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_G 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 0.000 174.221 174.600 -0.632 0.000 1.055 2 S CA 0.000 58.044 58.200 -0.260 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 I N 3.748 123.466 120.570 -1.421 0.000 2.333 3 I HA 0.150 4.320 4.170 0.000 0.000 0.246 3 I C 0.971 176.651 176.117 -0.728 0.000 1.106 3 I CA 1.119 61.729 61.300 -1.150 0.000 1.411 3 I CB -0.495 36.614 38.000 -1.484 0.000 1.082 3 I HN 0.493 nan 8.210 nan 0.000 0.420 4 V N 3.166 122.591 119.914 -0.815 0.000 2.435 4 V HA 0.389 4.509 4.120 0.000 0.000 0.290 4 V C -0.274 175.869 176.094 0.082 0.000 1.030 4 V CA -0.691 61.496 62.300 -0.188 0.000 0.881 4 V CB 1.773 33.530 31.823 -0.110 0.000 0.983 4 V HN 0.317 nan 8.190 nan 0.000 0.445 5 N N 4.069 122.911 118.700 0.236 0.000 2.310 5 N HA 0.509 5.249 4.740 0.000 0.000 0.292 5 N C -0.905 174.829 175.510 0.373 0.000 1.049 5 N CA -0.502 52.718 53.050 0.283 0.000 0.849 5 N CB 2.765 41.345 38.487 0.156 0.000 1.532 5 N HN 0.493 nan 8.380 nan 0.000 0.479 6 I N 2.662 123.465 120.570 0.388 0.000 2.533 6 I HA 0.033 4.203 4.170 0.000 0.000 0.284 6 I C 1.613 177.898 176.117 0.280 0.000 1.109 6 I CA -0.064 61.483 61.300 0.410 0.000 1.412 6 I CB 0.871 39.110 38.000 0.399 0.000 1.396 6 I HN 0.417 nan 8.210 nan 0.000 0.543 7 L N 4.670 126.049 121.223 0.259 0.000 2.200 7 L HA 0.096 4.436 4.340 0.000 0.000 0.200 7 L C 0.717 177.675 176.870 0.146 0.000 1.072 7 L CA 0.611 55.551 54.840 0.166 0.000 0.787 7 L CB -0.102 42.032 42.059 0.125 0.000 0.957 7 L HN 0.777 nan 8.230 nan 0.000 0.459 8 S N -0.815 114.979 115.700 0.157 0.000 2.535 8 S HA 0.528 4.998 4.470 0.000 0.000 0.272 8 S C -0.970 173.711 174.600 0.135 0.000 1.149 8 S CA -0.804 57.474 58.200 0.130 0.000 0.888 8 S CB 1.988 65.237 63.200 0.082 0.000 1.110 8 S HN -0.021 nan 8.310 nan 0.000 0.463 9 V N 1.425 121.433 119.914 0.157 0.000 2.715 9 V HA 0.745 4.866 4.120 0.000 0.000 0.310 9 V C -1.124 174.994 176.094 0.040 0.000 1.054 9 V CA -0.624 61.758 62.300 0.137 0.000 0.928 9 V CB 1.861 33.863 31.823 0.299 0.000 1.007 9 V HN 1.028 nan 8.190 nan 0.000 0.437 10 N N 3.576 122.245 118.700 -0.052 0.000 2.410 10 N HA 0.428 5.168 4.740 0.000 0.000 0.287 10 N C -1.315 174.023 175.510 -0.287 0.000 1.044 10 N CA -0.282 52.688 53.050 -0.134 0.000 0.881 10 N CB 2.221 40.659 38.487 -0.082 0.000 1.405 10 N HN 0.658 nan 8.380 nan 0.000 0.490 11 V N 5.482 125.169 119.914 -0.379 0.000 2.389 11 V HA 0.148 4.268 4.120 0.000 0.000 0.264 11 V C 1.891 177.829 176.094 -0.259 0.000 1.049 11 V CA -0.172 61.834 62.300 -0.490 0.000 0.932 11 V CB 0.868 32.369 31.823 -0.537 0.000 1.011 11 V HN 0.634 nan 8.190 nan 0.000 0.475 12 L N 3.667 124.764 121.223 -0.210 0.000 2.093 12 L HA 0.003 4.343 4.340 0.000 0.000 0.208 12 L C 1.021 177.834 176.870 -0.094 0.000 1.085 12 L CA 0.901 55.670 54.840 -0.119 0.000 0.755 12 L CB -0.142 41.867 42.059 -0.082 0.000 0.904 12 L HN 0.878 nan 8.230 nan 0.000 0.435 13 N N 0.076 118.711 118.700 -0.109 0.000 2.696 13 N HA 0.179 4.919 4.740 0.000 0.000 0.246 13 N C -1.265 174.207 175.510 -0.063 0.000 1.057 13 N CA -0.256 52.751 53.050 -0.072 0.000 0.867 13 N CB 1.043 39.483 38.487 -0.079 0.000 1.141 13 N HN 0.020 nan 8.380 nan 0.000 0.517 14 N N 1.933 120.618 118.700 -0.025 0.000 2.542 14 N HA 0.373 5.113 4.740 0.000 0.000 0.288 14 N C -2.621 172.913 175.510 0.041 0.000 1.115 14 N CA -0.766 52.282 53.050 -0.002 0.000 0.924 14 N CB 1.895 40.347 38.487 -0.059 0.000 1.526 14 N HN 0.320 nan 8.380 nan 0.000 0.515 15 P HA 0.588 nan 4.420 nan 0.000 0.275 15 P C -1.335 176.138 177.300 0.289 0.000 1.266 15 P CA -0.586 62.639 63.100 0.209 0.000 0.793 15 P CB 0.956 32.820 31.700 0.273 0.000 1.074 16 A N -0.360 122.605 122.820 0.240 0.000 2.587 16 A HA 0.465 4.785 4.320 0.000 0.000 0.293 16 A C -0.512 176.759 177.584 -0.522 0.000 1.087 16 A CA -0.871 51.077 52.037 -0.149 0.000 0.692 16 A CB 1.200 20.066 19.000 -0.224 0.000 1.291 16 A HN 0.458 nan 8.150 nan 0.000 0.407 17 K N 0.362 120.103 120.400 -1.099 0.000 2.380 17 K HA 0.093 4.413 4.320 0.000 0.000 0.267 17 K C 0.666 176.988 176.600 -0.464 0.000 0.990 17 K CA 0.063 55.727 56.287 -1.039 0.000 0.946 17 K CB 0.269 32.259 32.500 -0.850 0.000 0.937 17 K HN 0.675 nan 8.250 nan 0.000 0.491 18 F N 1.993 121.713 119.950 -0.382 0.000 2.154 18 F HA -0.276 4.251 4.527 0.000 0.000 0.301 18 F C 1.863 177.492 175.800 -0.285 0.000 1.087 18 F CA 1.853 59.708 58.000 -0.241 0.000 1.274 18 F CB 0.225 39.139 39.000 -0.143 0.000 1.009 18 F HN 0.467 nan 8.300 nan 0.000 0.485 19 S N -0.811 114.862 115.700 -0.045 0.000 2.528 19 S HA -0.018 4.452 4.470 0.000 0.000 0.219 19 S C 0.046 174.512 174.600 -0.223 0.000 0.985 19 S CA -0.098 58.056 58.200 -0.077 0.000 0.914 19 S CB -0.368 62.809 63.200 -0.039 0.000 0.776 19 S HN 0.246 nan 8.310 nan 0.000 0.526 20 D N 3.111 123.316 120.400 -0.325 0.000 2.443 20 D HA 0.197 4.838 4.640 0.000 0.000 0.239 20 D C -2.424 173.642 176.300 -0.389 0.000 1.136 20 D CA -1.320 52.485 54.000 -0.325 0.000 0.879 20 D CB 0.243 40.830 40.800 -0.355 0.000 1.195 20 D HN 0.090 nan 8.370 nan 0.000 0.443 21 P HA 0.025 nan 4.420 nan 0.000 0.269 21 P C -0.680 176.470 177.300 -0.250 0.000 1.215 21 P CA 0.082 63.052 63.100 -0.216 0.000 0.780 21 P CB 0.207 31.852 31.700 -0.090 0.000 0.898 22 Y N 0.860 121.110 120.300 -0.085 0.000 2.304 22 Y HA 0.299 4.849 4.550 0.000 0.000 0.328 22 Y C 1.124 177.028 175.900 0.006 0.000 1.123 22 Y CA 0.334 58.425 58.100 -0.016 0.000 