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 1th6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.700 174.600 0.167 0.000 1.055 1 S CA 0.000 58.225 58.200 0.041 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 L N 1.727 123.073 121.223 0.206 0.000 2.051 2 L HA -0.007 4.333 4.340 0.000 0.000 0.214 2 L C 2.138 179.162 176.870 0.256 0.000 1.076 2 L CA 1.961 56.983 54.840 0.303 0.000 0.758 2 L CB -0.954 41.257 42.059 0.253 0.000 0.890 2 L HN 0.845 nan 8.230 nan 0.000 0.433 3 L N -1.086 120.229 121.223 0.154 0.000 2.046 3 L HA -0.229 4.111 4.340 0.000 0.000 0.208 3 L C 2.516 179.457 176.870 0.119 0.000 1.077 3 L CA 1.496 56.404 54.840 0.113 0.000 0.747 3 L CB -0.408 41.692 42.059 0.069 0.000 0.896 3 L HN 0.368 nan 8.230 nan 0.000 0.432 4 E N -0.652 119.611 120.200 0.105 0.000 2.077 4 E HA -0.252 4.098 4.350 0.000 0.000 0.193 4 E C 1.981 178.741 176.600 0.266 0.000 0.989 4 E CA 1.180 57.647 56.400 0.111 0.000 0.800 4 E CB -0.123 29.509 29.700 -0.113 0.000 0.746 4 E HN 0.309 nan 8.360 nan 0.000 0.452 5 F N 1.244 121.285 119.950 0.151 0.000 2.126 5 F HA -0.091 4.437 4.527 0.000 0.000 0.299 5 F C 2.101 177.971 175.800 0.117 0.000 1.096 5 F CA 1.740 59.843 58.000 0.171 0.000 1.255 5 F CB -0.856 38.277 39.000 0.221 0.000 0.997 5 F HN -0.040 nan 8.300 nan 0.000 0.479 6 G N -0.046 108.786 108.800 0.053 0.000 2.418 6 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 6 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 6 G C 1.800 176.688 174.900 -0.020 0.000 1.158 6 G CA 0.893 45.954 45.100 -0.065 0.000 0.771 6 G HN 0.432 nan 8.290 nan 0.000 0.545 7 K N -0.281 120.155 120.400 0.061 0.000 2.057 7 K HA 0.050 4.371 4.320 0.000 0.000 0.206 7 K C 2.415 179.075 176.600 0.100 0.000 1.050 7 K CA 1.133 57.469 56.287 0.082 0.000 0.935 7 K CB -0.251 32.316 32.500 0.113 0.000 0.715 7 K HN 0.333 nan 8.250 nan 0.000 0.439 8 M N 0.827 120.508 119.600 0.135 0.000 2.117 8 M HA -0.157 4.323 4.480 0.000 0.000 0.262 8 M C 1.851 178.157 176.300 0.009 0.000 1.065 8 M CA 1.534 56.900 55.300 0.110 0.000 1.114 8 M CB -0.079 32.575 32.600 0.090 0.000 1.361 8 M HN 0.193 nan 8.290 nan 0.000 0.408 9 I N 0.205 120.716 120.570 -0.098 0.000 2.179 9 I HA -0.318 3.852 4.170 0.000 0.000 0.242 9 I C 2.325 178.406 176.117 -0.061 0.000 1.088 9 I CA 0.945 62.153 61.300 -0.153 0.000 1.357 9 I CB -0.523 37.267 38.000 -0.350 0.000 1.051 9 I HN 0.367 nan 8.210 nan 0.000 0.409 10 L N 0.920 122.124 121.223 -0.031 0.000 2.017 10 L HA -0.216 4.124 4.340 0.000 0.000 0.208 10 L C 2.342 179.220 176.870 0.014 0.000 1.073 10 L CA 1.902 56.741 54.840 -0.002 0.000 0.745 10 L CB -0.661 41.402 42.059 0.006 0.000 0.894 10 L HN 0.194 nan 8.230 nan 0.000 0.432 11 E N -0.748 119.473 120.200 0.035 0.000 2.085 11 E HA -0.290 4.060 4.350 0.000 0.000 0.194 11 E C 2.078 178.700 176.600 0.038 0.000 0.994 11 E CA 1.519 57.949 56.400 0.051 0.000 0.801 11 E CB -0.029 29.729 29.700 0.097 0.000 0.743 11 E HN 0.521 nan 8.360 nan 0.000 0.453 12 E N -0.441 119.776 120.200 0.029 0.000 2.076 12 E HA -0.104 4.246 4.350 0.000 0.000 0.190 12 E C 2.034 178.645 176.600 0.018 0.000 0.979 12 E CA 1.811 58.224 56.400 0.022 0.000 0.807 12 E CB 0.126 29.833 29.700 0.011 0.000 0.761 12 E HN 0.313 nan 8.360 nan 0.000 0.454 13 T N -3.546 111.016 114.554 0.013 0.000 2.990 13 T HA 0.437 4.787 4.350 0.000 0.000 0.249 13 T C 0.992 175.688 174.700 -0.007 0.000 1.039 13 T CA 0.354 62.462 62.100 0.013 0.000 1.036 13 T CB 0.292 69.182 68.868 0.035 0.000 0.994 13 T HN 0.343 nan 8.240 nan 0.000 0.489 17 L N 2.588 123.789 121.223 -0.037 0.000 2.410 17 L HA 0.108 4.448 4.340 0.000 0.000 0.273 17 L C 1.620 178.500 176.870 0.016 0.000 1.152 17 L CA 0.167 55.001 54.840 -0.010 0.000 0.855 17 L CB 0.938 42.989 42.059 -0.014 0.000 1.129 17 L HN 0.968 nan 8.230 