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 1sbk_1_D DATA FIRST_RESID 2 DATA SEQUENCE IWKRKITLEA LNAXGEGNXV GFLDIRFEHI GDDTLEATXP VDSRTKQPFG DATA SEQUENCE LLHGGASVVL AESIGSVAGY LCTEGEQKVV GLEINANHVR SAREGRVRGV DATA SEQUENCE CKPLHLGSRH QVWQIEIFDE KGRLCCSSRL TTAILLE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.934 176.117 -0.305 0.000 1.063 2 I CA 0.000 61.042 61.300 -0.430 0.000 1.566 2 I CB 0.000 37.663 38.000 -0.562 0.000 1.214 3 W N 4.624 125.954 121.300 0.050 0.000 2.257 3 W HA 0.308 4.841 4.660 -0.212 0.000 0.337 3 W C 1.123 177.640 176.519 -0.003 0.000 1.321 3 W CA -0.475 56.887 57.345 0.028 0.000 1.267 3 W CB 0.365 29.837 29.460 0.020 0.000 1.187 3 W HN -0.069 nan 8.180 nan 0.000 0.565 4 K N 2.392 122.927 120.400 0.225 0.000 2.412 4 K HA 0.223 4.417 4.320 -0.211 0.000 0.202 4 K C 0.336 176.958 176.600 0.037 0.000 1.102 4 K CA 0.183 56.522 56.287 0.086 0.000 1.027 4 K CB 0.612 33.130 32.500 0.030 0.000 0.931 4 K HN 0.473 nan 8.250 nan 0.000 0.557 5 R N 1.692 122.213 120.500 0.034 0.000 2.740 5 R HA 0.254 4.468 4.340 -0.211 0.000 0.282 5 R C -0.285 175.999 176.300 -0.027 0.000 0.969 5 R CA -0.867 55.211 56.100 -0.037 0.000 0.918 5 R CB 1.493 31.712 30.300 -0.134 0.000 1.175 5 R HN -0.172 nan 8.270 nan 0.000 0.464 6 K N 3.791 124.168 120.400 -0.037 0.000 2.211 6 K HA 0.452 4.646 4.320 -0.211 0.000 0.275 6 K C -0.735 175.817 176.600 -0.080 0.000 1.024 6 K CA -0.207 56.049 56.287 -0.051 0.000 0.887 6 K CB 1.494 33.977 32.500 -0.029 0.000 1.084 6 K HN 0.659 nan 8.250 nan 0.000 0.463 7 I N 0.334 120.828 120.570 -0.127 0.000 3.195 7 I HA 0.355 4.399 4.170 -0.211 0.000 0.313 7 I C -1.326 174.699 176.117 -0.153 0.000 1.237 7 I CA -0.539 60.678 61.300 -0.139 0.000 0.963 7 I CB 2.631 40.524 38.000 -0.179 0.000 1.278 7 I HN 0.824 nan 8.210 nan 0.000 0.460 8 T N 2.799 117.271 114.554 -0.137 0.000 2.924 8 T HA 0.465 4.689 4.350 -0.211 0.000 0.291 8 T C 0.836 175.453 174.700 -0.137 0.000 1.045 8 T CA -0.545 61.482 62.100 -0.121 0.000 1.015 8 T CB 1.396 70.215 68.868 -0.081 0.000 1.103 8 T HN 0.528 nan 8.240 nan 0.000 0.496 9 L N 1.729 122.885 121.223 -0.112 0.000 2.046 9 L HA -0.007 4.207 4.340 -0.211 0.000 0.208 9 L C 2.643 179.470 176.870 -0.071 0.000 1.077 9 L CA 1.531 56.316 54.840 -0.091 0.000 0.747 9 L CB -0.375 41.652 42.059 -0.053 0.000 0.896 9 L HN 0.708 nan 8.230 nan 0.000 0.432 10 E N 0.666 120.829 120.200 -0.062 0.000 2.085 10 E HA -0.245 3.979 4.350 -0.211 0.000 0.194 10 E C 2.072 178.635 176.600 -0.061 0.000 0.994 10 E CA 1.794 58.163 56.400 -0.051 0.000 0.801 10 E CB -0.137 29.536 29.700 -0.045 0.000 0.743 10 E HN 0.388 nan 8.360 nan 0.000 0.453 11 A N 0.560 123.332 122.820 -0.080 0.000 1.873 11 A HA -0.094 4.100 4.320 -0.211 0.000 0.215 11 A C 2.423 179.939 177.584 -0.114 0.000 1.186 11 A CA 1.354 53.338 52.037 -0.088 0.000 0.616 11 A CB -0.872 18.074 19.000 -0.090 0.000 0.823 11 A HN 0.352 nan 8.150 nan 0.000 0.442 12 L N -0.062 121.058 121.223 -0.170 0.000 1.978 12 L HA -0.291 3.922 4.340 -0.211 0.000 0.218 12 L C 2.412 179.207 176.870 -0.124 0.000 1.075 12 L CA 1.780 56.458 54.840 -0.271 0.000 0.767 12 L CB -0.650 41.106 42.059 -0.506 0.000 0.890 12 L HN 0.446 nan 8.230 nan 0.000 0.434 13 N N -0.012 118.678 118.700 -0.017 0.000 2.223 13 N HA -0.077 4.536 4.740 -0.211 0.000 0.185 13 N C 0.885 176.391 175.510 -0.007 0.000 1.016 13 N CA 0.981 54.065 53.050 0.058 0.000 0.863 13 N CB -0.360 38.158 38.487 0.052 0.000 0.983 13 N HN 0.325 nan 8.380 nan 0.000 0.429 17 E N 1.105 121.221 120.200 -0.141 0.000 2.417 17 E HA 0.411 4.635 4.350 -0.211 0.000 0.261 17 E C 1.312 177.764 176.600 -0.246 0.000 1.000 17 E CA 1.122 57.390 56.400 -0.220 0.000 0.919 17 E CB 0.975 30.583 29.700 -0.153 0.000 0.955 17 E HN 0.940 nan 8.360 nan 0.000 0.455 18 G N 3.485 112.014 108.800 -0.452 0.000 2.217 18 G HA2 -0.302 3.531 3.960 -0.211 0.000 0.246 18 G HA3 -0.302 3.531 3.960 -0.211 0.000 0.246 18 G C 0.272 175.119 174.900 -0.088 0.000 0.990 18 G CA 0.513 45.437 45.100 -0.292 0.000 0.627 18 G HN 0.620 nan 8.290 nan 0.000 0.522 22 G N -0.204 108.544 108.800 -0.087 0.000 2.422 22 G HA2 -0.197 3.636 3.960 -0.211 0.000 0.218 22 G HA3 -0.197 3.636 3.960 -0.211 0.000 0.218 22 G C 1.239 176.009 174.900 -0.215 0.000 1.146 22 G CA 1.355 46.331 45.100 -0.206 0.000 0.769 22 G HN 0.499 nan 8.290 nan 0.000 0.547 23 F N 0.065 120.008 119.950 -0.012 0.000 2.558 23 F HA 0.274 4.675 4.527 -0.211 0.000 0.298 23 F C 2.052 177.840 175.800 -0.020 0.000 