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 2arm_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 0.000 174.701 174.600 0.168 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 L N 1.726 123.073 121.223 0.206 0.000 2.051 2 L HA -0.007 4.336 4.340 0.005 0.000 0.214 2 L C 2.139 179.160 176.870 0.253 0.000 1.076 2 L CA 1.961 56.982 54.840 0.302 0.000 0.758 2 L CB -0.954 41.256 42.059 0.251 0.000 0.890 2 L HN 0.845 nan 8.230 nan 0.000 0.433 3 L N -1.085 120.230 121.223 0.153 0.000 2.046 3 L HA -0.229 4.114 4.340 0.005 0.000 0.208 3 L C 2.517 179.457 176.870 0.118 0.000 1.077 3 L CA 1.497 56.404 54.840 0.112 0.000 0.747 3 L CB -0.409 41.691 42.059 0.068 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 0.104 0.000 2.077 4 E HA -0.252 4.101 4.350 0.005 0.000 0.193 4 E C 1.981 178.741 176.600 0.266 0.000 0.989 4 E CA 1.182 57.648 56.400 0.111 0.000 0.800 4 E CB -0.124 29.509 29.700 -0.112 0.000 0.746 4 E HN 0.309 nan 8.360 nan 0.000 0.452 5 F N 1.242 121.283 119.950 0.151 0.000 2.126 5 F HA -0.090 4.439 4.527 0.004 0.000 0.299 5 F C 2.101 177.971 175.800 0.115 0.000 1.096 5 F CA 1.740 59.842 58.000 0.171 0.000 1.255 5 F CB -0.856 38.275 39.000 0.217 0.000 0.997 5 F HN -0.040 nan 8.300 nan 0.000 0.479 6 G N -0.045 108.785 108.800 0.050 0.000 2.422 6 G HA2 -0.330 3.633 3.960 0.005 0.000 0.218 6 G HA3 -0.330 3.633 3.960 0.005 0.000 0.218 6 G C 1.800 176.687 174.900 -0.021 0.000 1.146 6 G CA 0.893 45.952 45.100 -0.068 0.000 0.769 6 G HN 0.432 nan 8.290 nan 0.000 0.547 7 K N -0.281 120.155 120.400 0.060 0.000 2.057 7 K HA 0.050 4.373 4.320 0.005 0.000 0.206 7 K C 2.415 179.076 176.600 0.101 0.000 1.050 7 K CA 1.133 57.469 56.287 0.082 0.000 0.935 7 K CB -0.251 32.317 32.500 0.113 0.000 0.715 7 K HN 0.333 nan 8.250 nan 0.000 0.439 8 M N 0.828 120.510 119.600 0.137 0.000 2.117 8 M HA -0.157 4.326 4.480 0.005 0.000 0.262 8 M C 1.851 178.159 176.300 0.013 0.000 1.065 8 M CA 1.533 56.901 55.300 0.114 0.000 1.114 8 M CB -0.079 32.578 32.600 0.095 0.000 1.361 8 M HN 0.193 nan 8.290 nan 0.000 0.408 9 I N 0.206 120.719 120.570 -0.095 0.000 2.179 9 I HA -0.318 3.854 4.170 0.005 0.000 0.242 9 I C 2.326 178.407 176.117 -0.059 0.000 1.088 9 I CA 0.946 62.156 61.300 -0.150 0.000 1.357 9 I CB -0.524 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 0.921 122.126 121.223 -0.030 0.000 2.017 10 L HA -0.216 4.127 4.340 0.005 0.000 0.208 10 L C 2.342 179.221 176.870 0.015 0.000 1.073 10 L CA 1.903 56.742 54.840 -0.001 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 -0.749 119.473 120.200 0.037 0.000 2.085 11 E HA -0.290 4.063 4.350 0.005 0.000 0.194 11 E C 2.078 178.702 176.600 0.040 0.000 0.994 11 E CA 1.519 57.951 56.400 0.052 0.000 0.801 11 E CB -0.030 29.729 29.700 0.098 0.000 0.743 11 E HN 0.521 nan 8.360 nan 0.000 0.453 12 E N -0.442 119.777 120.200 0.031 0.000 2.076 12 E HA -0.104 4.249 4.350 0.005 0.000 0.190 12 E C 2.034 178.646 176.600 0.021 0.000 0.979 12 E CA 1.810 58.225 56.400 0.025 0.000 0.807 12 E CB 0.126 29.835 29.700 0.015 0.000 0.761 12 E HN 0.313 nan 8.360 nan 0.000 0.454 13 T N -3.547 111.016 114.554 0.015 0.000 2.990 13 T HA 0.437 4.790 4.350 0.005 0.000 0.249 13 T C 0.992 175.689 174.700 -0.006 0.000 1.039 13 T CA 0.354 62.463 62.100 0.015 0.000 1.036 13 T CB 0.292 69.182 68.868 0.037 0.000 0.994 13 T HN 0.343 nan 8.240 nan 0.000 0.489 17 L N 2.589 123.790 121.223 -0.038 0.000 2.410 17 L HA 0.107 4.450 4.340 0.005 0.000 0.273 17 L C 1.621 178.499 176.870 0.014 0.000 1.152 17 L CA 0.167 55.000 54.840 -0.012 0.000 0.855 17 L CB 