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 1x1r_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLPTYKLVVV GDGGVGKSAL TIQFFQKIFV PDYDPTIEDS YLKHTEIDNQ DATA SEQUENCE WAILDVLDTA GQEEFSAMRE QYMRTGDGFL IVYSVTDKAS FEHVDRFHQL DATA SEQUENCE ILRVKDRESF PMILVANKVD LMHLRKVTRD QGKEMATKYN IPYIETSAKD DATA SEQUENCE PPLNVDKTFH DLVRVIRQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.511 175.510 0.002 0.000 1.280 10 N CA 0.000 53.053 53.050 0.005 0.000 0.885 10 N CB 0.000 38.488 38.487 0.001 0.000 1.341 11 L N 3.817 125.041 121.223 0.002 0.000 2.369 11 L HA 0.410 4.794 4.340 0.072 0.000 0.279 11 L C -1.554 175.265 176.870 -0.085 0.000 1.108 11 L CA -0.990 53.846 54.840 -0.007 0.000 0.852 11 L CB 0.028 42.103 42.059 0.028 0.000 1.169 11 L HN 0.365 nan 8.230 nan 0.000 0.452 12 P HA 0.262 nan 4.420 nan 0.000 0.281 12 P C -0.930 176.109 177.300 -0.434 0.000 1.249 12 P CA -0.510 62.407 63.100 -0.304 0.000 0.810 12 P CB 0.887 32.334 31.700 -0.422 0.000 1.008 13 T N 2.197 116.530 114.554 -0.367 0.000 2.795 13 T HA 0.359 4.753 4.350 0.072 0.000 0.282 13 T C -0.708 173.791 174.700 -0.335 0.000 0.980 13 T CA 0.060 61.984 62.100 -0.293 0.000 1.012 13 T CB 0.035 68.828 68.868 -0.124 0.000 0.936 13 T HN 0.163 nan 8.240 nan 0.000 0.457 14 Y N 2.268 122.598 120.300 0.050 0.000 2.369 14 Y HA 0.396 4.988 4.550 0.071 0.000 0.337 14 Y C 0.547 176.500 175.900 0.087 0.000 0.961 14 Y CA -1.203 56.932 58.100 0.058 0.000 1.186 14 Y CB 0.898 39.393 38.460 0.058 0.000 1.139 14 Y HN 0.428 nan 8.280 nan 0.000 0.494 15 K N 5.269 125.793 120.400 0.207 0.000 2.267 15 K HA 0.509 4.873 4.320 0.072 0.000 0.282 15 K C -1.386 175.301 176.600 0.144 0.000 1.078 15 K CA -0.181 56.214 56.287 0.181 0.000 0.903 15 K CB 0.207 32.763 32.500 0.094 0.000 1.111 15 K HN 0.711 nan 8.250 nan 0.000 0.475 16 L N 4.500 125.829 121.223 0.175 0.000 2.329 16 L HA 0.517 4.900 4.340 0.072 0.000 0.279 16 L C -0.765 176.125 176.870 0.033 0.000 1.014 16 L CA -1.347 53.533 54.840 0.066 0.000 0.814 16 L CB 1.926 44.081 42.059 0.159 0.000 1.257 16 L HN 0.272 nan 8.230 nan 0.000 0.424 17 V N 3.374 123.199 119.914 -0.149 0.000 2.487 17 V HA 0.369 4.533 4.120 0.072 0.000 0.298 17 V C -0.076 176.034 176.094 0.027 0.000 1.028 17 V CA -0.698 61.557 62.300 -0.075 0.000 0.860 17 V CB 2.172 33.912 31.823 -0.139 0.000 0.991 17 V HN 0.439 nan 8.190 nan 0.000 0.427 18 V N 6.084 126.028 119.914 0.051 0.000 2.333 18 V HA 0.564 4.727 4.120 0.072 0.000 0.274 18 V C 0.089 176.196 176.094 0.021 0.000 1.028 18 V CA -0.377 61.939 62.300 0.028 0.000 0.851 18 V CB 1.330 33.180 31.823 0.045 0.000 1.000 18 V HN 0.762 nan 8.190 nan 0.000 0.456 19 V N 2.173 122.066 119.914 -0.034 0.000 3.046 19 V HA 1.165 5.329 4.120 0.072 0.000 0.316 19 V C 0.092 175.883 176.094 -0.504 0.000 1.104 19 V CA -0.080 62.107 62.300 -0.188 0.000 1.006 19 V CB 1.652 33.419 31.823 -0.093 0.000 1.058 19 V HN 1.393 nan 8.190 nan 0.000 0.440 20 G N 0.794 109.043 108.800 -0.919 0.000 2.353 20 G HA2 0.281 4.284 3.960 0.072 0.000 0.308 20 G HA3 0.281 4.284 3.960 0.072 0.000 0.308 20 G C -1.611 173.161 174.900 -0.213 0.000 1.418 20 G CA -0.635 43.939 45.100 -0.876 0.000 0.966 20 G HN 0.934 nan 8.290 nan 0.000 0.638 21 D N -0.125 120.354 120.400 0.132 0.000 2.390 21 D HA 0.443 5.126 4.640 0.072 0.000 0.236 21 D C 1.391 177.795 176.300 0.173 0.000 1.189 21 D CA 1.259 55.432 54.000 0.289 0.000 0.887 21 D CB 0.577 41.581 40.800 0.339 0.000 1.198 21 D HN 0.806 nan 8.370 nan 0.000 0.444 22 G N -0.668 108.236 108.800 0.173 0.000 2.414 22 G HA2 0.362 4.365 3.960 0.072 0.000 0.236 22 G HA3 0.362 4.365 3.960 0.072 0.000 0.236 22 G C 1.049 176.024 174.900 0.125 0.000 1.293 22 G CA 0.076 45.256 45.100 0.134 0.000 0.869 22 G HN 0.791 nan 8.290 nan 0.000 0.556 23 G N -0.215 108.652 108.800 0.111 0.000 2.176 23 G HA2 -0.218 3.785 3.960 0.072 0.000 0.253 23 G HA3 -0.218 3.785 3.960 0.072 0.000 0.253 23 G C 1.242 176.203 174.900 0.103 0.000 0.979 23 G CA 0.870 46.034 45.100 0.106 0.000 0.641 23 G HN 1.975 nan 8.290 nan 0.000 0.530 24 V N -2.320 117.652 119.914 0.097 0.000 2.951 24 V HA 0.550 4.714 4.120 0.072 0.000 0.255 24 V C 1.897 178.026 176.094 0.059 0.000 1.088 24 V CA 1.778 64.126 62.300 0.080 0.000 1.109 24 V CB -0.027 31.844 31.823 0.080 0.000 0.724 24 V HN 2.256 nan 8.190 nan 0.000 0.471 25 G N 0.186 109.032 108.800 0.076 0.000 2.145 25 G HA2 -0.190 3.813 3.960 0.072 0.000 0.145 25 G HA3 -0.190 3.813 3.960 0.072 0.000 0.145 25 G C 0.526 175.468 174.900 0.069 0.000 1.017 25 G CA 0.244 45.397 45.100 0.087 0.000 0.682 25 G HN 0.465 nan 8.290 nan 0.000 0.504 26 K N 0.540 120.975 120.400 0.058 0.000 2.032 26 K HA -0.074 4.290 4.320 0.072 0.000 0.209 26 K C 2.586 179.227 176.600 0.069 0.000 1.048 26 K CA 1.807 58.125 56.287 0.052 0.000 0.927 26 K CB -0.246 32.281 32.500 0.045 0.000 0.712 26 K HN 0.315 nan 8.250 nan 0.000 0.441 27 S N 0.919 116.664 115.700 0.075 0.000 2.355 27 S HA -0.117 4.396 4.470 0.072 0.000 0.222 27 S C 2.209 176.786 174.600 -0.038 0.000 1.031 27 S CA 1.150 59.356 58.200 0.009 0.000 0.993 27 S CB -0.269 62.976 63.200 0.074 0.000 0.859 27 S HN 0.443 nan 8.310 nan 0.000 0.453 28 A N 1.440 124.283 122.820 0.039 0.000 1.940 28 A HA -0.047 4.316 4.320 0.072 0.000 0.219 28 A C 2.128 179.784 177.584 0.119 0.000 1.176 28 A CA 1.230 53.318 52.037 0.085 0.000 0.631 28 A CB -0.756 18.391 19.000 0.244 0.000 0.814 28 A HN 0.446 nan 8.150 nan 0.000 0.446 29 L N -0.987 120.305 121.223 0.115 0.000 2.056 29 L HA -0.145 4.239 4.340 0.072 0.000 0.207 29 L C 2.808 179.790 176.870 0.188 0.000 1.078 29 L CA 1.768 56.697 54.840 0.147 0.000 0.749 29 L CB -0.796 41.333 42.059 0.116 0.000 0.901 29 L HN 0.345 nan 8.230 nan 0.000 0.433 30 T N 0.037 114.669 114.554 0.131 0.000 2.777 30 T HA -0.108 4.286 4.350 0.072 0.000 0.266 30 T C 1.906 176.544 174.700 -0.103 0.000 1.040 30 T CA 1.241 63.363 62.100 0.037 0.000 1.141 30 T