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 1pp8_1_O DATA FIRST_RESID 10 DATA SEQUENCE FTSRLPPEIV AALKRXXXXX XXXXFPRKLH MLLTYLASNP QLEEEIGLSW DATA SEQUENCE ISDTEFKMKK KNVALVMGIK LNTLNVNLRD LAFEQLQHDK GGWTQWKRSG DATA SEQUENCE FTRNSV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.780 175.800 -0.033 0.000 0.967 10 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 10 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 11 T N -2.780 111.817 114.554 0.072 0.000 3.440 11 T HA -0.020 4.329 4.350 -0.001 0.000 0.260 11 T C 1.210 175.928 174.700 0.030 0.000 1.188 11 T CA 1.151 63.271 62.100 0.034 0.000 1.020 11 T CB -0.423 68.439 68.868 -0.009 0.000 0.963 11 T HN 0.243 nan 8.240 nan 0.000 0.556 12 S N 0.040 115.775 115.700 0.058 0.000 2.578 12 S HA 0.315 4.785 4.470 -0.001 0.000 0.228 12 S C 1.585 176.223 174.600 0.064 0.000 1.022 12 S CA -0.825 57.401 58.200 0.044 0.000 0.967 12 S CB 0.319 63.538 63.200 0.033 0.000 0.914 12 S HN 0.404 nan 8.310 nan 0.000 0.515 13 R N 0.129 120.687 120.500 0.097 0.000 2.316 13 R HA 0.333 4.673 4.340 -0.001 0.000 0.201 13 R C -0.494 175.870 176.300 0.107 0.000 0.888 13 R CA -0.088 56.071 56.100 0.099 0.000 1.041 13 R CB 0.173 30.541 30.300 0.114 0.000 1.115 13 R HN 0.237 nan 8.270 nan 0.000 0.559 14 L N 2.126 123.401 121.223 0.087 0.000 2.453 14 L HA 0.336 4.676 4.340 -0.001 0.000 0.261 14 L C -2.061 174.773 176.870 -0.061 0.000 1.179 14 L CA -2.414 52.457 54.840 0.051 0.000 0.813 14 L CB -0.257 41.804 42.059 0.003 0.000 1.110 14 L HN -0.216 nan 8.230 nan 0.000 0.466 15 P HA 0.144 nan 4.420 nan 0.000 0.269 15 P C -1.884 175.338 177.300 -0.131 0.000 1.215 15 P CA -0.907 62.093 63.100 -0.167 0.000 0.780 15 P CB 0.012 31.550 31.700 -0.269 0.000 0.898 16 P HA -0.307 nan 4.420 nan 0.000 0.210 16 P C 1.145 178.402 177.300 -0.072 0.000 1.151 16 P CA 1.737 64.801 63.100 -0.059 0.000 0.949 16 P CB -0.132 31.542 31.700 -0.043 0.000 0.786 17 E N -0.360 119.793 120.200 -0.078 0.000 2.154 17 E HA -0.245 4.104 4.350 -0.001 0.000 0.240 17 E C 1.998 178.547 176.600 -0.085 0.000 1.059 17 E CA 1.660 58.015 56.400 -0.074 0.000 0.954 17 E CB -1.593 28.057 29.700 -0.083 0.000 0.842 17 E HN 0.252 nan 8.360 nan 0.000 0.508 18 I N 0.426 120.916 120.570 -0.134 0.000 2.367 18 I HA -0.312 3.857 4.170 -0.001 0.000 0.256 18 I C 2.044 178.110 176.117 -0.084 0.000 1.132 18 I CA 0.943 62.166 61.300 -0.129 0.000 1.397 18 I CB -0.385 37.481 38.000 -0.223 0.000 1.074 18 I HN 0.020 nan 8.210 nan 0.000 0.435 19 V N 0.631 120.501 119.914 -0.074 0.000 2.346 19 V HA -0.185 3.935 4.120 -0.001 0.000 0.244 19 V C 2.706 178.776 176.094 -0.040 0.000 1.037 19 V CA 1.716 63.987 62.300 -0.048 0.000 1.029 19 V CB -0.978 30.823 31.823 -0.037 0.000 0.663 19 V HN 0.470 nan 8.190 nan 0.000 0.454 20 A N 0.609 123.406 122.820 -0.038 0.000 1.851 20 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 20 A C 2.475 180.044 177.584 -0.025 0.000 1.195 20 A CA 2.537 54.557 52.037 -0.029 0.000 0.622 20 A CB -1.178 17.806 19.000 -0.027 0.000 0.831 20 A HN 0.624 nan 8.150 nan 0.000 0.444 21 A N -0.503 122.300 122.820 -0.029 0.000 2.009 21 A HA -0.168 4.151 4.320 -0.001 0.000 0.222 21 A C 2.068 179.641 177.584 -0.018 0.000 1.175 21 A CA 1.871 53.896 52.037 -0.020 0.000 0.651 21 A CB -0.645 18.341 19.000 -0.022 0.000 0.815 21 A HN 0.533 