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 1lr5_1_B DATA FIRST_RESID 1 DATA SEQUENCE ScVRDNSLVR DISQMPQSSY GIEGLSHITV AGALNHGMKE VEVWLQTISP DATA SEQUENCE GQRTPIHRHS CEEVFTVLKG KGTLLMGSSS LKYPGQPQEI PFFQNTTFSI DATA SEQUENCE PVNDPHQVWN SDEHEDLQVL VIISRPPAKI FLYDDWSMPH TAAVLKFPFV DATA SEQUENCE WDEDcFEAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.213 63.200 0.021 0.000 0.593 2 c N 2.997 121.617 118.600 0.033 0.000 2.629 2 c HA 0.645 5.215 4.570 0.001 0.000 0.410 2 c C 0.127 174.233 174.090 0.026 0.000 1.339 2 c CA 0.138 56.486 56.329 0.032 0.000 1.810 2 c CB -1.339 41.179 42.510 0.013 0.000 2.549 2 c HN 0.665 nan 8.230 nan 0.000 0.589 3 V N 9.243 129.176 119.914 0.032 0.000 2.311 3 V HA 0.445 4.565 4.120 0.001 0.000 0.275 3 V C 0.392 176.479 176.094 -0.012 0.000 1.022 3 V CA -0.194 62.121 62.300 0.025 0.000 0.830 3 V CB 0.505 32.358 31.823 0.049 0.000 1.012 3 V HN 0.851 nan 8.190 nan 0.000 0.452 4 R N 2.873 123.363 120.500 -0.015 0.000 2.540 4 R HA 0.621 4.961 4.340 0.001 0.000 0.287 4 R C -1.130 175.180 176.300 0.016 0.000 0.980 4 R CA -0.776 55.297 56.100 -0.046 0.000 0.966 4 R CB 1.905 32.188 30.300 -0.029 0.000 1.106 4 R HN 0.613 nan 8.270 nan 0.000 0.480 5 D N 0.896 121.339 120.400 0.072 0.000 2.736 5 D HA 0.165 4.805 4.640 0.001 0.000 0.243 5 D C -0.322 176.079 176.300 0.168 0.000 1.304 5 D CA -0.479 53.609 54.000 0.147 0.000 0.934 5 D CB 1.119 42.033 40.800 0.190 0.000 1.382 5 D HN 0.341 nan 8.370 nan 0.000 0.571 6 N N 1.129 119.885 118.700 0.093 0.000 2.398 6 N HA 0.018 4.758 4.740 0.001 0.000 0.188 6 N C 0.007 175.551 175.510 0.056 0.000 1.122 6 N CA 0.040 53.135 53.050 0.074 0.000 0.866 6 N CB 0.323 38.838 38.487 0.046 0.000 0.970 6 N HN 0.229 nan 8.380 nan 0.000 0.462 7 S N 1.081 116.814 115.700 0.055 0.000 2.572 7 S HA 0.062 4.532 4.470 0.001 0.000 0.279 7 S C 1.478 176.085 174.600 0.012 0.000 1.341 7 S CA -0.544 57.673 58.200 0.029 0.000 1.043 7 S CB 1.339 64.554 63.200 0.025 0.000 0.887 7 S HN 0.122 nan 8.310 nan 0.000 0.516 8 L N 3.979 125.203 121.223 0.002 0.000 2.005 8 L HA 0.101 4.441 4.340 0.001 0.000 0.207 8 L C 0.376 177.231 176.870 -0.025 0.000 1.072 8 L CA 1.777 56.611 54.840 -0.011 0.000 0.744 8 L CB -0.146 41.908 42.059 -0.008 0.000 0.895 8 L HN 0.500 nan 8.230 nan 0.000 0.433 9 V N 1.843 121.745 119.914 -0.020 0.000 2.370 9 V HA 0.423 4.543 4.120 0.001 0.000 0.279 9 V C -0.114 175.965 176.094 -0.026 0.000 1.029 9 V CA -0.516 61.767 62.300 -0.028 0.000 0.870 9 V CB 1.095 32.906 31.823 -0.020 0.000 0.984 9 V HN 0.268 nan 8.190 nan 0.000 0.451 10 R N 2.378 122.853 120.500 -0.040 0.000 2.686 10 R HA 0.447 4.788 4.340 0.001 0.000 0.286 10 R C -1.146 175.136 176.300 -0.029 0.000 0.969 10 R CA -0.924 55.157 56.100 -0.031 0.000 0.898 10 R CB 2.118 32.392 30.300 -0.045 0.000 1.183 10 R HN 0.644 nan 8.270 nan 0.000 0.456 11 D N 2.835 123.228 120.400 -0.012 0.000 2.316 11 D HA 0.114 4.754 4.640 0.001 0.000 0.245 11 D C 1.083 177.379 176.300 -0.007 0.000 1.171 11 D CA -0.195 53.799 54.000 -0.010 0.000 0.856 11 D CB 0.875 41.674 40.800 -0.002 0.000 1.090 11 D HN 0.507 nan 8.370 nan 0.000 0.476 12 I N 2.350 122.911 120.570 -0.016 0.000 2.335 12 I HA -0.285 3.885 4.170 0.001 0.000 0.251 12 I C 2.174 178.290 176.117 -0.002 0.000 1.129 12 I CA 1.037 62.329 61.300 -0.013 0.000 1.402 12 I CB -0.234 37.751 38.000 -0.026 0.000 1.069 12 I HN 0.392 nan 8.210 nan 0.000 0.424 13 S N -0.009 115.690 115.700 -0.002 0.000 2.515 13 S HA -0.090 4.380 4.470 0.001 0.000 0.231 13 S C 1.610 176.215 174.600 0.008 0.000 0.987 13 S CA 0.496 58.697 58.200 0.002 0.000 0.936 13 S CB -0.076 63.124 63.200 0.001 0.000 0.766 13 S HN 0.429 nan 8.310 nan 0.000 0.528 14 Q N 0.616 120.424 119.800 0.013 0.000 2.247 14 Q HA 0.405 4.745 4.340 0.001 0.000 0.204 14 Q C -0.087 175.933 176.000 0.033 0.000 0.872 14 Q CA 0.152 55.967 55.803 0.019 0.000 0.951 14 Q CB -0.012 28.737 28.738 0.018 0.000 1.099 14 Q HN 0.686 nan 8.270 nan 0.000 0.501 15 M N 2.058 121.682 119.600 0.039 0.000 2.314 15 M HA 0.347 4.827 4.480 0.001 0.000 0.342 15 M C -2.101 174.236 176.300 0.061 0.000 1.171 15 M CA -1.941 53.399 55.300 0.066 0.000 1.098 15 M CB 0.469 33.121 32.600 0.087 0.000 1.559 15 M HN -0.249 nan 8.290 nan 0.000 0.459 16 P HA -0.073 nan 4.420 nan 0.000 0.261 16 P C -1.450 175.892 177.300 0.070 0.000 1.183 16 P CA 0.324 63.464 63.100 0.067 0.000 0.761 16 P CB 0.394 32.151 31.700 0.095 0.000 0.785 17 Q N 1.836 121.648 119.800 0.021 0.000 2.365 17 Q HA 0.620 4.960 4.340 0.001 0.000 0.269 17 Q C -1.327 174.618 176.000 -0.091 0.000 1.061 17 Q CA -0.673 55.135 55.803 0.008 0.000 0.816 17 Q CB 1.762 30.504 28.738 0.006 0.000 1.325 17 Q HN 0.433 nan 8.270 nan 0.000 0.446 18 S N 0.567 116.168 115.700 -0.165 0.000 2.567 18 S HA 0.255 4.726 4.470 0.001 0.000 0.270 18 S C 0.057 174.512 174.600 -0.242 0.000 1.152 18 S CA 0.076 58.050 58.200 -0.375 0.000 0.835 18 S CB 1.359 64.002 63.200 -0.928 0.000 1.115 18 S HN 0.788 nan 8.310 nan 0.000 0.459 19 S N 1.644 117.252 115.700 -0.155 0.000 2.461 19 S HA 0.084 4.554 4.470 0.001 0.000 0.228 19 S C 0.600 175.264 174.600 0.107 0.000 1.005 19 S CA 0.875 59.088 58.200 0.022 0.000 0.942 19 S CB -0.881 62.334 63.200 0.025 0.000 0.776 19 S HN 1.065 nan 8.310 nan 0.000 0.514 20 Y N 1.408 121.733 120.300 0.041 0.000 4.079 20 Y HA -0.199 4.352 4.550 0.001 0.000 0.223 20 Y C 1.414 177.280 175.900 -0.057 0.000 1.155 20 Y CA 0.656 58.748 58.100 -0.013 0.000 