CB -0.162 68.669 68.868 -0.061 0.000 0.868 30 T HN 0.178 nan 8.240 nan 0.000 0.444 31 I N 0.958 121.447 120.570 -0.134 0.000 2.252 31 I HA -0.179 4.034 4.170 0.072 0.000 0.245 31 I C 2.804 178.910 176.117 -0.018 0.000 1.102 31 I CA 1.092 62.324 61.300 -0.114 0.000 1.385 31 I CB -0.349 37.556 38.000 -0.158 0.000 1.064 31 I HN 0.177 nan 8.210 nan 0.000 0.414 32 Q N 1.058 120.878 119.800 0.034 0.000 2.096 32 Q HA -0.261 4.122 4.340 0.072 0.000 0.204 32 Q C 2.081 178.085 176.000 0.007 0.000 0.982 32 Q CA 2.002 57.839 55.803 0.056 0.000 0.850 32 Q CB -0.597 28.207 28.738 0.110 0.000 0.901 32 Q HN 0.526 nan 8.270 nan 0.000 0.422 33 F N -1.011 118.816 119.950 -0.206 0.000 2.102 33 F HA -0.183 4.387 4.527 0.072 0.000 0.298 33 F C 1.316 176.819 175.800 -0.495 0.000 1.105 33 F CA 1.408 59.139 58.000 -0.449 0.000 1.239 33 F CB -0.081 38.363 39.000 -0.926 0.000 0.991 33 F HN 0.146 nan 8.300 nan 0.000 0.474 34 F N -0.478 119.229 119.950 -0.405 0.000 2.387 34 F HA -0.007 4.563 4.527 0.071 0.000 0.294 34 F C 2.139 177.806 175.800 -0.221 0.000 1.093 34 F CA 0.710 58.477 58.000 -0.388 0.000 1.420 34 F CB -0.192 38.643 39.000 -0.275 0.000 1.086 34 F HN -0.050 nan 8.300 nan 0.000 0.531 35 Q N -0.107 119.699 119.800 0.011 0.000 2.246 35 Q HA 0.097 4.481 4.340 0.072 0.000 0.222 35 Q C 0.215 176.206 176.000 -0.014 0.000 0.851 35 Q CA 0.168 55.982 55.803 0.017 0.000 0.945 35 Q CB 0.514 29.279 28.738 0.046 0.000 1.122 35 Q HN 0.316 nan 8.270 nan 0.000 0.508 36 K N 0.851 121.227 120.400 -0.040 0.000 3.069 36 K HA -0.194 4.169 4.320 0.072 0.000 0.267 36 K C 0.000 176.611 176.600 0.017 0.000 1.082 36 K CA 0.768 57.040 56.287 -0.025 0.000 0.782 36 K CB -2.243 30.232 32.500 -0.043 0.000 1.230 36 K HN 0.383 nan 8.250 nan 0.000 0.488 37 I N -3.839 116.754 120.570 0.040 0.000 2.865 37 I HA 0.571 4.785 4.170 0.072 0.000 0.302 37 I C -0.269 175.927 176.117 0.132 0.000 1.140 37 I CA -1.440 59.905 61.300 0.075 0.000 1.021 37 I CB 1.403 39.432 38.000 0.048 0.000 1.233 37 I HN -0.127 nan 8.210 nan 0.000 0.427 38 F N 5.565 125.519 119.950 0.005 0.000 2.424 38 F HA 0.622 5.192 4.527 0.071 0.000 0.356 38 F C -0.718 175.097 175.800 0.025 0.000 1.110 38 F CA -0.613 57.394 58.000 0.012 0.000 1.161 38 F CB 1.195 40.202 39.000 0.013 0.000 1.115 38 F HN 0.252 nan 8.300 nan 0.000 0.507 39 V N 9.101 128.700 119.914 -0.525 0.000 2.313 39 V HA 0.322 4.486 4.120 0.072 0.000 0.278 39 V C -1.970 173.668 176.094 -0.759 0.000 1.017 39 V CA -1.543 60.476 62.300 -0.468 0.000 0.823 39 V CB 0.813 32.533 31.823 -0.172 0.000 1.010 39 V HN 0.643 nan 8.190 nan 0.000 0.443 40 P HA 0.249 nan 4.420 nan 0.000 0.274 40 P C -0.223 176.982 177.300 -0.159 0.000 1.231 40 P CA -0.016 62.762 63.100 -0.537 0.000 0.790 40 P CB 0.598 32.143 31.700 -0.258 0.000 0.951 41 D N -1.185 119.189 120.400 -0.043 0.000 2.701 41 D HA -0.248 4.435 4.640 0.072 0.000 0.235 41 D C -0.072 176.250 176.300 0.036 0.000 1.155 41 D CA 0.899 54.910 54.000 0.018 0.000 0.649 41 D CB -1.798 39.008 40.800 0.009 0.000 1.050 41 D HN 0.472 nan 8.370 nan 0.000 0.425 42 Y N 1.596 121.862 120.300 -0.058 0.000 2.597 42 Y HA 0.013 4.603 4.550 0.067 0.000 0.336 42 Y C 1.007 176.907 175.900 -0.001 0.000 1.216 42 Y CA -0.036 58.045 58.100 -0.032 0.000 1.463 42 Y CB 0.496 38.943 38.460 -0.022 0.000 1.303 42 Y HN -0.024 nan 8.280 nan 0.000 0.576 43 D N 7.577 127.575 120.400 -0.670 0.000 2.662 43 D HA -0.085 4.598 4.640 0.072 0.000 0.237 43 D C -1.773 174.418 176.300 -0.181 0.000 1.154 43 D CA -0.565 53.195 54.000 -0.399 0.000 0.861 43 D CB 1.221 41.745 40.800 -0.459 0.000 1.146 43 D HN 0.447 nan 8.370 nan 0.000 0.518 44 P HA -0.092 nan 4.420 nan 0.000 0.222 44 P C 1.028 178.360 177.300 0.053 0.000 1.147 44 P CA 1.272 64.394 63.100 0.037 0.000 0.790 44 P CB 0.172 31.896 31.700 0.039 0.000 0.780 45 T N -5.078 109.487 114.554 0.020 0.000 3.054 45 T HA 0.234 4.628 4.350 0.072 0.000 0.255 45 T C 0.641 175.371 174.700 0.051 0.000 1.035 45 T CA -0.172 61.958 62.100 0.049 0.000 0.941 45 T CB -0.474 68.419 68.868 0.043 0.000 1.026 45 T HN -0.064 nan 8.240 nan 0.000 0.533 46 I N 2.390 122.977 120.570 0.028 0.000 2.396 46 I HA 0.272 4.486 4.170 0.072 0.000 0.289 46 I C 0.236 176.439 176.117 0.143 0.000 1.056 46 I CA -0.353 60.980 61.300 0.056 0.000 1.365 46 I CB 0.970 38.962 38.000 -0.013 0.000 1.407 46 I HN 0.274 nan 8.210 nan 0.000 0.509 47 E N 6.558 126.820 120.200 0.103 0.000 2.113 47 E HA 0.230 4.623 4.350 0.072 0.000 0.273 47 E C -1.336 175.295 176.600 0.051 0.000 0.924 47 E CA -0.688 55.767 56.400 0.091 0.000 0.764 47 E CB 0.938 30.677 29.700 0.067 0.000 1.104 47 E HN 0.452 nan 8.360 nan 0.000 0.406 48 D N 2.389 122.822 120.400 0.056 0.000 2.248 48 D HA 0.235 4.918 4.640 0.072 0.000 0.246 48 D C -0.533 175.697 176.300 -0.118 0.000 1.027 48 D CA -0.351 53.602 54.000 -0.078 0.000 0.853 48 D CB 1.978 42.691 40.800 -0.145 0.000 1.243 48 D HN 0.445 nan 8.370 nan 0.000 0.462 49 S N 0.648 116.198 115.700 -0.250 0.000 2.621 49 S HA 0.730 5.243 4.470 0.072 0.000 0.302 49 S C -1.112 173.223 174.600 -0.441 0.000 1.093 49 S CA -0.641 57.445 58.200 -0.191 0.000 1.017 49 S CB 1.205 64.349 63.200 -0.094 0.000 1.077 49 S HN 0.360 nan 8.310 nan 0.000 0.517 50 Y N 0.382 120.516 120.300 -0.278 0.000 2.457 50 Y HA 0.677 5.267 4.550 0.067 0.000 0.343 50 Y C -0.602 175.135 175.900 -0.272 0.000 0.994 50 Y CA -1.147 56.623 58.100 -0.550 0.000 1.031 50 Y CB 1.927 39.485 38.460 -1.504 0.000 1.246 50 Y HN 0.657 nan 8.280 nan 0.000 0.449 51 L N 5.138 126.359 121.223 -0.002 0.000 2.409 51 L HA 0.658 5.041 4.340 0.072 0.000 0.272 51 L C -1.426 175.597 176.870 0.254 0.000 0.980 51 L CA -0.595 54.343 54.840 0.164 0.000 0.826 51 L CB 1.767 43.893 42.059 0.112 0.000 1.268 51 L HN 0.944 nan 8.230 nan 0.000 0.407 52 K N 2.150 122.759 120.400 0.347 0.000 2.562 52 K HA 0.469 4.832 4.320 0.072 0.000 0.267 52 K C -1.543 175.242 176.600 0.307 0.000 