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 3nnh_1_D DATA FIRST_RESID 14 DATA SEQUENCE DAIKMFVGQV PRTWSEKDLR ELFEQYGAVY EINVLRDRSQ NPPQSKGCCF DATA SEQUENCE VTFYTRKAAL EAQNALHNMK VLPGMHHPIQ MKPADSE 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.313 176.300 0.022 0.000 2.045 14 D CA 0.000 54.005 54.000 0.008 0.000 0.868 14 D CB 0.000 40.804 40.800 0.006 0.000 0.688 15 A N 2.685 125.512 122.820 0.012 0.000 2.583 15 A HA 0.866 5.186 4.320 -0.000 0.000 0.289 15 A C -1.467 176.133 177.584 0.026 0.000 1.151 15 A CA -0.751 51.306 52.037 0.033 0.000 0.695 15 A CB 1.519 20.537 19.000 0.030 0.000 1.290 15 A HN 0.540 nan 8.150 nan 0.000 0.419 16 I N -0.238 120.362 120.570 0.051 0.000 2.828 16 I HA 0.546 4.716 4.170 -0.000 0.000 0.302 16 I C -0.880 175.273 176.117 0.060 0.000 1.101 16 I CA -0.706 60.617 61.300 0.040 0.000 1.031 16 I CB 1.937 39.956 38.000 0.032 0.000 1.231 16 I HN 0.699 nan 8.210 nan 0.000 0.427 17 K N 8.017 128.435 120.400 0.030 0.000 2.240 17 K HA 0.423 4.743 4.320 -0.000 0.000 0.271 17 K C -1.182 175.471 176.600 0.089 0.000 1.018 17 K CA -0.665 55.642 56.287 0.034 0.000 0.874 17 K CB 0.976 33.443 32.500 -0.056 0.000 1.098 17 K HN 0.598 nan 8.250 nan 0.000 0.458 18 M N 4.300 123.978 119.600 0.130 0.000 2.478 18 M HA 0.320 4.800 4.480 -0.000 0.000 0.327 18 M C -0.418 176.049 176.300 0.279 0.000 1.187 18 M CA -0.787 54.603 55.300 0.150 0.000 1.022 18 M CB 0.861 33.503 32.600 0.070 0.000 1.629 18 M HN 0.538 nan 8.290 nan 0.000 0.461 19 F N 1.966 121.996 119.950 0.133 0.000 2.443 19 F HA 0.666 5.193 4.527 -0.000 0.000 0.335 19 F C -1.119 174.676 175.800 -0.009 0.000 1.104 19 F CA -0.751 57.305 58.000 0.093 0.000 1.013 19 F CB 1.005 40.081 39.000 0.126 0.000 1.136 19 F HN 0.228 nan 8.300 nan 0.000 0.470 20 V N 5.497 124.735 119.914 -1.127 0.000 2.525 20 V HA 0.759 4.879 4.120 -0.000 0.000 0.299 20 V C 0.074 175.522 176.094 -1.076 0.000 1.034 20 V CA -0.486 61.348 62.300 -0.775 0.000 0.863 20 V CB 0.989 32.663 31.823 -0.249 0.000 0.999 20 V HN 1.082 nan 8.190 nan 0.000 0.423 21 G N 1.838 110.197 108.800 -0.735 0.000 2.600 21 G HA2 0.622 4.582 3.960 -0.000 0.000 0.303 21 G HA3 0.622 4.582 3.960 -0.000 0.000 0.303 21 G C -0.593 174.201 174.900 -0.177 0.000 1.253 21 G CA -0.454 44.402 45.100 -0.406 0.000 0.974 21 G HN 0.518 nan 8.290 nan 0.000 0.483 22 Q N -1.854 117.881 119.800 -0.108 0.000 2.464 22 Q HA -0.142 4.198 4.340 -0.000 0.000 0.286 22 Q C -0.288 175.606 176.000 -0.176 0.000 1.343 22 Q CA 0.366 56.114 55.803 -0.091 0.000 0.772 22 Q CB -2.212 26.504 28.738 -0.037 0.000 1.160 22 Q HN 0.455 nan 8.270 nan 0.000 0.422 23 V N 0.791 120.583 119.914 -0.203 0.000 2.483 23 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 23 V C -1.760 174.146 176.094 -0.314 0.000 1.035 23 V CA -1.665 60.447 62.300 -0.314 0.000 0.896 23 V CB 1.755 33.456 31.823 -0.203 0.000 0.986 23 V HN 0.074 nan 8.190 nan 0.000 0.447 24 P HA 0.166 nan 4.420 nan 0.000 0.268 24 P C 0.466 177.691 177.300 -0.125 0.000 1.208 24 P CA 0.022 