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 2fuk_1_A DATA FIRST_RESID 3 DATA SEQUENCE NPLFPTESAA LTLDGPVGPL DVAVDLPEPD VAVQPVTAIV CHPLSTEGGS DATA SEQUENCE MHNKVVTMAA RALRELGITV VRFNFRSVGT SAGSFDHGDG EQDDLRAVAE DATA SEQUENCE WVRAQRPTDT LWLAGFSFGA YVSLRAAAAL EPQVLISIAP PAGRWDFSDV DATA SEQUENCE QPPAQWLVIQ GDADEIVDPQ AVYDWLETLE QQPTLVRMPD TSHFFHRKLI DATA SEQUENCE DLRGALQHGV RRWLPATP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.559 175.510 0.082 0.000 1.280 3 N CA 0.000 53.082 53.050 0.053 0.000 0.885 3 N CB 0.000 38.492 38.487 0.009 0.000 1.341 4 P HA 0.225 nan 4.420 nan 0.000 0.271 4 P C -0.950 176.573 177.300 0.373 0.000 1.216 4 P CA 0.370 63.527 63.100 0.096 0.000 0.776 4 P CB 1.079 32.676 31.700 -0.171 0.000 0.881 5 L N 2.481 123.887 121.223 0.304 0.000 2.325 5 L HA 0.360 4.706 4.340 0.010 0.000 0.279 5 L C 0.603 177.736 176.870 0.437 0.000 1.054 5 L CA -1.067 53.971 54.840 0.329 0.000 0.804 5 L CB 0.575 42.742 42.059 0.180 0.000 1.200 5 L HN 0.318 nan 8.230 nan 0.000 0.436 6 F N 5.512 125.581 119.950 0.198 0.000 2.541 6 F HA 0.219 4.752 4.527 0.010 0.000 0.378 6 F C -1.454 174.398 175.800 0.087 0.000 1.068 6 F CA -1.355 56.694 58.000 0.082 0.000 1.199 6 F CB 0.394 39.238 39.000 -0.259 0.000 1.091 6 F HN 0.279 nan 8.300 nan 0.000 0.555 7 P HA 0.097 nan 4.420 nan 0.000 0.274 7 P C -0.163 177.176 177.300 0.064 0.000 1.231 7 P CA -0.256 62.844 63.100 0.001 0.000 0.790 7 P CB 1.040 32.701 31.700 -0.064 0.000 0.951 8 T N -2.871 111.723 114.554 0.067 0.000 3.129 8 T HA 0.333 4.689 4.350 0.010 0.000 0.267 8 T C 0.136 174.861 174.700 0.041 0.000 1.018 8 T CA -0.152 61.992 62.100 0.073 0.000 0.903 8 T CB -0.010 68.895 68.868 0.062 0.000 1.067 8 T HN 0.363 nan 8.240 nan 0.000 0.549 9 E N 0.641 120.854 120.200 0.021 0.000 2.343 9 E HA 0.543 4.899 4.350 0.010 0.000 0.278 9 E C -1.067 175.530 176.600 -0.005 0.000 0.910 9 E CA -0.437 55.969 56.400 0.011 0.000 0.757 9 E CB 2.186 31.892 29.700 0.011 0.000 1.218 9 E HN 0.102 nan 8.360 nan 0.000 0.435 10 S N 1.314 117.011 115.700 -0.004 0.000 2.563 10 S HA 0.491 4.967 4.470 0.010 0.000 0.294 10 S C -0.453 174.137 174.600 -0.016 0.000 1.279 10 S CA 0.568 58.760 58.200 -0.013 0.000 1.069 10 S CB 0.184 63.383 63.200 -0.001 0.000 0.828 10 S HN 0.570 nan 8.310 nan 0.000 0.497 11 A N 2.060 124.862 122.820 -0.031 0.000 2.610 11 A HA 0.815 5.141 4.320 0.010 0.000 0.291 11 A C -0.960 176.607 177.584 -0.028 0.000 1.086 11 A CA -0.516 51.507 52.037 -0.024 0.000 0.677 11 A CB 0.940 19.925 19.000 -0.024 0.000 1.278 11 A HN 1.026 nan 8.150 nan 0.000 0.414 12 A N 0.223 123.032 122.820 -0.017 0.000 2.312 12 A HA 0.861 5.187 4.320 0.010 0.000 0.326 12 A C -0.498 177.063 177.584 -0.039 0.000 1.172 12 A CA -0.154 51.872 52.037 -0.019 0.000 0.821 12 A CB 0.249 19.253 19.000 0.007 0.000 1.166 12 A HN 2.199 nan 8.150 nan 0.000 0.493 13 L N -1.142 120.039 121.223 -0.069 0.000 2.630 13 L HA 0.882 5.228 4.340 0.010 0.000 0.258 13 L C -0.529 176.260 176.870 -0.135 0.000 1.072 13 L CA -0.486 54.294 54.840 -0.101 0.000 0.885 13 L CB 1.478 43.457 42.059 -0.133 0.000 1.502 13 L HN 0.368 nan 8.230 nan 0.000 0.406 14 T N 1.893 116.357 114.554 -0.150 0.000 2.829 14 T HA 0.766 5.121 4.350 0.010 0.000 0.280 14 T C -1.122 173.433 174.700 -0.241 0.000 0.999 14 T CA -0.213 61.796 62.100 -0.151 0.000 0.983 14 T CB 1.487 70.303 68.868 -0.086 0.000 0.968 14 T HN 0.735 nan 8.240 nan 0.000 0.446 15 L N 2.469 123.532 121.223 -0.267 0.000 2.346 15 L HA 0.581 4.927 4.340 0.010 0.000 0.274 15 L C -0.922 175.833 176.870 -0.191 0.000 1.007 15 L CA -0.561 54.073 54.840 -0.342 0.000 0.818 15 L CB 1.635 43.386 42.059 -0.512 0.000 1.284 15 L HN 0.425 nan 8.230 nan 0.000 0.424 16 D N 3.474 123.782 120.400 -0.154 0.000 2.358 16 D HA 0.395 5.040 4.640 0.010 0.000 0.258 16 D C 0.144 176.403 176.300 -0.067 0.000 1.223 16 D CA 0.432 54.384 54.000 -0.080 0.000 0.886 16 D CB 1.279 42.048 40.800 -0.052 0.000 1.120 16 D HN 0.779 nan 8.370 nan 0.000 0.482 17 G N 2.285 111.063 108.800 -0.036 0.000 2.521 17 G HA2 0.360 4.326 3.960 0.010 0.000 0.323 17 G HA3 0.360 4.326 3.960 0.010 0.000 0.323 17 G C -1.424 173.480 174.900 0.007 0.000 1.211 17 G CA -1.001 44.090 45.100 -0.014 0.000 0.979 17 G HN 0.189 nan 8.290 nan 0.000 0.490 18 P HA -0.094 nan 4.420 nan 0.000 0.219 18 P C 1.261 178.577 177.300 0.027 0.000 1.146 18 P CA 1.576 64.689 63.100 0.021 0.000 0.808 18 P CB 0.062 31.777 31.700 0.025 0.000 0.779 19 V N -5.339 114.598 119.914 0.039 0.000 3.176 19 V HA 0.738 4.864 4.120 0.010 0.000 0.332 19 V C 0.467 176.585 176.094 0.039 0.000 1.414 19 V CA 0.023 62.347 62.300 0.040 0.000 1.133 19 V CB -0.029 31.825 31.823 0.051 0.000 1.088 19 V HN 0.336 nan 8.190 nan 0.000 0.473 20 G N 0.147 108.965 108.800 0.030 0.000 2.334 20 G HA2 0.153 4.119 3.960 0.010 0.000 0.315 20 G HA3 0.153 4.119 3.960 0.010 0.000 0.315 20 G C -3.395 171.516 174.900 0.018 0.000 1.284 20 G CA -0.418 44.697 45.100 0.024 0.000 0.985 20 G HN 0.240 nan 8.290 nan 0.000 0.504 21 P HA 0.447 nan 4.420 nan 0.000 0.266 21 P C -0.305 177.006 177.300 0.019 0.000 1.193 21 P CA 0.136 63.234 63.100 -0.003 0.000 0.770 21 P CB 0.429 32.128 31.700 -0.002 0.000 0.836 22 L N 2.744 123.963 121.223 -0.006 0.000 2.381 22 L HA 0.351 4.697 4.340 0.010 0.000 0.274 22 L C -0.214 176.662 176.870 0.011 0.000 0.988 22 L CA -0.938 53.925 54.840 0.038 0.000 0.824 22 L CB 1.831 43.905 42.059 0.025 0.000 1.263 22 L HN 0.195 nan 8.230 nan 0.000 0.410 23 D N 2.815 123.250 120.400 0.058 0.000 2.383 23 D HA 0.342 4.988 4.640 0.010 0.000 0.252 23 D C -0.367 175.957 176.300 0.041 0.000 1.166 23 D CA 0.208 54.226 54.000 0.030 0.000 0.879 23 D CB 1.986 42.810 40.800 0.040 0.000 1.164 23 D HN -0.003 nan 8.370 nan 0.000 0.462 24 V N 0.861 120.762 119.914 -0.022 0.000 2.876 24 V HA 0.792 4.918 4.120 0.010 0.000 0.312 24 V C -0.352 175.724 176.094 -0.030 0.000 1.085 24 V CA -0.902 61.385 62.300 -0.021 0.000 0.945 24 V CB 2.079 33.804 31.823 -0.163 0.000 1.017 24 V HN 0.681 nan 8.190 nan 0.000 0.428 25 A N 3.110 125.930 122.820 0.001 0.000 2.398 25 A HA 0.854 5.179 4.320 0.010 0.000 0.301 25 A C -1.316 176.269 177.584 0.001 0.000 1.041 25 A CA -0.506 51.526 52.037 -0.009 0.000 0.711 25 A CB 1.853 20.845 19.000 -0.013 0.000 1.240 25 A HN 0.679 nan 8.150 nan 0.000 0.420 26 V N 3.278 123.170 119.914 -0.036 0.000 2.357 26 V HA 0.371 4.497 4.120 0.010 0.000 0.284 26 V C -1.060 175.008 176.094 -0.044 0.000 1.018 26 V CA -0.679 61.579 62.300 -0.070 0.000 0.841 26 V CB 1.547 33.214 31.823 -0.259 0.000 0.991 26 V HN 0.850 nan 8.190 nan 0.000 0.437 27 D N 5.491 125.889 120.400 -0.003 0.000 2.303 27 D HA 0.466 5.112 4.640 0.010 0.000 0.236 27 D C -0.031 176.281 176.300 0.019 0.000 1.068 27 D CA -0.275 53.730 54.000 0.008 0.000 0.830 27 D CB 2.366 43.178 40.800 0.019 0.000 1.109 27 D HN 0.294 nan 8.370 nan 0.000 0.496 28 L N 3.083 124.316 121.223 0.017 0.000 2.464 28 L HA 0.226 4.572 4.340 0.010 0.000 0.264 28 L C -1.671 175.210 176.870 0.019 0.000 1.199 28 L CA -1.391 53.467 54.840 0.030 0.000 0.818 28 L CB 0.164 42.240 42.059 0.028 0.000 1.102 28 L HN 0.130 nan 8.230 nan 0.000 0.473 29 P HA -0.023 nan 4.420 nan 0.000 0.271 29 P C -0.790 176.509 177.300 -0.001 0.000 1.233 29 P CA -0.367 62.732 63.100 -0.002 0.000 0.789 29 P CB 0.523 32.214 31.700 -0.016 0.000 0.951 30 E N 2.065 122.262 120.200 -0.004 0.000 2.452 30 E HA 0.105 4.461 4.350 0.010 0.000 0.261 30 E C -2.075 174.523 176.600 -0.003 0.000 0.987 30 E CA -1.195 55.203 56.400 -0.002 0.000 0.926 30 E CB -0.661 29.037 29.700 -0.003 0.000 0.934 30 E HN 0.285 nan 8.360 nan 0.000 0.452 31 P HA 0.135 nan 4.420 nan 0.000 0.274 31 P C -0.992 176.306 177.300 -0.002 0.000 1.237 31 P CA 0.008 63.108 63.100 -0.001 0.000 0.793 31 P CB 0.525 32.226 31.700 0.001 0.000 0.977 32 D N -1.613 118.785 120.400 -0.003 0.000 2.945 32 D HA -0.108 4.538 4.640 0.010 0.000 0.225 32 D C -0.722 175.575 176.300 -0.004 0.000 1.158 32 D CA 0.767 54.766 54.000 -0.003 0.000 0.805 32 D CB -1.407 39.392 40.800 -0.002 0.000 1.098 32 D HN 0.076 nan 8.370 nan 0.000 0.426 33 V N 0.082 119.993 119.914 -0.006 0.000 2.789 33 V HA 0.643 4.769 4.120 0.010 0.000 0.311 33 V C 0.353 176.440 176.094 -0.012 0.000 1.073 33 V CA -0.738 61.557 62.300 -0.008 0.000 0.921 33 V CB 2.118 33.936 31.823 -0.009 0.000 1.009 33 V HN 0.284 nan 8.190 nan 0.000 0.426 34 A N 3.388 126.200 122.820 -0.012 0.000 2.545 34 A HA 0.367 4.693 4.320 0.010 0.000 0.253 34 A C 0.109 177.678 177.584 -0.026 0.000 1.074 34 A CA 0.393 52.421 52.037 -0.016 0.000 0.760 34 A CB 0.178 19.171 19.000 -0.012 0.000 1.005 34 A HN 1.056 nan 8.150 nan 0.000 0.506 35 V N 4.239 124.136 119.914 -0.029 0.000 2.715 35 V HA 0.187 4.313 4.120 0.010 0.000 0.299 35 V C 0.022 176.082 176.094 -0.056 0.000 1.054 35 V CA 0.054 62.329 62.300 -0.042 0.000 1.077 35 V CB 1.076 32.877 31.823 -0.037 0.000 0.972 35 V HN 0.931 nan 8.190 nan 0.000 0.484 36 Q N 7.197 126.946 119.800 -0.085 0.000 2.309 36 Q HA 0.440 4.786 4.340 0.010 0.000 0.264 36 Q C -2.341 173.583 176.000 -0.128 0.000 1.008 36 Q CA -1.930 53.807 55.803 -0.111 0.000 0.853 36 Q CB 1.771 30.405 28.738 -0.174 0.000 1.314 36 Q HN 0.588 nan 8.270 nan 0.000 0.448 37 P HA 0.136 nan 4.420 nan 0.000 0.220 37 P C -0.670 176.540 177.300 -0.150 0.000 1.778 37 P CA 0.109 63.141 63.100 -0.113 0.000 0.912 37 P CB 0.056 31.711 31.700 -0.075 0.000 1.861 38 V N -0.063 119.719 119.914 -0.219 0.000 2.841 38 V HA 0.449 4.574 4.120 0.010 0.000 0.310 38 V C -0.033 175.900 176.094 -0.267 0.000 1.090 38 V CA -0.303 61.808 62.300 -0.315 0.000 0.930 38 V CB 2.580 34.005 31.823 -0.663 0.000 1.014 38 V HN 0.041 nan 8.190 nan 0.000 0.425 39 T N 3.174 117.611 114.554 -0.196 0.000 2.848 39 T HA 0.780 5.136 4.350 0.010 0.000 0.285 39 T C -0.339 174.350 174.700 -0.017 0.000 0.995 39 T CA -0.281 61.771 62.100 -0.080 0.000 0.970 39 T CB 1.691 70.531 68.868 -0.047 0.000 0.976 39 T HN 1.024 nan 8.240 nan 0.000 0.441 40 A N 3.430 126.273 122.820 0.038 0.000 2.355 40 A HA 0.897 5.223 4.320 0.010 0.000 0.324 40 A C -0.712 176.972 177.584 0.166 0.000 1.117 40 A CA -0.747 51.377 52.037 0.144 0.000 0.785 40 A CB 0.701 19.805 19.000 0.174 0.000 1.254 40 A HN 0.848 nan 8.150 nan 0.000 0.453 41 I N 1.830 122.516 120.570 0.193 0.000 2.404 41 I HA 0.414 4.590 4.170 0.010 0.000 0.293 41 I C -0.866 175.371 176.117 0.199 0.000 0.992 41 I CA -0.857 60.569 61.300 0.210 0.000 1.149 41 I CB 2.026 40.158 38.000 0.220 0.000 1.315 41 I HN 0.288 nan 8.210 nan 0.000 0.446 42 V N 5.323 125.340 119.914 0.172 0.000 2.384 42 V HA 0.307 4.433 4.120 0.010 0.000 0.287 42 V C -0.223 175.882 176.094 0.018 0.000 1.020 42 V CA -0.570 61.800 62.300 0.117 0.000 0.850 42 V CB 1.445 33.327 31.823 0.098 0.000 0.987 42 V HN 0.808 nan 8.190 nan 0.000 0.436 43 C N 5.566 124.867 119.300 0.002 0.000 2.365 43 C HA 0.514 4.980 4.460 0.010 0.000 0.351 43 C C 0.608 175.586 174.990 -0.020 0.000 1.240 43 C CA -0.723 58.173 59.018 -0.204 0.000 2.062 43 C CB -0.086 27.652 27.740 -0.003 0.000 2.387 43 C HN 1.002 nan 8.230 nan 0.000 0.537 44 H N 2.523 121.549 119.070 -0.074 0.000 2.509 44 H HA 0.508 5.069 4.556 0.009 0.000 0.359 44 H C -2.591 172.964 175.328 0.379 0.000 1.253 44 H CA -1.751 54.391 56.048 0.157 0.000 1.373 44 H CB 0.351 30.132 29.762 0.032 0.000 1.555 44 H HN 0.379 nan 8.280 nan 0.000 0.586 45 P HA -0.033 nan 4.420 nan 0.000 0.279 45 P C 0.266 177.831 177.300 0.442 0.000 1.282 45 P CA -0.754 62.577 63.100 0.385 0.000 0.788 45 P CB 0.854 32.627 31.700 0.121 0.000 1.139 46 L N 1.112 122.458 121.223 0.205 0.000 2.795 46 L HA -0.116 4.230 4.340 0.010 0.000 0.290 46 L C 1.838 178.637 176.870 -0.117 0.000 1.206 46 L CA 1.115 55.868 54.840 -0.144 0.000 0.919 46 L CB -1.223 40.752 42.059 -0.139 0.000 1.227 46 L HN 0.448 nan 8.230 nan 0.000 0.483 47 S N 1.934 117.480 115.700 -0.257 0.000 2.383 47 S HA -0.143 4.333 4.470 0.010 0.000 0.227 47 S C 1.699 176.148 174.600 -0.252 0.000 1.026 47 S CA 1.593 59.733 58.200 -0.101 0.000 0.981 47 S CB -0.109 63.112 63.200 0.034 0.000 0.818 47 S HN 0.894 nan 8.310 nan 0.000 0.472 48 T N -0.713 113.517 114.554 -0.541 0.000 3.051 48 T HA 0.073 4.429 4.350 0.010 0.000 0.269 48 T C 0.740 175.300 174.700 -0.233 0.000 1.127 48 T CA 0.860 62.702 62.100 -0.430 0.000 1.107 48 T CB -0.009 68.478 68.868 -0.635 0.000 0.898 48 T HN 0.188 nan 8.240 nan 0.000 0.517 49 E N 1.013 121.111 120.200 -0.171 0.000 3.995 49 E HA 0.601 4.956 4.350 0.010 0.000 0.227 49 E C 1.298 177.884 176.600 -0.023 0.000 0.888 49 E CA -0.087 56.273 56.400 -0.067 0.000 1.376 49 E CB -0.511 29.181 29.700 -0.013 0.000 1.869 49 E HN 0.121 nan 8.360 nan 0.000 0.399 50 G N -0.036 108.787 108.800 0.038 0.000 3.530 50 G HA2 0.416 4.382 3.960 0.010 0.000 0.269 50 G HA3 0.416 4.382 3.960 0.010 0.000 0.269 50 G C 0.040 174.986 174.900 0.077 0.000 1.314 50 G CA 0.237 45.355 45.100 0.030 0.000 1.441 50 G HN 0.244 nan 8.290 nan 0.000 0.595 51 G N 0.008 108.840 108.800 0.053 0.000 2.372 51 G HA2 0.611 4.577 3.960 0.010 0.000 0.323 51 G HA3 0.611 4.577 3.960 0.010 0.000 0.323 51 G C -0.298 174.390 174.900 -0.353 0.000 1.152 51 G CA 0.184 45.314 45.100 0.049 0.000 0.906 51 G HN 0.943 nan 8.290 nan 0.000 0.460 52 S N 1.173 116.577 115.700 -0.494 0.000 2.643 52 S HA 0.252 4.728 4.470 0.010 0.000 0.266 52 S C 1.082 175.465 174.600 -0.361 0.000 1.130 52 S CA -0.025 57.755 58.200 -0.699 0.000 0.817 52 S CB 0.655 63.708 63.200 -0.245 0.000 1.107 52 S HN 1.180 nan 8.310 nan 0.000 0.471 53 M N -0.040 119.343 119.600 -0.362 0.000 2.446 53 M HA 0.058 4.544 4.480 0.010 0.000 0.263 53 M C 0.781 176.877 176.300 -0.340 0.000 1.066 53 M CA 1.638 56.744 55.300 -0.322 0.000 1.087 53 M CB -0.990 31.357 32.600 -0.421 0.000 1.406 53 M HN 0.783 nan 8.290 nan 0.000 0.459 54 H N -0.064 118.987 119.070 -0.031 0.000 2.551 54 H HA 0.262 4.823 4.556 0.009 0.000 0.271 54 H C 0.101 175.435 175.328 0.011 0.000 0.984 54 H CA -0.417 55.625 56.048 -0.010 0.000 1.164 54 H CB -0.149 29.599 29.762 -0.023 0.000 1.437 54 H HN 0.509 nan 8.280 nan 0.000 0.550 55 N N 1.711 120.475 118.700 0.107 0.000 2.356 55 N HA -0.100 4.646 4.740 0.010 0.000 0.252 55 N C 0.801 176.380 175.510 0.115 0.000 1.241 55 N CA 0.147 53.280 53.050 0.138 0.000 0.861 55 N CB 0.737 39.366 38.487 0.236 0.000 1.075 55 N HN 0.164 nan 8.380 nan 0.000 0.461 56 K N 1.970 122.427 120.400 0.096 0.000 2.103 56 K HA -0.127 4.199 4.320 0.010 0.000 0.207 56 K C 1.510 178.115 176.600 0.009 0.000 1.048 56 K CA 1.252 57.572 56.287 0.055 0.000 0.930 56 K CB -0.033 32.499 32.500 0.053 0.000 0.716 56 K HN 0.359 nan 8.250 nan 0.000 0.444 57 V N 0.852 120.757 119.914 -0.014 0.000 2.358 57 V HA -0.196 3.930 4.120 0.010 0.000 0.246 57 V C 2.230 178.237 176.094 -0.146 0.000 1.047 57 V CA 1.330 63.492 62.300 -0.230 0.000 1.035 57 V CB -0.268 31.131 31.823 -0.706 0.000 0.658 57 V HN 0.078 nan 8.190 nan 0.000 0.452 58 V N 1.131 121.054 119.914 0.015 0.000 2.295 58 V HA -0.262 3.864 4.120 0.010 0.000 0.246 58 V C 2.822 178.931 176.094 