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 1dzj_1_A DATA FIRST_RESID 10 DATA SEQUENCE FELSGKWITS YIGSSDLEKI GENAPFQVFM RSIEFDDKES KVYLNFFSKE DATA SEQUENCE NGIcEEFSLI GTKQEGNTYD VNYAGNNKFV VSYASETALI ISNINVDEEG DATA SEQUENCE DKTIMTGLLG KGTDIEDQDL EKFKEVTREN GIPEENIVNI IERDDcPA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.828 175.800 0.047 0.000 0.967 10 F CA 0.000 58.014 58.000 0.024 0.000 1.383 10 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 11 E N 2.989 123.230 120.200 0.069 0.000 2.180 11 E HA 0.403 4.747 4.350 -0.010 0.000 0.283 11 E C -0.128 176.607 176.600 0.224 0.000 1.061 11 E CA 0.078 56.554 56.400 0.127 0.000 0.861 11 E CB 0.850 30.598 29.700 0.080 0.000 1.056 11 E HN 0.535 nan 8.360 nan 0.000 0.407 12 L N 2.533 123.924 121.223 0.280 0.000 2.354 12 L HA 0.215 4.548 4.340 -0.010 0.000 0.212 12 L C 0.523 177.837 176.870 0.741 0.000 1.091 12 L CA 0.613 55.704 54.840 0.419 0.000 0.828 12 L CB -0.206 41.894 42.059 0.069 0.000 0.973 12 L HN 0.316 nan 8.230 nan 0.000 0.461 13 S N -0.486 115.556 115.700 0.571 0.000 2.565 13 S HA 0.646 5.110 4.470 -0.010 0.000 0.276 13 S C 0.498 175.267 174.600 0.283 0.000 1.326 13 S CA 0.194 58.690 58.200 0.493 0.000 1.045 13 S CB 1.066 64.473 63.200 0.345 0.000 0.918 13 S HN 0.495 nan 8.310 nan 0.000 0.505 14 G N 2.121 111.038 108.800 0.194 0.000 2.302 14 G HA2 0.066 4.020 3.960 -0.010 0.000 0.264 14 G HA3 0.066 4.020 3.960 -0.010 0.000 0.264 14 G C -1.241 173.557 174.900 -0.170 0.000 1.335 14 G CA -0.974 44.093 45.100 -0.054 0.000 0.982 14 G HN 0.708 nan 8.290 nan 0.000 0.473 15 K N -0.372 119.825 120.400 -0.339 0.000 2.322 15 K HA 0.484 4.798 4.320 -0.010 0.000 0.283 15 K C -1.343 174.940 176.600 -0.528 0.000 1.042 15 K CA -0.371 55.748 56.287 -0.280 0.000 0.958 15 K CB 0.502 32.875 32.500 -0.213 0.000 0.984 15 K HN 0.474 nan 8.250 nan 0.000 0.473 16 W N 5.000 126.330 121.300 0.051 0.000 3.259 16 W HA 0.372 5.027 4.660 -0.009 0.000 0.331 16 W C -1.030 175.524 176.519 0.059 0.000 1.144 16 W CA -0.938 56.440 57.345 0.054 0.000 1.227 16 W CB 1.369 30.863 29.460 0.058 0.000 1.371 16 W HN 0.219 nan 8.180 nan 0.000 0.491 17 I N 2.498 123.254 120.570 0.311 0.000 2.509 17 I HA 0.323 4.487 4.170 -0.010 0.000 0.293 17 I C 0.313 176.536 176.117 0.177 0.000 1.020 17 I CA -0.924 60.498 61.300 0.204 0.000 1.088 17 I CB 1.429 39.504 38.000 0.124 0.000 1.267 17 I HN 0.283 nan 8.210 nan 0.000 0.430 18 T N 4.672 119.313 114.554 0.144 0.000 2.870 18 T HA 0.220 4.564 4.350 -0.010 0.000 0.300 18 T C 1.170 175.890 174.700 0.033 0.000 0.989 18 T CA -0.195 61.950 62.100 0.076 0.000 1.139 18 T CB 0.808 69.713 68.868 0.062 0.000 0.920 18 T HN 0.721 nan 8.240 nan 0.000 0.537 19 S N 1.677 117.362 115.700 -0.025 0.000 2.591 19 S HA 0.229 4.693 4.470 -0.010 0.000 0.235 19 S C -0.305 174.066 174.600 -0.381 0.000 1.074 19 S CA 0.007 58.130 58.200 -0.129 0.000 0.925 19 S CB 0.112 63.340 63.200 0.045 0.000 0.818 19 S HN 0.679 nan 8.310 nan 0.000 0.535 20 Y N 0.099 120.235 120.300 -0.273 0.000 2.534 20 Y HA 0.692 5.236 4.550 -0.010 0.000 0.345 20 Y C -0.675 175.051 175.900 -0.288 0.000 1.031 20 Y CA -1.155 56.760 58.100 -0.308 0.000 1.022 20 Y CB 1.346 39.498 38.460 -0.513 0.000 1.292 20 Y HN 0.009 nan 8.280 nan 0.000 0.459 21 I N 1.208 121.873 120.570 0.159 0.000 2.686 21 I HA 0.717 4.880 4.170 -0.010 0.000 0.295 21 I C -0.232 176.085 176.117 0.333 0.000 1.114 21 I CA -0.808 60.623 61.300 0.220 0.000 1.038 21 I CB 2.590 40.638 38.000 0.079 0.000 1.238 21 I HN 0.784 nan 8.210 nan 0.000 0.420 22 G N 2.173 111.160 108.800 0.311 0.000 2.524 22 G HA2 0.656 4.610 3.960 -0.010 0.000 0.310 22 G HA3 0.656 4.610 3.960 -0.010 0.000 0.310 22 G C -1.582 173.349 174.900 0.052 0.000 1.279 22 G CA -0.451 44.743 45.100 0.156 0.000 0.974 22 G HN 0.466 nan 8.290 nan 0.000 0.484 23 S N -0.818 114.891 115.700 0.016 0.000 2.536 23 S HA 0.471 4.935 4.470 -0.010 0.000 0.271 23 S C 1.152 175.736 174.600 -0.028 0.000 1.134 23 S CA 0.206 58.393 58.200 -0.021 0.000 0.897 23 S CB 1.613 64.804 63.200 -0.015 0.000 1.094 23 S HN 1.267 nan 8.310 nan 0.000 0.473 24 S N 1.931 117.604 115.700 -0.045 0.000 2.489 24 S HA 0.089 4.553 4.470 -0.010 0.000 0.228 24 S C 0.228 174.811 174.600 -0.028 0.000 0.995 24 S CA 0.529 58.705 58.200 -0.039 0.000 0.934 24 S CB -0.146 63.027 63.200 -0.045 0.000 0.771 24 S HN 0.671 nan 8.310 nan 0.000 0.522 25 D N 0.529 120.911 120.400 -0.029 0.000 2.440 25 D HA 0.342 4.975 4.640 -0.010 0.000 0.252 25 D C 0.810 177.111 176.300 0.000 0.000 1.180 25 D CA -0.454 53.537 54.000 -0.015 0.000 0.894 25 D CB 1.053 41.842 40.800 -0.019 0.000 1.111 25 D HN 0.132 nan 8.370 nan 0.000 0.544 26 L N 2.247 123.475 121.223 0.008 0.000 2.261 26 L HA -0.103 4.231 4.340 -0.010 0.000 0.216 26 L C 2.208 179.094 176.870 0.028 0.000 1.114 26 L CA 0.778 55.630 54.840 0.019 0.000 0.777 26 L CB -0.091 41.980 42.059 0.019 0.000 0.910 26 L HN 0.471 nan 8.230 nan 0.000 0.440 27 E N 0.827 121.042 120.200 0.025 0.000 2.265 27 E HA -0.196 4.148 4.350 -0.010 0.000 0.196 27 E C 1.578 178.208 176.600 0.051 0.000 0.996 27 E CA 0.955 57.375 56.400 0.032 0.000 0.832 27 E CB 0.249 29.965 29.700 0.026 0.000 0.756 27 E HN 0.377 nan 8.360 nan 