1.805 20 Y CB -1.970 36.475 38.460 -0.025 0.000 1.571 20 Y HN 0.645 nan 8.280 nan 0.000 0.654 21 G N -0.417 108.411 108.800 0.046 0.000 2.141 21 G HA2 -0.305 3.655 3.960 0.001 0.000 0.242 21 G HA3 -0.305 3.655 3.960 0.001 0.000 0.242 21 G C -0.015 174.900 174.900 0.025 0.000 0.982 21 G CA -0.003 45.105 45.100 0.013 0.000 0.662 21 G HN 0.498 nan 8.290 nan 0.000 0.527 22 I N 1.708 122.319 120.570 0.069 0.000 2.307 22 I HA 0.231 4.401 4.170 0.001 0.000 0.289 22 I C 0.296 176.467 176.117 0.090 0.000 1.021 22 I CA -0.880 60.471 61.300 0.086 0.000 1.224 22 I CB 1.061 39.145 38.000 0.140 0.000 1.376 22 I HN 0.010 nan 8.210 nan 0.000 0.470 23 E N 5.212 125.455 120.200 0.072 0.000 2.585 23 E HA -0.021 4.329 4.350 0.001 0.000 0.252 23 E C 1.171 177.828 176.600 0.095 0.000 0.981 23 E CA 0.871 57.313 56.400 0.070 0.000 0.943 23 E CB 0.533 30.270 29.700 0.061 0.000 0.923 23 E HN 0.993 nan 8.360 nan 0.000 0.486 24 G N 2.503 111.356 108.800 0.088 0.000 2.184 24 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 24 G HA3 -0.302 3.658 3.960 0.001 0.000 0.264 24 G C 0.001 174.976 174.900 0.124 0.000 0.975 24 G CA 0.518 45.679 45.100 0.103 0.000 0.642 24 G HN 0.421 nan 8.290 nan 0.000 0.536 25 L N 0.880 122.183 121.223 0.135 0.000 2.334 25 L HA 0.873 5.213 4.340 0.001 0.000 0.275 25 L C 0.102 177.057 176.870 0.142 0.000 1.036 25 L CA -0.241 54.699 54.840 0.166 0.000 0.807 25 L CB 2.225 44.416 42.059 0.219 0.000 1.231 25 L HN 0.258 nan 8.230 nan 0.000 0.438 26 S N 3.518 119.305 115.700 0.145 0.000 2.605 26 S HA 0.453 4.923 4.470 0.001 0.000 0.308 26 S C -1.386 173.306 174.600 0.152 0.000 1.113 26 S CA -0.529 57.740 58.200 0.115 0.000 1.049 26 S CB 0.104 63.345 63.200 0.069 0.000 1.001 26 S HN 0.819 nan 8.310 nan 0.000 0.480 27 H N 4.921 124.033 119.070 0.070 0.000 2.637 27 H HA 0.614 5.170 4.556 0.001 0.000 0.363 27 H C -1.413 173.945 175.328 0.051 0.000 1.131 27 H CA -0.594 55.473 56.048 0.033 0.000 1.183 27 H CB 1.287 31.096 29.762 0.078 0.000 1.637 27 H HN 0.604 nan 8.280 nan 0.000 0.531 28 I N 3.379 123.655 120.570 -0.490 0.000 2.499 28 I HA 0.070 4.240 4.170 0.001 0.000 0.288 28 I C -0.053 175.771 176.117 -0.489 0.000 1.048 28 I CA -0.593 60.549 61.300 -0.264 0.000 1.062 28 I CB 2.278 40.217 38.000 -0.102 0.000 1.238 28 I HN 0.494 nan 8.210 nan 0.000 0.426 29 T N 5.525 120.019 114.554 -0.100 0.000 2.727 29 T HA 0.124 4.474 4.350 0.001 0.000 0.295 29 T C 1.289 176.090 174.700 0.168 0.000 0.915 29 T CA -0.300 61.866 62.100 0.111 0.000 1.066 29 T CB 1.122 70.166 68.868 0.293 0.000 0.891 29 T HN 0.326 nan 8.240 nan 0.000 0.516 30 V N 2.447 122.407 119.914 0.076 0.000 2.323 30 V HA 0.148 4.268 4.120 0.001 0.000 0.244 30 V C 1.232 177.276 176.094 -0.083 0.000 1.041 30 V CA 1.347 63.643 62.300 -0.006 0.000 1.025 30 V CB -0.345 31.442 31.823 -0.060 0.000 0.656 30 V HN 0.975 nan 8.190 nan 0.000 0.451 31 A N -0.787 122.034 122.820 0.002 0.000 2.497 31 A HA 0.732 5.052 4.320 0.001 0.000 0.280 31 A C -0.244 177.473 177.584 0.220 0.000 1.065 31 A CA 0.263 52.284 52.037 -0.026 0.000 0.781 31 A CB 1.008 19.942 19.000 -0.110 0.000 1.289 31 A HN 0.418 nan 8.150 nan 0.000 0.415 32 G N -0.318 108.795 108.800 0.520 0.000 2.798 32 G HA2 0.697 4.657 3.960 0.001 0.000 0.286 32 G HA3 0.697 4.657 3.960 0.001 0.000 0.286 32 G C 0.712 175.738 174.900 0.211 0.000 1.389 32 G CA 0.220 45.498 45.100 0.297 0.000 0.894 32 G HN 1.359 nan 8.290 nan 0.000 0.488 33 A N -0.617 122.308 122.820 0.175 0.000 1.841 33 A HA 0.131 4.451 4.320 0.001 0.000 0.214 33 A C 2.294 179.942 177.584 0.108 0.000 1.195 33 A CA 1.311 53.431 52.037 0.138 0.000 0.611 33 A CB -0.682 18.412 19.000 0.158 0.000 0.835 33 A HN 0.482 nan 8.150 nan 0.000 0.443 34 L N -0.334 120.959 121.223 0.116 0.000 2.109 34 L HA -0.111 4.230 4.340 0.001 0.000 0.207 34 L C 2.215 179.070 176.870 -0.026 0.000 1.086 34 L CA 0.974 55.852 54.840 0.064 0.000 0.760 34 L CB -0.532 41.590 42.059 0.104 0.000 0.910 34 L HN 0.413 nan 8.230 nan 0.000 0.437 35 N N -0.490 118.138 118.700 -0.120 0.000 2.290 35 N HA -0.088 4.652 4.740 0.001 0.000 0.179 35 N C 1.011 176.213 175.510 -0.514 0.000 1.016 35 N CA 1.170 53.980 53.050 -0.400 0.000 0.871 35 N CB 0.100 38.172 38.487 -0.691 0.000 0.987 35 N HN 0.526 nan 8.380 nan 0.000 0.431 36 H N -1.904 117.206 119.070 0.067 0.000 3.078 36 H HA 0.326 4.882 4.556 0.000 0.000 0.263 36 H C 0.933 176.283 175.328 0.037 0.000 1.177 36 H CA 0.328 56.403 56.048 0.046 0.000 1.128 36 H CB 1.044 30.830 29.762 0.040 0.000 1.623 36 H HN 0.186 nan 8.280 nan 0.000 0.592 37 G N 0.977 109.841 108.800 0.107 0.000 2.159 37 G HA2 -0.290 3.671 3.960 0.001 0.000 0.256 37 G HA3 -0.290 3.671 3.960 0.001 0.000 0.256 37 G C 0.219 175.167 174.900 0.080 0.000 0.977 37 G CA -0.036 45.112 45.100 0.080 0.000 0.652 37 G HN 0.051 nan 8.290 nan 0.000 0.531 38 M N -0.434 119.225 119.600 0.098 0.000 2.248 38 M HA 0.345 4.826 4.480 0.001 0.000 0.337 38 M C 1.358 177.691 176.300 0.056 0.000 1.121 38 M CA 0.642 55.983 55.300 0.067 0.000 1.155 38 M CB 0.776 33.415 32.600 0.065 0.000 1.514 38 M HN 0.221 nan 8.290 nan 0.000 0.452 39 K N 0.675 121.096 120.400 0.035 0.000 2.425 39 K HA 0.142 4.462 4.320 0.001 0.000 0.201 39 K C 0.713 177.324 176.600 0.019 0.000 1.128 39 K CA 0.293 56.600 56.287 0.033 0.000 1.000 39 K CB 0.924 33.440 32.500 0.027 0.000 0.961 39 K HN 0.642 nan 8.250 nan 0.000 0.555 40 E N 0.133 120.334 120.200 0.002 0.000 2.536 40 E HA 0.054 4.405 