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 1gdk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 2 A N -0.376 122.425 122.820 -0.032 0.000 2.799 2 A HA 0.037 4.358 4.320 0.001 0.000 0.287 2 A C 0.880 178.434 177.584 -0.049 0.000 1.484 2 A CA 1.127 53.141 52.037 -0.038 0.000 0.813 2 A CB -1.933 17.048 19.000 -0.033 0.000 1.009 2 A HN 2.017 nan 8.150 nan 0.000 0.545 3 L N -1.050 120.141 121.223 -0.054 0.000 3.212 3 L HA -0.150 4.191 4.340 0.001 0.000 0.540 3 L C 1.113 177.950 176.870 -0.054 0.000 1.001 3 L CA 1.989 56.791 54.840 -0.064 0.000 1.266 3 L CB -2.142 39.864 42.059 -0.089 0.000 1.138 3 L HN 1.411 nan 8.230 nan 0.000 0.581 4 T N -0.910 113.617 114.554 -0.046 0.000 2.904 4 T HA 0.355 4.706 4.350 0.001 0.000 0.290 4 T C 1.157 175.835 174.700 -0.038 0.000 1.018 4 T CA -0.101 61.977 62.100 -0.037 0.000 1.075 4 T CB 1.347 70.197 68.868 -0.030 0.000 0.986 4 T HN 0.658 nan 8.240 nan 0.000 0.523 5 E N 1.038 121.220 120.200 -0.031 0.000 2.171 5 E HA -0.232 4.119 4.350 0.001 0.000 0.197 5 E C 2.022 178.610 176.600 -0.019 0.000 0.997 5 E CA 1.709 58.094 56.400 -0.025 0.000 0.810 5 E CB -0.254 29.435 29.700 -0.017 0.000 0.738 5 E HN 0.834 nan 8.360 nan 0.000 0.467 6 S N -0.462 115.227 115.700 -0.019 0.000 2.395 6 S HA -0.139 4.332 4.470 0.001 0.000 0.225 6 S C 1.944 176.531 174.600 -0.021 0.000 1.027 6 S CA 0.775 58.968 58.200 -0.013 0.000 0.965 6 S CB -0.136 63.056 63.200 -0.012 0.000 0.812 6 S HN 0.310 nan 8.310 nan 0.000 0.482 7 Q N 1.082 120.861 119.800 -0.036 0.000 2.119 7 Q HA 0.120 4.461 4.340 0.001 0.000 0.201 7 Q C 2.531 178.489 176.000 -0.069 0.000 0.972 7 Q CA 1.367 57.139 55.803 -0.053 0.000 0.847 7 Q CB -0.487 28.213 28.738 -0.064 0.000 0.903 7 Q HN 0.784 nan 8.270 nan 0.000 0.433 8 A N 0.804 123.586 122.820 -0.064 0.000 1.930 8 A HA -0.051 4.270 4.320 0.001 0.000 0.217 8 A C 2.228 179.805 177.584 -0.011 0.000 1.175 8 A CA 1.406 53.403 52.037 -0.068 0.000 0.627 8 A CB -0.602 18.357 19.000 -0.068 0.000 0.815 8 A HN 0.383 nan 8.150 nan 0.000 0.443 9 A N -0.305 122.520 122.820 0.008 0.000 1.898 9 A HA 0.043 4.363 4.320 0.001 0.000 0.216 9 A C 2.157 179.778 177.584 0.062 0.000 1.181 9 A CA 1.298 53.360 52.037 0.042 0.000 0.620 9 A CB -0.507 18.511 19.000 0.030 0.000 0.819 9 A HN 0.447 nan 8.150 nan 0.000 0.442 10 L N -0.599 120.648 121.223 0.040 0.000 2.027 10 L HA -0.143 4.198 4.340 0.001 0.000 0.206 10 L C 2.549 179.480 176.870 0.102 0.000 1.074 10 L CA 1.096 55.973 54.840 0.062 0.000 0.745 10 L CB -0.461 41.613 42.059 0.025 0.000 0.898 10 L HN 0.253 nan 8.230 nan 0.000 0.433 11 V N 0.115 120.027 119.914 -0.005 0.000 2.358 11 V HA -0.297 3.824 4.120 0.001 0.000 0.246 11 V C 2.516 178.695 176.094 0.141 0.000 1.047 11 V CA 1.889 64.116 62.300 -0.122 0.000 1.035 11 V CB -0.469 31.026 31.823 -0.546 0.000 0.658 11 V HN 0.443 nan 8.190 nan 0.000 0.452 12 K N -0.053 120.457 120.400 0.184 0.000 2.103 12 K HA -0.181 4.139 4.320 0.001 0.000 0.207 12 K C 2.337 179.084 176.600 0.246 0.000 1.048 12 K CA 1.893 58.327 56.287 0.245 0.000 0.930 12 K CB -0.242 32.416 32.500 0.262 0.000 0.716 12 K HN 0.394 nan 8.250 nan 0.000 0.444 13 S N 0.352 116.172 115.700 0.200 0.000 2.348 13 S HA -0.133 4.338 4.470 0.001 0.000 0.221 13 S C 1.944 176.659 174.600 0.192 0.000 1.033 13 S CA 1.589 59.887 58.200 0.163 0.000 1.010 13 S CB -0.281 62.998 63.200 0.132 0.000 0.891 13 S HN 0.635 nan 8.310 nan 0.000 0.442 14 S N -0.073 115.807 115.700 0.300 0.000 2.447 14 S HA -0.132 4.339 4.470 0.001 0.000 0.233 14 S C 1.445 176.264 174.600 0.365 0.000 1.006 14 S CA 0.881 59.291 58.200 0.351 0.000 0.957 14 S CB -0.665 62.847 63.200 0.521 0.000 0.773 14 S HN 0.758 nan 8.310 nan 0.000 0.507 15 W N 2.458 123.941 121.300 0.305 0.000 2.418 15 W HA 0.144 4.804 4.660 0.001 0.000 0.292 15 W C 1.836 178.436 176.519 0.135 0.000 1.213 15 W CA 1.083 58.580 57.345 0.253 0.000 1.283 15 W CB -0.181 29.293 29.460 0.022 0.000 1.119 15 W HN 0.304 nan 8.180 nan 0.000 0.542 16 E N 0.092 120.068 120.200 -0.374 0.000 2.107 16 E HA -0.196 4.154 4.350 0.001 0.000 0.191 16 E C 1.889 178.298 176.600 -0.318 0.000 0.982 16 E CA 1.651 57.724 56.400 -0.546 0.000 0.809 16 E CB -0.191 29.366 29.700 -0.238 0.000 0.756 16 E HN 0.451 nan 8.360 nan 0.000 0.459 17 E N 0.309 120.429 120.200 -0.134 0.000 2.150 17 E HA -0.172 4.179 4.350 0.001 0.000 0.193 17 E C 1.788 178.329 176.600 -0.098 0.000 0.985 17 E CA 0.572 56.927 56.400 -0.075 0.000 0.814 17 E CB -0.181 29.512 29.700 -0.013 0.000 0.752 17 E HN 0.192 nan 8.360 nan 0.000 0.466 18 F N 2.756 122.545 119.950 -0.268 0.000 2.065 18 F HA -0.256 4.272 4.527 0.001 0.000 0.298 18 F C 1.949 177.644 175.800 -0.175 0.000 1.112 18 F CA 2.005 59.814 58.000 -0.317 0.000 1.212 18 F CB -0.289 38.488 39.000 -0.371 0.000 0.975 18 F HN -0.097 nan 8.300 nan 0.000 0.476 19 N N 0.010 118.490 118.700 -0.367 0.000 2.550 19 N HA -0.003 4.737 4.740 0.001 0.000 0.186 19 N C 1.380 176.690 175.510 -0.333 0.000 1.110 19 N CA 0.774 53.567 53.050 -0.428 0.000 0.912 19 N CB -0.168 37.892 38.487 -0.712 0.000 0.968 19 N HN 0.348 nan 8.380 nan 0.000 0.448 20 A N -0.585 122.078 122.820 -0.261 0.000 2.169 20 A HA 0.077 4.398 4.320 0.001 0.000 0.212 20 A C 0.698 178.150 177.584 -0.221 0.000 1.153 20 A CA 0.388 52.311 52.037 -0.189 0.000 0.756 20 