nan 8.150 nan 0.000 0.459 22 L N -1.900 119.306 121.223 -0.029 0.000 2.375 22 L HA 0.003 4.342 4.340 -0.001 0.000 0.215 22 L C 2.408 179.261 176.870 -0.029 0.000 1.108 22 L CA 1.178 55.997 54.840 -0.035 0.000 0.830 22 L CB -0.409 41.619 42.059 -0.051 0.000 0.959 22 L HN 0.432 nan 8.230 nan 0.000 0.457 23 K N 0.592 120.978 120.400 -0.024 0.000 2.062 23 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 23 K C 1.463 178.057 176.600 -0.011 0.000 1.051 23 K CA 0.519 56.795 56.287 -0.019 0.000 0.941 23 K CB 0.222 32.711 32.500 -0.019 0.000 0.719 23 K HN -0.049 nan 8.250 nan 0.000 0.440 35 P HA -0.346 nan 4.420 nan 0.000 0.279 35 P C 0.552 178.000 177.300 0.247 0.000 0.835 35 P CA 2.907 66.180 63.100 0.287 0.000 1.000 35 P CB -0.519 31.276 31.700 0.158 0.000 0.910 36 R N 0.804 121.385 120.500 0.136 0.000 2.103 36 R HA -0.170 4.169 4.340 -0.001 0.000 0.242 36 R C 2.016 178.432 176.300 0.193 0.000 1.142 36 R CA 2.655 58.834 56.100 0.132 0.000 0.960 36 R CB -0.969 29.371 30.300 0.066 0.000 0.858 36 R HN 0.283 nan 8.270 nan 0.000 0.439 37 K N 0.406 120.887 120.400 0.135 0.000 1.969 37 K HA -0.168 4.151 4.320 -0.001 0.000 0.223 37 K C 2.126 178.756 176.600 0.049 0.000 1.048 37 K CA 1.982 58.308 56.287 0.065 0.000 0.983 37 K CB -0.656 31.847 32.500 0.004 0.000 0.738 37 K HN 0.237 nan 8.250 nan 0.000 0.446 38 L N 1.048 122.273 121.223 0.004 0.000 2.197 38 L HA -0.281 4.059 4.340 -0.001 0.000 0.215 38 L C 2.758 179.658 176.870 0.050 0.000 1.095 38 L CA 1.401 56.183 54.840 -0.097 0.000 0.764 38 L CB -0.346 41.606 42.059 -0.179 0.000 0.897 38 L HN 0.418 nan 8.230 nan 0.000 0.436 39 H N 0.706 119.937 119.070 0.267 0.000 2.260 39 H HA -0.231 4.324 4.556 -0.001 0.000 0.304 39 H C 2.269 177.705 175.328 0.179 0.000 1.059 39 H CA 2.257 58.537 56.048 0.386 0.000 1.305 39 H CB -0.463 29.576 29.762 0.462 0.000 1.388 39 H HN 0.520 nan 8.280 nan 0.000 0.496 40 M N 0.322 120.126 119.600 0.340 0.000 2.252 40 M HA -0.186 4.293 4.480 -0.001 0.000 0.255 40 M C 2.033 178.370 176.300 0.061 0.000 1.085 40 M CA 1.909 57.341 55.300 0.220 0.000 1.059 40 M CB -0.464 32.236 32.600 0.166 0.000 1.375 40 M HN 0.233 nan 8.290 nan 0.000 0.409 41 L N 0.742 121.957 121.223 -0.014 0.000 2.005 41 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 41 L C 2.307 179.107 176.870 -0.115 0.000 1.072 41 L CA 1.650 56.457 54.840 -0.055 0.000 0.744 41 L CB -0.948 41.033 42.059 -0.129 0.000 0.895 41 L HN 0.403 nan 8.230 nan 0.000 0.433 42 L N -0.128 120.922 121.223 -0.288 0.000 1.978 42 L HA -0.288 4.052 4.340 -0.001 0.000 0.218 42 L C 2.707 179.486 176.870 -0.151 0.000 1.075 42 L CA 2.671 57.271 54.840 -0.400 0.000 0.767 42 L CB -2.105 39.447 42.059 -0.846 0.000 0.890 42 L HN 0.581 nan 8.230 nan 0.000 0.434 43 T N -3.461 111.049 114.554 -0.073 0.000 2.822 43 T HA -0.302 4.048 4.350 -0.001 0.000 0.270 43 T C 1.769 176.549 174.700 0.134 0.000 1.064 43 T CA 1.653 63.811 62.100 0.097 0.000 1.131 43 T CB -0.700 68.258 68.868 0.151 0.000 0.858 43 T HN 0.460 nan 8.240 nan 0.000 0.483 44 Y N 1.595 121.879 120.300 -0.027 0.000 2.159 44 Y HA 0.221 4.771 4.550 -0.001 0.000 0.285 44 Y C 2.290 178.169 175.900 -0.035 0.000 1.106 44 Y CA 0.491 58.577 58.100 -0.022 0.000 1.095 44 Y CB -0.101 38.336 38.460 -0.037 0.000 1.015 44 Y HN 0.017 nan 8.280 nan 0.000 0.491 45 L N 0.669 121.781 