0.938 52 K CA -0.817 55.679 56.287 0.348 0.000 0.840 52 K CB 1.590 34.324 32.500 0.389 0.000 1.390 52 K HN 0.492 nan 8.250 nan 0.000 0.428 53 H N 0.438 119.637 119.070 0.215 0.000 2.683 53 H HA 0.393 4.993 4.556 0.072 0.000 0.339 53 H C -0.460 175.088 175.328 0.366 0.000 1.081 53 H CA 0.724 56.945 56.048 0.288 0.000 1.432 53 H CB 1.661 31.572 29.762 0.248 0.000 1.462 53 H HN 0.685 nan 8.280 nan 0.000 0.557 54 T N 1.754 116.572 114.554 0.440 0.000 2.853 54 T HA 0.247 4.640 4.350 0.072 0.000 0.311 54 T C -1.321 173.220 174.700 -0.265 0.000 1.307 54 T CA -0.879 61.297 62.100 0.127 0.000 1.019 54 T CB 1.256 70.154 68.868 0.049 0.000 1.264 54 T HN 0.672 nan 8.240 nan 0.000 0.497 55 E N 2.427 122.155 120.200 -0.787 0.000 2.151 55 E HA 0.606 4.999 4.350 0.072 0.000 0.275 55 E C -1.015 175.244 176.600 -0.568 0.000 0.936 55 E CA -0.564 55.228 56.400 -1.012 0.000 0.777 55 E CB 0.824 29.567 29.700 -1.595 0.000 1.108 55 E HN 0.486 nan 8.360 nan 0.000 0.401 56 I N 3.944 124.255 120.570 -0.431 0.000 2.447 56 I HA 0.154 4.368 4.170 0.072 0.000 0.287 56 I C -0.681 175.275 176.117 -0.268 0.000 1.023 56 I CA -0.674 60.372 61.300 -0.424 0.000 1.083 56 I CB 1.777 39.536 38.000 -0.401 0.000 1.245 56 I HN 0.570 nan 8.210 nan 0.000 0.434 57 D N 5.428 125.691 120.400 -0.228 0.000 2.686 57 D HA -0.235 4.448 4.640 0.072 0.000 0.235 57 D C 0.147 176.374 176.300 -0.122 0.000 1.160 57 D CA 0.790 54.708 54.000 -0.136 0.000 0.645 57 D CB -0.986 39.757 40.800 -0.096 0.000 1.039 57 D HN 0.823 nan 8.370 nan 0.000 0.423 58 N N -0.754 117.845 118.700 -0.169 0.000 2.741 58 N HA -0.248 4.536 4.740 0.072 0.000 0.250 58 N C -0.561 174.886 175.510 -0.104 0.000 1.115 58 N CA 1.127 54.094 53.050 -0.139 0.000 0.724 58 N CB -0.697 37.754 38.487 -0.061 0.000 1.090 58 N HN 0.615 nan 8.380 nan 0.000 0.558 59 Q N -0.617 119.092 119.800 -0.151 0.000 2.304 59 Q HA 0.345 4.728 4.340 0.072 0.000 0.270 59 Q C -0.870 175.084 176.000 -0.078 0.000 1.035 59 Q CA -0.567 55.215 55.803 -0.035 0.000 0.781 59 Q CB 1.149 29.900 28.738 0.022 0.000 1.261 59 Q HN 0.174 nan 8.270 nan 0.000 0.444 60 W N 1.611 122.937 121.300 0.043 0.000 2.218 60 W HA 0.592 5.295 4.660 0.072 0.000 0.326 60 W C 0.244 176.789 176.519 0.043 0.000 1.276 60 W CA 0.070 57.447 57.345 0.054 0.000 1.210 60 W CB 1.049 30.551 29.460 0.069 0.000 1.143 60 W HN 0.657 nan 8.180 nan 0.000 0.563 61 A N 2.774 125.764 122.820 0.284 0.000 2.609 61 A HA 0.769 5.133 4.320 0.072 0.000 0.291 61 A C -1.575 176.031 177.584 0.037 0.000 1.096 61 A CA -0.899 51.200 52.037 0.103 0.000 0.684 61 A CB 1.012 20.121 19.000 0.182 0.000 1.282 61 A HN 0.511 nan 8.150 nan 0.000 0.412 62 I N 1.213 121.702 120.570 -0.136 0.000 2.336 62 I HA 0.336 4.549 4.170 0.072 0.000 0.292 62 I C -0.748 175.398 176.117 0.049 0.000 0.991 62 I CA -0.289 60.924 61.300 -0.146 0.000 1.227 62 I CB 1.266 39.093 38.000 -0.289 0.000 1.366 62 I HN 0.423 nan 8.210 nan 0.000 0.466 63 L N 5.652 126.987 121.223 0.187 0.000 2.282 63 L HA 0.420 4.803 4.340 0.072 0.000 0.288 63 L C -0.589 176.471 176.870 0.315 0.000 1.033 63 L CA -0.433 54.588 54.840 0.302 0.000 0.807 63 L CB 1.277 43.573 42.059 0.395 0.000 1.209 63 L HN 0.529 nan 8.230 nan 0.000 0.423 64 D N 3.435 124.009 120.400 0.291 0.000 2.454 64 D HA 0.388 5.072 4.640 0.072 0.000 0.247 64 D C -1.132 175.387 176.300 0.364 0.000 1.129 64 D CA -0.249 53.929 54.000 0.295 0.000 0.877 64 D CB 1.695 42.631 40.800 0.228 0.000 1.082 64 D HN 0.068 nan 8.370 nan 0.000 0.537 65 V N 4.324 124.441 119.914 0.337 0.000 2.448 65 V HA 0.397 4.561 4.120 0.072 0.000 0.295 65 V C -0.204 175.953 176.094 0.106 0.000 1.025 65 V CA -0.955 61.520 62.300 0.292 0.000 0.859 65 V CB 1.609 33.695 31.823 0.438 0.000 0.988 65 V HN 0.476 nan 8.190 nan 0.000 0.431 66 L N 4.231 125.389 121.223 -0.108 0.000 2.272 66 L HA 0.580 4.964 4.340 0.072 0.000 0.289 66 L C -0.229 176.609 176.870 -0.054 0.000 1.032 66 L CA -0.003 54.645 54.840 -0.319 0.000 0.810 66 L CB 1.320 42.847 42.059 -0.886 0.000 1.205 66 L HN 0.723 nan 8.230 nan 0.000 0.422 67 D N 3.368 123.795 120.400 0.046 0.000 2.441 67 D HA 0.169 4.852 4.640 0.072 0.000 0.221 67 D C -0.104 176.235 176.300 0.065 0.000 1.156 67 D CA -0.184 53.873 54.000 0.094 0.000 0.896 67 D CB 0.535 41.436 40.800 0.168 0.000 1.028 67 D HN 0.645 nan 8.370 nan 0.000 0.509 68 T N 0.838 115.421 114.554 0.050 0.000 2.926 68 T HA 0.591 4.984 4.350 0.072 0.000 0.307 68 T C 0.087 174.841 174.700 0.092 0.000 1.059 68 T CA -0.651 61.487 62.100 0.063 0.000 1.122 68 T CB 1.383 70.301 68.868 0.083 0.000 0.972 68 T HN 0.464 nan 8.240 nan 0.000 0.545 69 A N 1.486 124.366 122.820 0.100 0.000 2.589 69 A HA 0.862 5.225 4.320 0.072 0.000 0.296 69 A C 0.451 178.102 177.584 0.112 0.000 1.062 69 A CA -0.139 51.966 52.037 0.113 0.000 0.686 69 A CB 0.964 20.040 19.000 0.125 0.000 1.282 69 A HN 2.363 nan 8.150 nan 0.000 0.404 70 G N 0.565 109.434 108.800 0.116 0.000 2.645 70 G HA2 0.043 4.046 3.960 0.072 0.000 0.246 70 G HA3 0.043 4.046 3.960 0.072 0.000 0.246 70 G C -0.350 174.612 174.900 0.104 0.000 1.322 70 G CA 0.324 45.500 45.100 0.126 0.000 0.898 70 G HN 1.307 nan 8.290 nan 0.000 0.573 71 Q N 0.772 120.632 119.800 0.099 0.000 2.288 71 Q HA 0.442 4.825 4.340 0.072 0.000 0.254 71 Q C 1.655 177.603 176.000 -0.085 0.000 0.932 71 Q CA 0.533 56.303 55.803 -0.056 0.000 0.902 71 Q CB 1.171 29.742 28.738 -0.278 0.000 1.203 71 Q HN 0.826 nan 8.270 nan 0.000 0.415 72 E N 2.407 122.554 120.200 -0.088 0.000 2.160 72 E HA -0.291 4.102 4.350 0.072 0.000 0.195 72 E C 0.859 177.401 176.600 -0.097 0.000 0.991 72 E CA 1.504 57.875 56.400 -0.050 0.000 0.810 72 E CB -0.009 29.671 29.700 -0.033 0.000 0.742 72 E HN 0.723 nan 8.360 nan 0.000 0.466 73 E N 0.435 120.475 120.200 -0.267 0.000 2.478 73 E HA -0.131 4.262 4.350 0.072 0.000 0.198 73 E C 0.736 177.235 176.600 -0.168 0.000 1.046 73 E CA 0.511 56.739 56.400 -0.286 0.000 0.870 