0.000 0.491 28 K N 0.273 120.713 120.400 0.067 0.000 2.426 28 K HA 0.062 4.375 4.320 -0.010 0.000 0.193 28 K C 1.808 178.497 176.600 0.147 0.000 1.028 28 K CA 0.337 56.706 56.287 0.138 0.000 1.047 28 K CB 0.411 33.008 32.500 0.162 0.000 0.821 28 K HN 0.366 nan 8.250 nan 0.000 0.513 29 I N -3.805 116.815 120.570 0.084 0.000 4.050 29 I HA 0.324 4.488 4.170 -0.010 0.000 0.327 29 I C 0.706 176.846 176.117 0.039 0.000 1.473 29 I CA -0.654 60.685 61.300 0.066 0.000 1.124 29 I CB 0.666 38.702 38.000 0.060 0.000 1.129 29 I HN -0.209 nan 8.210 nan 0.000 0.428 30 G N 0.991 109.815 108.800 0.039 0.000 2.509 30 G HA2 0.349 4.303 3.960 -0.010 0.000 0.269 30 G HA3 0.349 4.303 3.960 -0.010 0.000 0.269 30 G C -0.673 174.248 174.900 0.035 0.000 1.416 30 G CA -0.441 44.681 45.100 0.037 0.000 1.052 30 G HN 0.253 nan 8.290 nan 0.000 0.542 31 E N 0.839 121.065 120.200 0.044 0.000 2.480 31 E HA 0.062 4.406 4.350 -0.010 0.000 0.258 31 E C 0.490 177.119 176.600 0.048 0.000 0.984 31 E CA 0.285 56.718 56.400 0.055 0.000 0.930 31 E CB 0.054 29.786 29.700 0.054 0.000 0.936 31 E HN 0.426 nan 8.360 nan 0.000 0.466 32 N N -0.102 118.633 118.700 0.058 0.000 2.708 32 N HA -0.250 4.484 4.740 -0.010 0.000 0.251 32 N C -0.534 174.990 175.510 0.023 0.000 1.123 32 N CA 1.122 54.204 53.050 0.053 0.000 0.739 32 N CB -1.244 37.277 38.487 0.057 0.000 1.113 32 N HN 0.510 nan 8.380 nan 0.000 0.561 33 A N 0.676 123.500 122.820 0.006 0.000 2.271 33 A HA 0.520 4.834 4.320 -0.010 0.000 0.288 33 A C -0.488 177.060 177.584 -0.059 0.000 1.094 33 A CA -0.921 51.114 52.037 -0.004 0.000 0.828 33 A CB 0.553 19.570 19.000 0.029 0.000 1.091 33 A HN -0.045 nan 8.150 nan 0.000 0.493 34 P HA -0.114 nan 4.420 nan 0.000 0.218 34 P C 0.420 177.428 177.300 -0.486 0.000 1.149 34 P CA 1.435 64.333 63.100 -0.337 0.000 0.817 34 P CB -0.003 31.390 31.700 -0.511 0.000 0.785 35 F N -0.558 119.365 119.950 -0.044 0.000 2.639 35 F HA 0.274 4.796 4.527 -0.007 0.000 0.300 35 F C 1.415 177.102 175.800 -0.188 0.000 1.109 35 F CA -0.295 57.644 58.000 -0.101 0.000 1.335 35 F CB -0.257 38.699 39.000 -0.073 0.000 1.014 35 F HN -0.110 nan 8.300 nan 0.000 0.537 36 Q N 2.047 121.763 119.800 -0.140 0.000 2.566 36 Q HA 0.337 4.671 4.340 -0.010 0.000 0.221 36 Q C -1.060 174.592 176.000 -0.580 0.000 1.195 36 Q CA -0.198 55.438 55.803 -0.278 0.000 0.967 36 Q CB 0.412 29.015 28.738 -0.225 0.000 1.337 36 Q HN 0.055 nan 8.270 nan 0.000 0.553 37 V N 4.763 124.369 119.914 -0.514 0.000 2.394 37 V HA 0.309 4.423 4.120 -0.010 0.000 0.282 37 V C -0.573 175.258 176.094 -0.438 0.000 1.031 37 V CA -0.515 61.442 62.300 -0.573 0.000 0.881 37 V CB 0.785 32.212 31.823 -0.661 0.000 0.982 37 V HN 0.554 nan 8.190 nan 0.000 0.451 38 F N 5.013 125.009 119.950 0.076 0.000 2.329 38 F HA 0.480 5.001 4.527 -0.010 0.000 0.362 38 F C 0.531 176.459 175.800 0.213 0.000 1.113 38 F CA -1.089 56.988 58.000 0.128 0.000 1.212 38 F CB 0.327 39.426 39.000 0.167 0.000 1.509 38 F HN 0.274 nan 8.300 nan 0.000 0.546 39 M N 2.583 122.334 119.600 0.251 0.000 2.250 39 M HA 0.129 4.603 4.480 -0.010 0.000 0.325 39 M C 1.198 177.677 176.300 0.297 0.000 1.084 39 M CA 0.609 56.058 55.300 0.249 0.000 1.161 39 M CB 0.704 33.390 32.600 0.143 0.000 1.481 39 M HN 0.523 nan 8.290 nan 0.000 0.449 40 R N 0.350 121.019 120.500 0.281 0.000 2.444 40 R HA 0.231 4.565 4.340 -0.010 0.000 0.201 40 R C 0.041 176.447 176.300 0.176 0.000 0.861 40 R CA 0.546 56.784 56.100 0.230 0.000 1.034 40 R CB 0.387 30.836 30.300 0.248 0.000 1.347 40 R HN 0.860 nan 8.270 nan 0.000 0.659 41 S N -0.330 115.479 115.700 0.182 0.000 2.567 41 S HA 0.627 5.090 4.470 -0.010 0.000 0.270 41 S C -0.900 173.805 174.600 0.175 0.000 1.152 41 S CA -0.866 57.437 58.200 0.170 0.000 0.835 41 S CB 1.802 65.053 63.200 0.084 0.000 1.115 41 S HN 0.037 nan 8.310 nan 0.000 0.459 42 I N 1.328 122.031 120.570 0.222 0.000 2.534 42 I HA 0.468 4.632 4.170 -0.010 0.000 0.288 42 I C -1.162 174.951 176.117 -0.007 0.000 1.077 42 I CA -0.529 60.796 61.300 0.042 0.000 1.051 42 I CB 2.202 40.167 38.000 -0.058 0.000 1.234 42 I HN 0.591 nan 8.210 nan 0.000 0.425 43 E N 6.127 126.269 120.200 -0.097 0.000 2.185 43 E HA 0.391 4.735 4.350 -0.010 0.000 0.261 43 E C -1.294 175.276 176.600 -0.051 0.000 0.879 43 E CA -0.544 55.853 56.400 -0.004 0.000 0.756 43 E CB 1.996 31.707 29.700 0.019 0.000 1.152 43 E HN 0.273 nan 8.360 nan 0.000 0.416 44 F N 1.669 121.720 119.950 0.168 0.000 2.404 44 F HA 0.138 4.658 4.527 -0.011 0.000 0.358 44 F C 1.028 176.943 175.800 0.191 0.000 1.120 44 F CA -0.554 57.545 58.000 0.165 0.000 1.144 44 F CB 0.785 39.873 39.000 0.147 0.000 1.133 44 F HN 0.144 nan 8.300 nan 0.000 0.495 45 D N 3.591 124.213 120.400 0.371 0.000 2.540 45 D HA 0.090 4.724 4.640 -0.010 0.000 0.251 45 D C 0.655 177.112 176.300 0.260 0.000 1.159 45 D CA -0.117 54.058 54.000 0.291 0.000 0.974 45 D CB 0.152 41.152 40.800 0.334 0.000 0.996 45 D HN 0.436 nan 8.370 nan 0.000 0.512 46 D N 1.551 122.092 120.400 0.236 0.000 2.263 46 D HA -0.168 4.465 4.640 -0.010 0.000 0.208 46 D C 1.604 177.979 176.300 0.124 0.000 0.971 46 D CA 0.709 54.817 54.000 0.180 0.000 0.867 46 D CB 0.398 41.284 40.800 0.144 0.000 0.929 46 D HN 0.433 nan 8.370 nan 