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 3h6i_1_I DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.311 177.300 0.018 0.000 1.155 9 P CA 0.000 63.104 63.100 0.007 0.000 0.800 9 P CB 0.000 31.706 31.700 0.010 0.000 0.726 10 E N 0.280 120.493 120.200 0.022 0.000 2.112 10 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 10 E C 1.732 178.353 176.600 0.034 0.000 0.979 10 E CA 0.938 57.357 56.400 0.032 0.000 0.814 10 E CB 0.275 29.992 29.700 0.028 0.000 0.762 10 E HN 0.469 nan 8.360 nan 0.000 0.460 11 Q N 0.053 119.866 119.800 0.023 0.000 2.187 11 Q HA -0.033 4.307 4.340 -0.000 0.000 0.199 11 Q C 2.038 178.047 176.000 0.015 0.000 0.957 11 Q CA 0.845 56.660 55.803 0.020 0.000 0.857 11 Q CB 0.081 28.827 28.738 0.012 0.000 0.929 11 Q HN 0.167 nan 8.270 nan 0.000 0.453 12 A N 0.733 123.555 122.820 0.003 0.000 1.877 12 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 12 A C 2.013 179.581 177.584 -0.027 0.000 1.186 12 A CA 1.280 53.304 52.037 -0.022 0.000 0.620 12 A CB -0.536 18.442 19.000 -0.036 0.000 0.822 12 A HN 0.412 nan 8.150 nan 0.000 0.443 13 M N -1.473 118.135 119.600 0.014 0.000 2.279 13 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 13 M C 2.362 178.765 176.300 0.172 0.000 1.062 13 M CA 1.292 56.646 55.300 0.089 0.000 1.099 13 M CB -0.237 32.454 32.600 0.152 0.000 1.394 13 M HN 0.468 nan 8.290 nan 0.000 0.426 14 R N -0.123 120.442 120.500 0.110 0.000 2.093 14 R HA -0.086 4.253 4.340 -0.000 0.000 0.224 14 R C 1.769 178.120 176.300 0.086 0.000 1.101 14 R CA 1.116 57.282 56.100 0.110 0.000 0.979 14 R CB 0.071 30.414 30.300 0.072 0.000 0.877 14 R HN 0.434 nan 8.270 nan 0.000 0.441 15 E N -0.154 120.073 120.200 0.045 0.000 2.106 15 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 15 E C 2.093 178.700 176.600 0.010 0.000 0.984 15 E CA 0.927 57.339 56.400 0.018 0.000 0.806 15 E CB 0.107 29.806 29.700 -0.001 0.000 0.750 15 E HN 0.275 nan 8.360 nan 0.000 0.458 16 R N 0.344 120.843 120.500 -0.001 0.000 2.075 16 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 16 R C 2.538 178.911 176.300 0.122 0.000 1.126 16 R CA 1.187 57.268 56.100 -0.033 0.000 0.963 16 R CB -0.148 29.975 30.300 -0.295 0.000 0.858 16 R HN -0.023 nan 8.270 nan 0.000 0.435 17 S N 0.751 116.611 115.700 0.268 0.000 2.382 17 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 17 S C 1.663 176.226 174.600 -0.062 0.000 1.027 17 S CA 1.116 59.468 58.200 0.253 0.000 0.991 17 S CB -0.073 63.346 63.200 0.364 0.000 0.823 17 S HN 0.272 nan 8.310 nan 0.000 0.469 18 E N 1.107 121.306 120.200 -0.002 0.000 2.072 18 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 18 E C 2.098 178.655 176.600 -0.071 0.000 0.982 18 E CA 0.390 56.770 56.400 -0.033 0.000 0.803 18 E CB -0.503 29.198 29.700 0.002 0.000 0.755 18 E HN 0.427 nan 8.360 nan 0.000 0.453 19 L N 0.469 121.656 121.223 -0.060 0.000 2.042 19 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 19 L C 2.229 179.042 176.870 -0.094 0.000 1.076 19 L CA 1.588 56.395 54.840 -0.055 0.000 0.749 19 L CB -0.195 41.845 42.059 -0.031 0.000 0.893 19 L HN 0.061 nan 8.230 nan 0.000 0.432 20 A N -0.375 122.332 122.820 -0.188 0.000 1.872 20 A HA -0.214 4.106 4.320 -0.000 0.000 0.214 20 A C 2.424 179.806 177.584 -0.336 0.000 1.187 20 A CA 1.434 53.288 52.037 -0.305 0.000 0.614 20 A CB -0.632 18.003 19.000 -0.608 0.000 0.826 20 A HN 0.431 nan 8.150 nan 0.000 0.442 21 R N 0.017 120.263 120.500 -0.423 0.000 2.105 21 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 21 R C 1.993 178.248 176.300 -0.075 0.000 1.135 21 R CA 1.863 57.844 56.100 -0.199 0.000 0.967 21 R CB -0.207 30.028 30.300 -0.108 0.000 0.861 21 R HN 0.531 nan 8.270 nan 0.000 0.442 22 K N -1.153 119.204 120.400 -0.070 0.000 2.103 22 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 22 K C 2.007 178.597 176.600 -0.017 0.000 1.052 22 K CA 1.202 57.471 56.287 -0.030 0.000 0.945 22 K CB -0.165 32.320 32.500 -0.025 0.000 0.722 22 K HN 0.306 nan 8.250 nan 0.000 0.443 23 G N 1.177 109.963 108.800 -0.024 0.000 2.408 23 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 23 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 23 G C 1.472 176.385 