62.921 63.100 -0.335 0.000 0.777 24 P CB 0.557 31.958 31.700 -0.498 0.000 0.875 25 R N 0.423 120.901 120.500 -0.037 0.000 2.193 25 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 25 R C 1.707 178.055 176.300 0.081 0.000 1.055 25 R CA 1.560 57.672 56.100 0.020 0.000 0.995 25 R CB -0.684 29.624 30.300 0.013 0.000 0.893 25 R HN 0.620 nan 8.270 nan 0.000 0.459 26 T N -2.841 111.791 114.554 0.131 0.000 3.088 26 T HA -0.030 4.320 4.350 -0.000 0.000 0.259 26 T C 0.248 175.101 174.700 0.255 0.000 1.122 26 T CA -0.130 62.071 62.100 0.169 0.000 1.095 26 T CB -0.010 68.953 68.868 0.157 0.000 0.930 26 T HN 0.055 nan 8.240 nan 0.000 0.508 27 W N 3.955 125.240 121.300 -0.026 0.000 2.266 27 W HA 0.553 5.212 4.660 -0.000 0.000 0.317 27 W C 0.840 177.345 176.519 -0.022 0.000 1.310 27 W CA -1.195 56.132 57.345 -0.030 0.000 1.207 27 W CB 0.526 29.961 29.460 -0.041 0.000 1.199 27 W HN 0.278 nan 8.180 nan 0.000 0.544 28 S N 1.279 117.039 115.700 0.100 0.000 2.719 28 S HA 0.311 4.781 4.470 -0.000 0.000 0.285 28 S C 0.887 175.520 174.600 0.056 0.000 1.137 28 S CA -0.588 57.646 58.200 0.055 0.000 1.012 28 S CB 1.214 64.412 63.200 -0.003 0.000 1.134 28 S HN 0.438 nan 8.310 nan 0.000 0.544 29 E N 0.666 120.890 120.200 0.038 0.000 2.085 29 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 29 E C 1.821 178.431 176.600 0.016 0.000 0.994 29 E CA 1.169 57.593 56.400 0.040 0.000 0.801 29 E CB -0.132 29.580 29.700 0.020 0.000 0.743 29 E HN 0.562 nan 8.360 nan 0.000 0.453 30 K N 0.733 121.119 120.400 -0.024 0.000 2.148 30 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 30 K C 0.993 177.525 176.600 -0.114 0.000 1.050 30 K CA 1.297 57.549 56.287 -0.057 0.000 0.942 30 K CB -0.020 32.438 32.500 -0.071 0.000 0.724 30 K HN 0.122 nan 8.250 nan 0.000 0.446 31 D N 0.849 121.145 120.400 -0.172 0.000 2.149 31 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 31 D C 2.088 178.235 176.300 -0.254 0.000 0.972 31 D CA 0.789 54.558 54.000 -0.386 0.000 0.835 31 D CB -0.036 40.354 40.800 -0.682 0.000 0.966 31 D HN 0.215 nan 8.370 nan 0.000 0.476 32 L N 0.344 121.557 121.223 -0.016 0.000 2.109 32 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 32 L C 2.638 179.483 176.870 -0.042 0.000 1.086 32 L CA 0.613 55.461 54.840 0.013 0.000 0.760 32 L CB -0.247 41.958 42.059 0.244 0.000 0.910 32 L HN -0.096 nan 8.230 nan 0.000 0.437 33 R N 0.521 121.049 120.500 0.047 0.000 2.081 33 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 33 R C 2.250 178.564 176.300 0.023 0.000 1.131 33 R CA 1.698 57.846 56.100 0.081 0.000 0.960 33 R CB -0.088 30.240 30.300 0.046 0.000 0.856 33 R HN 0.352 nan 8.270 nan 0.000 0.436 34 E N 0.157 120.325 120.200 -0.055 0.000 2.118 34 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 34 E C 1.892 178.455 176.600 -0.063 0.000 0.992 34 E CA 1.258 57.616 56.400 -0.071 0.000 0.804 34 E CB -0.042 29.577 29.700 -0.134 0.000 0.741 34 E HN 0.258 nan 8.360 nan 0.000 0.458 35 L N -0.289 120.855 121.223 -0.132 0.000 2.044 35 