1.218 22 Y CB 0.909 39.422 38.460 0.088 0.000 1.207 22 Y HN 0.085 nan 8.280 nan 0.000 0.495 23 K N 4.372 124.854 120.400 0.137 0.000 2.502 23 K HA 0.441 4.761 4.320 0.000 0.000 0.254 23 K C -1.691 174.934 176.600 0.041 0.000 0.947 23 K CA -0.433 55.906 56.287 0.086 0.000 0.834 23 K CB 1.302 33.800 32.500 -0.004 0.000 1.112 23 K HN 0.491 nan 8.250 nan 0.000 0.427 24 F N 1.417 121.292 119.950 -0.125 0.000 2.493 24 F HA 0.214 4.741 4.527 0.000 0.000 0.329 24 F C 0.316 176.003 175.800 -0.188 0.000 1.126 24 F CA -0.827 57.084 58.000 -0.149 0.000 0.937 24 F CB 1.929 40.831 39.000 -0.162 0.000 1.146 24 F HN 0.438 nan 8.300 nan 0.000 0.442 25 E N 5.145 125.311 120.200 -0.057 0.000 2.046 25 E HA 0.420 4.770 4.350 0.000 0.000 0.279 25 E C -1.025 175.479 176.600 -0.160 0.000 0.989 25 E CA -0.296 56.028 56.400 -0.127 0.000 0.798 25 E CB 0.654 30.305 29.700 -0.082 0.000 1.086 25 E HN 0.522 nan 8.360 nan 0.000 0.399 26 I N 3.772 124.109 120.570 -0.389 0.000 2.354 26 I HA 0.244 4.414 4.170 0.000 0.000 0.292 26 I C -0.084 175.972 176.117 -0.101 0.000 0.989 26 I CA -0.480 60.628 61.300 -0.320 0.000 1.188 26 I CB 2.027 39.602 38.000 -0.709 0.000 1.342 26 I HN 0.387 nan 8.210 nan 0.000 0.457 27 T N 6.721 121.337 114.554 0.105 0.000 2.829 27 T HA 0.719 5.069 4.350 0.000 0.000 0.280 27 T C -0.711 174.181 174.700 0.321 0.000 0.999 27 T CA -0.399 61.799 62.100 0.163 0.000 0.983 27 T CB 1.050 69.957 68.868 0.065 0.000 0.968 27 T HN 0.435 nan 8.240 nan 0.000 0.446 28 F N 0.057 120.115 119.950 0.180 0.000 2.686 28 F HA 0.750 5.277 4.527 0.000 0.000 0.311 28 F C -0.872 175.025 175.800 0.161 0.000 1.128 28 F CA -1.397 56.737 58.000 0.222 0.000 0.946 28 F CB 1.286 40.512 39.000 0.376 0.000 1.336 28 F HN 0.542 nan 8.300 nan 0.000 0.457 29 E N 0.815 121.166 120.200 0.251 0.000 2.191 29 E HA 0.601 4.951 4.350 0.000 0.000 0.274 29 E C -1.720 174.985 176.600 0.175 0.000 0.948 29 E CA -0.949 55.504 56.400 0.089 0.000 0.802 29 E CB 2.069 31.802 29.700 0.054 0.000 1.137 29 E HN 0.876 nan 8.360 nan 0.000 0.397 30 C N 5.112 124.449 119.300 0.061 0.000 2.383 30 C HA 0.376 4.836 4.460 0.000 0.000 0.330 30 C C 0.968 175.924 174.990 -0.057 0.000 1.168 30 C CA -0.544 58.495 59.018 0.034 0.000 1.374 30 C CB -0.674 27.141 27.740 0.124 0.000 2.014 30 C HN 1.026 nan 8.230 nan 0.000 0.439 31 L N 2.785 123.930 121.223 -0.129 0.000 2.095 31 L HA 0.204 4.544 4.340 0.000 0.000 0.204 31 L C 1.047 177.846 176.870 -0.118 0.000 1.080 31 L CA 1.145 55.908 54.840 -0.128 0.000 0.759 31 L CB -0.176 41.782 42.059 -0.169 0.000 0.914 31 L HN 0.681 nan 8.230 nan 0.000 0.439 32 E N -0.348 119.762 120.200 -0.150 0.000 2.336 32 E HA 0.354 4.704 4.350 0.000 0.000 0.267 32 E C -2.425 174.121 176.600 -0.090 0.000 0.906 32 E CA -2.248 54.087 56.400 -0.108 0.000 0.781 32 E CB 1.628 31.257 29.700 -0.118 0.000 1.261 32 E HN -0.119 nan 8.360 nan 0.000 0.436 33 P HA 0.182 nan 4.420 nan 0.000 0.274 33 P C -0.817 176.481 177.300 -0.002 0.000 1.246 33 P CA -0.134 62.959 63.100 -0.011 0.000 0.795 33 P CB 0.798 32.502 31.700 0.006 0.000 1.006 34 L N 1.060 122.307 121.223 0.039 0.000 2.408 34 L HA 0.351 4.691 4.340 0.000 0.000 0.268 34 L C 1.708 178.675 176.870 0.163 0.000 0.986 34 L CA -0.737 54.156 54.840 0.089 0.000 0.820 34 L CB 2.536 44.629 42.059 0.055 0.000 1.303 34 L HN 0.417 nan 8.230 nan 0.000 0.411 35 K N 1.099 121.628 120.400 0.215 0.000 2.001 35 K HA -0.001 4.319 4.320 0.000 0.000 0.208 35 K C 0.638 177.331 176.600 0.155 0.000 1.048 35 K CA 0.998 57.382 56.287 0.161 0.000 0.932 35 K CB 0.260 32.843 32.500 0.138 0.000 0.715 35 K HN 0.663 nan 8.250 nan 0.000 0.437 36 S N 1.065 116.898 115.700 0.222 0.000 2.707 36 S HA 0.160 4.630 4.470 0.000 0.000 0.276 36 S C -0.534 174.185 174.600 0.197 0.000 1.179 36 S CA -0.974 57.259 58.200 0.056 0.000 0.992 36 S CB 1.012 64.011 63.200 -0.334 0.000 1.030 36 S HN 0.185 nan 8.310 nan 0.000 0.554 37 D N 0.905 121.342 120.400 0.061 0.000 2.339 37 D HA 0.268 4.908 4.640 0.000 0.000 0.245 37 D C -0.103 176.281 176.300 0.141 0.000 1.115 37 D CA -0.110 53.942 54.000 0.086 0.000 0.917 37 D CB 0.407 41.211 40.800 0.007 0.000 1.192 37 D HN 0.282 nan 8.370 nan 0.000 0.428 38 L N 1.497 122.805 121.223 0.141 0.000 2.367 38 L HA 0.132 4.472 4.340 0.000 0.000 0.275 38 L C 0.522 177.371 176.870 -0.035 0.000 1.129 38 L CA 0.057 54.949 54.840 0.086 0.000 0.839 38 L CB 0.332 42.435 42.059 0.074 0.000 1.133 38 L HN 0.182 nan 8.230 nan 0.000 0.453 39 E N 2.945 123.053 120.200 -0.153 0.000 2.073 39 E HA 0.225 4.575 4.350 0.000 0.000 0.269 39 E C -1.380 175.029 176.600 -0.319 0.000 0.917 39 E CA -0.396 55.904 56.400 -0.167 0.000 0.757 39 E CB 0.826 30.438 29.700 -0.147 0.000 1.111 39 E HN 0.305 nan 8.360 nan 0.000 0.410 40 W N 2.633 123.791 121.300 -0.237 0.000 2.448 40 W HA 0.471 5.131 4.660 0.000 0.000 0.339 40 W C 0.263 176.622 176.519 -0.267 0.000 1.124 40 W CA -0.435 56.732 57.345 -0.297 0.000 1.262 40 W CB 1.125 30.301 29.460 -0.474 0.000 1.251 40 W HN 0.269 nan 8.180 nan 0.000 0.597 41 K N 1.578 122.062 120.400 0.141 0.000 2.562 41 K HA 0.614 4.934 4.320 0.000 0.000 0.267 41 K C -2.467 174.307 176.600 0.290 0.000 0.938 41 K CA -0.864 55.545 56.287 0.202 0.000 0.840 41 K CB 1.705 34.230 32.500 0.041 0.000 1.390 41 K HN 0.464 nan 8.250 nan 0.000 0.428 42 L N 2.038 123.398 121.223 0.229 0.000 2.385 42 L HA 0.594 4.934 4.340 0.000 0.000 0.273 42 L C -1.510 175.343 176.870 -0.028 0.000 0.990 42 L CA 0.165 55.006 54.840 0.002 0.000 0.821 42 L CB 2.395 44.291 