0.937 42.987 42.059 -0.016 0.000 1.129 17 L HN 0.968 nan 8.230 nan 0.000 0.463 18 A N 5.354 128.190 122.820 0.027 0.000 1.883 18 A HA -0.059 4.263 4.320 0.005 0.000 0.217 18 A C 0.985 178.606 177.584 0.063 0.000 1.186 18 A CA 1.171 53.239 52.037 0.052 0.000 0.624 18 A CB -0.414 18.559 19.000 -0.046 0.000 0.822 18 A HN 0.616 nan 8.150 nan 0.000 0.444 19 I N 0.521 121.116 120.570 0.042 0.000 2.312 19 I HA 0.241 4.414 4.170 0.005 0.000 0.290 19 I C -1.743 174.383 176.117 0.016 0.000 1.008 19 I CA -1.598 59.727 61.300 0.042 0.000 1.226 19 I CB 1.970 39.999 38.000 0.048 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 0.787 178.089 177.300 0.003 0.000 1.352 20 P CA 0.052 63.163 63.100 0.019 0.000 0.947 20 P CB 0.749 32.459 31.700 0.017 0.000 1.437 21 S N -0.544 115.108 115.700 -0.080 0.000 2.402 21 S HA -0.050 4.423 4.470 0.005 0.000 0.229 21 S C 0.670 175.034 174.600 -0.393 0.000 1.021 21 S CA 1.076 59.125 58.200 -0.251 0.000 0.974 21 S CB -0.526 62.334 63.200 -0.567 0.000 0.800 21 S HN 0.275 nan 8.310 nan 0.000 0.484 22 Y N -0.021 120.256 120.300 -0.039 0.000 2.626 22 Y HA 0.256 4.808 4.550 0.003 0.000 0.248 22 Y C 1.918 177.843 175.900 0.041 0.000 1.147 22 Y CA -0.299 57.733 58.100 -0.112 0.000 1.219 22 Y CB 0.109 38.310 38.460 -0.432 0.000 1.279 22 Y HN 0.244 nan 8.280 nan 0.000 0.541 23 S N -1.198 114.615 115.700 0.189 0.000 2.503 23 S HA 0.022 4.495 4.470 0.005 0.000 0.217 23 S C 1.126 175.849 174.600 0.206 0.000 0.999 23 S CA 0.577 58.896 58.200 0.197 0.000 0.914 23 S CB -0.136 63.149 63.200 0.142 0.000 0.782 23 S HN 0.207 nan 8.310 nan 0.000 0.520 24 S N -0.545 115.273 115.700 0.197 0.000 3.041 24 S HA 0.332 4.805 4.470 0.005 0.000 0.250 24 S C -0.709 174.016 174.600 0.209 0.000 0.898 24 S CA -0.739 57.567 58.200 0.176 0.000 1.100 24 S CB -0.738 62.518 63.200 0.094 0.000 1.149 24 S HN 0.405 nan 8.310 nan 0.000 0.540 25 Y N 2.903 123.267 120.300 0.107 0.000 2.327 25 Y HA 0.536 5.088 4.550 0.004 0.000 0.336 25 Y C 1.127 177.056 175.900 0.048 0.000 1.035 25 Y CA 1.214 59.349 58.100 0.058 0.000 1.165 25 Y CB 0.434 38.897 38.460 0.005 0.000 1.181 25 Y HN 0.708 nan 8.280 nan 0.000 0.494 26 G N 3.290 111.941 108.800 -0.248 0.000 2.574 26 G HA2 -0.339 3.624 3.960 0.005 0.000 0.282 26 G HA3 -0.339 3.624 3.960 0.005 0.000 0.282 26 G C 0.761 175.651 174.900 -0.017 0.000 1.257 26 G CA 0.074 44.958 45.100 -0.360 0.000 0.956 26 G HN 0.852 nan 8.290 nan 0.000 0.560 27 c N -1.369 117.208 118.600 -0.037 0.000 2.634 27 c HA 0.428 5.001 4.570 0.005 0.000 0.268 27 c C 1.844 175.731 174.090 -0.339 0.000 1.322 27 c CA 1.269 57.522 56.329 -0.126 0.000 1.737 27 c CB -1.039 41.338 42.510 -0.223 0.000 1.976 27 c HN 0.490 nan 8.230 nan 0.000 0.547 28 Y N -1.486 118.937 120.300 0.205 0.000 2.471 28 Y HA 0.270 4.822 4.550 0.004 0.000 0.249 28 Y C 1.143 177.201 175.900 0.263 0.000 1.116 28 Y CA -0.404 57.835 58.100 0.233 0.000 1.240 28 Y CB 0.001 38.617 38.460 0.260 0.000 1.251 28 Y HN 0.110 nan 8.280 nan 0.000 0.527 29 c N 1.458 120.300 118.600 0.402 0.000 2.394 29 c HA 0.565 5.138 4.570 0.005 0.000 0.362 29 c C 1.655 175.966 174.090 0.368 0.000 1.268 29 c CA 0.368 56.938 56.329 0.402 0.000 1.828 29 c CB -0.156 42.607 42.510 0.423 0.000 2.442 29 c HN 0.925 nan 8.230 nan 0.000 0.549 30 G N 2.271 111.298 108.800 0.378 0.000 2.284 30 G HA2 -0.306 3.657 3.960 0.005 0.000 0.247 30 G HA3 -0.306 3.657 3.960 0.005 0.000 0.247 30 G C 0.287 175.501 174.900 0.523 0.000 1.012 30 G CA 0.756 46.092 45.100 0.392 0.000 0.618 30 G HN 0.713 nan 8.290 nan 0.000 0.521 31 W N 0.701 122.099 121.300 