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 35 L C 1.817 178.678 176.870 -0.015 0.000 1.075 35 L CA 1.654 56.403 54.840 -0.151 0.000 0.747 35 L CB -0.428 41.440 42.059 -0.317 0.000 0.903 35 L HN 0.117 nan 8.230 nan 0.000 0.435 36 F N 0.002 120.109 119.950 0.262 0.000 2.367 36 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 36 F C 2.400 178.446 175.800 0.410 0.000 1.094 36 F CA 0.663 58.906 58.000 0.404 0.000 1.409 36 F CB -0.808 38.324 39.000 0.220 0.000 1.064 36 F HN 0.154 nan 8.300 nan 0.000 0.528 37 E N 0.175 120.580 120.200 0.341 0.000 2.265 37 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 37 E C 1.914 178.618 176.600 0.172 0.000 0.996 37 E CA 0.785 57.331 56.400 0.243 0.000 0.832 37 E CB -0.257 29.519 29.700 0.127 0.000 0.756 37 E HN 0.566 nan 8.360 nan 0.000 0.491 38 Q N -0.731 119.107 119.800 0.063 0.000 2.234 38 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 38 Q C 0.916 176.717 176.000 -0.331 0.000 0.980 38 Q CA 1.305 56.968 55.803 -0.232 0.000 0.869 38 Q CB 0.023 28.464 28.738 -0.496 0.000 0.912 38 Q HN 0.454 nan 8.270 nan 0.000 0.436 39 Y N -1.444 118.993 120.300 0.228 0.000 2.449 39 Y HA 0.376 4.926 4.550 -0.000 0.000 0.254 39 Y C 0.891 176.906 175.900 0.191 0.000 1.140 39 Y CA 0.186 58.389 58.100 0.172 0.000 1.272 39 Y CB 1.301 39.841 38.460 0.134 0.000 1.114 39 Y HN 0.026 nan 8.280 nan 0.000 0.525 40 G N -0.437 108.623 108.800 0.433 0.000 2.350 40 G HA2 0.403 4.363 3.960 -0.000 0.000 0.304 40 G HA3 0.403 4.363 3.960 -0.000 0.000 0.304 40 G C -1.345 173.843 174.900 0.480 0.000 1.421 40 G CA -0.784 44.559 45.100 0.406 0.000 0.934 40 G HN 0.231 nan 8.290 nan 0.000 0.632 41 A N -0.695 122.346 122.820 0.369 0.000 2.540 41 A HA 0.516 4.836 4.320 -0.000 0.000 0.239 41 A C 0.431 178.289 177.584 0.457 0.000 1.061 41 A CA 0.423 52.672 52.037 0.353 0.000 0.758 41 A CB 0.338 19.468 19.000 0.217 0.000 0.991 41 A HN 1.715 nan 8.150 nan 0.000 0.502 42 V N 4.100 124.187 119.914 0.288 0.000 2.378 42 V HA 0.151 4.271 4.120 -0.000 0.000 0.288 42 V C 0.638 176.771 176.094 0.064 0.000 1.016 42 V CA -0.276 62.008 62.300 -0.027 0.000 0.840 42 V CB 0.820 32.541 31.823 -0.169 0.000 0.994 42 V HN 0.977 nan 8.190 nan 0.000 0.431 43 Y N 4.240 124.285 120.300 -0.425 0.000 2.184 43 Y HA 0.130 4.680 4.550 0.000 0.000 0.290 43 Y C 0.916 176.689 175.900 -0.212 0.000 1.129 43 Y CA 1.621 59.390 58.100 -0.552 0.000 1.144 43 Y CB 0.388 38.286 38.460 -0.936 0.000 0.995 43 Y HN 0.658 nan 8.280 nan 0.000 0.513 44 E N -0.049 119.849 120.200 -0.503 0.000 2.352 44 E HA 0.452 4.802 4.350 -0.000 0.000 0.280 44 E C -1.829 174.620 176.600 -0.251 0.000 0.930 44 E CA -0.619 55.493 56.400 -0.479 0.000 0.765 44 E CB 1.551 30.820 29.700 -0.718 0.000 1.219 44 E HN 0.156 nan 8.360 nan 0.000 0.434 45 I N 3.199 123.680 120.570 -0.149 0.000 2.465 45 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 45 I C -0.772 175.338 176.117 -0.011 0.000 1.014 45 I CA -1.002 60.266 61.300 -0.052 0.000 1.093 45 I CB 1.795 39.810 38.000 0.025 0.000 1.267 45 I