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 1f5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCHYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 0.000 177.662 177.584 0.130 0.000 1.274 1 A CA 0.000 52.132 52.037 0.158 0.000 0.836 1 A CB 0.000 19.069 19.000 0.115 0.000 0.831 2 F N 0.155 120.139 119.950 0.057 0.000 2.440 2 F HA 0.702 5.223 4.527 -0.010 0.000 0.328 2 F C 0.321 176.176 175.800 0.093 0.000 1.070 2 F CA -0.462 57.585 58.000 0.078 0.000 1.011 2 F CB 2.218 41.254 39.000 0.061 0.000 1.226 2 F HN 0.383 nan 8.300 nan 0.000 0.491 3 V N 2.685 122.738 119.914 0.231 0.000 2.709 3 V HA 0.425 4.540 4.120 -0.009 0.000 0.308 3 V C -0.815 175.434 176.094 0.258 0.000 1.062 3 V CA -1.018 61.414 62.300 0.220 0.000 0.901 3 V CB 1.894 33.828 31.823 0.185 0.000 1.003 3 V HN 0.441 nan 8.190 nan 0.000 0.425 4 V N 4.013 124.067 119.914 0.234 0.000 2.461 4 V HA 0.501 4.616 4.120 -0.009 0.000 0.275 4 V C 0.768 177.014 176.094 0.254 0.000 1.047 4 V CA 0.026 62.450 62.300 0.206 0.000 0.955 4 V CB 1.312 33.160 31.823 0.043 0.000 0.988 4 V HN 1.113 nan 8.190 nan 0.000 0.471 5 T N -0.145 114.459 114.554 0.083 0.000 2.864 5 T HA 0.299 4.643 4.350 -0.009 0.000 0.276 5 T C 0.947 175.234 174.700 -0.688 0.000 1.006 5 T CA 0.021 61.804 62.100 -0.529 0.000 0.970 5 T CB 0.957 69.664 68.868 -0.269 0.000 1.420 5 T HN 0.530 nan 8.240 nan 0.000 0.601 6 D N 0.430 120.119 120.400 -1.186 0.000 2.154 6 D HA -0.233 4.402 4.640 -0.009 0.000 0.190 6 D C 1.837 178.103 176.300 -0.056 0.000 1.003 6 D CA 1.759 55.479 54.000 -0.467 0.000 0.849 6 D CB -0.290 40.430 40.800 -0.133 0.000 0.942 6 D HN 0.575 nan 8.370 nan 0.000 0.446 7 N N -0.747 117.969 118.700 0.026 0.000 2.519 7 N HA -0.123 4.611 4.740 -0.009 0.000 0.186 7 N C 1.421 177.024 175.510 0.156 0.000 1.062 7 N CA 0.525 53.645 53.050 0.117 0.000 0.910 7 N CB -0.441 38.127 38.487 0.134 0.000 0.958 7 N HN 0.383 nan 8.380 nan 0.000 0.445 8 C N -0.133 119.292 119.300 0.209 0.000 2.457 8 C HA 0.193 4.647 4.460 -0.009 0.000 0.278 8 C C 1.015 176.168 174.990 0.271 0.000 1.309 8 C CA -0.483 58.698 59.018 0.271 0.000 1.735 8 C CB -1.032 26.936 27.740 0.381 0.000 1.992 8 C HN 0.307 nan 8.230 nan 0.000 0.493 9 I N 2.908 123.637 120.570 0.266 0.000 2.826 9 I HA 0.028 4.192 4.170 -0.009 0.000 0.295 9 I C 1.036 177.125 176.117 -0.047 0.000 1.213 9 I CA 0.771 62.132 61.300 0.102 0.000 1.436 9 I CB 0.269 38.233 38.000 -0.060 0.000 1.348 9 I HN 0.423 nan 8.210 nan 0.000 0.570 10 K N 2.555 122.864 120.400 -0.152 0.000 3.547 10 K HA -0.211 4.104 4.320 -0.009 0.000 0.309 10 K C 0.567 177.044 176.600 -0.204 0.000 1.324 10 K CA 1.255 57.334 56.287 -0.347 0.000 0.988 10 K CB -1.893 30.122 32.500 -0.808 0.000 1.261 10 K HN 0.811 nan 8.250 nan 0.000 0.444 11 C N 0.099 119.305 119.300 -0.158 0.000 2.617 11 C HA 0.160 4.615 4.460 -0.009 0.000 0.297 11 C C 1.149 175.887 174.990 -0.421 0.000 1.689 11 C CA 0.250 59.056 59.018 -0.354 0.000 2.073 11 C CB 0.058 27.589 27.740 -0.349 0.000 1.751 11 C HN 0.545 nan 8.230 nan 0.000 0.731 12 K N 0.468 120.736 120.400 -0.220 0.000 3.730 12 K HA -0.241 4.074 4.320 -0.009 0.000 0.276 12 K C -0.084 176.428 176.600 -0.147 0.000 0.904 12 K CA 0.115 56.329 56.287 -0.122 0.000 0.741 12 K CB -1.083 31.366 32.500 -0.085 0.000 1.542 12 K HN 0.689 nan 8.250 nan 0.000 0.446 13 Y N 0.233 120.528 120.300 -0.008 0.000 2.293 13 Y HA -0.196 4.348 4.550 -0.009 0.000 0.291 13 Y C 2.125 177.994 175.900 -0.052 0.000 1.137 13 Y CA 1.791 59.877 58.100 -0.022 0.000 1.202 13 Y CB -0.040 38.410 38.460 -0.016 0.000 0.990 13 Y HN 0.748 nan 8.280 nan 0.000 