A CB -0.186 18.741 19.000 -0.123 0.000 0.813 20 A HN 0.460 nan 8.150 nan 0.000 0.471 21 N N 0.157 118.661 118.700 -0.327 0.000 2.710 21 N HA 0.252 4.993 4.740 0.001 0.000 0.244 21 N C 0.187 175.306 175.510 -0.653 0.000 1.321 21 N CA -0.411 52.337 53.050 -0.504 0.000 0.758 21 N CB 0.465 38.565 38.487 -0.646 0.000 1.284 21 N HN -0.015 nan 8.380 nan 0.000 0.530 22 I N 2.711 123.008 120.570 -0.454 0.000 2.163 22 I HA -0.063 4.108 4.170 0.001 0.000 0.240 22 I C -0.585 175.346 176.117 -0.310 0.000 1.081 22 I CA 1.003 62.045 61.300 -0.429 0.000 1.353 22 I CB -1.797 36.063 38.000 -0.232 0.000 1.054 22 I HN 0.469 nan 8.210 nan 0.000 0.407 23 P HA -0.224 nan 4.420 nan 0.000 0.216 23 P C 1.703 178.923 177.300 -0.133 0.000 1.153 23 P CA 1.779 64.790 63.100 -0.149 0.000 0.858 23 P CB -0.088 31.522 31.700 -0.149 0.000 0.789 24 K N -0.809 119.435 120.400 -0.260 0.000 1.991 24 K HA -0.162 4.158 4.320 0.001 0.000 0.207 24 K C 2.303 178.857 176.600 -0.078 0.000 1.045 24 K CA 1.206 57.364 56.287 -0.215 0.000 0.937 24 K CB -0.468 31.782 32.500 -0.418 0.000 0.720 24 K HN 0.125 nan 8.250 nan 0.000 0.438 25 H N 0.294 119.260 119.070 -0.173 0.000 2.387 25 H HA -0.083 4.474 4.556 0.001 0.000 0.299 25 H C 2.301 177.672 175.328 0.071 0.000 1.090 25 H CA 1.972 57.920 56.048 -0.167 0.000 1.332 25 H CB -0.781 28.590 29.762 -0.652 0.000 1.386 25 H HN 0.497 nan 8.280 nan 0.000 0.516 26 T N -1.500 113.142 114.554 0.146 0.000 2.951 26 T HA -0.178 4.173 4.350 0.001 0.000 0.268 26 T C 1.980 176.930 174.700 0.416 0.000 1.073 26 T CA 1.538 63.861 62.100 0.371 0.000 1.134 26 T CB -0.428 68.616 68.868 0.294 0.000 0.884 26 T HN 0.529 nan 8.240 nan 0.000 0.479 27 H N 1.102 120.285 119.070 0.188 0.000 2.363 27 H HA 0.187 4.744 4.556 0.001 0.000 0.301 27 H C 2.541 177.969 175.328 0.167 0.000 1.074 27 H CA 1.403 57.547 56.048 0.160 0.000 1.354 27 H CB -0.200 29.596 29.762 0.056 0.000 1.397 27 H HN 0.204 nan 8.280 nan 0.000 0.516 28 R N -0.018 120.564 120.500 0.135 0.000 2.081 28 R HA -0.116 4.225 4.340 0.001 0.000 0.235 28 R C 2.091 178.430 176.300 0.065 0.000 1.131 28 R CA 1.602 57.739 56.100 0.062 0.000 0.960 28 R CB -1.392 29.000 30.300 0.153 0.000 0.856 28 R HN 0.435 nan 8.270 nan 0.000 0.436 29 F N -0.166 119.819 119.950 0.058 0.000 2.126 29 F HA -0.156 4.372 4.527 0.001 0.000 0.299 29 F C 1.611 177.298 175.800 -0.189 0.000 1.096 29 F CA 1.433 59.438 58.000 0.009 0.000 1.255 29 F CB -0.583 38.523 39.000 0.177 0.000 0.997 29 F HN 0.024 nan 8.300 nan 0.000 0.479 30 F N 0.140 119.835 119.950 -0.425 0.000 2.206 30 F HA -0.145 4.383 4.527 0.001 0.000 0.298 30 F C 2.399 177.976 175.800 -0.371 0.000 1.090 30 F CA 0.838 58.551 58.000 -0.478 0.000 1.323 30 F CB -0.607 38.240 39.000 -0.254 0.000 1.028 30 F HN -0.075 nan 8.300 nan 0.000 0.492 31 I N -0.166 120.305 120.570 -0.165 0.000 2.163 31 I HA -0.303 3.868 4.170 0.001 0.000 0.243 31 I C 2.408 178.433 176.117 -0.153 0.000 1.085 31 I CA 1.553 62.749 61.300 -0.173 0.000 1.347 31 I CB -1.273 36.587 38.000 -0.233 0.000 1.044 31 I HN 0.158 nan 8.210 nan 0.000 0.408 32 L N -0.023 121.088 121.223 -0.186 0.000 2.046 32 L HA -0.202 4.139 4.340 0.001 0.000 0.208 32 L C 2.698 179.443 176.870 -0.209 0.000 1.077 32 L CA 0.917 55.657 54.840 -0.168 0.000 0.747 32 L CB -0.784 41.199 42.059 -0.127 0.000 0.896 32 L HN 0.037 nan 8.230 nan 0.000 0.432 33 V N 0.241 119.937 119.914 -0.364 0.000 2.282 33 V HA -0.310 3.811 4.120 0.001 0.000 0.249 33 V C 2.370 178.395 176.094 -0.115 0.000 1.057 33 V CA 1.775 63.897 62.300 -0.297 0.000 1.032 33 V CB -0.410 31.134 31.823 -0.466 0.000 0.645 33 V HN 0.378 nan 8.190 nan 0.000 0.447 34 L N -0.713 120.462 121.223 -0.080 0.000 2.240 34 L HA -0.094 4.247 4.340 0.001 0.000 0.211 34 L C 2.447 179.303 176.870 -0.023 0.000 1.106 34 L CA 1.211 56.039 54.840 -0.019 0.000 0.793 34 L CB -0.505 41.551 42.059 -0.004 0.000 0.927 34 L HN 0.416 nan 8.230 nan 0.000 0.446 35 E N 0.218 120.391 120.200 -0.046 0.000 2.216 35 E HA -0.110 4.241 4.350 0.001 0.000 0.192 35 E C 2.230 178.813 176.600 -0.029 0.000 0.988 35 E CA 0.735 57.113 56.400 -0.036 0.000 0.834 35 E CB 0.214 29.887 29.700 -0.046 0.000 0.772 35 E HN 0.492 nan 8.360 nan 0.000 0.479 36 I N 0.077 120.626 120.570 -0.035 0.000 2.400 36 I HA -0.043 4.128 4.170 0.001 0.000 0.248 36 I C 0.843 176.959 176.117 -0.002 0.000 1.109 36 I CA 0.344 61.630 61.300 -0.023 0.000 1.425 36 I CB 0.395 38.374 38.000 -0.034 0.000 1.094 36 I HN -0.082 nan 8.210 nan 0.000 0.425 37 A N 0.253 123.078 122.820 0.009 0.000 3.007 37 A HA 0.445 4.766 4.320 0.001 0.000 0.314 37 A C -2.007 175.604 177.584 0.046 0.000 1.153 37 A CA -0.908 51.150 52.037 0.035 0.000 0.780 37 A CB 0.116 19.154 19.000 0.064 0.000 1.258 37 A HN -0.063 nan 8.150 nan 0.000 0.460 38 P HA -0.311 nan 4.420 nan 0.000 0.219 38 P C 1.758 179.087 177.300 0.048 0.000 1.158 38 P CA 2.672 65.792 63.100 0.032 0.000 0.895 38 P CB 0.331 32.044 31.700 0.021 0.000 0.792 39 A N -0.951 121.901 122.820 0.053 0.000 2.216 39 A HA 0.011 4.331 4.320 0.001 0.000 0.214 39 A C 2.122 179.755 177.584 0.083 0.000 1.160 39 A CA 1.509 53.581 52.037 0.060 0.000 0.725 39 A CB -1.256 17.778 19.000 0.058 0.000 0.784 39 A HN 0.224 nan 8.150 nan 0.000 0.472 40 A N -0.344 122.543 122.820 0.111 0.000 2.119 40 A HA -0.005 4.315 4.320 