nan 0.000 0.463 18 A N 5.353 128.191 122.820 0.030 0.000 1.883 18 A HA -0.059 4.261 4.320 0.000 0.000 0.217 18 A C 0.985 178.609 177.584 0.067 0.000 1.186 18 A CA 1.171 53.242 52.037 0.056 0.000 0.624 18 A CB -0.414 18.562 19.000 -0.040 0.000 0.822 18 A HN 0.616 nan 8.150 nan 0.000 0.444 19 I N 0.523 121.120 120.570 0.046 0.000 2.312 19 I HA 0.241 4.411 4.170 0.000 0.000 0.290 19 I C -1.744 174.385 176.117 0.019 0.000 1.008 19 I CA -1.597 59.730 61.300 0.045 0.000 1.226 19 I CB 1.969 40.000 38.000 0.051 0.000 1.371 19 I HN 0.136 nan 8.210 nan 0.000 0.468 20 P HA 0.188 nan 4.420 nan 0.000 0.274 20 P C 0.787 178.091 177.300 0.006 0.000 1.352 20 P CA 0.052 63.164 63.100 0.021 0.000 0.947 20 P CB 0.750 32.461 31.700 0.019 0.000 1.437 21 S N -0.544 115.110 115.700 -0.077 0.000 2.402 21 S HA -0.050 4.420 4.470 0.000 0.000 0.229 21 S C 0.671 175.037 174.600 -0.389 0.000 1.021 21 S CA 1.077 59.128 58.200 -0.248 0.000 0.974 21 S CB -0.526 62.336 63.200 -0.564 0.000 0.800 21 S HN 0.276 nan 8.310 nan 0.000 0.484 22 Y N -0.020 120.260 120.300 -0.034 0.000 2.626 22 Y HA 0.256 4.806 4.550 -0.000 0.000 0.248 22 Y C 1.918 177.848 175.900 0.050 0.000 1.147 22 Y CA -0.299 57.738 58.100 -0.105 0.000 1.219 22 Y CB 0.110 38.316 38.460 -0.423 0.000 1.279 22 Y HN 0.244 nan 8.280 nan 0.000 0.541 23 S N -1.199 114.619 115.700 0.196 0.000 2.503 23 S HA 0.022 4.492 4.470 0.000 0.000 0.217 23 S C 1.125 175.852 174.600 0.212 0.000 0.999 23 S CA 0.577 58.900 58.200 0.205 0.000 0.914 23 S CB -0.136 63.153 63.200 0.147 0.000 0.782 23 S HN 0.206 nan 8.310 nan 0.000 0.520 24 S N -0.544 115.277 115.700 0.202 0.000 3.041 24 S HA 0.332 4.802 4.470 0.000 0.000 0.250 24 S C -0.710 174.018 174.600 0.213 0.000 0.898 24 S CA -0.738 57.569 58.200 0.180 0.000 1.100 24 S CB -0.738 62.520 63.200 0.097 0.000 1.149 24 S HN 0.405 nan 8.310 nan 0.000 0.540 25 Y N 2.902 123.269 120.300 0.112 0.000 2.327 25 Y HA 0.536 5.086 4.550 -0.000 0.000 0.336 25 Y C 1.127 177.057 175.900 0.051 0.000 1.035 25 Y CA 1.214 59.351 58.100 0.062 0.000 1.165 25 Y CB 0.434 38.900 38.460 0.009 0.000 1.181 25 Y HN 0.708 nan 8.280 nan 0.000 0.494 26 G N 3.290 111.942 108.800 -0.246 0.000 2.574 26 G HA2 -0.339 3.621 3.960 0.000 0.000 0.282 26 G HA3 -0.339 3.621 3.960 0.000 0.000 0.282 26 G C 0.760 175.651 174.900 -0.015 0.000 1.257 26 G CA 0.074 44.959 45.100 -0.359 0.000 0.956 26 G HN 0.852 nan 8.290 nan 0.000 0.560 27 c N -1.368 117.210 118.600 -0.036 0.000 2.634 27 c HA 0.429 4.999 4.570 0.000 0.000 0.268 27 c C 1.842 175.730 174.090 -0.338 0.000 1.322 27 c CA 1.267 57.521 56.329 -0.125 0.000 1.737 27 c CB -1.038 41.339 42.510 -0.222 0.000 1.976 27 c HN 0.490 nan 8.230 nan 0.000 0.547 28 Y N -1.486 118.938 120.300 0.206 0.000 2.471 28 Y HA 0.270 4.820 4.550 0.000 0.000 0.249 28 Y C 1.142 177.202 175.900 0.267 0.000 1.116 28 Y CA -0.405 57.836 58.100 0.234 0.000 1.240 28 Y CB 0.001 38.617 38.460 0.261 0.000 1.251 28 Y HN 0.110 nan 8.280 nan 0.000 0.527 29 c N 1.457 120.302 118.600 0.408 0.000 2.394 29 c HA 0.566 5.136 4.570 0.000 0.000 0.362 29 c C 1.655 175.972 174.090 0.378 0.000 1.268 29 c CA 0.367 56.944 56.329 0.413 0.000 1.828 29 c CB -0.156 42.614 42.510 0.433 0.000 2.442 29 c HN 0.925 nan 8.230 nan 0.000 0.549 30 G N 2.272 111.306 108.800 0.390 0.000 2.284 30 G HA2 -0.306 3.654 3.960 0.000 0.000 0.247 30 G HA3 -0.306 3.654 3.960 0.000 0.000 0.247 30 G C 0.287 175.503 174.900 0.527 0.000 1.012 30 G CA 0.757 46.097 45.100 0.401 0.000 0.618 30 G HN 0.713 nan 8.290 nan 0.000 0.521 31 W N 0.702 122.102 121.300 0.166 0.000 1.526 31 W HA 0.466 5.126 4.660 0.000 0.000 0.218 31 W C 1.453 178.031 176.519 0.098 0.000 0.797 31 W CA 0.986 58.404 57.345 0.121 0.000 0.997 31 W CB 0.334 29.850 29.460 0.093 0.000 0.926 31 W HN 1.255 nan 8.180 nan 