0.537 14 T N -4.052 110.542 114.554 0.067 0.000 5.334 14 T HA -0.267 4.078 4.350 -0.009 0.000 0.288 14 T C 0.522 175.188 174.700 -0.057 0.000 1.733 14 T CA 0.926 63.000 62.100 -0.043 0.000 2.925 14 T CB -2.045 66.785 68.868 -0.064 0.000 1.649 14 T HN 0.414 nan 8.240 nan 0.000 1.007 15 D N 0.466 120.862 120.400 -0.007 0.000 2.371 15 D HA 0.066 4.700 4.640 -0.009 0.000 0.221 15 D C 2.252 178.501 176.300 -0.083 0.000 0.986 15 D CA 1.169 55.143 54.000 -0.043 0.000 0.899 15 D CB -0.282 40.491 40.800 -0.045 0.000 0.902 15 D HN 0.993 nan 8.370 nan 0.000 0.530 16 C N -0.675 118.550 119.300 -0.125 0.000 2.563 16 C HA 0.142 4.597 4.460 -0.009 0.000 0.268 16 C C 2.613 177.428 174.990 -0.292 0.000 1.365 16 C CA 0.026 58.946 59.018 -0.163 0.000 1.754 16 C CB -1.157 26.505 27.740 -0.130 0.000 1.932 16 C HN 0.195 nan 8.230 nan 0.000 0.536 17 V N -0.684 119.011 119.914 -0.364 0.000 2.591 17 V HA -0.002 4.112 4.120 -0.009 0.000 0.249 17 V C 2.513 178.533 176.094 -0.123 0.000 1.053 17 V CA 1.814 63.913 62.300 -0.336 0.000 1.068 17 V CB -0.836 30.810 31.823 -0.294 0.000 0.689 17 V HN 0.386 nan 8.190 nan 0.000 0.462 18 E N 0.702 120.842 120.200 -0.099 0.000 2.110 18 E HA -0.121 4.223 4.350 -0.009 0.000 0.193 18 E C 2.233 178.808 176.600 -0.042 0.000 0.988 18 E CA 1.654 58.018 56.400 -0.060 0.000 0.804 18 E CB -0.331 29.337 29.700 -0.054 0.000 0.745 18 E HN 0.555 nan 8.360 nan 0.000 0.458 19 V N 0.484 120.373 119.914 -0.043 0.000 3.541 19 V HA 0.003 4.118 4.120 -0.009 0.000 0.267 19 V C 0.823 176.908 176.094 -0.016 0.000 1.213 19 V CA 0.103 62.383 62.300 -0.033 0.000 1.149 19 V CB -0.086 31.711 31.823 -0.043 0.000 0.822 19 V HN 0.227 nan 8.190 nan 0.000 0.462 20 C N 4.135 123.446 119.300 0.017 0.000 2.624 20 C HA 0.295 4.750 4.460 -0.009 0.000 0.397 20 C C 0.151 175.152 174.990 0.017 0.000 1.331 20 C CA -0.901 58.148 59.018 0.052 0.000 1.716 20 C CB 0.417 28.271 27.740 0.191 0.000 2.452 20 C HN 0.543 nan 8.230 nan 0.000 0.586 21 P HA -0.049 nan 4.420 nan 0.000 0.229 21 P C 0.713 178.009 177.300 -0.007 0.000 1.160 21 P CA 1.429 64.523 63.100 -0.010 0.000 0.777 21 P CB -0.058 31.631 31.700 -0.017 0.000 0.814 22 V N -4.744 115.168 119.914 -0.004 0.000 3.276 22 V HA 0.298 4.412 4.120 -0.009 0.000 0.319 22 V C -0.389 175.702 176.094 -0.004 0.000 1.427 22 V CA -0.403 61.893 62.300 -0.006 0.000 1.102 22 V CB -1.064 30.753 31.823 -0.010 0.000 1.020 22 V HN -0.122 nan 8.190 nan 0.000 0.456 23 D N 1.394 121.800 120.400 0.009 0.000 2.740 23 D HA -0.211 4.424 4.640 -0.009 0.000 0.231 23 D C 0.804 177.081 176.300 -0.039 0.000 1.194 23 D CA 1.303 55.304 54.000 0.002 0.000 0.673 23 D CB -1.389 39.393 40.800 -0.029 0.000 0.995 23 D HN 0.956 nan 8.370 nan 0.000 0.411 24 C N -0.933 118.345 119.300 -0.036 0.000 2.563 24 C HA 0.358 4.813 4.460 -0.009 0.000 0.307 24 C C 0.688 175.657 174.990 -0.036 0.000 1.371 24 C CA -0.890 58.134 59.018 0.010 0.000 1.772 24 C CB -1.137 26.619 27.740 0.026 0.000 2.283 24 C HN 0.293 nan 8.230 nan 0.000 0.570 25 H N -0.302 118.696 119.070 -0.119 0.000 2.463 25 H HA 0.620 5.171 4.556 -0.009 0.000 0.332 25 H C -1.108 174.001 175.328 -0.366 0.000 1.127 25 H CA 0.314 56.322 56.048 -0.068 0.000 1.238 25 H CB 0.805 30.525 29.762 -0.070 0.000 1.478 25 H HN 0.400 nan 8.280 nan 0.000 0.499 26 Y N 0.329 120.771 120.300 0.236 0.000 2.442 26 Y HA 0.223 4.772 4.550 -0.002 0.000 0.344 26 Y C -0.182 175.870 175.900 0.253 0.000 0.976 26 Y CA -1.117 57.129 58.100 0.243 0.000 1.040 26 Y CB 1.638 40.274 38.460 0.294 0.000 1.228 26 Y HN 0.643 nan 8.280 nan 0.000 0.451 27 E N 1.201 121.501 120.200 0.166 0.000 