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 2p0g_1_B DATA FIRST_RESID 2 DATA SEQUENCE NKAQIEIYYC RQCNWXLRSA WLSQELLHTF SEEIEYVALH PDTGGRFEIF DATA SEQUENCE CNGVQIWERK QEGGFPEAKV LKQRVRDLID 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.491 175.510 -0.032 0.000 1.280 2 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 3 K N 1.613 121.992 120.400 -0.034 0.000 2.240 3 K HA 0.648 4.967 4.320 -0.001 0.000 0.271 3 K C -0.739 175.807 176.600 -0.090 0.000 1.018 3 K CA -0.465 55.794 56.287 -0.046 0.000 0.874 3 K CB 1.190 33.677 32.500 -0.021 0.000 1.098 3 K HN 0.352 nan 8.250 nan 0.000 0.458 4 A N 3.665 126.413 122.820 -0.121 0.000 2.462 4 A HA 0.129 4.448 4.320 -0.001 0.000 0.243 4 A C -0.239 177.181 177.584 -0.274 0.000 1.076 4 A CA -0.014 51.919 52.037 -0.173 0.000 0.773 4 A CB 0.164 19.047 19.000 -0.195 0.000 1.010 4 A HN 0.658 nan 8.150 nan 0.000 0.493 5 Q N 1.415 121.024 119.800 -0.319 0.000 2.357 5 Q HA 0.538 4.878 4.340 -0.001 0.000 0.266 5 Q C -1.301 174.495 176.000 -0.341 0.000 1.021 5 Q CA 0.006 55.447 55.803 -0.604 0.000 0.784 5 Q CB 1.797 30.246 28.738 -0.482 0.000 1.243 5 Q HN 0.696 nan 8.270 nan 0.000 0.465 6 I N 2.482 122.863 120.570 -0.315 0.000 2.404 6 I HA 0.292 4.461 4.170 -0.001 0.000 0.293 6 I C -0.159 176.019 176.117 0.102 0.000 0.992 6 I CA -0.724 60.542 61.300 -0.056 0.000 1.149 6 I CB 1.509 39.480 38.000 -0.048 0.000 1.315 6 I HN 0.380 nan 8.210 nan 0.000 0.446 7 E N 7.513 127.827 120.200 0.189 0.000 2.187 7 E HA 0.567 4.916 4.350 -0.001 0.000 0.268 7 E C -0.855 175.853 176.600 0.179 0.000 0.896 7 E CA -0.547 55.991 56.400 0.229 0.000 0.766 7 E CB 2.974 32.829 29.700 0.259 0.000 1.142 7 E HN 0.455 nan 8.360 nan 0.000 0.408 8 I N 3.072 123.697 120.570 0.092 0.000 2.411 8 I HA 0.246 4.415 4.170 -0.001 0.000 0.284 8 I C -1.065 175.096 176.117 0.073 0.000 1.012 8 I CA -0.853 60.488 61.300 0.069 0.000 1.119 8 I CB 0.775 38.820 38.000 0.075 0.000 1.261 8 I HN 0.342 nan 8.210 nan 0.000 0.448 9 Y N 6.718 127.092 120.300 0.124 0.000 2.335 9 Y HA 0.459 5.008 4.550 -0.001 0.000 0.339 9 Y C -0.301 175.757 175.900 0.264 0.000 0.987 9 Y CA -0.747 57.460 58.100 0.178 0.000 1.140 9 Y CB 0.936 39.462 38.460 0.110 0.000 1.173 9 Y HN 0.417 nan 8.280 nan 0.000 0.486 10 Y N 0.488 121.032 120.300 0.406 0.000 2.477 10 Y HA 0.536 5.085 4.550 -0.002 0.000 0.347 10 Y C -0.434 175.768 175.900 0.504 0.000 0.981 10 Y CA -2.621 55.845 58.100 0.610 0.000 1.033 10 Y CB 0.264 39.128 38.460 0.674 0.000 1.245 10 Y HN 0.702 nan 8.280 nan 0.000 0.455 11 C N 6.114 125.784 119.300 0.618 0.000 2.601 11 C HA 0.118 4.577 4.460 -0.001 0.000 0.405 11 C C 2.144 177.185 174.990 0.086 0.000 1.441 11 C CA 0.146 59.271 