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 2if7_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTPLMVNGIL GESVTLPLEF PAGEKVNFIT WLFNETSLAF IVPHETKSPE DATA SEQUENCE IHVTNPKQGK RLNFTQSYSL QLSNLKMEDT GSYRAQISTK TSAKLSSYTL DATA SEQUENCE RILRQLRNIQ VTNHSXXXQN MTcELHLTcS VEDADDNVSF RWEALGNTLS DATA SEQUENCE SQPNLTVSWD PRISSEQDYT cIAENAVSNL SFSVSAQKLc E 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.844 176.870 -0.044 0.000 1.165 3 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 3 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 4 T N -1.970 112.566 114.554 -0.031 0.000 2.734 4 T HA 0.594 4.943 4.350 -0.000 0.000 0.314 4 T C -1.937 172.739 174.700 -0.040 0.000 1.057 4 T CA -0.644 61.440 62.100 -0.028 0.000 1.047 4 T CB -0.216 68.646 68.868 -0.011 0.000 0.991 4 T HN 0.321 nan 8.240 nan 0.000 0.540 5 P HA 0.292 nan 4.420 nan 0.000 0.271 5 P C -0.606 176.686 177.300 -0.013 0.000 1.216 5 P CA -0.723 62.357 63.100 -0.034 0.000 0.776 5 P CB 0.198 31.913 31.700 0.026 0.000 0.881 6 L N 3.760 124.958 121.223 -0.041 0.000 2.360 6 L HA 0.331 4.671 4.340 -0.000 0.000 0.276 6 L C -0.005 176.946 176.870 0.135 0.000 1.121 6 L CA -0.239 54.629 54.840 0.047 0.000 0.845 6 L CB 0.247 42.351 42.059 0.074 0.000 1.143 6 L HN 0.300 nan 8.230 nan 0.000 0.452 7 M N 7.316 126.977 119.600 0.101 0.000 2.108 7 M HA 0.412 4.892 4.480 -0.000 0.000 0.347 7 M C -1.079 175.279 176.300 0.097 0.000 1.326 7 M CA -0.052 55.309 55.300 0.101 0.000 1.126 7 M CB 0.621 33.262 32.600 0.067 0.000 1.606 7 M HN 0.450 nan 8.290 nan 0.000 0.462 8 V N 6.172 126.149 119.914 0.105 0.000 2.715 8 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 8 V C -1.162 174.947 176.094 0.025 0.000 1.054 8 V CA -0.646 61.688 62.300 0.055 0.000 0.928 8 V CB 2.169 34.012 31.823 0.033 0.000 1.007 8 V HN 0.873 nan 8.190 nan 0.000 0.437 9 N N 4.553 123.254 118.700 0.002 0.000 2.446 9 N HA 0.514 5.254 4.740 -0.000 0.000 0.265 9 N C -0.094 175.397 175.510 -0.031 0.000 0.975 9 N CA -0.052 52.995 53.050 -0.006 0.000 0.928 9 N CB 2.028 40.513 38.487 -0.003 0.000 1.160 9 N HN 1.042 nan 8.380 nan 0.000 0.495 10 G N 1.255 110.032 108.800 -0.038 0.000 2.412 10 G HA2 0.579 4.539 3.960 -0.000 0.000 0.318 10 G HA3 0.579 4.539 3.960 -0.000 0.000 0.318 10 G C -0.025 174.850 174.900 -0.041 0.000 1.146 10 G CA -0.576 44.490 45.100 -0.057 0.000 0.882 10 G HN 0.498 nan 8.290 nan 0.000 0.501 11 I N 2.090 122.631 120.570 -0.047 0.000 2.331 11 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 11 I C 0.500 176.595 176.117 -0.037 0.000 0.998 11 I CA -0.765 60.513 61.300 -0.037 0.000 1.267 11 I CB 1.669 39.646 38.000 -0.038 0.000 1.386 11 I HN 0.167 nan 8.210 nan 0.000 0.476 12 L N 6.620 127.827 121.223 -0.027 0.000 2.578 12 L HA -0.012 4.327 4.340 -0.000 0.000 0.279 12 L C 1.229 178.082 176.870 -0.029 0.000 1.227 12 L CA 1.866 56.691 54.840 -0.024 0.000 0.900 12 L CB 0.022 42.073 42.059 -0.013 0.000 1.144 12 L HN 1.048 nan 8.230 nan 0.000 0.496 13 G N 3.783 112.563 108.800 -0.034 0.000 2.336 13 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.233 13 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.233 13 G C 0.518 175.391 174.900 -0.046 0.000 1.053 13 G CA 0.349 45.427 45.100 -0.036 0.000 0.625 13 G HN 0.633 nan 8.290 nan 0.000 0.511 14 E N 0.246 120.415 120.200 -0.051 0.000 3.466 14 E HA 0.691 5.041 4.350 -0.000 0.000 0.265 14 E C 0.204 176.755 176.600 -0.081 0.000 1.291 14 E CA -0.076 56.287 56.400 -0.061 0.000 1.226 14 E CB 0.771 30.437 29.700 -0.056 0.000 1.404 14 E HN 0.316 nan 8.360 nan 0.000 0.697 15 S N -0.525 115.120 115.700 -0.091 0.000 2.726 15 S HA 0.685 5.154 4.470 -0.000 0.000 0.308 15 S C -1.093 173.425 174.600 -0.136 0.000 1.115 15 S CA -0.812 57.316 58.200 -0.121 0.000 0.965 15 S CB 2.037 65.165 63.200 -0.120 0.000 1.145 15 S HN 0.258 nan 8.310 nan 0.000 0.532 16 V N 0.521 120.328 119.914 -0.179 0.000 3.167 16 V HA 0.590 4.710 4.120 -0.000 0.000 0.293 16 V C -1.519 174.421 176.094 -0.256 0.000 1.379 16 V CA -0.307 61.875 62.300 -0.197 0.000 1.019 16 V CB 2.546 34.245 31.823 -0.208 0.000 1.115 16 V HN 0.969 nan 8.190 nan 0.000 0.442 17 T N 6.052 120.463 114.554 -0.238 0.000 2.807 17 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 17 T C -0.685 173.825 174.700 -0.317 0.000 0.993 17 T CA -0.266 61.669 62.100 -0.274 0.000 0.970 17 T CB 1.116 69.873 68.868 -0.186 0.000 0.950 17 T HN 0.490 nan 8.240 nan 0.000 0.441 18 L N 5.316 126.264 121.223 -0.459 0.000 2.272 18 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 18 L C -2.286 174.380 176.870 -0.341 0.000 1.045 18 L CA -2.167 52.295 54.840 -0.629 0.000 0.842 18 L CB 0.586 42.032 42.059 -1.023 0.000 1.224 18 L HN 0.302 nan 8.230 nan 0.000 0.430 19 P HA 0.051 nan 4.420 nan 0.000 0.271 19 P C -0.213 177.226 177.300 0.232 0.000 1.380 19 P CA -0.079 63.058 63.100 0.061 0.000 0.992 19 P CB 0.359 32.099 31.700 0.067 0.000 1.230 20 L N 3.110 124.512 121.223 0.298 0.000 2.410 20 L HA 0.254 4.594 4.340 -0.000 0.000 0.273 20 L C 0.430 177.287 176.870 -0.022 0.000 1.152 20 L CA 0.365 55.371 54.840 0.277 0.000 0.855 20 L CB 0.474 42.785 42.059 0.420 0.000 1.129 20 L HN 0.346 nan 8.230 nan 0.000 0.463 21 E N 2.934 122.999 120.200 -0.225 0.000 2.433 21 E HA 0.577 4.927 4.350 -0.000 0.000 0.264 21 E C -1.595 174.552 176.600 -0.755 0.000 0.960 21 E CA -0.641 55.554 56.400 -0.342 0.000 0.866 21 E CB 1.731 31.397 29.700 -0.057 0.000 1.615 21 E HN 0.488 nan 8.360 nan 0.000 0.442 22 F N -0.597 119.388 119.950 0.058 0.000 2.922 22 F HA 0.506 5.032 4.527 -0.000 0.000 0.345 22 F C -1.886 173.930 175.800 0.027 0.000 1.209 22 F CA -1.651 56.370 58.000 0.036 0.000 1.018 22 F CB -0.252 38.768 39.000 0.033 0.000 1.472 22 F HN 0.337 nan 8.300 nan 0.000 0.521 23 P HA 0.038 nan 4.420 nan 0.000 0.269 23 P C -0.602 176.880 177.300 0.303 0.000 1.153 23 P CA 0.666 63.891 63.100 0.208 0.000 0.754 23 P CB 0.200 31.966 31.700 0.110 0.000 0.758 24 A N 1.500 124.392 122.820 0.119 0.000 2.364 24 A HA 0.723 5.042 4.320 -0.000 0.000 0.193 24 A C 1.331 178.892 177.584 -0.038 0.000 1.530 24 A CA 0.964 53.009 52.037 0.013 0.000 1.613 24 A CB 0.078 18.842 19.000 -0.393 0.000 1.767 24 A HN 0.765 nan 8.150 nan 0.000 0.657 25 G N -0.630 108.105 108.800 -0.108 0.000 2.493 25 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.206 25 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.206 25 G C 0.301 175.158 174.900 -0.071 0.000 1.109 25 G CA 1.002 46.059 45.100 -0.072 0.000 0.689 25 G HN 1.182 nan 8.290 nan 0.000 0.516 26 E N 1.605 121.769 120.200 -0.060 