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 2z0r_1_E DATA FIRST_RESID 4 DATA SEQUENCE DLSGTWYVLE GDPGEHLVVE ALGERLSGIW TSRELAEAFL AHHPHLGXRV DATA SEQUENCE SALESRALKE AYLRALGXLQ VEAVXVDYRP GTHRAQVARV KDLLEEVR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.357 176.300 0.095 0.000 2.045 4 D CA 0.000 54.034 54.000 0.057 0.000 0.868 4 D CB 0.000 40.820 40.800 0.034 0.000 0.688 5 L N 1.314 122.599 121.223 0.104 0.000 2.610 5 L HA 0.122 4.462 4.340 0.000 0.000 0.232 5 L C 1.961 179.039 176.870 0.346 0.000 1.149 5 L CA 0.467 55.442 54.840 0.224 0.000 0.872 5 L CB -0.335 41.824 42.059 0.168 0.000 0.992 5 L HN 0.180 nan 8.230 nan 0.000 0.447 6 S N -0.090 115.723 115.700 0.188 0.000 2.371 6 S HA -0.014 4.456 4.470 0.000 0.000 0.224 6 S C 1.429 176.087 174.600 0.096 0.000 1.029 6 S CA 0.827 59.099 58.200 0.121 0.000 0.978 6 S CB -0.192 63.052 63.200 0.073 0.000 0.833 6 S HN 0.567 nan 8.310 nan 0.000 0.466 7 G N 1.057 109.937 108.800 0.134 0.000 2.489 7 G HA2 0.334 4.294 3.960 0.000 0.000 0.271 7 G HA3 0.334 4.294 3.960 0.000 0.000 0.271 7 G C -0.214 174.742 174.900 0.094 0.000 1.427 7 G CA -0.465 44.697 45.100 0.103 0.000 1.057 7 G HN 0.244 nan 8.290 nan 0.000 0.532 8 T N 0.538 115.125 114.554 0.054 0.000 2.930 8 T HA 0.165 4.515 4.350 0.000 0.000 0.306 8 T C -0.720 173.976 174.700 -0.007 0.000 1.045 8 T CA 0.465 62.505 62.100 -0.100 0.000 1.134 8 T CB 0.296 69.043 68.868 -0.201 0.000 0.961 8 T HN 0.272 nan 8.240 nan 0.000 0.545 9 W N 2.232 123.277 121.300 -0.425 0.000 2.512 9 W HA 0.494 5.154 4.660 0.000 0.000 0.335 9 W C -0.825 175.314 176.519 -0.633 0.000 1.088 9 W CA -1.327 55.799 57.345 -0.365 0.000 1.236 9 W CB 0.261 29.550 29.460 -0.283 0.000 1.307 9 W HN 0.556 nan 8.180 nan 0.000 0.567 10 Y N 1.944 122.379 120.300 0.225 0.000 2.326 10 Y HA 0.458 5.008 4.550 0.000 0.000 0.331 10 Y C 0.409 176.456 175.900 0.245 0.000 0.962 10 Y CA -1.079 57.136 58.100 0.192 0.000 1.167 10 Y CB 1.084 39.661 38.460 0.196 0.000 1.148 10 Y HN 0.198 nan 8.280 nan 0.000 0.463 11 V N 0.628 120.675 119.914 0.222 0.000 3.181 11 V HA 0.722 4.842 4.120 0.000 0.000 0.314 11 V C -1.155 175.123 176.094 0.306 0.000 1.173 11 V CA -1.223 61.211 62.300 0.223 0.000 1.052 11 V CB 1.980 33.675 31.823 -0.213 0.000 1.123 11 V HN 0.410 nan 8.190 nan 0.000 0.454 12 L N 1.294 122.753 121.223 0.393 0.000 2.334 12 L HA 0.796 5.136 4.340 0.000 0.000 0.272 12 L C -0.170 176.947 176.870 0.411 0.000 1.020 12 L CA 0.077 55.132 54.840 0.358 0.000 0.812 12 L CB 1.272 43.555 42.059 0.373 0.000 1.264 12 L HN 1.046 nan 8.230 nan 0.000 0.439 13 E N -0.371 119.987 120.200 0.263 0.000 2.347 13 E HA 0.549 4.899 4.350 0.000 0.000 0.285 13 E C -0.705 175.946 176.600 0.085 0.000 0.925 13 E CA -0.171 56.329 56.400 0.168 0.000 0.779 13 E CB 1.479 31.303 29.700 0.208 0.000 1.233 13 E HN 0.634 nan 8.360 nan 0.000 0.414 14 G N 2.925 111.739 108.800 0.024 0.000 2.727 14 G HA2 0.169 4.129 3.960 0.000 0.000 0.212 14 G HA3 0.169 4.129 3.960 0.000 0.000 0.212 14 G C -0.264 174.635 174.900 -0.002 0.000 2.076 14 G CA -0.165 44.950 