0.164 0.000 1.526 31 W HA 0.466 5.128 4.660 0.003 0.000 0.218 31 W C 1.453 178.032 176.519 0.100 0.000 0.797 31 W CA 0.986 58.404 57.345 0.122 0.000 0.997 31 W CB 0.333 29.849 29.460 0.093 0.000 0.926 31 W HN 1.255 nan 8.180 nan 0.000 0.483 32 G N 1.216 110.125 108.800 0.181 0.000 2.668 32 G HA2 0.174 4.136 3.960 0.005 0.000 0.266 32 G HA3 0.174 4.136 3.960 0.005 0.000 0.266 32 G C 0.960 175.841 174.900 -0.033 0.000 1.328 32 G CA 1.414 46.575 45.100 0.102 0.000 0.911 32 G HN 1.403 nan 8.290 nan 0.000 0.567 33 G N -1.547 107.268 108.800 0.024 0.000 3.146 33 G HA2 0.022 3.985 3.960 0.005 0.000 0.242 33 G HA3 0.022 3.985 3.960 0.005 0.000 0.242 33 G C 0.199 175.159 174.900 0.100 0.000 1.853 33 G CA 1.174 46.283 45.100 0.016 0.000 1.465 33 G HN 1.478 nan 8.290 nan 0.000 0.537 34 K N 0.035 120.394 120.400 -0.069 0.000 2.469 34 K HA 0.621 4.944 4.320 0.005 0.000 0.268 34 K C 0.018 176.620 176.600 0.004 0.000 1.027 34 K CA -0.232 56.107 56.287 0.087 0.000 0.893 34 K CB 2.251 34.796 32.500 0.074 0.000 1.460 34 K HN 2.218 nan 8.250 nan 0.000 0.449 35 G N 0.136 109.029 108.800 0.155 0.000 2.612 35 G HA2 -0.159 3.804 3.960 0.005 0.000 0.686 35 G HA3 -0.159 3.804 3.960 0.005 0.000 0.686 35 G C -1.001 174.037 174.900 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 3.528 118.147 114.554 0.109 0.000 2.749 36 T HA 0.557 4.910 4.350 0.005 0.000 0.295 36 T C -1.940 172.793 174.700 0.056 0.000 0.936 36 T CA -0.373 61.751 62.100 0.040 0.000 1.060 36 T CB 1.262 70.120 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 0.739 177.970 177.300 -0.114 0.000 1.187 37 P CA -0.288 62.845 63.100 0.054 0.000 0.766 37 P CB 0.618 32.291 31.700 -0.045 0.000 0.820 38 K N 1.670 121.904 120.400 -0.277 0.000 2.155 38 K HA -0.019 4.304 4.320 0.005 0.000 0.203 38 K C 0.692 177.056 176.600 -0.393 0.000 1.052 38 K CA 1.452 57.411 56.287 -0.546 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 4.858 4.640 0.005 0.000 0.343 39 D C 0.535 176.841 176.300 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 -0.199 122.652 122.820 0.051 0.000 1.908 40 A HA -0.108 4.215 4.320 0.005 0.000 0.218 40 A C 1.963 179.617 177.584 0.115 0.000 1.181 40 A CA 2.752 54.829 52.037 0.067 0.000 0.627 40 A CB -1.365 17.677 19.000 0.070 0.000 0.818 40 A HN 0.618 nan 8.150 nan 0.000 0.445 41 T N -0.316 114.330 114.554 0.154 0.000 2.746 41 T HA -0.152 4.201 4.350 0.005 0.000 0.267 41 T C 1.738 176.585 174.700 0.246 0.000 1.039 41 T CA 1.678 63.900 62.100 0.204 0.000 1.142 41 T CB -0.407 68.467 68.868 0.009 0.000 0.866 41 T HN 0.554 nan 8.240 nan 0.000 0.444 42 D N 0.683 121.225 120.400 0.237 0.000 2.178 42 D HA -0.043 4.600 4.640 0.005 0.000 0.201 42 D C 2.348 178.786 176.300 0.230 0.000 0.980 42 D CA 0.888 55.054 54.000 0.276 0.000 0.842 42 D CB -0.063 40.829 40.800 0.153 0.000 0.948 42 D HN 0.266 nan 8.370 nan 0.000 0.472 43 R N -0.523 120.052 120.500 0.125 0.000 2.115 43 R HA -0.066 4.277 4.340 0.005 0.000 0.230 43 R C 2.565 178.933 176.300 0.112 0.000 1.111 43 R CA 1.030 57.174 56.100 0.074 0.000 0.976 43 R CB -0.489 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 4.397 4.570 0.005 0.000 0.276 44 c C 2.911 177.026 174.090 0.042 0.000 1.236 44 c CA 0.365 56.700 56.329 0.010 0.000 1.735 44 c CB -0.894 41.570 42.510 -0.078 0.000 2.031 44 c HN 0.613 nan 8.230 nan 0.000 0.474 45 c N -0.255 118.476 118.600 0.219 0.000 2.440 45 c HA -0.085 4.488 4.570 0.005 0.000 0.278 45 c C 2.410 176.618 174.090 0.196 0.000 1.295 45 c CA 0.734 57.227 56.329 0.273 0.000 1.738 45 c CB -1.658 41.106 42.510 0.422 0.000 