4.350 0.001 0.000 0.220 40 E C -0.464 176.111 176.600 -0.041 0.000 0.876 40 E CA -0.044 56.346 56.400 -0.016 0.000 1.190 40 E CB 1.683 31.373 29.700 -0.017 0.000 1.191 40 E HN 0.009 nan 8.360 nan 0.000 0.557 41 V N -0.455 119.431 119.914 -0.047 0.000 2.808 41 V HA 0.615 4.735 4.120 0.001 0.000 0.308 41 V C -1.007 175.030 176.094 -0.095 0.000 1.099 41 V CA -0.951 61.294 62.300 -0.091 0.000 0.920 41 V CB 2.169 33.937 31.823 -0.092 0.000 1.014 41 V HN 0.115 nan 8.190 nan 0.000 0.425 42 E N 2.662 122.756 120.200 -0.177 0.000 2.293 42 E HA 0.786 5.136 4.350 0.001 0.000 0.270 42 E C -1.999 174.373 176.600 -0.381 0.000 0.879 42 E CA -0.808 55.481 56.400 -0.185 0.000 0.756 42 E CB 2.723 32.365 29.700 -0.096 0.000 1.208 42 E HN 0.723 nan 8.360 nan 0.000 0.428 43 V N 3.894 123.638 119.914 -0.283 0.000 2.487 43 V HA 0.499 4.619 4.120 0.001 0.000 0.298 43 V C -0.889 175.102 176.094 -0.171 0.000 1.028 43 V CA -0.777 61.334 62.300 -0.314 0.000 0.860 43 V CB 1.096 32.810 31.823 -0.182 0.000 0.991 43 V HN 0.598 nan 8.190 nan 0.000 0.427 44 W N 4.332 125.487 121.300 -0.242 0.000 2.689 44 W HA 0.752 5.412 4.660 0.001 0.000 0.340 44 W C -0.771 175.555 176.519 -0.322 0.000 1.060 44 W CA -1.578 55.549 57.345 -0.363 0.000 1.218 44 W CB 1.830 31.036 29.460 -0.422 0.000 1.410 44 W HN 0.384 nan 8.180 nan 0.000 0.528 45 L N 2.547 123.689 121.223 -0.135 0.000 2.325 45 L HA 0.454 4.794 4.340 0.001 0.000 0.281 45 L C -0.514 176.278 176.870 -0.130 0.000 1.004 45 L CA -0.148 54.631 54.840 -0.102 0.000 0.823 45 L CB 1.167 43.174 42.059 -0.086 0.000 1.236 45 L HN 0.413 nan 8.230 nan 0.000 0.415 46 Q N 2.958 122.752 119.800 -0.010 0.000 2.359 46 Q HA 0.591 4.931 4.340 0.001 0.000 0.274 46 Q C -1.231 174.833 176.000 0.107 0.000 1.074 46 Q CA -0.809 55.028 55.803 0.056 0.000 0.810 46 Q CB 2.625 31.447 28.738 0.139 0.000 1.342 46 Q HN 0.535 nan 8.270 nan 0.000 0.427 47 T N 2.363 116.984 114.554 0.112 0.000 2.807 47 T HA 0.607 4.957 4.350 0.001 0.000 0.279 47 T C -0.526 174.263 174.700 0.148 0.000 0.993 47 T CA -0.402 61.769 62.100 0.119 0.000 0.970 47 T CB 0.605 69.523 68.868 0.083 0.000 0.950 47 T HN 0.342 nan 8.240 nan 0.000 0.441 48 I N 2.981 123.652 120.570 0.168 0.000 2.406 48 I HA 0.335 4.506 4.170 0.001 0.000 0.290 48 I C 0.752 176.961 176.117 0.152 0.000 0.999 48 I CA -0.763 60.648 61.300 0.185 0.000 1.124 48 I CB 1.905 40.050 38.000 0.243 0.000 1.289 48 I HN 0.658 nan 8.210 nan 0.000 0.441 49 S N 5.884 121.665 115.700 0.135 0.000 2.614 49 S HA 0.434 4.904 4.470 0.001 0.000 0.265 49 S C -2.580 172.095 174.600 0.126 0.000 1.303 49 S CA -1.322 56.943 58.200 0.109 0.000 1.000 49 S CB 0.420 63.673 63.200 0.089 0.000 0.935 49 S HN 0.276 nan 8.310 nan 0.000 0.551 50 P HA 0.178 nan 4.420 nan 0.000 0.261 50 P C 1.102 178.494 177.300 0.154 0.000 1.173 50 P CA 1.658 64.822 63.100 0.107 0.000 0.760 50 P CB -0.087 31.665 31.700 0.087 0.000 0.783 51 G N 1.358 110.283 108.800 0.208 0.000 2.212 51 G HA2 -0.229 3.731 3.960 0.001 0.000 0.266 51 G HA3 -0.229 3.731 3.960 0.001 0.000 0.266 51 G C 0.193 175.328 174.900 0.392 0.000 0.978 51 G CA -0.180 45.133 45.100 0.355 0.000 0.632 51 G HN 0.525 nan 8.290 nan 0.000 0.537 52 Q N 0.092 120.079 119.800 0.311 0.000 2.260 52 Q HA 0.703 5.043 4.340 0.001 0.000 0.238 52 Q C 0.696 176.913 176.000 0.361 0.000 0.948 52 Q CA -0.011 55.954 55.803 0.270 0.000 0.895 52 Q CB 1.067 29.925 28.738 0.200 0.000 1.218 52 Q HN 0.644 nan 8.270 nan 0.000 0.470 53 R N -0.402 120.259 120.500 0.268 0.000 2.837 53 R HA 0.472 4.812 4.340 0.001 0.000 0.271 53 R C -0.172 176.279 176.300 0.252 0.000 0.993 53 R CA -0.699 55.575 56.100 0.290 0.000 0.931 53 R CB 1.318 31.727 30.300 0.182 0.000 1.206 53 R HN 0.711 nan 8.270 nan 0.000 0.474 54 T N -0.547 114.186 114.554 0.299 0.000 2.868 54 T HA 0.326 4.676 4.350 0.001 0.000 0.292 54 T C -2.164 172.674 174.700 0.229 0.000 1.028 54 T CA -1.567 60.704 62.100 0.286 0.000 1.059 54 T CB 0.769 69.861 68.868 0.373 0.000 0.991 54 T HN 0.184 nan 8.240 nan 0.000 0.531 55 P HA 0.226 nan 4.420 nan 0.000 0.270 55 P C -0.234 177.180 177.300 0.190 0.000 1.227 55 P CA -0.434 62.754 63.100 0.146 0.000 0.788 55 P CB 0.167 31.952 31.700 0.143 0.000 0.926 56 I N 2.873 123.444 120.570 0.002 0.000 2.471 56 I HA 0.190 4.360 4.170 0.001 0.000 0.286 56 I C 1.046 177.199 176.117 0.060 0.000 1.079 56 I CA 0.409 61.578 61.300 -0.220 0.000 1.398 56 I CB -0.207 37.349 38.000 -0.739 0.000 1.403 56 I HN 0.523 nan 8.210 nan 0.000 0.530 57 H N 6.051 125.041 119.070 -0.133 0.000 2.981 57 H HA 0.689 5.245 4.556 0.001 0.000 0.327 57 H C -1.526 173.777 175.328 -0.042 0.000 1.342 57 H CA -1.332 54.743 56.048 0.045 0.000 1.123 57 H CB 1.486 31.235 29.762 -0.023 0.000 1.851 57 H HN 0.670 nan 8.280 nan 0.000 0.531 58 R N 0.457 121.071 120.500 0.189 0.000 2.836 58 R HA 0.624 4.964 4.340 0.001 0.000 0.269 58 R C -1.839 174.527 176.300 0.110 0.000 1.010 58 R CA -0.936 55.199 56.100 0.059 0.000 0.930 58 R CB 2.097 32.530 30.300 0.222 0.000 1.218 58 R HN 0.856 nan 8.270 nan 0.000 0.473 59 H N -1.945 117.347 119.070 0.369 0.000 3.087 59 H HA 0.263 4.819 4.556 0.001 0.000 0.348 59 H C -1.393 174.056 175.328 0.202 0.000 1.092 59 H CA -1.067 55.167 56.048 0.309 0.000 1.285 59 H CB 1.408 31.350 29.762 0.301 0.000 1.875 59 H HN 0.612 nan 8.280 nan 0.000 0.512 60 S N 2.398 118.288 115.700 0.317 0.000 3.900 60 S HA 0.462 4.932 4.470 0.001 0.000 0.248 60 S C 0.006 174.694 174.600 0.147 