0.000 0.483 32 G N 1.216 110.124 108.800 0.179 0.000 2.668 32 G HA2 0.174 4.134 3.960 0.000 0.000 0.266 32 G HA3 0.174 4.134 3.960 0.000 0.000 0.266 32 G C 0.959 175.838 174.900 -0.035 0.000 1.328 32 G CA 1.412 46.571 45.100 0.099 0.000 0.911 32 G HN 1.403 nan 8.290 nan 0.000 0.567 33 G N -1.546 107.267 108.800 0.021 0.000 3.146 33 G HA2 0.023 3.983 3.960 0.000 0.000 0.242 33 G HA3 0.023 3.983 3.960 0.000 0.000 0.242 33 G C 0.198 175.157 174.900 0.098 0.000 1.853 33 G CA 1.173 46.281 45.100 0.013 0.000 1.465 33 G HN 1.478 nan 8.290 nan 0.000 0.537 34 K N 0.035 120.393 120.400 -0.070 0.000 2.469 34 K HA 0.621 4.941 4.320 0.000 0.000 0.268 34 K C 0.018 176.620 176.600 0.004 0.000 1.027 34 K CA -0.232 56.106 56.287 0.086 0.000 0.893 34 K CB 2.251 34.794 32.500 0.073 0.000 1.460 34 K HN 2.219 nan 8.250 nan 0.000 0.449 35 G N 0.136 109.028 108.800 0.154 0.000 2.612 35 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 35 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 35 G C -1.000 174.037 174.900 0.229 0.000 1.274 35 G CA -1.007 44.171 45.100 0.129 0.000 0.849 35 G HN 0.392 nan 8.290 nan 0.000 0.595 36 T N 3.528 118.148 114.554 0.109 0.000 2.749 36 T HA 0.557 4.907 4.350 0.000 0.000 0.295 36 T C -1.940 172.794 174.700 0.056 0.000 0.936 36 T CA -0.372 61.752 62.100 0.040 0.000 1.060 36 T CB 1.261 70.119 68.868 -0.017 0.000 0.904 36 T HN 0.511 nan 8.240 nan 0.000 0.500 37 P HA 0.073 nan 4.420 nan 0.000 0.265 37 P C 0.739 177.971 177.300 -0.114 0.000 1.187 37 P CA -0.288 62.844 63.100 0.055 0.000 0.766 37 P CB 0.618 32.291 31.700 -0.045 0.000 0.820 38 K N 1.671 121.905 120.400 -0.276 0.000 2.155 38 K HA -0.019 4.301 4.320 0.000 0.000 0.203 38 K C 0.692 177.057 176.600 -0.393 0.000 1.052 38 K CA 1.453 57.413 56.287 -0.545 0.000 0.948 38 K CB -0.456 31.214 32.500 -1.384 0.000 0.728 38 K HN 0.702 nan 8.250 nan 0.000 0.448 39 D N -3.442 116.820 120.400 -0.230 0.000 2.865 39 D HA 0.216 4.856 4.640 0.000 0.000 0.343 39 D C 0.534 176.841 176.300 0.011 0.000 1.372 39 D CA -0.012 53.947 54.000 -0.068 0.000 0.862 39 D CB 0.072 40.876 40.800 0.007 0.000 1.425 39 D HN -0.160 nan 8.370 nan 0.000 0.501 40 A N -0.200 122.651 122.820 0.051 0.000 1.908 40 A HA -0.108 4.212 4.320 0.000 0.000 0.218 40 A C 1.963 179.616 177.584 0.115 0.000 1.181 40 A CA 2.750 54.827 52.037 0.066 0.000 0.627 40 A CB -1.364 17.678 19.000 0.070 0.000 0.818 40 A HN 0.618 nan 8.150 nan 0.000 0.445 41 T N -0.316 114.331 114.554 0.154 0.000 2.746 41 T HA -0.152 4.198 4.350 0.000 0.000 0.267 41 T C 1.738 176.586 174.700 0.247 0.000 1.039 41 T CA 1.677 63.900 62.100 0.204 0.000 1.142 41 T CB -0.407 68.467 68.868 0.010 0.000 0.866 41 T HN 0.554 nan 8.240 nan 0.000 0.444 42 D N 0.684 121.227 120.400 0.238 0.000 2.178 42 D HA -0.043 4.597 4.640 0.000 0.000 0.201 42 D C 2.348 178.787 176.300 0.231 0.000 0.980 42 D CA 0.889 55.056 54.000 0.278 0.000 0.842 42 D CB -0.063 40.830 40.800 0.154 0.000 0.948 42 D HN 0.266 nan 8.370 nan 0.000 0.472 43 R N -0.523 120.053 120.500 0.126 0.000 2.115 43 R HA -0.066 4.274 4.340 0.000 0.000 0.230 43 R C 2.566 178.934 176.300 0.113 0.000 1.111 43 R CA 1.031 57.176 56.100 0.074 0.000 0.976 43 R CB -0.490 29.808 30.300 -0.004 0.000 0.870 43 R HN 0.300 nan 8.270 nan 0.000 0.445 44 c N -0.158 118.508 118.600 0.110 0.000 2.413 44 c HA -0.176 4.394 4.570 0.000 0.000 0.276 44 c C 2.911 177.027 174.090 0.043 0.000 1.236 44 c CA 0.364 56.699 56.329 0.009 0.000 1.735 44 c CB -0.894 41.567 42.510 -0.081 0.000 2.031 44 c HN 0.613 nan 8.230 nan 0.000 0.474 45 c N -0.254 118.480 118.600 0.224 0.000 2.440 45 c HA -0.085 4.485 4.570 0.000 0.000 0.278 45 c C 2.410 176.620 174.090 0.199 0.000 1.295 45 c CA 0.734 57.233 56.329 0.284 0.000 1.738 45 c CB -1.658 41.113 42.510 0.435 0.000 1.987 45 c HN 