HN 0.332 nan 8.210 nan 0.000 0.431 46 N N 5.657 124.383 118.700 0.043 0.000 2.491 46 N HA 0.261 5.001 4.740 -0.000 0.000 0.274 46 N C -0.774 174.772 175.510 0.058 0.000 1.023 46 N CA -0.405 52.686 53.050 0.069 0.000 0.902 46 N CB 2.906 41.472 38.487 0.133 0.000 1.267 46 N HN 0.202 nan 8.380 nan 0.000 0.503 47 V N 3.794 123.734 119.914 0.044 0.000 2.397 47 V HA 0.111 4.231 4.120 -0.000 0.000 0.262 47 V C 0.782 176.889 176.094 0.021 0.000 1.047 47 V CA -0.353 61.964 62.300 0.028 0.000 1.003 47 V CB -0.021 31.829 31.823 0.045 0.000 1.037 47 V HN 0.435 nan 8.190 nan 0.000 0.480 48 L N 7.719 128.934 121.223 -0.014 0.000 2.562 48 L HA 0.246 4.586 4.340 -0.000 0.000 0.271 48 L C 0.818 177.698 176.870 0.017 0.000 1.167 48 L CA 0.576 55.418 54.840 0.004 0.000 0.917 48 L CB -0.225 41.809 42.059 -0.042 0.000 1.187 48 L HN 0.616 nan 8.230 nan 0.000 0.482 49 R N 1.772 122.290 120.500 0.030 0.000 2.943 49 R HA 0.447 4.787 4.340 -0.000 0.000 0.246 49 R C -1.105 175.212 176.300 0.028 0.000 1.201 49 R CA -1.052 55.064 56.100 0.027 0.000 1.056 49 R CB 1.355 31.672 30.300 0.028 0.000 1.243 49 R HN 0.360 nan 8.270 nan 0.000 0.498 50 D N 0.405 120.819 120.400 0.024 0.000 2.446 50 D HA 0.176 4.816 4.640 -0.000 0.000 0.251 50 D C -0.052 176.260 176.300 0.020 0.000 1.137 50 D CA -0.321 53.692 54.000 0.022 0.000 0.890 50 D CB 0.809 41.620 40.800 0.019 0.000 1.071 50 D HN 0.301 nan 8.370 nan 0.000 0.528 51 R N 1.681 122.193 120.500 0.020 0.000 2.340 51 R HA 0.016 4.356 4.340 -0.000 0.000 0.215 51 R C 1.659 177.968 176.300 0.015 0.000 1.017 51 R CA 0.305 56.415 56.100 0.018 0.000 1.111 51 R CB 0.055 30.366 30.300 0.018 0.000 1.049 51 R HN 0.424 nan 8.270 nan 0.000 0.490 52 S N 0.486 116.195 115.700 0.014 0.000 2.325 52 S HA -0.117 4.353 4.470 -0.000 0.000 0.213 52 S C 1.029 175.636 174.600 0.012 0.000 1.031 52 S CA 0.110 58.317 58.200 0.012 0.000 0.984 52 S CB -0.135 63.072 63.200 0.012 0.000 0.939 52 S HN 0.180 nan 8.310 nan 0.000 0.438 53 Q N 2.160 121.968 119.800 0.012 0.000 2.614 53 Q HA 0.245 4.584 4.340 -0.000 0.000 0.244 53 Q C -0.718 175.289 176.000 0.012 0.000 1.097 53 Q CA 0.068 55.878 55.803 0.012 0.000 0.986 53 Q CB -0.243 28.503 28.738 0.013 0.000 1.308 53 Q HN 0.526 nan 8.270 nan 0.000 0.546 54 N N 0.615 119.321 118.700 0.011 0.000 2.448 54 N HA 0.404 5.144 4.740 -0.000 0.000 0.279 54 N C -2.647 172.869 175.510 0.011 0.000 1.025 54 N CA -1.371 51.685 53.050 0.010 0.000 0.898 54 N CB 0.956 39.448 38.487 0.009 0.000 1.303 54 N HN 0.320 nan 8.380 nan 0.000 0.495 55 P HA 0.479 nan 4.420 nan 0.000 0.279 55 P C -2.731 174.578 177.300 0.015 0.000 1.252 55 P CA -1.449 61.659 63.100 0.013 0.000 0.811 55 P CB 0.027 31.734 31.700 0.013 0.000 1.035 56 P HA -0.041 nan 4.420 nan 0.000 0.253 56 P C -0.240 177.072 177.300 0.020 0.000 1.170 56 P CA 0.439 63.550 63.100 0.018 0.000 0.806 56 P CB 0.095 31.806 31.700 0.019 0.000 0.775 57 Q N 2.827 122.638 119.800 0.020 0.000 2.340 57 Q HA 0.188 4.528 4.340 -0.000 0.000 0.249 57 Q C 0.116 176.129 176.000 