1.987 45 c HN 0.668 nan 8.230 nan 0.000 0.492 46 F N 1.837 121.776 119.950 -0.019 0.000 2.069 46 F HA -0.190 4.340 4.527 0.005 0.000 0.298 46 F C 2.259 177.947 175.800 -0.187 0.000 1.113 46 F CA 2.021 59.837 58.000 -0.308 0.000 1.214 46 F CB -0.498 38.167 39.000 -0.558 0.000 0.978 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 V N 0.316 120.237 119.914 0.012 0.000 2.407 47 V HA -0.331 3.791 4.120 0.005 0.000 0.248 47 V C 2.553 178.540 176.094 -0.177 0.000 1.055 47 V CA 2.287 64.541 62.300 -0.077 0.000 1.049 47 V CB -1.079 30.746 31.823 0.002 0.000 0.662 47 V HN 0.544 nan 8.190 nan 0.000 0.455 48 H N 0.219 119.135 119.070 -0.258 0.000 2.353 48 H HA -0.176 4.383 4.556 0.004 0.000 0.300 48 H C 2.083 177.129 175.328 -0.470 0.000 1.090 48 H CA 1.958 57.769 56.048 -0.394 0.000 1.327 48 H CB 0.077 29.606 29.762 -0.388 0.000 1.383 48 H HN 0.419 nan 8.280 nan 0.000 0.508 49 D N 0.152 120.362 120.400 -0.316 0.000 2.117 49 D HA -0.136 4.507 4.640 0.005 0.000 0.197 49 D C 2.552 178.655 176.300 -0.327 0.000 0.987 49 D CA 1.140 54.959 54.000 -0.303 0.000 0.829 49 D CB -0.777 39.922 40.800 -0.168 0.000 0.961 49 D HN 0.374 nan 8.370 nan 0.000 0.460 50 c N 0.335 118.685 118.600 -0.416 0.000 2.429 50 c HA -0.135 4.437 4.570 0.005 0.000 0.277 50 c C 3.041 176.998 174.090 -0.221 0.000 1.262 50 c CA 0.044 56.172 56.329 -0.335 0.000 1.733 50 c CB -1.008 41.280 42.510 -0.371 0.000 2.010 50 c HN 0.484 nan 8.230 nan 0.000 0.483 51 c N -0.138 118.311 118.600 -0.252 0.000 2.432 51 c HA -0.135 4.438 4.570 0.005 0.000 0.277 51 c C 2.665 176.699 174.090 -0.093 0.000 1.249 51 c CA 1.025 57.238 56.329 -0.193 0.000 1.725 51 c CB -1.475 40.882 42.510 -0.254 0.000 2.028 51 c HN 0.649 nan 8.230 nan 0.000 0.477 52 Y N 1.170 121.262 120.300 -0.346 0.000 2.224 52 Y HA 0.017 4.569 4.550 0.004 0.000 0.289 52 Y C 2.707 178.490 175.900 -0.195 0.000 1.146 52 Y CA 1.322 59.251 58.100 -0.286 0.000 1.182 52 Y CB -1.541 36.727 38.460 -0.321 0.000 0.983 52 Y HN 0.444 nan 8.280 nan 0.000 0.524 53 G N -0.142 108.641 108.800 -0.029 0.000 2.470 53 G HA2 -0.235 3.728 3.960 0.005 0.000 0.220 53 G HA3 -0.235 3.728 3.960 0.005 0.000 0.220 53 G C 1.483 176.346 174.900 -0.063 0.000 1.121 53 G CA 0.675 45.739 45.100 -0.061 0.000 0.766 53 G HN 0.320 nan 8.290 nan 0.000 0.553 54 N N 0.319 118.979 118.700 -0.066 0.000 2.512 54 N HA 0.016 4.759 4.740 0.005 0.000 0.183 54 N C 0.755 176.231 175.510 -0.057 0.000 1.073 54 N CA 0.469 53.483 53.050 -0.061 0.000 0.911 54 N CB 0.098 38.546 38.487 -0.064 0.000 0.964 54 N HN 0.313 nan 8.380 nan 0.000 0.447 55 L N 0.864 122.050 121.223 -0.062 0.000 2.784 55 L HA 0.392 4.734 4.340 0.005 0.000 0.241 55 L C -2.296 174.528 176.870 -0.076 0.000 1.352 55 L CA -1.595 53.201 54.840 -0.073 0.000 0.911 55 L CB 0.833 42.834 42.059 -0.097 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 1.247 178.436 177.300 -0.185 0.000 1.148 68 P CA 1.441 64.268 63.100 -0.456 0.000 0.834 68 P CB 0.508 31.417 31.700 -1.319 0.000 0.783 69 K N -0.604 119.737 120.400 -0.099 0.000 2.097 69 K HA -0.066 4.257 4.320 0.005 0.000 0.205 69 K C 2.156 178.776 176.600 0.033 0.000 1.050 69 K CA 1.903 58.208 56.287 0.029 0.000 0.938 69 K CB -0.268 32.261 32.500 0.048 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 -0.001 0.000 2.539 70 S HA 0.024 4.497 4.470 0.005 0.000 0.226 70 S C 0.462 175.057 174.600 -0.008 0.000 1.054 70 S CA -0.398 57.804 58.200 0.004 0.000 0.910 70 S CB 0.109 63.310 63.200 0.002 0.000 0.818 70 S HN 0.040 nan 8.310 nan 0.000 0.490 71 D N 2.692 123.083 120.400 -0.016 0.000 