0.000 0.492 47 K N 0.586 121.055 120.400 0.116 0.000 2.103 47 K HA -0.088 4.226 4.320 -0.010 0.000 0.204 47 K C 1.229 177.881 176.600 0.086 0.000 1.052 47 K CA 0.938 57.277 56.287 0.086 0.000 0.945 47 K CB 0.366 32.913 32.500 0.077 0.000 0.722 47 K HN -0.127 nan 8.250 nan 0.000 0.443 48 E N 0.248 120.516 120.200 0.112 0.000 2.476 48 E HA 0.081 4.425 4.350 -0.010 0.000 0.196 48 E C -0.410 176.254 176.600 0.107 0.000 1.029 48 E CA 0.054 56.517 56.400 0.106 0.000 0.896 48 E CB 0.824 30.601 29.700 0.128 0.000 1.012 48 E HN 0.146 nan 8.360 nan 0.000 0.475 49 S N 0.997 116.769 115.700 0.119 0.000 3.631 49 S HA -0.201 4.262 4.470 -0.010 0.000 0.366 49 S C 0.007 174.699 174.600 0.153 0.000 0.993 49 S CA 1.121 59.390 58.200 0.114 0.000 1.167 49 S CB -1.041 62.186 63.200 0.044 0.000 0.909 49 S HN 0.277 nan 8.310 nan 0.000 0.478 50 K N -0.644 119.888 120.400 0.219 0.000 2.466 50 K HA 0.811 5.125 4.320 -0.010 0.000 0.260 50 K C -0.898 175.835 176.600 0.222 0.000 1.011 50 K CA -0.846 55.548 56.287 0.178 0.000 0.871 50 K CB 2.425 34.944 32.500 0.032 0.000 1.404 50 K HN 0.043 nan 8.250 nan 0.000 0.450 51 V N 1.926 121.859 119.914 0.032 0.000 2.760 51 V HA 0.490 4.604 4.120 -0.010 0.000 0.309 51 V C -1.994 173.985 176.094 -0.191 0.000 1.077 51 V CA -0.557 61.686 62.300 -0.095 0.000 0.910 51 V CB 1.340 32.930 31.823 -0.388 0.000 1.008 51 V HN 0.609 nan 8.190 nan 0.000 0.424 52 Y N 6.124 126.345 120.300 -0.131 0.000 2.328 52 Y HA 0.719 5.263 4.550 -0.010 0.000 0.337 52 Y C -0.231 175.610 175.900 -0.098 0.000 0.966 52 Y CA -0.697 57.358 58.100 -0.075 0.000 1.136 52 Y CB 1.782 40.214 38.460 -0.047 0.000 1.170 52 Y HN 0.472 nan 8.280 nan 0.000 0.470 53 L N 3.877 125.132 121.223 0.052 0.000 2.333 53 L HA 0.461 4.795 4.340 -0.010 0.000 0.280 53 L C -0.662 176.239 176.870 0.052 0.000 1.004 53 L CA -0.429 54.447 54.840 0.060 0.000 0.820 53 L CB 1.569 43.672 42.059 0.074 0.000 1.247 53 L HN 0.601 nan 8.230 nan 0.000 0.416 54 N N 3.266 122.009 118.700 0.071 0.000 2.354 54 N HA 0.769 5.503 4.740 -0.010 0.000 0.287 54 N C -1.342 174.213 175.510 0.076 0.000 1.016 54 N CA -0.400 52.617 53.050 -0.055 0.000 0.871 54 N CB 1.205 39.671 38.487 -0.035 0.000 1.299 54 N HN 0.333 nan 8.380 nan 0.000 0.482 55 F N 0.562 120.480 119.950 -0.054 0.000 2.773 55 F HA 0.640 5.162 4.527 -0.009 0.000 0.314 55 F C -1.862 173.949 175.800 0.018 0.000 1.160 55 F CA -1.322 56.694 58.000 0.027 0.000 0.920 55 F CB 0.799 39.783 39.000 -0.026 0.000 1.323 55 F HN 0.130 nan 8.300 nan 0.000 0.457 56 F N 1.021 121.267 119.950 0.493 0.000 2.507 56 F HA 0.769 5.289 4.527 -0.011 0.000 0.327 56 F C 0.331 176.450 175.800 0.531 0.000 1.068 56 F CA -0.590 57.690 58.000 0.467 0.000 0.965 56 F CB 2.128 41.365 39.000 0.396 0.000 1.192 56 F HN 0.780 nan 8.300 nan 0.000 0.476 57 S N 1.554 117.654 115.700 0.666 0.000 2.651 57 S HA 0.648 5.112 4.470 -0.010 0.000 0.279 57 S C -1.613 173.233 174.600 0.410 0.000 1.148 57 S CA -0.897 57.519 58.200 0.360 0.000 0.837 57 S CB 1.593 64.937 63.200 0.240 0.000 1.138 57 S HN 0.586 nan 8.310 nan 0.000 0.478 58 K N 1.294 121.856 120.400 0.270 0.000 2.270 58 K HA 0.550 4.864 4.320 -0.010 0.000 0.255 58 K C -1.123 175.580 176.600 0.171 0.000 0.936 58 K CA -0.660 55.776 56.287 0.250 0.000 0.809 58 K CB 1.817 34.468 32.500 0.252 0.000 1.131 58 K HN 0.586 nan 8.250 nan 0.000 0.427 59 E N 1.873 122.168 120.200 0.157 0.000 2.256 59 E HA 0.183 4.527 4.350 -0.010 0.000 0.268 59 E C -0.791 175.863 176.600 0.089 0.000 0.877 59 E CA -0.635 55.832 56.400 0.112 0.000 0.757 59 E CB 1.350 31.122 29.700 0.120 0.000 1.183 59 E HN 0.556 nan 8.360 nan 0.000 0.418 60 N N 1.673 120.413 118.700 0.067 0.000 2.714 60 N HA -0.239 4.494 4.740 -0.010 0.000 0.250 60 N C 0.686 176.232 175.510 0.059 0.000 1.117 60 N CA 1.368 54.451 53.050 0.054 0.000 0.719 60 N CB -1.099 37.416 38.487 0.046 0.000 1.081 60 N HN 1.018 nan 8.380 nan 0.000 0.557 61 G N -0.864 107.981 108.800 0.075 0.000 2.168 61 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.263 61 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.263 61 G C 0.094 175.043 174.900 0.081 0.000 0.977 61 G CA 0.661 45.807 45.100 0.077 0.000 0.659 61 G HN 0.533 nan 8.290 nan 0.000 0.533 62 I N 0.664 121.289 120.570 0.092 0.000 2.441 62 I HA 0.318 4.482 4.170 -0.010 0.000 0.295 62 I C 0.943 177.147 176.117 0.144 0.000 0.994 62 I CA -1.188 60.167 61.300 0.091 0.000 1.144 62 I CB 1.676 39.717 38.000 0.069 0.000 1.314 62 I HN 0.060 nan 8.210 nan 0.000 0.445 63 c N 5.070 123.761 118.600 0.151 0.000 2.634 63 c HA 0.152 4.716 4.570 -0.010 0.000 0.418 63 c C 0.445 174.718 174.090 0.306 0.000 1.373 63 c CA -0.301 56.186 56.329 0.264 0.000 1.756 63 c CB -1.320 41.286 42.510 0.160 0.000 2.589 63 c HN 0.671 nan 8.230 nan 0.000 0.602 64 E N 1.159 121.582 120.200 0.371 0.000 2.266 64 E HA 0.423 4.766 4.350 -0.010 0.000 0.268 64 E C -0.876 175.757 176.600 0.055 0.000 0.879 64 E CA -0.518 55.974 56.400 0.152 0.000 0.762 64 E CB 2.139 31.885 29.700 0.076 0.000 1.199 64 E HN 0.725 nan 8.360 nan 0.000 0.422 65 E N 2.321 122.305 120.200 -0.361 0.000 2.191 65 E HA 0.456 4.800 4.350 -0.010 0.000 0.274 65 E C -1.439 174.699 176.600 -0.769 0.000 0.948 65 E CA -0.518 