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 2z3f_1_D DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEGL NLQEMDDAEI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWDN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.212 174.600 -0.646 0.000 1.055 2 S CA 0.000 58.072 58.200 -0.213 0.000 1.107 2 S CB 0.000 63.276 63.200 0.127 0.000 0.593 3 I N 2.476 122.146 120.570 -1.501 0.000 2.761 3 I HA 0.158 4.328 4.170 0.000 0.000 0.261 3 I C 0.530 176.180 176.117 -0.780 0.000 1.198 3 I CA 0.665 61.264 61.300 -1.169 0.000 1.482 3 I CB -0.551 36.566 38.000 -1.472 0.000 1.100 3 I HN 0.516 nan 8.210 nan 0.000 0.445 4 V N 2.956 122.394 119.914 -0.792 0.000 2.540 4 V HA 0.417 4.537 4.120 0.000 0.000 0.302 4 V C -0.535 175.622 176.094 0.105 0.000 1.035 4 V CA -0.697 61.488 62.300 -0.193 0.000 0.873 4 V CB 2.237 34.000 31.823 -0.099 0.000 0.992 4 V HN 0.270 nan 8.190 nan 0.000 0.428 5 N N 4.366 123.202 118.700 0.227 0.000 2.371 5 N HA 0.525 5.265 4.740 0.000 0.000 0.291 5 N C -0.909 174.808 175.510 0.345 0.000 1.053 5 N CA -0.479 52.730 53.050 0.265 0.000 0.870 5 N CB 2.856 41.428 38.487 0.143 0.000 1.503 5 N HN 0.507 nan 8.380 nan 0.000 0.485 6 I N 2.721 123.507 120.570 0.360 0.000 2.452 6 I HA 0.039 4.209 4.170 0.000 0.000 0.287 6 I C 1.746 178.013 176.117 0.249 0.000 1.079 6 I CA -0.124 61.401 61.300 0.375 0.000 1.387 6 I CB 0.769 38.984 38.000 0.358 0.000 1.404 6 I HN 0.409 nan 8.210 nan 0.000 0.522 7 L N 4.654 126.013 121.223 0.226 0.000 2.102 7 L HA 0.052 4.392 4.340 0.000 0.000 0.202 7 L C 0.905 177.851 176.870 0.127 0.000 1.076 7 L CA 0.810 55.736 54.840 0.145 0.000 0.761 7 L CB -0.262 41.861 42.059 0.108 0.000 0.921 7 L HN 0.795 nan 8.230 nan 0.000 0.444 8 S N -1.151 114.630 115.700 0.135 0.000 2.550 8 S HA 0.536 5.006 4.470 0.000 0.000 0.270 8 S C -1.016 173.654 174.600 0.117 0.000 1.145 8 S CA -0.750 57.521 58.200 0.117 0.000 0.852 8 S CB 2.291 65.540 63.200 0.083 0.000 1.119 8 S HN -0.048 nan 8.310 nan 0.000 0.465 9 V N 1.494 121.491 119.914 0.137 0.000 2.569 9 V HA 0.676 4.796 4.120 0.000 0.000 0.301 9 V C -1.734 174.433 176.094 0.122 0.000 1.044 9 V CA -0.581 61.798 62.300 0.132 0.000 0.874 9 V CB 1.615 33.545 31.823 0.179 0.000 1.002 9 V HN 0.957 nan 8.190 nan 0.000 0.424 10 N N 4.476 123.220 118.700 0.073 0.000 2.372 10 N HA 0.528 5.268 4.740 0.000 0.000 0.291 10 N C -0.787 174.704 175.510 -0.030 0.000 1.024 10 N CA -0.357 52.707 53.050 0.024 0.000 0.873 10 N CB 2.327 40.815 38.487 0.002 0.000 1.206 10 N HN 0.604 nan 8.380 nan 0.000 0.486 11 V N 3.283 123.131 119.914 -0.111 0.000 2.432 11 V HA 0.178 4.298 4.120 0.000 0.000 0.275 11 V C 1.670 177.653 176.094 -0.185 0.000 1.043 11 V CA -0.332 61.804 62.300 -0.273 0.000 0.925 11 V CB 1.092 32.724 31.823 -0.317 0.000 0.985 11 V HN 0.591 nan 8.190 nan 0.000 0.466 12 L N 3.545 124.647 121.223 -0.201 0.000 2.127 12 L HA 0.100 4.440 4.340 0.000 0.000 0.203 12 L C 1.030 177.834 176.870 -0.110 0.000 1.080 12 L CA 0.609 55.375 54.840 -0.124 0.000 0.768 12 L CB -0.116 41.879 42.059 -0.107 0.000 0.924 12 L HN 0.846 nan 8.230 nan 0.000 0.444 13 N N 0.478 119.090 118.700 -0.148 0.000 2.699 13 N HA 0.138 4.878 4.740 0.000 0.000 0.232 13 N C -1.229 174.220 175.510 -0.102 0.000 1.027 13 N CA -0.131 52.852 53.050 -0.111 0.000 0.920 13 N CB 0.840 39.246 38.487 -0.136 0.000 1.148 13 N HN 0.084 nan 8.380 nan 0.000 0.509 14 N N 2.043 120.718 118.700 -0.042 0.000 2.478 14 N HA 0.413 5.153 4.740 0.000 0.000 0.291 14 N C -2.593 172.947 175.510 0.049 0.000 1.090 14 N CA -0.881 52.166 53.050 -0.004 0.000 0.911 14 N CB 1.946 40.410 38.487 -0.039 0.000 1.546 14 N HN 0.323 nan 8.380 nan 0.000 0.500 15 P HA 0.598 nan 4.420 nan 0.000 0.275 15 P C -1.376 176.094 177.300 0.283 0.000 1.266 15 P CA -0.584 62.644 63.100 0.213 0.000 0.793 15 P CB 1.043 32.915 31.700 0.287 0.000 1.074 16 A N -0.359 122.583 122.820 0.203 0.000 2.609 16 A HA 0.491 4.811 4.320 0.000 0.000 0.291 16 A C -0.694 176.556 177.584 -0.556 0.000 1.096 16 A CA -0.879 51.048 52.037 -0.183 0.000 0.684 16 A CB 1.097 19.941 19.000 -0.259 0.000 1.282 16 A HN 0.458 nan 8.150 nan 0.000 0.412 17 K N 0.200 119.951 120.400 -1.082 0.000 2.355 17 K HA 0.168 4.488 4.320 0.000 0.000 0.270 17 K C 0.608 176.911 176.600 -0.494 0.000 1.003 17 K CA -0.031 55.627 56.287 -1.048 0.000 0.957 17 K CB 0.357 32.311 32.500 -0.910 0.000 0.939 17 K HN 0.636 nan 8.250 nan 0.000 0.482 18 F N 2.243 121.941 119.950 -0.419 0.000 2.120 18 F HA -0.292 4.235 4.527 0.000 0.000 0.300 18 F C 2.095 177.709 175.800 -0.309 0.000 1.095 18 F CA 2.248 60.087 58.000 -0.268 0.000 1.249 18 F CB -0.012 38.888 39.000 -0.167 0.000 0.995 18 F HN 0.583 nan 8.300 nan 0.000 0.480 19 S N -1.369 114.282 115.700 -0.080 0.000 2.593 19 S HA 0.041 4.511 4.470 0.000 0.000 0.217 19 S C 0.244 174.683 174.600 -0.269 0.000 0.966 19 S CA -0.282 57.840 58.200 -0.129 0.000 0.914 19 S CB -0.607 62.586 63.200 -0.012 0.000 0.776 19 S HN 0.193 nan 8.310 nan 0.000 0.523 20 D N 3.882 124.059 120.400 -0.372 0.000 2.372 20 D HA 0.355 4.995 4.640 0.000 0.000 0.243 20 D C -2.483 173.550 176.300 -0.445 0.000 1.121 20 D CA -1.518 52.262 54.000 -0.366 0.000 0.898 20 D CB 0.676 41.240 40.800 -0.393 0.000 1.202 20 D HN 0.164 nan 8.370 nan 0.000 0.428 21 P HA 0.046 nan 4.420 nan 0.000 0.270 21 P C -0.648 176.416 177.300 -0.393 0.000 1.223 21 P CA 0.016 62.937 63.100 -0.299 0.000 0.785 21 P CB 0.238 31.846 31.700 -0.153 0.000 0.923 22 Y N 0.719 120.887 120.300 -0.219 0.000 2.319 22 Y HA 0.268 4.818 4.550 