59.018 0.179 0.000 1.555 11 C CB -0.901 26.779 27.740 -0.100 0.000 2.450 11 C HN 1.200 nan 8.230 nan 0.000 0.614 12 R N 3.109 123.583 120.500 -0.045 0.000 2.117 12 R HA -0.175 4.164 4.340 -0.001 0.000 0.243 12 R C 2.040 178.360 176.300 0.032 0.000 1.143 12 R CA 2.458 58.549 56.100 -0.015 0.000 0.968 12 R CB -0.082 30.186 30.300 -0.052 0.000 0.863 12 R HN 0.981 nan 8.270 nan 0.000 0.444 13 Q N -1.632 118.139 119.800 -0.048 0.000 2.247 13 Q HA 0.091 4.430 4.340 -0.001 0.000 0.211 13 Q C 1.009 176.908 176.000 -0.167 0.000 0.861 13 Q CA 0.029 55.789 55.803 -0.072 0.000 0.949 13 Q CB 0.522 29.222 28.738 -0.063 0.000 1.115 13 Q HN 0.257 nan 8.270 nan 0.000 0.507 14 C N 1.825 120.922 119.300 -0.339 0.000 2.613 14 C HA 0.173 4.632 4.460 -0.001 0.000 0.273 14 C C 0.791 175.477 174.990 -0.508 0.000 1.304 14 C CA 0.048 58.665 59.018 -0.669 0.000 1.702 14 C CB -2.107 24.626 27.740 -1.678 0.000 1.792 14 C HN 0.840 nan 8.230 nan 0.000 0.588 15 N N -0.439 118.169 118.700 -0.153 0.000 2.727 15 N HA -0.154 4.585 4.740 -0.001 0.000 0.251 15 N C -0.683 174.961 175.510 0.225 0.000 1.040 15 N CA 0.079 53.149 53.050 0.034 0.000 0.712 15 N CB -0.489 38.010 38.487 0.020 0.000 0.912 15 N HN 0.559 nan 8.380 nan 0.000 0.545 19 R N -0.438 120.076 120.500 0.024 0.000 2.148 19 R HA 0.035 4.375 4.340 -0.001 0.000 0.227 19 R C 1.424 177.842 176.300 0.198 0.000 1.103 19 R CA 1.812 57.990 56.100 0.130 0.000 0.983 19 R CB -0.521 29.720 30.300 -0.097 0.000 0.874 19 R HN 0.273 nan 8.270 nan 0.000 0.451 20 S N 1.276 117.024 115.700 0.079 0.000 2.371 20 S HA 0.031 4.500 4.470 -0.001 0.000 0.224 20 S C 2.166 176.779 174.600 0.021 0.000 1.029 20 S CA 0.916 59.162 58.200 0.076 0.000 0.978 20 S CB -0.043 63.074 63.200 -0.137 0.000 0.833 20 S HN 0.569 nan 8.310 nan 0.000 0.466 21 A N 0.688 123.506 122.820 -0.003 0.000 1.933 21 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 21 A C 1.811 179.450 177.584 0.091 0.000 1.175 21 A CA 1.461 53.516 52.037 0.029 0.000 0.628 21 A CB -0.925 18.088 19.000 0.021 0.000 0.814 21 A HN 0.729 nan 8.150 nan 0.000 0.444 22 W N 0.781 122.053 121.300 -0.047 0.000 2.353 22 W HA -0.142 4.518 4.660 -0.001 0.000 0.319 22 W C 1.656 178.159 176.519 -0.026 0.000 1.207 22 W CA 1.776 59.093 57.345 -0.046 0.000 1.291 22 W CB -0.809 28.610 29.460 -0.068 0.000 1.159 22 W HN 0.211 nan 8.180 nan 0.000 0.478 23 L N 1.027 121.980 121.223 -0.449 0.000 2.079 23 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 23 L C 2.935 179.615 176.870 -0.316 0.000 1.081 23 L CA 1.869 56.313 54.840 -0.660 0.000 0.752 23 L CB -1.277 40.546 42.059 -0.393 0.000 0.896 23 L HN 0.214 nan 8.230 nan 0.000 0.433 24 S N -0.383 115.235 115.700 -0.137 0.000 