55.451 56.400 -0.719 0.000 0.802 65 E CB 0.823 29.965 29.700 -0.930 0.000 1.137 65 E HN 0.251 nan 8.360 nan 0.000 0.397 66 F N 1.042 120.560 119.950 -0.719 0.000 2.563 66 F HA 0.444 4.966 4.527 -0.009 0.000 0.316 66 F C -0.225 175.138 175.800 -0.729 0.000 1.076 66 F CA -0.754 56.808 58.000 -0.730 0.000 0.921 66 F CB 2.576 40.946 39.000 -1.050 0.000 1.209 66 F HN 0.218 nan 8.300 nan 0.000 0.462 67 S N 2.984 118.529 115.700 -0.258 0.000 2.789 67 S HA 0.654 5.118 4.470 -0.010 0.000 0.286 67 S C -0.881 173.675 174.600 -0.073 0.000 1.153 67 S CA -0.556 57.542 58.200 -0.170 0.000 1.084 67 S CB 0.501 63.639 63.200 -0.104 0.000 1.036 67 S HN 0.396 nan 8.310 nan 0.000 0.484 68 L N 3.328 124.516 121.223 -0.057 0.000 2.334 68 L HA 0.699 5.033 4.340 -0.010 0.000 0.270 68 L C -0.635 176.205 176.870 -0.051 0.000 1.018 68 L CA -1.017 53.821 54.840 -0.003 0.000 0.811 68 L CB 1.346 43.437 42.059 0.053 0.000 1.271 68 L HN 0.474 nan 8.230 nan 0.000 0.443 69 I N 0.726 121.246 120.570 -0.083 0.000 2.468 69 I HA 0.446 4.610 4.170 -0.010 0.000 0.285 69 I C 0.202 176.263 176.117 -0.093 0.000 1.039 69 I CA -0.261 60.898 61.300 -0.234 0.000 1.074 69 I CB 1.896 39.690 38.000 -0.342 0.000 1.228 69 I HN 0.645 nan 8.210 nan 0.000 0.436 70 G N 3.108 111.883 108.800 -0.043 0.000 2.552 70 G HA2 0.721 4.675 3.960 -0.010 0.000 0.324 70 G HA3 0.721 4.675 3.960 -0.010 0.000 0.324 70 G C -0.588 174.372 174.900 0.100 0.000 1.217 70 G CA -0.433 44.721 45.100 0.090 0.000 0.989 70 G HN 0.496 nan 8.290 nan 0.000 0.490 71 T N -1.840 112.789 114.554 0.124 0.000 2.807 71 T HA 0.533 4.877 4.350 -0.010 0.000 0.279 71 T C -0.242 174.474 174.700 0.027 0.000 0.993 71 T CA -0.835 61.315 62.100 0.085 0.000 0.970 71 T CB 2.007 70.892 68.868 0.028 0.000 0.950 71 T HN 0.498 nan 8.240 nan 0.000 0.441 72 K N 2.297 122.666 120.400 -0.051 0.000 2.401 72 K HA 0.212 4.526 4.320 -0.010 0.000 0.278 72 K C 0.009 176.442 176.600 -0.278 0.000 1.018 72 K CA -0.207 55.830 56.287 -0.416 0.000 0.981 72 K CB 0.399 32.697 32.500 -0.336 0.000 0.933 72 K HN 0.572 nan 8.250 nan 0.000 0.477 73 Q N 1.537 121.129 119.800 -0.346 0.000 3.017 73 Q HA 0.231 4.565 4.340 -0.010 0.000 0.299 73 Q C -0.723 175.159 176.000 -0.198 0.000 1.046 73 Q CA -0.806 54.876 55.803 -0.203 0.000 0.821 73 Q CB 0.540 29.184 28.738 -0.156 0.000 1.481 73 Q HN 0.580 nan 8.270 nan 0.000 0.494 74 E N 0.280 120.401 120.200 -0.131 0.000 2.437 74 E HA 0.179 4.523 4.350 -0.010 0.000 0.263 74 E C 0.147 176.676 176.600 -0.117 0.000 1.030 74 E CA 1.131 57.467 56.400 -0.107 0.000 0.934 74 E CB 0.215 29.871 29.700 -0.073 0.000 0.943 74 E HN 0.717 nan 8.360 nan 0.000 0.444 75 G N 4.398 113.138 108.800 -0.100 0.000 2.314 75 G HA2 -0.337 3.617 3.960 -0.010 0.000 0.292 75 G HA3 -0.337 3.617 3.960 -0.010 0.000 0.292 75 G C 0.234 175.069 174.900 -0.108 0.000 1.059 75 G CA 0.523 45.570 45.100 -0.088 0.000 0.982 75 G HN 0.687 nan 8.290 nan 0.000 0.505 76 N N -1.306 117.305 118.700 -0.148 0.000 2.721 76 N HA -0.191 4.542 4.740 -0.010 0.000 0.249 76 N C 0.762 176.150 175.510 -0.204 0.000 1.072 76 N CA 2.249 55.197 53.050 -0.169 0.000 0.710 76 N CB -1.527 36.916 38.487 -0.072 0.000 0.993 76 N HN 1.637 nan 8.380 nan 0.000 0.547 77 T N -3.352 111.015 114.554 -0.311 0.000 2.940 77 T HA 0.721 5.064 4.350 -0.010 0.000 0.288 77 T C -0.404 173.949 174.700 -0.578 0.000 1.033 77 T CA -0.595 61.330 62.100 -0.292 0.000 1.033 77 T CB 1.889 70.655 68.868 -0.170 0.000 1.079 77 T HN 0.091 nan 8.240 nan 0.000 0.496 78 Y N -0.319 119.684 120.300 -0.496 0.000 2.425 78 Y HA 0.523 5.066 4.550 -0.011 0.000 0.344 78 Y C -0.594 175.109 175.900 -0.328 0.000 0.969 78 Y CA -1.076 56.722 58.100 -0.504 0.000 1.052 78 Y CB 1.976 39.907 38.460 -0.881 0.000 1.215 78 Y HN 0.653 nan 8.280 nan 0.000 0.451 79 D N 1.860 122.268 120.400 0.012 0.000 2.168 79 D HA 0.570 5.204 4.640 -0.010 0.000 0.246 79 D C -1.254 175.144 176.300 0.162 0.000 1.050 79 D CA -0.203 53.846 54.000 0.080 0.000 0.857 79 D CB 2.240 43.065 40.800 0.041 0.000 1.169 79 D HN 0.302 nan 8.370 nan 0.000 0.453 80 V N 2.698 122.744 119.914 0.219 0.000 2.891 80 V HA 0.332 4.446 4.120 -0.010 0.000 0.304 80 V C -1.549 174.673 176.094 0.212 0.000 1.171 80 V CA -0.799 61.635 62.300 0.223 0.000 0.943 80 V CB 2.228 34.231 31.823 0.300 0.000 1.037 80 V HN 0.412 nan 8.190 nan 0.000 0.427 81 N N 4.814 123.620 118.700 0.178 0.000 2.434 81 N HA 0.531 5.265 4.740 -0.010 0.000 0.272 81 N C -1.384 174.281 175.510 0.258 0.000 1.040 81 N CA 0.032 53.189 53.050 0.178 0.000 0.956 81 N CB 1.255 39.814 38.487 0.119 0.000 1.108 81 N HN 0.781 nan 8.380 nan 0.000 0.481 82 Y N 0.757 121.104 120.300 0.079 0.000 2.243 82 Y HA 0.337 4.880 4.550 -0.011 0.000 0.315 82 Y C -0.429 175.477 175.900 0.011 0.000 1.286 82 Y CA -0.578 57.534 58.100 0.020 0.000 1.230 82 Y CB 0.165 38.623 38.460 -0.004 0.000 1.295 82 Y HN 0.727 nan 8.280 nan 0.000 0.401 83 A N 3.239 125.740 122.820 -0.532 0.000 2.783 83 A HA 0.197 4.511 4.320 -0.010 0.000 0.292 83 A C 1.565 179.118 177.584 -0.051 0.000 1.495 83 A CA 2.096 53.894 52.037 -0.398 0.000 0.787 83 A CB -2.073 16.522 19.000 -0.675 0.000 1.017 83 A HN 2.797 nan 8.150 nan 0.000 0.516 84 G N -1.289 107.509 108.800 -0.003 