1.119 23 F CA 0.218 58.208 58.000 -0.016 0.000 1.451 23 F CB 0.219 39.209 39.000 -0.017 0.000 1.091 23 F HN 0.019 nan 8.300 nan 0.000 0.563 24 L N -0.423 120.876 121.223 0.128 0.000 2.607 24 L HA 0.079 4.293 4.340 -0.211 0.000 0.228 24 L C 0.240 177.121 176.870 0.019 0.000 1.123 24 L CA 0.119 54.996 54.840 0.061 0.000 0.890 24 L CB -0.387 41.692 42.059 0.033 0.000 1.103 24 L HN 0.081 nan 8.230 nan 0.000 0.468 25 D N 1.177 121.581 120.400 0.006 0.000 2.772 25 D HA -0.234 4.280 4.640 -0.211 0.000 0.233 25 D C -0.005 176.269 176.300 -0.043 0.000 1.143 25 D CA 0.450 54.439 54.000 -0.019 0.000 0.700 25 D CB -0.963 39.833 40.800 -0.007 0.000 1.076 25 D HN 0.263 nan 8.370 nan 0.000 0.430 26 I N 0.570 121.103 120.570 -0.060 0.000 2.471 26 I HA 0.207 4.251 4.170 -0.211 0.000 0.286 26 I C 0.869 176.897 176.117 -0.147 0.000 1.079 26 I CA 0.082 61.308 61.300 -0.123 0.000 1.398 26 I CB 0.760 38.671 38.000 -0.149 0.000 1.403 26 I HN -0.002 nan 8.210 nan 0.000 0.530 27 R N 5.684 126.074 120.500 -0.183 0.000 2.476 27 R HA 0.437 4.651 4.340 -0.211 0.000 0.305 27 R C -1.250 174.928 176.300 -0.203 0.000 0.965 27 R CA -0.549 55.473 56.100 -0.130 0.000 0.867 27 R CB 1.467 31.728 30.300 -0.066 0.000 1.176 27 R HN 0.303 nan 8.270 nan 0.000 0.447 28 F N 1.885 121.800 119.950 -0.059 0.000 2.467 28 F HA 0.123 4.525 4.527 -0.209 0.000 0.362 28 F C 1.290 177.030 175.800 -0.100 0.000 1.090 28 F CA 0.400 58.361 58.000 -0.065 0.000 1.202 28 F CB 1.026 39.979 39.000 -0.077 0.000 1.113 28 F HN 0.591 nan 8.300 nan 0.000 0.541 29 E N 0.852 121.054 120.200 0.004 0.000 2.508 29 E HA 0.139 4.362 4.350 -0.211 0.000 0.217 29 E C -0.630 175.723 176.600 -0.411 0.000 0.896 29 E CA -0.054 56.218 56.400 -0.212 0.000 1.118 29 E CB 0.667 30.192 29.700 -0.292 0.000 1.133 29 E HN 0.629 nan 8.360 nan 0.000 0.526 30 H N -0.476 118.639 119.070 0.076 0.000 2.974 30 H HA 0.455 4.885 4.556 -0.211 0.000 0.366 30 H C -1.104 174.268 175.328 0.073 0.000 1.155 30 H CA -0.577 55.509 56.048 0.063 0.000 1.186 30 H CB 2.101 31.900 29.762 0.061 0.000 1.799 30 H HN -0.117 nan 8.280 nan 0.000 0.541 31 I N 2.446 123.123 120.570 0.179 0.000 2.439 31 I HA 0.426 4.469 4.170 -0.211 0.000 0.285 31 I C 0.565 176.798 176.117 0.193 0.000 1.021 31 I CA -0.419 60.939 61.300 0.098 0.000 1.091 31 I CB 1.733 39.656 38.000 -0.128 0.000 1.242 31 I HN 0.709 nan 8.210 nan 0.000 0.439 32 G N 2.859 111.848 108.800 0.314 0.000 2.736 32 G HA2 0.105 3.938 3.960 -0.211 0.000 0.229 32 G HA3 0.105 3.938 3.960 -0.211 0.000 0.229 32 G C 0.306 175.457 174.900 0.419 0.000 1.380 32 G CA -0.028 45.245 45.100 0.288 0.000 1.040 32 G HN 0.601 nan 8.290 nan 0.000 0.568 33 D N -0.989 119.561 120.400 0.249 0.000 2.117 33 D HA -0.081 4.433 4.640 -0.211 0.000 0.198 33 D C 1.062 177.380 176.300 0.030 0.000 0.982 33 D CA 1.755 55.856 54.000 0.169 0.000 0.828 33 D CB 0.236 41.077 40.800 0.069 0.000 0.967 33 D HN 0.361 nan 8.370 nan 0.000 0.464 34 D N -1.178 119.245 120.400 0.039 0.000 2.740 34 D HA 0.044 4.558 4.640 -0.211 0.000 0.305 34 D C -0.588 175.777 176.300 0.107 0.000 1.583 34 D CA -0.213 53.696 54.000 -0.151 0.000 0.790 34 D CB -0.542 40.165 40.800 -0.154 0.000 1.187 34 D HN 0.158 nan 8.370 nan 0.000 0.447 35 T N -1.851 112.918 114.554 0.358 0.000 2.906 35 T HA 0.687 4.911 4.350 -0.211 0.000 0.295 35 T C -1.019 174.002 174.700 0.535 0.000 1.075 35 T CA -0.926 61.419 62.100 0.407 0.000 1.005 35 T CB 2.531 71.552 68.868 0.254 0.000 1.136 35 T HN 0.044 nan 8.240 nan 0.000 0.498 36 L N 0.859 122.329 121.223 0.412 0.000 2.436 36 L HA 0.665 4.879 4.340 -0.211 0.000 0.268 36 L C -1.206 175.818 176.870 0.257 0.000 0.974 36 L CA -0.416 54.614 54.840 0.318 0.000 0.826 36 L CB 1.950 44.178 42.059 0.282 0.000 1.291 36 L HN 0.933 nan 8.230 nan 0.000 0.406 37 E N 3.538 123.883 120.200 0.241 0.000 2.293 37 E HA 0.881 5.104 4.350 -0.211 0.000 0.270 37 E C -1.388 175.252 176.600 0.066 0.000 0.879 37 E CA -1.085 55.416 56.400 0.168 0.000 0.756 37 E CB 2.308 32.131 29.700 0.205 0.000 1.208 37 E HN 0.723 nan 8.360 nan 0.000 0.428 38 A N 1.302 124.074 122.820 -0.080 0.000 2.549 38 A HA 0.714 4.908 4.320 -0.211 0.000 0.297 38 A C -0.373 177.114 177.584 -0.161 0.000 1.061 38 A CA -0.705 51.162 52.037 -0.282 0.000 0.690 38 A CB 1.630 20.137 19.000 -0.820 0.000 1.287 38 A HN 0.595 nan 8.150 nan 0.000 0.402 42 V N 2.356 122.275 119.914 0.008 0.000 2.270 42 V HA 0.451 4.444 4.120 -0.211 0.000 0.263 42 V C 0.020 176.121 176.094 0.011 0.000 1.066 42 V CA 