0.001 0.000 0.216 40 A C 1.994 179.696 177.584 0.197 0.000 1.152 40 A CA 1.287 53.414 52.037 0.149 0.000 0.708 40 A CB -0.328 18.788 19.000 0.193 0.000 0.805 40 A HN 0.479 nan 8.150 nan 0.000 0.460 41 K N 0.348 120.838 120.400 0.151 0.000 2.059 41 K HA -0.243 4.078 4.320 0.001 0.000 0.212 41 K C 1.119 177.778 176.600 0.099 0.000 1.050 41 K CA 1.961 58.331 56.287 0.139 0.000 0.927 41 K CB -0.311 32.226 32.500 0.063 0.000 0.714 41 K HN 0.456 nan 8.250 nan 0.000 0.447 42 D N 0.570 120.987 120.400 0.028 0.000 2.228 42 D HA -0.172 4.468 4.640 0.001 0.000 0.203 42 D C 1.814 178.047 176.300 -0.112 0.000 0.988 42 D CA 1.072 55.054 54.000 -0.031 0.000 0.864 42 D CB -0.041 40.750 40.800 -0.016 0.000 0.928 42 D HN 0.231 nan 8.370 nan 0.000 0.469 43 L N -0.776 120.328 121.223 -0.198 0.000 2.446 43 L HA 0.057 4.397 4.340 0.001 0.000 0.219 43 L C 0.465 176.919 176.870 -0.694 0.000 1.116 43 L CA 0.243 54.831 54.840 -0.420 0.000 0.844 43 L CB -0.117 41.628 42.059 -0.523 0.000 0.970 43 L HN -0.166 nan 8.230 nan 0.000 0.457 44 F N -0.074 119.730 119.950 -0.244 0.000 2.424 44 F HA 0.107 4.634 4.527 0.001 0.000 0.356 44 F C 1.784 177.287 175.800 -0.496 0.000 1.110 44 F CA -0.290 57.423 58.000 -0.479 0.000 1.161 44 F CB 0.960 39.612 39.000 -0.580 0.000 1.115 44 F HN -0.050 nan 8.300 nan 0.000 0.507 45 S N 2.609 118.057 115.700 -0.420 0.000 2.474 45 S HA -0.189 4.282 4.470 0.001 0.000 0.235 45 S C 1.096 175.632 174.600 -0.107 0.000 0.997 45 S CA 0.744 58.821 58.200 -0.205 0.000 0.949 45 S CB -0.760 62.397 63.200 -0.071 0.000 0.766 45 S HN 0.587 nan 8.310 nan 0.000 0.517 46 F N -0.568 119.390 119.950 0.015 0.000 2.688 46 F HA 0.590 5.117 4.527 0.001 0.000 0.310 46 F C 0.919 176.668 175.800 -0.085 0.000 1.098 46 F CA -1.162 56.807 58.000 -0.051 0.000 1.228 46 F CB -0.272 38.670 39.000 -0.097 0.000 1.042 46 F HN 0.061 nan 8.300 nan 0.000 0.557 47 L N 0.703 121.902 121.223 -0.041 0.000 2.488 47 L HA 0.226 4.566 4.340 0.001 0.000 0.186 47 L C 0.948 177.812 176.870 -0.010 0.000 1.124 47 L CA -0.349 54.472 54.840 -0.031 0.000 0.838 47 L CB -0.499 41.502 42.059 -0.097 0.000 1.107 47 L HN -0.047 nan 8.230 nan 0.000 0.494 48 K N 0.813 121.200 120.400 -0.022 0.000 2.542 48 K HA 0.164 4.485 4.320 0.001 0.000 0.276 48 K C 0.971 177.569 176.600 -0.004 0.000 0.963 48 K CA 0.602 56.882 56.287 -0.012 0.000 0.975 48 K CB 0.005 32.489 32.500 -0.026 0.000 0.901 48 K HN 0.365 nan 8.250 nan 0.000 0.506 49 G N 0.454 109.254 108.800 -0.000 0.000 2.268 49 G HA2 -0.330 3.631 3.960 0.001 0.000 0.240 49 G HA3 -0.330 3.631 3.960 0.001 0.000 0.240 49 G C 0.303 175.207 174.900 0.007 0.000 1.010 49 G CA 0.486 45.588 45.100 0.004 0.000 0.618 49 G HN 1.125 nan 8.290 nan 0.000 0.516 50 T N -1.642 112.917 114.554 0.010 0.000 2.912 50 T HA 0.739 5.090 4.350 0.001 0.000 0.280 50 T C 1.269 175.976 174.700 0.011 0.000 0.989 50 T CA 0.817 62.924 62.100 0.012 0.000 0.995 50 T CB 1.907 70.785 68.868 0.017 0.000 1.077 50 T HN 0.837 nan 8.240 nan 0.000 0.531 51 S N 0.443 116.151 115.700 0.013 0.000 2.354 51 S HA 0.033 4.504 4.470 0.001 0.000 0.200 51 S C 0.778 175.388 174.600 0.017 0.000 1.055 51 S CA 0.626 58.834 58.200 0.014 0.000 1.077 51 S CB -0.750 62.458 63.200 0.014 0.000 0.992 51 S HN 0.906 nan 8.310 nan 0.000 0.423 52 E N 0.442 120.658 120.200 0.027 0.000 2.284 52 E HA 0.494 4.845 4.350 0.001 0.000 0.255 52 E C -0.865 175.767 176.600 0.054 0.000 1.052 52 E CA -0.979 55.446 56.400 0.041 0.000 0.904 52 E CB 0.869 30.607 29.700 0.063 0.000 1.217 52 E HN 0.207 nan 8.360 nan 0.000 0.438 53 V N 2.692 122.655 119.914 0.082 0.000 2.470 53 V HA 0.160 4.281 4.120 0.001 0.000 0.276 53 V C -1.835 174.375 176.094 0.193 0.000 1.040 53 V CA -1.401 60.959 62.300 0.101 0.000 1.008 53 V CB 0.227 32.075 31.823 0.041 0.000 0.990 53 V HN 0.649 nan 8.190 nan 0.000 0.477 54 P HA 0.030 nan 4.420 nan 0.000 0.266 54 P C -0.070 177.263 177.300 0.056 0.000 1.193 54 P CA 0.192 63.316 63.100 0.039 0.000 0.770 54 P CB 0.871 32.565 31.700 -0.010 0.000 0.836 55 Q N 1.542 121.291 119.800 -0.085 0.000 2.349 55 Q HA 0.043 4.384 4.340 0.001 0.000 0.209 55 Q C 0.195 176.117 176.000 -0.130 0.000 0.920 55 Q CA 0.919 56.596 55.803 -0.211 0.000 0.901 55 Q CB -0.007 28.518 28.738 -0.354 0.000 1.021 55 Q HN 0.567 nan 8.270 nan 0.000 0.519 56 N N 1.261 119.899 118.700 -0.104 0.000 2.598 56 N HA 0.086 4.827 4.740 0.001 0.000 0.309 56 N C -1.206 174.251 175.510 -0.089 0.000 1.645 56 N CA -0.169 52.826 53.050 -0.092 0.000 0.936 56 N CB 0.512 38.946 38.487 -0.087 0.000 1.323 56 N HN 0.043 nan 8.380 nan 0.000 0.497 57 N N 1.497 120.133 118.700 -0.107 0.000 2.437 57 N HA 0.218 4.959 4.740 0.001 0.000 0.259 57 N C -1.830 173.571 175.510 -0.182 0.000 0.983 57 N CA -1.973 50.988 53.050 -0.147 0.000 0.937 57 N CB 1.710 40.084 38.487 -0.189 0.000 1.122 57 N HN -0.015 nan 8.380 nan 0.000 0.499 58 P HA -0.151 nan 4.420 nan 0.000 0.216 58 P C 0.922 178.116 177.300 -0.176 0.000 1.150 58 P CA 1.223 64.251 63.100 -0.121 0.000 0.843 58 P CB 0.516 32.170 31.700 -0.076 0.000 0.787 59 E N -0.648 119.365 120.200 -0.312 0.000 2.072 59 E HA -0.108 4.242 4.350 0.001 0.000 0.190 59 E C 2.027 178.145 176.600 -0.803 0.000 0.982 59 E CA 0.333 56.424 56.400 -0.515 0.000 0.803 59 E CB -0.451 28.927 29.700 -0.537 0.000 0.755 59 E HN 0.111 