2.356 24 S HA -0.252 4.218 4.470 -0.001 0.000 0.223 24 S C 1.948 176.526 174.600 -0.035 0.000 1.032 24 S CA 1.465 59.636 58.200 -0.047 0.000 1.005 24 S CB -0.125 63.080 63.200 0.007 0.000 0.867 24 S HN 0.487 nan 8.310 nan 0.000 0.449 25 Q N 0.050 119.826 119.800 -0.040 0.000 2.167 25 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 25 Q C 2.289 178.277 176.000 -0.020 0.000 0.970 25 Q CA 1.193 56.995 55.803 -0.002 0.000 0.855 25 Q CB -0.119 28.635 28.738 0.027 0.000 0.911 25 Q HN 0.581 nan 8.270 nan 0.000 0.438 26 E N 0.778 120.891 120.200 -0.144 0.000 2.077 26 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 26 E C 2.098 178.671 176.600 -0.045 0.000 0.989 26 E CA 0.921 57.235 56.400 -0.144 0.000 0.800 26 E CB -0.097 29.379 29.700 -0.373 0.000 0.746 26 E HN 0.395 nan 8.360 nan 0.000 0.452 27 L N 0.345 121.556 121.223 -0.021 0.000 2.044 27 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 27 L C 2.647 179.611 176.870 0.156 0.000 1.075 27 L CA 0.711 55.630 54.840 0.131 0.000 0.747 27 L CB -0.467 41.661 42.059 0.115 0.000 0.903 27 L HN 0.089 nan 8.230 nan 0.000 0.435 28 L N -0.926 120.357 121.223 0.099 0.000 2.131 28 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 28 L C 2.622 179.545 176.870 0.089 0.000 1.092 28 L CA 1.084 55.983 54.840 0.100 0.000 0.759 28 L CB -0.598 41.512 42.059 0.085 0.000 0.903 28 L HN 0.314 nan 8.230 nan 0.000 0.435 29 H N -0.481 118.573 119.070 -0.027 0.000 2.363 29 H HA -0.099 4.456 4.556 -0.001 0.000 0.301 29 H C 2.215 177.470 175.328 -0.121 0.000 1.074 29 H CA 1.945 57.960 56.048 -0.055 0.000 1.354 29 H CB 0.124 29.854 29.762 -0.053 0.000 1.397 29 H HN 0.054 nan 8.280 nan 0.000 0.516 30 T N -0.476 113.959 114.554 -0.199 0.000 2.896 30 T HA -0.040 4.309 4.350 -0.001 0.000 0.263 30 T C 0.136 174.439 174.700 -0.662 0.000 1.050 30 T CA 1.001 62.785 62.100 -0.526 0.000 1.140 30 T CB -0.064 68.335 68.868 -0.782 0.000 0.877 30 T HN 0.192 nan 8.240 nan 0.000 0.457 31 F N 1.452 121.373 119.950 -0.049 0.000 2.928 31 F HA 0.327 4.853 4.527 -0.001 0.000 0.337 31 F C 1.778 177.554 175.800 -0.041 0.000 1.259 31 F CA -0.898 57.075 58.000 -0.045 0.000 1.267 31 F CB -0.349 38.628 39.000 -0.039 0.000 0.986 31 F HN 0.046 nan 8.300 nan 0.000 0.507 32 S N -0.973 114.749 115.700 0.036 0.000 2.440 32 S HA -0.222 4.247 4.470 -0.001 0.000 0.240 32 S C 1.400 176.024 174.600 0.039 0.000 1.014 32 S CA 1.652 59.867 58.200 0.025 0.000 0.980 32 S CB -0.218 62.960 63.200 -0.036 0.000 0.775 32 S HN 0.610 nan 8.310 nan 0.000 0.499 33 E N 0.095 120.323 120.200 0.047 0.000 2.473 33 E HA 0.113 4.462 4.350 -0.001 0.000 0.204 33 E C 0.933 177.563 176.600 0.049 0.000 0.994 33 E CA 0.267 56.690 56.400 0.039 