0.000 2.283 26 E HA 0.589 4.938 4.350 -0.000 0.000 0.267 26 E C 0.393 176.946 176.600 -0.078 0.000 1.045 26 E CA -0.588 55.779 56.400 -0.055 0.000 0.884 26 E CB 0.769 30.450 29.700 -0.032 0.000 1.106 26 E HN 0.409 nan 8.360 nan 0.000 0.408 27 K N 3.358 123.712 120.400 -0.077 0.000 2.402 27 K HA 0.103 4.422 4.320 -0.000 0.000 0.285 27 K C -0.894 175.643 176.600 -0.105 0.000 1.054 27 K CA -0.482 55.748 56.287 -0.096 0.000 1.001 27 K CB 0.327 32.773 32.500 -0.091 0.000 0.946 27 K HN 0.424 nan 8.250 nan 0.000 0.473 28 V N 5.789 125.640 119.914 -0.105 0.000 2.540 28 V HA -0.088 4.032 4.120 -0.000 0.000 0.297 28 V C 1.104 177.067 176.094 -0.219 0.000 1.024 28 V CA 0.115 62.354 62.300 -0.102 0.000 1.105 28 V CB 0.688 32.493 31.823 -0.031 0.000 0.938 28 V HN 0.881 nan 8.190 nan 0.000 0.482 29 N N 3.394 121.900 118.700 -0.324 0.000 2.349 29 N HA 0.180 4.920 4.740 -0.000 0.000 0.180 29 N C -0.145 174.777 175.510 -0.979 0.000 1.024 29 N CA 0.948 53.575 53.050 -0.705 0.000 0.869 29 N CB 0.348 38.310 38.487 -0.874 0.000 1.022 29 N HN 0.555 nan 8.380 nan 0.000 0.433 30 F N -0.198 119.669 119.950 -0.137 0.000 2.643 30 F HA 0.547 5.074 4.527 -0.001 0.000 0.314 30 F C -0.352 175.305 175.800 -0.237 0.000 1.096 30 F CA -1.200 56.645 58.000 -0.259 0.000 0.953 30 F CB 1.947 40.853 39.000 -0.157 0.000 1.345 30 F HN -0.279 nan 8.300 nan 0.000 0.468 31 I N 0.201 120.681 120.570 -0.151 0.000 2.619 31 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 31 I C -1.535 174.496 176.117 -0.143 0.000 1.100 31 I CA -0.105 61.108 61.300 -0.145 0.000 1.043 31 I CB 2.289 40.182 38.000 -0.179 0.000 1.239 31 I HN 0.555 nan 8.210 nan 0.000 0.420 32 T N 5.629 120.140 114.554 -0.071 0.000 2.829 32 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 32 T C -1.529 173.143 174.700 -0.047 0.000 0.999 32 T CA -0.043 62.093 62.100 0.060 0.000 0.983 32 T CB 0.968 69.918 68.868 0.136 0.000 0.968 32 T HN 0.549 nan 8.240 nan 0.000 0.446 33 W N 3.305 124.711 121.300 0.176 0.000 2.376 33 W HA 0.644 5.303 4.660 -0.001 0.000 0.312 33 W C -0.770 175.890 176.519 0.235 0.000 1.060 33 W CA -0.655 56.837 57.345 0.244 0.000 1.221 33 W CB 0.799 30.467 29.460 0.346 0.000 1.281 33 W HN 0.348 nan 8.180 nan 0.000 0.456 34 L N 4.148 125.619 121.223 0.413 0.000 2.334 34 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 34 L C -0.864 176.201 176.870 0.326 0.000 1.013 34 L CA -1.077 53.937 54.840 0.289 0.000 0.816 34 L CB 1.322 43.469 42.059 0.147 0.000 1.278 34 L HN 0.219 nan 8.230 nan 0.000 0.431 35 F N 3.780 123.736 119.950 0.009 0.000 2.579 35 F HA 0.459 4.985 4.527 -0.001 0.000 0.325 35 F C 0.290 175.997 175.800 -0.155 0.000 1.162 35 F CA -0.538 57.329 58.000 -0.221 0.000 0.946 35 F CB 0.501 39.301 39.000 -0.333 0.000 1.211 35 F HN 0.604 nan 8.300 nan 0.000 0.447 36 N N 3.338 121.598 118.700 -0.733 0.000 1.188 36 N HA -0.343 4.397 4.740 -0.000 0.000 0.128 36 N C 1.025 176.379 175.510 -0.261 0.000 0.759 36 N CA 2.034 54.754 53.050 -0.550 0.000 0.905 36 N CB -0.495 37.529 38.487 -0.771 0.000 1.156 36 N HN 0.744 nan 8.380 nan 0.000 0.553 37 E N 0.608 120.680 120.200 -0.213 0.000 2.268 37 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 37 E C 1.024 177.588 176.600 -0.060 0.000 0.995 37 E CA 1.335 57.671 56.400 -0.107 0.000 0.836 37 E CB -0.193 29.457 29.700 -0.084 0.000 0.763 37 E HN 0.731 nan 8.360 nan 0.000 0.491 38 T N -2.359 112.164 114.554 -0.051 0.000 2.936 38 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 38 T C 0.198 174.950 174.700 0.087 0.000 1.003 38 T CA -0.877 61.241 62.100 0.030 0.000 1.005 38 T CB 1.773 70.688 68.868 0.077 0.000 1.097 38 T HN -0.037 nan 8.240 nan 0.000 0.532 39 S N 0.153 115.918 115.700 0.109 0.000 2.525 39 S HA 0.495 4.965 4.470 -0.000 0.000 0.290 39 S C 0.667 175.393 174.600 0.210 0.000 1.152 39 S CA -1.003 57.293 58.200 0.160 0.000 1.072 39 S CB 0.420 63.693 63.200 0.121 0.000 1.027 39 S HN 0.703 nan 8.310 nan 0.000 0.500 40 L N 2.574 123.970 121.223 0.288 0.000 2.262 40 L HA 0.499 4.839 4.340 -0.000 0.000 0.197 40 L C 0.865 177.921 176.870 0.310 0.000 1.073 40 L CA 0.402 55.417 54.840 0.293 0.000 0.800 40 L CB -0.186 42.083 42.059 0.350 0.000 0.987 40 L HN 0.801 nan 8.230 nan 0.000 0.470 41 A N -0.782 122.272 122.820 0.390 0.000 2.488 41 A HA 0.510 4.830 4.320 -0.000 0.000 0.298 41 A C -1.790 176.003 177.584 0.348 0.000 1.044 41 A CA -0.345 51.916 52.037 0.373 0.000 0.693 41 A CB 1.280 20.560 19.000 0.467 0.000 1.272 41 A HN 0.025 nan 8.150 nan 0.000 0.402 42 F N 2.705 122.731 119.950 0.126 0.000 2.436 42 F HA 0.791 5.318 4.527 -0.000 0.000 0.340 42 F C -0.629 175.198 175.800 0.046 0.000 1.113 42 F CA -1.149 56.891 58.000 0.068 0.000 1.022 42 F CB 1.017 40.036 39.000 0.031 0.000 1.128 42 F HN 0.420 nan 8.300 nan 0.000 0.466 43 I N 7.000 127.173 120.570 -0.663 0.000 2.468 43 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 43 I C -1.185 174.518 176.117 -0.690 0.000 1.039 43 I CA -1.064 59.883 61.300 -0.588 0.000 1.074 43 I CB 1.893 39.560 38.000 -0.555 0.000 1.228 43 I HN 0.191 nan 8.210 nan 0.000 0.436 44 V N 7.744 127.381 119.914 -0.463 0.000 2.334 44 V HA 0.270 4.390 4.120 -0.000 0.000 0.267 44 V C -2.214 173.627 176.094 -0.422 0.000 1.040 44 V CA -1.693 60.418 62.300 -0.315 0.000 0.866 44 V CB 0.453 32.241 31.823 -0.059 0.000 1.019 44 V HN 0.525 nan 8.190 nan 0.000 0.468 45 P HA 0.411 nan 4.420 nan 0.000 0.275 45 P C -0.783 176.270 177.300 -0.412 0.000 1.228 45 P CA -0.092 62.763 63.100 -0.408 0.000 0.786 45 P CB 0.512 32.008 31.700 -0.340 0.000 0.927 46 H N -0.564 118.526 119.070 0.033 0.000 2.806 46 H HA 0.156 4.712 4.556 -0.000 0.000 0.367 46 H C 0.725 176.089 175.328 0.061 0.000 1.136 46 H CA -0.592 55.474 56.048 0.030 0.000 1.178 46 H CB 1.695 31.471 29.762 0.023 0.000 1.718 46 H HN 0.312 nan 8.280 nan 0.000 0.540 47 E N 0.369 120.674 120.200 0.174 0.000 2.001 47 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 47 E C 1.994 178.647 176.600 0.088 0.000 0.994 47 E CA 1.703 58.165 56.400 0.103 0.000 0.815 47 E CB -1.008 28.729 29.700 0.061 0.000 0.770 47 E HN 0.548 nan 8.360 nan 0.000 0.453 48 T N -0.092 114.504 114.554 0.071 0.000 2.737 48 T HA -0.057 4.292 4.350 -0.000 0.000 0.265 48 T C 0.779 175.492 174.700 0.022 0.000 1.038 48 T CA 0.989 63.107 62.100 0.030 0.000 1.144 48 T CB -0.135 68.734 68.868 0.002 0.000 0.866 48 T HN 0.012 nan 8.240 nan 0.000 0.434 49 K N 1.268 121.675 120.400 0.012 0.000 2.127 49 K HA 0.481 4.801 4.320 -0.000 0.000 0.240 49 K C 0.334 176.976 176.600 0.069 0.000 1.024 49 K CA -0.668 55.612 56.287 -0.011 0.000 0.918 49 K CB 0.923 33.332 32.500 -0.151 0.000 1.108 49 K HN 0.119 nan 8.250 nan 0.000 0.485 50 S N 2.063 117.798 115.700 0.058 0.000 2.580 50 S HA 0.126 4.596 4.470 -0.000 0.000 0.266 50 S C -2.116 172.579 174.600 0.158 0.000 1.354 50 S CA -0.860 57.400 58.200 0.099 0.000 1.008 50 S CB 0.251 63.491 63.200 0.066 0.000 0.898 50 S HN 0.437 nan 8.310 nan 0.000 0.555 51 P HA 0.318 nan 4.420 nan 0.000 0.284 51 P C -1.142 176.207 177.300 0.081 0.000 1.258 51 P CA -0.623 62.570 63.100 0.155 0.000 0.824 51 P CB 0.569 32.311 31.700 0.071 0.000 1.038 52 E N 1.434 121.678 120.200 0.074 0.000 2.180 52 E HA 0.306 4.656 4.350 -0.000 0.000 0.283 52 E C -0.288 176.230 176.600 -0.136 0.000 1.061 52 E CA -0.198 56.191 56.400 -0.018 0.000 0.861 52 E CB 0.280 30.038 29.700 0.097 0.000 1.056 52 E HN 0.375 nan 8.360 nan 0.000 0.407 53 I N 3.947 124.393 120.570 -0.208 0.000 2.378 53 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 53 I C -0.243 175.731 176.117 -0.239 0.000 0.992 53 I CA -0.696 60.493 61.300 -0.186 0.000 1.154 53 I CB 1.016 38.953 38.000 -0.104 0.000 1.315 53 I HN 0.419 nan 8.210 nan 0.000 0.448 54 H N 5.856 124.984 119.070 0.096 0.000 2.587 54 H HA 0.325 4.881 4.556 -0.000 0.000 0.325 54 H C -0.743 174.683 175.328 0.163 0.000 1.012 54 H CA -0.569 55.569 56.048 0.150 0.000 1.213 54 H CB 2.344 32.238 29.762 0.221 0.000 1.431 54 H HN 0.209 nan 8.280 nan 0.000 0.492 55 V N 3.956 124.010 119.914 0.232 0.000 2.408 55 V HA 0.003 4.123 4.120 -0.000 0.000 0.267 55 V C 1.439 177.643 176.094 0.184 0.000 1.047 55 V CA 0.097 62.525 62.300 0.213 0.000 0.937 55 V CB 1.181 33.104 31.823 0.167 0.000 0.999 55 V HN 0.902 nan 8.190 nan 0.000 0.472 56 T N 0.624 115.287 114.554 0.182 0.000 3.040 56 T HA 0.121 4.470 4.350 -0.000 0.000 0.250 56 T C 0.608 175.374 174.700 0.110 0.000 1.058 56 T CA 0.051 62.230 62.100 0.131 0.000 0.988 56 T CB -0.233 68.708 68.868 0.121 0.000 0.993 56 T HN 0.477 nan 8.240 nan 0.000 0.519 57 N N 2.164 120.938 118.700 0.123 0.000 2.776 57 N HA 0.367 5.106 4.740 -0.000 0.000 0.245 57 N C -1.979 173.578 175.510 0.078 0.000 1.121 57 N CA -2.076 51.036 53.050 0.103 0.000 0.852 57 N CB 1.502 40.065 38.487 0.126 0.000 1.142 57 N HN -0.128 nan 8.380 nan 0.000 0.514 58 P HA -0.323 nan 4.420 nan 0.000 0.212 58 P C 1.095 178.416 177.300 0.035 0.000 1.128 58 P CA 1.368 64.497 63.100 0.048 0.000 0.961 58 P CB 0.246 31.971 31.700 0.041 0.000 0.782 59 K N -0.154 120.265 120.400 0.031 0.000 1.974 59 K HA -0.248 4.072 4.320 -0.000 0.000 0.229 59 K C 2.435 179.033 176.600 -0.002 0.000 1.038 59 K CA 2.216 58.513 56.287 0.017 0.000 1.034 59 K CB -1.330 31.184 32.500 0.024 0.000 0.742 59 K HN -0.017 nan 8.250 nan 0.000 0.446 60 Q N -0.853 118.938 119.800 -0.015 0.000 2.103 60 Q HA -0.235 4.105 4.340 -0.000 0.000 0.213 60 Q C 1.976 177.945 176.000 -0.052 0.000 1.008 60 Q CA 2.433 58.201 55.803 -0.059 0.000 0.879 60 Q CB -0.880 27.796 28.738 -0.104 0.000 0.946 60 Q HN 0.643 nan 8.270 nan 0.000 0.413 61 G N 0.573 109.363 108.800 -0.016 0.000 2.606 61 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.223 61 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.223 61 G C 1.172 176.059 174.900 -0.021 0.000 1.106 61 G CA 1.291 46.389 45.100 -0.002 0.000 0.745 61 G HN 0.345 nan 8.290 nan 0.000 0.597 62 K N -0.080 120.307 120.400 -0.022 0.000 2.074 62 K HA -0.097 4.222 4.320 -0.000 0.000 0.209 62 K C 1.958 178.526 176.600 -0.053 0.000 1.048 62 K CA 1.167 57.437 56.287 -0.027 0.000 0.926 62 K CB -0.111 32.375 32.500 -0.023 0.000 0.713 62 K HN 0.272 nan 8.250 nan 0.000 0.444 63 R N 0.396 120.850 120.500 -0.078 0.000 2.586 63 R HA 0.245 4.584 4.340 -0.000 0.000 0.306 63 R C -0.299 175.905 176.300 -0.161 0.000 1.079 63 R CA -0.176 55.861 56.100 -0.106 0.000 1.083 63 R CB 0.237 30.475 30.300 -0.103 0.000 1.306 63 R HN 0.036 nan 8.270 nan 0.000 0.567 64 L N 0.999 122.120 121.223 -0.169 0.000 2.341 64 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 64 L C -0.956 175.723 176.870 -0.318 0.000 1.005 64 L CA -0.592 54.079 54.840 -0.282 0.000 0.818 64 L CB 1.245 43.167 42.059 -0.228 0.000 1.259 64 L HN 0.158 nan 8.230 nan 0.000 0.418 65 N N 3.137 121.538 118.700 -0.499 0.000 2.831 65 N HA 0.571 5.311 4.740 -0.000 0.000 0.276 65 N C -1.679 173.367 175.510 -0.774 0.000 1.416 65 N CA -0.389 52.411 53.050 -0.418 0.000 0.799 65 N CB 1.971 40.335 38.487 -0.205 0.000 1.554 65 N HN 0.228 nan 8.380 nan 0.000 0.541 66 F N -0.049 119.856 119.950 -0.074 0.000 2.578 66 F HA 0.345 4.871 4.527 -0.000 0.000 0.311 66 F C 1.025 176.807 175.800 -0.030 0.000 1.094 66 F CA -0.655 57.314 58.000 -0.052 0.000 0.923 66 F CB 1.675 40.705 39.000 0.051 0.000 1.230 66 F HN 0.363 nan 8.300 nan 0.000 0.450 67 T N -1.726 112.907 114.554 0.132 0.000 2.732 67 T HA 0.136 4.486 4.350 -0.000 0.000 0.287 67 T C 0.938 175.629 174.700 -0.014 0.000 0.993 67 T CA -0.347 61.772 62.100 0.032 0.000 0.966 67 T CB 0.775 69.637 68.868 -0.009 0.000 1.047 67 T HN 0.573 nan 8.240 nan 0.000 0.527 68 Q N 0.288 120.044 119.800 -0.074 0.000 2.297 68 Q HA -0.077 4.263 4.340 -0.000 0.000 0.208 68 Q C 2.081 177.843 176.000 -0.397 0.000 0.981 68 Q CA 1.861 57.569 55.803 -0.158 0.000 0.876 68 Q CB -0.523 28.159 28.738 -0.094 0.000 0.921 68 Q HN 0.855 nan 8.270 nan 0.000 0.446 69 S N -2.075 113.437 115.700 -0.314 0.000 2.539 69 S HA 0.070 4.540 4.470 -0.000 0.000 0.221 69 S C -0.444 174.013 174.600 -0.239 0.000 0.987 69 S CA -0.159 57.832 58.200 -0.348 0.000 0.929 69 S CB -0.028 63.142 63.200 -0.049 0.000 0.832 69 S HN 0.371 nan 8.310 nan 0.000 0.492 70 Y N 0.012 120.435 120.300 0.205 0.000 4.569 70 Y HA -0.195 4.355 4.550 -0.000 0.000 0.237 70 Y C 0.500 176.677 175.900 0.462 0.000 1.090 70 Y CA -0.026 58.254 58.100 0.300 0.000 2.052 70 Y CB -2.941 35.658 38.460 0.232 0.000 1.621 70 Y HN 0.282 nan 8.280 nan 0.000 0.682 71 S N 0.816 116.725 115.700 0.349 0.000 2.562 71 S HA 0.381 4.851 4.470 -0.000 0.000 0.281 71 S C 0.345 174.903 174.600 -0.069 0.000 1.333 71 S CA -0.638 57.686 58.200 0.207 0.000 1.052 71 S CB 0.866 64.097 63.200 0.052 0.000 0.884 71 S HN 0.286 nan 8.310 nan 0.000 0.506 72 L N 3.540 124.412 121.223 -0.585 0.000 2.367 72 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 72 L C -0.125 176.336 176.870 -0.682 0.000 1.129 72 L CA 0.741 54.980 54.840 -1.001 0.000 0.839 72 L CB 0.354 41.515 42.059 -1.497 0.000 1.133 72 L HN 0.624 nan 8.230 nan 0.000 0.453 73 Q N 4.495 123.881 119.800 -0.691 0.000 2.327 73 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 73 Q C -1.576 174.145 176.000 -0.465 0.000 1.022 73 Q CA -0.702 54.817 55.803 -0.473 0.000 0.773 73 Q CB 2.276 30.802 28.738 -0.353 0.000 1.251 73 Q HN 0.464 nan 8.270 nan 0.000 0.457 74 L N 2.460 123.451 121.223 -0.387 0.000 2.356 74 L HA 0.558 4.898 4.340 -0.000 0.000 0.277 74 L C -0.618 176.111 176.870 -0.236 0.000 0.996 74 L CA -0.045 54.598 54.840 -0.328 0.000 0.822 74 L CB 1.864 43.704 42.059 -0.365 0.000 1.256 74 L HN 0.678 nan 8.230 nan 0.000 0.413 75 S N 3.336 118.922 115.700 -0.190 0.000 2.704 75 S HA 0.467 4.937 4.470 -0.000 0.000 0.305 75 S C 0.193 174.726 174.600 -0.113 0.000 1.107 75 S CA -0.523 57.592 58.200 -0.141 0.000 0.993 75 S CB 1.181 64.307 63.200 -0.124 0.000 1.110 75 S HN 0.787 nan 8.310 nan 0.000 0.534 76 N N 0.444 119.090 118.700 -0.089 0.000 2.669 76 N HA -0.146 4.594 4.740 -0.000 0.000 0.266 76 N C -0.941 174.527 175.510 -0.070 0.000 1.024 76 N CA 0.154 53.162 53.050 -0.069 0.000 0.766 76 N CB -0.993 37.459 38.487 -0.059 0.000 0.898 76 N HN 0.675 nan 8.380 nan 0.000 0.548 77 L N 1.494 122.672 121.223 -0.075 0.000 2.490 77 L HA 0.074 4.413 4.340 -0.000 0.000 0.274 77 L C 0.986 177.829 176.870 -0.044 0.000 1.201 77 L CA 0.665 55.462 54.840 -0.071 0.000 0.869 77 L CB 0.428 42.442 42.059 -0.076 0.000 1.123 77 L HN 0.171 nan 8.230 nan 0.000 0.484 78 K N 2.143 122.523 120.400 -0.034 0.000 2.238 78 K HA 0.328 4.647 4.320 -0.000 0.000 0.239 78 K C 0.573 177.178 176.600 0.008 0.000 0.987 78 K CA -1.076 55.204 56.287 -0.012 0.000 0.857 78 K CB 1.562 34.057 32.500 -0.009 0.000 1.154 78 K HN 0.327 nan 8.250 nan 0.000 0.439 79 M N 1.789 121.401 119.600 0.019 0.000 2.082 79 M HA -0.168 4.312 4.480 -0.000 0.000 0.258 79 M C 1.429 177.766 176.300 0.063 0.000 1.069 79 M CA 1.718 57.040 55.300 0.037 0.000 1.102 79 M CB -0.451 32.169 32.600 0.033 0.000 1.336 79 M HN 0.616 nan 8.290 nan 0.000 0.404 80 E N -1.281 118.955 120.200 0.061 0.000 2.520 80 E HA -0.145 4.205 4.350 -0.000 0.000 0.201 80 E C 0.414 177.089 176.600 0.125 0.000 1.122 80 E CA 0.669 57.126 56.400 0.095 0.000 0.896 80 E CB -0.648 29.098 29.700 0.077 0.000 0.891 80 E HN 0.456 nan 8.360 nan 0.000 0.533 81 D N 1.168 121.624 120.400 0.093 0.000 2.346 81 D HA 0.008 4.648 4.640 -0.000 0.000 0.206 81 D C 0.019 176.470 176.300 0.252 0.000 1.001 81 D CA 0.387 54.436 54.000 0.082 0.000 0.871 81 D CB 0.209 41.013 40.800 0.005 0.000 0.943 81 D HN 0.063 nan 8.370 nan 0.000 0.518 82 T N 0.426 115.123 114.554 0.239 0.000 2.940 82 T HA 0.469 4.818 4.350 -0.000 0.000 0.309 82 T C 0.644 175.576 174.700 0.386 0.000 1.056 82 T CA 0.512 62.775 62.100 0.272 0.000 1.137 82 T CB 1.257 70.222 68.868 0.162 0.000 0.976 82 T HN 0.271 nan 8.240 nan 0.000 0.547 83 G N 1.048 110.082 108.800 0.389 0.000 2.352 83 G HA2 0.327 4.287 3.960 -0.000 0.000 0.283 83 G HA3 0.327 4.287 3.960 -0.000 0.000 0.283 83 G C -0.879 174.190 174.900 0.282 0.000 1.308 83 G CA -0.383 44.868 45.100 0.252 0.000 0.892 83 G HN 0.798 nan 8.290 nan 0.000 0.504 84 S N -0.388 115.336 115.700 0.041 0.000 2.422 84 S HA 0.724 5.194 4.470 -0.000 0.000 0.298 84 S C -0.948 173.731 174.600 0.132 0.000 1.118 84 S CA -0.520 57.759 58.200 0.132 0.000 1.083 84 S CB 0.092 63.306 63.200 0.023 0.000 0.971 84 S HN 0.540 nan 8.310 nan 0.000 0.478 85 Y N 3.382 123.909 120.300 0.379 0.000 2.361 85 Y HA 0.645 5.194 4.550 -0.001 0.000 0.332 85 Y C 0.798 176.982 175.900 0.474 0.000 1.101 85 Y CA -0.807 57.592 58.100 0.497 0.000 1.137 85 Y CB 1.440 40.211 38.460 0.517 0.000 1.207 85 Y HN 0.571 nan 8.280 nan 0.000 0.463 86 R N 1.257 122.073 120.500 0.527 0.000 2.548 86 R HA 0.740 5.080 4.340 -0.000 0.000 0.280 86 R C -1.475 174.809 176.300 -0.027 0.000 1.061 86 R CA -0.888 55.349 56.100 0.228 0.000 0.915 86 R CB 1.849 32.208 30.300 0.098 0.000 1.210 86 R HN 0.755 nan 8.270 nan 0.000 0.442 87 A N 2.765 125.389 122.820 -0.326 0.000 2.249 87 A HA 0.268 4.588 4.320 -0.000 0.000 0.314 87 A C -0.655 176.698 177.584 -0.385 0.000 1.290 87 A CA -0.415 51.151 52.037 -0.786 0.000 0.893 87 A CB 0.973 19.277 19.000 -1.161 0.000 1.165 87 A HN 0.690 nan 8.150 nan 0.000 0.530 88 Q N 3.556 123.181 119.800 -0.292 0.000 2.430 88 Q HA 0.467 4.807 4.340 -0.000 0.000 0.245 88 Q C -1.343 174.598 176.000 -0.098 0.000 1.021 88 Q CA -0.298 55.425 55.803 -0.133 0.000 0.867 88 Q CB 0.318 29.025 28.738 -0.052 0.000 1.210 88 Q HN 0.719 nan 8.270 nan 0.000 0.487 89 I N 3.433 123.960 120.570 -0.072 0.000 2.311 89 I HA 0.076 4.246 4.170 -0.000 0.000 0.297 89 I C -0.190 175.948 176.117 0.034 0.000 1.131 89 I CA -0.033 61.263 61.300 -0.007 0.000 1.289 89 I CB 0.918 38.946 38.000 0.048 0.000 1.446 89 I HN 0.522 nan 8.210 nan 0.000 0.524 90 S N 4.614 120.355 115.700 0.067 0.000 2.416 90 S HA 0.175 4.644 4.470 -0.000 0.000 0.302 90 S C 0.458 175.090 174.600 0.053 0.000 1.120 90 S CA -0.361 57.906 58.200 0.111 0.000 1.067 90 S CB 0.754 64.115 63.200 0.269 0.000 1.057 90 S HN 0.637 nan 8.310 nan 0.000 0.518 91 T N 1.661 116.232 114.554 0.029 0.000 3.057 91 T HA 0.280 4.630 4.350 -0.000 0.000 0.312 91 T C 1.300 175.994 174.700 -0.010 0.000 1.227 91 T CA -0.404 61.689 62.100 -0.013 0.000 0.929 91 T CB 0.347 69.214 68.868 -0.002 0.000 1.986 91 T HN 0.521 nan 8.240 nan 0.000 0.579 92 K N -0.026 120.363 120.400 -0.019 0.000 2.358 92 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 92 K C 0.985 177.589 176.600 0.006 0.000 1.025 92 K CA 0.679 56.960 56.287 -0.010 0.000 1.104 92 K CB 0.218 32.702 32.500 -0.026 0.000 0.855 92 K HN 0.700 nan 8.250 nan 0.000 0.531 93 T N -3.309 111.250 114.554 0.008 0.000 3.186 93 T HA 0.118 4.467 4.350 -0.000 0.000 0.292 93 T C 0.089 174.797 174.700 0.013 0.000 0.915 93 T CA -0.148 61.958 62.100 0.010 0.000 0.902 93 T CB 0.287 69.157 68.868 0.004 0.000 1.192 93 T HN 0.066 nan 8.240 nan 0.000 0.563 94 S N 0.136 115.846 115.700 0.017 0.000 2.625 94 S HA 0.824 5.294 4.470 -0.000 0.000 0.271 94 S C -1.511 173.105 174.600 0.026 0.000 1.161 94 S CA -0.494 57.717 58.200 0.018 0.000 0.820 94 S CB 1.562 64.771 63.200 0.015 0.000 1.137 94 S HN 1.146 nan 8.310 nan 0.000 0.470 95 A N 1.308 124.141 122.820 0.022 0.000 3.007 95 A HA 0.637 4.957 4.320 -0.000 0.000 0.314 95 A C -0.658 176.929 177.584 0.005 0.000 1.153 95 A CA -0.652 51.398 52.037 0.023 0.000 0.780 95 A CB 0.141 19.159 19.000 0.030 0.000 1.258 95 A HN 0.648 nan 8.150 nan 0.000 0.460 96 K N 0.648 121.049 120.400 0.002 0.000 2.185 96 K HA 0.677 4.997 4.320 -0.000 0.000 0.271 96 K C -0.646 175.927 176.600 -0.045 0.000 1.013 96 K CA -0.041 56.237 56.287 -0.014 0.000 0.943 96 K CB 1.129 33.627 32.500 -0.002 0.000 0.998 96 K HN 0.611 nan 