73 E CB -0.139 29.314 29.700 -0.412 0.000 0.818 73 E HN 0.401 nan 8.360 nan 0.000 0.527 74 F N 1.139 121.105 119.950 0.027 0.000 2.661 74 F HA 0.283 4.849 4.527 0.064 0.000 0.306 74 F C 0.801 176.619 175.800 0.030 0.000 1.094 74 F CA -0.989 57.026 58.000 0.025 0.000 1.254 74 F CB 0.330 39.343 39.000 0.022 0.000 1.040 74 F HN -0.159 nan 8.300 nan 0.000 0.562 75 S N 0.334 116.134 115.700 0.167 0.000 2.442 75 S HA 0.652 5.166 4.470 0.072 0.000 0.297 75 S C 1.159 175.824 174.600 0.107 0.000 1.131 75 S CA -0.004 58.271 58.200 0.126 0.000 1.092 75 S CB 1.381 64.642 63.200 0.100 0.000 0.998 75 S HN 0.211 nan 8.310 nan 0.000 0.478 76 A N 5.344 128.223 122.820 0.100 0.000 1.969 76 A HA 0.056 4.419 4.320 0.072 0.000 0.218 76 A C 1.823 179.470 177.584 0.105 0.000 1.169 76 A CA 1.114 53.204 52.037 0.089 0.000 0.635 76 A CB -0.349 18.696 19.000 0.074 0.000 0.810 76 A HN 0.872 nan 8.150 nan 0.000 0.445 77 M N -2.420 117.260 119.600 0.133 0.000 2.367 77 M HA 0.159 4.682 4.480 0.072 0.000 0.256 77 M C 1.930 178.393 176.300 0.272 0.000 1.091 77 M CA 0.218 55.649 55.300 0.218 0.000 1.049 77 M CB 0.244 33.009 32.600 0.275 0.000 1.406 77 M HN 0.294 nan 8.290 nan 0.000 0.498 78 R N 1.691 122.297 120.500 0.176 0.000 2.083 78 R HA -0.159 4.225 4.340 0.072 0.000 0.237 78 R C 2.091 178.499 176.300 0.181 0.000 1.137 78 R CA 1.809 58.012 56.100 0.172 0.000 0.951 78 R CB -0.399 29.969 30.300 0.113 0.000 0.851 78 R HN 0.276 nan 8.270 nan 0.000 0.434 79 E N 0.389 120.665 120.200 0.126 0.000 2.058 79 E HA -0.270 4.124 4.350 0.072 0.000 0.194 79 E C 1.788 178.443 176.600 0.093 0.000 0.997 79 E CA 2.044 58.498 56.400 0.091 0.000 0.801 79 E CB -0.048 29.685 29.700 0.056 0.000 0.746 79 E HN 0.635 nan 8.360 nan 0.000 0.450 80 Q N -0.879 118.973 119.800 0.087 0.000 2.119 80 Q HA -0.140 4.244 4.340 0.072 0.000 0.201 80 Q C 2.047 178.048 176.000 0.003 0.000 0.972 80 Q CA 1.633 57.444 55.803 0.015 0.000 0.847 80 Q CB -1.028 27.683 28.738 -0.045 0.000 0.903 80 Q HN 0.311 nan 8.270 nan 0.000 0.433 81 Y N 0.089 120.421 120.300 0.053 0.000 2.181 81 Y HA -0.103 4.493 4.550 0.076 0.000 0.288 81 Y C 2.231 178.180 175.900 0.082 0.000 1.146 81 Y CA 1.348 59.480 58.100 0.052 0.000 1.164 81 Y CB -0.086 38.408 38.460 0.057 0.000 0.982 81 Y HN 0.141 nan 8.280 nan 0.000 0.515 82 M N -0.507 119.264 119.600 0.285 0.000 2.117 82 M HA -0.200 4.324 4.480 0.072 0.000 0.262 82 M C 2.257 178.684 176.300 0.212 0.000 1.065 82 M CA 1.574 57.061 55.300 0.312 0.000 1.114 82 M CB -1.062 31.664 32.600 0.210 0.000 1.361 82 M HN 0.230 nan 8.290 nan 0.000 0.408 83 R N 0.160 120.723 120.500 0.104 0.000 2.073 83 R HA -0.095 4.288 4.340 0.072 0.000 0.229 83 R C 1.814 178.130 176.300 0.027 0.000 1.120 83 R CA 1.915 58.037 56.100 0.037 0.000 0.967 83 R CB -0.030 30.280 30.300 0.016 0.000 0.862 83 R HN 0.467 nan 8.270 nan 0.000 0.436 84 T N -2.891 111.679 114.554 0.027 0.000 3.054 84 T HA 0.278 4.671 4.350 0.072 0.000 0.255 84 T C 0.745 175.469 174.700 0.040 0.000 1.035 84 T CA -0.037 62.072 62.100 0.014 0.000 0.941 84 T CB 0.630 69.475 68.868 -0.039 0.000 1.026 84 T HN 0.239 nan 8.240 nan 0.000 0.533 85 G N 0.746 109.575 108.800 0.049 0.000 2.484 85 G HA2 0.234 4.238 3.960 0.072 0.000 0.235 85 G HA3 0.234 4.238 3.960 0.072 0.000 0.235 85 G C 0.196 175.194 174.900 0.162 0.000 1.282 85 G CA -0.348 44.748 45.100 -0.007 0.000 0.857 85 G HN 0.283 nan 8.290 nan 0.000 0.571 86 D N 0.604 121.098 120.400 0.156 0.000 2.346 86 D HA 0.155 4.838 4.640 0.072 0.000 0.206 86 D C 1.224 177.644 176.300 0.199 0.000 1.001 86 D CA 1.154 55.310 54.000 0.261 0.000 0.871 86 D CB 0.883 41.807 40.800 0.206 0.000 0.943 86 D HN 0.584 nan 8.370 nan 0.000 0.518 87 G N -0.103 108.739 108.800 0.070 0.000 2.632 87 G HA2 0.468 4.472 3.960 0.072 0.000 0.292 87 G HA3 0.468 4.472 3.960 0.072 0.000 0.292 87 G C -1.861 172.907 174.900 -0.220 0.000 1.465 87 G CA -0.756 44.381 45.100 0.063 0.000 0.824 87 G HN -0.087 nan 8.290 nan 0.000 0.509 88 F N -0.108 119.928 119.950 0.144 0.000 2.540 88 F HA 0.602 5.169 4.527 0.067 0.000 0.317 88 F C 0.179 175.973 175.800 -0.011 0.000 1.104 88 F CA -0.823 57.226 58.000 0.081 0.000 0.913 88 F CB 2.412 41.476 39.000 0.107 0.000 1.170 88 F HN 0.160 nan 8.300 nan 0.000 0.450 89 L N 4.616 125.882 121.223 0.071 0.000 2.264 89 L HA 0.501 4.885 4.340 0.072 0.000 0.289 89 L C -0.571 176.300 176.870 0.001 0.000 1.044 89 L CA -0.465 54.344 54.840 -0.052 0.000 0.807 89 L CB 1.083 42.993 42.059 -0.250 0.000 1.192 89 L HN 0.517 nan 8.230 nan 0.000 0.425 90 I N 4.463 125.044 120.570 0.018 0.000 2.307 90 I HA 0.276 4.490 4.170 0.072 0.000 0.289 90 I C -0.276 175.843 176.117 0.003 0.000 1.021 90 I CA -0.581 60.711 61.300 -0.013 0.000 1.224 90 I CB 1.469 39.511 38.000 0.071 0.000 1.376 90 I HN 0.232 nan 8.210 nan 0.000 0.470 91 V N 7.257 127.129 119.914 -0.071 0.000 2.472 91 V HA 0.419 4.582 4.120 0.072 0.000 0.290 91 V C -0.490 175.654 176.094 0.083 0.000 1.037 91 V CA -0.637 61.638 62.300 -0.041 0.000 0.908 91 V CB 1.186 32.955 31.823 -0.090 0.000 0.985 91 V HN 0.614 nan 8.190 nan 0.000 0.454 92 Y N 1.613 121.939 120.300 0.042 0.000 2.602 92 Y HA 0.818 5.407 4.550 0.066 0.000 0.342 92 Y C -0.057 175.890 175.900 0.079 0.000 1.029 92 Y CA -1.328 56.830 58.100 0.095 0.000 1.080 92 Y CB 1.772 40.352 38.460 0.200 0.000 1.284 92 Y HN 0.478 nan 8.280 nan 0.000 0.485 93 S N 0.919 116.743 115.700 0.207 0.000 2.462 93 S HA 0.320 4.833 4.470 0.072 0.000 0.294 93 S C 0.777 175.490 174.600 0.189 0.000 1.144 93 S CA -0.265 57.985 58.200 0.083 0.000 1.088 93 S CB 0.908 64.166 63.200 0.097 0.000 1.009 93 S HN 1.253 nan 8.310 nan 0.000 0.484 94 V N 2.987 122.931 119.914 0.049 0.000 3.078 94 V HA 0.022 4.185 4.120 0.072 0.000 0.265 94 V C 1.713 177.846 176.094 0.066 0.000 1.122 94 V CA 1.882 64.245 62.300 0.105 0.000 1.141 94 V CB -1.718 30.118 31.823 0.021 0.000 0.735 94 V HN 0.983 nan 8.190 nan 