0.000 0.000 0.328 22 Y C 1.114 176.825 175.900 -0.315 0.000 1.133 22 Y CA 0.493 58.414 58.100 -0.298 0.000 1.265 22 Y CB 0.768 39.123 38.460 -0.175 0.000 1.218 22 Y HN 0.076 nan 8.280 nan 0.000 0.508 23 K N 4.486 124.702 120.400 -0.306 0.000 2.559 23 K HA 0.394 4.714 4.320 0.000 0.000 0.249 23 K C -1.692 174.707 176.600 -0.336 0.000 0.958 23 K CA -0.425 55.732 56.287 -0.217 0.000 0.901 23 K CB 1.012 33.417 32.500 -0.159 0.000 1.124 23 K HN 0.418 nan 8.250 nan 0.000 0.437 24 F N 1.271 121.166 119.950 -0.091 0.000 2.469 24 F HA 0.266 4.793 4.527 0.000 0.000 0.332 24 F C 0.526 176.224 175.800 -0.169 0.000 1.103 24 F CA -0.750 57.178 58.000 -0.120 0.000 0.979 24 F CB 1.691 40.622 39.000 -0.115 0.000 1.137 24 F HN 0.386 nan 8.300 nan 0.000 0.463 25 E N 4.229 124.422 120.200 -0.010 0.000 2.081 25 E HA 0.477 4.827 4.350 0.000 0.000 0.276 25 E C -1.160 175.338 176.600 -0.169 0.000 0.950 25 E CA -0.304 56.025 56.400 -0.119 0.000 0.776 25 E CB 0.734 30.394 29.700 -0.066 0.000 1.094 25 E HN 0.531 nan 8.360 nan 0.000 0.402 26 I N 3.483 123.798 120.570 -0.424 0.000 2.404 26 I HA 0.270 4.440 4.170 0.000 0.000 0.293 26 I C -0.281 175.762 176.117 -0.123 0.000 0.992 26 I CA -0.532 60.542 61.300 -0.377 0.000 1.149 26 I CB 2.164 39.653 38.000 -0.850 0.000 1.315 26 I HN 0.389 nan 8.210 nan 0.000 0.446 27 T N 6.669 121.267 114.554 0.073 0.000 2.812 27 T HA 0.648 4.998 4.350 0.000 0.000 0.282 27 T C -0.696 174.175 174.700 0.285 0.000 0.990 27 T CA -0.431 61.750 62.100 0.136 0.000 0.960 27 T CB 0.849 69.748 68.868 0.052 0.000 0.948 27 T HN 0.407 nan 8.240 nan 0.000 0.438 28 F N 0.383 120.438 119.950 0.175 0.000 2.613 28 F HA 0.806 5.333 4.527 -0.000 0.000 0.314 28 F C -0.601 175.292 175.800 0.155 0.000 1.075 28 F CA -1.457 56.674 58.000 0.219 0.000 0.945 28 F CB 1.378 40.603 39.000 0.376 0.000 1.310 28 F HN 0.508 nan 8.300 nan 0.000 0.467 29 E N 1.129 121.453 120.200 0.206 0.000 2.166 29 E HA 0.554 4.904 4.350 0.000 0.000 0.275 29 E C -1.710 174.971 176.600 0.135 0.000 0.941 29 E CA -0.862 55.573 56.400 0.060 0.000 0.784 29 E CB 1.816 31.541 29.700 0.041 0.000 1.115 29 E HN 0.853 nan 8.360 nan 0.000 0.399 30 C N 5.640 124.967 119.300 0.045 0.000 2.322 30 C HA 0.417 4.877 4.460 0.000 0.000 0.324 30 C C 1.036 175.987 174.990 -0.066 0.000 1.249 30 C CA -0.570 58.459 59.018 0.019 0.000 1.453 30 C CB -0.777 27.024 27.740 0.102 0.000 2.145 30 C HN 1.033 nan 8.230 nan 0.000 0.466 31 L N 2.988 124.127 121.223 -0.139 0.000 1.995 31 L HA 0.177 4.517 4.340 0.000 0.000 0.206 31 L C 1.360 178.154 176.870 -0.127 0.000 1.098 31 L CA 0.917 55.674 54.840 -0.139 0.000 0.762 31 L CB -0.646 41.303 42.059 -0.184 0.000 0.900 31 L HN 0.657 nan 8.230 nan 0.000 0.441 32 E N 0.468 120.565 120.200 -0.171 0.000 2.322 32 E HA 0.227 4.577 4.350 0.000 0.000 0.257 32 E C -2.291 174.245 176.600 -0.105 0.000 1.155 32 E CA -1.951 54.370 56.400 -0.131 0.000 0.936 32 E CB 0.285 29.894 29.700 -0.151 0.000 1.130 32 E HN 0.092 nan 8.360 nan 0.000 0.465 33 P HA 0.249 nan 4.420 nan 0.000 0.279 33 P C -0.942 176.348 177.300 -0.017 0.000 1.252 33 P CA -0.162 62.924 63.100 -0.023 0.000 0.811 33 P CB 0.773 32.472 31.700 -0.002 0.000 1.035 34 L N 1.399 122.640 121.223 0.031 0.000 2.370 34 L HA 0.428 4.768 4.340 0.000 0.000 0.266 34 L C 1.479 178.445 176.870 0.160 0.000 1.002 34 L CA -0.723 54.173 54.840 0.093 0.000 0.818 34 L CB 2.149 44.254 42.059 0.077 0.000 1.325 34 L HN 0.262 nan 8.230 nan 0.000 0.418 35 K N 0.134 120.664 120.400 0.217 0.000 2.099 35 K HA 0.115 4.435 4.320 0.000 0.000 0.203 35 K C 0.494 177.174 176.600 0.132 0.000 1.047 35 K CA 0.508 56.883 56.287 0.147 0.000 0.963 35 K CB 0.179 32.751 32.500 0.120 0.000 0.759 35 K HN 0.600 nan 8.250 nan 0.000 0.451 36 S N 1.161 116.962 115.700 0.169 0.000 2.681 36 S HA 0.172 4.642 4.470 0.000 0.000 0.270 36 S C -0.255 174.415 174.600 0.116 0.000 1.209 36 S CA -0.923 57.283 58.200 0.009 0.000 0.988 36 S CB 0.745 63.756 63.200 -0.314 0.000 1.006 36 S HN 0.041 nan 8.310 nan 0.000 0.558 37 D N 0.495 120.896 120.400 0.002 0.000 2.354 37 D HA 0.355 4.995 4.640 0.000 0.000 0.247 37 D C -0.232 176.107 176.300 0.066 0.000 1.138 37 D CA -0.310 53.717 54.000 0.045 0.000 0.958 37 D CB 0.420 41.213 40.800 -0.013 0.000 1.144 37 D HN 0.278 nan 8.370 nan 0.000 0.458 38 L N 1.052 122.323 121.223 0.080 0.000 2.305 38 L HA 0.190 4.530 4.340 0.000 0.000 0.281 38 L C 0.434 177.228 176.870 -0.126 0.000 1.085 38 L CA -0.176 54.666 54.840 0.003 0.000 0.813 38 L CB 0.457 42.499 42.059 -0.029 0.000 1.157 38 L HN 0.166 nan 8.230 nan 0.000 0.436 39 E N 3.273 123.332 120.200 -0.234 0.000 2.028 39 E HA 0.168 4.518 4.350 0.000 0.000 0.266 39 E C -1.351 175.053 176.600 -0.326 0.000 0.962 39 E CA -0.368 55.907 56.400 -0.209 0.000 0.784 39 E CB 0.543 30.144 29.700 -0.166 0.000 1.114 39 E HN 0.323 nan 8.360 nan 0.000 0.414 40 W N 2.560 123.719 121.300 -0.234 0.000 2.313 40 W HA 0.391 5.051 4.660 -0.000 0.000 0.328 40 W C 0.430 176.827 176.519 -0.203 0.000 1.197 40 W CA -0.377 56.793 57.345 -0.292 0.000 1.235 40 W CB 0.913 30.064 29.460 -0.515 0.000 1.158 40 W HN 0.218 nan 8.180 nan 0.000 0.578 41 K N 1.933 122.472 120.400 0.230 0.000 2.546 41 K HA 0.649 4.969 4.320 0.000 0.000 0.264 41 K C -2.316 174.506 176.600 0.369 0.000 0.937 41 K CA -0.931 55.525 56.287 0.281 0.000 0.833 41 K CB 1.743 34.294 32.500 0.086 0.000 1.378 41 K HN 0.466 nan 8.250 nan 0.000 0.432 42 L N 2.059 123.456 121.223 0.290 0.000 2.410 42 L HA 0.562 4.902 4.340 0.000 0.000 0.270 42 L C -1.543 175.344 