45.100 0.026 0.000 0.744 14 G HN 0.550 nan 8.290 nan 0.000 0.775 15 D N 2.018 122.407 120.400 -0.019 0.000 2.368 15 D HA 0.327 4.967 4.640 0.000 0.000 0.240 15 D C -2.277 173.989 176.300 -0.056 0.000 1.169 15 D CA -0.924 53.061 54.000 -0.024 0.000 0.906 15 D CB 0.443 41.230 40.800 -0.023 0.000 1.187 15 D HN -0.060 nan 8.370 nan 0.000 0.435 16 P HA 0.149 nan 4.420 nan 0.000 0.267 16 P C 0.803 178.056 177.300 -0.078 0.000 1.209 16 P CA 0.527 63.608 63.100 -0.032 0.000 0.763 16 P CB 0.613 32.315 31.700 0.004 0.000 0.816 17 G N 2.175 110.882 108.800 -0.154 0.000 2.199 17 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 17 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 17 G C 0.176 174.852 174.900 -0.374 0.000 0.982 17 G CA -0.253 44.744 45.100 -0.172 0.000 0.632 17 G HN 0.598 nan 8.290 nan 0.000 0.529 18 E N 0.919 120.874 120.200 -0.408 0.000 2.014 18 E HA 0.372 4.722 4.350 0.000 0.000 0.275 18 E C 0.122 176.515 176.600 -0.345 0.000 0.997 18 E CA -0.685 55.558 56.400 -0.262 0.000 0.804 18 E CB 0.071 29.706 29.700 -0.109 0.000 1.090 18 E HN 0.496 nan 8.360 nan 0.000 0.401 19 H N 4.495 123.627 119.070 0.102 0.000 2.469 19 H HA 0.120 4.676 4.556 0.000 0.000 0.286 19 H C -0.159 175.266 175.328 0.162 0.000 1.106 19 H CA -0.542 55.611 56.048 0.174 0.000 1.055 19 H CB 0.091 30.002 29.762 0.249 0.000 1.618 19 H HN 0.476 nan 8.280 nan 0.000 0.559 20 L N 1.140 122.469 121.223 0.176 0.000 3.162 20 L HA -0.221 4.119 4.340 0.000 0.000 0.673 20 L C -1.344 175.598 176.870 0.120 0.000 1.045 20 L CA 0.129 55.063 54.840 0.157 0.000 1.297 20 L CB -0.892 41.299 42.059 0.220 0.000 1.732 20 L HN -0.021 nan 8.230 nan 0.000 0.855 21 V N 5.660 125.619 119.914 0.076 0.000 2.394 21 V HA 0.602 4.722 4.120 0.000 0.000 0.282 21 V C 0.240 176.350 176.094 0.025 0.000 1.031 21 V CA -0.418 61.905 62.300 0.038 0.000 0.881 21 V CB 1.799 33.636 31.823 0.023 0.000 0.982 21 V HN 0.404 nan 8.190 nan 0.000 0.451 22 V N 4.502 124.416 119.914 0.000 0.000 2.398 22 V HA 0.421 4.541 4.120 0.000 0.000 0.286 22 V C 0.073 176.158 176.094 -0.016 0.000 1.026 22 V CA -0.502 61.795 62.300 -0.006 0.000 0.868 22 V CB 1.625 33.428 31.823 -0.033 0.000 0.982 22 V HN 0.957 nan 8.190 nan 0.000 0.443 23 E N 3.641 123.837 120.200 -0.006 0.000 2.255 23 E HA 0.657 5.007 4.350 0.000 0.000 0.245 23 E C -0.684 175.912 176.600 -0.007 0.000 0.909 23 E CA -0.455 55.940 56.400 -0.009 0.000 0.747 23 E CB 1.156 30.854 29.700 -0.003 0.000 1.215 23 E HN 0.843 nan 8.360 nan 0.000 0.424 24 A N 4.435 127.248 122.820 -0.013 0.000 2.318 24 A HA 0.705 5.025 4.320 0.000 0.000 0.317 24 A C -0.284 177.295 177.584 -0.010 0.000 1.159 24 A CA -0.470 51.562 52.037 -0.009 0.000 0.799 24 A CB 0.699 19.691 19.000 -0.013 0.000 1.194 24 A HN 0.895 nan 8.150 nan 0.000 0.479 25 L N 1.911 123.131 121.223 -0.005 0.000 7.421 25 L HA -0.146 4.194 4.340 0.000 0.000 0.182 25 L C 0.591 177.458 176.870 -0.006 0.000 1.126 25 L CA 1.564 56.401 54.840 -0.005 0.000 1.278 25 L CB -0.502 41.553 42.059 -0.007 0.000 2.715 25 L HN 1.361 nan 8.230 nan 0.000 1.127 26 G N 