0.241 62.548 62.300 0.011 0.000 0.857 42 V CB 0.175 32.005 31.823 0.012 0.000 1.099 42 V HN 0.878 nan 8.190 nan 0.000 0.476 43 D N 1.760 122.167 120.400 0.011 0.000 2.895 43 D HA 0.228 4.742 4.640 -0.211 0.000 0.320 43 D C 1.278 177.584 176.300 0.010 0.000 1.249 43 D CA -0.042 53.964 54.000 0.010 0.000 0.997 43 D CB 1.016 41.821 40.800 0.008 0.000 1.430 43 D HN -0.036 nan 8.370 nan 0.000 0.558 44 S N -1.229 114.474 115.700 0.005 0.000 2.400 44 S HA -0.263 4.081 4.470 -0.211 0.000 0.234 44 S C 1.630 176.230 174.600 -0.000 0.000 1.049 44 S CA 1.906 60.106 58.200 0.000 0.000 1.039 44 S CB -0.389 62.808 63.200 -0.005 0.000 0.856 44 S HN 0.448 nan 8.310 nan 0.000 0.465 45 R N -0.224 120.276 120.500 0.001 0.000 2.193 45 R HA 0.022 4.235 4.340 -0.211 0.000 0.213 45 R C 1.785 178.081 176.300 -0.007 0.000 1.055 45 R CA 1.523 57.621 56.100 -0.004 0.000 0.995 45 R CB -0.196 30.108 30.300 0.007 0.000 0.893 45 R HN 0.613 nan 8.270 nan 0.000 0.459 46 T N -2.738 111.821 114.554 0.007 0.000 3.132 46 T HA 0.297 4.521 4.350 -0.211 0.000 0.274 46 T C 0.280 175.015 174.700 0.059 0.000 1.011 46 T CA -0.502 61.608 62.100 0.017 0.000 0.899 46 T CB 0.394 69.269 68.868 0.012 0.000 1.089 46 T HN -0.119 nan 8.240 nan 0.000 0.543 47 K N 1.626 122.060 120.400 0.058 0.000 2.123 47 K HA 0.534 4.727 4.320 -0.211 0.000 0.248 47 K C -0.228 176.443 176.600 0.118 0.000 0.969 47 K CA -0.823 55.508 56.287 0.073 0.000 0.882 47 K CB 1.372 33.894 32.500 0.036 0.000 1.080 47 K HN 0.322 nan 8.250 nan 0.000 0.441 48 Q N 0.497 120.354 119.800 0.095 0.000 2.195 48 Q HA 0.304 4.518 4.340 -0.211 0.000 0.250 48 Q C -2.229 173.780 176.000 0.015 0.000 0.988 48 Q CA -1.672 54.182 55.803 0.086 0.000 0.911 48 Q CB 0.009 28.716 28.738 -0.053 0.000 1.258 48 Q HN 0.158 nan 8.270 nan 0.000 0.475 49 P HA -0.212 nan 4.420 nan 0.000 0.220 49 P C -0.211 176.859 177.300 -0.383 0.000 1.155 49 P CA 1.515 64.461 63.100 -0.258 0.000 0.880 49 P CB 0.012 31.480 31.700 -0.386 0.000 0.790 50 F N -2.287 117.654 119.950 -0.015 0.000 2.676 50 F HA 0.338 4.858 4.527 -0.012 0.000 0.300 50 F C 1.793 177.584 175.800 -0.014 0.000 1.160 50 F CA 0.579 58.570 58.000 -0.016 0.000 1.401 50 F CB -0.579 38.408 39.000 -0.022 0.000 1.037 50 F HN -0.004 nan 8.300 nan 0.000 0.522 51 G N 0.132 108.977 108.800 0.075 0.000 2.176 51 G HA2 -0.286 3.547 3.960 -0.211 0.000 0.253 51 G HA3 -0.286 3.547 3.960 -0.211 0.000 0.253 51 G C 0.200 175.129 174.900 0.049 0.000 0.979 51 G CA -0.047 45.085 45.100 0.053 0.000 0.641 51 G HN 0.294 nan 8.290 nan 0.000 0.530 52 L N 0.035 121.292 121.223 0.057 0.000 2.358 52 L HA 0.718 4.932 4.340 -0.211 0.000 0.268 52 L C 0.926 177.805 176.870 0.015 0.000 1.032 52 L CA -1.423 53.434 54.840 0.027 0.000 0.805 52 L CB 1.130 43.199 42.059 0.016 0.000 1.253 52 L HN 0.133 nan 8.230 nan 0.000 0.452 53 L N 1.545 122.768 121.223 0.000 0.000 2.540 53 L HA 0.002 4.215 4.340 -0.211 0.000 0.276 53 L C 0.313 177.180 176.870 -0.005 0.000 1.212 53 L CA 0.524 55.367 54.840 0.004 0.000 0.893 53 L CB -0.155 41.895 42.059 -0.016 0.000 1.138 53 L HN 0.391 nan 8.230 nan 0.000 0.491 54 H N 4.140 123.179 119.070 -0.052 0.000 2.899 54 H HA 0.100 4.538 4.556 -0.197 0.000 0.303 54 H C 1.124 176.380 175.328 -0.119 0.000 1.042 54 H CA 0.732 56.745 56.048 -0.058 0.000 1.479 54 H CB 1.351 31.097 29.762 -0.028 0.000 1.493 54 H HN 0.885 nan 8.280 nan 0.000 0.534 55 G N 3.530 112.247 108.800 -0.138 0.000 2.475 55 G HA2 -0.281 3.552 3.960 -0.211 0.000 0.220 55 G HA3 -0.281 3.552 3.960 -0.211 0.000 0.220 55 G C 1.665 176.612 174.900 0.078 0.000 1.125 55 G CA 0.610 45.505 45.100 -0.342 0.000 0.755 55 G HN 0.704 nan 8.290 nan 0.000 0.565 56 G N 0.808 109.879 108.800 0.452 0.000 2.443 56 G HA2 0.105 3.939 3.960 -0.211 0.000 0.219 56 G HA3 0.105 3.939 3.960 -0.211 0.000 0.219 56 G C 1.961 176.912 174.900 0.086 0.000 1.131 56 G CA 1.353 46.602 45.100 0.249 0.000 0.775 56 G HN 0.618 nan 8.290 nan 0.000 0.547 57 A N 1.468 124.333 122.820 0.076 0.000 1.898 57 A HA -0.017 4.176 4.320 -0.211 0.000 0.216 57 A C 2.746 180.343 177.584 0.023 0.000 1.181 57 A CA 2.405 54.450 52.037 0.013 0.000 0.620 57 A CB -0.756 18.259 19.000 0.024 0.000 0.819 57 A HN 0.715 nan 8.150 nan 0.000 0.442 58 S N -0.358 115.358 115.700 0.027 0.000 2.399 58 S HA -0.104 4.240 4.470 -0.211 0.000 0.231 58 S C 1.682 176.323 174.600 0.068 0.000 1.022 58 S CA 1.427 59.646 58.200 0.030 0.000 0.983 58 S CB -0.764 62.441 63.200 0.009 0.000 0.803 58 S HN 0.242 nan 8.310 nan 