2.417 71 D HA 0.207 4.850 4.640 0.005 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 -0.005 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 3.030 123.512 120.500 -0.029 0.000 2.349 72 R HA 0.360 4.703 4.340 0.005 0.000 0.299 72 R C -0.519 175.759 176.300 -0.036 0.000 1.027 72 R CA -0.710 55.321 56.100 -0.115 0.000 0.958 72 R CB 0.999 31.244 30.300 -0.092 0.000 1.047 72 R HN 0.467 nan 8.270 nan 0.000 0.468 73 Y N -0.887 119.458 120.300 0.075 0.000 2.630 73 Y HA 0.602 5.158 4.550 0.010 0.000 0.337 73 Y C -0.638 175.335 175.900 0.123 0.000 1.051 73 Y CA -1.525 56.624 58.100 0.083 0.000 1.121 73 Y CB 1.004 39.512 38.460 0.081 0.000 1.299 73 Y HN 0.067 nan 8.280 nan 0.000 0.498 74 K N 1.596 122.205 120.400 0.349 0.000 2.207 74 K HA 0.423 4.746 4.320 0.005 0.000 0.255 74 K C -1.521 175.306 176.600 0.379 0.000 0.941 74 K CA -0.677 55.759 56.287 0.248 0.000 0.825 74 K CB 2.055 34.618 32.500 0.104 0.000 1.119 74 K HN 0.975 nan 8.250 nan 0.000 0.430 75 Y N -1.201 119.205 120.300 0.177 0.000 2.625 75 Y HA 0.602 5.155 4.550 0.004 0.000 0.338 75 Y C -0.814 175.138 175.900 0.087 0.000 1.123 75 Y CA -1.259 56.920 58.100 0.132 0.000 1.046 75 Y CB 1.493 40.050 38.460 0.162 0.000 1.299 75 Y HN 0.527 nan 8.280 nan 0.000 0.464 76 K N 0.980 121.463 120.400 0.139 0.000 2.409 76 K HA 0.702 5.025 4.320 0.005 0.000 0.252 76 K C -1.224 175.462 176.600 0.144 0.000 1.036 76 K CA -1.327 54.980 56.287 0.034 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 0.954 121.504 120.500 0.084 0.000 2.393 77 R HA 0.379 4.722 4.340 0.005 0.000 0.310 77 R C -1.047 175.287 176.300 0.057 0.000 0.968 77 R CA -0.891 55.266 56.100 0.094 0.000 0.867 77 R CB 1.768 32.116 30.300 0.080 0.000 1.124 77 R HN 0.445 nan 8.270 nan 0.000 0.450 78 V N 5.600 125.547 119.914 0.053 0.000 2.275 78 V HA 0.168 4.291 4.120 0.005 0.000 0.272 78 V C 0.455 176.568 176.094 0.031 0.000 1.028 78 V CA -0.718 61.603 62.300 0.036 0.000 0.810 78 V CB 0.238 32.080 31.823 0.032 0.000 1.043 78 V HN 0.835 nan 8.190 nan 0.000 0.453 79 N N 3.467 122.184 118.700 0.027 0.000 1.324 79 N HA -0.221 4.522 4.740 0.005 0.000 0.111 79 N C 1.452 176.982 175.510 0.033 0.000 0.839 79 N CA 1.444 54.509 53.050 0.025 0.000 0.856 79 N CB -0.707 37.791 38.487 0.019 0.000 0.936 79 N HN 0.757 nan 8.380 nan 0.000 0.657 80 G N -0.086 108.732 108.800 0.030 0.000 2.625 80 G HA2 0.237 4.200 3.960 0.005 0.000 0.214 80 G HA3 0.237 4.200 3.960 0.005 0.000 0.214 80 G C 0.525 175.451 174.900 0.043 0.000 1.132 80 G CA 1.160 46.282 45.100 0.037 0.000 0.782 80 G HN 0.839 nan 8.290 nan 0.000 0.538 81 A N 0.076 122.919 122.820 0.040 0.000 2.401 81 A HA 0.584 4.907 4.320 0.005 0.000 0.259 81 A C 0.057 177.679 177.584 0.063 0.000 1.103 81 A CA -0.432 51.628 52.037 0.038 0.000 0.789 81 A CB 0.358 19.374 19.000 0.026 0.000 1.035 81 A HN 0.228 nan 8.150 nan 0.000 0.491 82 I N 2.389 122.991 120.570 0.054 0.000 2.416 82 I HA 0.242 4.415 4.170 0.005 0.000 0.288 82 I C -0.567 175.591 176.117 0.069 0.000 1.051 82 I CA -0.100 61.251 61.300 0.086 0.000 1.375 82 I CB 1.316 39.308 38.000 -0.012 0.000 1.407 82 I HN 0.264 nan 8.210 nan 0.000 0.516 83 V N 6.356 126.345 119.914 0.125 0.000 2.349 83 V HA 0.195 4.318 4.120 0.005 0.000 0.284 83 V C -0.123 176.047 176.094 0.127 0.000 1.014 83 V CA -0.714 61.639 62.300 0.088 0.000 0.826 83 V CB 1.295 33.160 31.823 0.071 0.000 1.009 83 V HN 0.824 nan 8.190 nan 0.000 0.431 84 c N 4.679 123.321 118.600 0.069 0.000 2.648 84 c HA 0.263 4.836 4.570 0.005 0.000 0.419 84 c C 0.897 175.034 174.090 0.078 0.000 1.352 84 c CA -0.359 