42.059 -0.272 0.000 1.279 42 L HN 0.725 nan 8.230 nan 0.000 0.412 43 T N 3.801 118.330 114.554 -0.041 0.000 2.848 43 T HA 0.342 4.692 4.350 0.000 0.000 0.285 43 T C -1.517 173.195 174.700 0.020 0.000 0.995 43 T CA -0.171 61.931 62.100 0.004 0.000 0.970 43 T CB 0.942 69.811 68.868 0.001 0.000 0.976 43 T HN 0.391 nan 8.240 nan 0.000 0.441 44 Y N 3.270 123.544 120.300 -0.044 0.000 2.335 44 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 44 Y C -0.529 175.393 175.900 0.036 0.000 0.987 44 Y CA -0.836 57.256 58.100 -0.014 0.000 1.140 44 Y CB 0.750 39.222 38.460 0.020 0.000 1.173 44 Y HN 0.378 nan 8.280 nan 0.000 0.486 45 V N 7.898 127.558 119.914 -0.423 0.000 2.356 45 V HA 0.160 4.280 4.120 0.000 0.000 0.258 45 V C 1.116 176.991 176.094 -0.366 0.000 1.065 45 V CA 0.673 62.815 62.300 -0.263 0.000 0.935 45 V CB 0.534 32.243 31.823 -0.190 0.000 1.061 45 V HN 1.139 nan 8.190 nan 0.000 0.484 46 G N 3.424 112.211 108.800 -0.022 0.000 2.448 46 G HA2 -0.037 3.923 3.960 0.000 0.000 0.218 46 G HA3 -0.037 3.923 3.960 0.000 0.000 0.218 46 G C 0.683 175.596 174.900 0.021 0.000 1.135 46 G CA 0.830 46.012 45.100 0.138 0.000 0.784 46 G HN 0.657 nan 8.290 nan 0.000 0.543 47 S N -1.651 114.068 115.700 0.031 0.000 2.572 47 S HA 0.582 5.052 4.470 0.000 0.000 0.274 47 S C 0.896 175.510 174.600 0.024 0.000 1.150 47 S CA 0.268 58.472 58.200 0.007 0.000 0.944 47 S CB 1.473 64.710 63.200 0.062 0.000 1.071 47 S HN 0.407 nan 8.310 nan 0.000 0.479 48 A N 3.096 125.921 122.820 0.008 0.000 1.902 48 A HA -0.029 4.291 4.320 0.000 0.000 0.217 48 A C 2.141 179.745 177.584 0.033 0.000 1.181 48 A CA 2.409 54.458 52.037 0.019 0.000 0.623 48 A CB -1.284 17.729 19.000 0.022 0.000 0.818 48 A HN 1.221 nan 8.150 nan 0.000 0.443 49 T N -4.246 110.332 114.554 0.041 0.000 3.065 49 T HA 0.255 4.606 4.350 0.000 0.000 0.252 49 T C 0.666 175.406 174.700 0.067 0.000 1.099 49 T CA 0.877 63.005 62.100 0.048 0.000 1.063 49 T CB -0.132 68.762 68.868 0.043 0.000 0.948 49 T HN 0.324 nan 8.240 nan 0.000 0.506 50 S N -0.301 115.460 115.700 0.101 0.000 2.536 50 S HA 0.428 4.898 4.470 0.000 0.000 0.287 50 S C 0.144 174.814 174.600 0.117 0.000 1.101 50 S CA -0.718 57.559 58.200 0.128 0.000 0.950 50 S CB 2.127 65.472 63.200 0.241 0.000 1.056 50 S HN 0.345 nan 8.310 nan 0.000 0.481 51 Q N 1.783 121.622 119.800 0.064 0.000 2.392 51 Q HA 0.092 4.432 4.340 0.000 0.000 0.203 51 Q C 1.189 177.200 176.000 0.018 0.000 0.917 51 Q CA 0.766 56.592 55.803 0.037 0.000 0.939 51 Q CB 0.114 28.858 28.738 0.010 0.000 1.063 51 Q HN 0.812 nan 8.270 nan 0.000 0.516 52 S N -1.155 114.534 115.700 -0.017 0.000 2.558 52 S HA 0.006 4.476 4.470 0.000 0.000 0.217 52 S C 0.729 175.165 174.600 -0.273 0.000 0.975 52 S CA -0.071 58.041 58.200 -0.148 0.000 0.912 52 S CB -0.085 62.986 63.200 -0.215 0.000 0.776 52 S HN 0.390 nan 8.310 nan 0.000 0.526 53 Y N 1.893 122.213 120.300 0.035 0.000 2.468 53 Y HA 0.310 4.860 4.550 0.000 0.000 0.268 53 Y C 0.202 176.150 175.900 0.080 0.000 1.177 53 Y CA -1.073 57.063 58.100 0.060 0.000 1.265 53 Y CB -0.229 38.271 38.460 0.067 0.000 1.103 53 Y HN 0.157 nan 8.280 nan 0.000 0.522 54 D N 1.459 121.950 120.400 0.152 0.000 2.478 54 D HA -0.009 4.631 4.640 0.000 0.000 0.234 54 D C -0.162 176.216 176.300 0.130 0.000 1.154 54 D CA 0.781 54.851 54.000 0.117 0.000 0.874 54 D CB 0.472 41.303 40.800 0.052 0.000 1.198 54 D HN 0.298 nan 8.370 nan 0.000 0.455 55 Q N 1.059 120.952 119.800 0.156 0.000 2.337 55 Q HA 0.371 4.711 4.340 0.000 0.000 0.260 55 Q C -0.521 175.540 176.000 0.102 0.000 0.982 55 Q CA -0.460 55.426 55.803 0.138 0.000 0.734 55 Q CB 1.673 30.523 28.738 0.188 0.000 1.272 55 Q HN 0.386 nan 8.270 nan 0.000 0.461 56 I N 4.181 124.788 120.570 0.063 0.000 2.471 56 I HA -0.099 4.071 4.170 0.000 0.000 0.294 56 I C 1.302 177.454 176.117 0.058 0.000 1.123 56 I CA 0.246 61.576 61.300 0.050 0.000 1.336 56 I CB 0.328 38.348 38.000 0.033 0.000 1.430 56 I HN 0.647 nan 8.210 nan 0.000 0.533 57 L N 4.697 125.953 121.223 0.055 0.000 2.083 57 L HA -0.058 4.282 4.340 0.000 0.000 0.209 57 L C 0.462 177.372 176.870 0.067 0.000 1.083 57 L CA 1.339 56.209 54.840 0.050 0.000 0.752 57 L CB -0.266 41.801 42.059 0.013 0.000 0.899 57 L HN 0.671 nan 8.230 nan 0.000 0.433 58 D N -2.271 118.192 120.400 0.105 0.000 2.926 58 D HA 0.225 4.865 4.640 0.000 0.000 0.272 58 D C -1.120 175.335 176.300 0.258 0.000 1.172 58 D CA -0.035 54.063 54.000 0.164 0.000 0.731 58 D CB 1.567 42.476 40.800 0.183 0.000 1.282 58 D HN -0.048 nan 8.370 nan 0.000 0.430 59 T N -1.306 113.382 114.554 0.223 0.000 2.883 59 T HA 0.793 5.144 4.350 0.000 0.000 0.296 59 T C -1.194 173.548 174.700 0.070 0.000 1.117 59 T CA -0.809 61.375 62.100 0.139 0.000 1.006 59 T CB 2.125 71.026 68.868 0.054 0.000 1.191 59 T HN 0.289 nan 8.240 nan 0.000 0.508 60 L N 0.989 122.157 121.223 -0.093 0.000 2.543 60 L HA 0.629 4.969 4.340 0.000 0.000 0.265 60 L C -1.801 175.020 176.870 -0.080 0.000 0.945 60 L CA -0.777 53.989 54.840 -0.124 0.000 0.869 60 L CB 1.778 43.630 42.059 -0.345 0.000 1.294 60 L HN 0.819 nan 8.230 nan 0.000 0.405 61 L N 5.237 126.429 121.223 -0.050 0.000 2.307 61 L HA 0.743 5.083 4.340 0.000 0.000 0.282 61 L C -0.788 176.037 176.870 -0.075 0.000 1.051 61 L CA -0.872 53.944 54.840 -0.040 0.000 0.804 61 L CB 1.797 43.837 42.059 -0.031 0.000 1.197 61 L HN 0.362 nan 8.230 nan 0.000 0.431 62 V N 1.956 121.825 119.914 -0.074 0.000 2.577 62 V HA 0.933 5.053 4.120 0.000 0.000 0.303 62 V C 0.111 176.178 176.094 -0.044 0.000 1.042 62 V