0.023 0.000 1.049 58 V CA 2.646 64.985 62.300 0.064 0.000 1.024 58 V CB -1.143 30.757 31.823 0.129 0.000 0.648 58 V HN 0.828 nan 8.190 nan 0.000 0.447 59 T N -2.262 112.305 114.554 0.021 0.000 2.951 59 T HA -0.193 4.163 4.350 0.010 0.000 0.268 59 T C 1.743 176.442 174.700 -0.002 0.000 1.073 59 T CA 1.593 63.704 62.100 0.017 0.000 1.134 59 T CB -0.326 68.562 68.868 0.033 0.000 0.884 59 T HN 0.301 nan 8.240 nan 0.000 0.479 60 M N 2.124 121.705 119.600 -0.031 0.000 2.288 60 M HA 0.435 4.921 4.480 0.010 0.000 0.266 60 M C 2.355 178.624 176.300 -0.052 0.000 1.072 60 M CA 0.925 56.196 55.300 -0.048 0.000 1.132 60 M CB -0.918 31.632 32.600 -0.083 0.000 1.386 60 M HN 0.317 nan 8.290 nan 0.000 0.432 61 A N -0.160 122.624 122.820 -0.061 0.000 1.930 61 A HA 0.115 4.441 4.320 0.010 0.000 0.217 61 A C 2.355 179.950 177.584 0.019 0.000 1.175 61 A CA 1.797 53.815 52.037 -0.032 0.000 0.627 61 A CB -1.320 17.666 19.000 -0.023 0.000 0.815 61 A HN 0.605 nan 8.150 nan 0.000 0.443 62 A N -0.312 122.522 122.820 0.023 0.000 1.898 62 A HA -0.151 4.175 4.320 0.010 0.000 0.216 62 A C 2.256 179.856 177.584 0.026 0.000 1.181 62 A CA 1.677 53.736 52.037 0.037 0.000 0.620 62 A CB -0.487 18.534 19.000 0.035 0.000 0.819 62 A HN 0.535 nan 8.150 nan 0.000 0.442 63 R N -0.417 120.091 120.500 0.013 0.000 2.081 63 R HA -0.092 4.254 4.340 0.010 0.000 0.235 63 R C 2.295 178.601 176.300 0.009 0.000 1.131 63 R CA 1.348 57.453 56.100 0.009 0.000 0.960 63 R CB -0.393 29.907 30.300 0.001 0.000 0.856 63 R HN 0.444 nan 8.270 nan 0.000 0.436 64 A N 0.941 123.766 122.820 0.009 0.000 1.908 64 A HA -0.148 4.178 4.320 0.010 0.000 0.218 64 A C 2.136 179.740 177.584 0.034 0.000 1.181 64 A CA 1.288 53.335 52.037 0.016 0.000 0.627 64 A CB -0.455 18.552 19.000 0.011 0.000 0.818 64 A HN 0.343 nan 8.150 nan 0.000 0.445 65 L N -1.567 119.684 121.223 0.046 0.000 2.131 65 L HA -0.086 4.259 4.340 0.010 0.000 0.206 65 L C 2.792 179.660 176.870 -0.002 0.000 1.087 65 L CA 0.998 55.865 54.840 0.044 0.000 0.767 65 L CB -0.447 41.656 42.059 0.072 0.000 0.917 65 L HN 0.316 nan 8.230 nan 0.000 0.441 66 R N 0.411 120.912 120.500 0.003 0.000 2.096 66 R HA -0.163 4.182 4.340 0.010 0.000 0.235 66 R C 1.968 178.262 176.300 -0.010 0.000 1.127 66 R CA 1.292 57.389 56.100 -0.006 0.000 0.968 66 R CB -0.265 30.038 30.300 0.005 0.000 0.861 66 R HN 0.430 nan 8.270 nan 0.000 0.440 67 E N 0.483 120.682 120.200 -0.002 0.000 2.409 67 E HA -0.109 4.247 4.350 0.010 0.000 0.198 67 E C 1.227 177.825 176.600 -0.004 0.000 1.024 67 E CA 0.597 56.997 56.400 -0.001 0.000 0.861 67 E CB 0.114 29.816 29.700 0.004 0.000 0.788 67 E HN 0.363 nan 8.360 nan 0.000 0.521 68 L N -0.590 120.627 121.223 -0.010 0.000 2.628 68 L HA 0.223 4.569 4.340 0.010 0.000 0.229 68 L C 1.151 177.994 176.870 -0.045 0.000 1.137 68 L CA 0.187 55.017 54.840 -0.016 0.000 0.909 68 L CB 0.347 42.406 42.059 -0.000 0.000 1.137 68 L HN 0.226 nan 8.230 nan 0.000 0.470 69 G N 0.996 109.767 108.800 -0.048 0.000 2.141 69 G HA2 -0.249 3.717 3.960 0.010 0.000 0.242 69 G HA3 -0.249 3.717 3.960 0.010 0.000 0.242 69 G C 0.088 174.931 174.900 -0.095 0.000 0.982 69 G CA -0.316 44.749 45.100 -0.059 0.000 0.662 69 G HN 0.268 nan 8.290 nan 0.000 0.527 70 I N 1.601 122.100 120.570 -0.117 0.000 2.385 70 I HA 0.334 4.510 4.170 0.010 0.000 0.294 70 I C 0.704 176.775 176.117 -0.077 0.000 0.988 70 I CA -0.596 60.605 61.300 -0.166 0.000 1.265 70 I CB 1.578 39.414 38.000 -0.274 0.000 1.388 70 I HN 0.003 nan 8.210 nan 0.000 0.480 71 T N 6.052 120.575 114.554 -0.051 0.000 2.832 71 T HA 0.343 4.698 4.350 0.010 0.000 0.296 71 T C -0.153 174.581 174.700 0.057 0.000 0.968 71 T CA -0.448 61.675 62.100 0.039 0.000 1.107 71 T CB 0.897 69.840 68.868 0.125 0.000 0.916 71 T HN 0.430 nan 8.240 nan 0.000 0.517 72 V N 1.506 121.462 119.914 0.070 0.000 2.555 72 V HA 0.839 4.965 4.120 0.010 0.000 0.302 72 V C -0.507 175.650 176.094 0.105 0.000 1.038 72 V CA -0.885 61.466 62.300 0.085 0.000 0.887 72 V CB 1.723 33.585 31.823 0.064 0.000 0.991 72 V HN 0.565 nan 8.190 nan 0.000 0.434 73 V N 5.368 125.369 119.914 0.144 0.000 2.448 73 V HA 0.636 4.761 4.120 0.010 0.000 0.295 73 V C 0.193 176.395 176.094 0.180 0.000 1.025 73 V CA -0.529 61.872 62.300 0.167 0.000 0.859 73 V CB 1.582 33.553 31.823 0.246 0.000 0.988 73 V HN 1.013 nan 8.190 nan 0.000 0.431 74 R N 3.818 124.403 120.500 0.142 0.000 2.832 74 R HA 0.877 5.223 4.340 0.010 0.000 0.271 74 R C -1.202 175.211 176.300 0.188 0.000 0.996 74 R CA -0.556 55.611 56.100 0.111 0.000 0.977 74 R CB 2.411 32.713 30.300 0.003 0.000 1.168 74 R HN 0.729 nan 8.270 nan 0.000 0.482 75 F N -1.652 118.240 119.950 -0.095 0.000 2.719 75 F HA 0.450 4.981 4.527 0.008 0.000 0.309 75 F C -1.662 174.083 175.800 -0.092 0.000 1.138 75 F CA -1.355 56.577 58.000 -0.113 0.000 0.943 75 F CB 1.294 40.220 39.000 -0.124 0.000 1.304 75 F HN 0.182 nan 8.300 nan 0.000 0.445 76 N N 1.883 120.593 118.700 0.018 0.000 2.426 76 N HA 0.370 5.115 4.740 0.010 0.000 0.275 76 N C -0.957 174.678 175.510 0.208 0.000 1.019 76 N CA -0.280 52.812 53.050 0.070 0.000 0.941 76 N CB 0.933 39.468 38.487 0.079 0.000 1.123 76 N HN 0.441 nan 8.380 nan 0.000 0.486 77 F N 1.198 121.342 119.950 0.324 0.000 2.485 77 F HA 0.125 4.657 4.527 0.008 0.000 0.327 77 F C 1.700 177.660 175.800 0.267 0.000 1.203 77 F CA -0.504 57.653 58.000 0.261 0.000 1.295 77 F CB 0.406 39.508 39.000 0.171 0.000 1.191 77 F HN 0.312 nan 8.300 nan 0.000 0.588 78 R N 0.464 121.243 120.500 0.466 0.000 2.619 78 R HA 0.151 4.497 4.340 0.010 0.000 0.268 78 R C 0.758 177.218 176.300 0.266 0.000 0.990 78 R CA 0.787 57.061 56.100 0.290 0.000 1.092 78 R CB -0.118 30.313 30.300 0.219 0.000 0.935 78 R HN 0.953 nan 8.270 nan 0.000 0.415 79 S N -0.818 114.996 115.700 0.191 0.000 2.427 79 S HA -0.158 4.318 4.470 0.010 0.000 0.253 79 S C 0.070 174.748 174.600 0.131 0.000 1.246 79 S CA 0.860 59.151 58.200 0.152 0.000 1.421 79 S CB -1.659 61.642 63.200 0.169 0.000 1.769 79 S HN 0.453 nan 8.310 nan 0.000 0.620 80 V N 2.910 122.921 119.914 0.162 0.000 2.481 80 V HA 0.704 4.830 4.120 0.010 0.000 0.286 80 V C 1.878 178.016 176.094 0.073 0.000 1.042 80 V CA 0.375 62.736 62.300 0.102 0.000 0.928 80 V CB 0.460 32.347 31.823 0.107 0.000 0.986 80 V HN 1.638 nan 8.190 nan 0.000 0.462 81 G N 4.818 113.644 108.800 0.042 0.000 2.622 81 G HA2 -0.335 3.631 3.960 0.010 0.000 0.307 81 G HA3 -0.335 3.631 3.960 0.010 0.000 0.307 81 G C 0.729 175.660 174.900 0.052 0.000 1.226 81 G CA 0.689 45.819 45.100 0.049 0.000 0.997 81 G HN 1.423 nan 8.290 nan 0.000 0.551 82 T N -2.095 112.491 114.554 0.054 0.000 3.214 82 T HA 0.606 4.962 4.350 0.010 0.000 0.264 82 T C 0.607 175.341 174.700 0.056 0.000 1.012 82 T CA 0.903 63.032 62.100 0.047 0.000 0.901 82 T CB 0.428 69.317 68.868 0.034 0.000 1.070 82 T HN 0.673 nan 8.240 nan 0.000 0.561 83 S N 2.344 118.092 115.700 0.080 0.000 2.499 83 S HA 0.651 5.127 4.470 0.010 0.000 0.275 83 S C 0.846 175.505 174.600 0.099 0.000 1.257 83 S CA -0.733 57.528 58.200 0.102 0.000 1.050 83 S CB 0.477 63.774 63.200 0.161 0.000 0.937 83 S HN 0.785 nan 8.310 nan 0.000 0.490 84 A N 3.176 126.045 122.820 0.081 0.000 2.366 84 A HA 0.737 5.062 4.320 0.010 0.000 0.250 84 A C 1.044 178.683 177.584 0.093 0.000 1.099 84 A CA 0.380 52.461 52.037 0.074 0.000 0.794 84 A CB -0.667 18.365 19.000 0.054 0.000 1.056 84 A HN 1.654 nan 8.150 nan 0.000 0.499 85 G N -1.054 107.795 108.800 0.082 0.000 2.610 85 G HA2 0.377 4.343 3.960 0.010 0.000 0.304 85 G HA3 0.377 4.343 