0.000 1.310 60 S CA 0.279 58.592 58.200 0.188 0.000 0.915 60 S CB -1.926 61.345 63.200 0.118 0.000 1.588 60 S HN 0.911 nan 8.310 nan 0.000 0.472 61 C N 1.579 120.978 119.300 0.165 0.000 3.275 61 C HA 0.588 5.049 4.460 0.001 0.000 0.340 61 C C -0.664 174.359 174.990 0.054 0.000 1.366 61 C CA -1.242 57.810 59.018 0.057 0.000 1.227 61 C CB 0.493 28.212 27.740 -0.036 0.000 1.512 61 C HN 0.607 nan 8.230 nan 0.000 0.461 62 E N 0.649 120.839 120.200 -0.017 0.000 2.349 62 E HA 0.519 4.869 4.350 0.001 0.000 0.265 62 E C -0.567 175.978 176.600 -0.091 0.000 1.064 62 E CA 0.084 56.468 56.400 -0.026 0.000 0.886 62 E CB 1.101 30.773 29.700 -0.046 0.000 1.036 62 E HN 0.681 nan 8.360 nan 0.000 0.413 63 E N 1.802 121.967 120.200 -0.058 0.000 2.287 63 E HA 0.309 4.659 4.350 0.001 0.000 0.274 63 E C -1.914 174.621 176.600 -0.107 0.000 0.896 63 E CA -0.469 55.850 56.400 -0.136 0.000 0.788 63 E CB 1.510 31.212 29.700 0.005 0.000 1.244 63 E HN 0.165 nan 8.360 nan 0.000 0.408 64 V N 5.158 124.918 119.914 -0.255 0.000 2.487 64 V HA 0.499 4.619 4.120 0.001 0.000 0.298 64 V C -0.701 175.161 176.094 -0.388 0.000 1.028 64 V CA -0.615 61.560 62.300 -0.207 0.000 0.860 64 V CB 1.116 32.831 31.823 -0.180 0.000 0.991 64 V HN 0.584 nan 8.190 nan 0.000 0.427 65 F N 2.171 121.792 119.950 -0.550 0.000 2.432 65 F HA 0.708 5.235 4.527 0.000 0.000 0.329 65 F C 0.698 176.120 175.800 -0.629 0.000 1.076 65 F CA -0.422 57.160 58.000 -0.696 0.000 1.018 65 F CB 2.178 40.345 39.000 -1.388 0.000 1.201 65 F HN 0.506 nan 8.300 nan 0.000 0.489 66 T N -0.713 113.692 114.554 -0.249 0.000 2.949 66 T HA 0.550 4.900 4.350 0.001 0.000 0.300 66 T C -1.064 173.574 174.700 -0.104 0.000 0.988 66 T CA -0.854 61.135 62.100 -0.185 0.000 0.993 66 T CB 0.618 69.410 68.868 -0.127 0.000 0.984 66 T HN 0.288 nan 8.240 nan 0.000 0.442 67 V N 5.726 125.599 119.914 -0.067 0.000 2.415 67 V HA 0.163 4.283 4.120 0.001 0.000 0.267 67 V C 1.423 177.552 176.094 0.059 0.000 1.042 67 V CA -0.238 62.084 62.300 0.036 0.000 1.000 67 V CB -0.117 31.778 31.823 0.120 0.000 1.015 67 V HN 0.905 nan 8.190 nan 0.000 0.478 68 L N 3.747 125.006 121.223 0.060 0.000 2.127 68 L HA 0.156 4.497 4.340 0.001 0.000 0.203 68 L C 0.814 177.730 176.870 0.077 0.000 1.080 68 L CA 1.182 56.053 54.840 0.053 0.000 0.768 68 L CB -0.076 42.004 42.059 0.036 0.000 0.924 68 L HN 0.570 nan 8.230 nan 0.000 0.444 69 K N -0.874 119.585 120.400 0.098 0.000 2.527 69 K HA 0.601 4.922 4.320 0.001 0.000 0.260 69 K C -0.439 176.243 176.600 0.136 0.000 0.937 69 K CA -0.242 56.107 56.287 0.102 0.000 0.826 69 K CB 2.477 35.019 32.500 0.070 0.000 1.359 69 K HN 0.076 nan 8.250 nan 0.000 0.434 70 G N 1.623 110.506 108.800 0.138 0.000 2.610 70 G HA2 -0.164 3.796 3.960 0.001 0.000 0.304 70 G HA3 -0.164 3.796 3.960 0.001 0.000 0.304 70 G C -1.410 173.609 174.900 0.198 0.000 1.309 70 G CA -0.831 44.356 45.100 0.145 0.000 0.906 70 G HN 0.489 nan 8.290 nan 0.000 0.521 71 K N -0.889 119.593 120.400 0.137 0.000 2.466 71 K HA 0.848 5.169 4.320 0.001 0.000 0.260 71 K C 0.250 176.730 176.600 -0.200 0.000 1.011 71 K CA -0.316 56.001 56.287 0.050 0.000 0.871 71 K CB 2.215 34.709 32.500 -0.010 0.000 1.404 71 K HN 1.726 nan 8.250 nan 0.000 0.450 72 G N -0.339 107.981 108.800 -0.800 0.000 2.489 72 G HA2 0.447 4.408 3.960 0.001 0.000 0.305 72 G HA3 0.447 4.408 3.960 0.001 0.000 0.305 72 G C -1.610 172.362 174.900 -1.546 0.000 1.311 72 G CA -0.539 43.865 45.100 -1.160 0.000 0.813 72 G HN 0.347 nan 8.290 nan 0.000 0.480 73 T N 0.594 114.571 114.554 -0.962 0.000 2.841 73 T HA 0.516 4.866 4.350 0.001 0.000 0.285 73 T C -1.068 173.651 174.700 0.032 0.000 0.991 73 T CA -0.332 61.481 62.100 -0.478 0.000 0.966 73 T CB 1.679 70.369 68.868 -0.297 0.000 0.962 73 T HN 0.625 nan 8.240 nan 0.000 0.438 74 L N 4.716 125.985 121.223 0.077 0.000 2.264 74 L HA 0.570 4.910 4.340 0.001 0.000 0.289 74 L C -1.122 175.802 176.870 0.090 0.000 1.044 74 L CA -0.461 54.440 54.840 0.102 0.000 0.807 74 L CB 0.248 42.191 42.059 -0.193 0.000 1.192 74 L HN 0.588 nan 8.230 nan 0.000 0.425 75 L N 6.506 127.838 121.223 0.182 0.000 2.287 75 L HA 0.485 4.826 4.340 0.001 0.000 0.287 75 L C -0.520 176.444 176.870 0.157 0.000 1.022 75 L CA -0.404 54.502 54.840 0.110 0.000 0.814 75 L CB 1.497 43.645 42.059 0.149 0.000 1.217 75 L HN 0.567 nan 8.230 nan 0.000 0.420 76 M N 2.700 122.310 119.600 0.016 0.000 2.311 76 M HA 0.481 4.961 4.480 0.001 0.000 0.325 76 M C 0.275 176.584 176.300 0.016 0.000 1.061 76 M CA -0.285 55.062 55.300 0.079 0.000 0.957 76 M CB 1.712 34.333 32.600 0.035 0.000 1.646 76 M HN 0.583 nan 8.290 nan 0.000 0.434 77 G N 0.888 109.795 108.800 0.178 0.000 2.705 77 G HA2 0.551 4.511 3.960 0.001 0.000 0.299 77 G HA3 0.551 4.511 3.960 0.001 0.000 0.299 77 G C -1.020 173.961 174.900 0.135 0.000 1.315 77 G CA -0.432 44.773 45.100 0.176 0.000 1.045 77 G HN 0.612 nan 8.290 nan 0.000 0.517 78 S N -1.499 114.294 115.700 0.155 0.000 2.508 78 S HA 0.406 4.877 4.470 0.001 0.000 0.284 78 S C 1.259 175.965 174.600 0.175 0.000 1.192 78 S CA 0.141 58.419 58.200 0.129 0.000 1.070 78 S CB 1.334 64.598 63.200 0.107 0.000 1.004 78 S HN 0.935 nan 8.310 nan 0.000 0.493 79 S N 2.707 118.436 115.700 0.049 0.000 2.535 79 S HA 0.027 4.498 4.470 0.001 0.000 0.214 79 S C 1.547 176.103 174.600 -0.073 0.000 0.980 79 S CA 0.427 58.547 58.200 -0.133 0.000 0.907 79 S CB -0.171 62.935 63.200 -0.156 0.000 0.790 79 S HN 0.799 nan 8.310 nan 0.000 0.510 80 S N 