nan 8.360 nan 0.000 0.453 60 L N 0.950 121.590 121.223 -0.972 0.000 1.989 60 L HA -0.288 4.053 4.340 0.001 0.000 0.211 60 L C 2.416 179.212 176.870 -0.123 0.000 1.071 60 L CA 1.662 56.005 54.840 -0.830 0.000 0.749 60 L CB -0.179 41.465 42.059 -0.692 0.000 0.890 60 L HN 0.183 nan 8.230 nan 0.000 0.431 61 Q N -0.387 119.363 119.800 -0.083 0.000 2.084 61 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 61 Q C 2.241 178.323 176.000 0.137 0.000 0.978 61 Q CA 1.685 57.520 55.803 0.053 0.000 0.844 61 Q CB -0.293 28.442 28.738 -0.006 0.000 0.898 61 Q HN 0.728 nan 8.270 nan 0.000 0.426 62 A N 0.438 123.333 122.820 0.124 0.000 1.898 62 A HA -0.153 4.168 4.320 0.001 0.000 0.214 62 A C 1.635 179.444 177.584 0.375 0.000 1.183 62 A CA 1.093 53.268 52.037 0.230 0.000 0.622 62 A CB -0.697 18.428 19.000 0.209 0.000 0.824 62 A HN 0.396 nan 8.150 nan 0.000 0.444 63 H N -0.786 118.410 119.070 0.210 0.000 2.326 63 H HA -0.031 4.525 4.556 0.001 0.000 0.301 63 H C 2.452 178.021 175.328 0.400 0.000 1.081 63 H CA 0.860 57.102 56.048 0.323 0.000 1.334 63 H CB 0.064 30.085 29.762 0.432 0.000 1.385 63 H HN 0.560 nan 8.280 nan 0.000 0.504 64 A N 0.829 123.994 122.820 0.576 0.000 2.016 64 A HA 0.000 4.321 4.320 0.001 0.000 0.217 64 A C 2.609 180.490 177.584 0.494 0.000 1.162 64 A CA 1.044 53.422 52.037 0.568 0.000 0.662 64 A CB -0.712 18.710 19.000 0.704 0.000 0.812 64 A HN 0.461 nan 8.150 nan 0.000 0.450 65 G N -0.230 108.833 108.800 0.439 0.000 2.402 65 G HA2 -0.160 3.801 3.960 0.001 0.000 0.216 65 G HA3 -0.160 3.801 3.960 0.001 0.000 0.216 65 G C 1.649 176.818 174.900 0.447 0.000 1.162 65 G CA 0.794 46.170 45.100 0.461 0.000 0.777 65 G HN 0.359 nan 8.290 nan 0.000 0.539 66 K N 0.351 120.970 120.400 0.365 0.000 2.097 66 K HA 0.021 4.342 4.320 0.001 0.000 0.205 66 K C 2.654 179.422 176.600 0.279 0.000 1.050 66 K CA 0.593 57.058 56.287 0.296 0.000 0.938 66 K CB -0.552 32.088 32.500 0.233 0.000 0.718 66 K HN 0.259 nan 8.250 nan 0.000 0.442 67 V N 1.008 121.099 119.914 0.295 0.000 2.287 67 V HA -0.256 3.865 4.120 0.001 0.000 0.248 67 V C 2.169 178.348 176.094 0.142 0.000 1.053 67 V CA 1.820 64.234 62.300 0.191 0.000 1.027 67 V CB -0.593 31.313 31.823 0.138 0.000 0.646 67 V HN 0.091 nan 8.190 nan 0.000 0.447 68 F N 0.252 120.211 119.950 0.015 0.000 2.186 68 F HA -0.100 4.428 4.527 0.001 0.000 0.299 68 F C 2.415 178.364 175.800 0.248 0.000 1.090 68 F CA 1.749 59.768 58.000 0.033 0.000 1.307 68 F CB -0.474 38.328 39.000 -0.329 0.000 1.019 68 F HN 0.028 nan 8.300 nan 0.000 0.489 69 K N 0.626 121.290 120.400 0.440 0.000 2.057 69 K HA -0.158 4.162 4.320 0.001 0.000 0.207 69 K C 2.093 178.746 176.600 0.088 0.000 1.049 69 K CA 1.207 57.659 56.287 0.276 0.000 0.931 69 K CB -0.386 32.294 32.500 0.300 0.000 0.714 69 K HN 0.281 nan 8.250 nan 0.000 0.440 70 L N 0.639 121.917 121.223 0.090 0.000 2.017 70 L HA -0.188 4.152 4.340 0.001 0.000 0.208 70 L C 2.358 179.198 176.870 -0.051 0.000 1.073 70 L CA 0.924 55.767 54.840 0.004 0.000 0.745 70 L CB -0.314 41.765 42.059 0.032 0.000 0.894 70 L HN 0.008 nan 8.230 nan 0.000 0.432 71 V N -1.153 118.775 119.914 0.024 0.000 2.427 71 V HA -0.313 3.808 4.120 0.001 0.000 0.248 71 V C 2.190 178.206 176.094 -0.131 0.000 1.051 71 V CA 1.737 64.045 62.300 0.013 0.000 1.048 71 V CB -0.944 30.997 31.823 0.197 0.000 0.666 71 V HN 0.456 nan 8.190 nan 0.000 0.456 72 Y N 1.832 121.996 120.300 -0.227 0.000 2.242 72 Y HA -0.162 4.389 4.550 0.001 0.000 0.291 72 Y C 2.360 178.026 175.900 -0.389 0.000 1.137 72 Y CA 1.778 59.607 58.100 -0.451 0.000 1.181 72 Y CB -0.354 37.725 38.460 -0.634 0.000 0.989 72 Y HN 0.371 nan 8.280 nan 0.000 0.527 73 E N 0.283 119.952 120.200 -0.886 0.000 2.150 73 E HA -0.113 4.238 4.350 0.001 0.000 0.193 73 E C 2.354 178.686 176.600 -0.448 0.000 0.985 73 E CA 0.803 56.770 56.400 -0.721 0.000 0.814 73 E CB -0.239 29.211 29.700 -0.416 0.000 0.752 73 E HN 0.592 nan 8.360 nan 0.000 0.466 74 A N 1.691 124.314 122.820 -0.328 0.000 1.930 74 A HA -0.041 4.279 4.320 0.001 0.000 0.217 74 A C 2.419 179.855 177.584 -0.246 0.000 1.175 74 A CA 1.455 53.352 52.037 -0.234 0.000 0.627 74 A CB -0.483 18.413 19.000 -0.173 0.000 0.815 74 A HN 0.274 nan 8.150 nan 0.000 0.443 75 A N -0.179 122.455 122.820 -0.310 0.000 1.933 75 A HA -0.042 4.279 4.320 0.001 0.000 0.218 75 A C 1.922 179.339 177.584 -0.277 0.000 1.175 75 A CA 1.611 53.474 52.037 -0.291 0.000 0.628 75 A CB -0.393 18.383 19.000 -0.373 0.000 0.814 75 A HN 0.408 nan 8.150 nan 0.000 0.444 76 I N -0.587 119.763 120.570 -0.366 0.000 2.584 76 I HA -0.135 4.036 4.170 0.001 0.000 0.255 76 I C 2.475 178.466 176.117 -0.209 0.000 1.145 76 I CA 1.356 62.487 61.300 -0.283 0.000 1.462 76 I CB -1.367 36.415 38.000 -0.364 0.000 1.102 76 I HN 0.520 nan 8.210 nan 0.000 0.433 77 Q N 0.957 120.624 119.800 -0.221 0.000 2.079 77 Q HA -0.133 4.208 4.340 0.001 0.000 0.200 77 Q C 2.409 178.333 176.000 -0.127 0.000 0.974 77 Q CA 1.281 56.989 55.803 -0.158 0.000 0.840 77 Q CB 0.079 28.725 28.738 -0.154 0.000 0.898 77 Q HN 0.431 nan 8.270 nan 0.000 0.430 78 L N 0.599 121.742 121.223 -0.133 0.000 2.046 78 L HA -0.196 4.145 4.340 0.001 0.000 0.208 78 L C 2.712 179.527 176.870 -0.092 0.000 1.077 78 L CA 1.288 56.066 54.840 -0.104 0.000 0.747 78 L CB -0.547 41.449 42.059 -0.105 0.000 