8.250 nan 0.000 0.468 97 L N 1.479 122.667 121.223 -0.058 0.000 2.322 97 L HA 0.346 4.685 4.340 -0.000 0.000 0.281 97 L C -0.466 176.332 176.870 -0.120 0.000 1.014 97 L CA -0.646 54.141 54.840 -0.088 0.000 0.815 97 L CB 2.073 44.093 42.059 -0.064 0.000 1.247 97 L HN 0.567 nan 8.230 nan 0.000 0.421 98 S N 1.160 116.757 115.700 -0.172 0.000 2.462 98 S HA 0.497 4.967 4.470 -0.000 0.000 0.294 98 S C -0.391 174.034 174.600 -0.291 0.000 1.144 98 S CA -0.499 57.549 58.200 -0.253 0.000 1.088 98 S CB 1.530 64.576 63.200 -0.257 0.000 1.009 98 S HN 0.566 nan 8.310 nan 0.000 0.484 99 S N 2.444 117.928 115.700 -0.360 0.000 2.482 99 S HA 0.677 5.147 4.470 -0.000 0.000 0.303 99 S C -1.375 172.991 174.600 -0.391 0.000 1.091 99 S CA -0.573 57.492 58.200 -0.224 0.000 1.057 99 S CB 0.604 63.754 63.200 -0.083 0.000 1.031 99 S HN 0.604 nan 8.310 nan 0.000 0.485 100 Y N 0.154 120.566 120.300 0.187 0.000 2.499 100 Y HA 0.487 5.036 4.550 -0.001 0.000 0.347 100 Y C 0.329 176.358 175.900 0.214 0.000 0.987 100 Y CA -0.996 57.216 58.100 0.187 0.000 1.044 100 Y CB 1.721 40.310 38.460 0.215 0.000 1.245 100 Y HN 0.407 nan 8.280 nan 0.000 0.461 101 T N 3.904 118.646 114.554 0.313 0.000 2.821 101 T HA 0.328 4.678 4.350 -0.000 0.000 0.307 101 T C -0.936 173.910 174.700 0.242 0.000 1.034 101 T CA -0.465 61.791 62.100 0.260 0.000 0.953 101 T CB 0.354 69.317 68.868 0.159 0.000 0.968 101 T HN 0.352 nan 8.240 nan 0.000 0.462 102 L N 4.110 125.517 121.223 0.307 0.000 2.290 102 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 102 L C 0.233 177.201 176.870 0.163 0.000 1.078 102 L CA 0.023 54.975 54.840 0.187 0.000 0.815 102 L CB 0.320 42.469 42.059 0.151 0.000 1.162 102 L HN 0.481 nan 8.230 nan 0.000 0.435 103 R N 5.234 125.788 120.500 0.090 0.000 2.711 103 R HA 0.627 4.967 4.340 -0.000 0.000 0.284 103 R C -1.454 174.870 176.300 0.040 0.000 0.968 103 R CA -0.866 55.277 56.100 0.073 0.000 0.924 103 R CB 1.452 31.787 30.300 0.058 0.000 1.162 103 R HN 0.562 nan 8.270 nan 0.000 0.465 104 I N 5.787 126.381 120.570 0.040 0.000 2.410 104 I HA 0.342 4.512 4.170 -0.000 0.000 0.286 104 I C -1.055 175.070 176.117 0.014 0.000 1.009 104 I CA -0.867 60.444 61.300 0.018 0.000 1.111 104 I CB 1.239 39.252 38.000 0.021 0.000 1.262 104 I HN 0.392 nan 8.210 nan 0.000 0.443 105 L N 5.326 126.549 121.223 0.001 0.000 2.401 105 L HA 0.629 4.968 4.340 -0.000 0.000 0.266 105 L C 0.204 177.069 176.870 -0.008 0.000 0.991 105 L CA -0.773 54.067 54.840 -0.001 0.000 0.818 105 L CB 1.253 43.310 42.059 -0.003 0.000 1.321 105 L HN 0.365 nan 8.230 nan 0.000 0.413 106 R N 0.584 121.080 120.500 -0.006 0.000 2.643 106 R HA 0.232 4.572 4.340 -0.000 0.000 0.270 106 R C -0.173 176.118 176.300 -0.016 0.000 1.061 106 R CA -0.327 55.768 56.100 -0.009 0.000 1.107 106 R CB 0.510 30.808 30.300 -0.003 0.000 0.999 106 R HN 0.645 nan 8.270 nan 0.000 0.460 107 Q N 2.237 122.026 119.800 -0.019 0.000 2.304 107 Q HA 0.117 4.457 4.340 -0.000 0.000 0.260 107 Q C -0.473 175.512 176.000 -0.024 0.000 0.965 107 Q CA -0.190 55.599 55.803 -0.024 0.000 0.898 107 Q CB 0.695 29.418 28.738 -0.024 0.000 1.196 107 Q HN 0.433 nan 8.270 nan 0.000 0.402 108 L N 5.036 126.238 121.223 -0.035 0.000 2.525 108 L HA 0.090 4.430 4.340 -0.000 0.000 0.278 108 L C 0.390 177.246 176.870 -0.023 0.000 1.218 108 L CA 0.742 55.559 54.840 -0.038 0.000 0.878 108 L CB -0.071 41.944 42.059 -0.072 0.000 1.127 108 L HN 0.764 nan 8.230 nan 0.000 0.492 109 R N 1.726 122.222 120.500 -0.007 0.000 2.817 109 R HA 0.393 4.733 4.340 -0.000 0.000 0.268 109 R C -0.210 176.105 176.300 0.026 0.000 1.027 109 R CA -1.045 55.058 56.100 0.006 0.000 0.928 109 R CB 0.647 30.950 30.300 0.006 0.000 1.228 109 R HN 0.447 nan 8.270 nan 0.000 0.469 110 N N 0.229 118.952 118.700 0.038 0.000 2.714 110 N HA -0.190 4.549 4.740 -0.000 0.000 0.253 110 N C -0.826 174.734 175.510 0.082 0.000 1.024 110 N CA 0.454 53.539 53.050 0.060 0.000 0.726 110 N CB -0.730 37.786 38.487 0.049 0.000 0.908 110 N HN 0.696 nan 8.380 nan 0.000 0.542 111 I N 0.255 120.885 120.570 0.101 0.000 2.648 111 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 111 I C 0.593 176.807 176.117 0.162 0.000 1.153 111 I CA 0.289 61.667 61.300 0.129 0.000 1.426 111 I CB 0.458 38.534 38.000 0.126 0.000 1.381 111 I HN 0.446 nan 8.210 nan 0.000 0.571 112 Q N 4.660 124.486 119.800 0.044 0.000 2.456 112 Q HA 0.648 4.988 4.340 -0.000 0.000 0.284 112 Q C -1.877 173.967 176.000 -0.260 0.000 1.061 112 Q CA -0.607 55.106 55.803 -0.150 0.000 0.799 112 Q CB 2.511 31.213 28.738 -0.060 0.000 1.445 112 Q HN 0.466 nan 8.270 nan 0.000 0.411 113 V N 1.675 121.296 119.914 -0.488 0.000 2.623 113 V HA 0.698 4.817 4.120 -0.000 0.000 0.304 113 V C -0.776 175.208 176.094 -0.183 0.000 1.054 113 V CA -0.476 61.673 62.300 -0.251 0.000 0.882 113 V CB 1.885 33.541 31.823 -0.279 0.000 1.002 113 V HN 0.930 nan 8.190 nan 0.000 0.424 114 T N 1.267 115.783 114.554 -0.064 0.000 2.908 114 T HA 0.597 4.947 4.350 -0.000 0.000 0.290 114 T C -0.692 173.901 174.700 -0.177 0.000 1.034 114 T CA -0.742 61.277 62.100 -0.135 0.000 1.010 114 T CB 2.211 71.001 68.868 -0.131 0.000 1.068 114 T HN 0.653 nan 8.240 nan 0.000 0.481 115 N N -0.084 118.416 118.700 -0.334 0.000 2.381 115 N HA 0.284 5.024 4.740 -0.000 0.000 0.294 115 N C -1.158 174.008 175.510 -0.574 0.000 1.216 115 N CA -0.704 52.168 53.050 -0.298 0.000 0.803 115 N CB 1.618 40.026 38.487 -0.131 0.000 1.372 115 N HN 0.822 nan 8.380 nan 0.000 0.500 116 H N 1.096 120.166 119.070 0.000 0.000 2.511 116 H HA 0.266 4.822 4.556 -0.001 0.000 0.228 116 H C -0.405 174.947 175.328 0.039 0.000 1.424 116 H CA -0.349 55.703 56.048 0.005 0.000 1.321 116 H CB 0.295 30.043 29.762 -0.023 0.000 1.720 116 H HN 0.617 nan 8.280 nan 0.000 0.512 122 N N 1.691 120.417 118.700 0.043 0.000 2.737 122 N HA 0.150 4.890 4.740 -0.000 0.000 0.292 122 N C 1.408 176.938 175.510 0.034 0.000 1.367 122 N CA -0.186 52.884 53.050 0.033 0.000 0.818 122 N CB -0.361 38.139 38.487 0.021 0.000 1.109 122 N HN 0.709 nan 8.380 nan 0.000 0.466 123 M N -0.333 119.276 119.600 0.016 0.000 2.082 123 M HA -0.074 4.406 4.480 -0.000 0.000 0.258 123 M C 0.614 176.910 176.300 -0.007 0.000 1.069 123 M CA 1.750 57.050 55.300 0.001 0.000 1.102 123 M CB -1.667 30.925 32.600 -0.014 0.000 1.336 123 M HN 0.439 nan 8.290 nan 0.000 0.404 124 T N 1.640 116.194 114.554 -0.000 0.000 2.771 124 T HA 0.361 4.710 4.350 -0.000 0.000 0.291 124 T C -0.621 174.111 174.700 0.054 0.000 0.954 124 T CA -0.601 61.502 62.100 0.005 0.000 1.045 124 T CB 0.563 69.427 68.868 -0.007 0.000 0.917 124 