1.193 116.912 115.700 0.031 0.000 2.456 80 S HA 0.326 4.796 4.470 0.001 0.000 0.224 80 S C 0.732 175.359 174.600 0.044 0.000 1.035 80 S CA -0.467 57.746 58.200 0.021 0.000 0.940 80 S CB -0.625 62.576 63.200 0.002 0.000 0.799 80 S HN 0.423 nan 8.310 nan 0.000 0.508 81 L N 1.372 122.629 121.223 0.056 0.000 2.470 81 L HA 0.272 4.612 4.340 0.001 0.000 0.243 81 L C 1.798 178.628 176.870 -0.066 0.000 1.227 81 L CA -0.631 54.167 54.840 -0.070 0.000 0.824 81 L CB 0.265 42.228 42.059 -0.159 0.000 1.175 81 L HN 0.013 nan 8.230 nan 0.000 0.503 82 K N -0.068 120.134 120.400 -0.331 0.000 2.288 82 K HA -0.013 4.307 4.320 0.001 0.000 0.201 82 K C -0.449 175.917 176.600 -0.390 0.000 1.048 82 K CA 0.880 57.009 56.287 -0.262 0.000 0.956 82 K CB -0.093 32.242 32.500 -0.275 0.000 0.746 82 K HN 0.469 nan 8.250 nan 0.000 0.461 83 Y N -3.416 116.728 120.300 -0.261 0.000 2.638 83 Y HA 0.389 4.940 4.550 0.001 0.000 0.339 83 Y C -2.345 173.387 175.900 -0.281 0.000 1.084 83 Y CA -3.302 54.518 58.100 -0.466 0.000 1.068 83 Y CB 0.088 38.452 38.460 -0.160 0.000 1.294 83 Y HN -0.291 nan 8.280 nan 0.000 0.480 84 P HA 0.038 nan 4.420 nan 0.000 0.215 84 P C 0.489 177.981 177.300 0.321 0.000 1.153 84 P CA 2.568 65.806 63.100 0.230 0.000 0.853 84 P CB -0.042 31.738 31.700 0.134 0.000 0.788 85 G N -1.321 107.722 108.800 0.404 0.000 2.828 85 G HA2 -0.189 3.772 3.960 0.001 0.000 0.463 85 G HA3 -0.189 3.772 3.960 0.001 0.000 0.463 85 G C -0.908 174.046 174.900 0.089 0.000 1.394 85 G CA -0.877 44.395 45.100 0.287 0.000 0.862 85 G HN 0.121 nan 8.290 nan 0.000 0.540 86 Q N 0.983 120.762 119.800 -0.036 0.000 2.269 86 Q HA 0.182 4.522 4.340 0.001 0.000 0.300 86 Q C -1.451 174.334 176.000 -0.358 0.000 1.070 86 Q CA -0.201 55.463 55.803 -0.233 0.000 0.957 86 Q CB 0.596 29.249 28.738 -0.142 0.000 1.131 86 Q HN 0.542 nan 8.270 nan 0.000 0.377 87 P HA 0.084 nan 4.420 nan 0.000 0.275 87 P C -0.620 176.468 177.300 -0.354 0.000 1.228 87 P CA -0.238 62.447 63.100 -0.691 0.000 0.786 87 P CB 0.866 31.818 31.700 -1.246 0.000 0.927 88 Q N 0.861 120.527 119.800 -0.224 0.000 2.373 88 Q HA 0.172 4.513 4.340 0.001 0.000 0.255 88 Q C -0.009 175.921 176.000 -0.118 0.000 0.980 88 Q CA 0.200 55.926 55.803 -0.130 0.000 0.882 88 Q CB 0.662 29.353 28.738 -0.079 0.000 1.249 88 Q HN 0.399 nan 8.270 nan 0.000 0.438 89 E N 2.552 122.707 120.200 -0.075 0.000 2.145 89 E HA 0.339 4.689 4.350 0.001 0.000 0.262 89 E C -1.132 175.444 176.600 -0.041 0.000 0.883 89 E CA -0.431 55.947 56.400 -0.037 0.000 0.748 89 E CB 1.018 30.717 29.700 -0.001 0.000 1.140 89 E HN 0.345 nan 8.360 nan 0.000 0.417 90 I N 4.624 125.164 120.570 -0.050 0.000 2.389 90 I HA 0.268 4.438 4.170 0.001 0.000 0.288 90 I C -2.279 173.778 176.117 -0.101 0.000 0.999 90 I CA -2.428 58.832 61.300 -0.066 0.000 1.129 90 I CB 1.316 39.271 38.000 -0.076 0.000 1.288 90 I HN 0.246 nan 8.210 nan 0.000 0.444 91 P HA 0.354 nan 4.420 nan 0.000 0.274 91 P C -1.061 176.187 177.300 -0.087 0.000 1.231 91 P CA -0.098 62.902 63.100 -0.168 0.000 0.790 91 P CB 0.629 32.287 31.700 -0.070 0.000 0.951 92 F N 0.339 120.226 119.950 -0.105 0.000 2.643 92 F HA 0.830 5.357 4.527 0.000 0.000 0.314 92 F C -1.077 174.722 175.800 -0.001 0.000 1.096 92 F CA -1.487 56.403 58.000 -0.184 0.000 0.953 92 F CB 1.018 39.874 39.000 -0.241 0.000 1.345 92 F HN 0.349 nan 8.300 nan 0.000 0.468 93 F N -1.528 118.637 119.950 0.359 0.000 2.923 93 F HA 0.501 5.028 4.527 0.000 0.000 0.323 93 F C -0.714 175.226 175.800 0.233 0.000 1.189 93 F CA -1.619 56.511 58.000 0.216 0.000 0.930 93 F CB 0.822 39.872 39.000 0.083 0.000 1.414 93 F HN 0.844 nan 8.300 nan 0.000 0.496 94 Q N 1.462 121.543 119.800 0.467 0.000 2.315 94 Q HA 0.099 4.439 4.340 0.001 0.000 0.289 94 Q C 0.069 176.225 176.000 0.259 0.000 1.044 94 Q CA 0.938 56.917 55.803 0.295 0.000 0.920 94 Q CB 0.094 28.966 28.738 0.224 0.000 1.214 94 Q HN 0.818 nan 8.270 nan 0.000 0.392 95 N N 1.293 120.073 118.700 0.134 0.000 2.818 95 N HA -0.145 4.595 4.740 0.001 0.000 0.250 95 N C -1.263 174.257 175.510 0.016 0.000 1.108 95 N CA 1.315 54.413 53.050 0.080 0.000 0.745 95 N CB -1.256 37.297 38.487 0.110 0.000 1.104 95 N HN 0.802 nan 8.380 nan 0.000 0.557 96 T N -4.194 110.327 114.554 -0.055 0.000 2.936 96 T HA 0.706 5.056 4.350 0.001 0.000 0.282 96 T C 0.368 175.035 174.700 -0.055 0.000 1.003 96 T CA -0.270 61.762 62.100 -0.115 0.000 1.005 96 T CB 2.602 71.314 68.868 -0.261 0.000 1.097 96 T HN 0.114 nan 8.240 nan 0.000 0.532 97 T N 0.607 115.148 114.554 -0.022 0.000 2.903 97 T HA 0.708 5.058 4.350 0.001 0.000 0.299 97 T C -1.992 172.744 174.700 0.059 0.000 1.093 97 T CA -0.948 61.090 62.100 -0.104 0.000 1.002 97 T CB 0.739 69.553 68.868 -0.091 0.000 1.127 97 T HN 0.704 nan 8.240 nan 0.000 0.488 98 F N 0.595 120.527 119.950 -0.030 0.000 2.604 98 F HA 0.704 5.231 4.527 0.000 0.000 0.316 98 F C -0.402 175.427 175.800 0.049 0.000 1.136 98 F CA -1.091 56.894 58.000 -0.025 0.000 0.989 98 F CB 1.360 40.306 39.000 -0.090 0.000 1.258 98 F HN 0.437 nan 8.300 nan 0.000 0.451 99 S N 3.894 119.699 115.700 0.174 0.000 2.429 99 S HA 0.627 5.098 4.470 0.001 0.000 0.302 99 S C -0.491 174.184 174.600 0.126 0.000 1.115 99 S CA -0.668 57.597 58.200 0.108 0.000 1.095 99 S CB 0.306 63.531 63.200 0.041 0.000 0.987 99 S HN 0.539 nan 8.310 nan 0.000 0.474 100 I N 6.351 126.996 120.570 0.125 0.000 2.436 100 I HA 0.281 4.451 4.170 0.001 0.000 0.289 100 I C -2.035 174.088 176.117 0.010 0.000 1.083 