174.900 0.022 0.000 1.150 23 G CA 0.507 45.607 45.100 -0.000 0.000 0.776 23 G HN 0.119 nan 8.290 nan 0.000 0.542 24 I N 1.242 121.823 120.570 0.018 0.000 2.286 24 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 24 I C 3.196 179.336 176.117 0.038 0.000 1.104 24 I CA 0.857 62.184 61.300 0.045 0.000 1.397 24 I CB -0.110 37.926 38.000 0.059 0.000 1.072 24 I HN 0.206 nan 8.210 nan 0.000 0.417 25 A N 0.573 123.407 122.820 0.024 0.000 1.969 25 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 25 A C 2.424 180.021 177.584 0.022 0.000 1.169 25 A CA 1.378 53.428 52.037 0.022 0.000 0.635 25 A CB -0.577 18.432 19.000 0.015 0.000 0.810 25 A HN 0.335 nan 8.150 nan 0.000 0.445 26 R N -0.613 119.900 120.500 0.022 0.000 2.193 26 R HA 0.170 4.510 4.340 -0.000 0.000 0.213 26 R C 0.955 177.275 176.300 0.034 0.000 1.055 26 R CA 0.655 56.769 56.100 0.023 0.000 0.995 26 R CB -0.208 30.103 30.300 0.019 0.000 0.893 26 R HN 0.496 nan 8.270 nan 0.000 0.459 27 A N 1.210 124.058 122.820 0.047 0.000 2.257 27 A HA 0.296 4.616 4.320 -0.000 0.000 0.289 27 A C -0.403 177.214 177.584 0.055 0.000 1.095 27 A CA -0.566 51.510 52.037 0.065 0.000 0.836 27 A CB 0.495 19.556 19.000 0.101 0.000 1.111 27 A HN 0.062 nan 8.150 nan 0.000 0.497 28 K N 0.583 121.021 120.400 0.064 0.000 2.230 28 K HA 0.261 4.581 4.320 -0.000 0.000 0.253 28 K C 0.094 176.716 176.600 0.037 0.000 1.008 28 K CA 0.204 56.520 56.287 0.049 0.000 0.910 28 K CB 0.482 33.016 32.500 0.057 0.000 0.994 28 K HN 0.627 nan 8.250 nan 0.000 0.495 29 S N 0.243 115.957 115.700 0.025 0.000 2.617 29 S HA 0.501 4.971 4.470 -0.000 0.000 0.283 29 S C -0.368 174.238 174.600 0.010 0.000 1.189 29 S CA -0.891 57.317 58.200 0.013 0.000 1.036 29 S CB 1.378 64.584 63.200 0.009 0.000 1.014 29 S HN 0.283 nan 8.310 nan 0.000 0.522 30 V N 2.014 121.928 119.914 0.001 0.000 2.789 30 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 30 V C -0.765 175.347 176.094 0.030 0.000 1.073 30 V CA -0.709 61.598 62.300 0.011 0.000 0.921 30 V CB 1.941 33.746 31.823 -0.030 0.000 1.009 30 V HN 0.621 nan 8.190 nan 0.000 0.426 31 V N 2.446 122.397 119.914 0.063 0.000 2.638 31 V HA 0.889 5.009 4.120 -0.000 0.000 0.306 31 V C -0.110 176.056 176.094 0.119 0.000 1.052 31 V CA -0.324 62.017 62.300 0.069 0.000 0.885 31 V CB 2.012 33.852 31.823 0.029 0.000 0.999 31 V HN 1.126 nan 8.190 nan 0.000 0.424 32 A N 5.971 128.856 122.820 0.108 0.000 2.343 32 A HA 0.978 5.298 4.320 -0.000 0.000 0.308 32 A C -1.224 176.372 177.584 0.019 0.000 1.092 32 A CA -0.439 51.619 52.037 0.035 0.000 0.751 32 A CB 1.230 20.293 19.000 0.105 0.000 1.203 32 A HN 1.107 nan 8.150 nan 0.000 0.452 33 L N -0.208 121.002 121.223 -0.021 0.000 2.424 33 L HA 0.974 5.314 4.340 -0.000 0.000 0.258 33 L C -0.072 176.875 176.870 0.129 0.000 0.995 33 L CA -0.935 53.974 54.840 0.114 0.000 0.821 33 L CB 1.406 43.616 42.059 0.252 0.000 1.383 33 L HN 0.822 nan 8.230 nan 0.000 0.410 34 A N 1.305 124.255 122.820 0.216 0.000 2.363 34 A HA 0.697 5.017 4.320 -0.000 0.000 0.270 34 A C -0.750 177.028 177.584 0.324 0.000 1.121 34 A CA -0.030 52.133 52.037 0.210 0.000 0.800 34 A CB -0.120 18.976 19.000 0.160 0.000 1.052 34 A HN 1.057 nan 8.150 nan 0.000 0.493 35 Y N -0.711 119.621 120.300 0.052 0.000 2.965 35 Y HA 0.688 5.238 4.550 -0.000 0.000 0.310 35 Y C 1.119 177.024 175.900 0.009 0.000 1.480 35 Y CA -0.330 57.783 58.100 0.022 0.000 1.094 35 Y CB 0.735 39.194 38.460 -0.001 0.000 1.377 35 Y HN 0.608 nan 8.280 nan 0.000 0.514 36 A N 0.679 123.427 122.820 -0.120 0.000 1.858 36 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 36 A C 1.894 179.207 177.584 -0.452 0.000 1.190 36 A CA 1.799 53.715 52.037 -0.203 0.000 0.617 36 A CB -1.697 17.291 19.000 -0.021 0.000 0.827 36 A HN 1.163 nan 8.150 nan 0.000 0.443 37 G N -2.224 106.034 108.800 -0.903 0.000 3.088 37 G HA2 0.444 4.404 3.960 -0.000 0.000 0.212 37 G HA3 0.444 4.404 3.960 -0.000 0.000 0.212 37 G C 0.717 175.175 174.900 -0.737 0.000 1.173 37 G CA 0.823 45.516 45.100 -0.679 0.000 0.779 37 G HN 1.431 nan 8.290 nan 0.000 0.540 38 G N -1.352 106.870 108.800 -0.963 0.000 2.249 38 G HA2 0.168 4.128 3.960 -0.000 0.000 0.089 38 G HA3 0.168 4.128 3.960 -0.000 0.000 0.089 38 G C -1.346 173.422 174.900 -0.220 0.000 1.206 38 G CA 0.031 44.880 45.100 -0.418 0.000 1.190 38 G HN 0.598 nan 8.290 nan 0.000 0.454 39 V N 0.860 120.779 119.914 0.008 0.000 2.680 39 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 39 V C -0.760 175.341 176.094 0.011 0.000 1.052 39 V CA -0.584 61.710 62.300 -0.010 0.000 0.908 39 V CB 1.677 33.361 31.823 -0.232 0.000 1.001 39 V HN 0.998 nan 8.190 nan 0.000 0.431 40 L N 4.093 125.250 121.223 -0.110 0.000 2.362 40 L HA 0.753 5.093 4.340 -0.000 0.000 0.275 40 L C -1.494 175.206 176.870 -0.284 0.000 0.998 40 L CA 0.120 54.858 54.840 -0.171 0.000 0.820 40 L CB 1.481 43.423 42.059 -0.196 0.000 1.270 40 L HN 0.463 nan 8.230 nan 0.000 0.415 41 F N 4.582 124.556 119.950 0.040 0.000 2.482 41 F HA 0.719 5.246 4.527 0.000 0.000 0.331 41 F C -0.377 175.433 175.800 0.016 0.000 1.115 41 F CA -0.772 57.255 58.000 0.046 0.000 0.955 41 F CB 2.121 41.173 39.000 0.087 0.000 1.136 41 F HN 0.120 nan 8.300 nan 0.000 0.452 42 V N 2.677 122.710 119.914 0.198 0.000 2.623 42 V HA 0.873 4.993 4.120 -0.000 0.000 0.304 42 V C -0.644 175.505 176.094 0.093 0.000 1.054 42 V CA -0.830 61.535 62.300 0.107 0.000 0.882 42 V CB 1.527 33.378 31.823 0.048 0.000 1.002 42 V HN 0.925 nan 8.190 nan 0.000 0.424 43 A N 3.262 126.128 122.820 0.076 0.000 2.435 43 A HA 0.796 5.116 4.320 -0.000 0.000 0.304 43 A C -0.557 177.055 177.584 0.047 0.000 1.064 43 A CA -0.711 51.359 52.037 0.056 0.000 0.727 43 A CB 1.343 20.374 19.000 0.052 0.000 1.284 43 A HN 0.793 nan 8.150 nan 0.000 0.415 44 E N 1.466 121.689 120.200 0.039 0.000 2.070 44 E HA 0.230 4.580 4.350 -0.000 0.000 0.282 44 E C -0.984 175.644 176.600 0.047 0.000 1.104 44 E CA -0.061 56.360 56.400 0.035 0.000 0.876 44 E CB 0.449 30.166 29.700 0.029 0.000 1.055 44 E HN 0.427 nan 8.360 nan 0.000 0.401 45 N N 4.237 122.964 118.700 0.045 0.000 2.594 45 N HA 0.145 4.884 4.740 -0.000 0.000 0.280 45 N C -2.195 173.335 175.510 0.033 0.000 1.156 45 N CA -1.784 51.296 53.050 0.051 0.000 0.831 45 N CB 1.343 39.874 38.487 0.073 0.000 1.379 45 N HN 0.147 nan 8.380 nan 0.000 0.536 46 P HA -0.032 nan 4.420 nan 0.000 0.222 46 P C 0.399 177.700 177.300 0.001 0.000 1.153 46 P CA 0.381 63.486 63.100 0.010 0.000 0.798 46 P CB 0.406 32.109 31.700 0.004 0.000 0.796 47 S N 0.513 116.210 115.700 -0.005 0.000 2.576 47 S HA 0.099 4.569 4.470 -0.000 0.000 0.276 47 S C 1.492 176.088 174.600 -0.006 0.000 1.339 47 S CA -0.564 57.622 58.200 -0.024 0.000 1.039 47 S CB 0.506 63.668 63.200 -0.063 0.000 0.902 47 S HN 0.146 nan 8.310 nan 0.000 0.516 48 R N 1.777 122.269 120.500 -0.013 0.000 2.265 48 R HA 0.145 4.485 4.340 -0.000 0.000 0.194 48 R C 1.443 177.747 176.300 0.006 0.000 0.931 48 R CA 0.857 56.959 56.100 0.003 0.000 1.032 48 R CB -0.236 30.064 30.300 0.000 0.000 0.980 48 R HN 0.613 nan 8.270 nan 0.000 0.497 49 S N 0.479 116.168 115.700 -0.020 0.000 2.575 49 S HA 0.245 4.715 4.470 -0.000 0.000 0.230 49 S C 0.758 175.336 174.600 -0.037 0.000 1.062 49 S CA -0.581 57.608 58.200 -0.019 0.000 0.913 49 S CB 0.121 63.300 63.200 -0.035 0.000 0.837 49 S HN 0.087 nan 8.310 nan 0.000 0.487 50 L N 3.072 124.220 121.223 -0.125 0.000 2.356 50 L HA 0.379 4.719 4.340 -0.000 0.000 0.282 50 L C -0.273 176.629 176.870 0.053 0.000 1.132 50 L CA -0.239 54.438 54.840 -0.273 0.000 0.923 50 L CB 0.258 41.898 42.059 -0.698 0.000 1.278 50 L HN 0.254 nan 8.230 nan 0.000 0.436 51 Q N 2.386 122.349 119.800 0.273 0.000 2.288 51 Q HA 0.172 4.511 4.340 -0.000 0.000 0.254 51 Q C 0.405 176.719 176.000 0.523 0.000 0.932 51 Q CA -0.105 55.899 55.803 0.334 0.000 0.902 51 Q CB 1.691 30.578 28.738 0.248 0.000 1.203 51 Q HN 0.436 nan 8.270 nan 0.000 0.415 52 K N 1.464 122.081 120.400 0.362 0.000 2.367 52 K HA 0.257 4.577 4.320 -0.000 0.000 0.195 52 K C 0.040 176.684 176.600 0.072 0.000 1.060 52 K CA 0.352 56.782 56.287 0.238 0.000 1.022 52 K CB 0.730 33.279 32.500 0.082 0.000 0.894 52 K HN 0.480 nan 8.250 nan 0.000 0.540 53 I N 0.521 121.166 120.570 0.125 0.000 2.474 53 I HA 0.205 4.374 4.170 -0.000 0.000 0.294 53 I C -0.508 175.697 176.117 0.145 0.000 1.005 53 I CA -0.662 60.666 61.300 0.047 0.000 1.113 53 I CB 2.103 40.130 