0.000 2.342 84 G HA2 0.174 4.127 3.960 -0.010 0.000 0.220 84 G HA3 0.174 4.127 3.960 -0.010 0.000 0.220 84 G C -0.757 174.202 174.900 0.100 0.000 1.243 84 G CA -0.169 44.964 45.100 0.056 0.000 1.083 84 G HN 1.112 nan 8.290 nan 0.000 0.500 85 N N 1.180 119.940 118.700 0.099 0.000 2.443 85 N HA 0.608 5.342 4.740 -0.010 0.000 0.295 85 N C -0.757 174.834 175.510 0.135 0.000 1.076 85 N CA -0.330 52.786 53.050 0.110 0.000 0.919 85 N CB 1.377 39.908 38.487 0.074 0.000 1.176 85 N HN 0.605 nan 8.380 nan 0.000 0.487 86 N N 0.241 119.043 118.700 0.170 0.000 2.225 86 N HA 0.317 5.051 4.740 -0.010 0.000 0.298 86 N C -1.113 174.516 175.510 0.199 0.000 1.076 86 N CA -0.733 52.434 53.050 0.194 0.000 0.792 86 N CB 2.588 41.245 38.487 0.283 0.000 1.498 86 N HN 0.331 nan 8.380 nan 0.000 0.474 87 K N 2.299 122.804 120.400 0.175 0.000 2.545 87 K HA 0.440 4.754 4.320 -0.010 0.000 0.252 87 K C -1.698 175.022 176.600 0.201 0.000 0.948 87 K CA -0.588 55.776 56.287 0.129 0.000 0.827 87 K CB 0.675 33.205 32.500 0.051 0.000 1.128 87 K HN 0.571 nan 8.250 nan 0.000 0.429 88 F N 1.450 121.465 119.950 0.108 0.000 2.620 88 F HA 0.795 5.315 4.527 -0.012 0.000 0.320 88 F C -1.576 174.327 175.800 0.172 0.000 1.069 88 F CA -1.200 56.864 58.000 0.106 0.000 0.953 88 F CB 1.417 40.468 39.000 0.085 0.000 1.322 88 F HN 0.076 nan 8.300 nan 0.000 0.479 89 V N 1.710 121.816 119.914 0.320 0.000 2.971 89 V HA 0.558 4.672 4.120 -0.010 0.000 0.309 89 V C -1.462 174.812 176.094 0.300 0.000 1.130 89 V CA -0.861 61.575 62.300 0.226 0.000 0.964 89 V CB 2.406 34.292 31.823 0.105 0.000 1.029 89 V HN 0.839 nan 8.190 nan 0.000 0.427 90 V N 6.301 126.371 119.914 0.259 0.000 2.326 90 V HA 0.170 4.283 4.120 -0.010 0.000 0.249 90 V C 1.438 177.608 176.094 0.127 0.000 1.114 90 V CA 0.645 63.057 62.300 0.187 0.000 1.028 90 V CB 0.104 31.995 31.823 0.113 0.000 1.170 90 V HN 1.031 nan 8.190 nan 0.000 0.494 91 S N 3.151 118.937 115.700 0.144 0.000 2.399 91 S HA -0.083 4.380 4.470 -0.010 0.000 0.231 91 S C 0.282 174.998 174.600 0.192 0.000 1.022 91 S CA 1.339 59.620 58.200 0.136 0.000 0.983 91 S CB -0.103 63.171 63.200 0.124 0.000 0.803 91 S HN 0.775 nan 8.310 nan 0.000 0.480 92 Y N -0.280 120.043 120.300 0.039 0.000 2.544 92 Y HA 0.590 5.134 4.550 -0.009 0.000 0.342 92 Y C -1.516 174.414 175.900 0.050 0.000 1.062 92 Y CA -1.197 56.931 58.100 0.046 0.000 1.023 92 Y CB 1.053 39.546 38.460 0.055 0.000 1.308 92 Y HN -0.053 nan 8.280 nan 0.000 0.457 93 A N 3.676 126.208 122.820 -0.479 0.000 2.437 93 A HA 0.734 5.047 4.320 -0.010 0.000 0.293 93 A C -1.215 176.191 177.584 -0.296 0.000 1.038 93 A CA 0.007 51.884 52.037 -0.266 0.000 0.708 93 A CB 1.022 20.042 19.000 0.033 0.000 1.251 93 A HN 1.219 nan 8.150 nan 0.000 0.409 94 S N 0.856 116.437 115.700 -0.197 0.000 2.810 94 S HA 0.549 5.013 4.470 -0.010 0.000 0.315 94 S C 0.624 175.157 174.600 -0.112 0.000 1.138 94 S CA 0.080 58.232 58.200 -0.079 0.000 0.889 94 S CB 1.022 64.235 63.200 0.023 0.000 1.236 94 S HN 0.832 nan 8.310 nan 0.000 0.548 95 E N -0.082 120.026 120.200 -0.154 0.000 2.347 95 E HA -0.072 4.272 4.350 -0.010 0.000 0.196 95 E C 1.087 177.695 176.600 0.013 0.000 1.008 95 E CA 1.438 57.734 56.400 -0.173 0.000 0.852 95 E CB -0.654 28.948 29.700 -0.163 0.000 0.783 95 E HN 0.781 nan 8.360 nan 0.000 0.505 96 T N -2.384 112.232 114.554 0.103 0.000 3.023 96 T HA 0.612 4.956 4.350 -0.010 0.000 0.253 96 T C 0.382 175.282 174.700 0.334 0.000 1.038 96 T CA -0.007 62.196 62.100 0.170 0.000 0.962 96 T CB 0.879 69.823 68.868 0.127 0.000 1.018 96 T HN 0.314 nan 8.240 nan 0.000 0.521 97 A N 0.604 123.645 122.820 0.369 0.000 2.601 97 A HA 0.735 5.049 4.320 -0.010 0.000 0.291 97 A C -2.043 175.593 177.584 0.086 0.000 1.075 97 A CA -0.987 51.257 52.037 0.346 0.000 0.671 97 A CB 0.803 19.979 19.000 0.294 0.000 1.277 97 A HN 0.290 nan 8.150 nan 0.000 0.417 98 L N 0.454 121.586 121.223 -0.153 0.000 2.370 98 L HA 0.675 5.008 4.340 -0.010 0.000 0.266 98 L C -1.077 175.809 176.870 0.027 0.000 1.002 98 L CA -0.573 54.156 54.840 -0.185 0.000 0.818 98 L CB 2.121 43.830 42.059 -0.583 0.000 1.325 98 L HN 0.628 nan 8.230 nan 0.000 0.418 99 I N 3.180 123.844 120.570 0.156 0.000 2.439 99 I HA 0.426 4.590 4.170 -0.010 0.000 0.285 99 I C -0.655 175.544 176.117 0.136 0.000 1.021 99 I CA -0.282 61.118 61.300 0.168 0.000 1.091 99 I CB 2.141 40.264 38.000 0.204 0.000 1.242 99 I HN 0.383 nan 8.210 nan 0.000 0.439 100 I N 4.803 125.434 120.570 0.101 0.000 2.412 100 I HA 0.346 4.510 4.170 -0.010 0.000 0.296 100 I C -0.117 176.068 176.117 0.113 0.000 0.987 100 I CA -0.300 61.065 61.300 0.109 0.000 1.180 100 I CB 1.962 39.975 38.000 0.021 0.000 1.340 100 I HN 0.464 nan 8.210 nan 0.000 0.455 101 S N 6.082 121.867 115.700 0.140 0.000 2.449 101 S HA 0.391 4.855 4.470 -0.010 0.000 0.310 101 S C -0.566 174.114 174.600 0.133 0.000 1.096 101 S CA -0.750 57.510 58.200 0.100 0.000 1.095 101 S CB 1.140 64.387 63.200 0.078 0.000 1.007 101 S HN 0.656 nan 8.310 nan 0.000 0.474 102 N N 2.869 121.607 118.700 0.063 0.000 2.225 102 N HA 0.506 5.240 4.740 -0.010 0.000 0.298 102 N C -1.654 173.848 175.510 -0.014 0.000 1.076 102 N CA -0.467 52.625 53.050 0.071 0.000 0.792 102 N CB 1.229 39.718 