2.207 27 E HA 0.827 5.171 4.350 -0.009 0.000 0.270 27 E C -0.468 175.637 176.600 -0.825 0.000 0.927 27 E CA -1.176 55.127 56.400 -0.162 0.000 0.799 27 E CB 2.258 31.851 29.700 -0.179 0.000 1.172 27 E HN 0.716 nan 8.360 nan 0.000 0.404 28 G N 1.296 109.296 108.800 -1.334 0.000 2.735 28 G HA2 0.395 4.350 3.960 -0.009 0.000 0.301 28 G HA3 0.395 4.350 3.960 -0.009 0.000 0.301 28 G C -2.034 172.449 174.900 -0.694 0.000 1.279 28 G CA -1.854 42.109 45.100 -1.894 0.000 1.019 28 G HN 0.387 nan 8.290 nan 0.000 0.497 29 P HA -0.086 nan 4.420 nan 0.000 0.216 29 P C 0.732 177.947 177.300 -0.141 0.000 1.150 29 P CA 1.585 64.562 63.100 -0.205 0.000 0.843 29 P CB 0.239 31.871 31.700 -0.113 0.000 0.787 30 N N -3.427 115.225 118.700 -0.081 0.000 2.390 30 N HA 0.161 4.895 4.740 -0.009 0.000 0.259 30 N C -0.718 174.877 175.510 0.143 0.000 1.395 30 N CA -0.464 52.569 53.050 -0.027 0.000 0.852 30 N CB -0.353 38.089 38.487 -0.076 0.000 1.371 30 N HN 0.008 nan 8.380 nan 0.000 0.491 31 F N -0.096 119.813 119.950 -0.069 0.000 2.741 31 F HA 0.693 5.213 4.527 -0.012 0.000 0.311 31 F C -2.178 173.680 175.800 0.096 0.000 1.149 31 F CA -1.192 56.857 58.000 0.081 0.000 0.930 31 F CB 1.051 40.217 39.000 0.277 0.000 1.312 31 F HN -0.111 nan 8.300 nan 0.000 0.450 32 L N 3.240 124.147 121.223 -0.527 0.000 2.388 32 L HA 0.870 5.205 4.340 -0.009 0.000 0.264 32 L C -1.016 175.574 176.870 -0.467 0.000 0.998 32 L CA -0.819 53.851 54.840 -0.283 0.000 0.817 32 L CB 2.237 44.214 42.059 -0.137 0.000 1.338 32 L HN 0.585 nan 8.230 nan 0.000 0.414 33 V N -0.372 119.556 119.914 0.023 0.000 3.102 33 V HA 0.682 4.797 4.120 -0.009 0.000 0.312 33 V C -0.638 175.567 176.094 0.184 0.000 1.135 33 V CA -0.785 61.552 62.300 0.061 0.000 1.022 33 V CB 2.147 34.049 31.823 0.132 0.000 1.056 33 V HN 0.550 nan 8.190 nan 0.000 0.436 34 I N 2.287 122.933 120.570 0.126 0.000 2.378 34 I HA 0.384 4.548 4.170 -0.009 0.000 0.291 34 I C -0.390 175.810 176.117 0.139 0.000 0.992 34 I CA -0.593 60.751 61.300 0.073 0.000 1.154 34 I CB 1.315 39.336 38.000 0.034 0.000 1.315 34 I HN 0.782 nan 8.210 nan 0.000 0.448 35 H N 9.198 128.338 119.070 0.117 0.000 2.944 35 H HA 0.149 4.699 4.556 -0.011 0.000 0.278 35 H C -1.729 173.624 175.328 0.043 0.000 1.083 35 H CA -2.048 54.037 56.048 0.060 0.000 1.479 35 H CB 1.338 31.164 29.762 0.105 0.000 1.486 35 H HN 0.375 nan 8.280 nan 0.000 0.493 36 P HA -0.149 nan 4.420 nan 0.000 0.218 36 P C 0.609 178.036 177.300 0.213 0.000 1.148 36 P CA 1.047 64.250 63.100 0.172 0.000 0.822 36 P CB 0.654 32.397 31.700 0.073 0.000 0.784 37 D N -0.013 120.602 120.400 0.358 0.000 2.234 37 D HA -0.064 4.571 4.640 -0.009 0.000 0.205 37 D C 1.862 178.176 176.300 0.023 0.000 0.962 37 D CA 0.864 54.959 54.000 0.158 0.000 0.855 37 D CB -0.115 40.781 40.800 0.161 0.000 0.951 37 D HN 0.423 nan 8.370 nan 0.000 0.500 38 E N -0.085 120.093 120.200 -0.036 0.000 2.276 38 E HA 0.022 4.366 4.350 -0.009 0.000 0.193 38 E C 0.834 177.439 176.600 0.008 0.000 0.983 38 E CA -0.163 56.192 56.400 -0.075 0.000 0.861 38 E CB 0.326 29.937 29.700 -0.148 0.000 0.817 38 E HN 0.060 nan 8.360 nan 0.000 0.485 39 C N 2.360 121.696 119.300 0.060 0.000 2.634 39 C HA 0.075 4.530 4.460 -0.009 0.000 0.418 39 C C 1.663 176.690 174.990 0.062 0.000 1.373 39 C CA -0.387 58.664 59.018 0.056 0.000 1.756 39 C CB -0.772 27.030 27.740 0.104 0.000 2.589 39 C HN 0.474 nan 8.230 nan 0.000 0.602 40 I N 1.723 122.315 120.570 0.037 0.000 3.861 40 I HA 0.283 4.447 4.170 -0.009 0.000 0.329 40 I C 0.410 176.566 176.117 0.065 0.000 1.321 40 I CA 0.129 61.453 61.300 0.041 0.000 1.126 40 I CB -0.495 37.513 38.000 0.014 0.000 1.018 40 I HN 0.600 nan 8.210 nan 0.000 0.407 41 D N 1.640 122.107 120.400 0.112 0.000 2.837 41 D HA -0.212 4.422 4.640 -0.009 0.000 0.230 41 D C 1.483 177.807 176.300 0.040 0.000 1.152 41 D CA 1.168 55.299 54.000 0.218 0.000 0.736 41 D CB -1.293 39.679 40.800 0.287 0.000 1.084 41 D HN 0.827 nan 8.370 nan 0.000 0.429 42 C N -1.506 117.727 119.300 -0.111 0.000 2.472 42 C HA 0.468 4.922 4.460 -0.009 0.000 0.278 42 C C 2.128 176.977 174.990 -0.234 0.000 1.447 42 C CA 0.938 59.882 59.018 -0.123 0.000 1.773 42 C CB -0.431 27.248 27.740 -0.102 0.000 1.793 42 C HN 0.963 nan 8.230 nan 0.000 0.544 43 A N -0.125 122.331 122.820 -0.607 0.000 3.413 43 A HA -0.228 4.086 4.320 -0.009 0.000 0.268 43 A C 1.147 178.482 177.584 -0.415 0.000 1.128 43 A CA 1.366 52.921 52.037 -0.802 0.000 1.062 43 A CB -2.072 16.816 19.000 -0.186 0.000 1.121 43 A HN 0.641 nan 8.150 nan 0.000 0.895 44 L N -0.183 120.866 121.223 -0.290 0.000 2.191 44 L HA -0.162 4.172 4.340 -0.009 0.000 0.212 44 L C 2.786 179.574 176.870 -0.137 0.000 1.103 44 L CA 2.346 57.089 54.840 -0.162 0.000 0.769 44 L CB -1.222 40.770 42.059 -0.112 0.000 0.908 44 L HN 1.109 nan 8.230 nan 0.000 0.438 45 C N -2.993 116.207 119.300 -0.168 0.000 2.495 45 C HA 0.001 4.456 4.460 -0.009 0.000 0.275 45 C C 2.406 177.357 174.990 -0.065 0.000 1.392 45 C CA -0.200 58.769 59.018 -0.081 0.000 1.766 45 C CB -0.727 27.016 27.740 0.004 0.000 1.933 45 C HN 0.566 nan 8.230 nan 0.000 0.519 46 E N 2.582 122.727 120.200 -0.092 0.000 2.070 46 E HA -0.182 4.162 4.350 -0.009 0.000 0.197 46 E C -0.358 176.210 176.600 -0.052 0.000 1.004 46 E CA 2.128 58.512 56.400 -0.026 0.000 0.805 46 E CB -0.813 28.924 29.700 0.060 0.000 0.744 46 E HN 0.563 nan 8.360 nan 0.000 0.451 47 P HA -0.023 nan 4.420 nan 0.000 0.241 47 P C 0.537 177.799 177.300 -0.063 0.000 1.191 47 P CA 0.665 63.732 63.100 -0.055 0.000 0.771 47 P CB 0.182 31.856 31.700 -0.044 0.000 0.929 48 E N -0.586 119.576 120.200 -0.063 0.000 2.385 48 E HA -0.012 4.332 4.350 -0.009 0.000 0.194 48 E C 0.618 177.171 176.600 -0.078 0.000 1.013 48 E CA 0.082 56.440 56.400 -0.069 0.000 0.866 48 E CB -0.702 28.960 29.700 -0.063 0.000 0.832 48 E HN 0.171 nan 8.360 nan 0.000 0.500 49 C N 3.140 122.402 119.300 -0.064 0.000 2.442 49 C HA 0.224 4.679 4.460 -0.009 0.000 0.362 49 C C -1.216 173.719 174.990 -0.092 0.000 1.242 49 C CA -1.746 57.244 59.018 -0.047 0.000 1.741 49 C CB 0.045 27.782 27.740 -0.005 0.000 2.378 49 C HN 0.071 nan 8.230 nan 0.000 0.549 50 P HA -0.053 nan 4.420 nan 0.000 0.219 50 P C 1.169 178.400 177.300 -0.116 0.000 1.146 50 P CA 1.512 64.422 63.100 -0.316 0.000 0.808 50 P CB 0.123 31.305 31.700 -0.865 0.000 0.779 51 A N -0.721 122.139 122.820 0.067 0.000 2.238 51 A HA -0.070 4.245 4.320 -0.009 0.000 0.208 51 A C 0.834 178.463 177.584 0.076 0.000 1.177 51 A CA 0.196 52.342 52.037 0.181 0.000 0.804 51 A CB -0.930 18.257 19.000 0.312 0.000 0.823 51 A HN 0.170 nan 8.150 nan 0.000 0.482 52 Q N -2.220 117.579 119.800 -0.002 0.000 2.434 52 Q HA -0.282 4.052 4.340 -0.009 0.000 0.299 52 Q C 0.873 176.798 176.000 -0.124 0.000 1.286 52 Q CA 0.304 56.054 55.803 -0.089 0.000 0.872 52 Q CB -1.919 26.779 28.738 -0.067 0.000 1.193 52 Q HN 0.815 nan 8.270 nan 0.000 0.466 53 A N -0.317 122.478 122.820 -0.041 0.000 2.267 53 A HA 0.265 4.579 4.320 -0.009 0.000 0.213 53 A C 0.704 178.304 177.584 0.027 0.000 1.192 53 A CA -0.043 52.021 52.037 0.045 0.000 0.851 53 A CB 0.539 19.611 19.000 0.120 0.000 0.881 53 A HN 0.414 nan 8.150 nan 0.000 0.494 54 I N 0.169 120.664 120.570 -0.126 0.000 2.353 54 I HA 