CA -0.388 61.808 62.300 -0.173 0.000 0.872 62 V CB 1.583 33.115 31.823 -0.485 0.000 0.998 62 V HN 0.963 nan 8.190 nan 0.000 0.423 63 G N 4.791 113.583 108.800 -0.014 0.000 2.361 63 G HA2 0.550 4.510 3.960 0.000 0.000 0.299 63 G HA3 0.550 4.510 3.960 0.000 0.000 0.299 63 G C -3.239 171.683 174.900 0.038 0.000 1.544 63 G CA -0.640 44.486 45.100 0.042 0.000 0.860 63 G HN 0.617 nan 8.290 nan 0.000 0.610 64 P HA 0.539 nan 4.420 nan 0.000 0.274 64 P C -0.452 176.908 177.300 0.100 0.000 1.231 64 P CA -0.550 62.594 63.100 0.072 0.000 0.790 64 P CB 1.041 32.777 31.700 0.059 0.000 0.951 65 I N 3.571 124.218 120.570 0.128 0.000 2.322 65 I HA 0.188 4.358 4.170 0.000 0.000 0.292 65 I C -1.891 174.299 176.117 0.122 0.000 1.060 65 I CA -2.722 58.683 61.300 0.176 0.000 1.309 65 I CB -0.155 37.967 38.000 0.203 0.000 1.415 65 I HN 0.239 nan 8.210 nan 0.000 0.492 66 P HA 0.310 nan 4.420 nan 0.000 0.278 66 P C -0.034 177.284 177.300 0.030 0.000 1.238 66 P CA -0.558 62.571 63.100 0.049 0.000 0.794 66 P CB 0.825 32.540 31.700 0.025 0.000 0.955 67 I N -1.125 119.449 120.570 0.006 0.000 2.692 67 I HA 0.527 4.697 4.170 0.000 0.000 0.284 67 I C 0.764 176.861 176.117 -0.035 0.000 1.159 67 I CA 0.282 61.573 61.300 -0.015 0.000 1.423 67 I CB -0.287 37.699 38.000 -0.024 0.000 1.380 67 I HN 0.728 nan 8.210 nan 0.000 0.580 68 G N 5.421 114.191 108.800 -0.050 0.000 2.395 68 G HA2 -0.034 3.926 3.960 0.000 0.000 0.201 68 G HA3 -0.034 3.926 3.960 0.000 0.000 0.201 68 G C -0.918 173.911 174.900 -0.119 0.000 1.206 68 G CA -0.388 44.670 45.100 -0.069 0.000 1.210 68 G HN 0.789 nan 8.290 nan 0.000 0.557 69 I N 2.693 123.178 120.570 -0.143 0.000 2.410 69 I HA 0.432 4.603 4.170 0.000 0.000 0.286 69 I C -0.598 175.361 176.117 -0.262 0.000 1.009 69 I CA -0.792 60.388 61.300 -0.201 0.000 1.111 69 I CB 1.767 39.703 38.000 -0.106 0.000 1.262 69 I HN 0.457 nan 8.210 nan 0.000 0.443 70 N N 6.416 124.806 118.700 -0.517 0.000 2.469 70 N HA 0.628 5.368 4.740 0.000 0.000 0.286 70 N C -1.325 173.982 175.510 -0.339 0.000 1.275 70 N CA -0.921 51.863 53.050 -0.443 0.000 0.790 70 N CB 2.952 41.157 38.487 -0.471 0.000 1.446 70 N HN 0.496 nan 8.380 nan 0.000 0.501 71 K N -0.372 120.034 120.400 0.011 0.000 2.546 71 K HA 0.582 4.902 4.320 0.000 0.000 0.264 71 K C -1.762 175.054 176.600 0.360 0.000 0.937 71 K CA -0.753 55.650 56.287 0.192 0.000 0.833 71 K CB 1.717 34.247 32.500 0.050 0.000 1.378 71 K HN 0.537 nan 8.250 nan 0.000 0.432 72 F N -1.122 118.878 119.950 0.084 0.000 2.662 72 F HA 0.673 5.200 4.527 0.000 0.000 0.312 72 F C -1.677 174.143 175.800 0.034 0.000 1.113 72 F CA -1.400 56.629 58.000 0.048 0.000 0.951 72 F CB 1.285 40.306 39.000 0.036 0.000 1.344 72 F HN 0.107 nan 8.300 nan 0.000 0.462 73 V N 2.517 122.484 119.914 0.089 0.000 2.427 73 V HA 0.365 4.485 4.120 0.000 0.000 0.286 73 V C -1.115 175.095 176.094 0.192 0.000 1.034 73 V CA -0.453 61.861 62.300 0.023 0.000 0.893 73 V CB 1.334 33.197 31.823 0.068 0.000 0.982 73 V HN 0.635 nan 8.190 nan 0.000 0.452 74 F N 4.852 124.759 119.950 -0.072 0.000 2.403 74 F HA 0.549 5.076 4.527 0.000 0.000 0.355 74 F C -0.132 175.708 175.800 0.067 0.000 1.119 74 F CA -1.511 56.503 58.000 0.023 0.000 1.007 74 F CB 1.168 40.109 39.000 -0.100 0.000 1.194 74 F HN 0.600 nan 8.300 nan 0.000 0.443 75 E N 4.207 124.542 120.200 0.225 0.000 2.175 75 E HA 0.729 5.079 4.350 0.000 0.000 0.278 75 E C -1.404 175.169 176.600 -0.045 0.000 0.969 75 E CA -0.675 55.752 56.400 0.044 0.000 0.796 75 E CB 1.343 31.096 29.700 0.088 0.000 1.104 75 E HN 0.751 nan 8.360 nan 0.000 0.395 76 A N 4.360 127.106 122.820 -0.124 0.000 2.414 76 A HA 0.382 4.702 4.320 0.000 0.000 0.306 76 A C -0.899 176.716 177.584 0.051 0.000 1.054 76 A CA -0.913 51.064 52.037 -0.101 0.000 0.724 76 A CB 1.165 19.952 19.000 -0.355 0.000 1.267 76 A HN 0.663 nan 8.150 nan 0.000 0.418 77 D N 2.856 123.287 120.400 0.051 0.000 2.400 77 D HA 0.277 4.917 4.640 0.000 0.000 0.238 77 D C -1.951 174.391 176.300 0.071 0.000 1.157 77 D CA -0.319 53.703 54.000 0.038 0.000 0.889 77 D CB 0.592 41.412 40.800 0.033 0.000 1.199 77 D HN 0.327 nan 8.370 nan 0.000 0.436 78 P HA 0.236 nan 4.420 nan 0.000 0.275 78 P C -2.663 174.605 177.300 -0.054 0.000 1.266 78 P CA -1.166 61.876 63.100 -0.096 0.000 0.793 78 P CB -0.439 31.138 31.700 -0.205 0.000 1.074 79 P HA 0.158 nan 4.420 nan 0.000 0.274 79 P C -0.239 177.061 177.300 -0.001 0.000 1.231 79 P CA -0.137 62.843 63.100 -0.201 0.000 0.790 79 P CB 0.124 31.377 31.700 -0.744 0.000 0.951 80 N N 2.050 120.757 118.700 0.012 0.000 2.406 80 N HA 0.067 4.807 4.740 0.000 0.000 0.251 80 N C 0.980 176.521 175.510 0.052 0.000 1.069 80 N CA -0.230 52.846 53.050 0.043 0.000 0.947 80 N CB -0.054 38.457 38.487 0.040 0.000 1.111 80 N HN 0.255 nan 8.380 nan 0.000 0.497 81 I N 3.269 123.860 120.570 0.035 0.000 2.248 81 I HA -0.274 3.896 4.170 0.000 0.000 0.248 81 I C 1.220 177.344 176.117 0.011 0.000 1.107 81 I CA 1.502 62.790 61.300 -0.021 0.000 1.373 81 I CB 0.053 37.982 38.000 -0.119 0.000 1.055 81 I HN 0.526 nan 8.210 nan 0.000 0.418 82 D N 0.171 120.585 120.400 0.023 0.000 2.182 82 D HA -0.153 4.487 4.640 0.000 0.000 0.201 82 D C 1.946 178.291 176.300 0.076 0.000 0.986 82 D CA 1.334 55.356 54.000 0.038 0.000 0.847 82 D CB -0.231 40.589 40.800 0.033 0.000 0.942 82 D HN 0.387 nan 8.370 nan 0.000 0.467 83 L N 0.399 121.684 121.223 0.104 0.000 2.612 83 L HA 0.147 4.487 4.340 0.000 0.000 0.230 83 L C 0.568 177.586 176.870 0.247 0.000 1.140 83 L CA -0.167 54.772 54.840 