56.014 56.329 0.075 0.000 1.816 84 c CB -0.839 41.648 42.510 -0.038 0.000 2.598 84 c HN 0.808 nan 8.230 nan 0.000 0.598 85 E N 1.454 121.722 120.200 0.114 0.000 2.248 85 E HA 0.291 4.644 4.350 0.005 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 1.264 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 -0.896 113.674 114.554 0.028 0.000 2.766 89 T HA 0.423 4.776 4.350 0.005 0.000 0.295 89 T C 1.987 176.690 174.700 0.006 0.000 1.024 89 T CA 1.108 63.216 62.100 0.013 0.000 1.018 89 T CB 1.214 70.088 68.868 0.010 0.000 1.002 89 T HN 1.561 nan 8.240 nan 0.000 0.532 90 S N -0.146 115.551 115.700 -0.005 0.000 2.370 90 S HA -0.166 4.307 4.470 0.005 0.000 0.226 90 S C 2.213 176.800 174.600 -0.022 0.000 1.033 90 S CA 1.157 59.348 58.200 -0.014 0.000 1.011 90 S CB -1.456 61.733 63.200 -0.018 0.000 0.852 90 S HN 0.812 nan 8.310 nan 0.000 0.457 91 c N 2.026 120.614 118.600 -0.022 0.000 2.413 91 c HA -0.038 4.535 4.570 0.005 0.000 0.276 91 c C 2.911 176.989 174.090 -0.020 0.000 1.248 91 c CA 1.154 57.463 56.329 -0.033 0.000 1.742 91 c CB -1.417 41.073 42.510 -0.035 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 0.016 0.000 2.077 92 E HA -0.173 4.180 4.350 0.005 0.000 0.193 92 E C 1.883 178.493 176.600 0.016 0.000 0.989 92 E CA 1.176 57.620 56.400 0.073 0.000 0.800 92 E CB -0.193 29.574 29.700 0.112 0.000 0.746 92 E HN 0.603 nan 8.360 nan 0.000 0.452 93 N N 0.849 119.543 118.700 -0.010 0.000 2.069 93 N HA -0.154 4.589 4.740 0.005 0.000 0.191 93 N C 1.729 177.179 175.510 -0.099 0.000 1.031 93 N CA 1.179 54.199 53.050 -0.049 0.000 0.852 93 N CB -0.244 38.225 38.487 -0.029 0.000 1.018 93 N HN 0.145 nan 8.380 nan 0.000 0.423 94 R N 0.382 120.832 120.500 -0.082 0.000 2.073 94 R HA 0.130 4.473 4.340 0.005 0.000 0.229 94 R C 2.325 178.554 176.300 -0.120 0.000 1.120 94 R CA 0.664 56.709 56.100 -0.093 0.000 0.967 94 R CB -0.290 29.967 30.300 -0.073 0.000 0.862 94 R HN 0.217 nan 8.270 nan 0.000 0.436 95 I N 0.202 120.698 120.570 -0.123 0.000 2.179 95 I HA -0.375 3.798 4.170 0.005 0.000 0.242 95 I C 2.735 178.681 176.117 -0.286 0.000 1.088 95 I CA 1.042 62.266 61.300 -0.126 0.000 1.357 95 I CB -0.392 37.572 38.000 -0.060 0.000 1.051 95 I HN 0.328 nan 8.210 nan 0.000 0.409 96 c N 1.232 119.495 118.600 -0.562 0.000 2.413 96 c HA -0.166 4.407 4.570 0.005 0.000 0.276 96 c C 2.839 176.644 174.090 -0.476 0.000 1.248 96 c CA 1.214 56.953 56.329 -0.984 0.000 1.742 96 c CB -0.966 41.023 42.510 -0.869 0.000 2.017 96 c HN 0.448 nan 8.230 nan 0.000 0.481 97 E N -0.173 119.857 120.200 -0.283 0.000 2.110 97 E HA -0.160 4.193 4.350 0.005 0.000 0.193 97 E C 2.284 178.784 176.600 -0.167 0.000 0.988 97 E CA 1.491 57.778 56.400 -0.188 0.000 0.804 97 E CB -0.714 28.907 29.700 -0.131 0.000 0.745 97 E HN 0.766 nan 8.360 nan 0.000 0.458 98 c N 1.276 119.782 118.600 -0.155 0.000 2.432 98 c HA -0.125 4.448 4.570 0.005 0.000 0.277 98 c C 2.292 176.308 174.090 -0.123 0.000 1.249 98 c CA 0.686 56.931 56.329 -0.140 0.000 1.725 98 c CB -0.743 41.694 42.510 -0.121 0.000 2.028 98 c HN 0.390 nan 8.230 nan 0.000 0.477 99 D N 0.523 120.823 120.400 -0.166 0.000 2.117 99 D HA -0.119 4.524 4.640 0.005 0.000 0.198 99 D C 2.145 178.390 176.300 -0.092 0.000 0.982 99 D CA 1.036 54.908 54.000 -0.214 0.000 0.828 99 D CB -0.497 40.228 40.800 -0.124 0.000 0.967 99 D HN 0.526 nan 8.370 nan 0.000 0.464 100 K N 0.793 121.093 120.400 -0.166 0.000 2.044 100 K HA -0.174 4.149 4.320 0.005 0.000 0.210 100 K C 1.995 178.518 176.600 -0.127 0.000 1.049 100 K CA 1.589 57.783 56.287 -0.155 0.000 0.927 100 K CB -0.120 