0.000 0.498 95 T N -3.429 111.159 114.554 0.057 0.000 3.086 95 T HA 0.158 4.551 4.350 0.072 0.000 0.250 95 T C 0.438 175.169 174.700 0.052 0.000 1.074 95 T CA 0.512 62.633 62.100 0.035 0.000 0.988 95 T CB -0.108 68.777 68.868 0.029 0.000 0.988 95 T HN 0.529 nan 8.240 nan 0.000 0.530 96 D N 0.711 121.167 120.400 0.094 0.000 2.420 96 D HA 0.342 5.025 4.640 0.072 0.000 0.255 96 D C 0.802 177.166 176.300 0.106 0.000 1.185 96 D CA -0.600 53.456 54.000 0.094 0.000 0.904 96 D CB 1.713 42.581 40.800 0.113 0.000 1.102 96 D HN -0.024 nan 8.370 nan 0.000 0.534 97 K N 2.489 122.924 120.400 0.058 0.000 2.103 97 K HA -0.079 4.284 4.320 0.072 0.000 0.207 97 K C 1.782 178.402 176.600 0.034 0.000 1.048 97 K CA 1.632 57.955 56.287 0.060 0.000 0.930 97 K CB 0.012 32.526 32.500 0.024 0.000 0.716 97 K HN 0.394 nan 8.250 nan 0.000 0.444 98 A N 0.322 123.110 122.820 -0.054 0.000 1.908 98 A HA -0.209 4.154 4.320 0.072 0.000 0.218 98 A C 2.143 179.475 177.584 -0.419 0.000 1.181 98 A CA 2.318 54.181 52.037 -0.289 0.000 0.627 98 A CB -1.058 17.826 19.000 -0.192 0.000 0.818 98 A HN 0.539 nan 8.150 nan 0.000 0.445 99 S N -1.188 114.484 115.700 -0.046 0.000 2.399 99 S HA -0.178 4.336 4.470 0.072 0.000 0.231 99 S C 1.814 176.510 174.600 0.158 0.000 1.022 99 S CA 1.452 59.732 58.200 0.133 0.000 0.983 99 S CB -0.684 62.658 63.200 0.238 0.000 0.803 99 S HN 0.592 nan 8.310 nan 0.000 0.480 100 F N 2.675 122.564 119.950 -0.102 0.000 2.113 100 F HA 0.080 4.649 4.527 0.071 0.000 0.297 100 F C 2.237 177.903 175.800 -0.223 0.000 1.103 100 F CA 1.717 59.483 58.000 -0.390 0.000 1.248 100 F CB -0.642 38.062 39.000 -0.494 0.000 0.999 100 F HN 0.209 nan 8.300 nan 0.000 0.475 101 E N -0.715 119.322 120.200 -0.271 0.000 2.097 101 E HA -0.278 4.116 4.350 0.072 0.000 0.196 101 E C 1.850 178.382 176.600 -0.113 0.000 1.000 101 E CA 1.902 58.129 56.400 -0.288 0.000 0.804 101 E CB -0.511 29.081 29.700 -0.179 0.000 0.740 101 E HN 0.668 nan 8.360 nan 0.000 0.454 102 H N -0.515 118.545 119.070 -0.016 0.000 2.559 102 H HA 0.002 4.604 4.556 0.076 0.000 0.273 102 H C 1.978 177.408 175.328 0.170 0.000 1.000 102 H CA -0.163 55.918 56.048 0.055 0.000 1.195 102 H CB 0.320 30.166 29.762 0.141 0.000 1.368 102 H HN -0.024 nan 8.280 nan 0.000 0.592 103 V N 1.036 121.080 119.914 0.217 0.000 2.380 103 V HA -0.316 3.847 4.120 0.072 0.000 0.251 103 V C 2.038 178.241 176.094 0.183 0.000 1.063 103 V CA 2.261 64.704 62.300 0.240 0.000 1.055 103 V CB -0.356 31.504 31.823 0.062 0.000 0.657 103 V HN 0.512 nan 8.190 nan 0.000 0.455 104 D N -0.425 120.029 120.400 0.090 0.000 2.144 104 D HA -0.174 4.509 4.640 0.072 0.000 0.199 104 D C 2.350 178.663 176.300 0.022 0.000 0.984 104 D CA 1.260 55.306 54.000 0.077 0.000 0.834 104 D CB -0.055 40.788 40.800 0.070 0.000 0.955 104 D HN 0.381 nan 8.370 nan 0.000 0.465 105 R N -0.973 119.505 120.500 -0.037 0.000 2.073 105 R HA -0.104 4.280 4.340 0.072 0.000 0.234 105 R C 2.295 178.438 176.300 -0.262 0.000 1.134 105 R CA 1.305 57.280 56.100 -0.209 0.000 0.952 105 R CB -0.477 29.588 30.300 -0.391 0.000 0.850 105 R HN 0.285 nan 8.270 nan 0.000 0.433 106 F N -0.424 119.503 119.950 -0.037 0.000 2.186 106 F HA -0.189 4.358 4.527 0.033 0.000 0.299 106 F C 2.697 178.413 175.800 -0.140 0.000 1.090 106 F CA 1.362 59.319 58.000 -0.072 0.000 1.307 106 F CB -0.485 38.504 39.000 -0.018 0.000 1.019 106 F HN 0.194 nan 8.300 nan 0.000 0.489 107 H N 0.732 119.756 119.070 -0.077 0.000 2.321 107 H HA -0.158 4.440 4.556 0.070 0.000 0.300 107 H C 1.990 177.175 175.328 -0.238 0.000 1.087 107 H CA 2.084 57.971 56.048 -0.269 0.000 1.319 107 H CB -0.131 29.263 29.762 -0.613 0.000 1.379 107 H HN 0.349 nan 8.280 nan 0.000 0.501 108 Q N -0.025 119.692 119.800 -0.138 0.000 2.084 108 Q HA -0.136 4.247 4.340 0.072 0.000 0.202 108 Q C 2.609 178.485 176.000 -0.207 0.000 0.978 108 Q CA 1.292 57.000 55.803 -0.160 0.000 0.844 108 Q CB -0.055 28.633 28.738 -0.084 0.000 0.898 108 Q HN 0.319 nan 8.270 nan 0.000 0.426 109 L N 0.731 121.834 121.223 -0.200 0.000 2.017 109 L HA -0.178 4.205 4.340 0.072 0.000 0.208 109 L C 1.990 178.705 176.870 -0.259 0.000 1.073 109 L CA 1.608 56.329 54.840 -0.199 0.000 0.745 109 L CB -0.313 41.640 42.059 -0.178 0.000 0.894 109 L HN 0.164 nan 8.230 nan 0.000 0.432 110 I N -0.929 119.423 120.570 -0.363 0.000 2.179 110 I HA -0.324 3.889 4.170 0.072 0.000 0.242 110 I C 2.333 178.184 176.117 -0.444 0.000 1.088 110 I CA 1.410 62.373 61.300 -0.562 0.000 1.357 110 I CB -0.328 37.187 38.000 -0.808 0.000 1.051 110 I HN 0.260 nan 8.210 nan 0.000 0.409 111 L N 0.045 121.036 121.223 -0.388 0.000 2.141 111 L HA -0.173 4.210 4.340 0.072 0.000 0.209 111 L C 2.718 179.466 176.870 -0.204 0.000 1.094 111 L CA 1.073 55.742 54.840 -0.285 0.000 0.763 111 L CB -0.583 41.299 42.059 -0.295 0.000 0.908 111 L HN 0.239 nan 8.230 nan 0.000 0.437 112 R N 0.169 120.554 120.500 -0.192 0.000 2.066 112 R HA -0.125 4.259 4.340 0.072 0.000 0.232 112 R C 2.221 178.440 176.300 -0.136 0.000 1.131 112 R CA 1.436 57.453 56.100 -0.139 0.000 0.955 112 R CB -0.146 30.079 30.300 -0.125 0.000 0.851 112 R HN 0.102 nan 8.270 nan 0.000 0.432 113 V N 1.484 121.299 119.914 -0.165 0.000 2.358 113 V HA -0.182 3.981 4.120 0.072 0.000 0.246 113 V C 2.021 178.021 176.094 -0.156 0.000 1.047 113 V CA 1.617 63.834 62.300 -0.138 0.000 1.035 113 V CB -0.302 31.446 31.823 -0.124 0.000 0.658 113 V HN 0.266 nan 8.190 nan 0.000 0.452 114 K N -0.517 119.736 120.400 -0.246 0.000 2.366 114 K HA -0.017 4.347 4.320 0.072 0.000 0.198 114 K C 0.819 177.332 176.600 -0.145 0.000 1.044 114 K CA 0.622 56.739 56.287 -0.283 0.000 0.973 114 K CB -0.500 31.622 32.500 -0.629 0.000 0.767 114 K HN 0.515 nan 8.250 nan 0.000 0.475 115 D N 0.759 121.088 120.400 -0.117 0.000 2.699 115 D HA -0.158 4.525 4.640 0.072 0.000 0.239 115 D C -0.910 175.373 176.300 -0.028 0.000 1.136 115 D CA 0.584 54.547 54.000 -0.063 0.000 0.668 