0.810 109.606 108.800 -0.007 0.000 3.639 26 G HA2 0.410 4.370 3.960 0.000 0.000 0.279 26 G HA3 0.410 4.370 3.960 0.000 0.000 0.279 26 G C -0.153 174.739 174.900 -0.012 0.000 1.312 26 G CA 0.742 45.837 45.100 -0.008 0.000 1.355 26 G HN 0.759 nan 8.290 nan 0.000 0.595 27 E N 0.457 120.648 120.200 -0.015 0.000 2.281 27 E HA 0.359 4.710 4.350 0.000 0.000 0.266 27 E C -0.428 176.157 176.600 -0.026 0.000 0.893 27 E CA -0.801 55.586 56.400 -0.021 0.000 0.798 27 E CB 1.464 31.150 29.700 -0.024 0.000 1.245 27 E HN 0.169 nan 8.360 nan 0.000 0.410 28 R N 4.058 124.542 120.500 -0.027 0.000 2.229 28 R HA 0.509 4.849 4.340 0.000 0.000 0.328 28 R C -0.501 175.774 176.300 -0.042 0.000 1.009 28 R CA -0.247 55.836 56.100 -0.029 0.000 0.864 28 R CB 0.844 31.130 30.300 -0.022 0.000 1.085 28 R HN 0.382 nan 8.270 nan 0.000 0.453 29 L N 0.763 121.955 121.223 -0.051 0.000 2.371 29 L HA 0.582 4.922 4.340 0.000 0.000 0.262 29 L C -0.123 176.702 176.870 -0.075 0.000 1.006 29 L CA -0.762 54.033 54.840 -0.075 0.000 0.818 29 L CB 2.227 44.226 42.059 -0.100 0.000 1.354 29 L HN 0.548 nan 8.230 nan 0.000 0.415 30 S N -0.279 115.367 115.700 -0.090 0.000 2.810 30 S HA 0.920 5.390 4.470 0.000 0.000 0.315 30 S C -0.759 173.734 174.600 -0.180 0.000 1.138 30 S CA -0.255 57.906 58.200 -0.065 0.000 0.889 30 S CB 2.113 65.323 63.200 0.017 0.000 1.236 30 S HN 0.806 nan 8.310 nan 0.000 0.548 31 G N 0.821 109.489 108.800 -0.220 0.000 2.638 31 G HA2 0.676 4.636 3.960 0.000 0.000 0.302 31 G HA3 0.676 4.636 3.960 0.000 0.000 0.302 31 G C -1.181 173.308 174.900 -0.684 0.000 1.365 31 G CA -0.755 43.974 45.100 -0.618 0.000 0.987 31 G HN 0.945 nan 8.290 nan 0.000 0.495 32 I N -2.112 117.939 120.570 -0.865 0.000 2.785 32 I HA 0.770 4.940 4.170 0.000 0.000 0.302 32 I C -1.162 174.507 176.117 -0.748 0.000 1.069 32 I CA -1.383 59.545 61.300 -0.618 0.000 1.045 32 I CB 2.692 40.291 38.000 -0.668 0.000 1.236 32 I HN 0.398 nan 8.210 nan 0.000 0.429 33 W N 2.522 123.758 121.300 -0.107 0.000 2.864 33 W HA 0.341 5.001 4.660 0.000 0.000 0.343 33 W C 0.338 176.936 176.519 0.132 0.000 1.109 33 W CA -0.619 56.722 57.345 -0.007 0.000 1.192 33 W CB 2.427 31.914 29.460 0.044 0.000 1.426 33 W HN 0.695 nan 8.180 nan 0.000 0.529 34 T N -2.012 112.731 114.554 0.315 0.000 3.069 34 T HA 0.116 4.466 4.350 0.000 0.000 0.252 34 T C 0.363 175.280 174.700 0.363 0.000 1.053 34 T CA -0.025 62.274 62.100 0.332 0.000 0.964 34 T CB 0.008 68.968 68.868 0.154 0.000 1.005 34 T HN 0.274 nan 8.240 nan 0.000 0.532 35 S N -0.119 115.667 115.700 0.144 0.000 2.541 35 S HA 0.528 4.998 4.470 0.000 0.000 0.271 35 S C 0.496 174.591 174.600 -0.843 0.000 1.133 35 S CA -1.131 56.872 58.200 -0.328 0.000 0.876 35 S CB 2.608 65.737 63.200 -0.118 0.000 1.105 35 S HN 0.152 nan 8.310 nan 0.000 0.470 36 R N 1.154 120.913 120.500 -1.235 0.000 2.092 36 R HA -0.096 4.244 4.340 0.000 0.000 0.231 36 R C 1.696 177.774 176.300 -0.371 0.000 1.119 36 R CA 1.978 57.573 56.100 -0.841 0.000 0.970 36 R CB -0.322 29.675 30.300 -0.505 0.000 0.864 36 R HN 0.854 nan 8.270 nan 0.000 0.440 37 E