0.668 nan 8.230 nan 0.000 0.492 46 F N 1.837 121.777 119.950 -0.018 0.000 2.069 46 F HA -0.191 4.336 4.527 0.000 0.000 0.298 46 F C 2.260 177.947 175.800 -0.189 0.000 1.113 46 F CA 2.024 59.839 58.000 -0.309 0.000 1.214 46 F CB -0.499 38.166 39.000 -0.558 0.000 0.978 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 V N 0.280 120.202 119.914 0.013 0.000 2.407 47 V HA -0.333 3.787 4.120 0.000 0.000 0.248 47 V C 2.543 178.534 176.094 -0.171 0.000 1.055 47 V CA 2.300 64.555 62.300 -0.074 0.000 1.049 47 V CB -1.077 30.750 31.823 0.005 0.000 0.662 47 V HN 0.542 nan 8.190 nan 0.000 0.455 48 H N 0.147 119.062 119.070 -0.257 0.000 2.353 48 H HA -0.177 4.379 4.556 0.000 0.000 0.300 48 H C 2.097 177.144 175.328 -0.470 0.000 1.090 48 H CA 1.917 57.728 56.048 -0.394 0.000 1.327 48 H CB 0.116 29.646 29.762 -0.387 0.000 1.383 48 H HN 0.420 nan 8.280 nan 0.000 0.508 49 D N 0.141 120.332 120.400 -0.349 0.000 2.117 49 D HA -0.138 4.502 4.640 0.000 0.000 0.197 49 D C 2.534 178.631 176.300 -0.339 0.000 0.987 49 D CA 1.118 54.919 54.000 -0.332 0.000 0.829 49 D CB -0.770 39.917 40.800 -0.187 0.000 0.961 49 D HN 0.376 nan 8.370 nan 0.000 0.460 50 c N 0.330 118.677 118.600 -0.421 0.000 2.429 50 c HA -0.135 4.435 4.570 0.000 0.000 0.277 50 c C 3.041 176.999 174.090 -0.219 0.000 1.262 50 c CA 0.044 56.171 56.329 -0.336 0.000 1.733 50 c CB -1.006 41.282 42.510 -0.370 0.000 2.010 50 c HN 0.484 nan 8.230 nan 0.000 0.483 51 c N -0.138 118.316 118.600 -0.244 0.000 2.432 51 c HA -0.135 4.435 4.570 0.000 0.000 0.277 51 c C 2.665 176.706 174.090 -0.082 0.000 1.249 51 c CA 1.024 57.246 56.329 -0.179 0.000 1.725 51 c CB -1.475 40.898 42.510 -0.227 0.000 2.028 51 c HN 0.649 nan 8.230 nan 0.000 0.477 52 Y N 1.171 121.269 120.300 -0.336 0.000 2.224 52 Y HA 0.017 4.567 4.550 -0.000 0.000 0.289 52 Y C 2.707 178.490 175.900 -0.195 0.000 1.146 52 Y CA 1.323 59.253 58.100 -0.282 0.000 1.182 52 Y CB -1.541 36.724 38.460 -0.326 0.000 0.983 52 Y HN 0.444 nan 8.280 nan 0.000 0.524 53 G N -0.141 108.641 108.800 -0.030 0.000 2.470 53 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 53 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 53 G C 1.483 176.346 174.900 -0.062 0.000 1.121 53 G CA 0.676 45.739 45.100 -0.062 0.000 0.766 53 G HN 0.320 nan 8.290 nan 0.000 0.553 54 N N 0.319 118.980 118.700 -0.064 0.000 2.512 54 N HA 0.016 4.756 4.740 0.000 0.000 0.183 54 N C 0.754 176.231 175.510 -0.055 0.000 1.073 54 N CA 0.470 53.485 53.050 -0.058 0.000 0.911 54 N CB 0.097 38.548 38.487 -0.060 0.000 0.964 54 N HN 0.313 nan 8.380 nan 0.000 0.447 55 L N 0.863 122.050 121.223 -0.060 0.000 2.784 55 L HA 0.391 4.732 4.340 0.000 0.000 0.241 55 L C -2.296 174.529 176.870 -0.076 0.000 1.352 55 L CA -1.595 53.202 54.840 -0.071 0.000 0.911 55 L CB 0.835 42.838 42.059 -0.094 0.000 1.227 55 L HN -0.311 nan 8.230 nan 0.000 0.501 68 P HA -0.156 nan 4.420 nan 0.000 0.217 68 P C 1.246 178.433 177.300 -0.190 0.000 1.148 68 P CA 1.441 64.265 63.100 -0.459 0.000 0.834 68 P CB 0.508 31.412 31.700 -1.326 0.000 0.783 69 K N -0.606 119.732 120.400 -0.104 0.000 2.097 69 K HA -0.065 4.255 4.320 0.000 0.000 0.205 69 K C 2.156 178.775 176.600 0.031 0.000 1.050 69 K CA 1.901 58.203 56.287 0.025 0.000 0.938 69 K CB -0.266 32.260 32.500 0.044 0.000 0.718 69 K HN 0.269 nan 8.250 nan 0.000 0.442 70 S N -0.514 115.185 115.700 -0.003 0.000 2.539 70 S HA 0.024 4.494 4.470 0.000 0.000 0.226 70 S C 0.463 175.058 174.600 -0.009 0.000 1.054 70 S CA -0.397 57.804 58.200 0.003 0.000 0.910 70 S CB 0.109 63.309 63.200 0.001 0.000 0.818 70 S HN 0.040 nan 8.310 nan 0.000 0.490 71 D N 2.692 123.082 120.400 -0.016 0.000 2.417 71 D HA 0.207 4.847 4.640 0.000 0.000 0.250 71 D C -0.264 176.034 176.300 -0.004 0.000 1.166 71 D CA 0.169 54.166 54.000 -0.006 0.000 