32.273 32.500 -0.178 0.000 0.713 100 K HN 0.043 nan 8.250 nan 0.000 0.443 101 A N 0.990 123.730 122.820 -0.133 0.000 1.877 101 A HA -0.107 4.216 4.320 0.005 0.000 0.216 101 A C 2.371 179.837 177.584 -0.196 0.000 1.186 101 A CA 1.982 53.938 52.037 -0.136 0.000 0.620 101 A CB -0.908 18.019 19.000 -0.121 0.000 0.822 101 A HN 0.537 nan 8.150 nan 0.000 0.443 102 A N -0.225 122.452 122.820 -0.238 0.000 1.902 102 A HA 0.166 4.489 4.320 0.005 0.000 0.217 102 A C 2.504 179.683 177.584 -0.675 0.000 1.181 102 A CA 2.102 53.838 52.037 -0.502 0.000 0.623 102 A CB -0.996 17.692 19.000 -0.520 0.000 0.818 102 A HN 1.056 nan 8.150 nan 0.000 0.443 103 A N -0.066 122.588 122.820 -0.275 0.000 1.902 103 A HA -0.074 4.249 4.320 0.005 0.000 0.217 103 A C 2.121 179.630 177.584 -0.125 0.000 1.181 103 A CA 1.504 53.447 52.037 -0.157 0.000 0.623 103 A CB -0.599 18.381 19.000 -0.034 0.000 0.818 103 A HN 0.492 nan 8.150 nan 0.000 0.443 104 I N -0.931 119.566 120.570 -0.122 0.000 2.226 104 I HA -0.308 3.865 4.170 0.005 0.000 0.245 104 I C 2.703 178.772 176.117 -0.079 0.000 1.100 104 I CA 1.284 62.538 61.300 -0.077 0.000 1.374 104 I CB -0.418 37.539 38.000 -0.072 0.000 1.057 104 I HN 0.559 nan 8.210 nan 0.000 0.413 105 c N 0.867 119.371 118.600 -0.159 0.000 2.429 105 c HA -0.216 4.357 4.570 0.005 0.000 0.277 105 c C 2.810 176.887 174.090 -0.022 0.000 1.262 105 c CA 0.704 56.955 56.329 -0.130 0.000 1.733 105 c CB -1.084 41.296 42.510 -0.217 0.000 2.010 105 c HN 0.422 nan 8.230 nan 0.000 0.483 106 F N 1.389 121.282 119.950 -0.095 0.000 2.134 106 F HA -0.030 4.499 4.527 0.004 0.000 0.299 106 F C 2.530 178.311 175.800 -0.033 0.000 1.097 106 F CA 1.880 59.812 58.000 -0.112 0.000 1.264 106 F CB -1.324 37.447 39.000 -0.381 0.000 1.001 106 F HN 0.186 nan 8.300 nan 0.000 0.479 107 R N 0.830 121.413 120.500 0.138 0.000 2.081 107 R HA -0.195 4.147 4.340 0.005 0.000 0.235 107 R C 2.106 178.450 176.300 0.072 0.000 1.131 107 R CA 1.710 57.859 56.100 0.082 0.000 0.960 107 R CB -0.829 29.495 30.300 0.041 0.000 0.856 107 R HN 0.392 nan 8.270 nan 0.000 0.436 108 Q N -0.545 119.291 119.800 0.059 0.000 2.364 108 Q HA -0.017 4.326 4.340 0.005 0.000 0.207 108 Q C 0.302 176.345 176.000 0.071 0.000 0.970 108 Q CA 1.307 57.139 55.803 0.048 0.000 0.888 108 Q CB 0.212 28.965 28.738 0.026 0.000 0.951 108 Q HN 0.360 nan 8.270 nan 0.000 0.469 109 N N -0.511 118.255 118.700 0.110 0.000 2.235 109 N HA 0.106 4.849 4.740 0.005 0.000 0.231 109 N C 0.742 176.354 175.510 0.170 0.000 1.177 109 N CA 0.001 53.131 53.050 0.133 0.000 0.874 109 N CB 0.570 39.146 38.487 0.148 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 0.149 0.000 2.187 110 L HA -0.192 4.151 4.340 0.005 0.000 0.213 110 L C 1.990 178.941 176.870 0.135 0.000 1.100 110 L CA 1.299 56.223 54.840 0.140 0.000 0.765 110 L CB -0.454 41.648 42.059 0.071 0.000 0.904 110 L HN 0.363 nan 8.230 nan 0.000 0.437 111 N N -1.094 117.670 118.700 0.106 0.000 2.443 111 N HA -0.178 4.565 4.740 0.005 0.000 0.184 111 N C 1.222 176.797 175.510 0.107 0.000 1.037 111 N CA 1.408 54.511 53.050 0.089 0.000 0.896 111 N CB -0.149 38.377 38.487 0.065 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 4.409 4.350 0.005 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 2.920 123.285 120.300 0.109 0.000 2.810 113 Y HA 0.366 4.919 4.550 0.005 0.000 0.332 113 Y C 0.245 176.246 175.900 0.169 0.000 1.243 113 Y CA 0.216 58.396 58.100 0.132 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 5.700 121.365 115.700 -0.059 0.000 2.605 114 S HA 0.308 4.781 4.470 0.005 0.000 0.308 114 S C 