N 1.081 121.119 120.200 -0.270 0.000 2.077 37 E HA -0.257 4.093 4.350 0.000 0.000 0.193 37 E C 2.160 178.669 176.600 -0.151 0.000 0.989 37 E CA 0.924 57.227 56.400 -0.160 0.000 0.800 37 E CB -0.716 28.922 29.700 -0.104 0.000 0.746 37 E HN 0.424 nan 8.360 nan 0.000 0.452 38 L N 0.641 121.776 121.223 -0.147 0.000 2.017 38 L HA -0.125 4.215 4.340 0.000 0.000 0.208 38 L C 2.556 179.178 176.870 -0.415 0.000 1.073 38 L CA 1.431 56.197 54.840 -0.123 0.000 0.745 38 L CB -0.435 41.671 42.059 0.079 0.000 0.894 38 L HN 0.171 nan 8.230 nan 0.000 0.432 39 A N -0.556 121.895 122.820 -0.614 0.000 1.933 39 A HA -0.237 4.083 4.320 0.000 0.000 0.218 39 A C 2.037 179.338 177.584 -0.472 0.000 1.175 39 A CA 1.642 53.078 52.037 -1.001 0.000 0.628 39 A CB -0.438 18.269 19.000 -0.489 0.000 0.814 39 A HN 0.517 nan 8.150 nan 0.000 0.444 40 E N -0.421 119.623 120.200 -0.260 0.000 2.106 40 E HA -0.071 4.279 4.350 0.000 0.000 0.192 40 E C 2.296 178.844 176.600 -0.086 0.000 0.984 40 E CA 0.776 57.093 56.400 -0.137 0.000 0.806 40 E CB -0.226 29.411 29.700 -0.105 0.000 0.750 40 E HN 0.628 nan 8.360 nan 0.000 0.458 41 A N 0.961 123.738 122.820 -0.072 0.000 1.898 41 A HA -0.176 4.144 4.320 0.000 0.000 0.216 41 A C 1.939 179.602 177.584 0.131 0.000 1.181 41 A CA 0.951 53.010 52.037 0.037 0.000 0.620 41 A CB -0.649 18.367 19.000 0.027 0.000 0.819 41 A HN 0.341 nan 8.150 nan 0.000 0.442 42 F N 0.251 120.139 119.950 -0.103 0.000 2.102 42 F HA -0.132 4.395 4.527 0.000 0.000 0.298 42 F C 1.825 177.706 175.800 0.134 0.000 1.105 42 F CA 1.778 59.792 58.000 0.023 0.000 1.239 42 F CB -0.332 38.530 39.000 -0.229 0.000 0.991 42 F HN 0.194 nan 8.300 nan 0.000 0.474 43 L N 0.864 122.057 121.223 -0.051 0.000 2.083 43 L HA -0.020 4.320 4.340 0.000 0.000 0.209 43 L C 2.387 179.179 176.870 -0.130 0.000 1.083 43 L CA 1.917 56.699 54.840 -0.098 0.000 0.752 43 L CB -1.183 40.856 42.059 -0.034 0.000 0.899 43 L HN 0.174 nan 8.230 nan 0.000 0.433 44 A N -1.648 121.105 122.820 -0.112 0.000 2.070 44 A HA -0.213 4.107 4.320 0.000 0.000 0.220 44 A C 1.561 178.908 177.584 -0.394 0.000 1.159 44 A CA 1.724 53.632 52.037 -0.215 0.000 0.656 44 A CB -0.898 17.985 19.000 -0.195 0.000 0.800 44 A HN 0.705 nan 8.150 nan 0.000 0.453 45 H N -2.278 116.662 119.070 -0.217 0.000 2.542 45 H HA 0.264 4.820 4.556 0.000 0.000 0.283 45 H C -0.643 174.240 175.328 -0.742 0.000 1.059 45 H CA 0.143 55.975 56.048 -0.361 0.000 1.162 45 H CB 0.228 29.823 29.762 -0.278 0.000 1.539 45 H HN 0.636 nan 8.280 nan 0.000 0.543 46 H N -0.261 118.605 119.070 -0.340 0.000 2.597 46 H HA 0.179 4.735 4.556 0.000 0.000 0.225 46 H C -2.470 172.696 175.328 -0.271 0.000 1.422 46 H CA -1.571 54.270 56.048 -0.345 0.000 1.335 46 H CB 0.646 30.065 29.762 -0.572 0.000 1.783 46 H HN 0.250 nan 8.280 nan 0.000 0.513 47 P HA 0.124 nan 4.420 nan 0.000 0.282 47 P C -0.207 176.935 177.300 -0.264 0.000 1.287 47 P CA -0.136 62.764 63.100 -0.334 0.000 0.792 47 P CB 1.359 32.715 31.700 -0.574 0.000 1.163 48 H N -2.505 116.559 119.070 -0.010 0.000 2.992 48 H HA -0.109 4.447 4.556 0.000 