0.000 0.945 33 E CB 0.320 30.034 29.700 0.023 0.000 0.990 33 E HN 0.571 nan 8.360 nan 0.000 0.493 34 E N 0.154 120.403 120.200 0.081 0.000 2.498 34 E HA 0.203 4.552 4.350 -0.001 0.000 0.203 34 E C -0.102 176.499 176.600 0.002 0.000 1.013 34 E CA 0.082 56.509 56.400 0.044 0.000 0.927 34 E CB 0.872 30.606 29.700 0.058 0.000 1.012 34 E HN 0.100 nan 8.360 nan 0.000 0.482 35 I N 1.142 121.728 120.570 0.027 0.000 2.377 35 I HA 0.132 4.301 4.170 -0.001 0.000 0.293 35 I C 1.307 177.421 176.117 -0.006 0.000 0.987 35 I CA -0.218 61.075 61.300 -0.013 0.000 1.185 35 I CB 1.943 39.959 38.000 0.026 0.000 1.341 35 I HN 0.031 nan 8.210 nan 0.000 0.455 36 E N 6.103 126.267 120.200 -0.059 0.000 2.051 36 E HA -0.095 4.254 4.350 -0.001 0.000 0.189 36 E C -0.911 175.765 176.600 0.126 0.000 0.979 36 E CA 1.040 57.448 56.400 0.012 0.000 0.803 36 E CB 0.500 30.183 29.700 -0.028 0.000 0.761 36 E HN 0.581 nan 8.360 nan 0.000 0.451 37 Y N -3.635 116.680 120.300 0.024 0.000 2.687 37 Y HA 0.469 5.019 4.550 -0.001 0.000 0.338 37 Y C -1.703 174.216 175.900 0.031 0.000 1.189 37 Y CA -1.423 56.692 58.100 0.026 0.000 1.097 37 Y CB 0.830 39.302 38.460 0.021 0.000 1.342 37 Y HN -0.303 nan 8.280 nan 0.000 0.461 38 V N 2.402 122.495 119.914 0.297 0.000 2.444 38 V HA 0.906 5.025 4.120 -0.001 0.000 0.294 38 V C -0.332 175.936 176.094 0.289 0.000 1.022 38 V CA -0.229 62.197 62.300 0.210 0.000 0.850 38 V CB 1.168 33.055 31.823 0.107 0.000 0.992 38 V HN 1.176 nan 8.190 nan 0.000 0.426 39 A N 5.947 128.955 122.820 0.314 0.000 2.331 39 A HA 0.888 5.207 4.320 -0.001 0.000 0.320 39 A C -0.952 176.706 177.584 0.124 0.000 1.138 39 A CA -0.552 51.588 52.037 0.173 0.000 0.790 39 A CB 0.968 20.080 19.000 0.185 0.000 1.206 39 A HN 0.797 nan 8.150 nan 0.000 0.470 40 L N 2.796 124.036 121.223 0.029 0.000 2.272 40 L HA 0.396 4.735 4.340 -0.001 0.000 0.289 40 L C -0.838 176.034 176.870 0.002 0.000 1.032 40 L CA -0.497 54.425 54.840 0.135 0.000 0.810 40 L CB 1.076 43.247 42.059 0.186 0.000 1.205 40 L HN 0.759 nan 8.230 nan 0.000 0.422 41 H N 3.800 122.843 119.070 -0.046 0.000 2.638 41 H HA 0.268 4.823 4.556 -0.001 0.000 0.303 41 H C -2.268 172.894 175.328 -0.277 0.000 1.034 41 H CA -1.911 54.018 56.048 -0.198 0.000 1.225 41 H CB 0.756 30.168 29.762 -0.583 0.000 1.394 41 H HN 0.320 nan 8.280 nan 0.000 0.477 42 P HA -0.013 nan 4.420 nan 0.000 0.267 42 P C -0.213 176.937 177.300 -0.250 0.000 1.209 42 P CA 0.240 62.989 63.100 -0.585 0.000 0.763 42 P CB 1.679 33.245 31.700 -0.223 0.000 0.816 43 D N 0.895 121.145 120.400 -0.249 0.000 2.758 43 D HA 0.342 4.981 4.640 -0.001 0.000 0.262 43 D C -0.059 176.243 176.300 0.003 0.000 1.113 43 D CA -0.171 53.828 54.000 -0.002 0.000 