3.960 0.010 0.000 0.304 85 G C -0.209 174.754 174.900 0.105 0.000 1.309 85 G CA 0.114 45.268 45.100 0.089 0.000 0.906 85 G HN 2.374 nan 8.290 nan 0.000 0.521 86 S N -1.156 114.610 115.700 0.111 0.000 2.568 86 S HA 0.699 5.174 4.470 0.010 0.000 0.293 86 S C -0.347 174.355 174.600 0.170 0.000 1.089 86 S CA -0.323 57.959 58.200 0.138 0.000 0.945 86 S CB 2.108 65.378 63.200 0.117 0.000 1.077 86 S HN 1.878 nan 8.310 nan 0.000 0.485 87 F N 2.030 122.002 119.950 0.036 0.000 2.623 87 F HA 0.169 4.700 4.527 0.007 0.000 0.386 87 F C 0.681 176.516 175.800 0.059 0.000 1.068 87 F CA 0.277 58.275 58.000 -0.004 0.000 1.265 87 F CB 0.344 39.288 39.000 -0.094 0.000 1.026 87 F HN 0.833 nan 8.300 nan 0.000 0.568 88 D N 3.377 123.414 120.400 -0.605 0.000 2.720 88 D HA 0.128 4.774 4.640 0.010 0.000 0.285 88 D C -0.037 176.018 176.300 -0.409 0.000 1.359 88 D CA -0.043 53.748 54.000 -0.348 0.000 0.818 88 D CB -0.613 40.113 40.800 -0.123 0.000 1.108 88 D HN 0.713 nan 8.370 nan 0.000 0.474 89 H N -1.095 117.192 119.070 -1.304 0.000 2.822 89 H HA -0.190 4.371 4.556 0.008 0.000 0.295 89 H C 1.483 176.815 175.328 0.007 0.000 1.151 89 H CA 1.363 57.128 56.048 -0.472 0.000 1.151 89 H CB -1.293 28.491 29.762 0.038 0.000 1.343 89 H HN 0.395 nan 8.280 nan 0.000 0.382 90 G N -1.695 107.114 108.800 0.014 0.000 2.194 90 G HA2 -0.329 3.637 3.960 0.010 0.000 0.236 90 G HA3 -0.329 3.637 3.960 0.010 0.000 0.236 90 G C 0.924 175.754 174.900 -0.116 0.000 0.987 90 G CA 0.519 45.595 45.100 -0.039 0.000 0.635 90 G HN 0.490 nan 8.290 nan 0.000 0.520 91 D N 0.446 120.819 120.400 -0.046 0.000 2.165 91 D HA 0.118 4.763 4.640 0.010 0.000 0.213 91 D C 2.541 178.803 176.300 -0.063 0.000 0.983 91 D CA 1.644 55.616 54.000 -0.047 0.000 0.881 91 D CB -1.033 39.764 40.800 -0.004 0.000 1.028 91 D HN 0.425 nan 8.370 nan 0.000 0.457 92 G N 0.558 109.330 108.800 -0.048 0.000 2.470 92 G HA2 -0.237 3.728 3.960 0.010 0.000 0.220 92 G HA3 -0.237 3.728 3.960 0.010 0.000 0.220 92 G C 1.428 176.329 174.900 0.001 0.000 1.121 92 G CA 0.666 45.757 45.100 -0.016 0.000 0.766 92 G HN 0.186 nan 8.290 nan 0.000 0.553 93 E N 0.324 120.485 120.200 -0.066 0.000 2.204 93 E HA -0.063 4.293 4.350 0.010 0.000 0.195 93 E C 2.602 179.209 176.600 0.012 0.000 0.990 93 E CA 0.767 57.114 56.400 -0.089 0.000 0.821 93 E CB -0.117 29.241 29.700 -0.569 0.000 0.750 93 E HN 0.540 nan 8.360 nan 0.000 0.477 94 Q N 0.191 119.942 119.800 -0.082 0.000 2.167 94 Q HA -0.142 4.204 4.340 0.010 0.000 0.202 94 Q C 1.186 177.193 176.000 0.012 0.000 0.970 94 Q CA 1.170 56.938 55.803 -0.058 0.000 0.855 94 Q CB 0.114 28.774 28.738 -0.131 0.000 0.911 94 Q HN 0.316 nan 8.270 nan 0.000 0.438 95 D N 0.644 121.054 120.400 0.018 0.000 2.183 95 D HA -0.119 4.527 4.640 0.010 0.000 0.203 95 D C 1.242 177.572 176.300 0.049 0.000 0.969 95 D CA 0.859 54.873 54.000 0.023 0.000 0.842 95 D CB -0.109 40.702 40.800 0.018 0.000 0.957 95 D HN 0.181 nan 8.370 nan 0.000 0.484 96 D N 0.817 121.290 120.400 0.123 0.000 2.117 96 D HA -0.099 4.547 4.640 0.010 0.000 0.197 96 D C 2.253 178.559 176.300 0.011 0.000 0.987 96 D CA 0.199 54.289 54.000 0.149 0.000 0.829 96 D CB -0.308 40.747 40.800 0.425 0.000 0.961 96 D HN 0.177 nan 8.370 nan 0.000 0.460 97 L N 0.625 121.943 121.223 0.160 0.000 2.046 97 L HA -0.178 4.167 4.340 0.010 0.000 0.208 97 L C 2.581 179.417 176.870 -0.056 0.000 1.077 97 L CA 1.127 56.000 54.840 0.055 0.000 0.747 97 L CB -0.072 42.141 42.059 0.257 0.000 0.896 97 L HN -0.028 nan 8.230 nan 0.000 0.432 98 R N -0.176 120.317 120.500 -0.013 0.000 2.096 98 R HA -0.176 4.170 4.340 0.010 0.000 0.235 98 R C 2.218 178.502 176.300 -0.027 0.000 1.127 98 R CA 1.489 57.578 56.100 -0.018 0.000 0.968 98 R CB -0.259 30.035 30.300 -0.011 0.000 0.861 98 R HN 0.432 nan 8.270 nan 0.000 0.440 99 A N 0.057 122.849 122.820 -0.047 0.000 1.902 99 A HA -0.095 4.231 4.320 0.010 0.000 0.217 99 A C 2.224 179.787 177.584 -0.035 0.000 1.181 99 A CA 1.642 53.656 52.037 -0.039 0.000 0.623 99 A CB -0.460 18.503 19.000 -0.061 0.000 0.818 99 A HN 0.227 nan 8.150 nan 0.000 0.443 100 V N -0.232 119.585 119.914 -0.161 0.000 2.307 100 V HA -0.195 3.931 4.120 0.010 0.000 0.245 100 V C 3.043 179.179 176.094 0.070 0.000 1.045 100 V CA 1.801 64.025 62.300 -0.126 0.000 1.024 100 V CB -1.291 30.207 31.823 -0.542 0.000 0.651 100 V HN 0.598 nan 8.190 nan 0.000 0.449 101 A N -0.185 122.637 122.820 0.004 0.000 1.902 101 A HA -0.251 4.075 4.320 0.010 0.000 0.217 101 A C 2.175 179.788 177.584 0.048 0.000 1.181 101 A CA 1.952 54.011 52.037 0.037 0.000 0.623 101 A CB -0.476 18.532 19.000 0.014 0.000 0.818 101 A HN 0.632 nan 8.150 nan 0.000 0.443 102 E N -1.914 118.319 120.200 0.055 0.000 2.150 102 E HA -0.209 4.147 4.350 0.010 0.000 0.193 102 E C 1.734 178.393 176.600 0.099 0.000 0.985 102 E CA 1.116 57.549 56.400 0.054 0.000 0.814 102 E CB -0.213 29.515 29.700 0.047 0.000 0.752 102 E HN 0.891 nan 8.360 nan 0.000 0.466 103 W N 1.185 122.470 121.300 -0.024 0.000 2.381 103 W HA -0.160 4.508 4.660 0.013 0.000 0.301 103 W C 1.897 178.436 176.519 0.034 0.000 1.205 103 W CA 0.936 58.284 57.345 0.005 0.000 1.285 103 W CB -0.370 29.092 29.460 0.004 0.000 1.133 103 W HN -0.226 nan 8.180 nan 0.000 0.521 104 V N 1.583 121.467 119.914 -0.050 0.000 2.255 104 V HA -0.318 3.807 4.120 0.010 0.000 0.247 104 V C 2.494 178.403 176.094 -0.308 0.000 1.051 104 V CA 2.437 64.585 62.300 -0.253 0.000 1.018 104 V CB -0.915 30.902 31.823 -0.010 0.000 0.641 104 V HN 0.137 nan 8.190 nan 0.000 0.445 105 R N -0.311 120.091 120.500 -0.163 0.000 2.152 105 R HA -0.086 4.260 4.340 0.010 0.000 0.232 105 R C 2.305 178.500 176.300 -0.174 0.000 1.117 105 R CA 1.306 57.316 56.100 -0.150 0.000 0.981 105 R CB -0.418 29.835 30.300 -0.078 0.000 0.870 105 R HN 0.569 nan 8.270 nan 0.000 0.451 106 A N 0.445 123.158 122.820 -0.178 0.000 1.898 106 A HA -0.093 4.233 4.320 0.010 0.000 0.214 106 A C 1.909 179.354 177.584 -0.232 0.000 1.183 106 A CA 0.777 52.721 52.037 -0.155 0.000 0.622 106 A CB -0.015 18.936 19.000 -0.082 0.000 0.824 106 A HN 0.145 nan 8.150 nan 0.000 0.444 107 Q N -0.676 118.887 119.800 -0.395 0.000 2.245 107 Q HA 0.047 4.393 4.340 0.010 0.000 0.201 107 Q C 0.138 175.837 176.000 -0.502 0.000 0.955 107 Q CA 0.645 56.175 55.803 -0.456 0.000 0.870 107 Q CB 0.215 28.545 28.738 -0.681 0.000 0.945 107 Q HN 0.362 nan 8.270 nan 0.000 0.461 108 R N 0.970 121.154 120.500 -0.527 0.000 2.748 108 R HA 0.210 4.555 4.340 0.010 0.000 0.283 108 R C -1.957 174.167 176.300 -0.293 0.000 1.507 108 R CA -1.485 54.330 56.100 -0.476 0.000 1.666 108 R CB 0.651 30.559 30.300 -0.654 0.000 1.237 108 R HN 0.055 nan 8.270 nan 0.000 0.633 109 P HA -0.112 nan 4.420 nan 0.000 0.225 109 P C 0.858 178.086 177.300 -0.121 0.000 1.148 109 P CA 1.262 64.273 63.100 -0.147 0.000 0.779 109 P CB 0.270 31.899 31.700 -0.119 0.000 0.780 110 T N -5.530 108.945 114.554 -0.132 0.000 3.069 110 T HA 0.145 4.501 4.350 0.010 0.000 0.252 110 T C 0.398 175.037 174.700 -0.103 0.000 1.053 110 T CA -0.350 61.689 62.100 -0.101 0.000 0.964 110 T CB -0.264 68.550 68.868 -0.090 0.000 1.005 110 T HN -0.125 nan 8.240 nan 0.000 0.532 111 D N 2.752 123.072 120.400 -0.134 0.000 2.340 111 D HA 0.474 5.120 4.640 0.010 0.000 0.251 111 D C 0.468 176.718 176.300 -0.083 0.000 1.080 111 D CA -0.114 53.810 54.000 -0.127 0.000 0.971 111 D CB 1.643 42.334 40.800 -0.182 0.000 1.137 111 D HN 0.409 nan 8.370 nan 0.000 0.475 112 T N -1.589 112.934 114.554 -0.052 0.000 2.936 112 T HA 0.617 4.972 4.350 0.010 