0.471 4.636 4.170 -0.009 0.000 0.293 54 I C -0.959 175.022 176.117 -0.227 0.000 0.992 54 I CA -0.309 60.988 61.300 -0.005 0.000 1.268 54 I CB 1.132 39.186 38.000 0.089 0.000 1.387 54 I HN 0.106 nan 8.210 nan 0.000 0.478 55 F N 2.419 122.448 119.950 0.132 0.000 2.613 55 F HA 0.339 4.860 4.527 -0.010 0.000 0.310 55 F C 0.377 176.040 175.800 -0.228 0.000 1.085 55 F CA -0.804 57.208 58.000 0.020 0.000 0.945 55 F CB 1.901 40.889 39.000 -0.020 0.000 1.298 55 F HN 0.407 nan 8.300 nan 0.000 0.455 56 S N -0.004 115.447 115.700 -0.416 0.000 2.593 56 S HA 0.118 4.583 4.470 -0.009 0.000 0.269 56 S C 1.037 175.419 174.600 -0.364 0.000 1.334 56 S CA -0.353 57.187 58.200 -1.100 0.000 1.015 56 S CB 1.251 63.856 63.200 -0.993 0.000 0.912 56 S HN 0.882 nan 8.310 nan 0.000 0.541 57 E N 0.865 120.891 120.200 -0.289 0.000 2.070 57 E HA -0.254 4.090 4.350 -0.009 0.000 0.197 57 E C 0.698 177.244 176.600 -0.090 0.000 1.004 57 E CA 1.809 58.142 56.400 -0.112 0.000 0.805 57 E CB -0.237 29.422 29.700 -0.067 0.000 0.744 57 E HN 0.766 nan 8.360 nan 0.000 0.451 58 D N 0.022 120.360 120.400 -0.103 0.000 2.350 58 D HA -0.101 4.533 4.640 -0.009 0.000 0.216 58 D C 0.768 177.035 176.300 -0.056 0.000 0.968 58 D CA 0.805 54.766 54.000 -0.066 0.000 0.894 58 D CB 0.020 40.789 40.800 -0.052 0.000 0.909 58 D HN 0.375 nan 8.370 nan 0.000 0.520 59 E N -0.232 119.934 120.200 -0.056 0.000 2.526 59 E HA 0.099 4.444 4.350 -0.009 0.000 0.208 59 E C -0.094 176.427 176.600 -0.133 0.000 0.997 59 E CA -0.148 56.242 56.400 -0.017 0.000 0.961 59 E CB 1.381 31.138 29.700 0.095 0.000 1.030 59 E HN -0.055 nan 8.360 nan 0.000 0.483 60 V N 3.925 123.733 119.914 -0.177 0.000 2.540 60 V HA 0.009 4.123 4.120 -0.009 0.000 0.297 60 V C -2.022 173.855 176.094 -0.362 0.000 1.024 60 V CA -0.995 61.086 62.300 -0.365 0.000 1.105 60 V CB 0.044 31.782 31.823 -0.142 0.000 0.938 60 V HN 0.044 nan 8.190 nan 0.000 0.482 61 P HA -0.031 nan 4.420 nan 0.000 0.267 61 P C 0.971 178.178 177.300 -0.154 0.000 1.201 61 P CA 0.036 62.952 63.100 -0.306 0.000 0.775 61 P CB 0.536 32.038 31.700 -0.331 0.000 0.854 62 E N 2.323 122.467 120.200 -0.094 0.000 2.118 62 E HA -0.241 4.103 4.350 -0.009 0.000 0.195 62 E C 0.743 177.325 176.600 -0.030 0.000 0.992 62 E CA 1.786 58.154 56.400 -0.052 0.000 0.804 62 E CB -0.338 29.340 29.700 -0.036 0.000 0.741 62 E HN 0.512 nan 8.360 nan 0.000 0.458 63 D N -1.189 119.196 120.400 -0.025 0.000 2.324 63 D HA -0.075 4.560 4.640 -0.009 0.000 0.235 63 D C 1.209 177.540 176.300 0.053 0.000 1.095 63 D CA 0.240 54.245 54.000 0.009 0.000 0.871 63 D CB -0.188 40.620 40.800 0.014 0.000 0.906 63 D HN 0.219 nan 8.370 nan 0.000 0.522 64 M N -0.356 119.275 119.600 0.051 0.000 2.511 64 M HA 0.122 4.596 4.480 -0.009 0.000 0.387 64 M C 0.869 177.291 176.300 0.204 0.000 1.112 64 M CA -0.320 55.099 55.300 0.198 0.000 0.921 64 M CB 1.055 33.715 32.600 0.101 0.000 1.501 64 M HN -0.165 nan 8.290 nan 0.000 0.538 65 Q N 1.055 120.898 119.800 0.072 0.000 2.234 65 Q HA -0.206 4.128 4.340 -0.009 0.000 0.206 65 Q C 1.652 177.678 176.000 0.042 0.000 0.980 65 Q CA 1.652 57.479 55.803 0.040 0.000 0.869 65 Q CB -0.091 28.646 28.738 -0.001 0.000 0.912 65 Q HN 0.491 nan 8.270 nan 0.000 0.436 66 E N 0.168 120.370 120.200 0.003 0.000 2.204 66 E HA -0.141 4.204 4.350 -0.009 0.000 0.195 66 E C 1.335 177.839 176.600 -0.161 0.000 0.990 66 E CA 0.833 57.161 56.400 -0.120 0.000 0.821 66 E CB -0.335 29.225 29.700 -0.233 0.000 0.750 66 E HN 0.307 nan 8.360 nan 0.000 0.477 67 F N -0.065 119.894 119.950 0.016 0.000 2.365 67 F HA 0.003 4.525 4.527 -0.008 0.000 0.300 67 F C 1.917 