176.870 0.027 0.000 0.983 42 L CA 0.112 55.003 54.840 0.084 0.000 0.822 42 L CB 2.453 44.454 42.059 -0.096 0.000 1.285 42 L HN 0.675 nan 8.230 nan 0.000 0.409 43 T N 3.907 118.458 114.554 -0.005 0.000 2.840 43 T HA 0.296 4.646 4.350 0.000 0.000 0.287 43 T C -1.305 173.409 174.700 0.022 0.000 0.991 43 T CA -0.153 61.960 62.100 0.022 0.000 0.964 43 T CB 0.623 69.498 68.868 0.012 0.000 0.954 43 T HN 0.388 nan 8.240 nan 0.000 0.438 44 Y N 3.881 124.155 120.300 -0.042 0.000 2.336 44 Y HA 0.478 5.028 4.550 0.000 0.000 0.335 44 Y C -0.278 175.638 175.900 0.027 0.000 1.046 44 Y CA -0.659 57.429 58.100 -0.020 0.000 1.198 44 Y CB 0.619 39.087 38.460 0.014 0.000 1.182 44 Y HN 0.374 nan 8.280 nan 0.000 0.502 45 V N 8.155 127.808 119.914 -0.434 0.000 2.356 45 V HA 0.134 4.254 4.120 0.000 0.000 0.258 45 V C 1.110 176.977 176.094 -0.378 0.000 1.065 45 V CA 0.771 62.896 62.300 -0.292 0.000 0.935 45 V CB 0.521 32.217 31.823 -0.212 0.000 1.061 45 V HN 1.138 nan 8.190 nan 0.000 0.484 46 G N 3.478 112.254 108.800 -0.039 0.000 2.448 46 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 46 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 46 G C 0.671 175.552 174.900 -0.032 0.000 1.135 46 G CA 0.740 45.899 45.100 0.098 0.000 0.784 46 G HN 0.643 nan 8.290 nan 0.000 0.543 47 S N -1.600 114.088 115.700 -0.020 0.000 2.572 47 S HA 0.569 5.039 4.470 0.000 0.000 0.274 47 S C 0.894 175.487 174.600 -0.012 0.000 1.150 47 S CA 0.231 58.397 58.200 -0.057 0.000 0.944 47 S CB 1.475 64.652 63.200 -0.038 0.000 1.071 47 S HN 0.400 nan 8.310 nan 0.000 0.479 48 A N 2.934 125.741 122.820 -0.021 0.000 1.972 48 A HA -0.024 4.296 4.320 0.000 0.000 0.219 48 A C 1.986 179.579 177.584 0.016 0.000 1.169 48 A CA 2.310 54.347 52.037 -0.000 0.000 0.635 48 A CB -1.062 17.941 19.000 0.006 0.000 0.810 48 A HN 1.138 nan 8.150 nan 0.000 0.446 49 T N -4.579 109.988 114.554 0.021 0.000 3.044 49 T HA 0.328 4.678 4.350 0.000 0.000 0.250 49 T C 0.513 175.251 174.700 0.064 0.000 1.081 49 T CA 0.686 62.808 62.100 0.036 0.000 1.040 49 T CB 0.009 68.896 68.868 0.032 0.000 0.962 49 T HN 0.355 nan 8.240 nan 0.000 0.506 50 S N -0.033 115.727 115.700 0.100 0.000 2.614 50 S HA 0.345 4.815 4.470 0.000 0.000 0.275 50 S C 0.166 174.857 174.600 0.152 0.000 1.161 50 S CA -0.653 57.631 58.200 0.141 0.000 0.969 50 S CB 1.984 65.318 63.200 0.223 0.000 1.059 50 S HN 0.273 nan 8.310 nan 0.000 0.482 51 Q N 2.299 122.148 119.800 0.082 0.000 2.436 51 Q HA -0.047 4.293 4.340 0.000 0.000 0.209 51 Q C 1.818 177.848 176.000 0.049 0.000 0.965 51 Q CA 1.451 57.287 55.803 0.055 0.000 0.910 51 Q CB -0.016 28.735 28.738 0.020 0.000 0.980 51 Q HN 0.874 nan 8.270 nan 0.000 0.491 52 S N -1.069 114.648 115.700 0.028 0.000 2.447 52 S HA -0.136 4.334 4.470 0.000 0.000 0.233 52 S C 1.023 175.532 174.600 -0.152 0.000 1.006 52 S CA 0.580 58.725 58.200 -0.091 0.000 0.957 52 S CB -0.250 62.834 63.200 -0.193 0.000 0.773 52 S HN 0.470 nan 8.310 nan 0.000 0.507 53 Y N 1.808 122.128 120.300 0.033 0.000 2.461 53 Y HA 0.334 4.884 4.550 -0.000 0.000 0.277 53 Y C 0.178 176.122 175.900 0.074 0.000 1.182 53 Y CA -0.852 57.282 58.100 0.057 0.000 1.276 53 Y CB -0.285 38.213 38.460 0.063 0.000 1.087 53 Y HN 0.179 nan 8.280 nan 0.000 0.519 54 D N 1.546 122.040 120.400 0.156 0.000 2.458 54 D HA 0.027 4.667 4.640 0.000 0.000 0.243 54 D C -0.208 176.169 176.300 0.128 0.000 1.146 54 D CA 0.484 54.554 54.000 0.117 0.000 0.877 54 D CB 0.586 41.421 40.800 0.058 0.000 1.176 54 D HN 0.324 nan 8.370 nan 0.000 0.461 55 Q N 1.791 121.692 119.800 0.169 0.000 2.348 55 Q HA 0.410 4.750 4.340 0.000 0.000 0.265 55 Q C -0.191 175.877 176.000 0.114 0.000 0.998 55 Q CA -0.554 55.337 55.803 0.147 0.000 0.831 55 Q CB 1.806 30.657 28.738 0.188 0.000 1.251 55 Q HN 0.399 nan 8.270 nan 0.000 0.456 56 I N 4.304 124.921 120.570 0.077 0.000 2.389 56 I HA -0.094 4.077 4.170 0.000 0.000 0.295 56 I C 1.162 177.324 176.117 0.076 0.000 1.117 56 I CA 0.176 61.517 61.300 0.068 0.000 1.317 56 I CB 0.360 38.391 38.000 0.052 0.000 1.431 56 I HN 0.649 nan 8.210 nan 0.000 0.521 57 L N 4.792 126.062 121.223 0.078 0.000 2.056 57 L HA -0.005 4.335 4.340 0.000 0.000 0.207 57 L C 0.449 177.370 176.870 0.084 0.000 1.078 57 L CA 1.322 56.205 54.840 0.071 0.000 0.749 57 L CB -0.202 41.888 42.059 0.051 0.000 0.901 57 L HN 0.638 nan 8.230 nan 0.000 0.433 58 D N -2.025 118.450 120.400 0.125 0.000 2.728 58 D HA 0.253 4.893 4.640 0.000 0.000 0.249 58 D C -1.071 175.428 176.300 0.331 0.000 1.225 58 D CA -0.064 54.053 54.000 0.194 0.000 0.748 58 D CB 1.944 42.854 40.800 0.184 0.000 1.326 58 D HN -0.023 nan 8.370 nan 0.000 0.426 59 T N -1.377 113.355 114.554 0.296 0.000 2.916 59 T HA 0.822 5.172 4.350 0.000 0.000 0.292 59 T C -1.110 173.706 174.700 0.194 0.000 1.064 59 T CA -0.805 61.444 62.100 0.248 0.000 1.011 59 T CB 2.068 71.003 68.868 0.111 0.000 1.152 59 T HN 0.265 nan 8.240 nan 0.000 0.510 60 L N 0.963 122.192 121.223 0.009 0.000 2.543 60 L HA 0.585 4.925 4.340 0.000 0.000 0.265 60 L C -1.854 174.982 176.870 -0.057 0.000 0.945 60 L CA -0.754 54.054 54.840 -0.054 0.000 0.869 60 L CB 1.775 43.687 42.059 -0.246 0.000 1.294 60 L HN 0.836 nan 8.230 nan 0.000 0.405 61 L N 5.484 126.686 121.223 -0.036 0.000 2.276 61 L HA 0.660 5.000 4.340 0.000 0.000 0.286 61 L C -0.651 176.172 176.870 -0.079 0.000 1.061 61 L CA -0.780 54.035 54.840 -0.041 0.000 0.807 61 L CB 1.583 43.623 42.059 -0.032 0.000 1.177 61 L HN 0.366 nan 8.230 nan 0.000 0.429 62 V N 2.589 122.448 119.914 -0.092 0.000 2.448 