121.223 -0.185 0.000 2.270 45 L HA -0.284 4.056 4.340 -0.001 0.000 0.217 45 L C 2.345 179.088 176.870 -0.212 0.000 1.107 45 L CA 1.124 55.797 54.840 -0.279 0.000 0.772 45 L CB -1.068 40.881 42.059 -0.185 0.000 0.902 45 L HN 0.407 nan 8.230 nan 0.000 0.439 46 A N -1.305 121.443 122.820 -0.119 0.000 2.235 46 A HA 0.041 4.360 4.320 -0.001 0.000 0.208 46 A C 1.877 179.417 177.584 -0.074 0.000 1.172 46 A CA 0.715 52.727 52.037 -0.042 0.000 0.786 46 A CB -0.116 18.925 19.000 0.068 0.000 0.804 46 A HN 0.329 nan 8.150 nan 0.000 0.479 47 S N -0.464 115.129 115.700 -0.178 0.000 2.663 47 S HA 0.190 4.660 4.470 -0.001 0.000 0.243 47 S C 0.114 174.556 174.600 -0.263 0.000 1.009 47 S CA -0.481 57.613 58.200 -0.178 0.000 0.988 47 S CB -0.373 62.754 63.200 -0.123 0.000 0.896 47 S HN 0.743 nan 8.310 nan 0.000 0.502 48 N N 1.143 119.666 118.700 -0.295 0.000 2.732 48 N HA 0.193 4.933 4.740 -0.001 0.000 0.247 48 N C -2.852 172.549 175.510 -0.183 0.000 1.305 48 N CA -1.511 51.386 53.050 -0.255 0.000 0.762 48 N CB 1.259 39.523 38.487 -0.371 0.000 1.361 48 N HN -0.225 nan 8.380 nan 0.000 0.545 49 P HA -0.273 nan 4.420 nan 0.000 0.212 49 P C 1.383 178.634 177.300 -0.080 0.000 1.174 49 P CA 1.235 64.290 63.100 -0.075 0.000 0.934 49 P CB 0.240 31.910 31.700 -0.050 0.000 0.791 50 Q N -0.888 118.864 119.800 -0.079 0.000 2.062 50 Q HA -0.184 4.155 4.340 -0.001 0.000 0.209 50 Q C 2.139 178.057 176.000 -0.137 0.000 0.996 50 Q CA 1.424 57.177 55.803 -0.084 0.000 0.859 50 Q CB -1.405 27.292 28.738 -0.070 0.000 0.920 50 Q HN 0.198 nan 8.270 nan 0.000 0.415 51 L N 1.298 122.417 121.223 -0.173 0.000 2.079 51 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 51 L C 2.358 179.067 176.870 -0.268 0.000 1.081 51 L CA 2.383 57.074 54.840 -0.249 0.000 0.752 51 L CB -0.906 41.017 42.059 -0.227 0.000 0.896 51 L HN 0.478 nan 8.230 nan 0.000 0.433 52 E N -0.597 119.488 120.200 -0.191 0.000 2.028 52 E HA -0.286 4.063 4.350 -0.001 0.000 0.191 52 E C 1.836 178.392 176.600 -0.074 0.000 0.988 52 E CA 1.292 57.607 56.400 -0.143 0.000 0.799 52 E CB -0.368 29.278 29.700 -0.089 0.000 0.755 52 E HN 0.256 nan 8.360 nan 0.000 0.447 53 E N 0.865 121.068 120.200 0.005 0.000 2.160 53 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 53 E C 1.907 178.477 176.600 -0.051 0.000 0.991 53 E CA 1.364 57.847 56.400 0.138 0.000 0.810 53 E CB 0.020 29.803 29.700 0.139 0.000 0.742 53 E HN 0.415 nan 8.360 nan 0.000 0.466 54 E N -0.373 119.724 120.200 -0.172 0.000 2.028 54 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 54 E C 2.011 178.361 176.600 -0.416 0.000 0.984 54 E CA 0.789 57.022 56.400 -0.279 0.000 0.800 54 E CB -0.021 29.461 29.700 -0.364 0.000 0.758 54 E HN 0.239 nan 8.360 nan 0.000 0.448 55 I N 0.016 120.254 120.570 -0.554 0.000 2.179 55 I HA -0.132 4.037 4.170 -0.001 0.000 0.242 55 I C 1.273 177.180 176.117 -0.350 0.000 1.088 55 I CA 1.517 62.533 61.300 -0.474 0.000 1.357 55 I CB -0.836 36.934 38.000 -0.384 0.000 1.051 55 I HN 0.296 nan 8.210 nan 0.000 0.409 56 G N 2.268 110.818 108.800 -0.417 0.000 3.043 56 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.239 56 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.239 56 G C -0.650 174.026 174.900 -0.374 0.000 1.042 56 G CA -0.340 44.364 45.100 -0.660 0.000 1.189 56 G HN 0.233 nan 8.290 nan 0.000 0.578 57 L N 