0.896 78 L HN 0.388 nan 8.230 nan 0.000 0.432 79 E N 0.346 120.485 120.200 -0.102 0.000 2.017 79 E HA -0.186 4.165 4.350 0.001 0.000 0.193 79 E C 2.169 178.727 176.600 -0.069 0.000 0.997 79 E CA 1.861 58.212 56.400 -0.082 0.000 0.804 79 E CB -0.003 29.646 29.700 -0.084 0.000 0.757 79 E HN 0.277 nan 8.360 nan 0.000 0.448 80 V N 0.811 120.680 119.914 -0.074 0.000 2.270 80 V HA -0.223 3.897 4.120 0.001 0.000 0.245 80 V C 2.698 178.757 176.094 -0.058 0.000 1.043 80 V CA 2.508 64.769 62.300 -0.064 0.000 1.014 80 V CB -0.896 30.884 31.823 -0.072 0.000 0.645 80 V HN 0.534 nan 8.190 nan 0.000 0.447 81 T N -3.763 110.752 114.554 -0.065 0.000 3.034 81 T HA 0.371 4.722 4.350 0.001 0.000 0.248 81 T C 1.580 176.250 174.700 -0.051 0.000 1.040 81 T CA 1.213 63.280 62.100 -0.055 0.000 1.107 81 T CB 0.931 69.764 68.868 -0.059 0.000 0.932 81 T HN 1.000 nan 8.240 nan 0.000 0.474 82 G N 0.839 109.605 108.800 -0.057 0.000 2.179 82 G HA2 -0.107 3.853 3.960 0.001 0.000 0.220 82 G HA3 -0.107 3.853 3.960 0.001 0.000 0.220 82 G C 0.144 175.012 174.900 -0.054 0.000 0.990 82 G CA 0.276 45.345 45.100 -0.052 0.000 0.646 82 G HN 1.647 nan 8.290 nan 0.000 0.517 83 V N -2.875 117.003 119.914 -0.060 0.000 3.181 83 V HA 0.913 5.034 4.120 0.001 0.000 0.308 83 V C 0.008 176.058 176.094 -0.073 0.000 1.214 83 V CA -1.154 61.109 62.300 -0.061 0.000 1.053 83 V CB 2.103 33.894 31.823 -0.053 0.000 1.069 83 V HN 0.626 nan 8.190 nan 0.000 0.441 84 V N 1.828 121.697 119.914 -0.075 0.000 2.439 84 V HA 0.522 4.642 4.120 0.001 0.000 0.282 84 V C 0.134 176.185 176.094 -0.072 0.000 1.039 84 V CA -0.381 61.868 62.300 -0.084 0.000 0.913 84 V CB 1.500 33.267 31.823 -0.094 0.000 0.983 84 V HN 0.773 nan 8.190 nan 0.000 0.460 85 V N 3.715 123.587 119.914 -0.070 0.000 2.567 85 V HA 0.332 4.452 4.120 0.001 0.000 0.289 85 V C 0.481 176.543 176.094 -0.053 0.000 1.049 85 V CA -0.410 61.855 62.300 -0.057 0.000 0.969 85 V CB 1.793 33.585 31.823 -0.052 0.000 0.995 85 V HN 0.936 nan 8.190 nan 0.000 0.471 86 T N 4.388 118.915 114.554 -0.044 0.000 2.738 86 T HA 0.408 4.759 4.350 0.001 0.000 0.298 86 T C -0.347 174.336 174.700 -0.028 0.000 0.962 86 T CA -0.572 61.506 62.100 -0.037 0.000 0.972 86 T CB 0.228 69.076 68.868 -0.034 0.000 0.928 86 T HN 0.903 nan 8.240 nan 0.000 0.474 87 D N 2.016 122.401 120.400 -0.025 0.000 2.449 87 D HA 0.628 5.268 4.640 0.001 0.000 0.250 87 D C 1.386 177.680 176.300 -0.009 0.000 1.050 87 D CA -0.926 53.063 54.000 -0.018 0.000 1.024 87 D CB 0.461 41.248 40.800 -0.021 0.000 1.218 87 D HN 0.307 nan 8.370 nan 0.000 0.566 88 A N 0.364 123.181 122.820 -0.005 0.000 1.863 88 A HA -0.282 4.039 4.320 0.001 0.000 0.218 88 A C 2.087 179.676 177.584 0.007 0.000 1.233 88 A CA 3.463 55.501 52.037 0.001 0.000 0.655 88 A CB -1.877 17.125 19.000 0.003 0.000 0.839 88 A HN 0.722 nan 8.150 nan 0.000 0.454 89 T N 0.556 115.115 114.554 0.008 0.000 2.635 89 T HA -0.259 4.091 4.350 0.001 0.000 0.265 89 T C 1.705 176.420 174.700 0.024 0.000 1.058 89 T CA 2.010 64.119 62.100 0.015 0.000 1.162 89 T CB -0.631 68.243 68.868 0.010 0.000 0.859 89 T HN 0.420 nan 8.240 nan 0.000 0.449 90 L N 0.007 121.239 121.223 0.014 0.000 2.240 90 L HA 0.022 4.363 4.340 0.001 0.000 0.211 90 L C 2.456 179.343 176.870 0.029 0.000 1.106 90 L CA 1.073 55.925 54.840 0.020 0.000 0.793 90 L CB -0.468 41.587 42.059 -0.006 0.000 0.927 90 L HN 0.289 nan 8.230 nan 0.000 0.446 91 K N -0.045 120.367 120.400 0.020 0.000 2.116 91 K HA -0.097 4.224 4.320 0.001 0.000 0.203 91 K C 1.864 178.484 176.600 0.035 0.000 1.052 91 K CA 0.973 57.273 56.287 0.022 0.000 0.952 91 K CB -0.207 32.299 32.500 0.011 0.000 0.729 91 K HN 0.097 nan 8.250 nan 0.000 0.446 92 N N 1.884 120.604 118.700 0.032 0.000 2.084 92 N HA -0.132 4.608 4.740 0.001 0.000 0.190 92 N C 1.580 177.122 175.510 0.054 0.000 1.030 92 N CA 1.268 54.337 53.050 0.033 0.000 0.849 92 N CB -0.215 38.286 38.487 0.024 0.000 1.012 92 N HN 0.103 nan 8.380 nan 0.000 0.423 93 L N -0.544 120.728 121.223 0.082 0.000 2.191 93 L HA -0.052 4.289 4.340 0.001 0.000 0.212 93 L C 2.289 179.317 176.870 0.264 0.000 1.103 93 L CA 1.159 56.097 54.840 0.164 0.000 0.769 93 L CB -0.805 41.369 42.059 0.192 0.000 0.908 93 L HN 0.300 nan 8.230 nan 0.000 0.438 94 G N -0.111 108.787 108.800 0.164 0.000 2.404 94 G HA2 -0.253 3.708 3.960 0.001 0.000 0.214 94 G HA3 -0.253 3.708 3.960 0.001 0.000 0.214 94 G C 1.798 176.775 174.900 0.128 0.000 1.189 94 G CA 0.859 46.050 45.100 0.153 0.000 0.789 94 G HN 0.479 nan 8.290 nan 0.000 0.533 95 S N 0.956 116.702 115.700 0.077 0.000 2.353 95 S HA -0.237 4.233 4.470 0.001 0.000 0.222 95 S C 2.569 177.188 174.600 0.033 0.000 1.035 95 S CA 2.538 60.767 58.200 0.047 0.000 1.025 95 S CB -1.124 62.093 63.200 0.028 0.000 0.902 95 S HN 0.901 nan 8.310 nan 0.000 0.440 96 V N 1.434 121.355 119.914 0.011 0.000 2.332 96 V HA -0.199 3.922 4.120 0.001 0.000 0.248 96 V C 2.246 178.263 176.094 -0.128 0.000 1.055 96 V CA 2.415 64.672 62.300 -0.071 0.000 1.038 96 V CB -1.579 30.169 31.823 -0.124 0.000 0.651 96 V HN 0.604 nan 8.190 nan 0.000 0.450 97 H N -0.183 118.903 119.070 0.027 0.000 2.457 97 H HA 0.042 4.599 4.556 0.001 0.000 0.294 97 H C 2.235 177.574 175.328 0.019 0.000 1.064 97 H CA 1.797 57.857 56.048 0.019 0.000 1.330 97 H CB -0.225 29.580 29.762 0.072 