0.165 0.000 0.896 83 L CB -0.088 42.061 42.059 0.149 0.000 1.065 83 L HN -0.126 nan 8.230 nan 0.000 0.447 84 L N 0.911 122.231 121.223 0.163 0.000 2.371 84 L HA 0.179 4.519 4.340 0.000 0.000 0.272 84 L C -0.886 175.987 176.870 0.005 0.000 1.124 84 L CA -1.586 53.320 54.840 0.109 0.000 0.816 84 L CB 0.570 42.680 42.059 0.085 0.000 1.129 84 L HN -0.133 nan 8.230 nan 0.000 0.448 85 P HA -0.123 nan 4.420 nan 0.000 0.214 85 P C -0.282 176.950 177.300 -0.114 0.000 1.163 85 P CA 1.322 64.242 63.100 -0.300 0.000 0.883 85 P CB 0.299 31.636 31.700 -0.606 0.000 0.788 86 Q N -1.984 117.758 119.800 -0.096 0.000 2.397 86 Q HA 0.301 4.641 4.340 0.000 0.000 0.275 86 Q C 0.368 176.351 176.000 -0.029 0.000 1.090 86 Q CA -0.826 54.949 55.803 -0.046 0.000 0.809 86 Q CB 2.097 30.809 28.738 -0.043 0.000 1.362 86 Q HN -0.184 nan 8.270 nan 0.000 0.431 87 L N 1.798 123.004 121.223 -0.028 0.000 2.083 87 L HA -0.167 4.173 4.340 0.000 0.000 0.209 87 L C 2.000 178.847 176.870 -0.038 0.000 1.083 87 L CA 2.599 57.416 54.840 -0.040 0.000 0.752 87 L CB -0.445 41.587 42.059 -0.044 0.000 0.899 87 L HN 0.834 nan 8.230 nan 0.000 0.433 88 S N -2.108 113.579 115.700 -0.022 0.000 2.555 88 S HA -0.121 4.349 4.470 0.000 0.000 0.230 88 S C 1.568 176.178 174.600 0.016 0.000 0.978 88 S CA 0.684 58.880 58.200 -0.007 0.000 0.934 88 S CB -0.713 62.485 63.200 -0.003 0.000 0.766 88 S HN 0.482 nan 8.310 nan 0.000 0.533 89 D N 2.276 122.688 120.400 0.020 0.000 2.182 89 D HA -0.110 4.530 4.640 0.000 0.000 0.201 89 D C 2.272 178.648 176.300 0.128 0.000 0.986 89 D CA 1.550 55.582 54.000 0.054 0.000 0.847 89 D CB -0.603 40.222 40.800 0.042 0.000 0.942 89 D HN 0.562 nan 8.370 nan 0.000 0.467 90 V N -0.688 119.306 119.914 0.134 0.000 2.453 90 V HA -0.163 3.957 4.120 0.000 0.000 0.252 90 V C 1.309 177.538 176.094 0.225 0.000 1.068 90 V CA 0.842 63.288 62.300 0.242 0.000 1.070 90 V CB -1.003 30.820 31.823 -0.000 0.000 0.664 90 V HN 0.019 nan 8.190 nan 0.000 0.461 91 L N 1.405 122.702 121.223 0.123 0.000 2.436 91 L HA 0.659 4.999 4.340 0.000 0.000 0.265 91 L C 1.175 178.110 176.870 0.109 0.000 1.168 91 L CA 0.728 55.635 54.840 0.111 0.000 0.815 91 L CB -0.064 42.035 42.059 0.066 0.000 1.109 91 L HN 0.585 nan 8.230 nan 0.000 0.462 92 G N 1.308 110.171 108.800 0.105 0.000 2.593 92 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 92 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 92 G C -0.572 174.395 174.900 0.112 0.000 1.312 92 G CA -0.598 44.556 45.100 0.089 0.000 0.896 92 G HN 0.499 nan 8.290 nan 0.000 0.574 93 V N 2.109 122.078 119.914 0.092 0.000 2.508 93 V HA 0.568 4.688 4.120 0.000 0.000 0.281 93 V C 1.170 177.346 176.094 0.137 0.000 1.041 93 V CA 0.941 63.312 62.300 0.118 0.000 1.016 93 V CB 0.290 32.159 31.823 0.076 0.000 0.984 93 V HN 1.464 nan 8.190 nan 0.000 0.478 94 T N 2.199 116.847 114.554 0.156 0.000 2.742 94 T HA 0.817 5.167 4.350 0.000 0.000 0.282 94 T C -0.779 173.965 174.700 0.073 0.000 1.025 94 T CA -0.815 61.333 62.100 0.079 0.000 1.020 94 T CB 1.949 70.833 68.868 0.026 0.000 1.317 94 T HN 0.269 nan 8.240 nan 0.000 0.538 95 V N 1.187 121.053 119.914 -0.080 0.000 2.735 95 V HA 0.701 4.821 4.120 0.000 0.000 0.310 95 V C -0.491 175.521 176.094 -0.138 0.000 1.061 95 V CA -1.004 61.235 62.300 -0.101 0.000 0.913 95 V CB 1.553 33.290 31.823 -0.144 0.000 1.005 95 V HN 0.997 nan 8.190 nan 0.000 0.428 96 I N 1.896 122.438 120.570 -0.046 0.000 2.785 96 I HA 0.721 4.892 4.170 0.000 0.000 0.302 96 I C -1.329 174.788 176.117 -0.001 0.000 1.069 96 I CA -1.016 60.263 61.300 -0.036 0.000 1.045 96 I CB 2.327 40.308 38.000 -0.031 0.000 1.236 96 I HN 0.342 nan 8.210 nan 0.000 0.429 97 L N 4.964 126.171 121.223 -0.025 0.000 2.377 97 L HA 0.450 4.790 4.340 0.000 0.000 0.270 97 L C -0.866 176.006 176.870 0.005 0.000 0.991 97 L CA -0.649 54.181 54.840 -0.017 0.000 0.851 97 L CB 1.792 43.828 42.059 -0.038 0.000 1.218 97 L HN 0.486 nan 8.230 nan 0.000 0.420 98 L N 3.011 124.273 121.223 0.066 0.000 2.290 98 L HA 0.547 4.887 4.340 0.000 0.000 0.284 98 L C 0.072 176.997 176.870 0.092 0.000 1.078 98 L CA 0.706 55.610 54.840 0.107 0.000 0.815 98 L CB 1.393 43.589 42.059 0.228 0.000 1.162 98 L HN 0.586 nan 8.230 nan 0.000 0.435 99 S N 4.755 120.498 115.700 0.071 0.000 2.536 99 S HA 0.686 5.156 4.470 0.000 0.000 0.287 99 S C -1.299 173.096 174.600 -0.341 0.000 1.101 99 S CA -0.598 57.531 58.200 -0.119 0.000 0.950 99 S CB 1.169 64.295 63.200 -0.124 0.000 1.056 99 S HN 0.860 nan 8.310 nan 0.000 0.481 100 C N 3.785 122.632 119.300 -0.756 0.000 2.482 100 C HA 0.925 5.385 4.460 0.000 0.000 0.317 100 C C 0.093 174.489 174.990 -0.990 0.000 1.197 100 C CA -0.020 58.264 59.018 -1.224 0.000 1.432 100 C CB 0.205 26.663 27.740 -2.135 0.000 2.062 100 C HN 1.092 nan 8.230 nan 0.000 0.471 101 A N 3.888 126.387 122.820 -0.535 0.000 2.384 101 A HA 0.829 5.149 4.320 0.000 0.000 0.312 101 A C -1.863 175.767 177.584 0.078 0.000 1.113 101 A CA -0.389 51.537 52.037 -0.185 0.000 0.779 101 A CB 1.157 20.032 19.000 -0.208 0.000 1.307 101 A HN 1.023 nan 8.150 nan 0.000 0.436 102 Y N 0.725 120.987 120.300 -0.063 0.000 2.338 102 Y HA 0.408 4.958 4.550 0.000 0.000 0.333 102 Y C -0.015 175.764 175.900 -0.202 0.000 0.968 102 Y CA -0.395 57.603 58.100 -0.170 0.000 1.123 102 Y CB 1.060 39.276 38.460 -0.406 0.000 1.165 102 Y HN 0.951 nan 8.280 nan 0.000 0.452 103 E N 5.329 125.140 120.200 -0.648 0.000 2.273 103 E HA -0.384 3.966 4.350 0.000 0.000 0.177 103 E C -0.162 176.271 176.600 -0.278 0.000 1.511 