1.114 43 D CB 1.794 42.683 40.800 0.148 0.000 1.363 43 D HN 0.314 nan 8.370 nan 0.000 0.617 44 T N -2.464 112.119 114.554 0.048 0.000 2.862 44 T HA 0.560 4.909 4.350 -0.001 0.000 0.276 44 T C 0.886 175.612 174.700 0.044 0.000 0.974 44 T CA -0.445 61.675 62.100 0.032 0.000 0.966 44 T CB 0.750 69.638 68.868 0.032 0.000 1.072 44 T HN 0.407 nan 8.240 nan 0.000 0.538 45 G N -0.613 108.195 108.800 0.012 0.000 2.227 45 G HA2 0.295 4.254 3.960 -0.001 0.000 0.250 45 G HA3 0.295 4.254 3.960 -0.001 0.000 0.250 45 G C 1.352 176.288 174.900 0.060 0.000 0.910 45 G CA -0.012 45.088 45.100 -0.000 0.000 0.922 45 G HN 2.093 nan 8.290 nan 0.000 0.385 46 G N 1.703 110.522 108.800 0.032 0.000 2.216 46 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.269 46 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.269 46 G C 0.840 176.034 174.900 0.490 0.000 0.981 46 G CA 1.061 46.305 45.100 0.241 0.000 0.658 46 G HN 0.976 nan 8.290 nan 0.000 0.539 47 R N -0.628 120.124 120.500 0.419 0.000 2.340 47 R HA 0.588 4.928 4.340 -0.001 0.000 0.300 47 R C -1.248 175.477 176.300 0.709 0.000 1.069 47 R CA -0.607 55.758 56.100 0.441 0.000 0.984 47 R CB 0.179 30.638 30.300 0.265 0.000 1.003 47 R HN 0.293 nan 8.270 nan 0.000 0.459 48 F N 3.653 123.832 119.950 0.382 0.000 3.152 48 F HA 0.276 4.802 4.527 -0.001 0.000 0.367 48 F C -1.528 174.408 175.800 0.227 0.000 1.272 48 F CA -0.418 57.792 58.000 0.350 0.000 1.172 48 F CB 1.195 40.288 39.000 0.155 0.000 1.552 48 F HN 0.627 nan 8.300 nan 0.000 0.616 49 E N 6.309 126.390 120.200 -0.198 0.000 2.308 49 E HA 0.645 4.994 4.350 -0.001 0.000 0.275 49 E C -1.652 174.770 176.600 -0.297 0.000 0.890 49 E CA -0.675 55.586 56.400 -0.233 0.000 0.754 49 E CB 2.059 31.651 29.700 -0.179 0.000 1.207 49 E HN 0.611 nan 8.360 nan 0.000 0.426 50 I N 3.804 124.143 120.570 -0.385 0.000 2.509 50 I HA 0.448 4.617 4.170 -0.001 0.000 0.293 50 I C -1.043 174.818 176.117 -0.427 0.000 1.020 50 I CA -0.783 60.361 61.300 -0.260 0.000 1.088 50 I CB 1.204 39.111 38.000 -0.155 0.000 1.267 50 I HN 0.434 nan 8.210 nan 0.000 0.430 51 F N 4.288 124.279 119.950 0.069 0.000 2.546 51 F HA 0.535 5.061 4.527 -0.002 0.000 0.320 51 F C -0.202 175.601 175.800 0.005 0.000 1.076 51 F CA -0.764 57.262 58.000 0.043 0.000 0.928 51 F CB 1.844 40.886 39.000 0.069 0.000 1.189 51 F HN 0.327 nan 8.300 nan 0.000 0.465 52 C N 4.319 123.719 119.300 0.167 0.000 2.381 52 C HA 0.467 4.926 4.460 -0.001 0.000 0.328 52 C C -0.348 174.659 174.990 0.028 0.000 1.190 52 C CA -0.872 58.169 59.018 0.039 0.000 1.369 52 C CB -0.790 26.933 27.740 -0.027 0.000 2.029 52 C HN 0.883 nan 8.230 nan 0.000 0.448 53 N N 3.724 122.415 118.700 -0.015 0.000 2.727 53 