0.894 122.035 121.223 -0.138 0.000 3.688 57 L HA 0.615 4.954 4.340 -0.001 0.000 0.258 57 L C -0.363 176.408 176.870 -0.165 0.000 0.993 57 L CA 0.535 55.273 54.840 -0.170 0.000 1.283 57 L CB 0.959 42.815 42.059 -0.339 0.000 1.960 57 L HN 1.544 nan 8.230 nan 0.000 0.652 58 S N 3.409 119.057 115.700 -0.088 0.000 2.688 58 S HA 0.766 5.235 4.470 -0.001 0.000 0.275 58 S C -1.490 173.101 174.600 -0.015 0.000 1.175 58 S CA -0.739 57.414 58.200 -0.079 0.000 0.818 58 S CB 2.252 65.478 63.200 0.044 0.000 1.157 58 S HN 0.505 nan 8.310 nan 0.000 0.482 59 W N 0.585 121.929 121.300 0.074 0.000 2.448 59 W HA 0.602 5.261 4.660 -0.002 0.000 0.339 59 W C 0.645 177.219 176.519 0.091 0.000 1.124 59 W CA -1.325 56.104 57.345 0.140 0.000 1.262 59 W CB 1.054 30.591 29.460 0.127 0.000 1.251 59 W HN 0.695 nan 8.180 nan 0.000 0.597 60 I N 0.793 121.642 120.570 0.466 0.000 3.744 60 I HA -0.098 4.072 4.170 -0.001 0.000 0.240 60 I C 2.096 178.291 176.117 0.131 0.000 1.096 60 I CA 0.669 62.098 61.300 0.216 0.000 1.558 60 I CB -0.719 37.375 38.000 0.157 0.000 1.531 60 I HN 0.321 nan 8.210 nan 0.000 0.459 61 S N 0.420 116.183 115.700 0.104 0.000 2.310 61 S HA -0.085 4.384 4.470 -0.001 0.000 0.201 61 S C 1.242 175.767 174.600 -0.125 0.000 1.032 61 S CA 1.621 59.821 58.200 -0.001 0.000 0.993 61 S CB 0.093 63.297 63.200 0.007 0.000 0.970 61 S HN 0.566 nan 8.310 nan 0.000 0.446 62 D N -2.184 118.078 120.400 -0.231 0.000 2.285 62 D HA 0.019 4.659 4.640 -0.001 0.000 0.628 62 D C 0.700 176.780 176.300 -0.366 0.000 0.853 62 D CA 0.832 54.557 54.000 -0.458 0.000 1.175 62 D CB -0.190 40.465 40.800 -0.242 0.000 1.489 62 D HN 0.440 nan 8.370 nan 0.000 0.376 63 T N -0.615 113.886 114.554 -0.088 0.000 3.080 63 T HA 0.241 4.590 4.350 -0.001 0.000 0.280 63 T C -0.489 174.255 174.700 0.074 0.000 0.926 63 T CA -0.055 62.099 62.100 0.089 0.000 0.883 63 T CB 0.373 69.280 68.868 0.064 0.000 1.194 63 T HN 0.021 nan 8.240 nan 0.000 0.541 64 E N 1.564 121.827 120.200 0.105 0.000 2.145 64 E HA 0.534 4.883 4.350 -0.001 0.000 0.262 64 E C -1.040 175.730 176.600 0.283 0.000 0.883 64 E CA -0.897 55.541 56.400 0.063 0.000 0.748 64 E CB 0.566 30.302 29.700 0.059 0.000 1.140 64 E HN 0.344 nan 8.360 nan 0.000 0.417 65 F N 1.456 121.593 119.950 0.311 0.000 2.618 65 F HA 0.625 5.152 4.527 -0.000 0.000 0.332 65 F C -0.564 175.322 175.800 0.144 0.000 1.061 65 F CA -1.801 56.306 58.000 0.178 0.000 0.974 65 F CB 0.459 39.310 39.000 -0.248 0.000 1.310 65 F HN 0.050 nan 8.300 nan 0.000 0.491 66 K N 1.694 122.339 120.400 0.408 0.000 2.172 66 K HA 0.629 4.948 4.320 -0.001 0.000 0.276 66 K C -0.893 175.931 176.600 0.372 0.000 1.013 66 K CA -0.602 55.911 56.287 0.378 0.000 0.913 66 K CB 1.603 34.230 32.500 0.211 0.000 1.055 66 K HN 0.856 nan 8.250 nan 0.000 0.461 67 M N 1.713 121.609 119.600 0.494 0.000 2.534 67 M HA 0.245 4.724 4.480 -0.001 0.000 0.280 67 M C -1.753 174.628 176.300 0.135 0.000 1.217 67 M CA -0.608 54.795 55.300 0.172 0.000 0.893 67 M CB 1.978 34.575 32.600 -0.005 0.000 1.730 67 M HN 0.397 nan 8.290 nan 0.000 0.483 68 K N 3.431 123.740 120.400 -0.152 0.000 2.762 68 K HA 0.300 4.619 4.320 -0.001 0.000 0.180 68 K C 0.110 176.626 176.600 -0.140 0.000 1.067 68 K CA -0.453 55.707 56.287 -0.212 0.000 0.973 68 K CB 1.110 33.300 32.500 -0.518 0.000 1.290 68 K HN 0.654 nan 8.250 nan 0.000 