38.487 0.003 0.000 1.498 102 N HN 0.475 nan 8.380 nan 0.000 0.474 103 I N 2.554 123.133 120.570 0.015 0.000 2.389 103 I HA 0.246 4.410 4.170 -0.010 0.000 0.288 103 I C -0.302 175.795 176.117 -0.034 0.000 0.999 103 I CA -0.767 60.515 61.300 -0.030 0.000 1.129 103 I CB 1.628 39.625 38.000 -0.004 0.000 1.288 103 I HN 0.457 nan 8.210 nan 0.000 0.444 104 N N 6.141 124.778 118.700 -0.106 0.000 2.361 104 N HA 0.496 5.230 4.740 -0.010 0.000 0.302 104 N C -1.698 173.792 175.510 -0.032 0.000 1.074 104 N CA -0.339 52.665 53.050 -0.077 0.000 0.850 104 N CB 2.531 40.865 38.487 -0.255 0.000 1.228 104 N HN 0.257 nan 8.380 nan 0.000 0.491 105 V N 3.527 123.452 119.914 0.019 0.000 2.376 105 V HA 0.148 4.261 4.120 -0.010 0.000 0.287 105 V C -0.226 175.892 176.094 0.039 0.000 1.015 105 V CA -0.848 61.464 62.300 0.019 0.000 0.834 105 V CB 1.123 32.958 31.823 0.020 0.000 1.001 105 V HN 0.807 nan 8.190 nan 0.000 0.428 106 D N 2.937 123.359 120.400 0.036 0.000 2.447 106 D HA 0.119 4.753 4.640 -0.010 0.000 0.265 106 D C 0.958 177.272 176.300 0.024 0.000 1.250 106 D CA -0.484 53.542 54.000 0.042 0.000 1.046 106 D CB 0.853 41.681 40.800 0.047 0.000 1.095 106 D HN 0.472 nan 8.370 nan 0.000 0.555 107 E N -0.964 119.245 120.200 0.014 0.000 2.209 107 E HA -0.162 4.182 4.350 -0.010 0.000 0.196 107 E C 1.268 177.873 176.600 0.008 0.000 0.993 107 E CA 0.863 57.268 56.400 0.008 0.000 0.819 107 E CB 0.069 29.768 29.700 -0.001 0.000 0.745 107 E HN 0.429 nan 8.360 nan 0.000 0.477 108 E N -0.685 119.520 120.200 0.008 0.000 2.481 108 E HA -0.007 4.337 4.350 -0.010 0.000 0.195 108 E C 1.272 177.876 176.600 0.007 0.000 1.047 108 E CA 0.647 57.051 56.400 0.007 0.000 0.867 108 E CB 0.804 30.508 29.700 0.006 0.000 0.858 108 E HN 0.405 nan 8.360 nan 0.000 0.513 109 G N 1.736 110.542 108.800 0.009 0.000 2.175 109 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.244 109 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.244 109 G C -0.159 174.744 174.900 0.004 0.000 0.982 109 G CA 0.055 45.159 45.100 0.007 0.000 0.641 109 G HN 0.179 nan 8.290 nan 0.000 0.527 110 D N 0.776 121.178 120.400 0.004 0.000 2.350 110 D HA 0.417 5.050 4.640 -0.010 0.000 0.249 110 D C 0.463 176.760 176.300 -0.007 0.000 1.119 110 D CA 0.291 54.290 54.000 -0.001 0.000 0.886 110 D CB 1.308 42.108 40.800 0.001 0.000 1.195 110 D HN 0.419 nan 8.370 nan 0.000 0.437 111 K N 1.021 121.412 120.400 -0.014 0.000 2.183 111 K HA 0.423 4.736 4.320 -0.010 0.000 0.274 111 K C -0.988 175.587 176.600 -0.043 0.000 1.009 111 K CA -0.360 55.912 56.287 -0.025 0.000 0.888 111 K CB 0.826 33.314 32.500 -0.021 0.000 1.078 111 K HN 0.242 nan 8.250 nan 0.000 0.459 112 T N 4.234 118.745 114.554 -0.071 0.000 2.881 112 T HA 0.328 4.672 4.350 -0.010 0.000 0.290 112 T C -1.172 173.454 174.700 -0.124 0.000 1.000 112 T CA -0.643 61.397 62.100 -0.101 0.000 0.978 112 T CB 1.015 69.798 68.868 -0.142 0.000 0.997 112 T HN 0.539 nan 8.240 nan 0.000 0.443 113 I N 3.712 124.223 120.570 -0.098 0.000 2.392 113 I HA 0.706 4.869 4.170 -0.010 0.000 0.295 113 I C -0.884 175.172 176.117 -0.102 0.000 0.985 113 I CA -0.750 60.497 61.300 -0.089 0.000 1.221 113 I CB 0.662 38.628 38.000 -0.058 0.000 1.366 113 I HN 0.687 nan 8.210 nan 0.000 0.467 114 M N 5.697 125.233 119.600 -0.106 0.000 2.575 114 M HA 0.550 5.024 4.480 -0.010 0.000 0.284 114 M C -0.873 175.412 176.300 -0.025 0.000 1.253 114 M CA -0.696 54.553 55.300 -0.086 0.000 0.861 114 M CB 2.583 35.085 32.600 -0.164 0.000 1.733 114 M HN 0.634 nan 8.290 nan 0.000 0.462 115 T N -1.397 113.182 114.554 0.042 0.000 2.906 115 T HA 0.921 5.265 4.350 -0.010 0.000 0.295 115 T C -0.471 174.404 174.700 0.292 0.000 1.061 115 T CA -0.864 61.321 62.100 0.141 0.000 1.000 115 T CB 2.153 71.073 68.868 0.086 0.000 1.103 115 T HN 0.906 nan 8.240 nan 0.000 0.486 116 G N 0.821 109.785 108.800 0.274 0.000 2.701 116 G HA2 0.577 4.531 3.960 -0.010 0.000 0.300 116 G HA3 0.577 4.531 3.960 -0.010 0.000 0.300 116 G C -1.913 172.995 174.900 0.014 0.000 1.410 116 G CA -0.814 44.360 45.100 0.123 0.000 1.014 116 G HN 0.851 nan 8.290 nan 0.000 0.509 117 L N 2.291 123.339 121.223 -0.292 0.000 2.287 117 L HA 0.761 5.095 4.340 -0.010 0.000 0.287 117 L C -0.727 176.087 176.870 -0.093 0.000 1.022 117 L CA -0.720 53.964 54.840 -0.261 0.000 0.814 117 L CB 1.031 42.723 42.059 -0.612 0.000 1.217 117 L HN 0.408 nan 8.230 nan 0.000 0.420 118 L N 4.801 126.017 121.223 -0.012 0.000 2.342 118 L HA 0.958 5.292 4.340 -0.010 0.000 0.271 118 L C 0.369 177.413 176.870 0.291 0.000 1.008 118 L CA -0.621 54.280 54.840 0.102 0.000 0.818 118 L CB 1.788 43.855 42.059 0.013 0.000 1.296 118 L HN 0.747 nan 8.230 nan 0.000 0.427 119 G N 0.399 109.447 108.800 0.413 0.000 2.866 119 G HA2 0.394 4.348 3.960 -0.010 0.000 0.289 119 G HA3 0.394 4.348 3.960 -0.010 0.000 0.289 119 G C -0.215 174.859 174.900 0.290 0.000 1.396 119 G CA -0.405 44.947 45.100 0.419 0.000 0.848 119 G HN 0.396 nan 8.290 nan 0.000 0.515 120 K N -0.468 119.975 120.400 0.071 0.000 2.426 120 K HA 0.256 4.570 4.320 -0.010 0.000 0.193 120 K C 1.016 177.590 176.600 -0.043 0.000 1.028 120 K CA 0.771 56.989 56.287 -0.115 0.000 1.047 120 K CB 0.775 33.164 32.500 -0.184 0.000 0.821 120 K