T HN 0.488 nan 8.240 nan 0.000 0.484 125 c N 5.512 124.181 118.600 0.115 0.000 2.319 125 c HA 0.623 5.192 4.570 -0.000 0.000 0.335 125 c C -0.025 174.132 174.090 0.113 0.000 1.274 125 c CA -0.590 55.833 56.329 0.156 0.000 1.806 125 c CB -0.103 42.586 42.510 0.299 0.000 2.329 125 c HN 1.014 nan 8.230 nan 0.000 0.524 126 E N 4.966 125.189 120.200 0.039 0.000 2.185 126 E HA 0.561 4.910 4.350 -0.000 0.000 0.261 126 E C -1.437 175.085 176.600 -0.130 0.000 0.879 126 E CA -0.482 55.883 56.400 -0.059 0.000 0.756 126 E CB 0.862 30.521 29.700 -0.069 0.000 1.152 126 E HN 0.714 nan 8.360 nan 0.000 0.416 127 L N 3.248 124.329 121.223 -0.237 0.000 2.322 127 L HA 0.450 4.789 4.340 -0.000 0.000 0.279 127 L C -0.563 176.036 176.870 -0.452 0.000 1.036 127 L CA -0.731 53.957 54.840 -0.254 0.000 0.807 127 L CB 1.149 43.059 42.059 -0.248 0.000 1.226 127 L HN 0.471 nan 8.230 nan 0.000 0.433 128 H N 3.025 122.029 119.070 -0.109 0.000 2.638 128 H HA 0.639 5.195 4.556 -0.000 0.000 0.303 128 H C -0.889 174.407 175.328 -0.054 0.000 1.034 128 H CA -0.250 55.732 56.048 -0.109 0.000 1.225 128 H CB 0.914 30.638 29.762 -0.064 0.000 1.394 128 H HN 0.421 nan 8.280 nan 0.000 0.477 129 L N 2.707 123.824 121.223 -0.177 0.000 2.329 129 L HA 0.513 4.853 4.340 -0.000 0.000 0.279 129 L C 0.231 177.046 176.870 -0.092 0.000 1.014 129 L CA -0.683 54.023 54.840 -0.224 0.000 0.814 129 L CB 1.946 43.561 42.059 -0.740 0.000 1.257 129 L HN 0.559 nan 8.230 nan 0.000 0.424 130 T N 1.105 115.737 114.554 0.130 0.000 2.848 130 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 130 T C -0.933 173.928 174.700 0.269 0.000 0.995 130 T CA -0.505 61.705 62.100 0.182 0.000 0.970 130 T CB 1.452 70.370 68.868 0.083 0.000 0.976 130 T HN 0.643 nan 8.240 nan 0.000 0.441 131 c N 5.053 123.815 118.600 0.270 0.000 2.307 131 c HA 0.864 5.434 4.570 -0.000 0.000 0.340 131 c C 0.628 174.686 174.090 -0.053 0.000 1.275 131 c CA -0.095 56.309 56.329 0.124 0.000 1.811 131 c CB -0.594 41.955 42.510 0.066 0.000 2.372 131 c HN 1.078 nan 8.230 nan 0.000 0.531 132 S N 4.442 120.194 115.700 0.087 0.000 2.715 132 S HA 0.940 5.409 4.470 -0.000 0.000 0.307 132 S C -0.958 173.792 174.600 0.250 0.000 1.119 132 S CA -0.647 57.628 58.200 0.125 0.000 0.937 132 S CB 1.631 64.865 63.200 0.056 0.000 1.150 132 S HN 0.824 nan 8.310 nan 0.000 0.521 133 V N -0.077 119.977 119.914 0.234 0.000 3.258 133 V HA 0.549 4.668 4.120 -0.000 0.000 0.299 133 V C -1.536 174.621 176.094 0.106 0.000 1.376 133 V CA -0.787 61.609 62.300 0.161 0.000 1.063 133 V CB 2.366 34.276 31.823 0.145 0.000 1.103 133 V HN 1.051 nan 8.190 nan 0.000 0.451 134 E N 0.889 121.128 120.200 0.065 0.000 2.227 134 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 134 E C -1.228 175.392 176.600 0.033 0.000 0.907 134 E CA -0.481 55.948 56.400 0.048 0.000 0.786 134 E CB 1.459 31.181 29.700 0.038 0.000 1.191 134 E HN 0.728 nan 8.360 nan 0.000 0.411 135 D N -0.005 120.414 120.400 0.032 0.000 2.947 135 D HA -0.162 4.477 4.640 -0.000 0.000 0.224 135 D C -0.284 176.029 176.300 0.023 0.000 1.132 135 D CA 1.032 55.045 54.000 0.022 0.000 0.801 135 D CB -1.516 39.291 40.800 0.011 0.000 1.097 135 D HN 0.518 nan 8.370 nan 0.000 0.431 136 A N -0.297 122.548 122.820 0.041 0.000 2.366 136 A HA 0.460 4.779 4.320 -0.000 0.000 0.250 136 A C 0.563 178.172 177.584 0.042 0.000 1.099 136 A CA 0.436 52.502 52.037 0.048 0.000 0.794 136 A CB 0.744 19.806 19.000 0.103 0.000 1.056 136 A HN 0.089 nan 8.150 nan 0.000 0.499 137 D N -2.363 118.063 120.400 0.042 0.000 2.798 137 D HA 0.292 4.932 4.640 -0.000 0.000 0.308 137 D C 0.186 176.517 176.300 0.052 0.000 1.187 137 D CA -0.406 53.618 54.000 0.041 0.000 1.033 137 D CB 0.991 41.808 40.800 0.028 0.000 1.445 137 D HN 0.385 nan 8.370 nan 0.000 0.550 138 D N -0.725 119.702 120.400 0.045 0.000 2.264 138 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 138 D C 0.143 176.472 176.300 0.048 0.000 0.966 138 D CA 0.875 54.905 54.000 0.049 0.000 0.864 138 D CB 0.156 40.980 40.800 0.040 0.000 0.933 138 D HN 0.091 nan 8.370 nan 0.000 0.499 139 N N -0.123 118.599 118.700 0.036 0.000 2.376 139 N HA 0.079 4.819 4.740 -0.000 0.000 0.249 139 N C -0.557 174.957 175.510 0.007 0.000 1.140 139 N CA -0.113 52.952 53.050 0.025 0.000 0.870 139 N CB 0.879 39.377 38.487 0.020 0.000 1.124 139 N HN -0.011 nan 8.380 nan 0.000 0.505 140 V N 0.367 120.290 119.914 0.015 0.000 3.170 140 V HA 0.508 4.628 4.120 -0.000 0.000 0.309 140 V C 0.457 176.536 176.094 -0.024 0.000 1.071 140 V CA -0.428 61.846 62.300 -0.043 0.000 1.063 140 V CB 1.689 33.492 31.823 -0.033 0.000 1.123 140 V HN 0.384 nan 8.190 nan 0.000 0.464 141 S N 1.768 117.383 115.700 -0.142 0.000 2.592 141 S HA 0.653 5.123 4.470 -0.000 0.000 0.275 141 S C -1.305 173.188 174.600 -0.178 0.000 1.169 141 S CA -0.647 57.529 58.200 -0.039 0.000 0.958 141 S CB 0.793 63.987 63.200 -0.011 0.000 1.095 141 S HN 0.268 nan 8.310 nan 0.000 0.471 142 F N 2.604 122.547 119.950 -0.012 0.000 2.450 142 F HA 0.838 5.365 4.527 -0.001 0.000 0.328 142 F C 0.848 176.629 175.800 -0.032 0.000 1.068 142 F CA -0.568 57.402 58.000 -0.049 0.000 1.007 142 F CB 1.734 40.712 39.000 -0.038 0.000 1.251 142 F HN 0.909 nan 8.300 nan 0.000 0.492 143 R N 0.153 120.713 120.500 0.099 0.000 2.629 143 R HA 0.458 4.798 4.340 -0.000 0.000 0.266 143 R C -2.507 173.783 176.300 -0.017 0.000 1.051 143 R CA -0.933 55.229 56.100 0.103 0.000 0.895 143 R CB 0.978 31.331 30.300 0.087 0.000 1.246 143 R HN 0.636 nan 8.270 nan 0.000 0.459 144 W N 1.321 122.690 121.300 0.114 0.000 2.520 144 W HA 0.486 5.145 4.660 -0.000 0.000 0.323 144 W C -0.230 176.356 176.519 0.111 0.000 1.062 144 W CA -0.266 57.148 57.345 0.115 0.000 1.215 144 W CB 2.029 31.544 29.460 0.092 0.000 1.340 144 W HN 0.473 nan 8.180 nan 0.000 0.516 145 E N 1.596 121.998 120.200 0.337 0.000 2.314 145 E HA 0.740 5.089 4.350 -0.000 0.000 0.272 145 E C -1.188 175.555 176.600 0.237 0.000 0.884 145 E CA -1.046 55.493 56.400 0.231 0.000 0.753 145 E CB 2.260 32.037 29.700 0.127 0.000 1.213 145 E HN 0.399 nan 8.360 nan 0.000 0.432 146 A N 2.681 125.614 122.820 0.189 0.000 2.398 146 A HA 0.502 4.822 4.320 -0.000 0.000 0.301 146 A C -0.038 177.595 177.584 0.082 0.000 1.041 146 A CA -0.633 51.477 52.037 0.122 0.000 0.711 146 A CB 0.472 19.558 19.000 0.144 0.000 1.240 146 A HN 0.763 nan 8.150 nan 0.000 0.420 147 L N 1.264 122.514 121.223 0.045 0.000 3.742 147 L HA -0.329 4.010 4.340 -0.000 0.000 0.431 147 L C 1.374 178.271 176.870 0.045 0.000 1.220 147 L CA 0.813 55.676 54.840 0.038 0.000 0.863 147 L CB -1.823 40.260 