177.756 175.800 0.065 0.000 1.090 67 F CA 0.656 58.697 58.000 0.070 0.000 1.408 67 F CB -0.149 38.927 39.000 0.127 0.000 1.060 67 F HN 0.063 nan 8.300 nan 0.000 0.534 68 I N 0.183 120.853 120.570 0.168 0.000 2.113 68 I HA -0.340 3.824 4.170 -0.009 0.000 0.238 68 I C 2.695 178.838 176.117 0.042 0.000 1.070 68 I CA 1.863 63.222 61.300 0.098 0.000 1.332 68 I CB -0.818 37.212 38.000 0.049 0.000 1.044 68 I HN 0.185 nan 8.210 nan 0.000 0.402 69 Q N 0.959 120.757 119.800 -0.004 0.000 2.167 69 Q HA -0.228 4.107 4.340 -0.009 0.000 0.202 69 Q C 2.252 178.215 176.000 -0.063 0.000 0.970 69 Q CA 1.420 57.197 55.803 -0.043 0.000 0.855 69 Q CB -0.531 28.171 28.738 -0.061 0.000 0.911 69 Q HN 0.397 nan 8.270 nan 0.000 0.438 70 L N 1.788 122.974 121.223 -0.061 0.000 2.046 70 L HA -0.156 4.179 4.340 -0.009 0.000 0.208 70 L C 1.859 178.716 176.870 -0.021 0.000 1.077 70 L CA 1.904 56.696 54.840 -0.079 0.000 0.747 70 L CB -0.815 41.164 42.059 -0.135 0.000 0.896 70 L HN 0.325 nan 8.230 nan 0.000 0.432 71 N N -0.614 118.131 118.700 0.075 0.000 2.120 71 N HA -0.192 4.543 4.740 -0.009 0.000 0.188 71 N C 1.754 177.218 175.510 -0.076 0.000 1.024 71 N CA 1.355 54.445 53.050 0.067 0.000 0.852 71 N CB -0.086 38.477 38.487 0.127 0.000 1.003 71 N HN 0.508 nan 8.380 nan 0.000 0.424 72 A N 1.626 124.387 122.820 -0.099 0.000 1.877 72 A HA -0.183 4.131 4.320 -0.009 0.000 0.216 72 A C 2.026 179.459 177.584 -0.252 0.000 1.186 72 A CA 1.462 53.383 52.037 -0.193 0.000 0.620 72 A CB -0.502 18.422 19.000 -0.128 0.000 0.822 72 A HN 0.333 nan 8.150 nan 0.000 0.443 73 E N -0.138 119.941 120.200 -0.202 0.000 2.047 73 E HA -0.111 4.233 4.350 -0.009 0.000 0.191 73 E C 1.916 178.333 176.600 -0.305 0.000 0.987 73 E CA 1.263 57.529 56.400 -0.223 0.000 0.799 73 E CB -0.287 29.300 29.700 -0.189 0.000 0.752 73 E HN 0.606 nan 8.360 nan 0.000 0.449 74 L N 0.457 121.455 121.223 -0.375 0.000 2.217 74 L HA -0.038 4.297 4.340 -0.009 0.000 0.211 74 L C 2.413 179.021 176.870 -0.435 0.000 1.107 74 L CA 0.527 54.992 54.840 -0.626 0.000 0.783 74 L CB -0.324 41.145 42.059 -0.983 0.000 0.919 74 L HN 0.139 nan 8.230 nan 0.000 0.442 75 A N -0.497 122.124 122.820 -0.331 0.000 2.121 75 A HA -0.141 4.174 4.320 -0.009 0.000 0.218 75 A C 2.123 179.377 177.584 -0.549 0.000 1.154 75 A CA 1.158 52.942 52.037 -0.421 0.000 0.679 75 A CB -0.196 18.490 19.000 -0.523 0.000 0.795 75 A HN 0.289 nan 8.150 nan 0.000 0.458 76 E N -0.604 119.367 120.200 -0.382 0.000 2.299 76 E HA -0.037 4.308 4.350 -0.009 0.000 0.193 76 E C 1.863 178.379 176.600 -0.140 0.000 0.998 76 E CA 1.464 57.714 56.400 -0.251 0.000 0.851 76 E CB 0.164 29.743 29.700 -0.202 0.000 0.795 76 E HN 0.655 nan 8.360 nan 0.000 0.492 77 V N -4.069 115.764 119.914 -0.135 0.000 3.604 77 V HA 0.273 4.387 4.120 -0.009 0.000 0.277 77 V C 0.434 176.653 176.094 0.209 0.000 1.399 77 V CA -0.493 61.800 62.300 -0.012 0.000 1.034 77 V CB 0.044 31.823 31.823 -0.074 0.000 0.824 77 V HN -0.067 nan 8.190 nan 0.000 0.439 78 W N 2.362 123.692 121.300 0.050 0.000 2.436 78 W HA 0.654 5.311 4.660 -0.005 0.000 0.347 78 W C -2.382 174.286 176.519 0.247 0.000 1.136 78 W CA -2.810 54.615 57.345 0.134 0.000 1.286 78 W CB 0.469 30.025 29.460 0.161 0.000 1.253 78 W HN 0.018 nan 8.180 nan 0.000 0.617 79 P HA -0.010 nan 4.420 nan 0.000 0.275 79 P C -0.232 177.213 177.300 0.242 0.000 1.228 79 P CA -0.174 63.088 63.100 0.270 0.000 0.786 79 P CB 0.912 32.677 31.700 0.108 0.000 0.927 80 N N 2.187 120.955 118.700 0.113 0.000 2.492 80 N HA 0.162 4.896 4.740 -0.009 0.000 0.260 80 N C -0.660 174.745 175.510 -0.176 0.000 1.215 80 N CA -0.311 52.566 53.050 -0.289 0.000 0.923 80 N CB 0.319 38.673 38.487 -0.222 0.000 1.092 80 N HN 0.415 nan 8.380 nan 0.000 0.448 81 I N 2.733 123.171 120.570 -0.219 0.000 2.447 81 I HA 0.178 4.342 4.170 -0.009 0.000 0.287 81 I C 0.516 176.565 176.117 -0.113 0.000 1.023 81 I CA -0.326 60.899 61.300 -0.124 0.000 1.083 81 I CB 1.615 39.554 38.000 -0.101 0.000 1.245 81 I HN 0.700 nan 8.210 nan 0.000 0.434 82 T N 1.283 115.784 114.554 -0.088 0.000 3.058 82 T HA 0.410 4.754 4.350 -0.009 0.000 0.278 82 T C 0.232 174.894 174.700 -0.063 0.000 0.974 82 T CA -0.230 61.830 62.100 -0.067 0.000 0.893 82 T CB 0.034 68.869 68.868 -0.054 0.000 1.138 82 T HN 0.585 nan 8.240 nan 0.000 0.529 83 E N 1.320 121.480 120.200 -0.068 0.000 2.256 83 E HA 0.423 4.767 4.350 -0.009 0.000 0.267 83 E C -0.863 175.697 176.600 -0.067 0.000 0.892 83 E CA -1.125 55.239 56.400 -0.059 0.000 0.775 83 E CB 1.793 31.466 29.700 -0.046 0.000 1.207 83 E HN -0.029 nan 8.360 nan 0.000 0.420 84 K N 2.905 123.269 120.400 -0.059 0.000 2.401 84 K HA 0.119 4.433 4.320 -0.009 0.000 0.278 84 K C -0.703 175.872 176.600 -0.041 0.000 1.018 84 K CA 0.494 56.749 56.287 -0.054 0.000 0.981 84 K CB 0.799 33.273 32.500 -0.043 0.000 0.933 84 K HN 0.490 nan 8.250 nan 0.000 0.477 85 K N 2.396 122.773 120.400 -0.037 0.000 2.378 85 K HA 0.236 4.550 4.320 -0.009 0.000 0.244 85 K C -0.899 175.693 176.600 -0.013 0.000 1.039 85 K CA -0.763 55.505 56.287 -0.031 0.000 0.863 85 K CB 1.091 33.565 32.500 -0.045 0.000 1.326 85 K HN 0.539 nan 8.250 nan 0.000 0.460 86 D N 2.406 122.799 120.400 -0.011 0.000 2.382 86 D HA 0.181 4.815 4.640 -0.009 0.000 0.245 86 D C -2.166 174.135 176.300 0.001 0.000 1.120 86 D CA -0.964 53.039 54.000 0.006 0.000 0.890 86 D CB 0.983 41.783 40.800 0.001 0.000 1.201 86 D HN 0.262 nan 8.370 nan 0.000 0.433 87 P HA 0.060 nan 4.420 nan 0.000 0.271 87 P C 0.115 177.374 177.300 -0.069 0.000 1.244 87 P CA -0.328 62.755 63.100 -0.029 0.000 0.793 87 P CB 0.623 32.353 31.700 0.050 0.000 0.984 88 L N 2.991 124.135 121.223 -0.131 0.000 2.483 88 L HA 0.024 4.358 4.340 -0.009 0.000 0.276 88 L C -0.664 176.176 176.870 -0.050 0.000 1.213 88 L CA -0.996 53.787 54.840 -0.095 0.000 0.843 88 L CB -0.292 41.692 42.059 -0.126 0.000 1.107 88 L HN 0.459 nan 8.230 nan 0.000 0.487 89 P HA -0.242 nan 4.420 nan 0.000 0.218 89 P C 0.181 177.503 177.300 0.037 0.000 1.165 89 P CA 1.686 64.791 63.100 0.009 0.000 0.922 89 P CB 0.103 31.809 31.700 0.010 0.000 0.794 90 D N -1.328 119.115 120.400 0.072 0.000 2.894 90 D HA 0.344 4.979 4.640 -0.009 0.000 0.273 90 D C 1.468 177.876 176.300 0.179 0.000 1.328 90 D CA -0.082 53.995 54.000 0.129 0.000 0.845 90 D CB 0.280 41.191 40.800 0.185 0.000 1.072 90 D HN 0.083 nan 8.370 nan 0.000 0.484 91 A N 0.930 123.791 122.820 0.068 0.000 1.892 91 A HA -0.265 4.049 4.320 -0.009 0.000 0.218 91 A C 2.064 179.716 177.584 0.113 0.000 1.188 91 A CA 1.602 53.634 52.037 -0.009 0.000 0.631 91 A CB -0.343 18.491 19.000 -0.278 0.000 0.822 91 A HN 0.357 nan 8.150 nan 0.000 0.447 92 E N -0.413 119.870 120.200 0.137 0.000 2.153 92 E HA -0.251 4.094 4.350 -0.009 0.000 0.194 92 E C 1.175 177.819 176.600 0.072 0.000 0.988 92 E CA 1.381 57.864 56.400 0.138 0.000 0.811 92 E CB -0.166 29.596 29.700 0.103 0.000 0.746 92 E HN 0.558 nan 8.360 nan 0.000 0.466 93 D N -0.356 120.060 120.400 0.028 0.000 2.144 93 D HA -0.154 4.480 4.640 -0.009 0.000 0.199 93 D C 1.065 177.220 176.300 -0.242 0.000 0.984 93 D CA 0.987 54.902 54.000 -0.143 0.000 0.834 93 D CB -0.323 40.335 40.800 -0.238 0.000 0.955 93 D HN 0.431 nan 8.370 nan 0.000 0.465 94 W N 0.913 122.205 