62 V HA 0.940 5.060 4.120 0.000 0.000 0.295 62 V C 0.348 176.414 176.094 -0.046 0.000 1.025 62 V CA -0.322 61.868 62.300 -0.182 0.000 0.859 62 V CB 1.341 32.865 31.823 -0.498 0.000 0.988 62 V HN 0.977 nan 8.190 nan 0.000 0.431 63 G N 4.824 113.617 108.800 -0.011 0.000 2.328 63 G HA2 0.545 4.505 3.960 0.000 0.000 0.295 63 G HA3 0.545 4.505 3.960 0.000 0.000 0.295 63 G C -3.250 171.675 174.900 0.041 0.000 1.413 63 G CA -0.677 44.449 45.100 0.044 0.000 0.817 63 G HN 0.591 nan 8.290 nan 0.000 0.546 64 P HA 0.413 nan 4.420 nan 0.000 0.271 64 P C -0.145 177.216 177.300 0.102 0.000 1.216 64 P CA -0.418 62.727 63.100 0.074 0.000 0.776 64 P CB 0.853 32.589 31.700 0.060 0.000 0.881 65 I N 4.281 124.934 120.570 0.138 0.000 2.483 65 I HA 0.105 4.275 4.170 0.000 0.000 0.291 65 I C -1.688 174.507 176.117 0.131 0.000 1.112 65 I CA -1.972 59.441 61.300 0.189 0.000 1.350 65 I CB -0.738 37.395 38.000 0.222 0.000 1.419 65 I HN 0.233 nan 8.210 nan 0.000 0.523 66 P HA 0.283 nan 4.420 nan 0.000 0.273 66 P C 0.065 177.388 177.300 0.039 0.000 1.250 66 P CA -0.354 62.778 63.100 0.053 0.000 0.793 66 P CB 0.935 32.653 31.700 0.030 0.000 1.011 67 I N -0.497 120.077 120.570 0.007 0.000 2.566 67 I HA 0.480 4.650 4.170 0.000 0.000 0.303 67 I C 1.225 177.321 176.117 -0.036 0.000 0.983 67 I CA 0.734 62.026 61.300 -0.013 0.000 1.235 67 I CB 0.971 38.958 38.000 -0.021 0.000 1.386 67 I HN 0.713 nan 8.210 nan 0.000 0.494 68 G N 5.916 114.686 108.800 -0.050 0.000 2.826 68 G HA2 -0.139 3.821 3.960 0.000 0.000 0.233 68 G HA3 -0.139 3.821 3.960 0.000 0.000 0.233 68 G C -0.747 174.085 174.900 -0.113 0.000 1.296 68 G CA -0.674 44.386 45.100 -0.066 0.000 1.001 68 G HN 0.386 nan 8.290 nan 0.000 0.576 69 I N 2.794 123.282 120.570 -0.135 0.000 2.439 69 I HA 0.514 4.684 4.170 0.000 0.000 0.285 69 I C -0.755 175.218 176.117 -0.240 0.000 1.021 69 I CA -1.019 60.171 61.300 -0.184 0.000 1.091 69 I CB 1.061 39.002 38.000 -0.099 0.000 1.242 69 I HN 0.503 nan 8.210 nan 0.000 0.439 70 N N 6.018 124.441 118.700 -0.463 0.000 2.262 70 N HA 0.544 5.284 4.740 0.000 0.000 0.295 70 N C -0.889 174.451 175.510 -0.283 0.000 1.161 70 N CA -0.726 52.065 53.050 -0.431 0.000 0.767 70 N CB 3.531 41.658 38.487 -0.600 0.000 1.499 70 N HN 0.535 nan 8.380 nan 0.000 0.476 71 K N -0.228 120.179 120.400 0.011 0.000 2.443 71 K HA 0.731 5.051 4.320 0.000 0.000 0.251 71 K C -1.305 175.508 176.600 0.356 0.000 0.972 71 K CA -0.685 55.702 56.287 0.167 0.000 0.833 71 K CB 2.106 34.633 32.500 0.045 0.000 1.317 71 K HN 0.498 nan 8.250 nan 0.000 0.441 72 F N -1.901 118.099 119.950 0.082 0.000 2.789 72 F HA 0.635 5.162 4.527 -0.000 0.000 0.319 72 F C -1.736 174.083 175.800 0.032 0.000 1.168 72 F CA -1.420 56.609 58.000 0.050 0.000 0.934 72 F CB 1.166 40.191 39.000 0.041 0.000 1.375 72 F HN 0.113 nan 8.300 nan 0.000 0.480 73 V N 2.393 122.376 119.914 0.115 0.000 2.384 73 V HA 0.314 4.434 4.120 0.000 0.000 0.287 73 V C -1.127 175.098 176.094 0.218 0.000 1.020 73 V CA -0.473 61.844 62.300 0.029 0.000 0.850 73 V CB 1.226 33.093 31.823 0.073 0.000 0.987 73 V HN 0.607 nan 8.190 nan 0.000 0.436 74 F N 4.970 124.879 119.950 -0.069 0.000 2.371 74 F HA 0.482 5.009 4.527 0.000 0.000 0.363 74 F C 0.244 176.133 175.800 0.148 0.000 1.122 74 F CA -1.271 56.787 58.000 0.097 0.000 1.129 74 F CB 0.926 39.951 39.000 0.041 0.000 1.173 74 F HN 0.604 nan 8.300 nan 0.000 0.489 75 E N 4.496 124.847 120.200 0.251 0.000 2.133 75 E HA 0.679 5.029 4.350 0.000 0.000 0.274 75 E C -1.563 175.002 176.600 -0.058 0.000 0.930 75 E CA -0.606 55.819 56.400 0.041 0.000 0.770 75 E CB 1.071 30.817 29.700 0.077 0.000 1.104 75 E HN 0.712 nan 8.360 nan 0.000 0.403 76 A N 4.478 127.210 122.820 -0.148 0.000 2.414 76 A HA 0.420 4.740 4.320 0.000 0.000 0.306 76 A C -0.908 176.689 177.584 0.021 0.000 1.054 76 A CA -0.955 51.006 52.037 -0.126 0.000 0.724 76 A CB 1.121 19.916 19.000 -0.341 0.000 1.267 76 A HN 0.701 nan 8.150 nan 0.000 0.418 77 D N 2.781 123.199 120.400 0.030 0.000 2.419 77 D HA 0.256 4.896 4.640 0.000 0.000 0.236 77 D C -2.000 174.328 176.300 0.046 0.000 1.165 77 D CA -0.242 53.766 54.000 0.013 0.000 0.882 77 D CB 0.347 41.158 40.800 0.018 0.000 1.201 77 D HN 0.346 nan 8.370 nan 0.000 0.443 78 P HA 0.257 nan 4.420 nan 0.000 0.276 78 P C -2.677 174.558 177.300 -0.109 0.000 1.261 78 P CA -1.285 61.711 63.100 -0.174 0.000 0.800 78 P CB -0.169 31.346 31.700 -0.308 0.000 1.066 79 P HA 0.135 nan 4.420 nan 0.000 0.272 79 P C -0.179 177.087 177.300 -0.056 0.000 1.230 79 P CA 0.032 62.984 63.100 -0.247 0.000 0.788 79 P CB 0.169 31.399 31.700 -0.785 0.000 0.949 80 N N 2.018 120.718 118.700 0.001 0.000 2.426 80 N HA 0.085 4.825 4.740 0.000 0.000 0.257 80 N C 0.617 176.170 175.510 0.072 0.000 1.002 80 N CA -0.278 52.801 53.050 0.048 0.000 0.942 80 N CB 0.095 38.607 38.487 0.042 0.000 1.112 80 N HN 0.215 nan 8.380 nan 0.000 0.499 81 I N 3.007 123.623 120.570 0.076 0.000 2.454 81 I HA -0.152 4.018 4.170 0.000 0.000 0.254 81 I C 1.069 177.203 176.117 0.028 0.000 1.156 81 I CA 1.258 62.575 61.300 0.027 0.000 1.433 81 I CB 0.018 37.974 38.000 -0.073 0.000 1.082 81 I HN 0.510 nan 8.210 nan 0.000 0.432 82 D N 0.179 120.601 120.400 0.036 0.000 2.263 82 D HA -0.083 4.557 4.640 0.000 0.000 0.208 82 D C 1.888 178.235 176.300 0.079 0.000 0.971 82 D CA 1.064 55.090 54.000 0.044 0.000 0.867 82 D CB -0.065 40.756 40.800 0.035 0.000 0.929 82 D HN 0.385 nan 8.370 nan 0.000 0.492 83 L N 0.254 121.540 121.223 0.106 0.000 2.611 83 L HA 0.170 4.510 4.340 0.000 0.000 0.229 