0.022 0.000 0.957 57 Q CA -0.316 55.500 55.803 0.021 0.000 0.882 57 Q CB 0.676 29.425 28.738 0.019 0.000 1.235 57 Q HN 0.348 nan 8.270 nan 0.000 0.439 58 S N 2.192 117.907 115.700 0.025 0.000 2.564 58 S HA 0.086 4.556 4.470 -0.000 0.000 0.278 58 S C 0.355 174.965 174.600 0.015 0.000 1.333 58 S CA -0.103 58.111 58.200 0.023 0.000 1.048 58 S CB 0.620 63.839 63.200 0.032 0.000 0.900 58 S HN 0.653 nan 8.310 nan 0.000 0.505 59 K N 2.637 123.044 120.400 0.011 0.000 2.417 59 K HA 0.268 4.588 4.320 -0.000 0.000 0.196 59 K C 1.126 177.727 176.600 0.001 0.000 1.023 59 K CA 0.563 56.857 56.287 0.011 0.000 1.122 59 K CB -0.058 32.452 32.500 0.017 0.000 0.850 59 K HN 0.965 nan 8.250 nan 0.000 0.521 60 G N 1.119 109.910 108.800 -0.015 0.000 2.176 60 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 60 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 60 G C 0.124 174.980 174.900 -0.074 0.000 1.024 60 G CA 0.273 45.346 45.100 -0.045 0.000 0.755 60 G HN 0.425 nan 8.290 nan 0.000 0.507 61 C N -2.241 117.010 119.300 -0.081 0.000 3.320 61 C HA 0.929 5.389 4.460 -0.000 0.000 0.335 61 C C 0.398 175.273 174.990 -0.191 0.000 1.430 61 C CA -0.578 58.329 59.018 -0.185 0.000 1.271 61 C CB 1.461 29.125 27.740 -0.125 0.000 1.609 61 C HN 2.014 nan 8.230 nan 0.000 0.457 62 C N -1.061 118.035 119.300 -0.340 0.000 3.295 62 C HA 0.874 5.334 4.460 -0.000 0.000 0.341 62 C C -1.600 173.124 174.990 -0.443 0.000 1.418 62 C CA -0.608 58.245 59.018 -0.274 0.000 1.240 62 C CB 0.431 28.133 27.740 -0.063 0.000 1.562 62 C HN 0.939 nan 8.230 nan 0.000 0.457 63 F N 0.825 120.784 119.950 0.015 0.000 2.469 63 F HA 0.738 5.265 4.527 0.000 0.000 0.332 63 F C 0.217 175.950 175.800 -0.112 0.000 1.103 63 F CA -0.807 57.183 58.000 -0.015 0.000 0.979 63 F CB 1.944 40.957 39.000 0.022 0.000 1.137 63 F HN 0.681 nan 8.300 nan 0.000 0.463 64 V N 2.826 122.738 119.914 -0.004 0.000 2.577 64 V HA 0.629 4.749 4.120 -0.000 0.000 0.303 64 V C -0.903 175.088 176.094 -0.171 0.000 1.042 64 V CA -0.117 62.044 62.300 -0.231 0.000 0.872 64 V CB 1.936 33.357 31.823 -0.669 0.000 0.998 64 V HN 0.792 nan 8.190 nan 0.000 0.423 65 T N 8.045 122.480 114.554 -0.199 0.000 2.772 65 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 65 T C -0.524 174.073 174.700 -0.173 0.000 0.994 65 T CA 0.061 62.108 62.100 -0.088 0.000 0.951 65 T CB 0.589 69.451 68.868 -0.009 0.000 0.933 65 T HN 0.451 nan 8.240 nan 0.000 0.447 66 F N 0.976 120.908 119.950 -0.029 0.000 2.370 66 F HA 0.320 4.847 4.527 -0.000 0.000 0.319 66 F C 1.207 177.000 175.800 -0.012 0.000 1.129 66 F CA -0.590 57.422 58.000 0.021 0.000 1.109 66 F CB 0.638 39.676 39.000 0.062 0.000 1.262 66 F HN 0.609 nan 8.300 nan 0.000 0.534 67 Y N -0.498 119.973 120.300 0.285 0.000 2.395 67 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 67 Y C 1.319 177.295 175.900 0.127 0.000 1.123 67 Y CA 0.832 59.026 58.100 0.157 0.000 1.227 67 Y CB -0.072 38.461 38.460 0.123 0.000 1.012 67 Y HN 0.500 nan 8.280 nan 0.000 0.552 68 T N -3.520 111.212 114.554 0.297 