0.000 0.480 59 V N 1.428 121.402 119.914 0.100 0.000 2.453 59 V HA -0.063 3.931 4.120 -0.211 0.000 0.247 59 V C 2.635 178.764 176.094 0.059 0.000 1.048 59 V CA 1.240 63.600 62.300 0.099 0.000 1.049 59 V CB -0.702 31.194 31.823 0.121 0.000 0.672 59 V HN 0.436 nan 8.190 nan 0.000 0.457 60 V N -0.063 119.874 119.914 0.038 0.000 2.287 60 V HA -0.264 3.730 4.120 -0.211 0.000 0.248 60 V C 2.409 178.509 176.094 0.010 0.000 1.053 60 V CA 2.259 64.570 62.300 0.019 0.000 1.027 60 V CB -0.540 31.283 31.823 -0.000 0.000 0.646 60 V HN 0.513 nan 8.190 nan 0.000 0.447 61 L N 0.607 121.830 121.223 0.000 0.000 2.046 61 L HA -0.080 4.133 4.340 -0.211 0.000 0.208 61 L C 2.433 179.299 176.870 -0.006 0.000 1.077 61 L CA 2.360 57.184 54.840 -0.027 0.000 0.747 61 L CB -0.952 41.088 42.059 -0.031 0.000 0.896 61 L HN 0.230 nan 8.230 nan 0.000 0.432 62 A N -0.914 121.923 122.820 0.028 0.000 1.877 62 A HA -0.271 3.922 4.320 -0.211 0.000 0.216 62 A C 2.336 179.950 177.584 0.051 0.000 1.186 62 A CA 1.871 53.939 52.037 0.050 0.000 0.620 62 A CB -0.758 18.284 19.000 0.070 0.000 0.822 62 A HN 0.573 nan 8.150 nan 0.000 0.443 63 E N -0.344 119.885 120.200 0.049 0.000 2.204 63 E HA -0.090 4.133 4.350 -0.211 0.000 0.194 63 E C 2.107 178.731 176.600 0.039 0.000 0.989 63 E CA 0.958 57.386 56.400 0.048 0.000 0.824 63 E CB 0.006 29.736 29.700 0.050 0.000 0.756 63 E HN 0.604 nan 8.360 nan 0.000 0.477 64 S N 0.315 116.040 115.700 0.042 0.000 2.345 64 S HA -0.108 4.235 4.470 -0.211 0.000 0.220 64 S C 1.910 176.599 174.600 0.147 0.000 1.031 64 S CA 0.929 59.177 58.200 0.079 0.000 0.996 64 S CB -0.127 63.104 63.200 0.052 0.000 0.882 64 S HN 0.275 nan 8.310 nan 0.000 0.445 65 I N 1.508 122.142 120.570 0.107 0.000 2.202 65 I HA -0.097 3.947 4.170 -0.211 0.000 0.242 65 I C 2.736 178.842 176.117 -0.017 0.000 1.091 65 I CA 1.158 62.562 61.300 0.173 0.000 1.368 65 I CB -0.944 37.113 38.000 0.095 0.000 1.058 65 I HN 0.367 nan 8.210 nan 0.000 0.410 66 G N 0.783 109.535 108.800 -0.080 0.000 2.422 66 G HA2 -0.278 3.556 3.960 -0.211 0.000 0.218 66 G HA3 -0.278 3.556 3.960 -0.211 0.000 0.218 66 G C 1.823 176.490 174.900 -0.387 0.000 1.146 66 G CA 1.173 46.100 45.100 -0.288 0.000 0.769 66 G HN 0.514 nan 8.290 nan 0.000 0.547 67 S N 0.627 116.249 115.700 -0.130 0.000 2.387 67 S HA -0.104 4.239 4.470 -0.211 0.000 0.226 67 S C 2.473 177.040 174.600 -0.056 0.000 1.026 67 S CA 1.674 59.837 58.200 -0.060 0.000 0.972 67 S CB -0.628 62.574 63.200 0.003 0.000 0.814 67 S HN 0.634 nan 8.310 nan 0.000 0.477 68 V N 0.526 120.402 119.914 -0.063 0.000 2.379 68 V HA 0.194 4.187 4.120 -0.211 0.000 0.245 68 V C 2.820 178.869 176.094 -0.077 0.000 1.044 68 V CA 1.114 63.382 62.300 -0.055 0.000 1.036 68 V CB -1.775 29.958 31.823 -0.151 0.000 0.664 68 V HN 0.526 nan 8.190 nan 0.000 0.453 69 A N 1.628 124.308 122.820 -0.233 0.000 1.908 69 A HA -0.010 4.184 4.320 -0.211 0.000 0.218 69 A C 2.407 179.884 177.584 -0.178 0.000 1.181 69 A CA 2.234 54.112 52.037 -0.265 0.000 0.627 69 A CB -1.576 16.934 19.000 -0.816 0.000 0.818 69 A HN 0.703 nan 8.150 nan 0.000 0.445 70 G N -1.776 106.811 108.800 -0.356 0.000 2.421 70 G HA2 -0.295 3.539 3.960 -0.211 0.000 0.216 70 G HA3 -0.295 3.539 3.960 -0.211 0.000 0.216 70 G C 1.557 176.610 174.900 0.254 0.000 1.171 70 G CA 1.287 46.528 45.100 0.235 0.000 0.775 70 G HN 0.583 nan 8.290 nan 0.000 0.543 71 Y N 0.781 121.115 120.300 0.056 0.000 2.224 71 Y HA -0.031 4.393 4.550 -0.211 0.000 0.289 71 Y C 2.261 178.212 175.900 0.085 0.000 1.146 71 Y CA 0.897 59.028 58.100 0.051 0.000 1.182 71 Y CB -0.153 38.300 38.460 -0.012 0.000 0.983 71 Y HN 0.081 nan 8.280 nan 0.000 0.524 72 L N -0.940 120.314 121.223 0.051 0.000 2.551 72 L HA -0.111 4.102 4.340 -0.211 0.000 0.228 72 L C 1.523 178.537 176.870 0.240 0.000 1.153 72 L CA 0.871 55.755 54.840 0.074 0.000 0.851 72 L CB -0.854 41.280 42.059 0.126 0.000 0.959 72 L HN 0.334 nan 8.230 nan 0.000 0.451 73 C N -1.094 118.343 119.300 0.229 0.000 2.778 73 C HA 0.349 4.683 4.460 -0.211 0.000 0.294 73 C C 1.281 176.309 174.990 0.062 0.000 1.331 73 C CA -0.136 58.996 59.018 0.191 0.000 1.741 73 C CB -1.333 26.568 27.740 0.268 0.000 2.106 73 C HN 0.547 nan 8.230 nan 0.000 0.603 74 T N -2.251 112.281 114.554 -0.036 0.000 2.910 74 T HA 0.705 4.929 4.350 -0.211 0.000 0.287 74 T C -0.959 173.661 174.700 -0.134 0.000 1.050 74 T CA -0.422 61.633 62.100 -0.075 0.000 1.011 74 T CB 2.140 70.965 68.868 -0.073 0.000 1.195 74 T HN 0.341 nan 8.240 nan 0.000 0.540 