42.059 0.039 0.000 1.751 147 L HN 2.043 nan 8.230 nan 0.000 0.922 148 G N -1.169 107.660 108.800 0.048 0.000 2.168 148 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 148 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 148 G C 0.238 175.172 174.900 0.056 0.000 0.997 148 G CA 0.648 45.775 45.100 0.046 0.000 0.708 148 G HN 0.545 nan 8.290 nan 0.000 0.520 149 N N 0.092 118.836 118.700 0.073 0.000 2.361 149 N HA 0.508 5.247 4.740 -0.000 0.000 0.302 149 N C -0.406 175.169 175.510 0.108 0.000 1.074 149 N CA -0.184 52.915 53.050 0.082 0.000 0.850 149 N CB 1.463 39.999 38.487 0.081 0.000 1.228 149 N HN 0.045 nan 8.380 nan 0.000 0.491 150 T N 2.596 117.211 114.554 0.101 0.000 2.747 150 T HA 0.183 4.533 4.350 -0.000 0.000 0.301 150 T C 1.499 176.278 174.700 0.131 0.000 0.952 150 T CA -0.354 61.820 62.100 0.123 0.000 0.983 150 T CB 0.480 69.409 68.868 0.101 0.000 0.930 150 T HN 0.172 nan 8.240 nan 0.000 0.494 151 L N 2.486 123.813 121.223 0.173 0.000 2.240 151 L HA 0.239 4.579 4.340 -0.000 0.000 0.211 151 L C 1.296 178.240 176.870 0.123 0.000 1.106 151 L CA 0.961 55.886 54.840 0.141 0.000 0.793 151 L CB -0.491 41.661 42.059 0.155 0.000 0.927 151 L HN 0.648 nan 8.230 nan 0.000 0.446 152 S N -2.576 113.236 115.700 0.186 0.000 2.558 152 S HA 0.353 4.822 4.470 -0.000 0.000 0.277 152 S C -0.041 174.690 174.600 0.219 0.000 1.143 152 S CA -0.430 57.879 58.200 0.182 0.000 0.865 152 S CB 1.144 64.453 63.200 0.181 0.000 1.102 152 S HN -0.059 nan 8.310 nan 0.000 0.454 153 S N 2.710 118.511 115.700 0.167 0.000 2.602 153 S HA 0.242 4.712 4.470 -0.000 0.000 0.240 153 S C 0.094 174.801 174.600 0.179 0.000 0.992 153 S CA -0.528 57.767 58.200 0.159 0.000 0.971 153 S CB 0.027 63.292 63.200 0.110 0.000 0.855 153 S HN 0.733 nan 8.310 nan 0.000 0.481 154 Q N 0.558 120.480 119.800 0.204 0.000 2.496 154 Q HA 0.448 4.788 4.340 -0.000 0.000 0.286 154 Q C -2.790 173.321 176.000 0.185 0.000 1.103 154 Q CA -2.022 53.879 55.803 0.164 0.000 0.813 154 Q CB 0.911 29.699 28.738 0.084 0.000 1.444 154 Q HN -0.094 nan 8.270 nan 0.000 0.443 155 P HA -0.107 nan 4.420 nan 0.000 0.225 155 P C -0.366 177.018 177.300 0.140 0.000 1.148 155 P CA 0.898 63.818 63.100 -0.300 0.000 0.779 155 P CB 0.253 31.496 31.700 -0.762 0.000 0.780 156 N N 0.586 119.340 118.700 0.089 0.000 2.400 156 N HA 0.289 5.029 4.740 -0.000 0.000 0.288 156 N C -0.853 174.595 175.510 -0.104 0.000 1.024 156 N CA -0.339 52.713 53.050 0.003 0.000 0.894 156 N CB 1.703 40.165 38.487 -0.042 0.000 1.173 156 N HN 0.003 nan 8.380 nan 0.000 0.487 157 L N 2.389 123.367 121.223 -0.407 0.000 2.409 157 L HA 0.471 4.810 4.340 -0.000 0.000 0.272 157 L C -0.594 175.979 176.870 -0.494 0.000 0.980 157 L CA -0.386 54.111 54.840 -0.571 0.000 0.826 157 L CB 1.753 43.089 42.059 -1.204 0.000 1.268 157 L HN 0.588 nan 8.230 nan 0.000 0.407 158 T N 3.063 117.400 114.554 -0.362 0.000 2.812 158 T HA 0.738 5.088 4.350 -0.000 0.000 0.282 158 T C -0.614 173.862 174.700 -0.373 0.000 0.990 158 T CA -0.505 61.340 62.100 -0.425 0.000 0.960 158 T CB 1.501 70.142 68.868 -0.378 0.000 0.948 158 T HN 0.610 nan 8.240 nan 0.000 0.438 159 V N 0.437 120.097 119.914 -0.423 0.000 3.049 159 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 159 V C -0.223 175.759 176.094 -0.188 0.000 1.148 159 V CA -0.980 61.148 62.300 -0.287 0.000 0.990 159 V CB 1.699 33.317 31.823 -0.342 0.000 1.039 159 V HN 0.916 nan 8.190 nan 0.000 0.430 160 S N 2.056 117.720 115.700 -0.060 0.000 2.562 160 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 160 S C -1.215 173.496 174.600 0.184 0.000 1.281 160 S CA -0.182 58.035 58.200 0.029 0.000 1.045 160 S CB 0.787 63.994 63.200 0.011 0.000 0.962 160 S HN 0.955 nan 8.310 nan 0.000 0.503 161 W N 3.514 124.817 121.300 0.005 0.000 2.756 161 W HA 0.377 5.038 4.660 0.001 0.000 0.333 161 W C -1.505 175.038 176.519 0.039 0.000 1.025 161 W CA -0.558 56.826 57.345 0.065 0.000 1.246 161 W CB 0.957 30.497 29.460 0.135 0.000 1.358 161 W HN 0.451 nan 8.180 nan 0.000 0.444 162 D N 7.322 127.416 120.400 -0.510 0.000 2.303 162 D HA 0.315 4.955 4.640 -0.000 0.000 0.236 162 D C -1.665 174.032 176.300 -1.004 0.000 1.068 162 D CA -2.222 51.437 54.000 -0.568 0.000 0.830 162 D CB 2.804 43.430 40.800 -0.290 0.000 1.109 162 D HN 0.099 nan 8.370 nan 0.000 0.496 163 P HA -0.103 nan 4.420 nan 0.000 0.221 163 P C 0.840 177.854 177.300 -0.475 0.000 1.145 163 P CA 0.961 63.480 63.100 -0.970 0.000 0.795 163 P CB 0.135 31.573 31.700 -0.437 0.000 0.775 164 R N -0.263 120.025 120.500 -0.354 0.000 2.472 164 R HA 0.277 4.616 4.340 -0.000 0.000 0.279 164 R C 1.203 177.405 176.300 -0.164 0.000 0.953 164 R CA 0.292 56.274 56.100 -0.198 0.000 1.088 164 R CB -0.381 29.836 30.300 -0.138 0.000 1.197 164 R HN 0.287 nan 8.270 nan 0.000 0.536 165 I N -4.562 115.884 120.570 -0.207 0.000 5.157 165 I HA 0.294 4.464 4.170 -0.000 0.000 0.350 165 I C -0.303 175.738 176.117 -0.127 0.000 1.233 165 I CA -0.609 60.611 61.300 -0.134 0.000 1.476 165 I CB 0.728 38.668 38.000 -0.101 0.000 1.619 165 I HN -0.189 nan 8.210 nan 0.000 0.557 166 S N 2.579 118.148 115.700 -0.217 0.000 2.537 166 S HA 0.107 4.577 4.470 -0.000 0.000 0.286 166 S C 1.389 175.975 174.600 -0.024 0.000 1.299 166 S CA 0.604 58.726 58.200 -0.130 0.000 1.067 166 S CB 1.191 64.216 63.200 -0.292 0.000 0.864 166 S HN 0.617 nan 8.310 nan 0.000 0.494 167 S N 2.509 118.239 115.700 0.050 0.000 2.388 167 S HA -0.046 4.423 4.470 -0.000 0.000 0.223 167 S C 0.792 175.451 174.600 0.099 0.000 1.034 167 S CA 0.127 58.361 58.200 0.058 0.000 0.963 167 S CB -0.306 62.920 63.200 0.044 0.000 0.827 167 S HN 0.830 nan 8.310 nan 0.000 0.481 168 E N 0.934 121.210 120.200 0.126 0.000 2.392 168 E HA 0.144 4.494 4.350 -0.000 0.000 0.259 168 E C -0.285 176.410 176.600 0.158 0.000 1.108 168 E CA -0.286 56.160 56.400 0.076 0.000 0.916 168 E CB 0.493 30.190 29.700 -0.005 0.000 0.989 168 E HN 0.387 nan 8.360 nan 0.000 0.432 169 Q N 1.061 120.855 119.800 -0.010 0.000 2.164 169 Q HA 0.273 4.613 4.340 -0.000 0.000 0.226 169 Q C -0.740 175.032 176.000 -0.381 0.000 0.813 169 Q CA 0.129 55.909 55.803 -0.038 0.000 0.978 169 Q CB 0.970 29.741 28.738 0.055 0.000 1.149 169 Q HN 0.532 nan 8.270 nan 0.000 0.489 170 D N -0.850 119.245 120.400 -0.507 0.000 2.570 170 D HA 0.487 5.126 4.640 -0.000 0.000 0.244 170 D C -1.393 174.449 176.300 -0.763 0.000 1.178 170 D CA -0.423 53.286 54.000 -0.485 0.000 0.881 170 D CB 1.427 42.117 40.800 -0.184 0.000 1.453 170 D HN -0.189 nan 8.370 nan 0.000 0.447 171 Y N -0.306 120.041 120.300 0.078 0.000 2.442 171 Y HA 0.591 5.140 