83 L C 0.758 177.780 176.870 0.253 0.000 1.137 83 L CA -0.122 54.813 54.840 0.160 0.000 0.901 83 L CB -0.041 42.107 42.059 0.148 0.000 1.098 83 L HN -0.110 nan 8.230 nan 0.000 0.456 84 L N 0.399 121.734 121.223 0.187 0.000 2.439 84 L HA 0.154 4.494 4.340 0.000 0.000 0.261 84 L C -0.962 175.953 176.870 0.076 0.000 1.153 84 L CA -1.400 53.535 54.840 0.158 0.000 0.808 84 L CB 0.479 42.605 42.059 0.112 0.000 1.126 84 L HN -0.162 nan 8.230 nan 0.000 0.460 85 P HA -0.101 nan 4.420 nan 0.000 0.216 85 P C -0.892 176.367 177.300 -0.069 0.000 1.153 85 P CA 1.180 64.128 63.100 -0.253 0.000 0.848 85 P CB 0.306 31.658 31.700 -0.580 0.000 0.787 86 Q N -2.919 116.847 119.800 -0.057 0.000 2.462 86 Q HA 0.322 4.662 4.340 0.000 0.000 0.285 86 Q C 0.025 176.015 176.000 -0.017 0.000 1.035 86 Q CA -0.887 54.903 55.803 -0.022 0.000 0.799 86 Q CB 0.916 29.640 28.738 -0.024 0.000 1.452 86 Q HN -0.268 nan 8.270 nan 0.000 0.404 87 L N 1.341 122.552 121.223 -0.021 0.000 2.081 87 L HA -0.213 4.127 4.340 0.000 0.000 0.212 87 L C 1.897 178.737 176.870 -0.049 0.000 1.080 87 L CA 2.705 57.518 54.840 -0.045 0.000 0.754 87 L CB -0.475 41.553 42.059 -0.050 0.000 0.893 87 L HN 0.894 nan 8.230 nan 0.000 0.433 88 S N -2.013 113.670 115.700 -0.028 0.000 2.507 88 S HA -0.111 4.359 4.470 0.000 0.000 0.235 88 S C 1.512 176.115 174.600 0.005 0.000 0.988 88 S CA 0.786 58.976 58.200 -0.016 0.000 0.944 88 S CB -0.530 62.664 63.200 -0.010 0.000 0.762 88 S HN 0.441 nan 8.310 nan 0.000 0.526 89 D N 2.016 122.423 120.400 0.011 0.000 2.264 89 D HA -0.049 4.591 4.640 0.000 0.000 0.208 89 D C 2.189 178.553 176.300 0.108 0.000 0.966 89 D CA 1.010 55.034 54.000 0.040 0.000 0.864 89 D CB -0.396 40.417 40.800 0.021 0.000 0.933 89 D HN 0.504 nan 8.370 nan 0.000 0.499 90 V N -1.000 118.981 119.914 0.113 0.000 2.469 90 V HA -0.137 3.983 4.120 0.000 0.000 0.251 90 V C 1.229 177.430 176.094 0.178 0.000 1.064 90 V CA 0.763 63.182 62.300 0.197 0.000 1.066 90 V CB -0.956 30.834 31.823 -0.056 0.000 0.667 90 V HN 0.002 nan 8.190 nan 0.000 0.461 91 L N 1.171 122.451 121.223 0.094 0.000 2.453 91 L HA 0.654 4.994 4.340 0.000 0.000 0.261 91 L C 1.296 178.225 176.870 0.098 0.000 1.179 91 L CA 0.647 55.541 54.840 0.091 0.000 0.813 91 L CB -0.239 41.851 42.059 0.051 0.000 1.110 91 L HN 0.562 nan 8.230 nan 0.000 0.466 92 G N 1.099 109.957 108.800 0.096 0.000 2.539 92 G HA2 -0.221 3.739 3.960 0.000 0.000 0.256 92 G HA3 -0.221 3.739 3.960 0.000 0.000 0.256 92 G C -0.575 174.395 174.900 0.116 0.000 1.233 92 G CA -0.474 44.679 45.100 0.088 0.000 0.936 92 G HN 0.508 nan 8.290 nan 0.000 0.571 93 V N 2.153 122.130 119.914 0.106 0.000 2.432 93 V HA 0.657 4.777 4.120 0.000 0.000 0.275 93 V C 1.025 177.213 176.094 0.156 0.000 1.043 93 V CA 0.683 63.067 62.300 0.141 0.000 0.925 93 V CB 0.638 32.531 31.823 0.116 0.000 0.985 93 V HN 1.466 nan 8.190 nan 0.000 0.466 94 T N 2.182 116.838 114.554 0.170 0.000 2.858 94 T HA 0.827 5.177 4.350 0.000 0.000 0.285 94 T C -0.699 174.033 174.700 0.053 0.000 1.052 94 T CA -0.784 61.365 62.100 0.082 0.000 1.009 94 T CB 1.913 70.808 68.868 0.044 0.000 1.241 94 T HN 0.261 nan 8.240 nan 0.000 0.542 95 V N 1.276 121.124 119.914 -0.110 0.000 2.864 95 V HA 0.744 4.864 4.120 0.000 0.000 0.314 95 V C -0.216 175.774 176.094 -0.174 0.000 1.073 95 V CA -1.047 61.157 62.300 -0.161 0.000 0.956 95 V CB 1.480 33.172 31.823 -0.218 0.000 1.023 95 V HN 1.035 nan 8.190 nan 0.000 0.435 96 I N 0.937 121.449 120.570 -0.096 0.000 2.969 96 I HA 0.724 4.894 4.170 0.000 0.000 0.307 96 I C -1.546 174.539 176.117 -0.054 0.000 1.149 96 I CA -1.042 60.212 61.300 -0.077 0.000 1.008 96 I CB 2.456 40.412 38.000 -0.073 0.000 1.232 96 I HN 0.376 nan 8.210 nan 0.000 0.435 97 L N 4.654 125.841 121.223 -0.059 0.000 2.372 97 L HA 0.476 4.816 4.340 0.000 0.000 0.273 97 L C -0.867 175.986 176.870 -0.030 0.000 0.989 97 L CA -0.619 54.190 54.840 -0.052 0.000 0.841 97 L CB 1.889 43.914 42.059 -0.056 0.000 1.225 97 L HN 0.502 nan 8.230 nan 0.000 0.414 98 L N 3.500 124.715 121.223 -0.012 0.000 2.305 98 L HA 0.692 5.032 4.340 0.000 0.000 0.281 98 L C 0.103 177.006 176.870 0.054 0.000 1.085 98 L CA 0.606 55.455 54.840 0.015 0.000 0.813 98 L CB 1.509 43.545 42.059 -0.037 0.000 1.157 98 L HN 0.676 nan 8.230 nan 0.000 0.436 99 S N 5.007 120.762 115.700 0.091 0.000 2.556 99 S HA 0.713 5.183 4.470 0.000 0.000 0.271 99 S C -1.290 173.129 174.600 -0.302 0.000 1.135 99 S CA -0.689 57.460 58.200 -0.084 0.000 0.858 99 S CB 1.294 64.439 63.200 -0.092 0.000 1.114 99 S HN 0.900 nan 8.310 nan 0.000 0.468 100 C N 2.516 121.403 119.300 -0.689 0.000 2.626 100 C HA 0.977 5.437 4.460 0.000 0.000 0.310 100 C C -0.032 174.377 174.990 -0.968 0.000 1.191 100 C CA 0.383 58.707 59.018 -1.157 0.000 1.517 100 C CB 0.682 27.272 27.740 -1.918 0.000 2.102 100 C HN 1.324 nan 8.230 nan 0.000 0.479 101 A N 2.997 125.477 122.820 -0.567 0.000 2.515 101 A HA 0.807 5.127 4.320 0.000 0.000 0.296 101 A C -2.042 175.569 177.584 0.045 0.000 1.094 101 A CA -0.360 51.556 52.037 -0.201 0.000 0.718 101 A CB 1.259 20.132 19.000 -0.211 0.000 1.307 101 A HN 0.988 nan 8.150 nan 0.000 0.408 102 Y N 0.846 121.100 120.300 -0.077 0.000 2.332 102 Y HA 0.452 5.002 4.550 0.000 0.000 0.326 102 Y C -0.035 175.769 175.900 -0.160 0.000 0.978 102 Y CA -0.183 57.834 58.100 -0.139 0.000 1.205 102 Y CB 0.975 39.251 38.460 -0.307 0.000 1.131 102 Y HN 0.957 nan 8.280 nan 0.000 0.462 103 E N 5.130 125.014 120.200 -0.527 0.000 2.273 103 E HA -0.363 3.987 4.350 0.000 0.000 0.177 103 E C -0.092 176.373 176.600 -0.225 0.000 1.511 103 E CA 1.104 57.270 56.400 -0.390 0.000 0.675 103 E CB -0.570 28.873 29.700 -0.430 0.000 1.094 103 E HN 0.882 nan 8.360 nan 0.000 0.348 104 D N 0.078 120.364 120.400 -0.190 0.000 2.882 104 D HA -0.231 4.409 4.640 0.000 0.000 0.229 104 D C -0.871 175.339 176.300 -0.149 0.000 1.167 104 D CA 1.367 55.276 54.000 -0.151 0.000 0.759 104 D CB -0.955 39.768 40.800 -0.129 0.000 1.088 104 D HN 0.564 nan 8.370 nan 0.000 0.425 105 N N 0.887 119.498 118.700 -0.150 0.000 2.491 105 N HA 0.175 4.915 4.740 0.000 0.000 0.274 105 N C -0.795 174.628 175.510 -0.145 0.000 1.023 105 N CA -0.532 52.425 53.050 -0.155 0.000 0.902 105 N CB 1.555 39.951 38.487 -0.151 0.000 1.267 105 N HN 0.137 nan 8.380 nan 0.000 0.503 106 E N 2.577 122.650 120.200 -0.213 0.000 2.351 106 E HA -0.021 4.329 4.350 0.000 0.000 0.266 106 E C -0.179 176.378 176.600 -0.071 0.000 1.031 106 E CA 0.033 56.288 56.400 -0.242 0.000 0.911 106 E CB 0.327 29.809 29.700 -0.362 0.000 0.986 106 E HN 0.615 nan 8.360 nan 0.000 0.446 107 F N 3.673 123.586 119.950 -0.063 0.000 2.706 107 F HA 0.425 4.952 4.527 0.000 0.000 0.308 107 F C -0.502 175.408 175.800 0.183 0.000 1.095 107 F CA -0.512 57.524 58.000 0.060 0.000 1.244 107 F CB 0.711 39.624 39.000 -0.144 0.000 1.063 107 F HN 0.199 nan 8.300 nan 0.000 0.582 108 V N 1.179 120.967 119.914 -0.209 0.000 2.966 108 V HA 0.494 4.614 4.120 0.000 0.000 0.288 108 V C -1.731 174.259 176.094 -0.174 0.000 1.380 108 V CA -0.753 61.441 62.300 -0.176 0.000 0.966 108 V CB 2.161 33.851 31.823 -0.221 0.000 1.115 108 V HN 0.371 nan 8.190 nan 0.000 0.436 109 R N 4.775 125.233 120.500 -0.070 0.000 2.531 109 R HA 0.680 5.020 4.340 0.000 0.000 0.293 109 R C -2.189 174.058 176.300 -0.089 0.000 1.124 109 R CA -0.350 55.726 56.100 -0.040 0.000 0.945 109 R CB 2.018 32.368 30.300 0.083 0.000 1.195 109 R HN 0.588 nan 8.270 nan 0.000 0.433 110 V N 3.384 123.236 119.914 -0.102 0.000 2.347 110 V HA 0.547 4.667 4.120 0.000 0.000 0.280 110 V C 0.689 176.603 176.094 -0.299 0.000 1.021 110 V CA -0.665 61.508 62.300 -0.212 0.000 0.847 110 V CB 1.425 33.145 31.823 -0.172 0.000 0.990 110 V HN 0.831 nan 8.190 nan 0.000 0.444 111 G N 3.476 112.057 108.800 -0.364 0.000 2.371 111 G HA2 0.635 4.595 3.960 0.000 0.000 0.326 111 G HA3 0.635 4.595 3.960 0.000 0.000 0.326 111 G C -1.540 173.056 174.900 -0.506 0.000 1.127 111 G CA -0.299 44.597 45.100 -0.340 0.000 0.885 111 G HN 0.496 nan 8.290 nan 0.000 0.477 112 Y N -0.185 120.012 120.300 -0.172 0.000 2.462 112 Y HA 0.433 4.983 4.550 0.000 0.000 0.346 112 Y C -0.446 175.338 175.900 -0.194 0.000 0.976 112 Y CA -0.721 57.319 58.100 -0.100 0.000 1.044 112 Y CB 2.039 40.521 38.460 0.036 0.000 1.230 112 Y HN 0.536 nan 8.280 nan 0.000 0.455 113 Y N 1.156 121.569 120.300 0.189 0.000 2.301 113 Y HA 0.596 5.146 4.550 -0.000 0.000 0.325 113 Y C -0.304 175.685 175.900 0.149 0.000 1.203 113 Y CA -0.623 57.553 58.100 0.127 0.000 1.255 113 Y CB 1.223 39.737 38.460 0.090 0.000 1.232 113 Y HN 0.206 nan 8.280 nan 0.000 0.501 114 V N 3.436 123.528 119.914 0.297 0.000 2.612 114 V HA 0.235 4.355 4.120 0.000 0.000 0.301 114 V C -0.711 175.508 176.094 0.209 0.000 1.059 114 V CA -1.376 61.061 62.300 0.229 0.000 0.886 114 V CB 1.631 33.587 31.823 0.223 0.000 1.007 114 V HN 0.749 nan 8.190 nan 0.000 0.426 115 N N 3.630 122.436 118.700 0.176 0.000 2.524 115 N HA 0.436 5.176 4.740 0.000 0.000 0.283 115 N C -0.795 174.818 175.510 0.172 0.000 1.142 115 N CA -0.179 52.962 53.050 0.152 0.000 0.984 115 N CB 1.195 39.753 38.487 0.118 0.000 1.155 115 N HN 0.685 nan 8.380 nan 0.000 0.467 116 N N 1.469 120.269 118.700 0.167 0.000 2.454 116 N HA 0.235 4.975 4.740 0.000 0.000 0.291 116 N C -1.229 174.373 175.510 0.153 0.000 1.079 116 N CA -0.385 52.781 53.050 0.193 0.000 0.893 116 N CB 2.314 40.943 38.487 0.237 0.000 1.512 116 N HN 0.418 nan 8.380 nan 0.000 0.497 117 E N 1.521 121.819 120.200 0.163 0.000 2.312 117 E HA 0.408 4.758 4.350 0.000 0.000 0.267 117 E C -0.791 175.893 176.600 0.138 0.000 0.894 117 E CA -0.583 55.891 56.400 0.123 0.000 0.773 117 E CB 3.174 32.932 29.700 0.096 0.000 1.241 117 E HN 0.450 nan 8.360 nan 0.000 0.432 118 M N 1.493 121.149 119.600 0.093 0.000 2.311 118 M HA 0.206 4.686 4.480 0.000 0.000 0.325 118 M C -0.287 176.054 176.300 0.069 0.000 1.061 118 M CA -0.633 54.721 55.300 0.090 0.000 0.957 118 M CB 1.720 34.350 32.600 0.051 0.000 1.646 118 M HN 0.440 nan 8.290 nan 0.000 0.434 119 E N 2.954 123.203 120.200 0.083 0.000 2.558 119 E HA 0.166 4.516 4.350 0.000 0.000 0.255 119 E C 0.830 177.445 176.600 0.025 0.000 0.968 119 E CA 1.555 57.980 56.400 0.042 0.000 0.939 119 E CB 0.166 29.899 29.700 0.056 0.000 0.921 119 E HN 0.919 nan 8.360 nan 0.000 0.477 120 G N 3.308 112.113 108.800 0.008 0.000 2.175 120 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 120 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 120 G C -0.255 174.648 174.900 0.005 0.000 0.982 120 G CA 0.166 45.268 45.100 0.004 0.000 0.641 120 G HN 0.529 nan 8.290 nan 0.000 0.527 121 L N 1.249 122.478 121.223 0.011 0.000 2.313 121 L HA 0.721 5.061 4.340 0.000 0.000 0.283 121 L C -0.265 176.612 176.870 0.011 0.000 1.013 121 L CA -1.159 53.688 54.840 0.012 0.000 0.816 121 L CB 1.570 43.640 42.059 0.018 0.000 1.236 121 L HN 0.116 nan 8.230 nan 0.000 0.419 122 N N 5.146 123.850 118.700 0.008 0.000 2.645 122 N HA 0.168 4.908 4.740 0.000 0.000 0.233 122 N C 0.685 176.201 175.510 0.010 0.000 1.058 122 N CA -0.066 52.989 53.050 0.007 0.000 0.942 