100 I CA -2.556 58.756 61.300 0.020 0.000 1.372 100 I CB -0.046 37.875 38.000 -0.131 0.000 1.408 100 I HN 0.454 nan 8.210 nan 0.000 0.516 101 P HA -0.033 nan 4.420 nan 0.000 0.261 101 P C -0.083 177.232 177.300 0.026 0.000 1.173 101 P CA -0.123 62.985 63.100 0.014 0.000 0.760 101 P CB 0.308 32.014 31.700 0.009 0.000 0.783 102 V N 5.113 125.050 119.914 0.039 0.000 2.583 102 V HA -0.165 3.955 4.120 0.001 0.000 0.302 102 V C 1.664 177.795 176.094 0.061 0.000 1.033 102 V CA 1.171 63.511 62.300 0.067 0.000 1.194 102 V CB -1.093 30.759 31.823 0.048 0.000 0.879 102 V HN 0.915 nan 8.190 nan 0.000 0.482 103 N N 1.472 120.233 118.700 0.102 0.000 2.936 103 N HA -0.157 4.583 4.740 0.001 0.000 0.236 103 N C 0.082 175.614 175.510 0.036 0.000 0.930 103 N CA 0.724 53.816 53.050 0.069 0.000 0.966 103 N CB -0.239 38.258 38.487 0.017 0.000 1.090 103 N HN 0.808 nan 8.380 nan 0.000 0.592 104 D N 1.306 121.729 120.400 0.040 0.000 2.372 104 D HA 0.218 4.859 4.640 0.001 0.000 0.243 104 D C -2.133 174.259 176.300 0.153 0.000 1.121 104 D CA -0.806 53.227 54.000 0.055 0.000 0.898 104 D CB 0.685 41.509 40.800 0.040 0.000 1.202 104 D HN 0.174 nan 8.370 nan 0.000 0.428 105 P HA 0.153 nan 4.420 nan 0.000 0.281 105 P C -0.606 176.799 177.300 0.175 0.000 1.252 105 P CA 0.044 63.154 63.100 0.016 0.000 0.778 105 P CB 0.850 32.416 31.700 -0.223 0.000 0.895 106 H N 1.050 120.038 119.070 -0.136 0.000 2.948 106 H HA 0.570 5.127 4.556 0.001 0.000 0.315 106 H C -1.790 173.551 175.328 0.021 0.000 1.360 106 H CA -0.876 55.202 56.048 0.051 0.000 1.125 106 H CB 1.690 31.464 29.762 0.020 0.000 1.844 106 H HN 0.472 nan 8.280 nan 0.000 0.529 107 Q N 1.282 121.255 119.800 0.289 0.000 2.320 107 Q HA 0.511 4.852 4.340 0.001 0.000 0.272 107 Q C -2.055 174.180 176.000 0.392 0.000 1.023 107 Q CA -0.806 55.175 55.803 0.296 0.000 0.855 107 Q CB 3.172 32.127 28.738 0.361 0.000 1.367 107 Q HN 0.501 nan 8.270 nan 0.000 0.406 108 V N 3.592 123.758 119.914 0.420 0.000 2.398 108 V HA 0.521 4.641 4.120 0.001 0.000 0.286 108 V C -1.027 175.361 176.094 0.491 0.000 1.026 108 V CA -0.452 62.102 62.300 0.423 0.000 0.868 108 V CB 1.148 33.180 31.823 0.349 0.000 0.982 108 V HN 0.769 nan 8.190 nan 0.000 0.443 109 W N 5.755 127.202 121.300 0.246 0.000 2.538 109 W HA 0.404 5.064 4.660 0.000 0.000 0.322 109 W C -0.110 176.489 176.519 0.133 0.000 1.028 109 W CA -1.641 55.808 57.345 0.173 0.000 1.228 109 W CB 1.157 30.689 29.460 0.121 0.000 1.356 109 W HN 0.665 nan 8.180 nan 0.000 0.452 110 N N 3.887 122.721 118.700 0.222 0.000 2.508 110 N HA 0.016 4.756 4.740 0.001 0.000 0.253 110 N C 0.702 175.984 175.510 -0.380 0.000 1.145 110 N CA 0.407 53.443 53.050 -0.024 0.000 0.973 110 N CB 0.628 39.191 38.487 0.127 0.000 1.305 110 N HN 0.422 nan 8.380 nan 0.000 0.506 111 S N 1.159 116.295 115.700 -0.940 0.000 2.603 111 S HA -0.045 4.425 4.470 0.001 0.000 0.220 111 S C 0.355 174.690 174.600 -0.442 0.000 0.967 111 S CA -0.287 57.216 58.200 -1.161 0.000 0.920 111 S CB 0.034 62.212 63.200 -1.704 0.000 0.773 111 S HN 0.611 nan 8.310 nan 0.000 0.529 112 D N 1.378 121.630 120.400 -0.247 0.000 2.341 112 D HA 0.169 4.809 4.640 0.001 0.000 0.245 112 D C 1.009 177.315 176.300 0.010 0.000 1.106 112 D CA -0.140 53.812 54.000 -0.080 0.000 0.905 112 D CB 0.783 41.592 40.800 0.015 0.000 1.202 112 D HN 0.108 nan 8.370 nan 0.000 0.426 113 E N 0.252 120.483 120.200 0.052 0.000 2.112 113 E HA -0.155 4.195 4.350 0.001 0.000 0.190 113 E C 1.308 178.001 176.600 0.154 0.000 0.979 113 E CA 0.645 57.096 56.400 0.086 0.000 0.814 113 E CB 0.115 29.847 29.700 0.053 0.000 0.762 113 E HN 0.593 nan 8.360 nan 0.000 0.460 114 H N 0.423 119.497 119.070 0.008 0.000 2.695 114 H HA 0.145 4.701 4.556 0.000 0.000 0.267 114 H C 0.398 175.740 175.328 0.024 0.000 0.973 114 H CA 0.107 56.165 56.048 0.017 0.000 1.223 114 H CB 0.097 29.866 29.762 0.011 0.000 1.442 114 H HN 0.068 nan 8.280 nan 0.000 0.478 115 E N 1.654 121.746 120.200 -0.180 0.000 2.212 115 E HA 0.254 4.604 4.350 0.001 0.000 0.270 115 E C -0.991 175.573 176.600 -0.061 0.000 0.956 115 E CA -0.987 55.240 56.400 -0.289 0.000 0.825 115 E CB 1.652 31.119 29.700 -0.388 0.000 1.167 115 E HN -0.030 nan 8.360 nan 0.000 0.400 116 D N 1.349 121.722 120.400 -0.046 0.000 2.399 116 D HA 0.131 4.771 4.640 0.001 0.000 0.241 116 D C -0.593 175.744 176.300 0.062 0.000 1.133 116 D CA -0.120 53.895 54.000 0.025 0.000 0.890 116 D CB 0.905 41.719 40.800 0.025 0.000 1.201 116 D HN 0.309 nan 8.370 nan 0.000 0.432 117 L N 1.817 123.106 121.223 0.109 0.000 2.287 117 L HA 0.300 4.640 4.340 0.001 0.000 0.287 117 L C -0.710 176.256 176.870 0.160 0.000 1.022 117 L CA -0.233 54.704 54.840 0.161 0.000 0.814 117 L CB 1.275 43.469 42.059 0.225 0.000 1.217 117 L HN 0.248 nan 8.230 nan 0.000 0.420 118 Q N 4.433 124.319 119.800 0.144 0.000 2.330 118 Q HA 0.742 5.083 4.340 0.001 0.000 0.269 118 Q C -1.544 174.529 176.000 0.122 0.000 1.022 118 Q CA -0.788 55.086 55.803 0.118 0.000 0.796 118 Q CB 2.033 30.817 28.738 0.077 0.000 1.271 118 Q HN 0.705 nan 8.270 nan 0.000 0.450 119 V N 1.217 121.207 119.914 0.125 0.000 3.040 119 V HA 0.702 4.823 4.120 0.001 0.000 0.312 119 V C -1.429 174.690 176.094 0.041 0.000 1.115 119 V CA -1.166 61.199 62.300 0.108 0.000 0.998 119 V CB 1.830 33.793 31.823 0.233 0.000 1.042 119 V HN 0.730 nan 8.190 nan 0.000 0.433 120 L N 3.163 124.369 121.223 -0.029 0.000 2.296 120 L HA 0.847 5.187 4.340 0.001 0.000 0.286 120 L C -0.661 