0.000 0.266 48 H C 0.338 175.676 175.328 0.017 0.000 1.200 48 H CA 0.062 56.110 56.048 -0.000 0.000 1.135 48 H CB -2.182 27.575 29.762 -0.008 0.000 1.282 48 H HN 0.207 nan 8.280 nan 0.000 0.351 49 L N -0.055 121.242 121.223 0.123 0.000 2.906 49 L HA 0.369 4.709 4.340 0.000 0.000 0.255 49 L C 1.546 178.467 176.870 0.085 0.000 1.166 49 L CA 0.283 55.184 54.840 0.101 0.000 0.977 49 L CB 0.980 43.102 42.059 0.105 0.000 1.313 49 L HN 0.497 nan 8.230 nan 0.000 0.549 53 V N 1.660 121.626 119.914 0.087 0.000 2.614 53 V HA 0.444 4.564 4.120 0.000 0.000 0.291 53 V C -0.037 176.141 176.094 0.139 0.000 1.049 53 V CA 0.121 62.490 62.300 0.114 0.000 1.038 53 V CB 1.380 33.250 31.823 0.079 0.000 0.980 53 V HN 0.721 nan 8.190 nan 0.000 0.481 54 S N 3.741 119.541 115.700 0.166 0.000 2.594 54 S HA 0.760 5.230 4.470 0.000 0.000 0.296 54 S C -0.394 174.258 174.600 0.088 0.000 1.124 54 S CA -0.279 57.999 58.200 0.130 0.000 1.011 54 S CB 1.423 64.704 63.200 0.135 0.000 1.016 54 S HN 1.150 nan 8.310 nan 0.000 0.485 55 A N 4.815 127.660 122.820 0.042 0.000 2.328 55 A HA 0.700 5.020 4.320 0.000 0.000 0.284 55 A C -0.545 176.953 177.584 -0.143 0.000 1.160 55 A CA -0.521 51.442 52.037 -0.123 0.000 0.818 55 A CB 0.050 19.018 19.000 -0.054 0.000 1.087 55 A HN 0.891 nan 8.150 nan 0.000 0.504 56 L N 3.807 124.891 121.223 -0.233 0.000 2.408 56 L HA 0.295 4.635 4.340 0.000 0.000 0.257 56 L C 1.066 177.773 176.870 -0.273 0.000 1.053 56 L CA -0.413 54.305 54.840 -0.203 0.000 0.922 56 L CB 1.033 42.974 42.059 -0.196 0.000 1.261 56 L HN 0.976 nan 8.230 nan 0.000 0.458 57 E N 0.434 120.509 120.200 -0.209 0.000 2.170 57 E HA -0.020 4.330 4.350 0.000 0.000 0.191 57 E C 0.808 177.286 176.600 -0.203 0.000 0.981 57 E CA 0.356 56.639 56.400 -0.195 0.000 0.830 57 E CB 0.103 29.733 29.700 -0.117 0.000 0.775 57 E HN 0.504 nan 8.360 nan 0.000 0.470 58 S N 0.771 116.363 115.700 -0.180 0.000 2.632 58 S HA 0.339 4.809 4.470 0.000 0.000 0.267 58 S C 0.765 175.227 174.600 -0.230 0.000 1.276 58 S CA -0.765 57.335 58.200 -0.166 0.000 0.998 58 S CB 1.761 64.895 63.200 -0.111 0.000 0.953 58 S HN -0.056 nan 8.310 nan 0.000 0.547 59 R N 1.396 121.777 120.500 -0.197 0.000 2.115 59 R HA 0.187 4.527 4.340 0.000 0.000 0.226 59 R C 2.386 178.583 176.300 -0.172 0.000 1.100 59 R CA 1.316 57.284 56.100 -0.220 0.000 0.980 59 R CB -1.500 28.709 30.300 -0.152 0.000 0.875 59 R HN 0.758 nan 8.270 nan 0.000 0.445 60 A N 1.275 124.023 122.820 -0.120 0.000 1.858 60 A HA -0.110 4.210 4.320 0.000 0.000 0.216 60 A C 2.159 179.697 177.584 -0.076 0.000 1.190 60 A CA 1.329 53.319 52.037 -0.079 0.000 0.617 60 A CB -0.706 18.260 19.000 -0.056 0.000 0.827 60 A HN 0.210 nan 8.150 nan 0.000 0.443 61 L N -0.667 120.500 121.223 -0.095 0.000 2.017 61 L HA -0.234 4.106 4.340 0.000 0.000 0.208 61 L C 2.643 179.465 176.870 -0.081 0.000 1.073 61 L CA 1.937 56.734 54.840 -0.071 0.000 0.745 61 L CB -0.504 41.500 42.059 -0.090 0.000 0.894 61 L HN 0.366 nan 8.230 nan 0.000 0.432 62 K N -0.143 120.116 120.400 -0.235 0.000 2.063 62 K HA -0.268 4.052 4.320 0.000 0.000 