0.604 69 K N 1.285 121.659 120.400 -0.044 0.000 2.184 69 K HA -0.388 3.931 4.320 -0.001 0.000 0.216 69 K C 1.378 177.926 176.600 -0.087 0.000 0.756 69 K CA 2.232 58.484 56.287 -0.057 0.000 0.992 69 K CB -0.420 32.101 32.500 0.034 0.000 0.669 69 K HN 0.206 nan 8.250 nan 0.000 0.758 70 K N 0.555 120.920 120.400 -0.059 0.000 2.007 70 K HA -0.290 4.029 4.320 -0.001 0.000 0.231 70 K C 1.886 178.440 176.600 -0.076 0.000 1.044 70 K CA 2.644 58.894 56.287 -0.061 0.000 0.996 70 K CB -0.526 31.940 32.500 -0.056 0.000 0.738 70 K HN 0.251 nan 8.250 nan 0.000 0.447 71 N N -0.150 118.500 118.700 -0.083 0.000 2.036 71 N HA -0.170 4.570 4.740 -0.001 0.000 0.195 71 N C 1.689 177.159 175.510 -0.066 0.000 1.037 71 N CA 1.634 54.658 53.050 -0.043 0.000 0.855 71 N CB -0.560 37.909 38.487 -0.029 0.000 1.033 71 N HN 0.010 nan 8.380 nan 0.000 0.423 72 V N 0.988 120.821 119.914 -0.135 0.000 2.324 72 V HA -0.285 3.835 4.120 -0.001 0.000 0.250 72 V C 2.287 178.276 176.094 -0.175 0.000 1.060 72 V CA 1.913 64.102 62.300 -0.186 0.000 1.042 72 V CB -1.242 30.422 31.823 -0.264 0.000 0.650 72 V HN 0.394 nan 8.190 nan 0.000 0.450 73 A N 0.308 123.043 122.820 -0.142 0.000 1.841 73 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 73 A C 2.281 179.806 177.584 -0.098 0.000 1.199 73 A CA 2.069 54.034 52.037 -0.119 0.000 0.621 73 A CB -0.816 18.140 19.000 -0.074 0.000 0.835 73 A HN 0.391 nan 8.150 nan 0.000 0.445 74 L N 0.474 121.650 121.223 -0.078 0.000 2.021 74 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 74 L C 2.514 179.347 176.870 -0.061 0.000 1.074 74 L CA 2.562 57.359 54.840 -0.072 0.000 0.760 74 L CB -1.154 40.856 42.059 -0.082 0.000 0.889 74 L HN 0.273 nan 8.230 nan 0.000 0.433 75 V N -0.524 119.365 119.914 -0.042 0.000 2.469 75 V HA -0.340 3.780 4.120 -0.001 0.000 0.251 75 V C 2.611 178.669 176.094 -0.060 0.000 1.064 75 V CA 2.180 64.469 62.300 -0.019 0.000 1.066 75 V CB -0.511 31.302 31.823 -0.017 0.000 0.667 75 V HN 0.464 nan 8.190 nan 0.000 0.461 76 M N -1.082 118.457 119.600 -0.101 0.000 2.435 76 M HA 0.217 4.696 4.480 -0.001 0.000 0.265 76 M C 1.602 177.851 176.300 -0.084 0.000 1.104 76 M CA 1.249 56.477 55.300 -0.120 0.000 1.140 76 M CB 0.562 33.041 32.600 -0.202 0.000 1.372 76 M HN 0.526 nan 8.290 nan 0.000 0.456 77 G N 0.537 109.296 108.800 -0.069 0.000 2.213 77 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.226 77 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.226 77 G C 0.256 175.132 174.900 -0.039 0.000 0.992 77 G CA -0.021 45.050 45.100 -0.049 0.000 0.632 77 G HN 0.425 nan 8.290 nan 0.000 0.511 78 I N 0.859 121.400 120.570 -0.049 0.000 3.194 78 I HA 0.379 4.548 4.170 -0.001 0.000 0.283 78 I C 1.026 177.131 176.117 -0.020 0.000 1.199 78 I CA -0.206 61.080 61.300 -0.023 0.000 1.328 78 I CB 0.388 38.372 38.000 -0.027 0.000 1.404 78 I HN -0.009 nan 8.210 nan 0.000 0.618 79 K N 1.480 121.881 120.400 0.000 0.000 2.399 79 K HA 0.371 4.690 4.320 -0.001 0.000 0.247 79 K C 0.527 177.129 176.600 0.004 0.000 1.036 79 K CA -0.650 55.636 56.287 -0.001 0.000 0.977 79 K CB 0.427 32.932 32.500 0.009 0.000 1.272 79 K HN 0.416 nan 8.250 nan 0.000 0.501 80 L N 1.101 122.328 121.223 0.006 0.000 1.932 80 L HA -0.231 4.108 4.340 -0.001 0.000 0.213 80 L C 2.240 179.131 176.870 0.035 0.000 1.108 80 L CA 2.165 57.013 54.840 0.014 