176.078 176.870 -0.218 0.000 1.023 120 L CA -0.081 54.700 54.840 -0.099 0.000 0.812 120 L CB 1.612 43.608 42.059 -0.106 0.000 1.223 120 L HN 0.689 nan 8.230 nan 0.000 0.421 121 V N 6.342 126.081 119.914 -0.291 0.000 2.487 121 V HA 0.522 4.642 4.120 0.001 0.000 0.298 121 V C -0.276 175.447 176.094 -0.619 0.000 1.028 121 V CA -0.475 61.478 62.300 -0.578 0.000 0.860 121 V CB 1.659 33.143 31.823 -0.565 0.000 0.991 121 V HN 0.595 nan 8.190 nan 0.000 0.427 122 I N 6.011 126.217 120.570 -0.606 0.000 2.389 122 I HA 0.593 4.764 4.170 0.001 0.000 0.288 122 I C -0.282 175.511 176.117 -0.541 0.000 0.999 122 I CA -0.349 60.641 61.300 -0.516 0.000 1.129 122 I CB 1.642 39.439 38.000 -0.338 0.000 1.288 122 I HN 0.636 nan 8.210 nan 0.000 0.444 123 I N 2.367 122.591 120.570 -0.578 0.000 2.846 123 I HA 0.772 4.942 4.170 0.001 0.000 0.307 123 I C 0.116 176.063 176.117 -0.284 0.000 1.053 123 I CA -0.499 60.523 61.300 -0.463 0.000 1.050 123 I CB 2.162 39.814 38.000 -0.580 0.000 1.239 123 I HN 0.559 nan 8.210 nan 0.000 0.439 124 S N 2.510 118.095 115.700 -0.191 0.000 2.738 124 S HA 0.552 5.022 4.470 0.001 0.000 0.284 124 S C 0.293 174.844 174.600 -0.082 0.000 1.146 124 S CA -0.750 57.381 58.200 -0.115 0.000 0.997 124 S CB 0.937 64.090 63.200 -0.079 0.000 1.081 124 S HN 0.863 nan 8.310 nan 0.000 0.553 125 R N -0.864 119.613 120.500 -0.039 0.000 3.416 125 R HA -0.106 4.234 4.340 0.001 0.000 0.263 125 R C -2.356 173.954 176.300 0.018 0.000 1.053 125 R CA 0.575 56.671 56.100 -0.007 0.000 0.705 125 R CB -2.486 27.812 30.300 -0.003 0.000 1.124 125 R HN 0.613 nan 8.270 nan 0.000 0.444 126 P HA 0.156 nan 4.420 nan 0.000 0.272 126 P C -2.072 175.317 177.300 0.147 0.000 1.230 126 P CA -0.982 62.175 63.100 0.094 0.000 0.788 126 P CB 0.468 32.216 31.700 0.081 0.000 0.949 127 P HA 0.185 nan 4.420 nan 0.000 0.276 127 P C -0.495 176.986 177.300 0.301 0.000 1.261 127 P CA -0.390 62.904 63.100 0.323 0.000 0.800 127 P CB 0.438 32.391 31.700 0.422 0.000 1.066 128 A N 1.976 125.021 122.820 0.375 0.000 2.462 128 A HA 0.228 4.548 4.320 0.001 0.000 0.243 128 A C 0.312 178.030 177.584 0.223 0.000 1.076 128 A CA 0.014 52.221 52.037 0.283 0.000 0.773 128 A CB -0.273 18.972 19.000 0.408 0.000 1.010 128 A HN 0.347 nan 8.150 nan 0.000 0.493 129 K N 3.432 123.892 120.400 0.101 0.000 2.419 129 K HA 0.404 4.725 4.320 0.001 0.000 0.244 129 K C -1.065 175.587 176.600 0.087 0.000 1.045 129 K CA 0.199 56.461 56.287 -0.042 0.000 1.004 129 K CB 0.689 33.074 32.500 -0.191 0.000 1.376 129 K HN 0.608 nan 8.250 nan 0.000 0.460 130 I N 2.787 123.382 120.570 0.041 0.000 2.353 130 I HA 0.311 4.481 4.170 0.001 0.000 0.293 130 I C -0.288 175.829 176.117 -0.000 0.000 0.992 130 I CA -0.831 60.520 61.300 0.085 0.000 1.268 130 I CB 0.513 38.381 38.000 -0.220 0.000 1.387 130 I HN 0.202 nan 8.210 nan 0.000 0.478 131 F N 6.285 126.285 119.950 0.084 0.000 2.420 131 F HA 0.504 5.031 4.527 0.001 0.000 0.342 131 F C -0.028 175.775 175.800 0.005 0.000 1.113 131 F CA -0.555 57.444 58.000 -0.001 0.000 1.059 131 F CB 1.131 40.078 39.000 -0.088 0.000 1.128 131 F HN 0.130 nan 8.300 nan 0.000 0.475 132 L N 4.118 125.403 121.223 0.104 0.000 2.307 132 L HA 0.436 4.777 4.340 0.001 0.000 0.284 132 L C -1.100 175.740 176.870 -0.050 0.000 1.023 132 L CA -0.953 53.941 54.840 0.090 0.000 0.810 132 L CB 1.037 43.140 42.059 0.075 0.000 1.231 132 L HN 0.485 nan 8.230 nan 0.000 0.423 133 Y N 0.724 121.012 120.300 -0.020 0.000 2.342 133 Y HA 0.123 4.673 4.550 0.000 0.000 0.334 133 Y C 0.982 176.800 175.900 -0.137 0.000 1.067 133 Y CA -0.821 57.223 58.100 -0.094 0.000 1.128 133 Y CB 1.095 39.438 38.460 -0.195 0.000 1.200 133 Y HN 0.638 nan 8.280 nan 0.000 0.464 134 D N -0.891 119.523 120.400 0.023 0.000 2.323 134 D HA -0.018 4.622 4.640 0.001 0.000 0.209 134 D C 0.028 176.282 176.300 -0.075 0.000 0.973 134 D CA 0.893 54.876 54.000 -0.028 0.000 0.874 134 D CB 0.321 41.107 40.800 -0.024 0.000 0.930 134 D HN 0.567 nan 8.370 nan 0.000 0.521 135 D N -2.541 117.795 120.400 -0.108 0.000 2.665 135 D HA 0.207 4.847 4.640 0.001 0.000 0.287 135 D C -0.775 175.375 176.300 -0.250 0.000 1.266 135 D CA -0.802 53.099 54.000 -0.165 0.000 0.830 135 D CB -0.105 40.661 40.800 -0.057 0.000 1.356 135 D HN -0.119 nan 8.370 nan 0.000 0.437 136 W N 0.403 121.659 121.300 -0.073 0.000 2.699 136 W HA 0.059 4.719 4.660 0.000 0.000 0.249 136 W C 1.831 178.247 176.519 -0.172 0.000 1.280 136 W CA 0.865 58.141 57.345 -0.115 0.000 1.345 136 W CB 0.180 29.577 29.460 -0.106 0.000 1.128 136 W HN 0.406 nan 8.180 nan 0.000 0.642 137 S N -0.898 114.750 115.700 -0.086 0.000 2.572 137 S HA 0.190 4.661 4.470 0.001 0.000 0.228 137 S C 0.517 174.989 174.600 -0.213 0.000 0.963 137 S CA -0.613 57.323 58.200 -0.439 0.000 0.939 137 S CB -0.515 62.337 63.200 -0.579 0.000 0.804 137 S HN 0.166 nan 8.310 nan 0.000 0.480 138 M N 3.037 122.633 119.600 -0.007 0.000 2.227 138 M HA 0.312 4.793 4.480 0.001 0.000 0.349 138 M C -2.751 173.661 176.300 0.187 0.000 1.443 138 M CA -1.784 53.572 55.300 0.093 0.000 1.110 138 M CB 0.473 33.148 32.600 0.124 0.000 1.773 138 M HN -0.078 nan 8.290 nan 0.000 0.463 139 P HA 0.001 nan 4.420 nan 0.000 0.265 139 P C -0.512 176.839 177.300 0.085 0.000 1.187 139 P CA 0.368 63.534 63.100 0.111 0.000 0.766 139 P CB 0.386 32.144 31.700 0.097 0.000 0.820 140 H N 0.426 119.628 119.070 0.220 0.000 2.353 140 H HA -0.162 4.394 4.556 0.001 0.000 0.298 140 H C 1.844 177.138 175.328 -0.056 