122 N CB 0.573 39.062 38.487 0.003 0.000 1.210 122 N HN 0.798 nan 8.380 nan 0.000 0.512 123 L N 1.931 123.163 121.223 0.015 0.000 2.362 123 L HA -0.142 4.198 4.340 0.000 0.000 0.219 123 L C 1.559 178.437 176.870 0.013 0.000 1.134 123 L CA 0.876 55.727 54.840 0.017 0.000 0.807 123 L CB 0.088 42.163 42.059 0.026 0.000 0.927 123 L HN 0.457 nan 8.230 nan 0.000 0.447 124 Q N -0.504 119.302 119.800 0.010 0.000 2.163 124 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 124 Q C 1.927 177.929 176.000 0.005 0.000 0.954 124 Q CA 0.823 56.630 55.803 0.007 0.000 0.851 124 Q CB 0.035 28.776 28.738 0.005 0.000 0.928 124 Q HN 0.189 nan 8.270 nan 0.000 0.459 125 E N -0.381 119.821 120.200 0.004 0.000 2.515 125 E HA -0.007 4.343 4.350 0.000 0.000 0.201 125 E C 0.038 176.640 176.600 0.003 0.000 1.071 125 E CA 0.553 56.955 56.400 0.003 0.000 0.880 125 E CB -0.019 29.683 29.700 0.002 0.000 0.828 125 E HN 0.415 nan 8.360 nan 0.000 0.540 126 M N 1.212 120.815 119.600 0.005 0.000 2.537 126 M HA 0.170 4.650 4.480 0.000 0.000 0.324 126 M C -0.113 176.190 176.300 0.005 0.000 1.187 126 M CA -0.816 54.487 55.300 0.005 0.000 0.993 126 M CB 1.769 34.373 32.600 0.007 0.000 1.666 126 M HN -0.169 nan 8.290 nan 0.000 0.461 127 D N 0.241 120.644 120.400 0.005 0.000 2.299 127 D HA 0.181 4.821 4.640 0.000 0.000 0.243 127 D C -0.043 176.260 176.300 0.005 0.000 0.982 127 D CA -0.455 53.547 54.000 0.004 0.000 0.924 127 D CB 1.244 42.046 40.800 0.003 0.000 1.238 127 D HN 0.591 nan 8.370 nan 0.000 0.484 128 D N 0.791 121.194 120.400 0.005 0.000 2.347 128 D HA -0.315 4.325 4.640 0.000 0.000 0.189 128 D C 1.794 178.096 176.300 0.003 0.000 1.020 128 D CA 2.704 56.707 54.000 0.005 0.000 0.875 128 D CB 0.005 40.808 40.800 0.004 0.000 0.928 128 D HN 0.626 nan 8.370 nan 0.000 0.454 129 A N 0.908 123.730 122.820 0.003 0.000 1.877 129 A HA -0.211 4.109 4.320 0.000 0.000 0.216 129 A C 2.081 179.666 177.584 0.002 0.000 1.186 129 A CA 1.652 53.690 52.037 0.002 0.000 0.620 129 A CB -0.553 18.448 19.000 0.002 0.000 0.822 129 A HN 0.281 nan 8.150 nan 0.000 0.443 130 E N -0.585 119.617 120.200 0.002 0.000 2.204 130 E HA -0.123 4.227 4.350 0.000 0.000 0.195 130 E C 1.856 178.458 176.600 0.003 0.000 0.990 130 E CA 0.948 57.349 56.400 0.002 0.000 0.821 130 E CB -0.232 29.470 29.700 0.003 0.000 0.750 130 E HN 0.714 nan 8.360 nan 0.000 0.477 131 I N 1.166 121.738 120.570 0.004 0.000 2.233 131 I HA -0.250 3.920 4.170 0.000 0.000 0.243 131 I C 2.248 178.367 176.117 0.002 0.000 1.093 131 I CA 0.959 62.262 61.300 0.006 0.000 1.380 131 I CB -0.148 37.858 38.000 0.009 0.000 1.067 131 I HN -0.024 nan 8.210 nan 0.000 0.413 132 K N 0.801 121.201 120.400 0.001 0.000 2.218 132 K HA -0.215 4.105 4.320 0.000 0.000 0.205 132 K C 1.926 178.524 176.600 -0.004 0.000 1.046 132 K CA 1.085 57.370 56.287 -0.003 0.000 0.933 132 K CB -0.243 32.255 32.500 -0.003 0.000 0.728 132 K HN 0.294 nan 8.250 nan 0.000 0.454 133 K N 1.375 121.774 120.400 -0.002 0.000 2.459 133 K HA 0.033 4.353 4.320 0.000 0.000 0.193 133 K C 0.043 176.641 176.600 -0.004 0.000 1.030 133 K CA 0.008 56.293 56.287 -0.002 0.000 1.026 133 K CB 0.294 32.794 32.500 -0.001 0.000 0.809 133 K HN -0.100 nan 8.250 nan 0.000 0.504 134 V N 2.410 122.322 119.914 -0.004 0.000 2.673 134 V HA -0.056 4.064 4.120 0.000 0.000 0.303 134 V C 0.546 176.633 176.094 -0.011 0.000 1.046 134 V CA 0.248 62.545 62.300 -0.005 0.000 1.126 134 V CB 0.827 32.647 31.823 -0.004 0.000 0.934 134 V HN 0.120 nan 8.190 nan 0.000 0.487 135 K N 4.604 124.997 120.400 -0.010 0.000 2.183 135 K HA 0.285 4.605 4.320 0.000 0.000 0.272 135 K C -0.737 175.850 176.600 -0.021 0.000 1.113 135 K CA -0.408 55.870 56.287 -0.014 0.000 0.949 135 K CB 0.346 32.839 32.500 -0.010 0.000 1.365 135 K HN 0.554 nan 8.250 nan 0.000 0.420 136 V N 4.064 123.959 119.914 -0.032 0.000 2.446 136 V HA -0.034 4.086 4.120 0.000 0.000 0.276 136 V C 0.257 176.317 176.094 -0.056 0.000 1.030 136 V CA -0.155 62.116 62.300 -0.048 0.000 1.033 136 V CB 0.690 32.468 31.823 -0.075 0.000 0.993 136 V HN 0.673 nan 8.190 nan 0.000 0.477 137 D N 4.449 124.823 120.400 -0.044 0.000 2.428 137 D HA 0.158 4.798 4.640 0.000 0.000 0.221 137 D C 0.748 177.008 176.300 -0.067 0.000 1.123 137 D CA -0.448 53.526 54.000 -0.044 0.000 0.869 137 D CB 1.196 41.986 40.800 -0.017 0.000 1.032 137 D HN 0.398 nan 8.370 nan 0.000 0.506 138 I N 3.369 123.870 120.570 -0.115 0.000 2.454 138 I HA -0.230 3.940 4.170 0.000 0.000 0.254 138 I C 2.148 178.198 176.117 -0.112 0.000 1.156 138 I CA 1.431 62.617 61.300 -0.189 0.000 1.433 138 I CB -0.177 37.657 38.000 -0.277 0.000 1.082 138 I HN 0.443 nan 8.210 nan 0.000 0.432 139 S N -0.414 115.248 115.700 -0.063 0.000 2.474 139 S HA -0.076 4.394 4.470 0.000 0.000 0.235 139 S C 1.579 176.182 174.600 0.004 0.000 0.997 139 S CA 0.581 58.758 58.200 -0.039 0.000 0.949 139 S CB -0.348 62.838 63.200 -0.024 0.000 0.766 139 S HN 0.328 nan 8.310 nan 0.000 0.517 140 K N 1.547 121.967 120.400 0.033 0.000 2.500 140 K HA 0.382 4.702 4.320 0.000 0.000 0.206 140 K C -0.614 176.092 176.600 0.176 0.000 1.034 140 K CA -0.050 56.308 56.287 0.119 0.000 1.179 140 K CB 0.598 33.148 32.500 0.084 0.000 0.884 140 K HN 0.292 nan 8.250 nan 0.000 0.493 141 V N 1.237 121.217 119.914 0.110 0.000 2.384 141 V HA 0.325 4.445 4.120 0.000 0.000 0.287 141 V C -0.880 175.320 176.094 0.177 0.000 1.020 141 V CA -0.865 61.524 62.300 0.149 0.000 0.850 141 V CB 1.038 32.878 31.823 0.028 0.000 0.987 141 V HN 0.167 nan 8.190 nan 0.000 0.436 142 W N 