0.208 62 K C 2.044 178.595 176.600 -0.080 0.000 1.048 62 K CA 1.841 57.919 56.287 -0.350 0.000 0.928 62 K CB -0.197 31.730 32.500 -0.955 0.000 0.713 62 K HN 0.344 nan 8.250 nan 0.000 0.442 63 E N 0.867 121.010 120.200 -0.095 0.000 2.051 63 E HA -0.188 4.162 4.350 0.000 0.000 0.192 63 E C 2.003 178.621 176.600 0.030 0.000 0.991 63 E CA 1.065 57.455 56.400 -0.017 0.000 0.799 63 E CB -0.069 29.606 29.700 -0.041 0.000 0.748 63 E HN 0.306 nan 8.360 nan 0.000 0.449 64 A N 0.321 123.158 122.820 0.030 0.000 1.940 64 A HA -0.217 4.103 4.320 0.000 0.000 0.219 64 A C 2.067 179.697 177.584 0.077 0.000 1.176 64 A CA 1.588 53.654 52.037 0.047 0.000 0.631 64 A CB -0.978 18.052 19.000 0.050 0.000 0.814 64 A HN 0.622 nan 8.150 nan 0.000 0.446 65 Y N 0.541 120.831 120.300 -0.017 0.000 2.114 65 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 65 Y C 1.964 177.853 175.900 -0.018 0.000 1.143 65 Y CA 1.961 60.029 58.100 -0.052 0.000 1.135 65 Y CB -0.364 38.061 38.460 -0.058 0.000 0.980 65 Y HN 0.209 nan 8.280 nan 0.000 0.499 66 L N -0.096 121.162 121.223 0.059 0.000 2.083 66 L HA -0.227 4.113 4.340 0.000 0.000 0.209 66 L C 2.555 179.381 176.870 -0.073 0.000 1.083 66 L CA 1.555 56.387 54.840 -0.014 0.000 0.752 66 L CB -0.528 41.613 42.059 0.137 0.000 0.899 66 L HN 0.182 nan 8.230 nan 0.000 0.433 67 R N -0.196 120.284 120.500 -0.034 0.000 2.148 67 R HA -0.080 4.260 4.340 0.000 0.000 0.227 67 R C 2.392 178.664 176.300 -0.046 0.000 1.103 67 R CA 1.075 57.158 56.100 -0.028 0.000 0.983 67 R CB -0.330 29.966 30.300 -0.006 0.000 0.874 67 R HN 0.345 nan 8.270 nan 0.000 0.451 68 A N 1.093 123.871 122.820 -0.071 0.000 1.929 68 A HA -0.058 4.262 4.320 0.000 0.000 0.216 68 A C 2.107 179.641 177.584 -0.084 0.000 1.176 68 A CA 0.844 52.853 52.037 -0.047 0.000 0.628 68 A CB -0.327 18.680 19.000 0.012 0.000 0.816 68 A HN 0.141 nan 8.150 nan 0.000 0.444 69 L N -0.217 120.893 121.223 -0.189 0.000 2.017 69 L HA -0.031 4.309 4.340 0.000 0.000 0.208 69 L C 2.057 178.873 176.870 -0.089 0.000 1.073 69 L CA 0.461 55.199 54.840 -0.171 0.000 0.745 69 L CB -1.198 40.701 42.059 -0.266 0.000 0.894 69 L HN 0.485 nan 8.230 nan 0.000 0.432 73 Q N 0.017 119.804 119.800 -0.023 0.000 2.481 73 Q HA -0.149 4.191 4.340 0.000 0.000 0.272 73 Q C -0.186 175.797 176.000 -0.027 0.000 1.157 73 Q CA 0.675 56.465 55.803 -0.022 0.000 0.935 73 Q CB -2.076 26.653 28.738 -0.016 0.000 1.338 73 Q HN 0.327 nan 8.270 nan 0.000 0.494 74 V N 0.948 120.840 119.914 -0.037 0.000 2.348 74 V HA 0.103 4.223 4.120 0.000 0.000 0.270 74 V C 1.454 177.520 176.094 -0.046 0.000 1.037 74 V CA 0.061 62.334 62.300 -0.044 0.000 0.872 74 V CB 1.365 33.152 31.823 -0.059 0.000 1.002 74 V HN 0.207 nan 8.190 nan 0.000 0.464 75 E N 3.178 123.354 120.200 -0.040 0.000 2.452 75 E HA 0.396 4.746 4.350 0.000 0.000 0.197 75 E C 0.502 177.076 176.600 -0.042 0.000 1.022 75 E CA 0.351 56.729 56.400 -0.036 0.000 0.890 75 E CB 1.075 30.758 29.700 -0.028 0.000 0.918 75 E HN 0.774 nan 8.360 nan 0.000 0.496 76 A N 0.688 123.475 122.820 -0.054 0.000 2.594 76 A HA 0.637 4.957 