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 53 N C 1.027 176.543 175.510 0.010 0.000 1.048 53 N CA 2.104 55.139 53.050 -0.024 0.000 0.714 53 N CB -1.302 37.160 38.487 -0.042 0.000 0.959 53 N HN 1.820 nan 8.380 nan 0.000 0.544 54 G N -3.058 105.766 108.800 0.039 0.000 2.234 54 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 54 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 54 G C 0.039 175.007 174.900 0.114 0.000 0.987 54 G CA 0.344 45.456 45.100 0.020 0.000 0.625 54 G HN 0.515 nan 8.290 nan 0.000 0.532 55 V N 2.074 122.078 119.914 0.150 0.000 2.407 55 V HA 0.432 4.552 4.120 -0.001 0.000 0.278 55 V C 0.806 177.043 176.094 0.237 0.000 1.037 55 V CA -0.384 62.013 62.300 0.162 0.000 0.900 55 V CB 1.735 33.597 31.823 0.066 0.000 0.983 55 V HN 0.463 nan 8.190 nan 0.000 0.459 56 Q N 4.381 124.323 119.800 0.237 0.000 2.262 56 Q HA 0.197 4.536 4.340 -0.001 0.000 0.272 56 Q C 0.597 176.539 176.000 -0.097 0.000 1.076 56 Q CA -0.010 55.739 55.803 -0.089 0.000 0.905 56 Q CB 0.612 29.273 28.738 -0.128 0.000 1.182 56 Q HN 0.909 nan 8.270 nan 0.000 0.390 57 I N 1.690 122.193 120.570 -0.111 0.000 4.082 57 I HA 0.446 4.615 4.170 -0.001 0.000 0.337 57 I C -0.418 175.773 176.117 0.122 0.000 1.352 57 I CA -0.545 60.758 61.300 0.004 0.000 1.097 57 I CB 0.444 38.465 38.000 0.035 0.000 1.048 57 I HN 0.455 nan 8.210 nan 0.000 0.393 58 W N 2.383 123.543 121.300 -0.234 0.000 3.901 58 W HA 0.414 5.074 4.660 -0.001 0.000 0.274 58 W C -2.138 174.235 176.519 -0.243 0.000 1.278 58 W CA -0.497 56.737 57.345 -0.186 0.000 1.235 58 W CB 1.824 31.211 29.460 -0.122 0.000 1.261 58 W HN -0.012 nan 8.180 nan 0.000 0.546 59 E N 4.927 124.790 120.200 -0.561 0.000 2.281 59 E HA 0.285 4.634 4.350 -0.001 0.000 0.266 59 E C 0.694 177.073 176.600 -0.368 0.000 0.893 59 E CA -0.403 55.811 56.400 -0.310 0.000 0.798 59 E CB 1.551 31.089 29.700 -0.271 0.000 1.245 59 E HN 0.573 nan 8.360 nan 0.000 0.410 60 R N 3.552 124.025 120.500 -0.046 0.000 2.115 60 R HA -0.222 4.117 4.340 -0.001 0.000 0.239 60 R C 1.089 177.285 176.300 -0.173 0.000 1.133 60 R CA 2.507 58.548 56.100 -0.097 0.000 0.935 60 R CB 0.097 30.341 30.300 -0.093 0.000 0.853 60 R HN 0.473 nan 8.270 nan 0.000 0.433 61 K N 0.071 120.409 120.400 -0.103 0.000 2.002 61 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 61 K C 2.319 178.834 176.600 -0.140 0.000 1.048 61 K CA 1.868 58.103 56.287 -0.086 0.000 0.930 61 K CB -0.295 32.181 32.500 -0.039 0.000 0.714 61 K HN 0.343 nan 8.250 nan 0.000 0.438 62 Q N 0.965 120.651 119.800 -0.190 0.000 2.045 62 Q HA -0.217 4.123 4.340 -0.001 0.000 0.206 62 Q C 1.649 177.474 176.000 -0.291 0.000 0.991 62 Q CA 1.633 57.301 55.803 -0.226 0.000 0.851 62 Q CB 0.172 