38.000 0.044 0.000 1.289 53 I HN -0.145 nan 8.210 nan 0.000 0.436 54 S N 3.947 119.646 115.700 -0.002 0.000 2.565 54 S HA 0.284 4.754 4.470 -0.000 0.000 0.269 54 S C -1.159 172.933 174.600 -0.847 0.000 1.153 54 S CA -0.721 57.245 58.200 -0.390 0.000 0.835 54 S CB 1.698 64.779 63.200 -0.198 0.000 1.122 54 S HN 0.675 nan 8.310 nan 0.000 0.462 55 E N 2.082 121.448 120.200 -1.389 0.000 2.373 55 E HA 0.308 4.658 4.350 -0.000 0.000 0.267 55 E C 0.124 176.541 176.600 -0.305 0.000 1.032 55 E CA -0.126 55.743 56.400 -0.885 0.000 0.889 55 E CB 0.550 29.852 29.700 -0.663 0.000 0.984 55 E HN 0.639 nan 8.360 nan 0.000 0.425 56 L N 3.309 124.497 121.223 -0.059 0.000 2.519 56 L HA 0.257 4.597 4.340 -0.000 0.000 0.194 56 L C 0.107 177.093 176.870 0.194 0.000 1.072 56 L CA -0.050 54.828 54.840 0.064 0.000 0.845 56 L CB 0.336 42.495 42.059 0.167 0.000 1.138 56 L HN 0.590 nan 8.230 nan 0.000 0.487 57 Y N -0.777 119.548 120.300 0.042 0.000 2.974 57 Y HA 0.171 4.721 4.550 -0.000 0.000 0.310 57 Y C 0.497 176.442 175.900 0.074 0.000 1.551 57 Y CA -0.892 57.242 58.100 0.057 0.000 1.084 57 Y CB 0.656 39.161 38.460 0.075 0.000 1.446 57 Y HN -0.108 nan 8.280 nan 0.000 0.472 58 D N 0.067 120.416 120.400 -0.085 0.000 2.104 58 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 58 D C 1.100 177.437 176.300 0.061 0.000 0.994 58 D CA 1.623 55.593 54.000 -0.049 0.000 0.830 58 D CB 0.187 40.966 40.800 -0.036 0.000 0.959 58 D HN 0.292 nan 8.370 nan 0.000 0.452 59 R N -0.092 120.462 120.500 0.090 0.000 2.508 59 R HA 0.261 4.601 4.340 -0.000 0.000 0.300 59 R C -0.242 176.155 176.300 0.162 0.000 0.970 59 R CA -0.144 55.992 56.100 0.060 0.000 1.102 59 R CB 0.769 30.988 30.300 -0.134 0.000 1.246 59 R HN 0.016 nan 8.270 nan 0.000 0.539 60 V N 0.338 120.389 119.914 0.229 0.000 2.459 60 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 60 V C 0.513 176.793 176.094 0.310 0.000 1.029 60 V CA -0.889 61.575 62.300 0.274 0.000 0.874 60 V CB 1.857 33.838 31.823 0.263 0.000 0.985 60 V HN 0.280 nan 8.190 nan 0.000 0.438 61 G N 2.332 111.373 108.800 0.402 0.000 2.600 61 G HA2 0.763 4.723 3.960 -0.000 0.000 0.303 61 G HA3 0.763 4.723 3.960 -0.000 0.000 0.303 61 G C -1.822 173.285 174.900 0.347 0.000 1.253 61 G CA -0.546 44.804 45.100 0.418 0.000 0.974 61 G HN 0.523 nan 8.290 nan 0.000 0.483 62 F N 0.241 120.114 119.950 -0.129 0.000 2.576 62 F HA 0.775 5.302 4.527 0.000 0.000 0.313 62 F C -0.354 175.182 175.800 -0.440 0.000 1.078 62 F CA -0.689 57.208 58.000 -0.172 0.000 0.921 62 F CB 2.338 41.272 39.000 -0.110 0.000 1.232 62 F HN 0.807 nan 8.300 nan 0.000 0.459 63 A N 3.456 125.754 122.820 -0.870 0.000 2.517 63 A HA 0.936 5.256 4.320 -0.000 0.000 0.297 63 A C -1.872 175.135 177.584 -0.962 0.000 1.050 63 A CA -0.065 51.542 52.037 -0.718 0.000 0.694 63 A CB 1.180 19.961 19.000 -0.365 0.000 1.277 63 A HN 1.670 nan 8.150 nan 0.000 0.400 64 A N 0.375 122.679 122.820 -0.860 0.000 2.566 64 A HA 1.038 5.358 4.320 -0.000 0.000 0.292 64 A C -0.474 176.617 177.584 -0.822 0.000 1.112 64 A CA -0.084 51.397 52.037 -0.927 0.000 0.707 64 A CB 1.444 19.736 19.000 -1.179 0.000 1.302 64 A HN 2.615 nan 8.150 nan 0.000 0.409 65 A N -0.366 122.133 122.820 -0.535 0.000 2.449 65 A HA 1.000 5.320 4.320 -0.000 0.000 0.302 65 A C 0.234 177.826 177.584 0.012 0.000 1.048 65 A CA 0.273 52.175 52.037 -0.224 0.000 0.708 65 A CB 1.218 20.159 19.000 -0.098 0.000 1.274 65 A HN 2.856 nan 8.150 nan 0.000 0.410 66 G N 0.607 109.553 108.800 0.244 0.000 2.250 66 G HA2 0.156 4.116 3.960 -0.000 0.000 0.252 66 G HA3 0.156 4.116 3.960 -0.000 0.000 0.252 66 G C -0.694 174.424 174.900 0.364 0.000 1.325 66 G CA -0.420 44.852 45.100 0.287 0.000 1.091 66 G HN 0.816 nan 8.290 nan 0.000 0.476 67 K N 0.612 121.124 120.400 0.186 0.000 2.338 67 K HA 0.404 4.724 4.320 -0.000 0.000 0.290 67 K C 1.267 177.696 176.600 -0.285 0.000 1.069 67 K CA -0.285 56.003 56.287 0.001 0.000 0.941 67 K CB 0.144 32.601 32.500 -0.070 0.000 1.023 67 K HN 0.427 nan 8.250 nan 0.000 0.477 68 F N 5.101 124.709 119.950 -0.570 0.000 2.045 68 F HA -0.398 4.129 4.527 -0.000 0.000 0.297 68 F C 1.646 176.938 175.800 -0.846 0.000 1.114 68 F CA 2.737 60.069 58.000 -1.114 