0.881 71 D CB 0.572 41.369 40.800 -0.004 0.000 1.164 71 D HN 0.268 nan 8.370 nan 0.000 0.467 72 R N 3.029 123.512 120.500 -0.029 0.000 2.349 72 R HA 0.360 4.700 4.340 0.000 0.000 0.299 72 R C -0.519 175.760 176.300 -0.036 0.000 1.027 72 R CA -0.710 55.321 56.100 -0.115 0.000 0.958 72 R CB 1.000 31.245 30.300 -0.092 0.000 1.047 72 R HN 0.467 nan 8.270 nan 0.000 0.468 73 Y N -0.889 119.456 120.300 0.075 0.000 2.630 73 Y HA 0.602 5.153 4.550 0.000 0.000 0.337 73 Y C -0.639 175.335 175.900 0.123 0.000 1.051 73 Y CA -1.525 56.625 58.100 0.083 0.000 1.121 73 Y CB 1.004 39.513 38.460 0.082 0.000 1.299 73 Y HN 0.067 nan 8.280 nan 0.000 0.498 74 K N 1.598 122.207 120.400 0.349 0.000 2.207 74 K HA 0.423 4.743 4.320 0.000 0.000 0.255 74 K C -1.521 175.306 176.600 0.379 0.000 0.941 74 K CA -0.678 55.758 56.287 0.248 0.000 0.825 74 K CB 2.055 34.617 32.500 0.104 0.000 1.119 74 K HN 0.975 nan 8.250 nan 0.000 0.430 75 Y N -1.199 119.207 120.300 0.176 0.000 2.625 75 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 75 Y C -0.815 175.137 175.900 0.086 0.000 1.123 75 Y CA -1.259 56.919 58.100 0.131 0.000 1.046 75 Y CB 1.492 40.049 38.460 0.161 0.000 1.299 75 Y HN 0.527 nan 8.280 nan 0.000 0.464 76 K N 0.983 121.465 120.400 0.138 0.000 2.409 76 K HA 0.703 5.023 4.320 0.000 0.000 0.252 76 K C -1.224 175.462 176.600 0.143 0.000 1.036 76 K CA -1.327 54.980 56.287 0.033 0.000 0.871 76 K CB 2.148 34.661 32.500 0.022 0.000 1.374 76 K HN 0.630 nan 8.250 nan 0.000 0.459 77 R N 0.955 121.505 120.500 0.083 0.000 2.393 77 R HA 0.379 4.719 4.340 0.000 0.000 0.310 77 R C -1.048 175.286 176.300 0.056 0.000 0.968 77 R CA -0.891 55.265 56.100 0.093 0.000 0.867 77 R CB 1.769 32.116 30.300 0.079 0.000 1.124 77 R HN 0.445 nan 8.270 nan 0.000 0.450 78 V N 5.601 125.546 119.914 0.053 0.000 2.275 78 V HA 0.168 4.288 4.120 0.000 0.000 0.272 78 V C 0.456 176.568 176.094 0.031 0.000 1.028 78 V CA -0.719 61.602 62.300 0.035 0.000 0.810 78 V CB 0.237 32.079 31.823 0.031 0.000 1.043 78 V HN 0.835 nan 8.190 nan 0.000 0.453 79 N N 3.467 122.183 118.700 0.027 0.000 1.673 79 N HA -0.221 4.519 4.740 0.000 0.000 0.120 79 N C 1.453 176.982 175.510 0.032 0.000 0.843 79 N CA 1.444 54.508 53.050 0.024 0.000 0.859 79 N CB -0.707 37.791 38.487 0.019 0.000 0.883 79 N HN 0.756 nan 8.380 nan 0.000 0.676 80 G N -0.086 108.731 108.800 0.029 0.000 2.625 80 G HA2 0.236 4.196 3.960 0.000 0.000 0.214 80 G HA3 0.236 4.196 3.960 0.000 0.000 0.214 80 G C 0.526 175.451 174.900 0.042 0.000 1.132 80 G CA 1.162 46.283 45.100 0.035 0.000 0.782 80 G HN 0.840 nan 8.290 nan 0.000 0.538 81 A N 0.074 122.917 122.820 0.038 0.000 2.401 81 A HA 0.584 4.904 4.320 0.000 0.000 0.259 81 A C 0.057 177.678 177.584 0.061 0.000 1.103 81 A CA -0.432 51.627 52.037 0.036 0.000 0.789 81 A CB 0.357 19.372 19.000 0.025 0.000 1.035 81 A HN 0.228 nan 8.150 nan 0.000 0.491 82 I N 2.388 122.990 120.570 0.052 0.000 2.416 82 I HA 0.242 4.412 4.170 0.000 0.000 0.288 82 I C -0.568 175.590 176.117 0.068 0.000 1.051 82 I CA -0.100 61.250 61.300 0.084 0.000 1.375 82 I CB 1.316 39.306 38.000 -0.015 0.000 1.407 82 I HN 0.264 nan 8.210 nan 0.000 0.516 83 V N 6.356 126.344 119.914 0.124 0.000 2.349 83 V HA 0.195 4.315 4.120 0.000 0.000 0.284 83 V C -0.123 176.047 176.094 0.126 0.000 1.014 83 V CA -0.714 61.638 62.300 0.087 0.000 0.826 83 V CB 1.295 33.161 31.823 0.071 0.000 1.009 83 V HN 0.824 nan 8.190 nan 0.000 0.431 84 c N 4.678 123.320 118.600 0.069 0.000 2.648 84 c HA 0.264 4.834 4.570 0.000 0.000 0.419 84 c C 0.897 175.034 174.090 0.078 0.000 1.352 84 c CA -0.360 56.014 56.329 0.075 0.000 1.816 84 c CB -0.838 41.650 42.510 -0.037 0.000 2.598 84 c HN 0.808 nan 8.230 nan 0.000 0.598 85 E N 1.452 121.721 120.200 0.114 0.000 2.248 85 E HA 0.291 4.641 4.350 0.000 0.000 0.272 