0.000 0.282 112 T C -0.350 174.378 174.700 0.047 0.000 1.003 112 T CA -0.924 61.189 62.100 0.022 0.000 1.005 112 T CB 1.079 70.007 68.868 0.101 0.000 1.097 112 T HN 0.166 nan 8.240 nan 0.000 0.532 113 L N 1.061 122.362 121.223 0.131 0.000 2.322 113 L HA 0.700 5.045 4.340 0.010 0.000 0.281 113 L C -1.816 175.289 176.870 0.391 0.000 1.014 113 L CA -0.563 54.381 54.840 0.172 0.000 0.815 113 L CB 0.954 43.065 42.059 0.086 0.000 1.247 113 L HN 0.703 nan 8.230 nan 0.000 0.421 114 W N 5.834 127.145 121.300 0.018 0.000 2.606 114 W HA 0.695 5.360 4.660 0.009 0.000 0.332 114 W C -1.072 175.474 176.519 0.046 0.000 1.052 114 W CA -0.813 56.553 57.345 0.035 0.000 1.223 114 W CB 1.480 30.980 29.460 0.065 0.000 1.383 114 W HN 0.294 nan 8.180 nan 0.000 0.524 115 L N 2.906 124.264 121.223 0.224 0.000 2.362 115 L HA 0.922 5.268 4.340 0.010 0.000 0.271 115 L C -0.009 176.953 176.870 0.154 0.000 1.002 115 L CA -1.054 53.880 54.840 0.156 0.000 0.818 115 L CB 1.588 43.687 42.059 0.067 0.000 1.298 115 L HN 0.490 nan 8.230 nan 0.000 0.420 116 A N 1.467 124.384 122.820 0.162 0.000 2.587 116 A HA 0.979 5.305 4.320 0.010 0.000 0.293 116 A C -0.767 176.909 177.584 0.153 0.000 1.087 116 A CA -0.241 51.895 52.037 0.166 0.000 0.692 116 A CB 2.147 21.259 19.000 0.187 0.000 1.291 116 A HN 0.782 nan 8.150 nan 0.000 0.407 117 G N -0.737 108.168 108.800 0.175 0.000 2.703 117 G HA2 0.597 4.563 3.960 0.010 0.000 0.294 117 G HA3 0.597 4.563 3.960 0.010 0.000 0.294 117 G C -1.958 173.121 174.900 0.298 0.000 1.451 117 G CA -0.459 44.757 45.100 0.194 0.000 0.869 117 G HN 1.377 nan 8.290 nan 0.000 0.516 118 F N 2.026 122.064 119.950 0.146 0.000 2.449 118 F HA 0.696 5.228 4.527 0.010 0.000 0.342 118 F C 0.906 176.848 175.800 0.237 0.000 1.127 118 F CA 0.191 58.294 58.000 0.172 0.000 0.975 118 F CB 1.549 40.642 39.000 0.154 0.000 1.146 118 F HN 0.999 nan 8.300 nan 0.000 0.444 119 S N 4.875 120.558 115.700 -0.029 0.000 4.150 119 S HA -0.397 4.079 4.470 0.010 0.000 0.551 119 S C 1.312 175.989 174.600 0.128 0.000 1.874 119 S CA 1.846 60.019 58.200 -0.046 0.000 4.241 119 S CB -1.861 61.096 63.200 -0.404 0.000 0.292 119 S HN 0.968 nan 8.310 nan 0.000 0.469 120 F N 2.465 122.418 119.950 0.004 0.000 2.154 120 F HA 0.039 4.572 4.527 0.010 0.000 0.301 120 F C 2.155 177.959 175.800 0.006 0.000 1.087 120 F CA 2.395 60.382 58.000 -0.022 0.000 1.274 120 F CB -0.898 38.112 39.000 0.018 0.000 1.009 120 F HN 0.416 nan 8.300 nan 0.000 0.485 121 G N -0.544 108.307 108.800 0.085 0.000 2.443 121 G HA2 -0.143 3.822 3.960 0.010 0.000 0.219 121 G HA3 -0.143 3.822 3.960 0.010 0.000 0.219 121 G C 1.710 176.610 174.900 0.001 0.000 1.131 121 G CA 0.577 45.717 45.100 0.067 0.000 0.775 121 G HN 0.590 nan 8.290 nan 0.000 0.547 122 A N -0.049 122.805 122.820 0.057 0.000 1.930 122 A HA 0.091 4.417 4.320 0.010 0.000 0.215 122 A C 2.115 179.670 177.584 -0.049 0.000 1.176 122 A CA 1.440 53.522 52.037 0.075 0.000 0.632 122 A CB -0.530 18.587 19.000 0.196 0.000 0.819 122 A HN 0.440 nan 8.150 nan 0.000 0.445 123 Y N 0.805 120.966 120.300 -0.230 0.000 2.145 123 Y HA -0.163 4.392 4.550 0.009 0.000 0.286 123 Y C 2.214 177.872 175.900 -0.404 0.000 1.145 123 Y CA 1.938 59.859 58.100 -0.298 0.000 1.148 123 Y CB -0.506 37.680 38.460 -0.457 0.000 0.981 123 Y HN 0.044 nan 8.280 nan 0.000 0.507 124 V N 0.477 119.959 119.914 -0.720 0.000 2.343 124 V HA -0.298 3.828 4.120 0.010 0.000 0.247 124 V C 2.620 178.484 176.094 -0.383 0.000 1.051 124 V CA 2.221 64.096 62.300 -0.707 0.000 1.036 124 V CB -1.205 30.215 31.823 -0.671 0.000 0.654 124 V HN 0.647 nan 8.190 nan 0.000 0.451 125 S N 0.206 115.775 115.700 -0.219 0.000 2.387 125 S HA -0.139 4.337 4.470 0.010 0.000 0.226 125 S C 1.924 176.394 174.600 -0.217 0.000 1.026 125 S CA 1.392 59.514 58.200 -0.131 0.000 0.972 125 S CB -0.510 62.672 63.200 -0.029 0.000 0.814 125 S HN 0.394 nan 8.310 nan 0.000 0.477 126 L N 1.975 123.028 121.223 -0.284 0.000 2.027 126 L HA 0.126 4.472 4.340 0.010 0.000 0.206 126 L C 2.633 179.299 176.870 -0.340 0.000 1.074 126 L CA 1.576 56.201 54.840 -0.358 0.000 0.745 126 L CB -0.635 41.188 42.059 -0.394 0.000 0.898 126 L HN 0.147 nan 8.230 nan 0.000 0.433 127 R N -0.419 119.845 120.500 -0.393 0.000 2.120 127 R HA -0.022 4.324 4.340 0.010 0.000 0.234 127 R C 1.918 178.065 176.300 -0.255 0.000 1.123 127 R CA 1.182 57.075 56.100 -0.346 0.000 0.975 127 R CB -0.555 29.418 30.300 -0.546 0.000 0.866 127 R HN 0.509 nan 8.270 nan 0.000 0.446 128 A N 0.517 123.190 122.820 -0.244 0.000 2.218 128 A HA 0.200 4.526 4.320 0.010 0.000 0.209 128 A C 2.145 179.643 177.584 -0.142 0.000 1.168 128 A CA 0.826 52.766 52.037 -0.163 0.000 0.804 128 A CB -0.091 18.837 19.000 -0.120 0.000 0.834 128 A HN 0.299 nan 8.150 nan 0.000 0.482 129 A N 0.467 123.176 122.820 -0.184 0.000 1.908 129 A HA 0.070 4.395 4.320 0.010 0.000 0.218 129 A C 2.477 179.971 177.584 -0.149 0.000 1.181 129 A CA 2.060 53.985 52.037 -0.186 0.000 0.627 129 A CB -0.990 17.843 19.000 -0.279 0.000 0.818 129 A HN 1.032 nan 8.150 nan 0.000 0.445 130 A N -0.238 122.500 122.820 -0.138 0.000 1.883 130 A HA 0.090 4.416 4.320 0.010 0.000 0.217 130 A C 2.518 180.053 177.584 -0.081 0.000 1.186 130 A CA 2.443 54.418 52.037 -0.103 0.000 0.624 130 A CB -1.048 17.900 19.000 -0.086 0.000 0.822 130 A HN 1.133 nan 8.150 nan 0.000 0.444 131 A N -0.802 121.972 122.820 -0.077 0.000 1.929 131 A HA 0.148 4.473 4.320 0.010 0.000 0.216 131 A C 2.017 179.569 177.584 -0.053 0.000 1.176 131 A CA 1.306 53.308 52.037 -0.059 0.000 0.628 131 A CB -0.401 18.566 19.000 -0.054 0.000 0.816 131 A HN 0.458 nan 8.150 nan 0.000 0.444 132 L N -0.903 120.284 121.223 -0.060 0.000 2.529 132 L HA 0.080 4.426 4.340 0.010 0.000 0.223 132 L C -0.099 176.742 176.870 -0.048 0.000 1.113 132 L CA 0.076 54.889 54.840 -0.046 0.000 0.861 132 L CB -0.483 41.553 42.059 -0.037 0.000 1.012 132 L HN 0.408 nan 8.230 nan 0.000 0.461 133 E N 0.648 120.807 120.200 -0.068 0.000 2.197 133 E HA -0.181 4.175 4.350 0.010 0.000 0.184 133 E C -2.050 174.512 176.600 -0.064 0.000 1.439 133 E CA -0.359 55.997 56.400 -0.074 0.000 0.688 133 E CB -1.291 28.374 29.700 -0.059 0.000 1.090 133 E HN 0.381 nan 8.360 nan 0.000 0.341 134 P HA -0.092 nan 4.420 nan 0.000 0.274 134 P C 0.318 177.563 177.300 -0.092 0.000 1.237 134 P CA 0.056 63.129 63.100 -0.045 0.000 0.793 134 P CB 1.036 32.705 31.700 -0.052 0.000 0.977 135 Q N 0.811 120.585 119.800 -0.043 0.000 2.187 135 Q HA 0.054 4.400 4.340 0.010 0.000 0.199 135 Q C -0.218 175.548 176.000 -0.390 0.000 0.957 135 Q CA 1.031 56.763 55.803 -0.118 0.000 0.857 135 Q CB 0.270 29.063 28.738 0.091 0.000 0.929 135 Q HN 0.278 nan 8.270 nan 0.000 0.453 136 V N 1.155 120.737 119.914 -0.553 0.000 2.841 136 V HA 0.392 4.518 4.120 0.010 0.000 0.310 136 V C -1.441 174.425 176.094 -0.381 0.000 1.090 136 V CA -0.914 60.926 62.300 -0.767 0.000 0.930 136 V CB 1.941 32.783 31.823 -1.635 0.000 1.014 136 V HN 0.249 nan 8.190 nan 0.000 0.425 137 L N 5.711 126.796 121.223 -0.230 0.000 2.362 137 L HA 0.741 5.087 4.340 0.010 0.000 0.275 137 L C -1.033 175.954 176.870 0.195 0.000 0.998 137 L CA 0.037 54.840 54.840 -0.060 0.000 0.820 137 L CB 1.610 43.517 42.059 -0.254 0.000 1.270 137 L HN 0.581 nan 8.230 nan 0.000 0.415 138 I N 3.708 124.405 120.570 0.211 0.000 2.418 138 I HA 0.431 4.607 4.170 0.010 0.000 0.287 138 I C -0.521 175.770 176.117 0.290 0.000 1.008 138 I CA -0.277 61.189 61.300 0.278 0.000 1.104 138 I CB 1.966 40.095 38.000 0.215 0.000 1.264 138 I HN 0.542 