75 E N -0.990 119.155 120.200 -0.092 0.000 2.423 75 E HA 0.584 4.807 4.350 -0.211 0.000 0.269 75 E C 0.698 177.268 176.600 -0.051 0.000 0.948 75 E CA -0.764 55.589 56.400 -0.079 0.000 0.802 75 E CB 1.742 31.418 29.700 -0.040 0.000 1.339 75 E HN 1.141 nan 8.360 nan 0.000 0.445 76 G N 1.169 109.949 108.800 -0.032 0.000 2.652 76 G HA2 -0.398 3.436 3.960 -0.211 0.000 0.318 76 G HA3 -0.398 3.436 3.960 -0.211 0.000 0.318 76 G C 0.403 175.317 174.900 0.023 0.000 1.295 76 G CA 0.778 45.876 45.100 -0.003 0.000 0.999 76 G HN 0.682 nan 8.290 nan 0.000 0.548 77 E N 1.273 121.494 120.200 0.035 0.000 2.476 77 E HA 0.098 4.321 4.350 -0.211 0.000 0.191 77 E C 1.147 177.793 176.600 0.077 0.000 1.064 77 E CA -0.075 56.361 56.400 0.059 0.000 0.866 77 E CB 0.090 29.815 29.700 0.041 0.000 0.952 77 E HN 0.518 nan 8.360 nan 0.000 0.492 78 Q N 1.092 120.929 119.800 0.061 0.000 2.432 78 Q HA 0.138 4.351 4.340 -0.211 0.000 0.264 78 Q C -0.328 175.765 176.000 0.156 0.000 1.035 78 Q CA 0.852 56.697 55.803 0.069 0.000 0.908 78 Q CB 0.749 29.504 28.738 0.029 0.000 1.280 78 Q HN -0.041 nan 8.270 nan 0.000 0.455 79 K N 0.046 120.540 120.400 0.156 0.000 2.495 79 K HA 0.629 4.823 4.320 -0.211 0.000 0.268 79 K C -1.540 175.168 176.600 0.180 0.000 1.008 79 K CA -0.732 55.694 56.287 0.230 0.000 0.882 79 K CB 2.125 34.704 32.500 0.131 0.000 1.443 79 K HN 0.239 nan 8.250 nan 0.000 0.447 80 V N 1.559 121.591 119.914 0.196 0.000 2.604 80 V HA 0.517 4.511 4.120 -0.211 0.000 0.305 80 V C -0.970 175.184 176.094 0.100 0.000 1.043 80 V CA -0.839 61.553 62.300 0.154 0.000 0.888 80 V CB 1.835 33.779 31.823 0.202 0.000 0.995 80 V HN 0.433 nan 8.190 nan 0.000 0.429 81 V N 2.565 122.535 119.914 0.093 0.000 2.656 81 V HA 0.677 4.671 4.120 -0.211 0.000 0.307 81 V C 0.617 176.768 176.094 0.095 0.000 1.051 81 V CA -0.551 61.794 62.300 0.075 0.000 0.893 81 V CB 2.123 33.982 31.823 0.059 0.000 0.999 81 V HN 0.984 nan 8.190 nan 0.000 0.426 82 G N 2.862 111.714 108.800 0.086 0.000 2.378 82 G HA2 0.441 4.275 3.960 -0.211 0.000 0.255 82 G HA3 0.441 4.275 3.960 -0.211 0.000 0.255 82 G C 0.470 175.427 174.900 0.096 0.000 1.270 82 G CA -0.170 44.991 45.100 0.101 0.000 0.876 82 G HN 0.687 nan 8.290 nan 0.000 0.521 83 L N 0.880 122.172 121.223 0.115 0.000 2.265 83 L HA 0.363 4.576 4.340 -0.211 0.000 0.195 83 L C 1.009 177.927 176.870 0.081 0.000 1.083 83 L CA 0.611 55.513 54.840 0.103 0.000 0.798 83 L CB 0.198 42.337 42.059 0.134 0.000 0.989 83 L HN 0.401 nan 8.230 nan 0.000 0.472 84 E N 0.307 120.558 120.200 0.085 0.000 2.308 84 E HA 0.391 4.615 4.350 -0.211 0.000 0.275 84 E C -1.773 174.869 176.600 0.071 0.000 0.890 84 E CA -0.560 55.879 56.400 0.064 0.000 0.754 84 E CB 3.179 32.908 29.700 0.048 0.000 1.207 84 E HN -0.028 nan 8.360 nan 0.000 0.426 85 I N 3.292 123.897 120.570 0.058 0.000 2.545 85 I HA 0.463 4.507 4.170 -0.211 0.000 0.292 85 I C -1.702 174.438 176.117 0.038 0.000 1.040 85 I CA -0.381 60.955 61.300 0.060 0.000 1.068 85 I CB 1.506 39.544 38.000 0.064 0.000 1.251 85 I HN 0.570 nan 8.210 nan 0.000 0.424 86 N N 5.805 124.523 118.700 0.031 0.000 2.264 86 N HA 0.902 5.516 4.740 -0.211 0.000 0.288 86 N C -1.708 173.794 175.510 -0.014 0.000 1.094 86 N CA -0.677 52.373 53.050 0.000 0.000 0.817 86 N CB 2.225 40.709 38.487 -0.004 0.000 1.604 86 N HN 0.742 nan 8.380 nan 0.000 0.473 87 A N 1.189 123.967 122.820 -0.071 0.000 2.549 87 A HA 0.695 4.888 4.320 -0.211 0.000 0.297 87 A C -1.601 175.844 177.584 -0.231 0.000 1.061 87 A CA -0.896 51.076 52.037 -0.109 0.000 0.690 87 A CB 1.139 20.098 19.000 -0.067 0.000 1.287 87 A HN 0.760 nan 8.150 nan 0.000 0.402 88 N N 0.883 119.485 118.700 -0.163 0.000 2.446 88 N HA 0.464 5.078 4.740 -0.211 0.000 0.265 88 N C -1.301 174.156 175.510 -0.088 0.000 0.975 88 N CA -0.315 52.640 53.050 -0.158 0.000 0.928 88 N CB 0.928 39.372 38.487 -0.072 0.000 1.160 88 N HN 0.708 nan 8.380 nan 0.000 0.495 89 H N 0.642 119.700 119.070 -0.020 0.000 2.705 89 H HA 0.162 4.589 4.556 -0.214 0.000 0.291 89 H C 1.113 176.422 175.328 -0.031 0.000 1.085 89 H CA -0.716 55.316 56.048 -0.027 0.000 1.357 89 H CB 0.972 30.722 29.762 -0.019 0.000 1.419 89 H HN 0.421 nan 8.280 nan 0.000 0.462 90 V N 1.101 121.060 119.914 0.075 0.000 3.621 90 V HA 0.291 4.285 4.120 -0.211 0.000 0.263 90 V C 0.750 176.850 176.094 0.010 0.000 1.272 90 V CA 0.181 62.494 62.300 0.023 0.000 1.080 90 V CB 0.189 32.007 31.823 -0.008 0.000 0.816 90 V HN 0.545 nan 8.190 nan 0.000 0.451 91 R N 0.832 121.334 