28.751 28.738 -0.266 0.000 0.911 62 Q HN 0.224 nan 8.270 nan 0.000 0.418 63 E N -1.062 118.866 120.200 -0.453 0.000 2.371 63 E HA 0.037 4.386 4.350 -0.001 0.000 0.194 63 E C 0.858 177.316 176.600 -0.238 0.000 1.012 63 E CA 0.798 56.893 56.400 -0.508 0.000 0.860 63 E CB 0.336 29.348 29.700 -1.146 0.000 0.811 63 E HN 0.587 nan 8.360 nan 0.000 0.502 64 G N 0.819 109.511 108.800 -0.180 0.000 2.246 64 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.273 64 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.273 64 G C 0.527 175.398 174.900 -0.048 0.000 1.055 64 G CA 0.792 45.839 45.100 -0.088 0.000 0.851 64 G HN 0.708 nan 8.290 nan 0.000 0.500 65 G N -1.801 106.936 108.800 -0.105 0.000 2.356 65 G HA2 0.535 4.494 3.960 -0.001 0.000 0.266 65 G HA3 0.535 4.494 3.960 -0.001 0.000 0.266 65 G C -0.929 173.850 174.900 -0.201 0.000 1.312 65 G CA -0.361 44.675 45.100 -0.106 0.000 0.922 65 G HN 0.858 nan 8.290 nan 0.000 0.480 66 F N 2.078 122.097 119.950 0.116 0.000 2.492 66 F HA 0.650 5.176 4.527 -0.001 0.000 0.327 66 F C -1.564 174.124 175.800 -0.187 0.000 1.079 66 F CA -1.828 56.116 58.000 -0.094 0.000 0.967 66 F CB 2.043 40.775 39.000 -0.447 0.000 1.169 66 F HN 0.277 nan 8.300 nan 0.000 0.472 67 P HA 0.130 nan 4.420 nan 0.000 0.275 67 P C -0.948 176.166 177.300 -0.310 0.000 1.228 67 P CA -0.277 62.232 63.100 -0.986 0.000 0.786 67 P CB 1.050 31.663 31.700 -1.812 0.000 0.927 68 E N 0.692 120.804 120.200 -0.148 0.000 2.318 68 E HA 0.296 4.645 4.350 -0.001 0.000 0.265 68 E C 1.287 177.844 176.600 -0.072 0.000 1.069 68 E CA -0.675 55.727 56.400 0.004 0.000 0.893 68 E CB 0.811 30.543 29.700 0.053 0.000 1.076 68 E HN 0.432 nan 8.360 nan 0.000 0.414 69 A N 2.621 125.435 122.820 -0.010 0.000 1.908 69 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 69 A C 2.038 179.584 177.584 -0.063 0.000 1.181 69 A CA 1.963 53.922 52.037 -0.129 0.000 0.627 69 A CB -0.359 18.639 19.000 -0.003 0.000 0.818 69 A HN 0.658 nan 8.150 nan 0.000 0.445 70 K N -0.409 119.992 120.400 0.001 0.000 2.026 70 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 70 K C 1.826 178.442 176.600 0.027 0.000 1.048 70 K CA 1.613 57.911 56.287 0.018 0.000 0.929 70 K CB -0.282 32.239 32.500 0.034 0.000 0.713 70 K HN 0.226 nan 8.250 nan 0.000 0.439 71 V N 1.569 121.498 119.914 0.025 0.000 2.343 71 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 71 V C 2.296 178.417 176.094 0.044 0.000 1.051 71 V CA 1.529 63.864 62.300 0.057 0.000 1.036 71 V CB -0.426 31.459 31.823 0.103 0.000 0.654 71 V HN 0.349 nan 8.190 nan 0.000 0.451 72 L N -0.031 121.170 121.223 -0.037 0.000 2.056 72 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 72 L C 2.409 179.298 176.870 