0.000 0.778 80 L CB -1.060 41.009 42.059 0.016 0.000 0.891 80 L HN 0.888 nan 8.230 nan 0.000 0.436 81 N N -0.315 118.410 118.700 0.040 0.000 2.112 81 N HA -0.356 4.384 4.740 -0.001 0.000 0.200 81 N C 1.573 177.116 175.510 0.055 0.000 1.011 81 N CA 2.811 55.891 53.050 0.050 0.000 0.891 81 N CB -2.038 nan 38.487 nan 0.000 1.060 81 N HN 0.676 nan 8.380 nan 0.000 0.478 82 T N -1.901 112.684 114.554 0.051 0.000 3.440 82 T HA 0.117 4.466 4.350 -0.001 0.000 0.260 82 T C 1.173 175.938 174.700 0.110 0.000 1.188 82 T CA 1.256 63.394 62.100 0.064 0.000 1.020 82 T CB -0.360 68.539 68.868 0.053 0.000 0.963 82 T HN 0.541 nan 8.240 nan 0.000 0.556 83 L N -0.674 120.618 121.223 0.115 0.000 2.658 83 L HA 0.373 4.712 4.340 -0.001 0.000 0.201 83 L C 1.824 178.781 176.870 0.146 0.000 1.050 83 L CA 0.711 55.674 54.840 0.206 0.000 0.893 83 L CB -1.073 41.041 42.059 0.091 0.000 1.503 83 L HN 0.186 nan 8.230 nan 0.000 0.485 84 N N 0.686 119.433 118.700 0.078 0.000 2.258 84 N HA -0.173 4.567 4.740 -0.001 0.000 0.187 84 N C 1.588 177.134 175.510 0.060 0.000 1.012 84 N CA 1.788 54.879 53.050 0.069 0.000 0.870 84 N CB 0.198 38.741 38.487 0.093 0.000 0.977 84 N HN 0.353 nan 8.380 nan 0.000 0.434 85 V N 0.812 120.755 119.914 0.048 0.000 2.690 85 V HA 0.037 4.156 4.120 -0.001 0.000 0.240 85 V C 1.446 177.517 176.094 -0.038 0.000 1.078 85 V CA 0.723 63.038 62.300 0.025 0.000 1.102 85 V CB -0.305 31.536 31.823 0.031 0.000 0.800 85 V HN 0.336 nan 8.190 nan 0.000 0.479 86 N N 0.228 118.880 118.700 -0.079 0.000 2.503 86 N HA -0.209 4.531 4.740 -0.001 0.000 0.189 86 N C 1.487 176.686 175.510 -0.518 0.000 1.048 86 N CA 1.246 54.131 53.050 -0.276 0.000 0.905 86 N CB -0.000 38.322 38.487 -0.275 0.000 0.951 86 N HN 0.389 nan 8.380 nan 0.000 0.446 87 L N 1.185 122.221 121.223 -0.312 0.000 2.116 87 L HA 0.055 4.395 4.340 -0.001 0.000 0.200 87 L C 2.416 179.363 176.870 0.129 0.000 1.084 87 L CA 1.264 56.026 54.840 -0.130 0.000 0.766 87 L CB -0.474 41.459 42.059 -0.210 0.000 0.930 87 L HN -0.168 nan 8.230 nan 0.000 0.453 88 R N 0.264 120.817 120.500 0.089 0.000 2.103 88 R HA -0.151 4.189 4.340 -0.001 0.000 0.242 88 R C 0.226 176.582 176.300 0.092 0.000 1.142 88 R CA 1.933 58.123 56.100 0.150 0.000 0.960 88 R CB -0.595 29.785 30.300 0.133 0.000 0.858 88 R HN 0.437 nan 8.270 nan 0.000 0.439 89 D N -0.390 120.030 120.400 0.032 0.000 3.071 89 D HA 0.162 4.802 4.640 -0.001 0.000 0.259 89 D C -0.271 176.003 176.300 -0.043 0.000 1.331 89 D CA 0.144 54.143 54.000 -0.001 0.000 0.861 89 D CB 0.486 41.283 40.800 -0.005 0.000 1.059 89 D HN 0.228 nan 8.370 nan 0.000 0.486 90 L N -0.610 120.576 121.223 -0.062 0.000 3.441 90 L HA 0.324 4.664 4.340 -0.001 0.000 0.363 90 L C 0.043 176.728 176.870 -0.309 0.000 1.333 90 L CA 0.079 54.830 54.840 -0.148 0.000 0.926 90 L CB 0.221 42.184 42.059 -0.160 0.000 1.304 90 L HN 0.091 nan 8.230 nan 0.000 0.596 91 A N -1.285 121.406 122.820 -0.215 0.000 3.300 91 A HA -0.208 4.112 4.320 -0.001 0.000 0.234 91 A C -0.331 177.091 177.584 -0.269 0.000 1.310 91 A CA 0.806 52.691 52.037 -0.253 0.000 1.123 91 A CB -2.518 16.298 19.000 -0.307 0.000 1.143 91 A HN 0.262 nan 8.150 nan 0.000 0.853 92 F N 1.579 121.595 119.950 0.111 0.000 2.405 92 F HA 0.473 5.001 4.527 0.001 0.000 0.355 92 F C 0.814 176.798 175.800 0.306 0.000 1.121 92 F CA -0.413 57.702 