0.000 1.207 68 F CB -0.389 38.281 39.000 -0.550 0.000 0.964 68 F HN 0.821 nan 8.300 nan 0.000 0.486 69 N N -0.629 117.825 118.700 -0.410 0.000 2.192 69 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 69 N C 1.461 176.690 175.510 -0.467 0.000 1.013 69 N CA 1.821 54.648 53.050 -0.372 0.000 0.863 69 N CB -0.638 37.762 38.487 -0.146 0.000 0.990 69 N HN 0.561 nan 8.380 nan 0.000 0.430 70 E N -0.178 119.699 120.200 -0.538 0.000 2.086 70 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 70 E C 1.545 177.979 176.600 -0.278 0.000 0.975 70 E CA 1.086 57.095 56.400 -0.652 0.000 0.813 70 E CB -0.181 28.938 29.700 -0.968 0.000 0.768 70 E HN 0.678 nan 8.360 nan 0.000 0.457 71 F N 0.816 120.642 119.950 -0.207 0.000 2.367 71 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 71 F C 1.618 177.353 175.800 -0.108 0.000 1.094 71 F CA 0.734 58.708 58.000 -0.044 0.000 1.409 71 F CB -0.502 38.517 39.000 0.032 0.000 1.064 71 F HN -0.147 nan 8.300 nan 0.000 0.528 72 D N 0.793 120.946 120.400 -0.411 0.000 2.144 72 D HA -0.206 4.434 4.640 -0.000 0.000 0.200 72 D C 1.981 178.150 176.300 -0.218 0.000 0.978 72 D CA 1.381 55.116 54.000 -0.442 0.000 0.833 72 D CB -0.293 39.886 40.800 -1.036 0.000 0.961 72 D HN 0.275 nan 8.370 nan 0.000 0.470 73 N N -0.595 118.008 118.700 -0.163 0.000 2.166 73 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 73 N C 1.708 177.265 175.510 0.079 0.000 1.019 73 N CA 0.961 53.999 53.050 -0.019 0.000 0.856 73 N CB -0.112 38.400 38.487 0.041 0.000 0.993 73 N HN 0.231 nan 8.380 nan 0.000 0.426 74 L N -0.239 121.081 121.223 0.162 0.000 2.156 74 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 74 L C 2.608 179.580 176.870 0.170 0.000 1.095 74 L CA 0.635 55.641 54.840 0.277 0.000 0.770 74 L CB -0.377 41.885 42.059 0.338 0.000 0.914 74 L HN 0.233 nan 8.230 nan 0.000 0.439 75 R N 0.584 120.983 120.500 -0.168 0.000 2.081 75 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 75 R C 2.450 178.593 176.300 -0.261 0.000 1.131 75 R CA 1.374 57.090 56.100 -0.640 0.000 0.960 75 R CB -0.017 29.834 30.300 -0.747 0.000 0.856 75 R HN 0.280 nan 8.270 nan 0.000 0.436 76 R N -0.780 119.641 120.500 -0.131 0.000 2.075 76 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 76 R C 2.382 178.675 176.300 -0.011 0.000 1.126 76 R CA 1.286 57.347 56.100 -0.065 0.000 0.963 76 R CB -0.467 29.805 30.300 -0.046 0.000 0.858 76 R HN 0.363 nan 8.270 nan 0.000 0.435 77 G N 0.103 108.921 108.800 0.031 0.000 2.422 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 77 G C 1.454 176.379 174.900 0.042 0.000 1.146 77 G CA 0.812 45.945 45.100 0.055 0.000 0.769 77 G HN 0.456 nan 8.290 nan 0.000 0.547 78 G N 0.839 109.661 108.800 0.037 0.000 2.403 78 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.216 78 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.216 78 G C 1.739 176.670 174.900 0.051 0.000 1.154 78 G CA 0.599 45.677 45.100 -0.036 0.000 0.784 78 G HN 0.437 nan 8.290 nan 0.000 0.538 79 I N 0.073 120.656 120.570 0.022 0.000 2.315 79 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 79 I C 2.802 178.948 176.117 0.048 0.000 1.117 79 I CA 1.178 62.499 61.300 0.034 0.000 1.404 79 I CB -0.072 37.919 38.000 -0.015 0.000 1.071 79 I HN 0.174 nan 8.210 nan 0.000 0.419 80 Q N 0.930 120.754 119.800 0.040 0.000 2.084 80 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 80 Q C 2.059 178.079 176.000 0.034 0.000 0.978 80 Q CA 1.981 57.804 55.803 0.033 0.000 0.844 80 Q CB -0.505 28.255 28.738 0.036 0.000 0.898 80 Q HN 0.476 nan 8.270 nan 0.000 0.426 81 F N 0.152 120.063 119.950 -0.065 0.000 2.102 81 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 81 F C 1.929 177.675 175.800 -0.091 0.000 1.105 81 F CA 1.670 59.619 58.000 -0.085 0.000 1.239 81 F CB -0.689 38.222 39.000 -0.148 0.000 0.991 81 F HN 0.144 nan 8.300 nan 0.000 0.474 82 A N 0.011 122.781 122.820 -0.084 0.000 1.902 82 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 82 A C 1.941 179.370 177.584 -0.257 0.000 1.181 82 A CA 2.015 53.900 52.037 -0.254 0.000 0.623 82 A CB -1.049 17.892 19.000 -0.098 0.000 0.818 82 A HN 0.448 nan 8.150 nan 0.000 0.443 83 D N -0.713 119.687 120.400 -0.001 