nan 8.210 nan 0.000 0.438 139 S N 7.150 123.069 115.700 0.363 0.000 2.530 139 S HA 0.592 5.067 4.470 0.010 0.000 0.322 139 S C -0.299 174.482 174.600 0.302 0.000 1.085 139 S CA -0.475 57.938 58.200 0.356 0.000 1.096 139 S CB 0.918 64.426 63.200 0.514 0.000 0.988 139 S HN 0.356 nan 8.310 nan 0.000 0.466 140 I N 2.470 123.230 120.570 0.317 0.000 2.312 140 I HA 0.446 4.622 4.170 0.010 0.000 0.290 140 I C 0.639 177.066 176.117 0.517 0.000 1.008 140 I CA -0.526 60.988 61.300 0.357 0.000 1.226 140 I CB 1.109 39.254 38.000 0.241 0.000 1.371 140 I HN 0.866 nan 8.210 nan 0.000 0.468 141 A N 6.644 129.750 122.820 0.477 0.000 2.578 141 A HA -0.107 4.219 4.320 0.010 0.000 0.298 141 A C -2.277 175.543 177.584 0.393 0.000 1.472 141 A CA -0.561 51.740 52.037 0.442 0.000 0.734 141 A CB -1.823 17.487 19.000 0.515 0.000 1.091 141 A HN 0.521 nan 8.150 nan 0.000 0.426 142 P HA 0.171 nan 4.420 nan 0.000 0.263 142 P C -2.355 175.238 177.300 0.488 0.000 1.195 142 P CA -0.926 62.435 63.100 0.436 0.000 0.762 142 P CB 0.068 32.060 31.700 0.486 0.000 0.799 143 P HA 0.058 nan 4.420 nan 0.000 0.231 143 P C 0.222 177.598 177.300 0.128 0.000 1.756 143 P CA 0.103 63.420 63.100 0.361 0.000 0.990 143 P CB -0.531 31.456 31.700 0.479 0.000 1.973 144 A N 0.949 123.827 122.820 0.098 0.000 2.483 144 A HA 0.461 4.787 4.320 0.010 0.000 0.238 144 A C 1.603 179.040 177.584 -0.244 0.000 1.070 144 A CA 0.709 52.581 52.037 -0.273 0.000 0.770 144 A CB -0.731 18.283 19.000 0.024 0.000 1.008 144 A HN 0.539 nan 8.150 nan 0.000 0.497 145 G N 0.632 109.220 108.800 -0.353 0.000 2.241 145 G HA2 -0.247 3.719 3.960 0.010 0.000 0.244 145 G HA3 -0.247 3.719 3.960 0.010 0.000 0.244 145 G C 1.061 175.775 174.900 -0.309 0.000 0.998 145 G CA 0.956 45.904 45.100 -0.254 0.000 0.621 145 G HN 0.956 nan 8.290 nan 0.000 0.519 146 R N -1.126 119.133 120.500 -0.401 0.000 2.383 146 R HA 0.417 4.763 4.340 0.010 0.000 0.205 146 R C 0.233 176.059 176.300 -0.790 0.000 0.875 146 R CA 0.320 56.089 56.100 -0.551 0.000 1.039 146 R CB 0.220 30.187 30.300 -0.556 0.000 1.267 146 R HN 0.444 nan 8.270 nan 0.000 0.635 147 W N -0.320 120.635 121.300 -0.575 0.000 2.736 147 W HA 0.340 5.005 4.660 0.008 0.000 0.355 147 W C -0.759 175.334 176.519 -0.711 0.000 1.102 147 W CA -1.050 55.867 57.345 -0.713 0.000 1.164 147 W CB 0.936 29.713 29.460 -1.138 0.000 1.422 147 W HN -0.112 nan 8.180 nan 0.000 0.572 148 D N 0.903 121.276 120.400 -0.046 0.000 2.316 148 D HA 0.211 4.857 4.640 0.010 0.000 0.245 148 D C -0.238 176.241 176.300 0.300 0.000 1.171 148 D CA -0.005 54.005 54.000 0.016 0.000 0.856 148 D CB 0.225 41.094 40.800 0.115 0.000 1.090 148 D HN 0.350 nan 8.370 nan 0.000 0.476 149 F N 1.715 121.670 119.950 0.008 0.000 2.641 149 F HA 0.084 4.617 4.527 0.009 0.000 0.302 149 F C 1.162 177.020 175.800 0.097 0.000 1.098 149 F CA -0.853 57.145 58.000 -0.003 0.000 1.318 149 F CB 0.325 39.108 39.000 -0.362 0.000 1.035 149 F HN 0.268 nan 8.300 nan 0.000 0.551 150 S N -0.449 115.399 115.700 0.247 0.000 2.585 150 S HA 0.045 4.521 4.470 0.010 0.000 0.273 150 S C 0.406 175.099 174.600 0.156 0.000 1.339 150 S CA -0.564 57.755 58.200 0.199 0.000 1.028 150 S CB 1.120 64.399 63.200 0.131 0.000 0.906 150 S HN 0.375 nan 8.310 nan 0.000 0.528 151 D N -0.008 120.471 120.400 0.132 0.000 2.689 151 D HA -0.150 4.496 4.640 0.010 0.000 0.237 151 D C -0.699 175.633 176.300 0.054 0.000 1.148 151 D CA 0.509 54.558 54.000 0.081 0.000 0.656 151 D CB -1.419 39.416 40.800 0.058 0.000 1.050 151 D HN 0.443 nan 8.370 nan 0.000 0.426 152 V N 0.883 120.837 119.914 0.067 0.000 2.732 152 V HA 0.458 4.583 4.120 0.010 0.000 0.310 152 V C 0.718 176.781 176.094 -0.050 0.000 1.053 152 V CA -0.399 61.895 62.300 -0.010 0.000 0.957 152 V CB 2.066 33.880 31.823 -0.014 0.000 1.018 152 V HN 0.124 nan 8.190 nan 0.000 0.452 153 Q N 3.947 123.675 119.800 -0.120 0.000 3.122 153 Q HA 0.310 4.656 4.340 0.010 0.000 0.282 153 Q C -2.546 173.322 176.000 -0.220 0.000 0.947 153 Q CA -1.443 54.280 55.803 -0.132 0.000 0.812 153 Q CB 1.599 30.283 28.738 -0.090 0.000 1.333 153 Q HN 0.559 nan 8.270 nan 0.000 0.430 154 P HA 0.173 nan 4.420 nan 0.000 0.272 154 P C -2.423 174.691 177.300 -0.310 0.000 1.240 154 P CA -0.978 61.819 63.100 -0.504 0.000 0.791 154 P CB 0.346 31.416 31.700 -1.050 0.000 0.978 155 P HA 0.108 nan 4.420 nan 0.000 0.274 155 P C 0.577 177.762 177.300 -0.190 0.000 1.256 155 P CA -0.273 62.688 63.100 -0.231 0.000 0.795 155 P CB 0.501 32.041 31.700 -0.268 0.000 1.038 156 A N 1.169 123.874 122.820 -0.193 0.000 1.940 156 A HA -0.176 4.150 4.320 0.010 0.000 0.219 156 A C 1.291 178.707 177.584 -0.279 0.000 1.176 156 A CA 1.359 53.294 52.037 -0.170 0.000 0.631 156 A CB -0.971 17.930 19.000 -0.165 0.000 0.814 156 A HN 0.668 nan 8.150 nan 0.000 0.446 157 Q N -1.117 118.349 119.800 -0.556 0.000 2.490 157 Q HA 0.286 4.632 4.340 0.010 0.000 0.226 157 Q C -1.287 174.240 176.000 -0.788 0.000 1.132 157 Q CA -0.319 54.764 55.803 -1.199 0.000 0.928 157 Q CB 0.610 28.201 28.738 -1.913 0.000 1.299 157 Q HN 0.591 nan 8.270 nan 0.000 0.528 158 W N 4.445 125.430 121.300 -0.525 0.000 2.781 158 W HA 0.511 5.177 4.660 0.010 0.000 0.333 158 W C -2.337 174.253 176.519 0.119 0.000 1.047 158 W CA -1.502 55.739 57.345 -0.175 0.000 1.236 158 W CB 1.054 30.429 29.460 -0.142 0.000 1.394 158 W HN 0.392 nan 8.180 nan 0.000 0.466 159 L N 7.064 128.482 121.223 0.325 0.000 2.341 159 L HA 0.782 5.127 4.340 0.010 0.000 0.278 159 L C -1.584 175.267 176.870 -0.032 0.000 1.005 159 L CA -0.774 54.141 54.840 0.125 0.000 0.818 159 L CB 1.859 44.054 42.059 0.228 0.000 1.259 159 L HN 0.153 nan 8.230 nan 0.000 0.418 160 V N 6.485 126.304 119.914 -0.160 0.000 2.495 160 V HA 0.536 4.662 4.120 0.010 0.000 0.298 160 V C -0.193 175.931 176.094 0.051 0.000 1.031 160 V CA -0.393 61.868 62.300 -0.065 0.000 0.871 160 V CB 1.743 33.441 31.823 -0.209 0.000 0.988 160 V HN 0.630 nan 8.190 nan 0.000 0.432 161 I N 4.337 124.994 120.570 0.146 0.000 2.436 161 I HA 0.559 4.735 4.170 0.010 0.000 0.289 161 I C -0.668 175.632 176.117 0.305 0.000 1.010 161 I CA -0.557 60.859 61.300 0.192 0.000 1.098 161 I CB 2.000 40.091 38.000 0.152 0.000 1.266 161 I HN 0.573 nan 8.210 nan 0.000 0.434 162 Q N 4.546 124.528 119.800 0.303 0.000 2.323 162 Q HA 0.578 4.924 4.340 0.010 0.000 0.271 162 Q C -0.581 175.551 176.000 0.221 0.000 1.048 162 Q CA -0.499 55.483 55.803 0.299 0.000 0.792 162 Q CB 2.234 31.151 28.738 0.298 0.000 1.280 162 Q HN 0.746 nan 8.270 nan 0.000 0.441 163 G N 2.408 111.240 108.800 0.054 0.000 2.364 163 G HA2 0.126 4.092 3.960 0.010 0.000 0.267 163 G HA3 0.126 4.092 3.960 0.010 0.000 0.267 163 G C -0.076 174.837 174.900 0.021 0.000 1.233 163 G CA -0.373 44.671 45.100 -0.093 0.000 0.885 163 G HN 0.788 nan 8.290 nan 0.000 0.490 164 D N 1.744 122.185 120.400 0.068 0.000 2.363 164 D HA 0.079 4.725 4.640 0.010 0.000 0.226 164 D C 1.761 178.095 176.300 0.057 0.000 1.020 164 D CA 0.657 54.723 54.000 0.110 0.000 0.892 164 D CB 0.579 41.460 40.800 0.135 0.000 0.900 164 D HN 0.434 nan 8.370 nan 0.000 0.531 165 A N 0.384 123.212 122.820 0.014 0.000 2.616 165 A HA 0.076 4.402 4.320 0.010 0.000 0.294 165 A C 0.228 177.806 177.584 -0.010 0.000 1.091 165 A CA -0.451 51.591 52.037 0.007 0.000 0.971 165 A CB 0.355 19.361 19.000 0.010 0.000 1.222 165 A HN -0.136 nan 8.150 nan 0.000 0.521 166 D N 0.708 121.098 120.400 -0.017 0.000 2.401 166 D HA 0.075 4.721 4.640 0.010 0.000 0.254 166 D C 0.849 177.137 176.300 -0.020 0.000 1.192 166 D CA 0.345 