103 E CA 1.087 57.192 56.400 -0.492 0.000 0.675 103 E CB -0.611 28.746 29.700 -0.572 0.000 1.094 103 E HN 0.919 nan 8.360 nan 0.000 0.348 104 D N -0.133 120.134 120.400 -0.221 0.000 2.955 104 D HA -0.218 4.423 4.640 0.000 0.000 0.226 104 D C -0.736 175.463 176.300 -0.169 0.000 1.178 104 D CA 1.427 55.324 54.000 -0.172 0.000 0.808 104 D CB -0.934 39.778 40.800 -0.147 0.000 1.099 104 D HN 0.560 nan 8.370 nan 0.000 0.421 105 N N 0.918 119.514 118.700 -0.174 0.000 2.442 105 N HA 0.180 4.920 4.740 0.000 0.000 0.274 105 N C -0.693 174.721 175.510 -0.159 0.000 1.002 105 N CA -0.514 52.433 53.050 -0.173 0.000 0.910 105 N CB 1.634 40.021 38.487 -0.167 0.000 1.244 105 N HN 0.100 nan 8.380 nan 0.000 0.492 106 E N 2.418 122.473 120.200 -0.241 0.000 2.415 106 E HA -0.054 4.296 4.350 0.000 0.000 0.260 106 E C -0.094 176.426 176.600 -0.132 0.000 1.016 106 E CA 0.178 56.403 56.400 -0.292 0.000 0.924 106 E CB 0.344 29.766 29.700 -0.462 0.000 0.961 106 E HN 0.616 nan 8.360 nan 0.000 0.459 107 F N 3.633 123.528 119.950 -0.091 0.000 2.653 107 F HA 0.338 4.865 4.527 0.000 0.000 0.288 107 F C -0.062 175.878 175.800 0.234 0.000 1.121 107 F CA -0.448 57.598 58.000 0.076 0.000 1.384 107 F CB 0.496 39.468 39.000 -0.045 0.000 1.115 107 F HN 0.209 nan 8.300 nan 0.000 0.599 108 V N 1.614 121.266 119.914 -0.437 0.000 2.888 108 V HA 0.596 4.716 4.120 0.000 0.000 0.309 108 V C -1.393 174.596 176.094 -0.175 0.000 1.114 108 V CA -0.845 61.324 62.300 -0.219 0.000 0.940 108 V CB 2.216 33.864 31.823 -0.292 0.000 1.021 108 V HN 0.369 nan 8.190 nan 0.000 0.426 109 R N 4.712 125.202 120.500 -0.017 0.000 2.500 109 R HA 0.661 5.001 4.340 0.000 0.000 0.299 109 R C -2.215 174.059 176.300 -0.043 0.000 1.038 109 R CA -0.385 55.714 56.100 -0.000 0.000 0.903 109 R CB 1.967 32.346 30.300 0.132 0.000 1.177 109 R HN 0.580 nan 8.270 nan 0.000 0.455 110 V N 3.594 123.479 119.914 -0.048 0.000 2.350 110 V HA 0.513 4.633 4.120 0.000 0.000 0.276 110 V C 0.681 176.625 176.094 -0.250 0.000 1.028 110 V CA -0.614 61.595 62.300 -0.152 0.000 0.860 110 V CB 1.454 33.220 31.823 -0.094 0.000 0.990 110 V HN 0.855 nan 8.190 nan 0.000 0.453 111 G N 3.640 112.230 108.800 -0.350 0.000 2.348 111 G HA2 0.605 4.565 3.960 0.000 0.000 0.312 111 G HA3 0.605 4.565 3.960 0.000 0.000 0.312 111 G C -1.483 173.093 174.900 -0.540 0.000 1.126 111 G CA -0.222 44.674 45.100 -0.340 0.000 0.865 111 G HN 0.493 nan 8.290 nan 0.000 0.474 112 Y N -0.058 120.155 120.300 -0.144 0.000 2.462 112 Y HA 0.443 4.993 4.550 0.000 0.000 0.346 112 Y C -0.386 175.404 175.900 -0.183 0.000 0.976 112 Y CA -0.737 57.303 58.100 -0.101 0.000 1.044 112 Y CB 2.022 40.505 38.460 0.038 0.000 1.230 112 Y HN 0.539 nan 8.280 nan 0.000 0.455 113 Y N 1.028 121.450 120.300 0.205 0.000 2.320 113 Y HA 0.599 5.149 4.550 0.000 0.000 0.324 113 Y C -0.359 175.625 175.900 0.140 0.000 1.190 113 Y CA -0.714 57.463 58.100 0.128 0.000 1.215 113 Y CB 1.295 39.808 38.460 0.089 0.000 1.221 113 Y HN 0.196 nan 8.280 nan 0.000 0.486 114 V N 3.562 123.648 119.914 0.286 0.000 2.524 114 V HA 0.200 4.320 4.120 0.000 0.000 0.297 114 V C -0.648 175.560 176.094 0.190 0.000 1.035 114 V CA -1.333 61.094 62.300 0.213 0.000 0.867 114 V CB 1.513 33.460 31.823 0.206 0.000 1.004 114 V HN 0.742 nan 8.190 nan 0.000 0.426 115 N N 4.004 122.800 118.700 0.159 0.000 2.520 115 N HA 0.358 5.098 4.740 0.000 0.000 0.273 115 N C -0.752 174.854 175.510 0.160 0.000 1.155 115 N CA 0.045 53.177 53.050 0.137 0.000 0.967 115 N CB 1.020 39.570 38.487 0.105 0.000 1.092 115 N HN 0.675 nan 8.380 nan 0.000 0.457 116 N N 1.898 120.696 118.700 0.164 0.000 2.352 116 N HA 0.278 5.018 4.740 0.000 0.000 0.291 116 N C -1.073 174.532 175.510 0.158 0.000 1.040 116 N CA -0.422 52.745 53.050 0.196 0.000 0.864 116 N CB 2.295 40.933 38.487 0.252 0.000 1.440 116 N HN 0.421 nan 8.380 nan 0.000 0.483 117 E N 1.435 121.736 120.200 0.169 0.000 2.343 117 E HA 0.381 4.731 4.350 0.000 0.000 0.270 117 E C -0.792 175.896 176.600 0.148 0.000 0.895 117 E CA -0.571 55.905 56.400 0.127 0.000 0.767 117 E CB 3.169 32.924 29.700 0.093 0.000 1.248 117 E HN 0.449 nan 8.360 nan 0.000 0.440 118 M N 1.446 121.107 119.600 0.102 0.000 2.436 118 M HA 0.206 4.686 4.480 0.000 0.000 0.331 118 M C -0.141 176.202 176.300 0.071 0.000 1.135 118 M CA -0.616 54.745 55.300 0.100 0.000 0.987 118 M CB 1.632 34.270 32.600 0.064 0.000 1.687 118 M HN 0.452 nan 8.290 nan 0.000 0.445 119 E N 2.856 123.105 120.200 0.081 0.000 2.558 119 E HA 0.138 4.488 4.350 0.000 0.000 0.255 119 E C 0.801 177.415 176.600 0.023 0.000 0.968 119 E CA 1.332 57.755 56.400 0.039 0.000 0.939 119 E CB 0.126 29.857 29.700 0.051 0.000 0.921 119 E HN 0.929 nan 8.360 nan 0.000 0.477 120 G N 3.356 112.160 108.800 0.007 0.000 2.179 120 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 120 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 120 G C -0.171 174.733 174.900 0.007 0.000 0.977 120 G CA 0.291 45.394 45.100 0.004 0.000 0.641 120 G HN 0.536 nan 8.290 nan 0.000 0.533 121 L N 1.200 122.431 121.223 0.013 0.000 2.296 121 L HA 0.727 5.067 4.340 0.000 0.000 0.286 121 L C -0.176 176.701 176.870 0.013 0.000 1.023 121 L CA -1.380 53.469 54.840 0.014 0.000 0.812 121 L CB 1.491 43.562 42.059 0.021 0.000 1.223 121 L HN 0.116 nan 8.230 nan 0.000 0.421 122 N N 5.127 123.832 118.700 0.009 0.000 2.767 122 N HA 0.156 4.896 4.740 0.000 0.000 0.238 122 N C 0.771 176.287 175.510 0.010 0.000 1.083 122 N CA -0.016 53.038 53.050 0.007 0.000 0.964 122 N CB 0.294 38.783 