0.000 1.395 97 H HN 0.396 nan 8.280 nan 0.000 0.541 98 V N -0.425 119.560 119.914 0.119 0.000 2.427 98 V HA -0.223 3.898 4.120 0.001 0.000 0.248 98 V C 2.240 178.352 176.094 0.029 0.000 1.051 98 V CA 1.738 64.086 62.300 0.080 0.000 1.048 98 V CB -0.357 31.508 31.823 0.070 0.000 0.666 98 V HN 0.400 nan 8.190 nan 0.000 0.456 99 S N -0.199 115.503 115.700 0.003 0.000 2.359 99 S HA -0.165 4.305 4.470 0.001 0.000 0.224 99 S C 1.843 176.415 174.600 -0.046 0.000 1.035 99 S CA 1.209 59.396 58.200 -0.023 0.000 1.018 99 S CB -0.237 62.943 63.200 -0.034 0.000 0.876 99 S HN 0.442 nan 8.310 nan 0.000 0.448 100 K N 0.673 121.025 120.400 -0.080 0.000 2.551 100 K HA 0.159 4.480 4.320 0.001 0.000 0.192 100 K C 1.173 177.705 176.600 -0.112 0.000 1.027 100 K CA 0.597 56.808 56.287 -0.128 0.000 1.059 100 K CB -0.548 31.828 32.500 -0.208 0.000 0.831 100 K HN 0.493 nan 8.250 nan 0.000 0.508 101 G N 1.123 109.894 108.800 -0.049 0.000 2.160 101 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 101 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 101 G C 0.125 175.033 174.900 0.013 0.000 1.022 101 G CA 0.165 45.257 45.100 -0.014 0.000 0.741 101 G HN 0.122 nan 8.290 nan 0.000 0.508 102 V N 0.282 120.209 119.914 0.022 0.000 2.614 102 V HA 0.668 4.789 4.120 0.001 0.000 0.291 102 V C 0.894 177.134 176.094 0.243 0.000 1.049 102 V CA 0.367 62.711 62.300 0.073 0.000 1.038 102 V CB 1.307 33.181 31.823 0.084 0.000 0.980 102 V HN 1.194 nan 8.190 nan 0.000 0.481 103 A N 2.714 125.798 122.820 0.440 0.000 2.346 103 A HA 0.598 4.919 4.320 0.001 0.000 0.313 103 A C 0.691 178.519 177.584 0.407 0.000 1.140 103 A CA -0.533 51.698 52.037 0.323 0.000 0.826 103 A CB 0.903 20.010 19.000 0.179 0.000 1.332 103 A HN 0.726 nan 8.150 nan 0.000 0.457 104 D N 0.673 121.258 120.400 0.309 0.000 2.123 104 D HA -0.117 4.523 4.640 0.001 0.000 0.196 104 D C 1.975 178.475 176.300 0.334 0.000 0.992 104 D CA 2.094 56.283 54.000 0.315 0.000 0.833 104 D CB -0.232 40.624 40.800 0.094 0.000 0.954 104 D HN 0.615 nan 8.370 nan 0.000 0.455 105 A N -0.382 122.527 122.820 0.148 0.000 2.172 105 A HA -0.144 4.177 4.320 0.001 0.000 0.216 105 A C 1.571 179.165 177.584 0.017 0.000 1.154 105 A CA 1.057 53.123 52.037 0.047 0.000 0.701 105 A CB -0.723 18.236 19.000 -0.068 0.000 0.789 105 A HN 0.345 nan 8.150 nan 0.000 0.465 106 H N -2.470 116.682 119.070 0.137 0.000 2.470 106 H HA 0.069 4.626 4.556 0.001 0.000 0.289 106 H C 1.444 176.778 175.328 0.011 0.000 1.033 106 H CA 1.307 57.372 56.048 0.028 0.000 1.331 106 H CB -0.093 29.620 29.762 -0.081 0.000 1.414 106 H HN 0.547 nan 8.280 nan 0.000 0.545 107 F N 0.655 120.725 119.950 0.200 0.000 2.126 107 F HA -0.105 4.422 4.527 0.001 0.000 0.299 107 F C -0.581 175.346 175.800 0.212 0.000 1.096 107 F CA 0.874 59.011 58.000 0.228 0.000 1.255 107 F CB -1.380 37.736 39.000 0.193 0.000 0.997 107 F HN 0.167 nan 8.300 nan 0.000 0.479 108 P HA -0.185 nan 4.420 nan 0.000 0.216 108 P C 1.978 179.303 177.300 0.042 0.000 1.154 108 P CA 1.616 64.794 63.100 0.130 0.000 0.865 108 P CB -0.076 31.683 31.700 0.098 0.000 0.789 109 V N -0.581 119.372 119.914 0.066 0.000 2.282 109 V HA -0.218 3.903 4.120 0.001 0.000 0.249 109 V C 2.385 178.476 176.094 -0.005 0.000 1.057 109 V CA 1.998 64.318 62.300 0.034 0.000 1.032 109 V CB -1.203 30.668 31.823 0.080 0.000 0.645 109 V HN -0.012 nan 8.190 nan 0.000 0.447 110 V N -0.303 119.626 119.914 0.024 0.000 2.591 110 V HA -0.177 3.944 4.120 0.001 0.000 0.249 110 V C 2.329 178.338 176.094 -0.142 0.000 1.053 110 V CA 1.887 64.215 62.300 0.047 0.000 1.068 110 V CB -0.618 31.302 31.823 0.161 0.000 0.689 110 V HN 0.578 nan 8.190 nan 0.000 0.462 111 K N 0.370 120.516 120.400 -0.423 0.000 2.032 111 K HA -0.215 4.106 4.320 0.001 0.000 0.209 111 K C 2.103 178.477 176.600 -0.376 0.000 1.048 111 K CA 1.672 57.440 56.287 -0.865 0.000 0.927 111 K CB -0.092 31.891 32.500 -0.861 0.000 0.712 111 K HN 0.335 nan 8.250 nan 0.000 0.441 112 E N 0.013 120.097 120.200 -0.193 0.000 2.204 112 E HA -0.124 4.227 4.350 0.001 0.000 0.194 112 E C 1.804 178.354 176.600 -0.083 0.000 0.989 112 E CA 0.999 57.334 56.400 -0.108 0.000 0.824 112 E CB 0.031 29.692 29.700 -0.065 0.000 0.756 112 E HN 0.474 nan 8.360 nan 0.000 0.477 113 A N 0.889 123.675 122.820 -0.057 0.000 1.930 113 A HA -0.031 4.290 4.320 0.001 0.000 0.215 113 A C 2.250 179.926 177.584 0.153 0.000 1.176 113 A CA 0.445 52.497 52.037 0.025 0.000 0.632 113 A CB -0.367 18.589 19.000 -0.074 0.000 0.819 113 A HN 0.118 nan 8.150 nan 0.000 0.445 114 I N -0.177 120.404 120.570 0.017 0.000 2.179 114 I HA -0.261 3.910 4.170 0.001 0.000 0.242 114 I C 2.395 178.359 176.117 -0.255 0.000 1.088 114 I CA 1.151 62.262 61.300 -0.314 0.000 1.357 114 I CB -0.326 37.306 38.000 -0.613 0.000 1.051 114 I HN 0.303 nan 8.210 nan 0.000 0.409 115 L N 0.475 121.592 121.223 -0.176 0.000 2.017 115 L HA -0.231 4.110 4.340 0.001 0.000 0.208 115 L C 2.585 179.350 176.870 -0.175 0.000 1.073 115 L CA 1.638 56.427 54.840 -0.085 0.000 0.745 115 L CB -0.563 41.504 42.059 0.013 0.000 0.894 115 L HN 0.206 nan 8.230 nan 0.000 0.432 116 K N -0.801 119.508 120.400 -0.152 0.000 2.103 116 K HA -0.086 4.235 4.320 0.001 0.000 0.204 116 K C 2.046 178.533 176.600 -0.188 0.000 1.052 116 K CA 1.560 57.725 56.287 -0.203 0.000 0.945 116 