4.656 125.997 121.300 0.069 0.000 2.666 142 W HA 0.743 5.403 4.660 -0.000 0.000 0.334 142 W C 0.291 176.857 176.519 0.078 0.000 1.051 142 W CA -0.775 56.606 57.345 0.060 0.000 1.224 142 W CB 1.561 31.036 29.460 0.025 0.000 1.405 142 W HN 0.548 nan 8.180 nan 0.000 0.513 143 R N 0.860 121.508 120.500 0.246 0.000 2.668 143 R HA 0.860 5.200 4.340 0.000 0.000 0.279 143 R C -0.719 175.686 176.300 0.175 0.000 0.976 143 R CA -0.945 55.270 56.100 0.191 0.000 0.978 143 R CB 1.928 32.299 30.300 0.119 0.000 1.133 143 R HN 0.271 nan 8.270 nan 0.000 0.484 144 S N 2.503 118.294 115.700 0.152 0.000 2.756 144 S HA 0.391 4.861 4.470 0.000 0.000 0.303 144 S C -0.428 174.240 174.600 0.114 0.000 1.135 144 S CA -0.840 57.430 58.200 0.116 0.000 1.066 144 S CB 0.544 63.806 63.200 0.104 0.000 1.008 144 S HN 0.573 nan 8.310 nan 0.000 0.482 145 I N 5.113 125.733 120.570 0.085 0.000 2.452 145 I HA 0.171 4.341 4.170 0.000 0.000 0.287 145 I C 0.053 176.226 176.117 0.093 0.000 1.079 145 I CA -0.241 61.113 61.300 0.090 0.000 1.387 145 I CB 0.783 38.785 38.000 0.005 0.000 1.404 145 I HN 0.521 nan 8.210 nan 0.000 0.522 146 L N 7.380 128.706 121.223 0.172 0.000 2.384 146 L HA 0.152 4.492 4.340 0.000 0.000 0.258 146 L C 1.514 178.534 176.870 0.251 0.000 1.266 146 L CA -0.118 54.836 54.840 0.190 0.000 1.162 146 L CB 0.116 42.307 42.059 0.220 0.000 1.375 146 L HN 0.784 nan 8.230 nan 0.000 0.420 147 A N 0.812 123.727 122.820 0.158 0.000 2.067 147 A HA -0.050 4.270 4.320 0.000 0.000 0.217 147 A C 1.895 179.636 177.584 0.262 0.000 1.156 147 A CA 0.707 52.845 52.037 0.169 0.000 0.683 147 A CB -0.028 18.980 19.000 0.012 0.000 0.808 147 A HN 0.542 nan 8.150 nan 0.000 0.455 148 E N 0.252 120.559 120.200 0.180 0.000 2.516 148 E HA -0.019 4.331 4.350 0.000 0.000 0.199 148 E C -0.102 176.591 176.600 0.156 0.000 1.069 148 E CA 0.566 57.055 56.400 0.148 0.000 0.876 148 E CB 0.121 29.881 29.700 0.099 0.000 0.843 148 E HN 0.330 nan 8.360 nan 0.000 0.530 149 K N 1.050 121.571 120.400 0.202 0.000 3.206 149 K HA 0.244 4.564 4.320 0.000 0.000 0.180 149 K C -2.612 174.054 176.600 0.109 0.000 1.088 149 K CA -1.677 54.701 56.287 0.152 0.000 0.872 149 K CB 1.511 34.107 32.500 0.160 0.000 0.976 149 K HN -0.005 nan 8.250 nan 0.000 0.564 150 P HA 0.102 nan 4.420 nan 0.000 0.268 150 P C -0.307 176.883 177.300 -0.184 0.000 1.204 150 P CA -0.247 62.699 63.100 -0.257 0.000 0.768 150 P CB 0.642 32.244 31.700 -0.164 0.000 0.842 151 R N 2.518 122.860 120.500 -0.263 0.000 2.280 151 R HA 0.357 4.697 4.340 0.000 0.000 0.326 151 R C -0.417 175.778 176.300 -0.174 0.000 1.080 151 R CA -0.896 55.110 56.100 -0.156 0.000 1.002 151 R CB -0.003 30.213 30.300 -0.140 0.000 1.136 151 R HN 0.258 nan 8.270 nan 0.000 0.509 152 V N 2.475 122.313 119.914 -0.126 0.000 2.607 152 V HA 0.393 4.513 4.120 0.000 0.000 0.289 152 V C 0.523 176.537 176.094 -0.135 0.000 1.053 152 V CA -0.077 62.153 62.300 -0.116 0.000 0.996 152 V CB 1.726 33.508 31.823 -0.068 0.000 0.995 152 V HN 0.629 nan 8.190 nan 0.000 0.476 153 T N 5.324 119.769 114.554 -0.182 0.000 3.031 153 T HA 0.429 4.779 4.350 0.000 0.000 0.305 153 T C -0.388 174.042 174.700 -0.451 0.000 0.985 153 T CA -0.694 61.214 62.100 -0.321 0.000 1.008 153 T CB 0.852 69.510 68.868 -0.350 0.000 1.005 153 T HN 0.619 nan 8.240 nan 0.000 0.444 154 R N 2.081 122.333 120.500 -0.413 0.000 2.573 154 R HA 0.763 5.103 4.340 0.000 0.000 0.272 154 R C -1.057 174.910 176.300 -0.554 0.000 1.009 154 R CA -0.714 55.205 56.100 -0.300 0.000 1.059 154 R CB 1.123 31.396 30.300 -0.045 0.000 1.112 154 R HN 0.395 nan 8.270 nan 0.000 0.517 155 F N -0.214 119.784 119.950 0.080 0.000 2.576 155 F HA 0.304 4.831 4.527 0.000 0.000 0.313 155 F C -0.028 175.821 175.800 0.082 0.000 1.078 155 F CA -1.019 57.012 58.000 0.052 0.000 0.921 155 F CB 1.734 40.737 39.000 0.006 0.000 1.232 155 F HN 0.380 nan 8.300 nan 0.000 0.459 156 N N 3.011 121.855 118.700 0.239 0.000 2.408 156 N HA 0.577 5.317 4.740 0.000 0.000 0.257 156 N C -1.072 174.479 175.510 0.068 0.000 1.064 156 N CA -0.320 52.822 53.050 0.153 0.000 0.952 156 N CB 0.777 39.333 38.487 0.116 0.000 1.093 156 N HN 0.537 nan 8.380 nan 0.000 0.490 157 I N -1.274 119.272 120.570 -0.040 0.000 2.785 157 I HA 0.365 4.535 4.170 0.000 0.000 0.302 157 I C -0.664 175.315 176.117 -0.231 0.000 1.069 157 I CA -1.346 59.825 61.300 -0.216 0.000 1.045 157 I CB 1.954 39.710 38.000 -0.407 0.000 1.236 157 I HN 0.384 nan 8.210 nan 0.000 0.429 158 Q N 3.114 122.836 119.800 -0.130 0.000 2.344 158 Q HA 0.244 4.584 4.340 0.000 0.000 0.253 158 Q C -0.947 175.053 176.000 -0.000 0.000 1.050 158 Q CA -0.535 55.266 55.803 -0.005 0.000 0.912 158 Q CB 0.451 29.199 28.738 0.016 0.000 1.258 158 Q HN 0.775 nan 8.270 nan 0.000 0.443 159 W N 2.356 123.634 121.300 -0.037 0.000 2.121 159 W HA -0.012 4.648 4.660 0.000 0.000 0.298 159 W C 0.946 177.482 176.519 0.029 0.000 0.996 159 W CA 0.632 57.915 57.345 -0.104 0.000 1.142 159 W CB -0.060 29.224 29.460 -0.293 0.000 1.200 159 W HN 0.529 nan 8.180 nan 0.000 0.470 160 D N 0.347 120.895 120.400 0.246 0.000 2.706 160 D HA 0.121 4.761 4.640 0.000 0.000 0.236 160 D C -0.450 175.921 176.300 0.118 0.000 1.231 160 D CA 0.233 54.342 54.000 0.183 0.000 0.828 160 D CB -0.754 40.121 40.800 0.125 0.000 1.015 160 D HN 0.072 nan 8.370 nan 0.000 0.484 161 N N 0.000 118.770 118.700 0.117 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 53.097 53.050 0.078 0.000 0.885 161 N CB 0.000 38.538 38.487 0.084 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667