0.000 2.144 83 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 83 D C 1.995 178.312 176.300 0.028 0.000 0.978 83 D CA 1.749 55.816 54.000 0.110 0.000 0.833 83 D CB -0.578 40.278 40.800 0.092 0.000 0.961 83 D HN 0.396 nan 8.370 nan 0.000 0.470 84 T N 0.838 115.345 114.554 -0.078 0.000 2.777 84 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 84 T C 1.936 176.581 174.700 -0.093 0.000 1.040 84 T CA 0.681 62.738 62.100 -0.072 0.000 1.141 84 T CB 0.186 68.983 68.868 -0.118 0.000 0.868 84 T HN 0.019 nan 8.240 nan 0.000 0.444 85 R N 0.796 121.130 120.500 -0.277 0.000 2.066 85 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 85 R C 2.822 179.118 176.300 -0.007 0.000 1.131 85 R CA 1.455 57.441 56.100 -0.191 0.000 0.955 85 R CB -1.284 28.730 30.300 -0.477 0.000 0.851 85 R HN 0.484 nan 8.270 nan 0.000 0.432 86 G N -0.452 108.307 108.800 -0.069 0.000 2.422 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 86 G C 1.392 176.382 174.900 0.150 0.000 1.140 86 G CA 0.432 45.580 45.100 0.079 0.000 0.775 86 G HN 0.334 nan 8.290 nan 0.000 0.545 87 Y N 1.746 122.052 120.300 0.010 0.000 2.220 87 Y HA 0.204 4.754 4.550 0.000 0.000 0.291 87 Y C 2.813 178.663 175.900 -0.084 0.000 1.129 87 Y CA 1.053 59.143 58.100 -0.017 0.000 1.161 87 Y CB -0.275 38.169 38.460 -0.027 0.000 0.997 87 Y HN 0.211 nan 8.280 nan 0.000 0.522 88 A N -1.482 121.230 122.820 -0.181 0.000 2.014 88 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 88 A C 1.029 178.196 177.584 -0.695 0.000 1.163 88 A CA 1.316 53.084 52.037 -0.448 0.000 0.652 88 A CB -0.591 18.159 19.000 -0.418 0.000 0.808 88 A HN 0.565 nan 8.150 nan 0.000 0.449 89 Y N -0.312 119.918 120.300 -0.118 0.000 2.954 89 Y HA 0.390 4.940 4.550 -0.000 0.000 0.144 89 Y C -0.171 175.684 175.900 -0.075 0.000 0.882 89 Y CA -0.072 57.972 58.100 -0.092 0.000 1.796 89 Y CB 0.108 38.520 38.460 -0.079 0.000 1.228 89 Y HN 0.370 nan 8.280 nan 0.000 0.369 90 D N -1.974 118.516 120.400 0.150 0.000 2.583 90 D HA 0.332 4.972 4.640 -0.000 0.000 0.248 90 D C -0.139 176.241 176.300 0.134 0.000 1.209 90 D CA -0.829 53.227 54.000 0.094 0.000 0.848 90 D CB 1.049 41.891 40.800 0.070 0.000 1.431 90 D HN 0.024 nan 8.370 nan 0.000 0.436 91 R N -0.408 120.200 120.500 0.180 0.000 2.193 91 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 91 R C 1.762 178.243 176.300 0.301 0.000 1.110 91 R CA 0.740 57.037 56.100 0.330 0.000 0.988 91 R CB -0.099 30.392 30.300 0.318 0.000 0.871 91 R HN 0.390 nan 8.270 nan 0.000 0.458 92 R N 0.915 121.516 120.500 0.168 0.000 2.276 92 R HA -0.114 4.226 4.340 -0.000 0.000 0.203 92 R C 1.319 177.672 176.300 0.088 0.000 1.017 92 R CA 1.149 57.322 56.100 0.123 0.000 1.010 92 R CB -0.004 30.285 30.300 -0.018 0.000 0.900 92 R HN 0.164 nan 8.270 nan 0.000 0.469 93 D N -0.523 119.904 120.400 0.046 0.000 2.219 93 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 93 D C -0.105 176.168 176.300 -0.045 0.000 0.970 93 D CA 0.484 54.469 54.000 -0.025 0.000 0.851 93 D CB 0.320 41.085 40.800 -0.059 0.000 0.943 93 D HN -0.094 nan 8.370 nan 0.000 0.488 94 V N 1.559 121.431 119.914 -0.069 0.000 2.439 94 V HA 0.303 4.422 4.120 -0.000 0.000 0.271 94 V C 0.595 176.709 176.094 0.033 0.000 1.040 94 V CA 0.312 62.529 62.300 -0.138 0.000 1.002 94 V CB 0.426 31.898 31.823 -0.585 0.000 1.000 94 V HN 0.347 nan 8.190 nan 0.000 0.477 95 T N 1.307 115.884 114.554 0.038 0.000 2.901 95 T HA 0.583 4.933 4.350 -0.000 0.000 0.293 95 T C 1.169 175.904 174.700 0.059 0.000 1.084 95 T CA -0.016 62.133 62.100 0.082 0.000 1.008 95 T CB 1.859 70.766 68.868 0.065 0.000 1.170 95 T HN 0.545 nan 8.240 nan 0.000 0.509 96 G N 0.143 109.004 108.800 0.103 0.000 2.422 96 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 96 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 96 G C 1.423 176.168 174.900 -0.259 0.000 1.146 96 G CA 0.761 45.910 45.100 0.082 0.000 0.769 96 G HN 0.876 nan 8.290 nan 0.000 0.547 97 R N 0.142 120.466 120.500 -0.294 0.000 2.091 97 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 97 R C 2.515 178.617 176.300 -0.330 0.000 1.136 97 R CA 1.961 57.762 56.100 -0.498 0.000 0.959 97 R CB -0.422 29.796 30.300 -0.136 0.000 0.856 