K CB -0.285 32.139 32.500 -0.127 0.000 0.722 116 K HN 0.269 nan 8.250 nan 0.000 0.443 117 T N 2.119 116.639 114.554 -0.057 0.000 2.684 117 T HA -0.106 4.245 4.350 0.001 0.000 0.267 117 T C 1.851 176.486 174.700 -0.109 0.000 1.036 117 T CA 0.999 63.115 62.100 0.027 0.000 1.148 117 T CB -0.067 68.990 68.868 0.315 0.000 0.863 117 T HN 0.067 nan 8.240 nan 0.000 0.436 118 I N 1.188 121.637 120.570 -0.201 0.000 2.252 118 I HA -0.082 4.089 4.170 0.001 0.000 0.245 118 I C 2.444 178.384 176.117 -0.296 0.000 1.102 118 I CA 1.292 62.457 61.300 -0.226 0.000 1.385 118 I CB -0.960 36.819 38.000 -0.368 0.000 1.064 118 I HN 0.279 nan 8.210 nan 0.000 0.414 119 K N 1.344 121.297 120.400 -0.744 0.000 2.044 119 K HA -0.219 4.101 4.320 0.001 0.000 0.210 119 K C 1.934 178.222 176.600 -0.521 0.000 1.049 119 K CA 1.837 57.391 56.287 -1.222 0.000 0.927 119 K CB 0.050 31.626 32.500 -1.540 0.000 0.713 119 K HN 0.376 nan 8.250 nan 0.000 0.443 120 E N -0.096 119.899 120.200 -0.342 0.000 2.107 120 E HA -0.124 4.227 4.350 0.001 0.000 0.191 120 E C 2.037 178.554 176.600 -0.138 0.000 0.982 120 E CA 1.043 57.330 56.400 -0.188 0.000 0.809 120 E CB 0.096 29.721 29.700 -0.125 0.000 0.756 120 E HN 0.094 nan 8.360 nan 0.000 0.459 121 V N 1.772 121.579 119.914 -0.178 0.000 2.255 121 V HA -0.235 3.885 4.120 0.001 0.000 0.247 121 V C 2.585 178.630 176.094 -0.082 0.000 1.051 121 V CA 1.953 64.115 62.300 -0.230 0.000 1.018 121 V CB -0.598 31.008 31.823 -0.363 0.000 0.641 121 V HN 0.298 nan 8.190 nan 0.000 0.445 122 V N -1.449 118.466 119.914 0.001 0.000 3.041 122 V HA 0.331 4.452 4.120 0.001 0.000 0.260 122 V C 1.585 177.729 176.094 0.084 0.000 1.105 122 V CA 0.918 63.276 62.300 0.098 0.000 1.125 122 V CB -1.234 30.739 31.823 0.249 0.000 0.730 122 V HN 0.715 nan 8.190 nan 0.000 0.479 123 G N 1.034 109.851 108.800 0.029 0.000 2.651 123 G HA2 -0.343 3.617 3.960 0.001 0.000 0.315 123 G HA3 -0.343 3.617 3.960 0.001 0.000 0.315 123 G C 1.225 176.176 174.900 0.086 0.000 1.258 123 G CA 1.266 46.381 45.100 0.024 0.000 1.002 123 G HN 1.635 nan 8.290 nan 0.000 0.551 124 A N -0.115 122.752 122.820 0.078 0.000 2.216 124 A HA 0.161 4.482 4.320 0.001 0.000 0.214 124 A C 1.941 179.601 177.584 0.128 0.000 1.160 124 A CA 2.122 54.217 52.037 0.097 0.000 0.725 124 A CB -0.295 18.743 19.000 0.064 0.000 0.784 124 A HN 0.592 nan 8.150 nan 0.000 0.472 125 K N -0.709 119.778 120.400 0.145 0.000 2.469 125 K HA 0.023 4.344 4.320 0.001 0.000 0.201 125 K C -0.025 176.698 176.600 0.206 0.000 1.028 125 K CA -0.440 55.932 56.287 0.142 0.000 1.170 125 K CB 0.111 32.678 32.500 0.113 0.000 0.874 125 K HN 0.694 nan 8.250 nan 0.000 0.507 126 W N 2.804 124.126 121.300 0.037 0.000 2.238 126 W HA 0.063 4.724 4.660 0.001 0.000 0.321 126 W C -0.234 176.312 176.519 0.044 0.000 1.293 126 W CA 0.360 57.731 57.345 0.043 0.000 1.204 126 W CB 0.920 30.396 29.460 0.028 0.000 1.167 126 W HN 0.010 nan 8.180 nan 0.000 0.553 127 S N 2.624 118.021 115.700 -0.505 0.000 2.697 127 S HA 0.330 4.801 4.470 0.001 0.000 0.289 127 S C 0.070 174.282 174.600 -0.648 0.000 1.149 127 S CA -0.809 57.152 58.200 -0.398 0.000 0.850 127 S CB 2.236 65.316 63.200 -0.201 0.000 1.151 127 S HN 0.584 nan 8.310 nan 0.000 0.491 128 E N 0.062 120.068 120.200 -0.323 0.000 2.371 128 E HA 0.002 4.352 4.350 0.001 0.000 0.194 128 E C 1.350 177.816 176.600 -0.223 0.000 1.012 128 E CA 0.517 56.765 56.400 -0.253 0.000 0.860 128 E CB 0.003 29.642 29.700 -0.103 0.000 0.811 128 E HN 0.740 nan 8.360 nan 0.000 0.502 129 E N 0.868 120.944 120.200 -0.205 0.000 2.107 129 E HA -0.143 4.208 4.350 0.001 0.000 0.191 129 E C 1.811 178.322 176.600 -0.150 0.000 0.982 129 E CA 0.501 56.819 56.400 -0.138 0.000 0.809 129 E CB -0.001 29.639 29.700 -0.099 0.000 0.756 129 E HN 0.172 nan 8.360 nan 0.000 0.459 130 L N 1.062 122.137 121.223 -0.247 0.000 2.056 130 L HA -0.102 4.239 4.340 0.001 0.000 0.207 130 L C 2.089 178.889 176.870 -0.116 0.000 1.078 130 L CA 1.893 56.628 54.840 -0.175 0.000 0.749 130 L CB -0.670 41.237 42.059 -0.254 0.000 0.901 130 L HN 0.253 nan 8.230 nan 0.000 0.433 131 N N -1.044 117.381 118.700 -0.459 0.000 2.120 131 N HA -0.215 4.525 4.740 0.001 0.000 0.188 131 N C 1.922 177.454 175.510 0.037 0.000 1.024 131 N CA 1.614 54.545 53.050 -0.199 0.000 0.852 131 N CB 0.040 38.424 38.487 -0.173 0.000 1.003 131 N HN 0.586 nan 8.380 nan 0.000 0.424 132 S N 0.014 115.699 115.700 -0.026 0.000 2.414 132 S HA 0.109 4.580 4.470 0.001 0.000 0.227 132 S C 2.189 176.809 174.600 0.033 0.000 1.022 132 S CA 0.706 58.916 58.200 0.016 0.000 0.958 132 S CB -0.187 63.004 63.200 -0.014 0.000 0.797 132 S HN 0.385 nan 8.310 nan 0.000 0.493 133 A N 0.805 123.631 122.820 0.010 0.000 1.898 133 A HA 0.048 4.369 4.320 0.001 0.000 0.216 133 A C 1.885 179.461 177.584 -0.013 0.000 1.181 133 A CA 1.212 53.226 52.037 -0.039 0.000 0.620 133 A CB -1.333 17.606 19.000 -0.102 0.000 0.819 133 A HN 0.751 nan 8.150 nan 0.000 0.442 134 W N 0.276 121.596 121.300 0.032 0.000 2.388 134 W HA -0.078 4.582 4.660 0.001 0.000 0.294 134 W C 2.649 179.216 176.519 0.080 0.000 1.212 134 W CA 1.782 59.170 57.345 0.072 0.000 1.271 134 W CB -0.671 28.853 29.460 0.106 0.000 1.126 134 W HN 0.243 nan 8.180 nan 0.000 0.535 135 T N 0.942 115.667 114.554 0.285 0.000 2.684 135 T HA -0.245 4.106 4.350 