115 D CB -0.318 40.456 40.800 -0.044 0.000 1.060 115 D HN 0.019 nan 8.370 nan 0.000 0.429 116 R N -0.235 120.250 120.500 -0.025 0.000 2.836 116 R HA 0.317 4.700 4.340 0.072 0.000 0.269 116 R C 1.053 177.364 176.300 0.017 0.000 1.010 116 R CA -0.691 55.428 56.100 0.031 0.000 0.930 116 R CB 0.963 31.336 30.300 0.122 0.000 1.218 116 R HN -0.029 nan 8.270 nan 0.000 0.473 117 E N 0.488 120.711 120.200 0.039 0.000 2.299 117 E HA 0.012 4.405 4.350 0.072 0.000 0.193 117 E C 0.200 176.830 176.600 0.051 0.000 0.998 117 E CA 0.742 57.163 56.400 0.034 0.000 0.851 117 E CB 0.383 30.108 29.700 0.041 0.000 0.795 117 E HN 0.580 nan 8.360 nan 0.000 0.492 118 S N -0.923 114.826 115.700 0.081 0.000 2.607 118 S HA 0.678 5.192 4.470 0.072 0.000 0.273 118 S C -0.994 173.725 174.600 0.199 0.000 1.148 118 S CA -0.968 57.295 58.200 0.105 0.000 0.833 118 S CB 2.098 65.353 63.200 0.093 0.000 1.130 118 S HN 0.061 nan 8.310 nan 0.000 0.470 119 F N 0.494 120.448 119.950 0.006 0.000 2.672 119 F HA 0.567 5.138 4.527 0.073 0.000 0.311 119 F C -2.958 172.891 175.800 0.082 0.000 1.113 119 F CA -1.515 56.511 58.000 0.043 0.000 0.996 119 F CB 1.765 40.785 39.000 0.033 0.000 1.286 119 F HN 0.474 nan 8.300 nan 0.000 0.441 120 P HA 0.184 nan 4.420 nan 0.000 0.260 120 P C -1.081 176.288 177.300 0.114 0.000 1.185 120 P CA 0.548 63.529 63.100 -0.199 0.000 0.763 120 P CB 0.116 31.599 31.700 -0.362 0.000 0.776 121 M N 1.650 121.317 119.600 0.112 0.000 2.534 121 M HA 0.581 5.104 4.480 0.072 0.000 0.280 121 M C -1.713 174.644 176.300 0.095 0.000 1.217 121 M CA -0.833 54.568 55.300 0.167 0.000 0.893 121 M CB 2.024 34.759 32.600 0.225 0.000 1.730 121 M HN -0.057 nan 8.290 nan 0.000 0.483 122 I N 2.279 122.889 120.570 0.066 0.000 2.545 122 I HA 0.455 4.668 4.170 0.072 0.000 0.292 122 I C -1.404 174.750 176.117 0.061 0.000 1.040 122 I CA -1.086 60.234 61.300 0.035 0.000 1.068 122 I CB 2.501 40.467 38.000 -0.057 0.000 1.251 122 I HN 0.671 nan 8.210 nan 0.000 0.424 123 L N 7.835 129.132 121.223 0.124 0.000 2.281 123 L HA 0.424 4.807 4.340 0.072 0.000 0.285 123 L C -0.702 176.206 176.870 0.064 0.000 1.074 123 L CA -0.021 54.939 54.840 0.199 0.000 0.817 123 L CB 1.084 43.371 42.059 0.380 0.000 1.168 123 L HN 0.285 nan 8.230 nan 0.000 0.434 124 V N 5.650 125.557 119.914 -0.011 0.000 2.357 124 V HA 0.642 4.805 4.120 0.072 0.000 0.284 124 V C 0.327 176.194 176.094 -0.377 0.000 1.018 124 V CA -0.560 61.613 62.300 -0.212 0.000 0.841 124 V CB 1.155 32.847 31.823 -0.217 0.000 0.991 124 V HN 0.922 nan 8.190 nan 0.000 0.437 125 A N 4.280 126.772 122.820 -0.547 0.000 2.366 125 A HA 0.595 4.958 4.320 0.072 0.000 0.322 125 A C -0.007 177.283 177.584 -0.490 0.000 1.397 125 A CA -0.291 51.249 52.037 -0.828 0.000 0.984 125 A CB -0.149 18.563 19.000 -0.479 0.000 1.149 125 A HN 0.775 nan 8.150 nan 0.000 0.540 126 N N 1.322 119.770 118.700 -0.420 0.000 2.482 126 N HA 0.375 5.159 4.740 0.072 0.000 0.279 126 N C -0.056 175.362 175.510 -0.153 0.000 1.182 126 N CA -0.147 52.769 53.050 -0.224 0.000 0.969 126 N CB 0.409 38.808 38.487 -0.147 0.000 1.201 126 N HN 0.529 nan 8.380 nan 0.000 0.523 127 K N -0.663 119.675 120.400 -0.103 0.000 3.299 127 K HA -0.119 4.244 4.320 0.072 0.000 0.284 127 K C 0.625 177.183 176.600 -0.070 0.000 1.235 127 K CA 0.732 56.978 56.287 -0.069 0.000 0.833 127 K CB -2.476 30.006 32.500 -0.029 0.000 1.330 127 K HN 0.415 nan 8.250 nan 0.000 0.510 128 V N -1.369 118.492 119.914 -0.088 0.000 3.444 128 V HA -0.152 4.012 4.120 0.072 0.000 0.271 128 V C 1.988 178.048 176.094 -0.057 0.000 1.188 128 V CA 1.714 63.973 62.300 -0.068 0.000 1.168 128 V CB -0.344 31.435 31.823 -0.073 0.000 0.810 128 V HN 0.392 nan 8.190 nan 0.000 0.500 129 D N 1.000 121.358 120.400 -0.070 0.000 2.310 129 D HA -0.102 4.581 4.640 0.072 0.000 0.212 129 D C 0.820 177.096 176.300 -0.040 0.000 0.965 129 D CA 0.435 54.396 54.000 -0.065 0.000 0.879 129 D CB -0.083 40.659 40.800 -0.097 0.000 0.921 129 D HN 0.508 nan 8.370 nan 0.000 0.510 130 L N 0.894 122.099 121.223 -0.030 0.000 2.290 130 L HA 0.171 4.554 4.340 0.072 0.000 0.284 130 L C 1.362 178.234 176.870 0.003 0.000 1.078 130 L CA -0.646 54.192 54.840 -0.003 0.000 0.815 130 L CB 1.567 43.629 42.059 0.004 0.000 1.162 130 L HN -0.151 nan 8.230 nan 0.000 0.435 131 M N 1.060 120.676 119.600 0.026 0.000 2.962 131 M HA 0.006 4.529 4.480 0.072 0.000 0.242 131 M C 1.951 178.278 176.300 0.045 0.000 1.396 131 M CA 0.964 56.281 55.300 0.028 0.000 1.287 131 M CB -1.108 31.512 32.600 0.033 0.000 1.168 131 M HN 0.690 nan 8.290 nan 0.000 0.557 132 H N 1.391 120.457 119.070 -0.008 0.000 2.387 132 H HA 0.004 4.603 4.556 0.072 0.000 0.299 132 H C 1.696 177.023 175.328 -0.002 0.000 1.099 132 H CA 1.833 57.879 56.048 -0.004 0.000 1.315 132 H CB -0.127 29.634 29.762 -0.002 0.000 1.380 132 H HN 0.247 nan 8.280 nan 0.000 0.513 133 L N 0.147 121.324 121.223 -0.077 0.000 2.591 133 L HA 0.088 4.471 4.340 0.072 0.000 0.228 133 L C 1.071 177.889 176.870 -0.087 0.000 1.133 133 L CA -0.050 54.723 54.840 -0.113 0.000 0.880 133 L CB -0.072 41.991 42.059 0.006 0.000 1.033 133 L HN 0.121 nan 8.230 nan 0.000 0.450 134 R N 1.173 121.631 120.500 -0.070 0.000 2.449 134 R HA -0.002 4.381 4.340 0.072 0.000 0.296 134 R C 0.669 176.927 176.300 -0.069 0.000 1.047 134 R CA 0.249 56.319 56.100 -0.049 0.000 1.018 134 R CB 0.518 30.797 30.300 -0.036 0.000 0.962 134 R HN -0.020 nan 8.270 nan 0.000 0.428 135 K N 2.939 123.306 120.400 -0.055 0.000 2.425 135 K HA 0.148 4.511 4.320 0.072 0.000 0.201 135 K C -0.410 176.127 176.600 -0.106 0.000 1.128 135 K CA 0.211 56.456 56.287 -0.070 0.000 1.000 135 K CB 1.146 33.617 32.500 -0.049 0.000 0.961 135 K HN 0.318 nan 8.250 nan 0.000 0.555 136 V N 3.198 123.042 119.914 -0.118 0.000 2.409 136 V HA 0.177 4.340 4.120 0.072 0.000 0.291 136 V C 0.395 176.390 176.094 -0.164 0.000 1.020 136 V CA -0.901 61.246 62.300 -0.254 0.000 0.848 