HN 0.692 nan 8.250 nan 0.000 0.513 121 G N -0.268 108.543 108.800 0.018 0.000 2.635 121 G HA2 0.018 3.972 3.960 -0.010 0.000 0.194 121 G HA3 0.018 3.972 3.960 -0.010 0.000 0.194 121 G C 0.271 175.186 174.900 0.024 0.000 1.198 121 G CA 0.170 45.276 45.100 0.009 0.000 0.972 121 G HN -0.031 nan 8.290 nan 0.000 0.520 122 T N -2.204 112.355 114.554 0.009 0.000 3.022 122 T HA 0.229 4.573 4.350 -0.010 0.000 0.250 122 T C 0.035 174.748 174.700 0.020 0.000 1.060 122 T CA 0.753 62.856 62.100 0.005 0.000 1.013 122 T CB 0.304 69.162 68.868 -0.017 0.000 0.982 122 T HN 0.144 nan 8.240 nan 0.000 0.508 123 D N 2.585 123.001 120.400 0.027 0.000 2.468 123 D HA 0.291 4.925 4.640 -0.010 0.000 0.218 123 D C -0.139 176.197 176.300 0.059 0.000 1.155 123 D CA -0.470 53.553 54.000 0.037 0.000 0.924 123 D CB 0.174 40.989 40.800 0.026 0.000 1.029 123 D HN 0.252 nan 8.370 nan 0.000 0.515 124 I N 2.055 122.674 120.570 0.080 0.000 2.692 124 I HA 0.042 4.206 4.170 -0.010 0.000 0.284 124 I C 0.989 177.155 176.117 0.083 0.000 1.159 124 I CA 0.012 61.374 61.300 0.103 0.000 1.423 124 I CB 0.205 38.300 38.000 0.159 0.000 1.380 124 I HN 0.244 nan 8.210 nan 0.000 0.580 125 E N 4.172 124.422 120.200 0.084 0.000 2.146 125 E HA 0.062 4.406 4.350 -0.010 0.000 0.282 125 E C 0.446 177.082 176.600 0.060 0.000 0.989 125 E CA -0.210 56.233 56.400 0.071 0.000 0.799 125 E CB 1.438 31.189 29.700 0.085 0.000 1.088 125 E HN 0.489 nan 8.360 nan 0.000 0.397 126 D N 2.966 123.393 120.400 0.045 0.000 2.149 126 D HA -0.243 4.391 4.640 -0.010 0.000 0.198 126 D C 1.711 178.025 176.300 0.024 0.000 0.990 126 D CA 1.552 55.568 54.000 0.026 0.000 0.839 126 D CB 0.310 41.123 40.800 0.022 0.000 0.948 126 D HN 0.492 nan 8.370 nan 0.000 0.460 127 Q N -0.210 119.615 119.800 0.042 0.000 2.135 127 Q HA -0.189 4.145 4.340 -0.010 0.000 0.204 127 Q C 1.244 177.270 176.000 0.043 0.000 0.981 127 Q CA 1.763 57.595 55.803 0.049 0.000 0.856 127 Q CB 0.055 28.840 28.738 0.078 0.000 0.902 127 Q HN 0.300 nan 8.270 nan 0.000 0.425 128 D N 0.107 120.548 120.400 0.069 0.000 2.149 128 D HA -0.123 4.511 4.640 -0.010 0.000 0.201 128 D C 1.818 178.113 176.300 -0.009 0.000 0.972 128 D CA 0.562 54.599 54.000 0.060 0.000 0.835 128 D CB -0.062 40.822 40.800 0.141 0.000 0.966 128 D HN 0.225 nan 8.370 nan 0.000 0.476 129 L N 1.419 122.640 121.223 -0.003 0.000 2.093 129 L HA -0.109 4.225 4.340 -0.010 0.000 0.208 129 L C 1.982 178.845 176.870 -0.013 0.000 1.085 129 L CA 1.576 56.396 54.840 -0.033 0.000 0.755 129 L CB -0.404 41.597 42.059 -0.097 0.000 0.904 129 L HN -0.133 nan 8.230 nan 0.000 0.435 130 E N -0.341 119.838 120.200 -0.035 0.000 2.106 130 E HA -0.173 4.171 4.350 -0.010 0.000 0.192 130 E C 2.114 178.663 176.600 -0.084 0.000 0.984 130 E CA 0.707 57.077 56.400 -0.051 0.000 0.806 130 E CB -0.126 29.552 29.700 -0.037 0.000 0.750 130 E HN 0.412 nan 8.360 nan 0.000 0.458 131 K N 0.337 120.660 120.400 -0.127 0.000 2.097 131 K HA -0.090 4.224 4.320 -0.010 0.000 0.205 131 K C 2.059 178.548 176.600 -0.185 0.000 1.050 131 K CA 0.451 56.598 56.287 -0.233 0.000 0.938 131 K CB -0.584 31.591 32.500 -0.542 0.000 0.718 131 K HN 0.147 nan 8.250 nan 0.000 0.442 132 F N 2.642 122.442 119.950 -0.250 0.000 2.134 132 F HA -0.190 4.334 4.527 -0.005 0.000 0.299 132 F C 1.930 177.644 175.800 -0.143 0.000 1.097 132 F CA 1.617 59.509 58.000 -0.180 0.000 1.264 132 F CB -0.048 38.859 39.000 -0.155 0.000 1.001 132 F HN -0.106 nan 8.300 nan 0.000 0.479 133 K N 0.088 120.312 120.400 -0.294 0.000 2.097 133 K HA -0.177 4.137 4.320 -0.010 0.000 0.206 133 K C 2.002 178.423 176.600 -0.297 0.000 1.049 133 K CA 1.830 57.897 56.287 -0.367 0.000 0.933 133 K CB -0.257 32.139 32.500 -0.173 0.000 0.717 133 K HN 0.367 nan 8.250 nan 0.000 0.442 134 E N 0.314 120.388 120.200 -0.210 0.000 2.051 134 E HA -0.163 4.181 4.350 -0.010 0.000 0.192 134 E C 1.989 178.486 176.600 -0.172 0.000 0.991 134 E CA 1.222 57.527 56.400 -0.159 0.000 0.799 134 E CB 0.027 29.655 29.700 -0.118 0.000 0.748 134 E HN -0.001 nan 8.360 nan 0.000 0.449 135 V N 0.906 120.700 119.914 -0.199 0.000 2.343 135 V HA -0.265 3.849 4.120 -0.010 0.000 0.247 135 V C 2.228 178.196 176.094 -0.211 0.000 1.051 135 V CA 2.124 64.325 62.300 -0.166 0.000 1.036 135 V CB -0.672 31.076 31.823 -0.127 0.000 0.654 135 V HN 0.363 nan 8.190 nan 0.000 0.451 136 T N -0.443 113.894 114.554 -0.362 0.000 2.708 136 T HA -0.239 4.105 4.350 -0.010 0.000 0.266 136 T C 2.058 176.625 174.700 -0.222 0.000 1.037 136 T CA 1.808 63.689 62.100 -0.364 0.000 1.146 136 T CB -0.274 68.225 68.868 -0.616 0.000 0.865 136 T HN 0.389 nan 8.240 nan 0.000 0.435 137 R N 1.033 121.411 120.500 -0.204 0.000 2.081 137 R HA -0.116 4.217 4.340 -0.010 0.000 0.235 137 R C 2.204 178.443 176.300 -0.102 0.000 1.131 137 R CA 1.656 57.675 56.100 -0.134 0.000 0.960 137 R CB -0.136 30.093 30.300 -0.118 0.000 0.856 137 R HN 0.502 nan 8.270 nan 0.000 0.436 138 E N -0.174 119.965 120.200 -0.101 0.000 2.204 138 E HA -0.151 4.193 4.350 -0.010 0.000 0.195 138 E C 0.963 177.524 176.600 -0.065 0.000 0.990 138 E CA 1.140 57.497 56.400 -0.073 0.000 0.821 138 E CB -0.068 29.593 29.700 -0.065 0.000 0.750 138 E HN 0.476 nan 8.360 nan 0.000 0.477 139 N N -0.546 