4.320 0.000 0.000 0.291 76 A C -0.674 176.855 177.584 -0.092 0.000 1.105 76 A CA -0.679 51.317 52.037 -0.068 0.000 0.694 76 A CB 1.525 20.486 19.000 -0.065 0.000 1.291 76 A HN 0.015 nan 8.150 nan 0.000 0.410 80 D N 2.535 122.622 120.400 -0.521 0.000 2.803 80 D HA -0.225 4.415 4.640 0.000 0.000 0.233 80 D C -0.328 175.920 176.300 -0.088 0.000 1.182 80 D CA 0.948 54.799 54.000 -0.250 0.000 0.726 80 D CB -0.297 40.482 40.800 -0.035 0.000 0.987 80 D HN 0.753 nan 8.370 nan 0.000 0.412 81 Y N 1.441 121.582 120.300 -0.265 0.000 2.465 81 Y HA 0.133 4.683 4.550 0.000 0.000 0.331 81 Y C 0.553 176.622 175.900 0.283 0.000 1.102 81 Y CA -0.169 57.926 58.100 -0.009 0.000 1.358 81 Y CB 0.588 38.970 38.460 -0.129 0.000 1.213 81 Y HN -0.055 nan 8.280 nan 0.000 0.525 82 R N 7.811 127.948 120.500 -0.605 0.000 2.229 82 R HA 0.265 4.605 4.340 0.000 0.000 0.328 82 R C -2.737 173.126 176.300 -0.729 0.000 1.009 82 R CA -2.152 53.695 56.100 -0.422 0.000 0.864 82 R CB 0.548 30.717 30.300 -0.218 0.000 1.085 82 R HN 0.580 nan 8.270 nan 0.000 0.453 83 P HA -0.057 nan 4.420 nan 0.000 0.256 83 P C 0.723 177.950 177.300 -0.122 0.000 1.173 83 P CA 1.184 64.245 63.100 -0.065 0.000 0.768 83 P CB 0.318 32.015 31.700 -0.006 0.000 0.758 84 G N 1.643 110.451 108.800 0.014 0.000 2.157 84 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 84 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 84 G C 0.428 175.295 174.900 -0.056 0.000 0.979 84 G CA -0.135 44.957 45.100 -0.014 0.000 0.650 84 G HN 0.567 nan 8.290 nan 0.000 0.529 85 T N -0.259 114.250 114.554 -0.076 0.000 2.910 85 T HA 0.483 4.833 4.350 0.000 0.000 0.293 85 T C 1.362 176.105 174.700 0.072 0.000 1.015 85 T CA 0.088 62.189 62.100 0.002 0.000 1.094 85 T CB 0.648 69.469 68.868 -0.078 0.000 0.968 85 T HN 0.322 nan 8.240 nan 0.000 0.521 86 H N 1.223 120.328 119.070 0.058 0.000 2.470 86 H HA 0.226 4.782 4.556 0.000 0.000 0.289 86 H C 1.025 176.399 175.328 0.076 0.000 1.033 86 H CA 0.746 56.835 56.048 0.069 0.000 1.331 86 H CB 0.305 30.090 29.762 0.039 0.000 1.414 86 H HN 0.243 nan 8.280 nan 0.000 0.545 87 R N 0.401 121.015 120.500 0.190 0.000 2.522 87 R HA 0.629 4.969 4.340 0.000 0.000 0.283 87 R C -1.805 174.552 176.300 0.094 0.000 1.074 87 R CA -0.550 55.623 56.100 0.123 0.000 0.925 87 R CB 1.316 31.668 30.300 0.087 0.000 1.205 87 R HN 0.174 nan 8.270 nan 0.000 0.436 88 A N 3.330 126.207 122.820 0.096 0.000 2.386 88 A HA 0.497 4.817 4.320 0.000 0.000 0.308 88 A C -1.034 176.552 177.584 0.004 0.000 1.128 88 A CA -0.827 51.248 52.037 0.063 0.000 0.789 88 A CB 1.599 20.691 19.000 0.154 0.000 1.325 88 A HN 0.747 nan 8.150 nan 0.000 0.437 89 Q N -0.104 119.675 119.800 -0.036 0.000 2.352 89 Q HA 0.472 4.812 4.340 0.000 0.000 0.260 89 Q C -0.762 175.182 176.000 -0.093 0.000 0.976 89 Q CA -0.019 55.747 55.803 -0.061 0.000 0.881 89 Q CB 1.173 29.866 28.738 -0.076 0.000 1.235 89 Q HN 0.372 nan 8.270 nan 0.000 0.419 90 V N 1.464 121.329 119.914 -0.082 0.000 2.448 90 V HA 0.722 4.842 4.120 0.000 0.000 0.295 90 V C -0.634 175.403 176.094 -0.094 0.000 1.025 90 V