58.000 0.193 0.000 1.112 92 F CB 1.091 40.156 39.000 0.108 0.000 1.126 92 F HN 0.300 nan 8.300 nan 0.000 0.481 93 E N 3.726 124.226 120.200 0.500 0.000 2.014 93 E HA 0.185 4.534 4.350 -0.001 0.000 0.275 93 E C -0.227 176.574 176.600 0.335 0.000 0.997 93 E CA -0.597 56.015 56.400 0.354 0.000 0.804 93 E CB 1.252 31.061 29.700 0.183 0.000 1.090 93 E HN 0.642 nan 8.360 nan 0.000 0.401 94 Q N 2.733 122.645 119.800 0.186 0.000 2.870 94 Q HA 0.129 4.469 4.340 -0.001 0.000 0.193 94 Q C 0.225 176.049 176.000 -0.292 0.000 1.148 94 Q CA 0.326 55.825 55.803 -0.508 0.000 1.212 94 Q CB 0.362 28.758 28.738 -0.569 0.000 1.290 94 Q HN 0.679 nan 8.270 nan 0.000 0.686 95 L N -3.142 117.862 121.223 -0.365 0.000 3.601 95 L HA 0.179 4.519 4.340 -0.001 0.000 0.503 95 L C -0.644 176.125 176.870 -0.168 0.000 0.854 95 L CA -0.365 54.361 54.840 -0.190 0.000 1.782 95 L CB -0.580 41.407 42.059 -0.119 0.000 1.470 95 L HN 0.533 nan 8.230 nan 0.000 0.443 96 Q N -0.407 119.278 119.800 -0.191 0.000 2.273 96 Q HA 0.106 4.445 4.340 -0.001 0.000 0.167 96 Q C 0.872 176.872 176.000 0.001 0.000 0.686 96 Q CA 0.839 56.584 55.803 -0.097 0.000 0.898 96 Q CB 0.261 28.934 28.738 -0.107 0.000 1.202 96 Q HN 0.662 nan 8.270 nan 0.000 0.365 97 H N -0.297 118.656 119.070 -0.194 0.000 4.580 97 H HA -0.220 4.336 4.556 -0.001 0.000 0.103 97 H C -0.349 174.977 175.328 -0.004 0.000 0.617 97 H CA 1.810 57.798 56.048 -0.099 0.000 1.189 97 H CB -0.130 29.602 29.762 -0.049 0.000 0.548 97 H HN 0.404 nan 8.280 nan 0.000 0.662 98 D N -1.210 119.164 120.400 -0.043 0.000 4.734 98 D HA 0.278 4.918 4.640 -0.001 0.000 0.349 98 D C -1.395 174.928 176.300 0.039 0.000 1.733 98 D CA 0.259 54.233 54.000 -0.043 0.000 0.993 98 D CB 0.658 41.372 40.800 -0.143 0.000 1.508 98 D HN 0.119 nan 8.370 nan 0.000 0.671 99 K N -0.256 120.168 120.400 0.040 0.000 3.186 99 K HA 0.168 4.487 4.320 -0.001 0.000 0.992 99 K C 0.151 176.835 176.600 0.140 0.000 1.173 99 K CA 1.086 57.411 56.287 0.062 0.000 1.156 99 K CB -1.499 31.025 32.500 0.040 0.000 3.174 99 K HN 1.213 nan 8.250 nan 0.000 0.166 100 G N 1.301 110.171 108.800 0.116 0.000 2.168 100 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.257 100 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.257 100 G C 1.159 176.167 174.900 0.181 0.000 0.997 100 G CA 1.653 46.853 45.100 0.166 0.000 0.708 100 G HN 2.043 nan 8.290 nan 0.000 0.520 101 G N -2.823 106.040 108.800 0.106 0.000 2.213 101 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 101 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 101 G C 0.405 175.322 174.900 0.028 0.000 0.991 101 G CA 0.531 45.632 45.100 0.002 0.000 0.629 101 G HN 1.150 nan 8.290 nan 0.000 0.517 102 W N 1.018 122.320 121.300 0.004 0.000 2.359 102 W HA 0.698 5.357 4.660 -0.001 0.000 0.344 102 W C 0.393 176.937 176.519 0.041 0.000 1.170 102 W CA 0.133 57.498 57.345 0.034 0.000 1.296 102 W CB 1.226 30.701 29.460 0.025 0.000 1.197 102 W HN 0.104 nan 8.180 nan 0.000 0.618 103 T N 1.734 116.529 114.554 0.401 0.000 2.916 103 T HA 0.313 4.663 4.350 -0.001 0.000 0.298 103 T C -0.786 174.013 174.700 0.165 0.000 1.031 103 T CA -1.011 61.199 62.100 0.183 0.000 0.993 103 T CB 1.513 70.558 68.868 0.294 0.000 1.045 103 T HN 0.272 nan 8.240 nan 0.000 0.454 104 Q N 1.280 121.018 119.800 -0.103 0.000 2.235 104 Q HA 0.562 4.902 4.340 -0.001 0.000 0.250 104 Q C -1.170 174.729 176.000 -0.169 0.000 0.909 104 Q CA -0.546 55.274 55.803 0.027 0.000 0.910 104 Q CB 1.611 30.346 28.738 -0.005 0.000 1.223 104 Q HN 0.609 nan 8.270 nan 0.000 0.432 105 W N 0.886 122.277 121.300 0.150 0.000 3.039 105 W HA 0.586 5.245 4.660 -0.002 0.000 0.354 105 W C -0.658 175.699 176.519 -0.269 0.000 1.206 105 W CA -0.618 56.754 57.345 0.044 0.000 1.134 105 W CB 1.328 30.932 29.460 0.241 0.000 1.493 105 W HN 0.485 nan 8.180 nan 0.000 0.591 106 K N 1.047 121.540 120.400 0.156 0.000 2.625 106 K HA 0.710 5.029 4.320 -0.001 0.000 0.284 106 K C -1.613 175.136 176.600 0.248 0.000 0.984 106 K CA -0.883 55.411 56.287 0.013 0.000 0.865 106 K CB 2.450 34.969 32.500 0.031 0.000 1.468 106 K HN 0.489 nan 8.250 nan 0.000 0.407 107 R N 1.740 122.376 120.500 0.226 0.000 2.634 107 R HA 0.253 4.592 4.340 -0.001 0.000 0.263 107 R C -1.244 175.172 176.300 0.194 0.000 1.060 107 R CA -0.494 55.712 56.100 0.177 0.000 0.898 107 R CB 2.031 32.387 30.300 0.093 0.000 1.253 107 R HN 0.855 nan 8.270 nan 0.000 0.461 108 S N 0.339 116.092 115.700 0.088 0.000 2.598 108 S HA 0.252 4.721 4.470 -0.001 0.000 0.256 108 S C 1.265 175.927 174.600 0.104 0.000 1.350 108 S CA 1.578 59.825 58.200 0.078 0.000 0.984 108 S CB 0.256 63.468 63.200 0.021 0.000 0.930 108 S HN 0.958 nan 8.310 nan 0.000 0.577 109 G N 0.737 109.579 108.800 0.070 0.000 2.230 109 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.270 109 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.270 109 G C 0.101 175.056 174.900 0.092 0.000 0.987 109 G CA 0.829 45.953 45.100 0.040 0.000 0.664 109 G HN 0.598 nan 8.290 nan 0.000 0.539 110 F N 2.575 122.635 119.950 0.182 0.000 2.390 110 F HA 0.583 5.110 4.527 -0.001 0.000 0.361 110 F C 0.838 176.822 175.800 0.307 0.000 1.124 110 F CA -0.199 58.019 58.000 0.363 0.000 1.149 110 F CB 1.359 40.666 39.000 0.513 0.000 1.160 110 F HN 0.296 nan 8.300 nan 0.000 0.501 111 T N 1.836 116.720 114.554 0.550 0.000 2.923 111 T HA 0.328 4.678 4.350 -0.001 0.000 0.311 111 T C 0.548 175.192 174.700 -0.093 0.000 1.183 111 T CA -1.166 60.970 62.100 0.059 0.000 1.020 111 T CB 1.588 70.459 68.868 0.004 0.000 1.165 111 T HN 0.650 nan 8.240 nan 0.000 0.482 112 R N 1.672 121.674 120.500 -0.829 0.000 2.377 112 R HA -0.013 4.326 4.340 -0.001 0.000 0.207 112 R C 0.595 176.910 176.300 0.025 0.000 1.075 112 R CA 0.648 56.435 56.100 -0.522 0.000 1.035 112 R CB -0.574 29.379 30.300 -0.578 0.000 0.857 112 R HN 0.456 nan 8.270 nan 0.000 0.475 113 N N -0.127 118.590 118.700 0.028 0.000 2.428 113 N HA 0.027 4.767 4.740 -0.001 0.000 0.181 113 N C 0.431 176.005 175.510 0.107 0.000 1.028 113 N CA 0.658 53.745 53.050 0.062 0.000 0.877 113 N CB 0.615 39.106 38.487 0.008 0.000 1.064 113 N HN 0.164 nan 8.380 nan 0.000 0.434 114 S N -1.354 114.401 115.700 0.092 0.000 2.660 114 S HA 0.587 5.056 4.470 -0.001 0.000 0.264 114 S C -1.880 172.666 174.600 -0.090 0.000 1.131 114 S CA -0.629 57.552 58.200 -0.031 0.000 0.846 114 S CB 0.382 63.559 63.200 -0.038 0.000 1.151 114 S HN -0.160 nan 8.310 nan 0.000 0.486 115 V N 0.000 119.788 119.914 -0.210 0.000 2.409 115 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 115 V CA 0.000 62.162 62.300 -0.230 0.000 1.235 115 V CB 0.000 31.532 31.823 -0.485 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556