118.107 118.700 -0.079 0.000 2.370 139 N HA 0.055 4.789 4.740 -0.010 0.000 0.198 139 N C 0.504 175.977 175.510 -0.061 0.000 1.156 139 N CA 0.356 53.367 53.050 -0.065 0.000 0.839 139 N CB 0.860 39.305 38.487 -0.070 0.000 0.989 139 N HN 0.200 nan 8.380 nan 0.000 0.468 140 G N 0.722 109.484 108.800 -0.063 0.000 2.155 140 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.257 140 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.257 140 G C 0.030 174.896 174.900 -0.056 0.000 0.983 140 G CA -0.145 44.923 45.100 -0.053 0.000 0.676 140 G HN 0.309 nan 8.290 nan 0.000 0.528 141 I N 2.836 123.362 120.570 -0.073 0.000 2.325 141 I HA 0.292 4.455 4.170 -0.010 0.000 0.291 141 I C -1.397 174.676 176.117 -0.074 0.000 1.019 141 I CA -2.290 58.968 61.300 -0.071 0.000 1.302 141 I CB 1.330 39.277 38.000 -0.089 0.000 1.401 141 I HN -0.063 nan 8.210 nan 0.000 0.485 142 P HA 0.004 nan 4.420 nan 0.000 0.272 142 P C 0.424 177.699 177.300 -0.041 0.000 1.223 142 P CA -0.205 62.869 63.100 -0.043 0.000 0.784 142 P CB 1.153 32.837 31.700 -0.026 0.000 0.923 143 E N 2.267 122.444 120.200 -0.039 0.000 2.118 143 E HA -0.221 4.122 4.350 -0.010 0.000 0.195 143 E C 1.439 178.043 176.600 0.006 0.000 0.992 143 E CA 1.657 58.041 56.400 -0.027 0.000 0.804 143 E CB -0.068 29.617 29.700 -0.024 0.000 0.741 143 E HN 0.645 nan 8.360 nan 0.000 0.458 144 E N -0.371 119.833 120.200 0.007 0.000 2.401 144 E HA -0.136 4.208 4.350 -0.010 0.000 0.199 144 E C 0.957 177.575 176.600 0.030 0.000 1.023 144 E CA 0.812 57.224 56.400 0.021 0.000 0.859 144 E CB -0.486 29.222 29.700 0.013 0.000 0.780 144 E HN 0.286 nan 8.360 nan 0.000 0.523 145 N N 0.578 119.291 118.700 0.022 0.000 2.313 145 N HA 0.194 4.928 4.740 -0.010 0.000 0.207 145 N C -0.386 175.160 175.510 0.061 0.000 1.141 145 N CA -0.185 52.883 53.050 0.030 0.000 0.830 145 N CB 0.399 38.890 38.487 0.007 0.000 1.008 145 N HN 0.162 nan 8.380 nan 0.000 0.481 146 I N 1.887 122.511 120.570 0.091 0.000 2.353 146 I HA 0.168 4.332 4.170 -0.010 0.000 0.293 146 I C 0.077 176.312 176.117 0.196 0.000 0.992 146 I CA -0.934 60.474 61.300 0.180 0.000 1.268 146 I CB 1.435 39.566 38.000 0.219 0.000 1.387 146 I HN -0.204 nan 8.210 nan 0.000 0.478 147 V N 2.451 122.492 119.914 0.212 0.000 2.513 147 V HA 0.444 4.558 4.120 -0.010 0.000 0.299 147 V C -0.270 175.899 176.094 0.126 0.000 1.035 147 V CA -0.806 61.582 62.300 0.147 0.000 0.889 147 V CB 1.574 33.450 31.823 0.090 0.000 0.988 147 V HN 0.816 nan 8.190 nan 0.000 0.440 148 N N 3.828 122.543 118.700 0.025 0.000 2.439 148 N HA 0.291 5.024 4.740 -0.010 0.000 0.243 148 N C 0.792 176.174 175.510 -0.212 0.000 1.088 148 N CA -0.666 52.218 53.050 -0.276 0.000 0.940 148 N CB 0.645 39.020 38.487 -0.185 0.000 1.180 148 N HN 0.753 nan 8.380 nan 0.000 0.505 149 I N 4.251 124.672 120.570 -0.248 0.000 2.406 149 I HA -0.197 3.967 4.170 -0.010 0.000 0.249 149 I C 1.829 177.933 176.117 -0.022 0.000 1.122 149 I CA 0.783 62.069 61.300 -0.024 0.000 1.431 149 I CB -0.647 37.374 38.000 0.035 0.000 1.087 149 I HN 0.675 nan 8.210 nan 0.000 0.424 150 I N 0.400 120.866 120.570 -0.174 0.000 2.264 150 I HA -0.263 3.901 4.170 -0.010 0.000 0.248 150 I C 2.158 178.205 176.117 -0.117 0.000 1.111 150 I CA 1.509 62.730 61.300 -0.133 0.000 1.382 150 I CB -0.823 37.084 38.000 -0.156 0.000 1.060 150 I HN 0.200 nan 8.210 nan 0.000 0.418 151 E N 0.990 121.118 120.200 -0.120 0.000 2.268 151 E HA -0.126 4.217 4.350 -0.010 0.000 0.195 151 E C 2.032 178.597 176.600 -0.058 0.000 0.995 151 E CA 0.752 57.105 56.400 -0.079 0.000 0.836 151 E CB 0.027 29.690 29.700 -0.062 0.000 0.763 151 E HN 0.552 nan 8.360 nan 0.000 0.491 152 R N 0.268 120.752 120.500 -0.026 0.000 2.365 152 R HA 0.047 4.381 4.340 -0.010 0.000 0.223 152 R C 0.165 176.351 176.300 -0.191 0.000 0.899 152 R CA -0.067 56.040 56.100 0.012 0.000 1.059 152 R CB 0.404 30.812 30.300 0.179 0.000 1.086 152 R HN -0.069 nan 8.270 nan 0.000 0.522 153 D N 2.389 122.568 120.400 -0.368 0.000 2.435 153 D HA -0.023 4.611 4.640 -0.010 0.000 0.230 153 D C -0.365 175.601 176.300 -0.556 0.000 1.215 153 D CA -0.074 53.407 54.000 -0.865 0.000 0.947 153 D CB 0.589 41.041 40.800 -0.580 0.000 1.048 153 D HN 0.163 nan 8.370 nan 0.000 0.512 154 D N 1.663 121.743 120.400 -0.534 0.000 2.593 154 D HA 0.067 4.701 4.640 -0.010 0.000 0.241 154 D C -0.026 176.060 176.300 -0.355 0.000 1.257 154 D CA -0.434 53.366 54.000 -0.334 0.000 0.828 154 D CB -1.010 39.665 40.800 -0.209 0.000 1.049 154 D HN 0.069 nan 8.370 nan 0.000 0.490 155 c N 0.886 119.182 118.600 -0.508 0.000 2.422 155 c HA 0.538 5.102 4.570 -0.010 0.000 0.364 155 c C -1.940 171.794 174.090 -0.593 0.000 1.251 155 c CA -1.114 54.875 56.329 -0.568 0.000 2.441 155 c CB 0.744 42.833 42.510 -0.701 0.000 2.393 155 c HN 0.242 nan 8.230 nan 0.000 0.606 156 P HA 0.232 nan 4.420 nan 0.000 0.266 156 P C -0.240 176.856 177.300 -0.340 0.000 1.195 156 P CA 0.338 63.175 63.100 -0.438 0.000 0.768 156 P CB 0.295 31.811 31.700 -0.306 0.000 0.838 157 A N 0.000 122.735 122.820 -0.142 0.000 2.254 157 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 157 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 157 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486