54.340 54.000 -0.008 0.000 0.885 166 D CB 1.166 41.980 40.800 0.023 0.000 1.147 166 D HN 0.392 nan 8.370 nan 0.000 0.478 167 E N 3.544 123.728 120.200 -0.026 0.000 2.400 167 E HA -0.011 4.345 4.350 0.010 0.000 0.195 167 E C 1.400 177.941 176.600 -0.099 0.000 1.012 167 E CA 0.471 56.845 56.400 -0.044 0.000 0.875 167 E CB 0.166 29.858 29.700 -0.014 0.000 0.859 167 E HN 0.460 nan 8.360 nan 0.000 0.498 168 I N 0.001 120.452 120.570 -0.197 0.000 2.512 168 I HA 0.074 4.250 4.170 0.010 0.000 0.247 168 I C 0.487 176.457 176.117 -0.245 0.000 1.094 168 I CA 0.409 61.517 61.300 -0.320 0.000 1.427 168 I CB -0.411 37.134 38.000 -0.759 0.000 1.149 168 I HN -0.142 nan 8.210 nan 0.000 0.438 169 V N 2.994 122.789 119.914 -0.198 0.000 2.394 169 V HA 0.156 4.282 4.120 0.010 0.000 0.282 169 V C -0.204 175.857 176.094 -0.054 0.000 1.031 169 V CA -0.825 61.432 62.300 -0.071 0.000 0.881 169 V CB 1.556 33.415 31.823 0.060 0.000 0.982 169 V HN 0.202 nan 8.190 nan 0.000 0.451 170 D N 7.279 127.638 120.400 -0.069 0.000 2.342 170 D HA 0.162 4.808 4.640 0.010 0.000 0.260 170 D C -1.499 174.725 176.300 -0.126 0.000 1.278 170 D CA -1.858 52.096 54.000 -0.077 0.000 0.910 170 D CB 1.811 42.569 40.800 -0.070 0.000 1.079 170 D HN 0.218 nan 8.370 nan 0.000 0.496 171 P HA -0.197 nan 4.420 nan 0.000 0.216 171 P C 1.166 178.027 177.300 -0.733 0.000 1.153 171 P CA 1.147 63.987 63.100 -0.434 0.000 0.858 171 P CB 0.294 31.870 31.700 -0.206 0.000 0.789 172 Q N -0.277 119.360 119.800 -0.272 0.000 2.170 172 Q HA -0.093 4.253 4.340 0.010 0.000 0.203 172 Q C 1.999 177.967 176.000 -0.055 0.000 0.976 172 Q CA 1.802 57.557 55.803 -0.080 0.000 0.858 172 Q CB -1.266 27.498 28.738 0.044 0.000 0.907 172 Q HN 0.134 nan 8.270 nan 0.000 0.433 173 A N -0.916 121.861 122.820 -0.072 0.000 1.930 173 A HA -0.095 4.231 4.320 0.010 0.000 0.217 173 A C 2.206 179.849 177.584 0.099 0.000 1.175 173 A CA 1.467 53.508 52.037 0.007 0.000 0.627 173 A CB -0.628 18.354 19.000 -0.030 0.000 0.815 173 A HN 0.250 nan 8.150 nan 0.000 0.443 174 V N -0.955 118.966 119.914 0.011 0.000 2.270 174 V HA -0.256 3.869 4.120 0.010 0.000 0.245 174 V C 2.437 178.697 176.094 0.276 0.000 1.043 174 V CA 1.919 64.349 62.300 0.216 0.000 1.014 174 V CB -1.140 30.700 31.823 0.029 0.000 0.645 174 V HN 0.648 nan 8.190 nan 0.000 0.447 175 Y N 0.594 121.007 120.300 0.188 0.000 2.224 175 Y HA -0.161 4.395 4.550 0.010 0.000 0.289 175 Y C 2.449 178.414 175.900 0.109 0.000 1.146 175 Y CA 0.783 58.946 58.100 0.104 0.000 1.182 175 Y CB -1.181 37.319 38.460 0.067 0.000 0.983 175 Y HN 0.313 nan 8.280 nan 0.000 0.524 176 D N -1.253 119.306 120.400 0.265 0.000 2.178 176 D HA -0.185 4.461 4.640 0.010 0.000 0.201 176 D C 1.894 178.348 176.300 0.257 0.000 0.980 176 D CA 1.077 55.203 54.000 0.210 0.000 0.842 176 D CB -0.568 40.330 40.800 0.163 0.000 0.948 176 D HN 0.521 nan 8.370 nan 0.000 0.472 177 W N 1.272 122.647 121.300 0.125 0.000 2.441 177 W HA 0.041 4.707 4.660 0.010 0.000 0.302 177 W C 1.774 178.388 176.519 0.160 0.000 1.191 177 W CA 0.647 58.084 57.345 0.153 0.000 1.327 177 W CB -0.622 28.963 29.460 0.209 0.000 1.128 177 W HN -0.133 nan 8.180 nan 0.000 0.522 178 L N 1.343 122.454 121.223 -0.188 0.000 2.131 178 L HA -0.193 4.153 4.340 0.010 0.000 0.210 178 L C 2.433 179.179 176.870 -0.205 0.000 1.092 178 L CA 2.046 56.624 54.840 -0.437 0.000 0.759 178 L CB -1.052 40.828 42.059 -0.298 0.000 0.903 178 L HN 0.218 nan 8.230 nan 0.000 0.435 179 E N -0.343 119.827 120.200 -0.050 0.000 2.478 179 E HA -0.153 4.202 4.350 0.010 0.000 0.198 179 E C 1.533 178.127 176.600 -0.010 0.000 1.046 179 E CA 1.309 57.697 56.400 -0.020 0.000 0.870 179 E CB -0.242 29.474 29.700 0.028 0.000 0.818 179 E HN 0.501 nan 8.360 nan 0.000 0.527 180 T N -1.298 113.252 114.554 -0.007 0.000 3.040 180 T HA 0.222 4.578 4.350 0.010 0.000 0.250 180 T C 0.737 175.445 174.700 0.013 0.000 1.058 180 T CA -0.436 61.682 62.100 0.030 0.000 0.988 180 T CB -0.164 68.762 68.868 0.097 0.000 0.993 180 T HN 0.020 nan 8.240 nan 0.000 0.519 181 L N 1.834 123.028 121.223 -0.048 0.000 2.397 181 L HA 0.371 4.717 4.340 0.010 0.000 0.271 181 L C 1.460 178.325 176.870 -0.009 0.000 1.148 181 L CA -0.451 54.374 54.840 -0.026 0.000 0.825 181 L CB 0.854 42.863 42.059 -0.084 0.000 1.117 181 L HN 0.164 nan 8.230 nan 0.000 0.456 182 E N 0.924 121.135 120.200 0.018 0.000 2.204 182 E HA -0.110 4.246 4.350 0.010 0.000 0.194 182 E C -0.082 176.523 176.600 0.009 0.000 0.989 182 E CA 0.797 57.206 56.400 0.015 0.000 0.824 182 E CB 0.212 29.925 29.700 0.023 0.000 0.756 182 E HN 0.473 nan 8.360 nan 0.000 0.477 183 Q N 1.118 120.930 119.800 0.020 0.000 2.401 183 Q HA 0.191 4.537 4.340 0.010 0.000 0.260 183 Q C -1.118 174.888 176.000 0.011 0.000 1.034 183 Q CA -0.124 55.692 55.803 0.022 0.000 0.737 183 Q CB 1.611 30.374 28.738 0.042 0.000 1.227 183 Q HN 0.162 nan 8.270 nan 0.000 0.488 184 Q N 4.297 124.072 119.800 -0.041 0.000 2.288 184 Q HA 0.274 4.620 4.340 0.010 0.000 0.258 184 Q C -1.941 173.971 176.000 -0.148 0.000 0.957 184 Q CA -1.311 54.419 55.803 -0.122 0.000 0.919 184 Q CB 0.834 29.502 28.738 -0.118 0.000 1.185 184 Q HN 0.246 nan 8.270 nan 0.000 0.408 185 P HA 0.063 nan 4.420 nan 0.000 0.274 185 P C -0.773 176.373 177.300 -0.257 0.000 1.237 185 P CA -0.343 62.536 63.100 -0.369 0.000 0.793 185 P CB 0.707 31.726 31.700 -1.135 0.000 0.977 186 T N 1.743 116.234 114.554 -0.104 0.000 2.928 186 T HA 0.193 4.549 4.350 0.010 0.000 0.305 186 T C 0.151 174.774 174.700 -0.127 0.000 1.035 186 T CA 0.374 62.440 62.100 -0.058 0.000 1.145 186 T CB -0.202 68.681 68.868 0.024 0.000 0.963 186 T HN 0.288 nan 8.240 nan 0.000 0.545 187 L N 5.022 126.185 121.223 -0.100 0.000 2.385 187 L HA 0.678 5.024 4.340 0.010 0.000 0.273 187 L C -1.147 175.706 176.870 -0.028 0.000 0.990 187 L CA -0.592 54.202 54.840 -0.077 0.000 0.821 187 L CB 1.885 43.889 42.059 -0.092 0.000 1.279 187 L HN 0.426 nan 8.230 nan 0.000 0.412 188 V N 5.768 125.694 119.914 0.020 0.000 2.350 188 V HA 0.543 4.669 4.120 0.010 0.000 0.285 188 V C -0.078 176.069 176.094 0.089 0.000 1.014 188 V CA -0.568 61.757 62.300 0.043 0.000 0.831 188 V CB 1.455 33.312 31.823 0.057 0.000 1.000 188 V HN 0.679 nan 8.190 nan 0.000 0.433 189 R N 5.231 125.767 120.500 0.059 0.000 2.229 189 R HA 0.591 4.937 4.340 0.010 0.000 0.328 189 R C -0.577 175.779 176.300 0.092 0.000 1.009 189 R CA -0.320 55.838 56.100 0.097 0.000 0.864 189 R CB 1.285 31.588 30.300 0.005 0.000 1.085 189 R HN 0.615 nan 8.270 nan 0.000 0.453 190 M N 5.781 125.459 119.600 0.129 0.000 2.063 190 M HA 0.282 4.767 4.480 0.010 0.000 0.348 190 M C -2.040 174.307 176.300 0.079 0.000 1.180 190 M CA -2.012 53.355 55.300 0.111 0.000 1.059 190 M CB 1.613 34.317 32.600 0.173 0.000 1.544 190 M HN 0.221 nan 8.290 nan 0.000 0.447 191 P HA -0.031 nan 4.420 nan 0.000 0.269 191 P C -0.570 176.755 177.300 0.042 0.000 1.209 191 P CA 0.258 63.386 63.100 0.048 0.000 0.776 191 P CB 0.417 32.138 31.700 0.036 0.000 0.876 192 D N -0.940 119.482 120.400 0.036 0.000 2.737 192 D HA -0.127 4.519 4.640 0.010 0.000 0.233 192 D C -0.427 175.889 176.300 0.026 0.000 1.155 192 D CA 1.269 55.288 54.000 0.032 0.000 0.667 192 D CB -1.980 38.842 40.800 0.036 0.000 1.060 192 D HN 0.366 nan 8.370 nan 0.000 0.427 193 T N 0.109 114.662 114.554 -0.001 0.000 2.771 193 T HA 0.441 4.797 4.350 0.010 0.000 0.281 193 T C 0.712 175.327 174.700 -0.141 0.000 0.982 193 T CA -0.481 61.583 62.100 -0.060 0.000 0.978 193 T CB 1.759 70.575 68.868 -0.086 0.000 0.930 