38.487 0.002 0.000 1.252 122 N HN 0.822 nan 8.380 nan 0.000 0.512 123 L N 1.608 122.840 121.223 0.015 0.000 2.131 123 L HA -0.179 4.161 4.340 0.000 0.000 0.210 123 L C 1.697 178.575 176.870 0.012 0.000 1.092 123 L CA 1.014 55.865 54.840 0.017 0.000 0.759 123 L CB 0.038 42.112 42.059 0.026 0.000 0.903 123 L HN 0.445 nan 8.230 nan 0.000 0.435 124 Q N 0.146 119.952 119.800 0.010 0.000 2.124 124 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 124 Q C 1.839 177.842 176.000 0.004 0.000 0.977 124 Q CA 1.634 57.441 55.803 0.006 0.000 0.850 124 Q CB -0.118 28.622 28.738 0.004 0.000 0.901 124 Q HN 0.632 nan 8.270 nan 0.000 0.429 125 E N -1.235 118.967 120.200 0.004 0.000 2.479 125 E HA 0.059 4.409 4.350 0.000 0.000 0.193 125 E C -0.001 176.601 176.600 0.003 0.000 1.049 125 E CA -0.088 56.313 56.400 0.002 0.000 0.870 125 E CB 0.123 29.824 29.700 0.001 0.000 0.944 125 E HN 0.219 nan 8.360 nan 0.000 0.492 126 M N 2.408 122.010 119.600 0.005 0.000 2.342 126 M HA 0.209 4.689 4.480 0.000 0.000 0.332 126 M C -0.752 175.551 176.300 0.005 0.000 1.166 126 M CA -0.728 54.575 55.300 0.005 0.000 1.086 126 M CB 1.151 33.755 32.600 0.007 0.000 1.541 126 M HN 0.021 nan 8.290 nan 0.000 0.462 127 D N -0.162 120.241 120.400 0.004 0.000 2.326 127 D HA 0.250 4.890 4.640 0.000 0.000 0.251 127 D C -0.230 176.072 176.300 0.005 0.000 1.023 127 D CA -0.640 53.363 54.000 0.004 0.000 0.966 127 D CB 0.609 41.410 40.800 0.003 0.000 1.156 127 D HN 0.471 nan 8.370 nan 0.000 0.494 128 D N 0.053 120.456 120.400 0.004 0.000 2.158 128 D HA -0.184 4.456 4.640 0.000 0.000 0.197 128 D C 1.917 178.220 176.300 0.004 0.000 0.995 128 D CA 2.013 56.016 54.000 0.005 0.000 0.846 128 D CB -0.162 40.640 40.800 0.004 0.000 0.941 128 D HN 0.481 nan 8.370 nan 0.000 0.456 129 A N 0.695 123.516 122.820 0.003 0.000 1.930 129 A HA -0.161 4.159 4.320 0.000 0.000 0.217 129 A C 1.954 179.539 177.584 0.002 0.000 1.175 129 A CA 1.123 53.161 52.037 0.002 0.000 0.627 129 A CB -0.207 18.794 19.000 0.002 0.000 0.815 129 A HN 0.010 nan 8.150 nan 0.000 0.443 130 E N 0.044 120.245 120.200 0.002 0.000 2.152 130 E HA -0.059 4.291 4.350 0.000 0.000 0.192 130 E C 1.870 178.472 176.600 0.003 0.000 0.983 130 E CA 0.670 57.072 56.400 0.003 0.000 0.818 130 E CB -0.442 29.260 29.700 0.003 0.000 0.758 130 E HN 0.727 nan 8.360 nan 0.000 0.467 131 I N 1.382 121.955 120.570 0.005 0.000 2.264 131 I HA -0.274 3.896 4.170 0.000 0.000 0.248 131 I C 2.149 178.268 176.117 0.004 0.000 1.111 131 I CA 1.086 62.390 61.300 0.007 0.000 1.382 131 I CB -0.170 37.837 38.000 0.011 0.000 1.060 131 I HN -0.043 nan 8.210 nan 0.000 0.418 132 K N 1.038 121.439 120.400 0.001 0.000 2.147 132 K HA -0.142 4.178 4.320 0.000 0.000 0.205 132 K C 1.921 178.520 176.600 -0.003 0.000 1.049 132 K CA 1.247 57.533 56.287 -0.002 0.000 0.936 132 K CB -0.299 32.200 32.500 -0.003 0.000 0.722 132 K HN 0.390 nan 8.250 nan 0.000 0.446 133 K N 0.834 121.233 120.400 -0.002 0.000 2.365 133 K HA 0.026 4.346 4.320 0.000 0.000 0.199 133 K C 0.363 176.961 176.600 -0.003 0.000 1.045 133 K CA 0.023 56.308 56.287 -0.002 0.000 0.962 133 K CB 0.182 32.682 32.500 -0.001 0.000 0.759 133 K HN -0.136 nan 8.250 nan 0.000 0.469 134 V N 2.929 122.842 119.914 -0.002 0.000 2.540 134 V HA -0.062 4.059 4.120 0.000 0.000 0.297 134 V C 0.375 176.465 176.094 -0.007 0.000 1.024 134 V CA 0.032 62.331 62.300 -0.002 0.000 1.105 134 V CB 0.563 32.387 31.823 0.001 0.000 0.938 134 V HN 0.091 nan 8.190 nan 0.000 0.482 135 K N 6.098 126.494 120.400 -0.007 0.000 2.228 135 K HA 0.189 4.510 4.320 0.000 0.000 0.284 135 K C -0.660 175.930 176.600 -0.017 0.000 1.088 135 K CA 0.027 56.307 56.287 -0.012 0.000 0.941 135 K CB -0.002 32.492 32.500 -0.010 0.000 1.158 135 K HN 0.432 nan 8.250 nan 0.000 0.438 136 V N 4.339 124.236 119.914 -0.027 0.000 2.479 136 V HA 0.019 4.139 4.120 0.000 0.000 0.281 136 V C 0.213 176.278 176.094 -0.048 0.000 1.031 136 V CA -0.152 62.124 62.300 -0.040 0.000 1.038 136 V CB 0.744 32.530 31.823 -0.062 0.000 0.981 136 V HN 0.687 nan 8.190 nan 0.000 0.478 137 D N 4.323 124.700 120.400 -0.038 0.000 2.427 137 D HA 0.198 4.838 4.640 0.000 0.000 0.226 137 D C 0.579 176.846 176.300 -0.056 0.000 1.076 137 D CA -0.506 53.471 54.000 -0.038 0.000 0.849 137 D CB 1.408 42.201 40.800 -0.012 0.000 1.052 137 D HN 0.373 nan 8.370 nan 0.000 0.515 138 I N 3.330 123.838 120.570 -0.104 0.000 2.614 138 I HA -0.174 3.996 4.170 0.000 0.000 0.258 138 I C 1.978 178.035 176.117 -0.099 0.000 1.189 138 I CA 1.198 62.394 61.300 -0.174 0.000 1.462 138 I CB -0.091 37.745 38.000 -0.274 0.000 1.092 138 I HN 0.427 nan 8.210 nan 0.000 0.442 139 S N -0.784 114.883 115.700 -0.056 0.000 2.561 139 S HA 0.021 4.491 4.470 0.000 0.000 0.225 139 S C 1.454 176.065 174.600 0.019 0.000 0.977 139 S CA 0.267 58.447 58.200 -0.032 0.000 0.926 139 S CB -0.272 62.915 63.200 -0.022 0.000 0.769 139 S HN 0.255 nan 8.310 nan 0.000 0.533 140 K N 1.418 121.846 120.400 0.047 0.000 2.440 140 K HA 0.405 4.726 4.320 0.000 0.000 0.206 140 K C -0.534 176.186 176.600 0.200 0.000 1.025 140 K CA -0.068 56.299 56.287 0.134 0.000 1.135 140 K CB 0.811 33.365 32.500 0.091 0.000 0.856 140 K HN 0.300 nan 8.250 nan 0.000 0.502 141 V N 1.148 121.145 119.914 0.139 0.000 2.398 141 V HA 0.370 4.490 4.120 0.000 0.000 0.286 141 V C -0.874 175.355 176.094 0.226 0.000 1.026 141 V CA -0.885 61.532 62.300 0.195 0.000 0.868 141 V CB 1.201 33.087 31.823 0.105 0.000 0.982 141 V HN 0.128 nan 8.190 nan 0.000 0.443 142 W N 4.163 