CA -0.772 61.470 62.300 -0.096 0.000 0.859 90 V CB 1.562 33.342 31.823 -0.072 0.000 0.988 90 V HN 0.832 nan 8.190 nan 0.000 0.431 91 A N 5.353 128.102 122.820 -0.118 0.000 2.304 91 A HA 0.692 5.012 4.320 0.000 0.000 0.314 91 A C 0.024 177.560 177.584 -0.081 0.000 1.187 91 A CA -0.764 51.212 52.037 -0.101 0.000 0.810 91 A CB 0.703 19.620 19.000 -0.139 0.000 1.183 91 A HN 0.826 nan 8.150 nan 0.000 0.487 92 R N 1.925 122.393 120.500 -0.052 0.000 2.570 92 R HA 0.104 4.444 4.340 0.000 0.000 0.277 92 R C 0.919 177.203 176.300 -0.026 0.000 1.039 92 R CA -0.230 55.848 56.100 -0.037 0.000 1.065 92 R CB 0.645 30.931 30.300 -0.023 0.000 0.964 92 R HN 0.555 nan 8.270 nan 0.000 0.428 93 V N 4.261 124.161 119.914 -0.023 0.000 2.490 93 V HA -0.310 3.810 4.120 0.000 0.000 0.250 93 V C 2.248 178.354 176.094 0.021 0.000 1.061 93 V CA 2.171 64.470 62.300 -0.002 0.000 1.064 93 V CB -0.580 31.233 31.823 -0.015 0.000 0.670 93 V HN 0.796 nan 8.190 nan 0.000 0.461 94 K N -0.113 120.293 120.400 0.009 0.000 2.103 94 K HA -0.172 4.148 4.320 0.000 0.000 0.204 94 K C 1.601 178.216 176.600 0.024 0.000 1.052 94 K CA 1.881 58.177 56.287 0.015 0.000 0.945 94 K CB -0.475 32.029 32.500 0.005 0.000 0.722 94 K HN 0.329 nan 8.250 nan 0.000 0.443 95 D N 1.567 121.977 120.400 0.018 0.000 2.117 95 D HA -0.090 4.550 4.640 0.000 0.000 0.197 95 D C 2.001 178.330 176.300 0.048 0.000 0.987 95 D CA 1.066 55.079 54.000 0.022 0.000 0.829 95 D CB -0.137 40.666 40.800 0.007 0.000 0.961 95 D HN 0.143 nan 8.370 nan 0.000 0.460 96 L N -0.018 121.243 121.223 0.065 0.000 2.093 96 L HA -0.058 4.282 4.340 0.000 0.000 0.208 96 L C 2.276 179.254 176.870 0.181 0.000 1.085 96 L CA 0.481 55.407 54.840 0.145 0.000 0.755 96 L CB -0.273 41.877 42.059 0.152 0.000 0.904 96 L HN 0.081 nan 8.230 nan 0.000 0.435 97 L N -0.347 120.950 121.223 0.123 0.000 2.551 97 L HA -0.135 4.205 4.340 0.000 0.000 0.228 97 L C 2.286 179.189 176.870 0.055 0.000 1.153 97 L CA 0.803 55.697 54.840 0.091 0.000 0.851 97 L CB -0.053 42.042 42.059 0.061 0.000 0.959 97 L HN 0.277 nan 8.230 nan 0.000 0.451 98 E N -0.513 119.720 120.200 0.055 0.000 2.102 98 E HA -0.156 4.194 4.350 0.000 0.000 0.190 98 E C 1.725 178.348 176.600 0.038 0.000 0.971 98 E CA 0.516 56.937 56.400 0.036 0.000 0.821 98 E CB 0.112 29.830 29.700 0.029 0.000 0.777 98 E HN 0.558 nan 8.360 nan 0.000 0.460 99 E N 0.365 120.602 120.200 0.061 0.000 2.013 99 E HA -0.219 4.131 4.350 0.000 0.000 0.202 99 E C 2.177 178.797 176.600 0.033 0.000 1.018 99 E CA 1.825 58.262 56.400 0.061 0.000 0.834 99 E CB -0.177 29.591 29.700 0.114 0.000 0.770 99 E HN 0.090 nan 8.360 nan 0.000 0.459 100 V N 1.207 121.138 119.914 0.028 0.000 2.232 100 V HA -0.262 3.858 4.120 0.000 0.000 0.241 100 V C 1.774 177.849 176.094 -0.032 0.000 1.036 100 V CA 1.795 64.070 62.300 -0.043 0.000 0.993 100 V CB -0.645 31.118 31.823 -0.099 0.000 0.639 100 V HN 0.274 nan 8.190 nan 0.000 0.459 101 R N 0.000 120.487 120.500 -0.021 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 101 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535