85 E C -0.142 176.498 176.600 0.067 0.000 1.008 85 E CA -0.614 55.834 56.400 0.080 0.000 0.856 85 E CB 1.263 31.013 29.700 0.082 0.000 1.120 85 E HN 0.544 nan 8.360 nan 0.000 0.397 89 T N -0.898 113.673 114.554 0.028 0.000 2.766 89 T HA 0.423 4.773 4.350 0.000 0.000 0.295 89 T C 1.986 176.691 174.700 0.007 0.000 1.024 89 T CA 1.108 63.217 62.100 0.014 0.000 1.018 89 T CB 1.213 70.087 68.868 0.011 0.000 1.002 89 T HN 1.560 nan 8.240 nan 0.000 0.532 90 S N -0.152 115.546 115.700 -0.004 0.000 2.370 90 S HA -0.166 4.305 4.470 0.000 0.000 0.226 90 S C 2.213 176.801 174.600 -0.020 0.000 1.033 90 S CA 1.154 59.346 58.200 -0.013 0.000 1.011 90 S CB -1.455 61.735 63.200 -0.017 0.000 0.852 90 S HN 0.812 nan 8.310 nan 0.000 0.457 91 c N 2.027 120.615 118.600 -0.020 0.000 2.413 91 c HA -0.038 4.532 4.570 0.000 0.000 0.276 91 c C 2.911 176.990 174.090 -0.018 0.000 1.248 91 c CA 1.154 57.464 56.329 -0.031 0.000 1.742 91 c CB -1.415 41.074 42.510 -0.034 0.000 2.017 91 c HN 0.687 nan 8.230 nan 0.000 0.481 92 E N 0.729 120.939 120.200 0.018 0.000 2.077 92 E HA -0.173 4.177 4.350 0.000 0.000 0.193 92 E C 1.883 178.494 176.600 0.018 0.000 0.989 92 E CA 1.174 57.619 56.400 0.075 0.000 0.800 92 E CB -0.193 29.575 29.700 0.113 0.000 0.746 92 E HN 0.603 nan 8.360 nan 0.000 0.452 93 N N 0.850 119.545 118.700 -0.008 0.000 2.069 93 N HA -0.153 4.587 4.740 0.000 0.000 0.191 93 N C 1.729 177.181 175.510 -0.096 0.000 1.031 93 N CA 1.178 54.200 53.050 -0.047 0.000 0.852 93 N CB -0.244 38.227 38.487 -0.028 0.000 1.018 93 N HN 0.145 nan 8.380 nan 0.000 0.423 94 R N 0.382 120.835 120.500 -0.078 0.000 2.073 94 R HA 0.130 4.470 4.340 0.000 0.000 0.229 94 R C 2.325 178.558 176.300 -0.112 0.000 1.120 94 R CA 0.665 56.712 56.100 -0.088 0.000 0.967 94 R CB -0.290 29.970 30.300 -0.068 0.000 0.862 94 R HN 0.217 nan 8.270 nan 0.000 0.436 95 I N 0.201 120.702 120.570 -0.116 0.000 2.179 95 I HA -0.375 3.795 4.170 0.000 0.000 0.242 95 I C 2.735 178.686 176.117 -0.277 0.000 1.088 95 I CA 1.042 62.272 61.300 -0.117 0.000 1.357 95 I CB -0.391 37.576 38.000 -0.055 0.000 1.051 95 I HN 0.328 nan 8.210 nan 0.000 0.409 96 c N 1.232 119.498 118.600 -0.556 0.000 2.413 96 c HA -0.166 4.404 4.570 0.000 0.000 0.276 96 c C 2.839 176.646 174.090 -0.472 0.000 1.248 96 c CA 1.214 56.955 56.329 -0.980 0.000 1.742 96 c CB -0.966 41.023 42.510 -0.868 0.000 2.017 96 c HN 0.448 nan 8.230 nan 0.000 0.481 97 E N -0.173 119.860 120.200 -0.278 0.000 2.110 97 E HA -0.160 4.190 4.350 0.000 0.000 0.193 97 E C 2.284 178.789 176.600 -0.158 0.000 0.988 97 E CA 1.491 57.782 56.400 -0.183 0.000 0.804 97 E CB -0.714 28.911 29.700 -0.126 0.000 0.745 97 E HN 0.766 nan 8.360 nan 0.000 0.458 98 c N 1.276 119.793 118.600 -0.138 0.000 2.432 98 c HA -0.125 4.445 4.570 0.000 0.000 0.277 98 c C 2.292 176.326 174.090 -0.094 0.000 1.249 98 c CA 0.686 56.953 56.329 -0.104 0.000 1.725 98 c CB -0.743 41.726 42.510 -0.068 0.000 2.028 98 c HN 0.390 nan 8.230 nan 0.000 0.477 99 D N 0.524 120.832 120.400 -0.153 0.000 2.117 99 D HA -0.119 4.521 4.640 0.000 0.000 0.198 99 D C 2.145 178.374 176.300 -0.119 0.000 0.982 99 D CA 1.038 54.896 54.000 -0.236 0.000 0.828 99 D CB -0.497 40.222 40.800 -0.134 0.000 0.967 99 D HN 0.526 nan 8.370 nan 0.000 0.464 100 K N 0.793 121.086 120.400 -0.178 0.000 2.044 100 K HA -0.174 4.146 4.320 0.000 0.000 0.210 100 K C 1.995 178.512 176.600 -0.140 0.000 1.049 100 K CA 1.589 57.777 56.287 -0.165 0.000 0.927 100 K CB -0.120 32.270 32.500 -0.183 0.000 0.713 100 K HN 0.043 nan 8.250 nan 0.000 0.443 101 A N 0.991 123.725 122.820 -0.143 0.000 1.877 101 A HA -0.107 4.213 4.320 0.000 0.000 0.216 101 A C 2.371 179.827 177.584 -0.214 0.000 1.186 101 A CA 1.984 53.934 52.037 -0.145 0.000 0.620 101 A CB -0.909 18.017 19.000 -0.124 0.000 0.822 101 