120.500 0.004 0.000 2.604 91 R HA 0.552 4.766 4.340 -0.211 0.000 0.270 91 R C -1.148 175.142 176.300 -0.018 0.000 1.052 91 R CA 0.236 56.333 56.100 -0.007 0.000 0.902 91 R CB 2.258 32.553 30.300 -0.010 0.000 1.233 91 R HN 0.463 nan 8.270 nan 0.000 0.455 92 S N 1.890 117.579 115.700 -0.018 0.000 2.508 92 S HA 0.723 5.067 4.470 -0.211 0.000 0.284 92 S C -0.222 174.369 174.600 -0.014 0.000 1.192 92 S CA -0.838 57.346 58.200 -0.028 0.000 1.070 92 S CB 1.927 65.111 63.200 -0.027 0.000 1.004 92 S HN 0.666 nan 8.310 nan 0.000 0.493 93 A N 2.507 125.318 122.820 -0.016 0.000 2.306 93 A HA 0.665 4.858 4.320 -0.211 0.000 0.314 93 A C 0.760 178.347 177.584 0.005 0.000 1.164 93 A CA -1.023 51.013 52.037 -0.000 0.000 0.822 93 A CB 0.757 19.758 19.000 0.002 0.000 1.130 93 A HN 0.973 nan 8.150 nan 0.000 0.496 94 R N 0.262 120.769 120.500 0.011 0.000 2.287 94 R HA 0.199 4.413 4.340 -0.211 0.000 0.197 94 R C 0.259 176.568 176.300 0.015 0.000 0.900 94 R CA 0.946 57.055 56.100 0.014 0.000 1.052 94 R CB 0.437 30.746 30.300 0.016 0.000 1.117 94 R HN 0.926 nan 8.270 nan 0.000 0.568 95 E N -0.969 119.240 120.200 0.015 0.000 2.408 95 E HA 0.524 4.748 4.350 -0.211 0.000 0.266 95 E C 0.013 176.622 176.600 0.016 0.000 1.025 95 E CA -0.803 55.606 56.400 0.015 0.000 0.881 95 E CB 0.670 30.379 29.700 0.014 0.000 1.660 95 E HN 0.004 nan 8.360 nan 0.000 0.458 96 G N 0.510 109.319 108.800 0.014 0.000 2.556 96 G HA2 -0.288 3.546 3.960 -0.211 0.000 0.283 96 G HA3 -0.288 3.546 3.960 -0.211 0.000 0.283 96 G C -0.459 174.450 174.900 0.014 0.000 1.177 96 G CA 0.463 45.572 45.100 0.015 0.000 0.978 96 G HN 0.646 nan 8.290 nan 0.000 0.554 97 R N -0.871 119.640 120.500 0.018 0.000 2.698 97 R HA 0.603 4.817 4.340 -0.211 0.000 0.275 97 R C -0.221 176.097 176.300 0.030 0.000 1.001 97 R CA -0.345 55.765 56.100 0.016 0.000 0.896 97 R CB 2.487 32.793 30.300 0.010 0.000 1.218 97 R HN 1.115 nan 8.270 nan 0.000 0.462 98 V N -0.684 119.247 119.914 0.028 0.000 2.850 98 V HA 0.771 4.765 4.120 -0.211 0.000 0.315 98 V C -0.457 175.669 176.094 0.053 0.000 1.064 98 V CA -1.012 61.318 62.300 0.051 0.000 0.979 98 V CB 1.740 33.584 31.823 0.036 0.000 1.039 98 V HN 0.891 nan 8.190 nan 0.000 0.452 99 R N 1.376 121.937 120.500 0.102 0.000 2.574 99 R HA 0.793 5.007 4.340 -0.211 0.000 0.288 99 R C -0.315 176.080 176.300 0.159 0.000 1.004 99 R CA -0.437 55.722 56.100 0.099 0.000 0.895 99 R CB 1.911 32.271 30.300 0.101 0.000 1.191 99 R HN 1.099 nan 8.270 nan 0.000 0.444 100 G N 1.700 110.560 108.800 0.100 0.000 2.356 100 G HA2 0.491 4.325 3.960 -0.211 0.000 0.322 100 G HA3 0.491 4.325 3.960 -0.211 0.000 0.322 100 G C -0.933 174.062 174.900 0.158 0.000 1.125 100 G CA -0.746 44.432 45.100 0.129 0.000 0.885 100 G HN 0.344 nan 8.290 nan 0.000 0.467 101 V N 1.784 121.833 119.914 0.225 0.000 2.357 101 V HA 0.324 4.317 4.120 -0.211 0.000 0.284 101 V C -0.069 176.159 176.094 0.222 0.000 1.018 101 V CA -0.975 61.457 62.300 0.219 0.000 0.841 101 V CB 1.149 33.114 31.823 0.238 0.000 0.991 101 V HN 0.853 nan 8.190 nan 0.000 0.437 102 C N 6.690 126.127 119.300 0.228 0.000 2.295 102 C HA 0.758 5.091 4.460 -0.211 0.000 0.331 102 C C -0.130 175.083 174.990 0.371 0.000 1.280 102 C CA -0.510 58.673 59.018 0.275 0.000 1.746 102 C CB 0.090 27.951 27.740 0.202 0.000 2.328 102 C HN 1.024 nan 8.230 nan 0.000 0.521 103 K N 7.008 127.656 120.400 0.414 0.000 2.469 103 K HA 0.665 4.858 4.320 -0.211 0.000 0.254 103 K C -2.896 173.886 176.600 0.302 0.000 0.939 103 K CA -1.350 55.149 56.287 0.354 0.000 0.812 103 K CB 2.554 35.169 32.500 0.190 0.000 1.301 103 K HN 0.483 nan 8.250 nan 0.000 0.433 104 P HA 0.169 nan 4.420 nan 0.000 0.284 104 P C -0.214 176.918 177.300 -0.280 0.000 1.253 104 P CA -0.349 62.434 63.100 -0.529 0.000 0.800 104 P CB 1.196 32.345 31.700 -0.917 0.000 0.961 105 L N 1.013 122.073 121.223 -0.272 0.000 2.642 105 L HA 0.266 4.480 4.340 -0.211 0.000 0.233 105 L C 0.576 177.403 176.870 -0.072 0.000 1.077 105 L CA 0.410 55.180 54.840 -0.117 0.000 0.879 105 L CB -0.044 41.985 42.059 -0.050 0.000 1.151 105 L HN 0.540 nan 8.230 nan 0.000 0.495 106 H N -0.082 118.806 119.070 -0.303 0.000 3.137 106 H HA 0.449 4.878 4.556 -0.211 0.000 0.336 106 H C -1.524 173.616 175.328 -0.312 0.000 1.055 106 H CA -0.551 55.354 56.048 -0.239 0.000 1.349 106 H CB 1.076 30.750 29.762 -0.147 0.000 1.939 106 H HN -0.127 nan 8.280 nan 0.000 0.487 107 L N 5.487 126.253 121.223 -0.763 0.000 2.457 107 L HA 0.532 4.746 4.340 -0.211 0.000 0.252 