97 R HN 0.503 nan 8.270 nan 0.000 0.437 98 Q N 0.342 120.041 119.800 -0.168 0.000 2.020 98 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 98 Q C 2.308 178.196 176.000 -0.186 0.000 0.982 98 Q CA 1.647 57.382 55.803 -0.114 0.000 0.838 98 Q CB -0.052 28.686 28.738 0.000 0.000 0.899 98 Q HN 0.418 nan 8.270 nan 0.000 0.423 99 L N 0.063 121.199 121.223 -0.145 0.000 2.046 99 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 99 L C 2.489 179.234 176.870 -0.209 0.000 1.077 99 L CA 1.129 55.843 54.840 -0.210 0.000 0.747 99 L CB -0.445 41.605 42.059 -0.016 0.000 0.896 99 L HN 0.294 nan 8.230 nan 0.000 0.432 100 A N -0.284 122.438 122.820 -0.163 0.000 1.930 100 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 100 A C 2.121 179.630 177.584 -0.125 0.000 1.175 100 A CA 1.879 53.855 52.037 -0.102 0.000 0.627 100 A CB -0.633 18.125 19.000 -0.404 0.000 0.815 100 A HN 0.447 nan 8.150 nan 0.000 0.443 101 N N 0.386 118.952 118.700 -0.224 0.000 2.120 101 N HA -0.127 4.612 4.740 -0.000 0.000 0.188 101 N C 1.614 176.991 175.510 -0.222 0.000 1.024 101 N CA 1.792 54.727 53.050 -0.192 0.000 0.852 101 N CB -0.379 37.992 38.487 -0.193 0.000 1.003 101 N HN 0.197 nan 8.380 nan 0.000 0.424 102 V N 0.319 120.009 119.914 -0.374 0.000 2.427 102 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 102 V C 1.786 177.674 176.094 -0.343 0.000 1.051 102 V CA 1.261 63.243 62.300 -0.530 0.000 1.048 102 V CB -0.767 30.402 31.823 -1.089 0.000 0.666 102 V HN 0.248 nan 8.190 nan 0.000 0.456 103 Y N 0.673 120.862 120.300 -0.185 0.000 2.242 103 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 103 Y C 2.504 178.354 175.900 -0.083 0.000 1.137 103 Y CA 0.772 58.819 58.100 -0.089 0.000 1.181 103 Y CB -1.051 37.398 38.460 -0.017 0.000 0.989 103 Y HN 0.190 nan 8.280 nan 0.000 0.527 104 A N -0.109 122.741 122.820 0.050 0.000 1.902 104 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 104 A C 2.173 179.736 177.584 -0.035 0.000 1.181 104 A CA 1.572 53.601 52.037 -0.013 0.000 0.623 104 A CB -0.471 18.503 19.000 -0.044 0.000 0.818 104 A HN 0.380 nan 8.150 nan 0.000 0.443 105 Q N -0.546 119.216 119.800 -0.063 0.000 2.079 105 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 105 Q C 2.195 178.165 176.000 -0.049 0.000 0.974 105 Q CA 1.963 57.726 55.803 -0.066 0.000 0.840 105 Q CB -0.922 27.756 28.738 -0.100 0.000 0.898 105 Q HN 0.679 nan 8.270 nan 0.000 0.430 106 T N 2.110 116.636 114.554 -0.047 0.000 2.737 106 T HA -0.058 4.291 4.350 -0.000 0.000 0.265 106 T C 2.149 176.826 174.700 -0.038 0.000 1.038 106 T CA 0.805 62.883 62.100 -0.036 0.000 1.144 106 T CB -0.264 68.604 68.868 -0.001 0.000 0.866 106 T HN 0.120 nan 8.240 nan 0.000 0.434 107 L N 0.730 121.954 121.223 0.002 0.000 2.093 107 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 107 L C 3.010 179.899 176.870 0.032 0.000 1.085 107 L CA 1.256 56.097 54.840 0.002 0.000 0.755 107 L CB -0.913 41.169 42.059 0.038 0.000 0.904 107 L HN 0.376 nan 8.230 nan 0.000 0.435 108 G N -0.975 107.832 108.800 0.012 0.000 2.440 108 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 108 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 108 G C 1.578 176.532 174.900 0.091 0.000 1.154 108 G CA 1.337 46.462 45.100 0.041 0.000 0.767 108 G HN 0.281 nan 8.290 nan 0.000 0.552 109 T N 1.073 115.646 114.554 0.031 0.000 2.857 109 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 109 T C 2.392 177.098 174.700 0.010 0.000 1.048 109 T CA 0.709 62.819 62.100 0.015 0.000 1.139 109 T CB -0.091 68.766 68.868 -0.018 0.000 0.874 109 T HN 0.239 nan 8.240 nan 0.000 0.455 110 I N 0.327 120.883 120.570 -0.024 0.000 2.179 110 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 110 I C 2.078 178.224 176.117 0.048 0.000 1.088 110 I CA 1.280 62.537 61.300 -0.072 0.000 1.357 110 I CB -0.341 37.482 38.000 -0.295 0.000 1.051 110 I HN 0.149 nan 8.210 nan 0.000 0.409 111 F N 1.225 121.165 119.950 -0.017 0.000 2.202 111 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 111 F C 2.389 178.207 175.800 0.030 0.000 1.082 111 F CA 1.837 59.863 58.000 0.043 0.000 1.313 111 F CB -0.281 38.763 39.000 0.073 0.000 1.024 111 F HN -0.047 nan 8.300 nan 