0.000 2.916 68 T HA 0.408 4.758 4.350 -0.000 0.000 0.292 68 T C 0.706 175.466 174.700 0.099 0.000 1.055 68 T CA -0.960 61.238 62.100 0.163 0.000 1.009 68 T CB 2.391 71.336 68.868 0.129 0.000 1.118 68 T HN -0.022 nan 8.240 nan 0.000 0.497 69 R N 0.393 120.921 120.500 0.048 0.000 2.073 69 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 69 R C 2.397 178.674 176.300 -0.039 0.000 1.120 69 R CA 1.231 57.333 56.100 0.004 0.000 0.967 69 R CB -0.324 29.978 30.300 0.005 0.000 0.862 69 R HN 0.788 nan 8.270 nan 0.000 0.436 70 K N 0.813 121.202 120.400 -0.018 0.000 2.144 70 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 70 K C 1.855 178.409 176.600 -0.077 0.000 1.047 70 K CA 1.771 58.041 56.287 -0.029 0.000 0.927 70 K CB -0.066 32.436 32.500 0.002 0.000 0.716 70 K HN 0.163 nan 8.250 nan 0.000 0.454 71 A N 0.709 123.464 122.820 -0.109 0.000 1.855 71 A HA 0.094 4.414 4.320 -0.000 0.000 0.213 71 A C 2.339 179.489 177.584 -0.723 0.000 1.195 71 A CA 1.279 53.155 52.037 -0.268 0.000 0.610 71 A CB -0.765 18.178 19.000 -0.095 0.000 0.837 71 A HN 0.450 nan 8.150 nan 0.000 0.444 72 A N -0.482 121.907 122.820 -0.719 0.000 1.978 72 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 72 A C 2.150 179.499 177.584 -0.391 0.000 1.170 72 A CA 1.746 53.355 52.037 -0.713 0.000 0.636 72 A CB -0.559 18.347 19.000 -0.157 0.000 0.810 72 A HN 0.663 nan 8.150 nan 0.000 0.448 73 L N -0.551 120.522 121.223 -0.250 0.000 2.131 73 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 73 L C 2.168 178.945 176.870 -0.157 0.000 1.087 73 L CA 2.025 56.773 54.840 -0.152 0.000 0.767 73 L CB -0.324 41.682 42.059 -0.090 0.000 0.917 73 L HN 0.460 nan 8.230 nan 0.000 0.441 74 E N -0.386 119.711 120.200 -0.171 0.000 2.107 74 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 74 E C 2.190 178.655 176.600 -0.225 0.000 0.982 74 E CA 0.906 57.242 56.400 -0.107 0.000 0.809 74 E CB -0.228 29.468 29.700 -0.006 0.000 0.756 74 E HN 0.651 nan 8.360 nan 0.000 0.459 75 A N 1.372 123.953 122.820 -0.398 0.000 1.877 75 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 75 A C 2.154 179.524 177.584 -0.356 0.000 1.186 75 A CA 1.676 53.328 52.037 -0.642 0.000 0.620 75 A CB -0.571 18.183 19.000 -0.410 0.000 0.822 75 A HN 0.237 nan 8.150 nan 0.000 0.443 76 Q N -0.412 119.261 119.800 -0.212 0.000 2.096 76 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 76 Q C 1.635 177.610 176.000 -0.042 0.000 0.982 76 Q CA 1.843 57.590 55.803 -0.093 0.000 0.850 76 Q CB -0.217 28.469 28.738 -0.087 0.000 0.901 76 Q HN 0.637 nan 8.270 nan 0.000 0.422 77 N N 0.157 118.817 118.700 -0.067 0.000 2.244 77 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 77 N C 1.379 176.877 175.510 -0.020 0.000 1.016 77 N CA 1.312 54.351 53.050 -0.019 0.000 0.866 77 N CB -0.212 38.265 38.487 -0.017 0.000 0.980 77 N HN 0.347 nan 8.380 nan 0.000 0.430 78 A N -0.154 122.615 122.820 -0.086 0.000 2.123 78 A HA 0.172 4.491 4.320 -0.000 0.000 0.214 78 A C 2.053 179.615 177.584 -0.037 0.000 1.152 78 A CA 0.500 