193 T HN 0.197 nan 8.240 nan 0.000 0.447 194 S N 1.876 117.509 115.700 -0.112 0.000 2.634 194 S HA 0.160 4.636 4.470 0.010 0.000 0.261 194 S C 1.230 175.686 174.600 -0.241 0.000 1.271 194 S CA -0.230 57.922 58.200 -0.081 0.000 0.985 194 S CB 0.371 63.608 63.200 0.062 0.000 0.968 194 S HN 0.800 nan 8.310 nan 0.000 0.568 195 H N 0.425 119.367 119.070 -0.213 0.000 2.387 195 H HA -0.028 4.533 4.556 0.009 0.000 0.299 195 H C 0.555 175.725 175.328 -0.264 0.000 1.099 195 H CA 1.974 57.837 56.048 -0.308 0.000 1.315 195 H CB -0.310 29.211 29.762 -0.403 0.000 1.380 195 H HN 0.623 nan 8.280 nan 0.000 0.513 196 F N -0.991 119.046 119.950 0.145 0.000 2.639 196 F HA 0.175 4.707 4.527 0.009 0.000 0.300 196 F C -0.123 175.847 175.800 0.285 0.000 1.109 196 F CA -0.289 57.855 58.000 0.241 0.000 1.335 196 F CB -0.372 38.793 39.000 0.275 0.000 1.014 196 F HN -0.065 nan 8.300 nan 0.000 0.537 197 F N -0.579 119.443 119.950 0.120 0.000 3.027 197 F HA -0.306 4.227 4.527 0.009 0.000 0.276 197 F C 0.799 176.674 175.800 0.125 0.000 0.967 197 F CA 0.012 58.060 58.000 0.080 0.000 0.929 197 F CB -2.687 36.297 39.000 -0.026 0.000 0.873 197 F HN 0.154 nan 8.300 nan 0.000 0.787 198 H N 2.694 121.877 119.070 0.187 0.000 3.107 198 H HA 0.274 4.835 4.556 0.009 0.000 0.301 198 H C 1.160 176.555 175.328 0.111 0.000 0.981 198 H CA 0.415 56.551 56.048 0.147 0.000 1.443 198 H CB 0.462 30.299 29.762 0.127 0.000 1.479 198 H HN 0.235 nan 8.280 nan 0.000 0.564 199 R N 3.147 123.455 120.500 -0.320 0.000 3.758 199 R HA -0.173 4.172 4.340 0.010 0.000 0.299 199 R C -0.258 176.028 176.300 -0.023 0.000 1.182 199 R CA 0.958 56.931 56.100 -0.212 0.000 0.809 199 R CB -1.461 28.688 30.300 -0.252 0.000 1.249 199 R HN 0.749 nan 8.270 nan 0.000 0.497 200 K N -0.213 120.220 120.400 0.055 0.000 2.562 200 K HA 0.287 4.613 4.320 0.010 0.000 0.201 200 K C 1.606 178.277 176.600 0.119 0.000 1.131 200 K CA -0.176 56.181 56.287 0.116 0.000 1.059 200 K CB 0.471 33.089 32.500 0.196 0.000 0.913 200 K HN 0.104 nan 8.250 nan 0.000 0.563 201 L N 0.588 121.847 121.223 0.060 0.000 2.131 201 L HA -0.051 4.294 4.340 0.010 0.000 0.210 201 L C 2.292 179.147 176.870 -0.025 0.000 1.092 201 L CA 1.260 56.099 54.840 -0.003 0.000 0.759 201 L CB -0.314 41.735 42.059 -0.016 0.000 0.903 201 L HN 0.155 nan 8.230 nan 0.000 0.435 202 I N 0.037 120.603 120.570 -0.007 0.000 2.353 202 I HA -0.277 3.898 4.170 0.010 0.000 0.248 202 I C 1.645 177.760 176.117 -0.003 0.000 1.119 202 I CA 1.573 62.867 61.300 -0.009 0.000 1.417 202 I CB 0.042 38.038 38.000 -0.006 0.000 1.078 202 I HN 0.261 nan 8.210 nan 0.000 0.421 203 D N 0.646 121.056 120.400 0.018 0.000 2.144 203 D HA -0.196 4.450 4.640 0.010 0.000 0.200 203 D C 1.915 178.227 176.300 0.020 0.000 0.978 203 D CA 1.036 55.054 54.000 0.030 0.000 0.833 203 D CB -0.127 40.712 40.800 0.065 0.000 0.961 203 D HN 0.275 nan 8.370 nan 0.000 0.470 204 L N 0.832 122.050 121.223 -0.008 0.000 2.046 204 L HA -0.095 4.251 4.340 0.010 0.000 0.208 204 L C 2.093 178.906 176.870 -0.095 0.000 1.077 204 L CA 1.675 56.446 54.840 -0.115 0.000 0.747 204 L CB -0.363 41.479 42.059 -0.361 0.000 0.896 204 L HN -0.126 nan 8.230 nan 0.000 0.432 205 R N -0.556 119.901 120.500 -0.071 0.000 2.083 205 R HA -0.159 4.187 4.340 0.010 0.000 0.237 205 R C 2.164 178.457 176.300 -0.012 0.000 1.137 205 R CA 1.633 57.708 56.100 -0.041 0.000 0.951 205 R CB -0.900 29.382 30.300 -0.029 0.000 0.851 205 R HN 0.564 nan 8.270 nan 0.000 0.434 206 G N -0.168 108.629 108.800 -0.005 0.000 2.418 206 G HA2 -0.266 3.700 3.960 0.010 0.000 0.217 206 G HA3 -0.266 3.700 3.960 0.010 0.000 0.217 206 G C 1.520 176.438 174.900 0.030 0.000 1.158 206 G CA 0.794 45.899 45.100 0.009 0.000 0.771 206 G HN 0.501 nan 8.290 nan 0.000 0.545 207 A N 0.456 123.289 122.820 0.022 0.000 1.902 207 A HA 0.110 4.436 4.320 0.010 0.000 0.217 207 A C 2.444 180.047 177.584 0.031 0.000 1.181 207 A CA 1.253 53.313 52.037 0.039 0.000 0.623 207 A CB -0.373 18.650 19.000 0.038 0.000 0.818 207 A HN 0.359 nan 8.150 nan 0.000 0.443 208 L N -1.030 120.199 121.223 0.010 0.000 2.027 208 L HA -0.238 4.108 4.340 0.010 0.000 0.206 208 L C 2.944 179.827 176.870 0.023 0.000 1.074 208 L CA 1.623 56.473 54.840 0.016 0.000 0.745 208 L CB -0.584 41.484 42.059 0.015 0.000 0.898 208 L HN 0.466 nan 8.230 nan 0.000 0.433 209 Q N -1.111 118.709 119.800 0.033 0.000 2.084 209 Q HA -0.266 4.080 4.340 0.010 0.000 0.202 209 Q C 2.166 178.173 176.000 0.012 0.000 0.978 209 Q CA 1.810 57.635 55.803 0.037 0.000 0.844 209 Q CB -0.211 28.551 28.738 0.040 0.000 0.898 209 Q HN 0.487 nan 8.270 nan 0.000 0.426 210 H N -0.302 118.729 119.070 -0.065 0.000 2.423 210 H HA -0.025 4.537 4.556 0.010 0.000 0.297 210 H C 1.895 177.118 175.328 -0.176 0.000 1.075 210 H CA 1.655 57.645 56.048 -0.098 0.000 1.342 210 H CB -0.295 29.421 29.762 -0.077 0.000 1.395 210 H HN 0.276 nan 8.280 nan 0.000 0.530 211 G N -0.174 108.496 108.800 -0.217 0.000 2.422 211 G HA2 -0.174 3.792 3.960 0.010 0.000 0.218 211 G HA3 -0.174 3.792 3.960 0.010 0.000 0.218 211 G C 1.528 176.006 174.900 -0.704 0.000 1.140 211 G CA 1.287 46.153 45.100 -0.391 0.000 0.775 211 G HN 0.492 nan 8.290 nan 0.000 0.545 212 V N -1.643 118.002 119.914 -0.447 0.000 3.660 212 V HA 0.332 4.457 4.120 0.010 0.000 0.276 212 V C 2.335 178.271 176.094 -0.263 0.000 1.317 212 V CA 0.868 62.908 62.300 -0.433 0.000 1.097 212 V CB 0.059 31.942 31.823 0.100 0.000 0.863 212 V HN 0.196 nan 8.190 nan 0.000 0.438 213 R N 2.274 122.620 120.500 -0.256 0.000 2.159 213 R HA -0.197 4.148 4.340 0.010 0.000 0.249 213 R C 2.268 178.499 176.300 -0.114 0.000 1.136 213 R CA 2.592 58.608 56.100 -0.139 0.000 0.951 213 R CB -0.758 29.434 30.300 -0.179 0.000 0.876 213 R HN 0.522 nan 8.270 nan 0.000 0.440 214 R N -1.160 119.175 120.500 -0.276 0.000 2.316 214 R HA -0.061 4.285 4.340 0.010 0.000 0.202 214 R C 0.746 177.096 176.300 0.083 0.000 1.029 214 R CA 0.854 56.872 56.100 -0.137 0.000 1.018 214 R CB -0.018 30.168 30.300 -0.191 0.000 0.888 214 R HN 0.369 nan 8.270 nan 0.000 0.471 215 W N 0.418 121.752 121.300 0.056 0.000 3.278 215 W HA 0.223 4.889 4.660 0.009 0.000 0.308 215 W C -0.120 176.568 176.519 0.282 0.000 1.253 215 W CA -0.705 56.692 57.345 0.086 0.000 1.759 215 W CB -0.297 29.117 29.460 -0.077 0.000 1.093 215 W HN -0.071 nan 8.180 nan 0.000 0.648 216 L N 4.417 125.901 121.223 0.436 0.000 2.477 216 L HA 0.002 4.348 4.340 0.010 0.000 0.272 216 L C -0.219 176.791 176.870 0.232 0.000 1.157 216 L CA -0.861 54.186 54.840 0.344 0.000 0.889 216 L CB 0.507 42.672 42.059 0.177 0.000 1.158 216 L HN -0.307 nan 8.230 nan 0.000 0.473 217 P HA -0.083 nan 4.420 nan 0.000 0.220 217 P C 0.215 177.558 177.300 0.071 0.000 1.148 217 P CA 0.750 63.928 63.100 0.129 0.000 0.803 217 P CB 0.371 32.135 31.700 0.107 0.000 0.782 218 A N -0.316 122.531 122.820 0.046 0.000 2.337 218 A HA 0.535 4.860 4.320 0.010 0.000 0.331 218 A C -0.147 177.453 177.584 0.026 0.000 1.137 218 A CA -0.344 51.707 52.037 0.023 0.000 0.807 218 A CB 0.470 19.469 19.000 -0.002 0.000 1.250 218 A HN -0.078 nan 8.150 nan 0.000 0.468 219 T N 4.646 119.212 114.554 0.020 0.000 2.752 219 T HA 0.405 4.761 4.350 0.010 0.000 0.295 219 T C -1.484 173.222 174.700 0.010 0.000 0.923 219 T CA -0.392 61.719 62.100 0.018 0.000 1.112 219 T CB -0.015 68.861 68.868 0.015 0.000 0.884 219 T HN 0.663 nan 8.240 nan 0.000 0.525 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.103 63.100 0.005 0.000 0.800 220 P CB 0.000 31.705 31.700 0.008 0.000 0.726