0.000 1.103 140 H CA 2.205 58.333 56.048 0.133 0.000 1.293 140 H CB -0.572 29.251 29.762 0.102 0.000 1.372 140 H HN 0.494 nan 8.280 nan 0.000 0.501 141 T N -1.947 112.657 114.554 0.084 0.000 3.051 141 T HA 0.031 4.382 4.350 0.001 0.000 0.269 141 T C 1.908 176.608 174.700 -0.000 0.000 1.127 141 T CA 0.766 62.874 62.100 0.014 0.000 1.107 141 T CB -0.072 68.811 68.868 0.025 0.000 0.898 141 T HN 0.411 nan 8.240 nan 0.000 0.517 142 A N 0.721 123.537 122.820 -0.007 0.000 2.252 142 A HA 0.780 5.100 4.320 0.001 0.000 0.213 142 A C 1.453 179.005 177.584 -0.055 0.000 1.188 142 A CA 0.144 52.174 52.037 -0.012 0.000 0.863 142 A CB -0.455 18.546 19.000 0.001 0.000 0.893 142 A HN 0.744 nan 8.150 nan 0.000 0.495 143 A N 0.012 122.734 122.820 -0.164 0.000 2.483 143 A HA 0.459 4.779 4.320 0.001 0.000 0.238 143 A C 0.132 177.726 177.584 0.016 0.000 1.070 143 A CA 0.126 51.988 52.037 -0.293 0.000 0.770 143 A CB 0.036 18.507 19.000 -0.881 0.000 1.008 143 A HN 0.450 nan 8.150 nan 0.000 0.497 144 V N 3.241 123.156 119.914 0.001 0.000 2.439 144 V HA 0.264 4.385 4.120 0.001 0.000 0.282 144 V C 0.167 176.218 176.094 -0.071 0.000 1.039 144 V CA -0.566 61.747 62.300 0.021 0.000 0.913 144 V CB 1.136 32.939 31.823 -0.033 0.000 0.983 144 V HN 0.809 nan 8.190 nan 0.000 0.460 145 L N 5.139 126.207 121.223 -0.259 0.000 2.410 145 L HA 0.451 4.792 4.340 0.001 0.000 0.273 145 L C 0.035 176.725 176.870 -0.300 0.000 1.152 145 L CA 0.193 54.612 54.840 -0.702 0.000 0.855 145 L CB 0.560 42.112 42.059 -0.845 0.000 1.129 145 L HN 0.643 nan 8.230 nan 0.000 0.463 146 K N 5.585 125.862 120.400 -0.206 0.000 2.540 146 K HA 0.375 4.695 4.320 0.001 0.000 0.218 146 K C -1.969 174.608 176.600 -0.038 0.000 1.017 146 K CA -0.261 55.957 56.287 -0.115 0.000 1.029 146 K CB -0.072 32.374 32.500 -0.089 0.000 1.348 146 K HN 0.443 nan 8.250 nan 0.000 0.508 147 F N 5.045 124.819 119.950 -0.294 0.000 2.557 147 F HA 0.573 5.100 4.527 0.001 0.000 0.316 147 F C -2.284 173.209 175.800 -0.511 0.000 1.141 147 F CA -2.229 55.562 58.000 -0.349 0.000 0.922 147 F CB 1.316 40.131 39.000 -0.309 0.000 1.194 147 F HN 0.365 nan 8.300 nan 0.000 0.443 148 P HA 0.110 nan 4.420 nan 0.000 0.269 148 P C -0.371 176.577 177.300 -0.586 0.000 1.209 148 P CA 0.035 62.375 63.100 -1.266 0.000 0.776 148 P CB 0.778 31.778 31.700 -1.167 0.000 0.876 149 F N 1.439 121.039 119.950 -0.583 0.000 2.472 149 F HA -0.048 4.479 4.527 0.000 0.000 0.312 149 F C 2.176 177.456 175.800 -0.867 0.000 1.256 149 F CA -0.299 57.258 58.000 -0.739 0.000 1.275 149 F CB 0.772 39.165 39.000 -1.013 0.000 1.228 149 F HN 0.209 nan 8.300 nan 0.000 0.567 150 V N 0.418 119.482 119.914 -1.417 0.000 2.332 150 V HA -0.293 3.827 4.120 0.001 0.000 0.248 150 V C 1.459 176.998 176.094 -0.925 0.000 1.055 150 V CA 1.961 63.668 62.300 -0.989 0.000 1.038 150 V CB -1.596 29.705 31.823 -0.869 0.000 0.651 150 V HN 0.946 nan 8.190 nan 0.000 0.450 151 W N 0.559 121.282 121.300 -0.962 0.000 3.077 151 W HA 0.360 5.021 4.660 0.000 0.000 0.245 151 W C 1.181 177.376 176.519 -0.541 0.000 1.316 151 W CA 0.269 56.852 57.345 -1.271 0.000 1.537 151 W CB -0.838 27.808 29.460 -1.357 0.000 1.131 151 W HN 0.197 nan 8.180 nan 0.000 0.695 152 D N 0.366 120.588 120.400 -0.297 0.000 2.441 152 D HA -0.040 4.600 4.640 0.001 0.000 0.210 152 D C 1.542 177.770 176.300 -0.120 0.000 1.102 152 D CA 0.261 54.207 54.000 -0.089 0.000 0.840 152 D CB 0.050 40.822 40.800 -0.045 0.000 0.990 152 D HN 0.301 nan 8.370 nan 0.000 0.505 153 E N 1.054 121.119 120.200 -0.225 0.000 2.049 153 E HA -0.192 4.159 4.350 0.001 0.000 0.198 153 E C 1.174 177.758 176.600 -0.028 0.000 1.007 153 E CA 1.189 57.490 56.400 -0.165 0.000 0.809 153 E CB 0.178 29.758 29.700 -0.200 0.000 0.749 153 E HN 0.164 nan 8.360 nan 0.000 0.450 154 D N -0.101 120.292 120.400 -0.012 0.000 2.097 154 D HA -0.130 4.510 4.640 0.001 0.000 0.195 154 D C 1.969 178.287 176.300 0.029 0.000 0.989 154 D CA 0.902 54.915 54.000 0.022 0.000 0.827 154 D CB -0.432 40.395 40.800 0.046 0.000 0.966 154 D HN 0.238 nan 8.370 nan 0.000 0.456 155 c N 0.130 118.753 118.600 0.039 0.000 2.468 155 c HA 0.009 4.580 4.570 0.001 0.000 0.277 155 c C 2.408 176.516 174.090 0.031 0.000 1.400 155 c CA -0.523 55.823 56.329 0.028 0.000 1.770 155 c CB -1.226 41.301 42.510 0.029 0.000 1.905 155 c HN 0.236 nan 8.230 nan 0.000 0.519 156 F N 2.487 122.380 119.950 -0.095 0.000 2.113 156 F HA -0.115 4.412 4.527 0.000 0.000 0.297 156 F C 2.335 178.076 175.800 -0.098 0.000 1.103 156 F CA 1.771 59.697 58.000 -0.124 0.000 1.248 156 F CB -0.176 38.681 39.000 -0.238 0.000 0.999 156 F HN 0.118 nan 8.300 nan 0.000 0.475 157 E N 0.709 120.944 120.200 0.059 0.000 2.072 157 E HA -0.150 4.201 4.350 0.001 0.000 0.191 157 E C 2.376 178.929 176.600 -0.078 0.000 0.985 157 E CA 1.168 57.560 56.400 -0.014 0.000 0.801 157 E CB -1.164 28.555 29.700 0.032 0.000 0.750 157 E HN 0.466 nan 8.360 nan 0.000 0.452 158 A N 1.663 124.449 122.820 -0.056 0.000 2.070 158 A HA 0.067 4.387 4.320 0.001 0.000 0.220 158 A C 1.592 179.123 177.584 -0.088 0.000 1.159 158 A CA 1.025 53.028 52.037 -0.057 0.000 0.656 158 A CB -0.469 18.512 19.000 -0.032 0.000 0.800 158 A HN 0.240 nan 8.150 nan 0.000 0.453 159 A N 0.000 122.733 122.820 -0.146 0.000 2.254 159 A HA 0.000 4.320 4.320 0.001 0.000 0.244 159 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 159 A CB 0.000 18.847 19.000 -0.255 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486