52.506 52.037 -0.051 0.000 0.728 78 A CB 0.020 18.987 19.000 -0.055 0.000 0.814 78 A HN 0.159 nan 8.150 nan 0.000 0.464 79 L N -2.431 118.761 121.223 -0.052 0.000 2.519 79 L HA 0.163 4.503 4.340 -0.000 0.000 0.194 79 L C 0.970 177.864 176.870 0.040 0.000 1.072 79 L CA -0.170 54.674 54.840 0.007 0.000 0.845 79 L CB -0.562 41.516 42.059 0.033 0.000 1.138 79 L HN 0.489 nan 8.230 nan 0.000 0.487 80 H N 2.046 121.104 119.070 -0.021 0.000 3.226 80 H HA -0.031 4.525 4.556 0.000 0.000 0.260 80 H C 0.379 175.708 175.328 0.002 0.000 0.967 80 H CA 0.724 56.769 56.048 -0.006 0.000 1.435 80 H CB -0.404 29.355 29.762 -0.004 0.000 1.533 80 H HN 0.222 nan 8.280 nan 0.000 0.525 81 N N 2.751 121.196 118.700 -0.425 0.000 2.828 81 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 81 N C 0.187 175.616 175.510 -0.136 0.000 1.044 81 N CA 0.862 53.717 53.050 -0.325 0.000 0.851 81 N CB -0.354 37.870 38.487 -0.439 0.000 1.136 81 N HN 0.505 nan 8.380 nan 0.000 0.572 82 M N -0.269 119.284 119.600 -0.079 0.000 2.653 82 M HA 0.191 4.671 4.480 -0.000 0.000 0.259 82 M C 0.722 177.013 176.300 -0.015 0.000 1.244 82 M CA 0.872 56.154 55.300 -0.030 0.000 1.163 82 M CB -0.110 32.488 32.600 -0.003 0.000 1.309 82 M HN 0.113 nan 8.290 nan 0.000 0.509 83 K N 0.923 121.314 120.400 -0.016 0.000 2.318 83 K HA 0.607 4.927 4.320 -0.000 0.000 0.249 83 K C -1.543 175.036 176.600 -0.035 0.000 0.942 83 K CA -0.385 55.897 56.287 -0.008 0.000 0.808 83 K CB 2.755 35.266 32.500 0.019 0.000 1.189 83 K HN -0.134 nan 8.250 nan 0.000 0.428 84 V N 4.714 124.602 119.914 -0.043 0.000 2.483 84 V HA 0.302 4.422 4.120 -0.000 0.000 0.297 84 V C -0.549 175.482 176.094 -0.106 0.000 1.027 84 V CA -1.110 61.145 62.300 -0.075 0.000 0.855 84 V CB 1.277 33.061 31.823 -0.065 0.000 0.995 84 V HN 0.684 nan 8.190 nan 0.000 0.424 85 L N 6.373 127.482 121.223 -0.190 0.000 2.452 85 L HA 0.407 4.747 4.340 -0.000 0.000 0.267 85 L C -2.090 174.652 176.870 -0.213 0.000 1.188 85 L CA -2.109 52.565 54.840 -0.277 0.000 0.821 85 L CB 0.011 41.691 42.059 -0.631 0.000 1.102 85 L HN 0.397 nan 8.230 nan 0.000 0.470 86 P HA 0.165 nan 4.420 nan 0.000 0.261 86 P C 0.769 177.994 177.300 -0.126 0.000 1.183 86 P CA 1.040 64.105 63.100 -0.058 0.000 0.761 86 P CB 0.481 32.219 31.700 0.063 0.000 0.785 87 G N 2.031 110.746 108.800 -0.142 0.000 2.258 87 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.233 87 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.233 87 G C 0.298 174.977 174.900 -0.369 0.000 1.006 87 G CA -0.306 44.674 45.100 -0.200 0.000 0.620 87 G HN 0.379 nan 8.290 nan 0.000 0.511 88 M N 0.126 119.527 119.600 -0.331 0.000 2.167 88 M HA 0.414 4.893 4.480 -0.000 0.000 0.300 88 M C 1.154 177.183 176.300 -0.451 0.000 1.171 88 M CA 0.571 55.655 55.300 -0.360 0.000 1.171 88 M CB -0.092 32.375 32.600 -0.221 0.000 1.396 88 M HN 0.309 nan 8.290 nan 0.000 0.466 89 H N -1.286 117.716 119.070 -0.114 0.000 2.923 89 H HA 0.312 4.868 4.556 -0.000 0.000 0.268 89 H C -0.745 174.223 175.328 -0.600 0.000 1.148 89 