0.469 174.957 174.600 -0.187 0.000 1.113 114 S CA -0.903 57.266 58.200 -0.050 0.000 1.049 114 S CB 1.035 64.163 63.200 -0.121 0.000 1.001 114 S HN 0.868 nan 8.310 nan 0.000 0.480 115 K N 2.887 123.276 120.400 -0.019 0.000 2.281 115 K HA -0.120 4.203 4.320 0.005 0.000 0.203 115 K C 1.956 178.466 176.600 -0.150 0.000 1.046 115 K CA 1.301 57.589 56.287 0.002 0.000 0.938 115 K CB -0.055 32.483 32.500 0.064 0.000 0.737 115 K HN 0.716 nan 8.250 nan 0.000 0.458 116 K N -0.092 120.137 120.400 -0.285 0.000 2.360 116 K HA -0.172 4.151 4.320 0.005 0.000 0.201 116 K C 0.759 177.116 176.600 -0.405 0.000 1.046 116 K CA 1.371 57.445 56.287 -0.355 0.000 0.940 116 K CB -0.130 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 1.151 121.211 120.300 -0.399 0.000 2.466 117 Y HA 0.299 4.851 4.550 0.004 0.000 0.272 117 Y C 0.724 176.300 175.900 -0.539 0.000 1.169 117 Y CA -0.425 57.277 58.100 -0.663 0.000 1.285 117 Y CB -0.128 37.522 38.460 -1.350 0.000 1.078 117 Y HN -0.042 nan 8.280 nan 0.000 0.523 118 M N 0.409 119.907 119.600 -0.169 0.000 2.238 118 M HA 0.110 4.593 4.480 0.005 0.000 0.347 118 M C 0.514 176.836 176.300 0.037 0.000 1.173 118 M CA 0.228 55.522 55.300 -0.009 0.000 1.147 118 M CB 0.497 33.125 32.600 0.047 0.000 1.547 118 M HN 0.156 nan 8.290 nan 0.000 0.455 119 L N 1.684 122.946 121.223 0.065 0.000 3.717 119 L HA -0.273 4.070 4.340 0.005 0.000 0.414 119 L C -0.554 176.364 176.870 0.079 0.000 1.228 119 L CA -0.022 54.850 54.840 0.054 0.000 0.918 119 L CB -2.159 39.912 42.059 0.021 0.000 1.865 119 L HN 0.625 nan 8.230 nan 0.000 0.922 120 Y N 3.784 124.065 120.300 -0.031 0.000 2.632 120 Y HA 0.238 4.791 4.550 0.004 0.000 0.329 120 Y C -1.082 174.812 175.900 -0.010 0.000 1.174 120 Y CA -1.932 56.151 58.100 -0.029 0.000 1.469 120 Y CB 0.585 39.016 38.460 -0.048 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 -0.195 0.000 1.230 121 P CA -0.210 62.777 63.100 -0.188 0.000 0.776 121 P CB 0.992 32.666 31.700 -0.043 0.000 0.888 125 L N 1.451 122.146 121.223 -0.879 0.000 2.627 125 L HA 0.235 4.578 4.340 0.005 0.000 0.233 125 L C -0.233 176.543 176.870 -0.158 0.000 1.144 125 L CA 0.250 54.699 54.840 -0.653 0.000 0.892 125 L CB -0.103 41.471 42.059 -0.807 0.000 1.039 125 L HN 0.324 nan 8.230 nan 0.000 0.442 126 c N 1.188 119.735 118.600 -0.088 0.000 2.317 126 c HA 0.413 4.986 4.570 0.005 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 -0.353 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 5.201 4.320 0.005 0.000 0.249 127 K C -0.055 176.577 176.600 0.054 0.000 0.942 127 K CA -0.264 56.046 56.287 0.039 0.000 0.806 127 K CB 1.786 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 0.968 109.806 108.800 0.063 0.000 2.712 128 G HA2 -0.115 3.848 3.960 0.005 0.000 0.686 128 G HA3 -0.115 3.848 3.960 0.005 0.000 0.686 128 G C -1.251 173.710 174.900 0.102 0.000 1.181 128 G CA -0.948 44.194 45.100 0.069 0.000 0.762 128 G HN 0.435 nan 8.290 nan 0.000 0.641 129 E N -0.268 119.988 120.200 0.094 0.000 2.301 129 E HA 0.559 4.912 4.350 0.005 0.000 0.275 129 E C -0.248 176.424 176.600 0.120 0.000 1.030 129 E CA -0.518 55.957 56.400 0.125 0.000 0.852 129 E CB 1.770 31.527 29.700 0.095 0.000 1.060 129 E HN 0.553 nan 8.360 nan 0.000 0.401 130 L N 3.803 125.135 121.223 0.181 0.000 2.372 130 L HA 0.321 4.664 4.340 0.005 0.000 0.274 130 L C 0.040 177.058 176.870 0.246 0.000 0.988 130 L CA -0.521 54.391 54.840 0.121 0.000 0.833 130 L CB 1.031 43.063 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 4.573 4.570 0.005 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