0.001 0.000 0.267 135 T C 1.697 176.502 174.700 0.176 0.000 1.036 135 T CA 1.810 64.028 62.100 0.196 0.000 1.148 135 T CB -0.498 68.446 68.868 0.127 0.000 0.863 135 T HN 0.047 nan 8.240 nan 0.000 0.436 136 I N 1.055 121.692 120.570 0.111 0.000 2.202 136 I HA -0.135 4.035 4.170 0.001 0.000 0.242 136 I C 2.863 179.008 176.117 0.046 0.000 1.091 136 I CA 1.062 62.395 61.300 0.056 0.000 1.368 136 I CB -0.414 37.592 38.000 0.009 0.000 1.058 136 I HN 0.185 nan 8.210 nan 0.000 0.410 137 A N -0.058 122.784 122.820 0.036 0.000 1.902 137 A HA -0.282 4.038 4.320 0.001 0.000 0.217 137 A C 2.287 179.905 177.584 0.056 0.000 1.181 137 A CA 1.603 53.632 52.037 -0.013 0.000 0.623 137 A CB -1.005 17.930 19.000 -0.110 0.000 0.818 137 A HN 0.518 nan 8.150 nan 0.000 0.443 138 Y N 0.948 121.278 120.300 0.051 0.000 2.133 138 Y HA -0.194 4.357 4.550 0.001 0.000 0.287 138 Y C 1.885 177.804 175.900 0.031 0.000 1.134 138 Y CA 2.087 60.224 58.100 0.062 0.000 1.133 138 Y CB -0.209 38.311 38.460 0.100 0.000 0.987 138 Y HN 0.326 nan 8.280 nan 0.000 0.502 139 D N -0.029 120.506 120.400 0.225 0.000 2.221 139 D HA -0.151 4.490 4.640 0.001 0.000 0.204 139 D C 1.916 178.192 176.300 -0.040 0.000 0.982 139 D CA 1.308 55.374 54.000 0.110 0.000 0.857 139 D CB -0.058 40.813 40.800 0.117 0.000 0.934 139 D HN 0.474 nan 8.370 nan 0.000 0.475 140 E N -0.116 120.050 120.200 -0.057 0.000 2.122 140 E HA -0.035 4.315 4.350 0.001 0.000 0.190 140 E C 2.142 178.664 176.600 -0.130 0.000 0.977 140 E CA 0.039 56.386 56.400 -0.087 0.000 0.820 140 E CB -0.177 29.479 29.700 -0.073 0.000 0.770 140 E HN 0.257 nan 8.360 nan 0.000 0.462 141 L N 0.766 121.891 121.223 -0.163 0.000 2.109 141 L HA 0.068 4.409 4.340 0.001 0.000 0.207 141 L C 2.117 178.838 176.870 -0.249 0.000 1.086 141 L CA 1.771 56.499 54.840 -0.188 0.000 0.760 141 L CB -0.429 41.519 42.059 -0.185 0.000 0.910 141 L HN 0.004 nan 8.230 nan 0.000 0.437 142 A N -0.367 122.237 122.820 -0.360 0.000 2.015 142 A HA -0.097 4.224 4.320 0.001 0.000 0.219 142 A C 2.245 179.585 177.584 -0.407 0.000 1.163 142 A CA 1.668 53.441 52.037 -0.441 0.000 0.646 142 A CB -0.838 17.862 19.000 -0.500 0.000 0.806 142 A HN 0.516 nan 8.150 nan 0.000 0.448 143 I N -0.424 119.988 120.570 -0.264 0.000 2.286 143 I HA -0.217 3.954 4.170 0.001 0.000 0.248 143 I C 2.281 178.287 176.117 -0.185 0.000 1.115 143 I CA 1.071 62.244 61.300 -0.211 0.000 1.392 143 I CB -0.156 37.763 38.000 -0.135 0.000 1.065 143 I HN 0.172 nan 8.210 nan 0.000 0.418 144 V N 0.972 120.790 119.914 -0.159 0.000 2.307 144 V HA -0.271 3.850 4.120 0.001 0.000 0.245 144 V C 2.262 178.288 176.094 -0.114 0.000 1.045 144 V CA 1.758 63.987 62.300 -0.118 0.000 1.024 144 V CB -0.392 31.371 31.823 -0.099 0.000 0.651 144 V HN 0.313 nan 8.190 nan 0.000 0.449 145 I N -0.281 120.204 120.570 -0.141 0.000 2.142 145 I HA -0.267 3.904 4.170 0.001 0.000 0.240 145 I C 2.567 178.607 176.117 -0.129 0.000 1.078 145 I CA 1.666 62.908 61.300 -0.096 0.000 1.343 145 I CB -0.452 37.515 38.000 -0.055 0.000 1.046 145 I HN 0.232 nan 8.210 nan 0.000 0.405 146 K N 0.711 120.934 120.400 -0.295 0.000 2.228 146 K HA -0.265 4.055 4.320 0.001 0.000 0.205 146 K C 2.096 178.619 176.600 -0.127 0.000 1.045 146 K CA 1.534 57.655 56.287 -0.276 0.000 0.931 146 K CB -0.112 32.142 32.500 -0.409 0.000 0.727 146 K HN 0.211 nan 8.250 nan 0.000 0.458 147 K N 0.426 120.762 120.400 -0.108 0.000 2.044 147 K HA -0.110 4.211 4.320 0.001 0.000 0.204 147 K C 1.710 178.290 176.600 -0.033 0.000 1.049 147 K CA 1.076 57.325 56.287 -0.064 0.000 0.945 147 K CB 0.233 32.693 32.500 -0.067 0.000 0.724 147 K HN -0.016 nan 8.250 nan 0.000 0.440 148 E N 0.868 121.053 120.200 -0.025 0.000 2.051 148 E HA -0.201 4.150 4.350 0.001 0.000 0.192 148 E C 2.047 178.660 176.600 0.021 0.000 0.991 148 E CA 1.301 57.703 56.400 0.003 0.000 0.799 148 E CB -0.300 29.407 29.700 0.012 0.000 0.748 148 E HN 0.384 nan 8.360 nan 0.000 0.449 149 M N 1.032 120.655 119.600 0.038 0.000 2.204 149 M HA -0.254 4.227 4.480 0.001 0.000 0.255 149 M C 1.488 177.812 176.300 0.041 0.000 1.073 149 M CA 1.992 57.330 55.300 0.064 0.000 1.084 149 M CB -0.524 32.132 32.600 0.093 0.000 1.289 149 M HN -0.052 nan 8.290 nan 0.000 0.419 150 D N -0.117 120.294 120.400 0.018 0.000 2.371 150 D HA -0.081 4.559 4.640 0.001 0.000 0.221 150 D C 1.024 177.330 176.300 0.010 0.000 0.986 150 D CA 0.871 54.879 54.000 0.013 0.000 0.899 150 D CB -0.377 40.422 40.800 -0.001 0.000 0.902 150 D HN 0.380 nan 8.370 nan 0.000 0.530 151 D N -0.496 119.910 120.400 0.009 0.000 2.354 151 D HA 0.137 4.778 4.640 0.001 0.000 0.209 151 D C 1.621 177.929 176.300 0.013 0.000 1.015 151 D CA 0.305 54.310 54.000 0.007 0.000 0.867 151 D CB 0.166 40.967 40.800 0.002 0.000 0.933 151 D HN 0.153 nan 8.370 nan 0.000 0.520 152 A N -0.337 122.495 122.820 0.020 0.000 2.220 152 A HA 0.684 5.005 4.320 0.001 0.000 0.211 152 A C 0.867 178.465 177.584 0.022 0.000 1.176 152 A CA 0.720 52.770 52.037 0.023 0.000 0.834 152 A CB 0.429 19.448 19.000 0.032 0.000 0.868 152 A HN 0.171 nan 8.150 nan 0.000 0.488 153 A N 0.000 122.834 122.820 0.023 0.000 2.254 153 A HA 0.000 4.321 4.320 0.001 0.000 0.244 153 A CA 0.000 52.050 52.037 0.022 0.000 0.836 153 A CB 0.000 19.016 19.000 0.027 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486