0.031 0.000 1.078 72 L CA 1.918 56.730 54.840 -0.047 0.000 0.749 72 L CB -0.657 41.298 42.059 -0.173 0.000 0.901 72 L HN 0.217 nan 8.230 nan 0.000 0.433 73 K N -0.860 119.582 120.400 0.070 0.000 2.063 73 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 73 K C 2.076 178.816 176.600 0.234 0.000 1.048 73 K CA 1.839 58.266 56.287 0.234 0.000 0.928 73 K CB -0.301 32.286 32.500 0.145 0.000 0.713 73 K HN 0.531 nan 8.250 nan 0.000 0.442 74 Q N 1.340 121.218 119.800 0.131 0.000 2.084 74 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 74 Q C 1.951 177.990 176.000 0.065 0.000 0.978 74 Q CA 1.373 57.239 55.803 0.104 0.000 0.844 74 Q CB 0.045 28.830 28.738 0.078 0.000 0.898 74 Q HN 0.249 nan 8.270 nan 0.000 0.426 75 R N -0.209 120.325 120.500 0.057 0.000 2.115 75 R HA -0.061 4.278 4.340 -0.001 0.000 0.230 75 R C 2.331 178.618 176.300 -0.022 0.000 1.111 75 R CA 1.206 57.327 56.100 0.034 0.000 0.976 75 R CB -0.051 30.292 30.300 0.071 0.000 0.870 75 R HN 0.165 nan 8.270 nan 0.000 0.445 76 V N 0.710 120.588 119.914 -0.061 0.000 2.379 76 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 76 V C 2.434 178.345 176.094 -0.306 0.000 1.044 76 V CA 1.485 63.658 62.300 -0.211 0.000 1.036 76 V CB -0.478 31.148 31.823 -0.329 0.000 0.664 76 V HN 0.274 nan 8.190 nan 0.000 0.453 77 R N 0.303 120.678 120.500 -0.210 0.000 2.091 77 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 77 R C 1.878 178.135 176.300 -0.070 0.000 1.136 77 R CA 2.023 58.052 56.100 -0.118 0.000 0.959 77 R CB -0.319 30.063 30.300 0.137 0.000 0.856 77 R HN 0.484 nan 8.270 nan 0.000 0.437 78 D N 0.221 120.598 120.400 -0.038 0.000 2.310 78 D HA -0.111 4.528 4.640 -0.001 0.000 0.212 78 D C 1.518 177.793 176.300 -0.043 0.000 0.965 78 D CA 0.872 54.858 54.000 -0.024 0.000 0.879 78 D CB 0.157 40.954 40.800 -0.006 0.000 0.921 78 D HN 0.350 nan 8.370 nan 0.000 0.510 79 L N -0.084 121.093 121.223 -0.076 0.000 2.590 79 L HA 0.209 4.548 4.340 -0.001 0.000 0.227 79 L C 1.754 178.567 176.870 -0.095 0.000 1.099 79 L CA 0.108 54.904 54.840 -0.075 0.000 0.872 79 L CB 0.488 42.503 42.059 -0.074 0.000 1.088 79 L HN -0.092 nan 8.230 nan 0.000 0.479 80 I N 0.174 120.667 120.570 -0.129 0.000 3.875 80 I HA 0.070 4.239 4.170 -0.001 0.000 0.329 80 I C -0.420 175.657 176.117 -0.067 0.000 1.295 80 I CA 0.108 61.332 61.300 -0.128 0.000 1.129 80 I CB -0.255 37.614 38.000 -0.219 0.000 1.008 80 I HN 0.343 nan 8.210 nan 0.000 0.413 81 D N 0.000 120.372 120.400 -0.047 0.000 6.856 81 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 81 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 81 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 81 D HN 0.000 nan 8.370 nan 0.000 0.683