121.300 -0.013 0.000 3.077 94 W HA 0.104 4.759 4.660 -0.007 0.000 0.266 94 W C 0.492 177.024 176.519 0.021 0.000 1.300 94 W CA -0.579 56.758 57.345 -0.013 0.000 1.586 94 W CB 0.259 29.689 29.460 -0.050 0.000 1.103 94 W HN -0.235 nan 8.180 nan 0.000 0.652 95 D N 0.410 120.942 120.400 0.220 0.000 2.349 95 D HA 0.238 4.873 4.640 -0.009 0.000 0.266 95 D C 1.234 177.622 176.300 0.145 0.000 1.293 95 D CA 1.660 55.783 54.000 0.205 0.000 0.926 95 D CB 0.562 41.512 40.800 0.250 0.000 1.090 95 D HN 0.319 nan 8.370 nan 0.000 0.502 96 G N 2.586 111.473 108.800 0.146 0.000 2.253 96 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.209 96 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.209 96 G C 0.307 175.270 174.900 0.105 0.000 0.997 96 G CA 0.007 45.171 45.100 0.107 0.000 0.640 96 G HN 0.537 nan 8.290 nan 0.000 0.496 97 V N 4.312 124.308 119.914 0.137 0.000 2.572 97 V HA 0.424 4.539 4.120 -0.009 0.000 0.291 97 V C 0.889 177.092 176.094 0.181 0.000 1.039 97 V CA -0.089 62.301 62.300 0.149 0.000 1.055 97 V CB 1.319 33.268 31.823 0.210 0.000 0.969 97 V HN 0.529 nan 8.190 nan 0.000 0.482 98 K N 3.279 123.767 120.400 0.146 0.000 2.090 98 K HA 0.495 4.810 4.320 -0.009 0.000 0.250 98 K C 0.793 177.488 176.600 0.158 0.000 1.004 98 K CA 0.097 56.465 56.287 0.136 0.000 0.919 98 K CB 0.540 33.098 32.500 0.098 0.000 1.045 98 K HN 1.097 nan 8.250 nan 0.000 0.471 99 G N 1.435 110.318 108.800 0.139 0.000 2.249 99 G HA2 -0.325 3.629 3.960 -0.009 0.000 0.273 99 G HA3 -0.325 3.629 3.960 -0.009 0.000 0.273 99 G C 0.418 175.408 174.900 0.149 0.000 1.036 99 G CA 0.734 45.910 45.100 0.128 0.000 0.824 99 G HN 0.722 nan 8.290 nan 0.000 0.504 100 K N -0.882 119.635 120.400 0.196 0.000 2.555 100 K HA 0.125 4.440 4.320 -0.009 0.000 0.193 100 K C 2.390 179.060 176.600 0.117 0.000 1.032 100 K CA 0.707 57.134 56.287 0.234 0.000 1.004 100 K CB 0.005 32.624 32.500 0.199 0.000 0.804 100 K HN 0.419 nan 8.250 nan 0.000 0.496 101 L N 2.290 123.572 121.223 0.099 0.000 2.187 101 L HA -0.233 4.101 4.340 -0.009 0.000 0.213 101 L C 2.309 179.135 176.870 -0.073 0.000 1.100 101 L CA 1.717 56.566 54.840 0.016 0.000 0.765 101 L CB -0.482 41.576 42.059 -0.001 0.000 0.904 101 L HN 0.246 nan 8.230 nan 0.000 0.437 102 Q N -2.135 117.600 119.800 -0.109 0.000 2.364 102 Q HA -0.213 4.122 4.340 -0.009 0.000 0.209 102 Q C 1.030 176.854 176.000 -0.294 0.000 0.977 102 Q CA 1.997 57.669 55.803 -0.218 0.000 0.885 102 Q CB -0.550 28.015 28.738 -0.288 0.000 0.941 102 Q HN 0.661 nan 8.270 nan 0.000 0.464 103 H N -0.423 118.605 119.070 -0.069 0.000 2.652 103 H HA 0.232 4.783 4.556 -0.009 0.000 0.274 103 H C -0.372 174.887 175.328 -0.115 0.000 1.021 103 H CA -0.753 55.224 56.048 -0.118 0.000 1.187 103 H CB 0.664 30.284 29.762 -0.238 0.000 1.505 103 H HN 0.119 nan 8.280 nan 0.000 0.530 104 L N 2.645 123.863 121.223 -0.007 0.000 2.559 104 L HA 0.014 4.349 4.340 -0.009 0.000 0.274 104 L C -0.116 176.786 176.870 0.054 0.000 1.205 104 L CA 0.313 55.149 54.840 -0.008 0.000 0.907 104 L CB 0.357 42.372 42.059 -0.075 0.000 1.153 104 L HN 0.174 nan 8.230 nan 0.000 0.490 105 E N 3.864 124.130 120.200 0.110 0.000 2.179 105 E HA 0.409 4.753 4.350 -0.009 0.000 0.275 105 E C -0.632 176.129 176.600 0.268 0.000 0.945 105 E CA -0.954 55.521 56.400 0.124 0.000 0.792 105 E CB 1.617 31.352 29.700 0.058 0.000 1.125 105 E HN 0.470 nan 8.360 nan 0.000 0.397 106 R N 0.000 120.648 120.500 0.247 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.333 56.100 0.388 0.000 0.921 106 R CB 0.000 30.426 30.300 0.210 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535