4.550 -0.001 0.000 0.344 171 Y C -0.312 175.812 175.900 0.372 0.000 0.976 171 Y CA -0.791 57.443 58.100 0.224 0.000 1.040 171 Y CB 2.529 41.087 38.460 0.163 0.000 1.228 171 Y HN 0.084 nan 8.280 nan 0.000 0.451 172 T N 2.433 117.278 114.554 0.485 0.000 2.812 172 T HA 0.310 4.659 4.350 -0.000 0.000 0.282 172 T C -1.044 173.639 174.700 -0.029 0.000 0.990 172 T CA -0.509 61.726 62.100 0.225 0.000 0.960 172 T CB 0.765 69.699 68.868 0.109 0.000 0.948 172 T HN 0.815 nan 8.240 nan 0.000 0.438 173 c N 5.880 124.193 118.600 -0.478 0.000 2.330 173 c HA 0.768 5.338 4.570 -0.000 0.000 0.344 173 c C -0.321 173.548 174.090 -0.367 0.000 1.273 173 c CA -0.723 55.042 56.329 -0.940 0.000 1.879 173 c CB -1.491 40.193 42.510 -1.377 0.000 2.376 173 c HN 0.852 nan 8.230 nan 0.000 0.534 174 I N 5.674 126.073 120.570 -0.285 0.000 2.418 174 I HA 0.545 4.715 4.170 -0.000 0.000 0.287 174 I C 0.209 176.193 176.117 -0.223 0.000 1.008 174 I CA -0.194 61.000 61.300 -0.176 0.000 1.104 174 I CB 1.600 39.534 38.000 -0.111 0.000 1.264 174 I HN 0.841 nan 8.210 nan 0.000 0.438 175 A N 6.500 129.154 122.820 -0.276 0.000 2.318 175 A HA 0.810 5.129 4.320 -0.000 0.000 0.317 175 A C -0.673 176.712 177.584 -0.331 0.000 1.159 175 A CA -0.410 51.325 52.037 -0.503 0.000 0.799 175 A CB 0.982 19.567 19.000 -0.692 0.000 1.194 175 A HN 0.801 nan 8.150 nan 0.000 0.479 176 E N 1.851 121.866 120.200 -0.308 0.000 2.390 176 E HA 0.615 4.964 4.350 -0.000 0.000 0.277 176 E C -1.281 175.226 176.600 -0.154 0.000 0.939 176 E CA -1.012 55.277 56.400 -0.185 0.000 0.769 176 E CB 1.691 31.317 29.700 -0.124 0.000 1.251 176 E HN 0.600 nan 8.360 nan 0.000 0.450 177 N N 0.589 119.225 118.700 -0.107 0.000 3.038 177 N HA 0.357 5.097 4.740 -0.000 0.000 0.307 177 N C 0.368 175.849 175.510 -0.048 0.000 1.441 177 N CA -0.335 52.672 53.050 -0.070 0.000 0.772 177 N CB 0.516 38.967 38.487 -0.061 0.000 1.651 177 N HN 0.515 nan 8.380 nan 0.000 0.593 178 A N -0.903 121.898 122.820 -0.031 0.000 2.186 178 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 178 A C 1.302 178.871 177.584 -0.025 0.000 1.159 178 A CA 2.179 54.203 52.037 -0.021 0.000 0.680 178 A CB -0.956 18.039 19.000 -0.009 0.000 0.787 178 A HN 1.137 nan 8.150 nan 0.000 0.467 179 V N -5.536 114.359 119.914 -0.032 0.000 3.415 179 V HA 0.479 4.599 4.120 -0.000 0.000 0.315 179 V C -0.078 175.993 176.094 -0.039 0.000 1.516 179 V CA 0.208 62.489 62.300 -0.032 0.000 1.122 179 V CB -0.297 31.508 31.823 -0.029 0.000 0.988 179 V HN 0.132 nan 8.190 nan 0.000 0.474 180 S N 1.773 117.444 115.700 -0.049 0.000 2.564 180 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 180 S C -1.149 173.409 174.600 -0.070 0.000 1.124 180 S CA -0.554 57.612 58.200 -0.057 0.000 0.869 180 S CB 2.032 65.194 63.200 -0.063 0.000 1.105 180 S HN 0.553 nan 8.310 nan 0.000 0.472 181 N N 2.475 121.134 118.700 -0.068 0.000 2.629 181 N HA 0.382 5.122 4.740 -0.000 0.000 0.277 181 N C -1.881 173.586 175.510 -0.072 0.000 1.188 181 N CA -0.091 52.914 53.050 -0.076 0.000 0.835 181 N CB 0.728 39.180 38.487 -0.060 0.000 1.420 181 N HN 0.492 nan 8.380 nan 0.000 0.542 182 L N 1.413 122.582 121.223 -0.089 0.000 2.301 182 L HA 0.671 5.011 4.340 -0.000 0.000 0.264 182 L C -0.239 176.590 176.870 -0.068 0.000 1.016 182 L CA -0.665 54.135 54.840 -0.067 0.000 0.821 182 L CB 2.071 44.097 42.059 -0.056 0.000 1.346 182 L HN 0.603 nan 8.230 nan 0.000 0.429 183 S N 0.265 115.942 115.700 -0.038 0.000 2.543 183 S HA 0.704 5.174 4.470 -0.000 0.000 0.274 183 S C -1.322 173.293 174.600 0.025 0.000 1.149 183 S CA -0.715 57.469 58.200 -0.027 0.000 0.866 183 S CB 2.023 65.195 63.200 -0.048 0.000 1.111 183 S HN 0.383 nan 8.310 nan 0.000 0.457 184 F N 1.730 121.627 119.950 -0.089 0.000 2.578 184 F HA 0.791 5.318 4.527 -0.001 0.000 0.311 184 F C -0.398 175.384 175.800 -0.029 0.000 1.094 184 F CA 0.020 57.994 58.000 -0.045 0.000 0.923 184 F CB 2.347 41.328 39.000 -0.031 0.000 1.230 184 F HN 1.031 nan 8.300 nan 0.000 0.450 185 S N 4.377 120.264 115.700 0.312 0.000 2.570 185 S HA 0.922 5.391 4.470 -0.000 0.000 0.286 185 S C -1.477 173.342 174.600 0.366 0.000 1.099 185 S CA -0.315 58.056 58.200 0.285 0.000 0.913 185 S CB 1.571 64.835 63.200 0.107 0.000 1.085 185 S HN 1.193 nan 8.310 nan 0.000 0.480 186 V N -0.382 119.719 119.914 0.310 0.000 3.040 186 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 186 V C -0.178 175.969 176.094 0.088 0.000 1.115 186 V CA -0.714 61.729 62.300 0.237 0.000 0.998 186 V CB 1.425 33.403 31.823 0.259 0.000 1.042 186 V HN 1.032 nan 8.190 nan 0.000 0.433 187 S N 1.694 117.400 115.700 0.010 0.000 2.438 187 S HA 0.661 5.131 4.470 -0.000 0.000 0.316 187 S C 1.226 175.692 174.600 -0.222 0.000 1.084 187 S CA 0.088 58.217 58.200 -0.119 0.000 1.107 187 S CB 1.016 64.167 63.200 -0.080 0.000 0.981 187 S HN 1.724 nan 8.310 nan 0.000 0.466 188 A N 4.383 126.925 122.820 -0.463 0.000 1.903 188 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 188 A C 1.967 179.124 177.584 -0.711 0.000 1.191 188 A CA 2.075 53.630 52.037 -0.803 0.000 0.638 188 A CB -1.009 16.794 19.000 -1.995 0.000 0.823 188 A HN 0.887 nan 8.150 nan 0.000 0.451 189 Q N -1.085 118.354 119.800 -0.602 0.000 2.508 189 Q HA -0.103 4.236 4.340 -0.000 0.000 0.214 189 Q C 1.606 177.571 176.000 -0.058 0.000 0.979 189 Q CA 1.324 57.029 55.803 -0.163 0.000 0.911 189 Q CB -0.007 28.749 28.738 0.031 0.000 0.969 189 Q HN 0.717 nan 8.270 nan 0.000 0.504 190 K N -1.084 119.258 120.400 -0.096 0.000 2.367 190 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 190 K C 1.646 178.228 176.600 -0.030 0.000 1.132 190 K CA -0.018 56.248 56.287 -0.035 0.000 0.941 190 K CB 0.403 32.889 32.500 -0.022 0.000 1.052 190 K HN 0.159 nan 8.250 nan 0.000 0.507 191 L N 0.865 122.052 121.223 -0.060 0.000 2.376 191 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 191 L C 0.818 177.677 176.870 -0.019 0.000 1.133 191 L CA 0.527 55.342 54.840 -0.042 0.000 0.816 191 L CB -0.080 41.946 42.059 -0.056 0.000 0.933 191 L HN 0.211 nan 8.230 nan 0.000 0.449 192 c N 0.953 119.550 118.600 -0.005 0.000 2.447 192 c HA 0.309 4.878 4.570 -0.000 0.000 0.402 192 c C 0.469 174.603 174.090 0.072 0.000 1.356 192 c CA -1.029 55.338 56.329 0.063 0.000 1.712 192 c CB -1.855 40.752 42.510 0.163 0.000 2.540 192 c HN 0.432 nan 8.230 nan 0.000 0.593 193 E N 0.000 120.225 120.200 0.042 0.000 2.725 193 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 193 E CA 0.000 56.425 56.400 0.041 0.000 0.976 193 E CB 0.000 29.728 29.700 0.046 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440