107 L C 0.810 177.323 176.870 -0.595 0.000 1.132 107 L CA -0.384 54.109 54.840 -0.579 0.000 0.938 107 L CB 1.174 42.992 42.059 -0.402 0.000 1.246 107 L HN 0.761 nan 8.230 nan 0.000 0.476 108 G N -0.105 108.310 108.800 -0.642 0.000 2.532 108 G HA2 0.318 4.152 3.960 -0.211 0.000 0.291 108 G HA3 0.318 4.152 3.960 -0.211 0.000 0.291 108 G C 0.623 175.463 174.900 -0.101 0.000 1.349 108 G CA -0.256 44.664 45.100 -0.299 0.000 1.038 108 G HN 0.362 nan 8.290 nan 0.000 0.518 109 S N -0.907 114.778 115.700 -0.025 0.000 2.425 109 S HA 0.005 4.349 4.470 -0.211 0.000 0.225 109 S C 2.110 176.693 174.600 -0.028 0.000 1.024 109 S CA 0.678 58.866 58.200 -0.020 0.000 0.951 109 S CB 0.016 63.214 63.200 -0.004 0.000 0.796 109 S HN 0.530 nan 8.310 nan 0.000 0.498 110 R N -0.647 119.835 120.500 -0.030 0.000 2.369 110 R HA 0.293 4.507 4.340 -0.211 0.000 0.210 110 R C -0.100 175.972 176.300 -0.380 0.000 0.881 110 R CA 0.206 56.201 56.100 -0.176 0.000 1.031 110 R CB 0.502 30.697 30.300 -0.175 0.000 1.184 110 R HN 0.329 nan 8.270 nan 0.000 0.581 111 H N 0.344 119.465 119.070 0.084 0.000 2.928 111 H HA 0.428 4.858 4.556 -0.211 0.000 0.371 111 H C -0.799 174.591 175.328 0.103 0.000 1.186 111 H CA -0.595 55.523 56.048 0.117 0.000 1.134 111 H CB 2.142 31.989 29.762 0.142 0.000 1.824 111 H HN -0.081 nan 8.280 nan 0.000 0.554 112 Q N 0.844 120.798 119.800 0.256 0.000 2.389 112 Q HA 0.557 4.771 4.340 -0.211 0.000 0.277 112 Q C -1.317 174.749 176.000 0.111 0.000 1.082 112 Q CA -0.948 54.909 55.803 0.090 0.000 0.810 112 Q CB 3.702 32.536 28.738 0.160 0.000 1.374 112 Q HN 0.229 nan 8.270 nan 0.000 0.422 113 V N 1.471 121.335 119.914 -0.083 0.000 2.482 113 V HA 0.459 4.452 4.120 -0.211 0.000 0.295 113 V C -1.527 174.454 176.094 -0.188 0.000 1.026 113 V CA -0.714 61.579 62.300 -0.011 0.000 0.856 113 V CB 0.995 32.832 31.823 0.024 0.000 1.001 113 V HN 0.669 nan 8.190 nan 0.000 0.424 114 W N 2.706 124.058 121.300 0.087 0.000 2.632 114 W HA 0.652 5.185 4.660 -0.212 0.000 0.328 114 W C 0.032 176.596 176.519 0.075 0.000 1.044 114 W CA -0.414 56.981 57.345 0.083 0.000 1.225 114 W CB 1.600 31.120 29.460 0.100 0.000 1.396 114 W HN 0.456 nan 8.180 nan 0.000 0.499 115 Q N 3.092 123.075 119.800 0.306 0.000 2.307 115 Q HA 0.607 4.820 4.340 -0.211 0.000 0.262 115 Q C -1.313 174.825 176.000 0.231 0.000 0.961 115 Q CA -0.612 55.315 55.803 0.207 0.000 0.882 115 Q CB 0.928 29.748 28.738 0.136 0.000 1.264 115 Q HN 0.522 nan 8.270 nan 0.000 0.446 116 I N 3.444 124.121 120.570 0.178 0.000 2.447 116 I HA 0.294 4.338 4.170 -0.211 0.000 0.287 116 I C -0.534 175.648 176.117 0.108 0.000 1.023 116 I CA -0.387 61.009 61.300 0.159 0.000 1.083 116 I CB 1.869 39.950 38.000 0.134 0.000 1.245 116 I HN 0.459 nan 8.210 nan 0.000 0.434 117 E N 6.792 127.068 120.200 0.128 0.000 2.171 117 E HA 0.605 4.828 4.350 -0.211 0.000 0.271 117 E C -0.886 175.720 176.600 0.010 0.000 0.916 117 E CA -0.649 55.760 56.400 0.016 0.000 0.774 117 E CB 2.808 32.558 29.700 0.083 0.000 1.128 117 E HN 0.445 nan 8.360 nan 0.000 0.403 118 I N 3.080 123.542 120.570 -0.181 0.000 2.378 118 I HA 0.355 4.399 4.170 -0.211 0.000 0.291 118 I C -0.658 175.301 176.117 -0.263 0.000 0.992 118 I CA -0.620 60.639 61.300 -0.068 0.000 1.154 118 I CB 0.663 38.648 38.000 -0.025 0.000 1.315 118 I HN 0.313 nan 8.210 nan 0.000 0.448 119 F N 3.089 123.058 119.950 0.031 0.000 2.556 119 F HA 0.399 4.801 4.527 -0.208 0.000 0.327 119 F C 0.309 176.121 175.800 0.019 0.000 1.059 119 F CA -0.906 57.110 58.000 0.027 0.000 0.953 119 F CB 1.083 40.099 39.000 0.027 0.000 1.227 119 F HN 0.456 nan 8.300 nan 0.000 0.478 120 D N -0.535 119.984 120.400 0.199 0.000 2.451 120 D HA 0.130 4.644 4.640 -0.211 0.000 0.259 120 D C 0.469 176.840 176.300 0.118 0.000 1.201 120 D CA -0.456 53.614 54.000 0.116 0.000 1.028 120 D CB 0.317 41.161 40.800 0.074 0.000 1.095 120 D HN 0.651 nan 8.370 nan 0.000 0.539 121 E N -0.948 119.296 120.200 0.074 0.000 2.396 121 E HA -0.153 4.070 4.350 -0.211 0.000 0.200 121 E C 0.943 177.573 176.600 0.051 0.000 1.023 121 E CA 0.734 57.168 56.400 0.056 0.000 0.857 121 E CB -0.055 29.668 29.700 0.039 0.000 0.775 121 E HN 0.382 nan 8.360 nan 0.000 0.525 122 K N -0.649 119.788 120.400 0.063 0.000 2.372 122 K HA 0.090 4.284 4.320 -0.211 0.000 0.200 122 K C 0.750 177.390 176.600 0.066 0.000 1.022 122 K CA 0.371 56.690 56.287 0.053 0.000 1.125 122 K CB 0.983 33.512 32.500 0.048 0.000 0.855 122 K HN 0.192 nan 8.250 nan 0.000 0.524 123 G N 2.103 110.961 