A HN 0.538 nan 8.150 nan 0.000 0.443 102 A N -0.226 122.430 122.820 -0.275 0.000 1.902 102 A HA 0.166 4.486 4.320 0.000 0.000 0.217 102 A C 2.504 179.662 177.584 -0.709 0.000 1.181 102 A CA 2.103 53.807 52.037 -0.554 0.000 0.623 102 A CB -0.996 17.609 19.000 -0.658 0.000 0.818 102 A HN 1.057 nan 8.150 nan 0.000 0.443 103 A N -0.066 122.571 122.820 -0.305 0.000 1.902 103 A HA -0.074 4.246 4.320 0.000 0.000 0.217 103 A C 2.121 179.623 177.584 -0.137 0.000 1.181 103 A CA 1.505 53.437 52.037 -0.175 0.000 0.623 103 A CB -0.599 18.371 19.000 -0.049 0.000 0.818 103 A HN 0.492 nan 8.150 nan 0.000 0.443 104 I N -0.930 119.560 120.570 -0.133 0.000 2.226 104 I HA -0.308 3.862 4.170 0.000 0.000 0.245 104 I C 2.703 178.768 176.117 -0.086 0.000 1.100 104 I CA 1.287 62.536 61.300 -0.085 0.000 1.374 104 I CB -0.419 37.535 38.000 -0.078 0.000 1.057 104 I HN 0.559 nan 8.210 nan 0.000 0.413 105 c N 0.867 119.366 118.600 -0.167 0.000 2.429 105 c HA -0.216 4.354 4.570 0.000 0.000 0.277 105 c C 2.810 176.883 174.090 -0.027 0.000 1.262 105 c CA 0.703 56.950 56.329 -0.137 0.000 1.733 105 c CB -1.085 41.290 42.510 -0.225 0.000 2.010 105 c HN 0.422 nan 8.230 nan 0.000 0.483 106 F N 1.390 121.279 119.950 -0.102 0.000 2.126 106 F HA -0.031 4.496 4.527 0.000 0.000 0.299 106 F C 2.530 178.308 175.800 -0.036 0.000 1.096 106 F CA 1.881 59.811 58.000 -0.117 0.000 1.255 106 F CB -1.325 37.444 39.000 -0.386 0.000 0.997 106 F HN 0.187 nan 8.300 nan 0.000 0.479 107 R N 0.830 121.411 120.500 0.134 0.000 2.081 107 R HA -0.195 4.145 4.340 0.000 0.000 0.235 107 R C 2.106 178.448 176.300 0.070 0.000 1.131 107 R CA 1.710 57.858 56.100 0.079 0.000 0.960 107 R CB -0.830 29.492 30.300 0.037 0.000 0.856 107 R HN 0.392 nan 8.270 nan 0.000 0.436 108 Q N -0.544 119.289 119.800 0.056 0.000 2.364 108 Q HA -0.017 4.323 4.340 0.000 0.000 0.207 108 Q C 0.302 176.344 176.000 0.069 0.000 0.970 108 Q CA 1.308 57.139 55.803 0.046 0.000 0.888 108 Q CB 0.212 28.963 28.738 0.023 0.000 0.951 108 Q HN 0.360 nan 8.270 nan 0.000 0.469 109 N N -0.512 118.253 118.700 0.109 0.000 2.235 109 N HA 0.106 4.846 4.740 0.000 0.000 0.231 109 N C 0.742 176.353 175.510 0.169 0.000 1.177 109 N CA 0.001 53.130 53.050 0.132 0.000 0.874 109 N CB 0.570 39.145 38.487 0.147 0.000 1.097 109 N HN 0.267 nan 8.380 nan 0.000 0.518 110 L N 1.133 122.445 121.223 0.148 0.000 2.187 110 L HA -0.192 4.148 4.340 0.000 0.000 0.213 110 L C 1.990 178.940 176.870 0.134 0.000 1.100 110 L CA 1.299 56.223 54.840 0.139 0.000 0.765 110 L CB -0.454 41.647 42.059 0.070 0.000 0.904 110 L HN 0.363 nan 8.230 nan 0.000 0.437 111 N N -1.093 117.670 118.700 0.105 0.000 2.443 111 N HA -0.178 4.562 4.740 0.000 0.000 0.184 111 N C 1.222 176.796 175.510 0.107 0.000 1.037 111 N CA 1.408 54.511 53.050 0.088 0.000 0.896 111 N CB -0.149 38.377 38.487 0.064 0.000 0.959 111 N HN 0.340 nan 8.380 nan 0.000 0.442 112 T N -5.040 109.598 114.554 0.140 0.000 3.043 112 T HA 0.056 4.406 4.350 0.000 0.000 0.272 112 T C 0.051 174.874 174.700 0.205 0.000 0.990 112 T CA -0.753 61.434 62.100 0.146 0.000 0.897 112 T CB -0.663 68.276 68.868 0.119 0.000 1.111 112 T HN 0.257 nan 8.240 nan 0.000 0.529 113 Y N 2.919 123.284 120.300 0.109 0.000 2.810 113 Y HA 0.366 4.916 4.550 0.000 0.000 0.332 113 Y C 0.245 176.246 175.900 0.169 0.000 1.243 113 Y CA 0.216 58.395 58.100 0.133 0.000 1.537 113 Y CB 0.354 38.823 38.460 0.015 0.000 1.265 113 Y HN 0.251 nan 8.280 nan 0.000 0.572 114 S N 5.701 121.367 115.700 -0.058 0.000 2.605 114 S HA 0.308 4.778 4.470 0.000 0.000 0.308 114 S C 0.469 174.957 174.600 -0.186 0.000 1.113 114 S CA -0.903 57.267 58.200 -0.050 0.000 1.049 114 S CB 1.035 64.163 63.200 -0.120 0.000 1.001 114 S HN 0.868 nan 8.310 nan 0.000 0.480 115 K N 2.887 123.277 120.400 -0.018 0.000 2.281 115 K HA -0.120 4.200 4.320 0.000 0.000 0.203 115 K C 1.957 178.467 176.600 -0.149 0.000 1.046 115 K CA 1.301 57.590 56.287 0.003 0.000 0.938 115 K CB -0.055 32.484 32.500 0.065 0.000 0.737 115 K HN 0.716 nan 8.250 nan 0.000 0.458 116 K N -0.092 120.138 120.400 -0.284 0.000 2.360 116 K HA -0.172 4.148 4.320 0.000 0.000 0.201 116 K C 0.760 177.118 176.600 -0.404 0.000 1.046 116 K CA 1.372 57.446 56.287 -0.355 0.000 0.940 116 K CB -0.131 32.091 32.500 -0.465 0.000 0.748 116 K HN 0.139 nan 8.250 nan 0.000 0.465 117 Y N 1.151 121.212 120.300 -0.398 0.000 2.466 117 Y HA 0.299 4.849 4.550 0.000 0.000 0.272 117 Y C 0.725 176.302 175.900 -0.538 0.000 1.169 117 Y CA -0.424 57.279 58.100 -0.662 0.000 1.285 117 Y CB -0.128 37.522 38.460 -1.349 0.000 1.078 117 Y HN -0.042 nan 8.280 nan 0.000 0.523 118 M N 0.409 119.908 119.600 -0.168 0.000 2.238 118 M HA 0.110 4.590 4.480 0.000 0.000 0.347 118 M C 0.514 176.837 176.300 0.039 0.000 1.173 118 M CA 0.228 55.523 55.300 -0.008 0.000 1.147 118 M CB 0.497 33.126 32.600 0.048 0.000 1.547 118 M HN 0.156 nan 8.290 nan 0.000 0.455 119 L N 1.683 122.946 121.223 0.066 0.000 3.717 119 L HA -0.273 4.067 4.340 0.000 0.000 0.414 119 L C -0.553 176.365 176.870 0.080 0.000 1.228 119 L CA -0.022 54.851 54.840 0.055 0.000 0.918 119 L CB -2.160 39.912 42.059 0.022 0.000 1.865 119 L HN 0.625 nan 8.230 nan 0.000 0.922 120 Y N 3.785 124.067 120.300 -0.030 0.000 2.632 120 Y HA 0.238 4.788 4.550 -0.000 0.000 0.329 120 Y C -1.081 174.813 175.900 -0.009 0.000 1.174 120 Y CA -1.931 56.152 58.100 -0.028 0.000 1.469 120 Y CB 0.584 39.016 38.460 -0.047 0.000 1.242 120 Y HN 0.027 nan 8.280 nan 0.000 0.540 121 P HA 0.038 nan 4.420 nan 0.000 0.276 121 P C -0.529 176.654 177.300 -0.194 0.000 1.230 121 P CA -0.210 62.778 63.100 -0.187 0.000 0.776 121 P CB 0.993 32.667 31.700 -0.043 0.000 0.888 125 L N 1.449 122.145 121.223 -0.878 0.000 2.627 125 L HA 0.234 4.574 4.340 0.000 0.000 0.233 125 L C -0.232 176.544 176.870 -0.158 0.000 1.144 125 L CA 0.251 54.700 54.840 -0.653 0.000 0.892 125 L CB -0.104 41.471 42.059 -0.806 0.000 1.039 125 L HN 0.324 nan 8.230 nan 0.000 0.442 126 c N 1.188 119.736 118.600 -0.088 0.000 2.317 126 c HA 0.413 4.983 4.570 0.000 0.000 0.306 126 c C 0.148 174.242 174.090 0.007 0.000 1.087 126 c CA -1.027 55.302 56.329 0.000 0.000 1.529 126 c CB -0.354 42.154 42.510 -0.004 0.000 1.880 126 c HN 0.294 nan 8.230 nan 0.000 0.417 127 K N 1.537 121.950 120.400 0.021 0.000 2.375 127 K HA 0.878 5.198 4.320 0.000 0.000 0.249 127 K C -0.055 176.577 176.600 0.054 0.000 0.942 127 K CA -0.265 56.046 56.287 0.039 0.000 0.806 127 K CB 1.787 34.308 32.500 0.036 0.000 1.227 127 K HN 0.926 nan 8.250 nan 0.000 0.430 128 G N 0.968 109.805 108.800 0.063 0.000 2.712 128 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 128 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 128 G C -1.251 173.710 174.900 0.101 0.000 1.181 128 G CA -0.948 44.193 45.100 0.068 0.000 0.762 128 G HN 0.435 nan 8.290 nan 0.000 0.641 129 E N -0.270 119.986 120.200 0.094 0.000 2.301 129 E HA 0.559 4.909 4.350 0.000 0.000 0.275 129 E C -0.247 176.425 176.600 0.119 0.000 1.030 129 E CA -0.517 55.958 56.400 0.124 0.000 0.852 129 E CB 1.770 31.527 29.700 0.095 0.000 1.060 129 E HN 0.554 nan 8.360 nan 0.000 0.401 130 L N 3.799 125.130 121.223 0.181 0.000 2.372 130 L HA 0.321 4.661 4.340 0.000 0.000 0.274 130 L C 0.039 177.057 176.870 0.246 0.000 0.988 130 L CA -0.521 54.391 54.840 0.120 0.000 0.833 130 L CB 1.032 43.065 42.059 -0.044 0.000 1.236 130 L HN 0.328 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.687 118.600 0.145 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.381 56.329 0.087 0.000 1.963 133 c CB 0.000 42.463 42.510 -0.079 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568