136 V CB 1.361 32.967 31.823 -0.361 0.000 0.990 136 V HN 0.266 nan 8.190 nan 0.000 0.430 137 T N 1.931 116.375 114.554 -0.184 0.000 2.828 137 T HA 0.229 4.622 4.350 0.072 0.000 0.290 137 T C 1.234 175.887 174.700 -0.080 0.000 1.019 137 T CA -0.374 61.663 62.100 -0.105 0.000 1.031 137 T CB 1.174 69.983 68.868 -0.098 0.000 1.001 137 T HN 0.570 nan 8.240 nan 0.000 0.531 138 R N 0.600 121.086 120.500 -0.023 0.000 2.091 138 R HA -0.147 4.237 4.340 0.072 0.000 0.238 138 R C 1.291 177.509 176.300 -0.136 0.000 1.136 138 R CA 2.164 58.271 56.100 0.013 0.000 0.959 138 R CB -1.012 29.320 30.300 0.053 0.000 0.856 138 R HN 0.756 nan 8.270 nan 0.000 0.437 139 D N 0.557 120.885 120.400 -0.120 0.000 2.144 139 D HA -0.134 4.549 4.640 0.072 0.000 0.199 139 D C 2.077 178.273 176.300 -0.173 0.000 0.984 139 D CA 0.997 54.910 54.000 -0.144 0.000 0.834 139 D CB -0.156 40.587 40.800 -0.094 0.000 0.955 139 D HN 0.399 nan 8.370 nan 0.000 0.465 140 Q N -0.053 119.643 119.800 -0.174 0.000 2.084 140 Q HA -0.066 4.318 4.340 0.072 0.000 0.202 140 Q C 2.271 178.203 176.000 -0.113 0.000 0.978 140 Q CA 1.383 57.085 55.803 -0.169 0.000 0.844 140 Q CB -0.268 28.274 28.738 -0.326 0.000 0.898 140 Q HN 0.298 nan 8.270 nan 0.000 0.426 141 G N 1.189 109.871 108.800 -0.196 0.000 2.421 141 G HA2 -0.299 3.704 3.960 0.072 0.000 0.216 141 G HA3 -0.299 3.704 3.960 0.072 0.000 0.216 141 G C 1.485 176.047 174.900 -0.564 0.000 1.171 141 G CA 1.116 46.152 45.100 -0.107 0.000 0.775 141 G HN 0.145 nan 8.290 nan 0.000 0.543 142 K N 0.835 120.708 120.400 -0.879 0.000 2.097 142 K HA -0.022 4.341 4.320 0.072 0.000 0.205 142 K C 2.257 178.690 176.600 -0.278 0.000 1.050 142 K CA 1.691 57.574 56.287 -0.672 0.000 0.938 142 K CB -0.304 31.914 32.500 -0.469 0.000 0.718 142 K HN 0.443 nan 8.250 nan 0.000 0.442 143 E N -0.178 119.898 120.200 -0.207 0.000 2.072 143 E HA -0.203 4.190 4.350 0.072 0.000 0.191 143 E C 1.999 178.496 176.600 -0.171 0.000 0.985 143 E CA 1.351 57.664 56.400 -0.145 0.000 0.801 143 E CB -0.155 29.479 29.700 -0.110 0.000 0.750 143 E HN 0.426 nan 8.360 nan 0.000 0.452 144 M N 0.238 119.747 119.600 -0.152 0.000 2.086 144 M HA -0.169 4.354 4.480 0.072 0.000 0.261 144 M C 2.229 178.338 176.300 -0.319 0.000 1.067 144 M CA 1.957 57.086 55.300 -0.285 0.000 1.116 144 M CB -0.145 32.370 32.600 -0.143 0.000 1.348 144 M HN 0.223 nan 8.290 nan 0.000 0.407 145 A N -0.213 122.563 122.820 -0.073 0.000 1.902 145 A HA -0.152 4.212 4.320 0.072 0.000 0.217 145 A C 2.070 179.652 177.584 -0.004 0.000 1.181 145 A CA 2.305 54.377 52.037 0.059 0.000 0.623 145 A CB -1.309 17.794 19.000 0.173 0.000 0.818 145 A HN 0.608 nan 8.150 nan 0.000 0.443 146 T N -0.392 114.121 114.554 -0.068 0.000 2.746 146 T HA -0.150 4.243 4.350 0.072 0.000 0.267 146 T C 1.983 176.632 174.700 -0.086 0.000 1.039 146 T CA 1.632 63.698 62.100 -0.057 0.000 1.142 146 T CB -0.192 68.634 68.868 -0.070 0.000 0.866 146 T HN 0.617 nan 8.240 nan 0.000 0.444 147 K N 0.038 120.319 120.400 -0.199 0.000 2.032 147 K HA -0.160 4.204 4.320 0.072 0.000 0.209 147 K C 1.692 178.196 176.600 -0.159 0.000 1.048 147 K CA 1.538 57.673 56.287 -0.253 0.000 0.927 147 K CB -0.218 32.010 32.500 -0.453 0.000 0.712 147 K HN 0.353 nan 8.250 nan 0.000 0.441 148 Y N 0.458 120.701 120.300 -0.094 0.000 2.546 148 Y HA 0.049 4.643 4.550 0.073 0.000 0.287 148 Y C 0.620 176.535 175.900 0.026 0.000 1.158 148 Y CA 0.238 58.282 58.100 -0.093 0.000 1.307 148 Y CB -0.612 37.722 38.460 -0.211 0.000 1.036 148 Y HN 0.266 nan 8.280 nan 0.000 0.532 149 N N 0.489 119.272 118.700 0.138 0.000 2.740 149 N HA -0.201 4.582 4.740 0.072 0.000 0.248 149 N C -0.716 174.870 175.510 0.127 0.000 1.062 149 N CA 0.877 53.991 53.050 0.107 0.000 0.704 149 N CB -1.440 37.103 38.487 0.094 0.000 0.968 149 N HN 0.593 nan 8.380 nan 0.000 0.547 150 I N -3.966 116.694 120.570 0.150 0.000 2.892 150 I HA 0.807 5.020 4.170 0.072 0.000 0.306 150 I C -2.357 173.841 176.117 0.134 0.000 1.078 150 I CA -2.467 58.920 61.300 0.145 0.000 1.032 150 I CB 2.212 40.328 38.000 0.193 0.000 1.229 150 I HN -0.235 nan 8.210 nan 0.000 0.435 151 P HA 0.136 nan 4.420 nan 0.000 0.272 151 P C -1.746 175.656 177.300 0.170 0.000 1.223 151 P CA 0.307 63.471 63.100 0.106 0.000 0.784 151 P CB 0.171 31.898 31.700 0.045 0.000 0.923 152 Y N 2.849 123.170 120.300 0.035 0.000 2.376 152 Y HA 0.702 5.294 4.550 0.071 0.000 0.340 152 Y C -1.069 174.835 175.900 0.008 0.000 0.965 152 Y CA -0.984 57.143 58.100 0.045 0.000 1.078 152 Y CB 0.944 39.440 38.460 0.060 0.000 1.193 152 Y HN 0.279 nan 8.280 nan 0.000 0.452 153 I N 5.324 125.529 120.570 -0.609 0.000 2.722 153 I HA 0.371 4.584 4.170 0.072 0.000 0.295 153 I C -1.449 174.254 176.117 -0.690 0.000 1.161 153 I CA -0.552 60.428 61.300 -0.534 0.000 1.032 153 I CB 1.907 39.742 38.000 -0.276 0.000 1.244 153 I HN 0.690 nan 8.210 nan 0.000 0.421 154 E N 4.841 124.734 120.200 -0.512 0.000 2.191 154 E HA 0.489 4.882 4.350 0.072 0.000 0.278 154 E C -0.949 175.505 176.600 -0.244 0.000 0.972 154 E CA -0.573 55.605 56.400 -0.371 0.000 0.804 154 E CB 1.877 31.440 29.700 -0.229 0.000 1.110 154 E HN 0.632 nan 8.360 nan 0.000 0.394 155 T N -1.085 113.337 114.554 -0.220 0.000 2.901 155 T HA 0.597 4.990 4.350 0.072 0.000 0.293 155 T C -0.522 174.098 174.700 -0.133 0.000 1.084 155 T CA -0.926 61.076 62.100 -0.163 0.000 1.008 155 T CB 1.874 70.645 68.868 -0.161 0.000 1.170 155 T HN 0.242 nan 8.240 nan 0.000 0.509 156 S N -0.706 114.929 115.700 -0.109 0.000 2.619 156 S HA 0.628 5.142 4.470 0.072 0.000 0.280 156 S C 0.741 175.281 174.600 -0.100 0.000 1.150 156 S CA -0.170 57.962 58.200 -0.113 0.000 0.978 156 S CB 1.142 64.264 63.200 -0.129 0.000 1.041 156 S HN 1.199 nan 8.310 nan 0.000 0.485 157 A N 4.039 126.808 122.820 -0.085 0.000 2.123 157 A HA 0.280 4.644 4.320 0.072 0.000 0.214 157 A C 1.005 178.467 177.584 -0.203 0.000 1.152 157 A CA 0.420 52.453 52.037 -0.007 