108.800 0.098 0.000 2.143 123 G HA2 -0.291 3.542 3.960 -0.211 0.000 0.249 123 G HA3 -0.291 3.542 3.960 -0.211 0.000 0.249 123 G C -0.252 174.826 174.900 0.297 0.000 0.981 123 G CA -0.137 45.027 45.100 0.107 0.000 0.665 123 G HN 0.258 nan 8.290 nan 0.000 0.528 124 R N -0.441 120.221 120.500 0.270 0.000 2.308 124 R HA 0.538 4.751 4.340 -0.211 0.000 0.305 124 R C 0.373 176.784 176.300 0.185 0.000 1.053 124 R CA -0.916 55.322 56.100 0.231 0.000 0.957 124 R CB 1.276 31.641 30.300 0.109 0.000 1.022 124 R HN 0.211 nan 8.270 nan 0.000 0.461 125 L N 2.570 123.809 121.223 0.027 0.000 2.499 125 L HA -0.029 4.185 4.340 -0.211 0.000 0.273 125 L C 0.097 176.844 176.870 -0.205 0.000 1.195 125 L CA 0.596 55.203 54.840 -0.389 0.000 0.882 125 L CB 0.720 42.584 42.059 -0.325 0.000 1.133 125 L HN 0.796 nan 8.230 nan 0.000 0.483 126 C N 2.972 122.129 119.300 -0.238 0.000 2.800 126 C HA 0.368 4.702 4.460 -0.211 0.000 0.379 126 C C 0.498 175.449 174.990 -0.064 0.000 1.304 126 C CA -0.353 58.604 59.018 -0.103 0.000 1.960 126 C CB -0.239 27.462 27.740 -0.065 0.000 2.599 126 C HN 0.866 nan 8.230 nan 0.000 0.578 127 C N 0.680 119.917 119.300 -0.104 0.000 2.891 127 C HA 0.673 5.006 4.460 -0.211 0.000 0.342 127 C C -0.833 174.119 174.990 -0.064 0.000 1.126 127 C CA -0.263 58.755 59.018 -0.001 0.000 1.322 127 C CB 0.808 28.607 27.740 0.098 0.000 1.763 127 C HN 0.366 nan 8.230 nan 0.000 0.491 128 S N 3.454 119.136 115.700 -0.030 0.000 2.596 128 S HA 0.845 5.189 4.470 -0.211 0.000 0.318 128 S C -0.421 174.180 174.600 0.002 0.000 1.097 128 S CA 0.080 58.262 58.200 -0.030 0.000 1.080 128 S CB 0.963 64.141 63.200 -0.038 0.000 0.991 128 S HN 1.611 nan 8.310 nan 0.000 0.471 129 S N 4.363 120.082 115.700 0.031 0.000 2.632 129 S HA 0.822 5.166 4.470 -0.211 0.000 0.289 129 S C -1.103 173.542 174.600 0.075 0.000 1.115 129 S CA -1.032 57.194 58.200 0.044 0.000 0.889 129 S CB 1.588 64.824 63.200 0.059 0.000 1.116 129 S HN 0.722 nan 8.310 nan 0.000 0.486 130 R N 0.118 120.664 120.500 0.077 0.000 2.532 130 R HA 0.649 4.863 4.340 -0.211 0.000 0.297 130 R C -1.708 174.667 176.300 0.124 0.000 0.984 130 R CA -0.537 55.627 56.100 0.107 0.000 0.884 130 R CB 1.795 32.139 30.300 0.073 0.000 1.182 130 R HN 0.634 nan 8.270 nan 0.000 0.442 131 L N 1.597 122.934 121.223 0.189 0.000 2.313 131 L HA 0.566 4.780 4.340 -0.211 0.000 0.283 131 L C -0.880 176.132 176.870 0.237 0.000 1.013 131 L CA 0.209 55.167 54.840 0.198 0.000 0.816 131 L CB 2.187 44.374 42.059 0.215 0.000 1.236 131 L HN 0.571 nan 8.230 nan 0.000 0.419 132 T N 3.394 118.057 114.554 0.181 0.000 2.771 132 T HA 0.631 4.855 4.350 -0.211 0.000 0.281 132 T C -0.090 174.741 174.700 0.219 0.000 0.982 132 T CA -0.308 61.903 62.100 0.185 0.000 0.978 132 T CB 1.032 69.969 68.868 0.115 0.000 0.930 132 T HN 0.809 nan 8.240 nan 0.000 0.447 133 T N -0.238 114.480 114.554 0.274 0.000 2.930 133 T HA 0.848 5.072 4.350 -0.211 0.000 0.290 133 T C -0.756 174.094 174.700 0.250 0.000 1.052 133 T CA -1.054 61.198 62.100 0.254 0.000 1.017 133 T CB 1.833 70.877 68.868 0.293 0.000 1.137 133 T HN 0.656 nan 8.240 nan 0.000 0.511 134 A N 1.742 124.656 122.820 0.157 0.000 2.343 134 A HA 0.742 4.935 4.320 -0.211 0.000 0.316 134 A C -0.347 177.242 177.584 0.009 0.000 1.104 134 A CA -1.032 51.018 52.037 0.021 0.000 0.768 134 A CB 0.576 19.592 19.000 0.025 0.000 1.213 134 A HN 0.903 nan 8.150 nan 0.000 0.456 135 I N 3.218 123.755 120.570 -0.055 0.000 2.325 135 I HA 0.309 4.353 4.170 -0.211 0.000 0.291 135 I C -0.516 175.590 176.117 -0.020 0.000 1.019 135 I CA 0.104 61.403 61.300 -0.003 0.000 1.302 135 I CB 0.667 38.663 38.000 -0.007 0.000 1.401 135 I HN 0.489 nan 8.210 nan 0.000 0.485 136 L N 6.771 128.005 121.223 0.018 0.000 2.323 136 L HA 0.574 4.788 4.340 -0.211 0.000 0.265 136 L C -0.644 176.244 176.870 0.029 0.000 1.012 136 L CA -0.850 53.999 54.840 0.015 0.000 0.820 136 L CB 2.495 44.567 42.059 0.021 0.000 1.334 136 L HN 0.466 nan 8.230 nan 0.000 0.427 137 L N 2.809 124.044 121.223 0.021 0.000 2.462 137 L HA 0.572 4.786 4.340 -0.211 0.000 0.255 137 L C -1.034 175.850 176.870 0.023 0.000 1.076 137 L CA 0.404 55.259 54.840 0.026 0.000 0.920 137 L CB 0.949 43.018 42.059 0.017 0.000 1.214 137 L HN 0.894 nan 8.230 nan 0.000 0.472 138 E N 0.000 120.216 120.200 0.027 0.000 2.725 138 E HA 0.000 4.224 4.350 -0.211 0.000 0.291 138 E CA 0.000 56.413 56.400 0.022 0.000 0.976 138 E CB 0.000 29.710 29.700 0.017 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440