125.515 121.300 0.086 0.000 2.666 142 W HA 0.741 5.401 4.660 0.000 0.000 0.334 142 W C 0.243 176.811 176.519 0.082 0.000 1.051 142 W CA -0.822 56.564 57.345 0.069 0.000 1.224 142 W CB 1.599 31.078 29.460 0.031 0.000 1.405 142 W HN 0.572 nan 8.180 nan 0.000 0.513 143 R N 0.801 121.444 120.500 0.238 0.000 2.598 143 R HA 0.837 5.177 4.340 0.000 0.000 0.279 143 R C -0.586 175.812 176.300 0.164 0.000 0.984 143 R CA -0.891 55.313 56.100 0.174 0.000 0.999 143 R CB 1.854 32.208 30.300 0.089 0.000 1.114 143 R HN 0.267 nan 8.270 nan 0.000 0.493 144 S N 2.792 118.573 115.700 0.134 0.000 2.774 144 S HA 0.384 4.854 4.470 0.000 0.000 0.297 144 S C -0.360 174.287 174.600 0.079 0.000 1.143 144 S CA -0.854 57.402 58.200 0.093 0.000 1.090 144 S CB 0.376 63.626 63.200 0.083 0.000 1.019 144 S HN 0.568 nan 8.310 nan 0.000 0.482 145 I N 4.797 125.389 120.570 0.035 0.000 2.496 145 I HA 0.160 4.330 4.170 0.000 0.000 0.285 145 I C 0.120 176.247 176.117 0.017 0.000 1.080 145 I CA -0.273 61.039 61.300 0.019 0.000 1.404 145 I CB 0.795 38.733 38.000 -0.103 0.000 1.403 145 I HN 0.522 nan 8.210 nan 0.000 0.539 146 L N 7.110 128.397 121.223 0.107 0.000 2.376 146 L HA 0.139 4.479 4.340 0.000 0.000 0.250 146 L C 1.571 178.543 176.870 0.170 0.000 1.335 146 L CA -0.075 54.848 54.840 0.137 0.000 1.214 146 L CB 0.001 42.181 42.059 0.201 0.000 1.395 146 L HN 0.789 nan 8.230 nan 0.000 0.424 147 A N 0.484 123.328 122.820 0.041 0.000 2.209 147 A HA -0.099 4.221 4.320 0.000 0.000 0.212 147 A C 1.983 179.669 177.584 0.170 0.000 1.158 147 A CA 0.819 52.860 52.037 0.007 0.000 0.742 147 A CB -0.079 18.818 19.000 -0.172 0.000 0.790 147 A HN 0.553 nan 8.150 nan 0.000 0.472 148 E N -0.171 120.111 120.200 0.137 0.000 2.479 148 E HA 0.075 4.425 4.350 0.000 0.000 0.193 148 E C 0.032 176.716 176.600 0.139 0.000 1.049 148 E CA 0.431 56.905 56.400 0.122 0.000 0.870 148 E CB 0.273 30.018 29.700 0.075 0.000 0.944 148 E HN 0.187 nan 8.360 nan 0.000 0.492 149 K N 1.319 121.832 120.400 0.188 0.000 3.022 149 K HA 0.255 4.575 4.320 0.000 0.000 0.178 149 K C -2.675 173.999 176.600 0.124 0.000 1.089 149 K CA -1.661 54.720 56.287 0.156 0.000 0.916 149 K CB 1.162 33.766 32.500 0.172 0.000 1.159 149 K HN 0.060 nan 8.250 nan 0.000 0.592 150 P HA 0.186 nan 4.420 nan 0.000 0.275 150 P C -0.398 176.795 177.300 -0.179 0.000 1.228 150 P CA -0.424 62.525 63.100 -0.251 0.000 0.786 150 P CB 0.751 32.339 31.700 -0.187 0.000 0.927 151 R N 1.919 122.256 120.500 -0.271 0.000 2.287 151 R HA 0.372 4.712 4.340 0.000 0.000 0.316 151 R C -0.632 175.565 176.300 -0.170 0.000 1.050 151 R CA -0.955 55.045 56.100 -0.166 0.000 0.983 151 R CB 0.012 30.216 30.300 -0.160 0.000 1.140 151 R HN 0.238 nan 8.270 nan 0.000 0.528 152 V N 2.588 122.432 119.914 -0.117 0.000 2.583 152 V HA 0.321 4.441 4.120 0.000 0.000 0.287 152 V C 0.649 176.676 176.094 -0.111 0.000 1.051 152 V CA 0.032 62.274 62.300 -0.097 0.000 1.010 152 V CB 1.545 33.340 31.823 -0.047 0.000 0.988 152 V HN 0.575 nan 8.190 nan 0.000 0.478 153 T N 5.736 120.206 114.554 -0.140 0.000 2.863 153 T HA 0.571 4.921 4.350 0.000 0.000 0.285 153 T C -0.352 174.147 174.700 -0.335 0.000 1.009 153 T CA -0.708 61.236 62.100 -0.261 0.000 0.989 153 T CB 1.357 70.046 68.868 -0.298 0.000 1.004 153 T HN 0.528 nan 8.240 nan 0.000 0.455 154 R N 1.543 121.775 120.500 -0.446 0.000 2.778 154 R HA 0.697 5.037 4.340 0.000 0.000 0.277 154 R C -1.419 174.540 176.300 -0.567 0.000 0.977 154 R CA -0.661 55.258 56.100 -0.301 0.000 0.950 154 R CB 1.694 31.948 30.300 -0.078 0.000 1.165 154 R HN 0.508 nan 8.270 nan 0.000 0.474 155 F N -0.193 119.810 119.950 0.088 0.000 2.578 155 F HA 0.349 4.876 4.527 0.000 0.000 0.311 155 F C 0.239 176.105 175.800 0.109 0.000 1.094 155 F CA -0.843 57.196 58.000 0.065 0.000 0.923 155 F CB 1.710 40.723 39.000 0.021 0.000 1.230 155 F HN 0.325 nan 8.300 nan 0.000 0.450 156 N N 3.018 121.864 118.700 0.244 0.000 2.488 156 N HA 0.667 5.407 4.740 0.000 0.000 0.274 156 N C -1.041 174.538 175.510 0.115 0.000 1.111 156 N CA -0.359 52.800 53.050 0.183 0.000 0.974 156 N CB 1.078 39.643 38.487 0.131 0.000 1.089 156 N HN 0.564 nan 8.380 nan 0.000 0.465 157 I N -1.996 118.604 120.570 0.050 0.000 3.074 157 I HA 0.426 4.596 4.170 0.000 0.000 0.310 157 I C -1.138 174.893 176.117 -0.143 0.000 1.153 157 I CA -1.190 60.024 61.300 -0.142 0.000 0.993 157 I CB 1.967 39.740 38.000 -0.380 0.000 1.237 157 I HN 0.156 nan 8.210 nan 0.000 0.443 158 Q N 2.634 122.361 119.800 -0.122 0.000 2.322 158 Q HA 0.216 4.556 4.340 0.000 0.000 0.256 158 Q C -0.810 175.170 176.000 -0.034 0.000 0.960 158 Q CA -0.017 55.788 55.803 0.002 0.000 0.934 158 Q CB 1.435 30.184 28.738 0.018 0.000 1.200 158 Q HN 0.817 nan 8.270 nan 0.000 0.435 159 W N 1.943 123.251 121.300 0.013 0.000 2.562 159 W HA 0.002 4.662 4.660 0.000 0.000 0.313 159 W C 1.142 177.735 176.519 0.123 0.000 1.087 159 W CA 0.529 57.870 57.345 -0.006 0.000 1.384 159 W CB 0.109 29.448 29.460 -0.200 0.000 1.237 159 W HN 0.483 nan 8.180 nan 0.000 0.466 160 D N -0.447 120.132 120.400 0.299 0.000 2.402 160 D HA 0.062 4.703 4.640 0.000 0.000 0.216 160 D C -0.209 176.168 176.300 0.128 0.000 1.128 160 D CA 0.081 54.207 54.000 0.209 0.000 0.833 160 D CB -0.404 40.489 40.800 0.156 0.000 0.971 160 D HN 0.110 nan 8.370 nan 0.000 0.503 161 N N 0.000 118.772 118.700 0.120 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 53.096 53.050 0.076 0.000 0.885 161 N CB 0.000 38.531 38.487 0.074 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667