0.000 0.728 157 A CB -0.210 18.901 19.000 0.185 0.000 0.814 157 A HN 0.712 nan 8.150 nan 0.000 0.464 158 K N 1.418 121.465 120.400 -0.589 0.000 2.355 158 K HA 0.088 4.452 4.320 0.072 0.000 0.270 158 K C -0.996 175.371 176.600 -0.390 0.000 1.003 158 K CA -0.319 55.386 56.287 -0.970 0.000 0.957 158 K CB 0.301 32.322 32.500 -0.798 0.000 0.939 158 K HN 0.231 nan 8.250 nan 0.000 0.482 159 D N 4.555 124.799 120.400 -0.259 0.000 2.389 159 D HA 0.111 4.794 4.640 0.072 0.000 0.247 159 D C -1.972 174.270 176.300 -0.097 0.000 1.128 159 D CA -0.823 53.120 54.000 -0.095 0.000 0.884 159 D CB 0.806 41.601 40.800 -0.009 0.000 1.194 159 D HN 0.429 nan 8.370 nan 0.000 0.441 160 P HA 0.269 nan 4.420 nan 0.000 0.285 160 P C -2.644 174.615 177.300 -0.067 0.000 1.259 160 P CA -1.314 61.755 63.100 -0.052 0.000 0.794 160 P CB 0.416 32.093 31.700 -0.038 0.000 0.940 161 P HA 0.129 nan 4.420 nan 0.000 0.271 161 P C -0.809 176.458 177.300 -0.055 0.000 1.218 161 P CA -0.283 62.783 63.100 -0.056 0.000 0.780 161 P CB 0.644 32.332 31.700 -0.020 0.000 0.901 162 L N 3.032 124.215 121.223 -0.066 0.000 2.305 162 L HA 0.361 4.744 4.340 0.072 0.000 0.284 162 L C 0.404 177.229 176.870 -0.074 0.000 1.013 162 L CA 0.016 54.815 54.840 -0.068 0.000 0.819 162 L CB -0.176 41.836 42.059 -0.078 0.000 1.227 162 L HN 0.497 nan 8.230 nan 0.000 0.417 163 N N 2.025 120.684 118.700 -0.069 0.000 2.741 163 N HA -0.226 4.557 4.740 0.072 0.000 0.251 163 N C 0.807 176.267 175.510 -0.083 0.000 1.112 163 N CA 0.645 53.644 53.050 -0.085 0.000 0.750 163 N CB -0.909 37.510 38.487 -0.113 0.000 1.119 163 N HN 0.457 nan 8.380 nan 0.000 0.561 164 V N 0.085 119.975 119.914 -0.039 0.000 2.255 164 V HA -0.196 3.967 4.120 0.072 0.000 0.243 164 V C 1.894 178.017 176.094 0.050 0.000 1.038 164 V CA 2.152 64.468 62.300 0.027 0.000 1.008 164 V CB -0.292 31.580 31.823 0.083 0.000 0.645 164 V HN 0.275 nan 8.190 nan 0.000 0.449 165 D N -0.013 120.391 120.400 0.007 0.000 2.123 165 D HA -0.191 4.492 4.640 0.072 0.000 0.196 165 D C 2.139 178.217 176.300 -0.370 0.000 0.992 165 D CA 1.443 55.353 54.000 -0.151 0.000 0.833 165 D CB -0.256 40.421 40.800 -0.206 0.000 0.954 165 D HN 0.405 nan 8.370 nan 0.000 0.455 166 K N 0.095 120.382 120.400 -0.189 0.000 2.097 166 K HA -0.121 4.242 4.320 0.072 0.000 0.206 166 K C 1.866 178.384 176.600 -0.136 0.000 1.049 166 K CA 1.360 57.571 56.287 -0.126 0.000 0.933 166 K CB -0.010 32.443 32.500 -0.078 0.000 0.717 166 K HN 0.004 nan 8.250 nan 0.000 0.442 167 T N 0.507 114.949 114.554 -0.188 0.000 2.674 167 T HA -0.120 4.273 4.350 0.072 0.000 0.265 167 T C 1.494 175.976 174.700 -0.362 0.000 1.039 167 T CA 1.661 63.590 62.100 -0.284 0.000 1.150 167 T CB -0.340 68.306 68.868 -0.370 0.000 0.864 167 T HN 0.173 nan 8.240 nan 0.000 0.427 168 F N 0.860 120.545 119.950 -0.442 0.000 2.146 168 F HA -0.037 4.532 4.527 0.069 0.000 0.298 168 F C 2.452 178.128 175.800 -0.207 0.000 1.096 168 F CA 1.242 58.931 58.000 -0.519 0.000 1.275 168 F CB -0.566 37.654 39.000 -1.300 0.000 1.008 168 F HN 0.386 nan 8.300 nan 0.000 0.480 169 H N -0.986 118.053 119.070 -0.052 0.000 2.353 169 H HA -0.164 4.436 4.556 0.072 0.000 0.300 169 H C 1.582 176.854 175.328 -0.094 0.000 1.090 169 H CA 0.923 56.945 56.048 -0.044 0.000 1.327 169 H CB -0.091 29.664 29.762 -0.011 0.000 1.383 169 H HN 0.143 nan 8.280 nan 0.000 0.508 170 D N 0.653 121.061 120.400 0.013 0.000 2.144 170 D HA -0.118 4.565 4.640 0.072 0.000 0.199 170 D C 2.158 178.406 176.300 -0.087 0.000 0.984 170 D CA 0.414 54.386 54.000 -0.047 0.000 0.834 170 D CB -0.231 40.529 40.800 -0.067 0.000 0.955 170 D HN 0.181 nan 8.370 nan 0.000 0.465 171 L N 0.467 121.619 121.223 -0.119 0.000 2.046 171 L HA -0.127 4.256 4.340 0.072 0.000 0.208 171 L C 2.194 178.962 176.870 -0.169 0.000 1.077 171 L CA 1.274 56.034 54.840 -0.133 0.000 0.747 171 L CB -0.513 41.453 42.059 -0.155 0.000 0.896 171 L HN -0.123 nan 8.230 nan 0.000 0.432 172 V N -0.038 119.764 119.914 -0.187 0.000 2.332 172 V HA -0.323 3.840 4.120 0.072 0.000 0.248 172 V C 2.729 178.626 176.094 -0.328 0.000 1.055 172 V CA 2.154 64.230 62.300 -0.374 0.000 1.038 172 V CB -0.689 30.943 31.823 -0.319 0.000 0.651 172 V HN 0.466 nan 8.190 nan 0.000 0.450 173 R N -0.519 119.871 120.500 -0.183 0.000 2.091 173 R HA -0.133 4.250 4.340 0.072 0.000 0.238 173 R C 2.232 178.456 176.300 -0.126 0.000 1.136 173 R CA 1.498 57.519 56.100 -0.133 0.000 0.959 173 R CB -0.634 29.619 30.300 -0.079 0.000 0.856 173 R HN 0.409 nan 8.270 nan 0.000 0.437 174 V N 1.389 121.229 119.914 -0.123 0.000 2.287 174 V HA -0.258 3.905 4.120 0.072 0.000 0.248 174 V C 2.233 178.242 176.094 -0.141 0.000 1.053 174 V CA 1.831 64.066 62.300 -0.108 0.000 1.027 174 V CB -0.409 31.360 31.823 -0.090 0.000 0.646 174 V HN 0.279 nan 8.190 nan 0.000 0.447 175 I N -0.461 119.990 120.570 -0.198 0.000 2.226 175 I HA -0.260 3.953 4.170 0.072 0.000 0.245 175 I C 2.717 178.746 176.117 -0.146 0.000 1.100 175 I CA 1.659 62.836 61.300 -0.206 0.000 1.374 175 I CB -0.416 37.417 38.000 -0.278 0.000 1.057 175 I HN 0.196 nan 8.210 nan 0.000 0.413 176 R N 0.222 120.621 120.500 -0.168 0.000 2.148 176 R HA -0.148 4.235 4.340 0.072 0.000 0.227 176 R C 2.114 178.385 176.300 -0.048 0.000 1.103 176 R CA 1.060 57.114 56.100 -0.076 0.000 0.983 176 R CB -0.150 30.101 30.300 -0.082 0.000 0.874 176 R HN 0.489 nan 8.270 nan 0.000 0.451 177 Q N 0.302 120.064 119.800 -0.063 0.000 2.398 177 Q HA -0.031 4.353 4.340 0.072 0.000 0.204 177 Q C 0.551 176.528 176.000 -0.037 0.000 0.932 177 Q CA 0.120 55.898 55.803 -0.042 0.000 0.916 177 Q CB 0.386 29.099 28.738 -0.043 0.000 1.024 177 Q HN 0.396 nan 8.270 nan 0.000 0.504 178 Q N 0.000 119.768 119.800 -0.054 0.000 2.315 178 Q HA 0.000 4.383 4.340 0.072 0.000 0.214 178 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 178 Q CB 0.000 28.682 28.738 -0.093 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481