H CA -0.146 55.721 56.048 -0.300 0.000 1.146 89 H CB 0.454 30.020 29.762 -0.327 0.000 1.607 89 H HN 0.428 nan 8.280 nan 0.000 0.566 90 H N -0.839 118.243 119.070 0.020 0.000 3.046 90 H HA 0.188 4.744 4.556 0.000 0.000 0.363 90 H C -2.758 172.540 175.328 -0.051 0.000 1.203 90 H CA -1.953 54.091 56.048 -0.006 0.000 1.169 90 H CB 1.940 31.705 29.762 0.005 0.000 1.851 90 H HN 0.030 nan 8.280 nan 0.000 0.546 91 P HA 0.058 nan 4.420 nan 0.000 0.272 91 P C 0.465 177.753 177.300 -0.020 0.000 1.254 91 P CA -0.298 62.793 63.100 -0.016 0.000 0.795 91 P CB 0.764 32.432 31.700 -0.053 0.000 1.022 92 I N 1.131 121.677 120.570 -0.040 0.000 2.775 92 I HA -0.082 4.088 4.170 -0.000 0.000 0.290 92 I C 0.873 177.008 176.117 0.031 0.000 1.203 92 I CA 0.757 62.045 61.300 -0.020 0.000 1.433 92 I CB 0.069 38.072 38.000 0.006 0.000 1.354 92 I HN 0.129 nan 8.210 nan 0.000 0.579 93 Q N 7.982 127.823 119.800 0.069 0.000 2.372 93 Q HA 0.469 4.809 4.340 -0.000 0.000 0.259 93 Q C -0.708 175.383 176.000 0.152 0.000 0.993 93 Q CA -0.158 55.798 55.803 0.256 0.000 0.854 93 Q CB 1.857 30.717 28.738 0.204 0.000 1.231 93 Q HN 0.582 nan 8.270 nan 0.000 0.462 94 M N 3.935 123.677 119.600 0.237 0.000 2.067 94 M HA 0.355 4.835 4.480 -0.000 0.000 0.286 94 M C -1.503 174.735 176.300 -0.104 0.000 0.922 94 M CA -0.309 55.001 55.300 0.017 0.000 0.937 94 M CB 1.023 33.654 32.600 0.052 0.000 1.550 94 M HN 0.418 nan 8.290 nan 0.000 0.433 95 K N 3.917 124.323 120.400 0.008 0.000 2.482 95 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 95 K C -3.202 173.449 176.600 0.086 0.000 0.969 95 K CA -2.107 54.172 56.287 -0.014 0.000 0.842 95 K CB 1.343 33.826 32.500 -0.029 0.000 1.359 95 K HN 0.198 nan 8.250 nan 0.000 0.441 96 P HA -0.071 nan 4.420 nan 0.000 0.260 96 P C -0.447 176.909 177.300 0.093 0.000 1.185 96 P CA 0.365 63.501 63.100 0.060 0.000 0.763 96 P CB 0.384 32.093 31.700 0.016 0.000 0.776 97 A N 4.096 127.005 122.820 0.149 0.000 2.521 97 A HA -0.058 4.262 4.320 -0.000 0.000 0.237 97 A C 1.495 179.098 177.584 0.032 0.000 1.087 97 A CA 0.345 52.484 52.037 0.169 0.000 0.777 97 A CB -0.058 19.050 19.000 0.181 0.000 1.035 97 A HN 0.513 nan 8.150 nan 0.000 0.510 98 D N 0.199 120.597 120.400 -0.003 0.000 2.092 98 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 98 D C 2.160 178.434 176.300 -0.043 0.000 0.994 98 D CA 2.137 56.114 54.000 -0.039 0.000 0.828 98 D CB -0.189 40.576 40.800 -0.058 0.000 0.963 98 D HN 0.476 nan 8.370 nan 0.000 0.450 99 S N -0.507 115.155 115.700 -0.063 0.000 2.324 99 S HA -0.011 4.459 4.470 -0.000 0.000 0.210 99 S C 0.843 175.403 174.600 -0.066 0.000 1.027 99 S CA 0.284 58.444 58.200 -0.066 0.000 0.945 99 S CB 0.054 63.206 63.200 -0.080 0.000 0.908 99 S HN 0.128 nan 8.310 nan 0.000 0.496 100 E N 0.000 120.143 120.200 -0.095 0.000 2.725 100 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 100 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 100 E CB 0.000 29.630 29.700 -0.116 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440