0.000 0.495 112 T N -0.932 113.668 114.554 0.077 0.000 2.837 112 T HA -0.062 4.288 4.350 -0.000 0.000 0.248 112 T C 1.639 176.313 174.700 -0.043 0.000 1.033 112 T CA 1.237 63.337 62.100 0.001 0.000 1.150 112 T CB -0.085 68.821 68.868 0.063 0.000 0.865 112 T HN 0.054 nan 8.240 nan 0.000 0.425 113 E N 0.900 121.089 120.200 -0.019 0.000 2.158 113 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 113 E C 1.103 177.685 176.600 -0.030 0.000 0.982 113 E CA 0.582 56.967 56.400 -0.024 0.000 0.823 113 E CB 0.173 29.865 29.700 -0.015 0.000 0.766 113 E HN 0.443 nan 8.360 nan 0.000 0.468 114 Q N -1.088 118.693 119.800 -0.032 0.000 2.317 114 Q HA 0.355 4.695 4.340 -0.000 0.000 0.229 114 Q C 0.711 176.695 176.000 -0.026 0.000 0.984 114 Q CA 0.074 55.867 55.803 -0.016 0.000 0.911 114 Q CB 1.381 30.121 28.738 0.004 0.000 1.217 114 Q HN 0.221 nan 8.270 nan 0.000 0.501 115 A N 1.891 124.707 122.820 -0.007 0.000 2.014 115 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 115 A C 0.611 178.185 177.584 -0.016 0.000 1.163 115 A CA 1.143 53.169 52.037 -0.017 0.000 0.652 115 A CB 0.235 19.232 19.000 -0.005 0.000 0.808 115 A HN 0.499 nan 8.150 nan 0.000 0.449 116 K N 0.591 121.003 120.400 0.020 0.000 2.507 116 K HA 0.383 4.703 4.320 -0.000 0.000 0.252 116 K C -3.101 173.562 176.600 0.105 0.000 0.943 116 K CA -2.310 54.001 56.287 0.041 0.000 0.808 116 K CB 2.172 34.705 32.500 0.055 0.000 1.142 116 K HN 0.028 nan 8.250 nan 0.000 0.426 117 P HA 0.035 nan 4.420 nan 0.000 0.274 117 P C -0.833 176.685 177.300 0.363 0.000 1.256 117 P CA -0.336 62.906 63.100 0.237 0.000 0.795 117 P CB 0.460 32.353 31.700 0.320 0.000 1.038 118 Y N 0.237 120.642 120.300 0.175 0.000 2.377 118 Y HA 0.076 4.626 4.550 -0.000 0.000 0.330 118 Y C 1.284 177.270 175.900 0.143 0.000 1.108 118 Y CA -0.202 57.982 58.100 0.140 0.000 1.308 118 Y CB -0.057 38.489 38.460 0.144 0.000 1.216 118 Y HN 0.365 nan 8.280 nan 0.000 0.518 119 E N 3.333 123.632 120.200 0.166 0.000 2.110 119 E HA 0.309 4.659 4.350 -0.000 0.000 0.300 119 E C -0.754 175.933 176.600 0.146 0.000 1.278 119 E CA -0.285 56.179 56.400 0.106 0.000 1.365 119 E CB -0.035 29.690 29.700 0.041 0.000 1.283 119 E HN 0.391 nan 8.360 nan 0.000 0.490 120 V N -1.991 118.053 119.914 0.216 0.000 3.114 120 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 120 V C -0.751 175.437 176.094 0.157 0.000 1.168 120 V CA -1.013 61.408 62.300 0.201 0.000 1.015 120 V CB 2.509 34.482 31.823 0.250 0.000 1.050 120 V HN 0.203 nan 8.190 nan 0.000 0.433 121 E N 1.459 121.686 120.200 0.045 0.000 2.263 121 E HA 0.648 4.998 4.350 -0.000 0.000 0.268 121 E C -2.129 174.375 176.600 -0.160 0.000 0.884 121 E CA -0.694 55.698 56.400 -0.014 0.000 0.766 121 E CB 2.202 31.907 29.700 0.008 0.000 1.196 121 E HN 0.665 nan 8.360 nan 0.000 0.416 122 L N 2.469 123.573 121.223 -0.199 0.000 2.342 122 L HA 0.510 4.850 4.340 -0.000 0.000 0.271 122 L C -0.788 175.919 176.870 -0.270 0.000 1.008 122 L CA -0.827 53.785 54.840 -0.380 0.000 0.818 122 L CB 1.691 43.486 42.059 -0.440 0.000 1.296 122 L HN 0.636 nan 8.230 nan 0.000 0.427 123 C N 3.156 122.252 119.300 -0.341 0.000 2.396 123 C HA 0.844 5.304 4.460 -0.000 0.000 0.321 123 C C -0.721 174.248 174.990 -0.036 0.000 1.233 123 C CA -0.491 58.467 59.018 -0.101 0.000 1.440 123 C CB 0.832 28.580 27.740 0.014 0.000 2.110 123 C HN 0.528 nan 8.230 nan 0.000 0.473 124 V N 5.832 125.843 119.914 0.162 0.000 2.448 124 V HA 0.823 4.943 4.120 -0.000 0.000 0.295 124 V C 0.481 176.807 176.094 0.386 0.000 1.025 124 V CA 0.003 62.482 62.300 0.298 0.000 0.859 124 V CB 1.368 33.384 31.823 0.321 0.000 0.988 124 V HN 1.158 nan 8.190 nan 0.000 0.431 125 A N 4.226 127.298 122.820 0.420 0.000 2.380 125 A HA 0.926 5.246 4.320 -0.000 0.000 0.315 125 A C -0.713 177.063 177.584 0.319 0.000 1.101 125 A CA -0.626 51.619 52.037 0.346 0.000 0.771 125 A CB 1.818 20.997 19.000 0.300 0.000 1.287 125 A HN 0.813 nan 8.150 nan 0.000 0.436 126 E N 0.545 120.881 120.200 0.227 0.000 2.308 126 E HA 0.567 4.917 4.350 -0.000 0.000 0.275 126 E C -1.124 175.539 176.600 0.104 0.000 0.890 126 E CA -0.698 55.813 56.400 0.185 0.000 0.754 126 E CB 2.076 31.900 29.700 0.207 0.000 1.207 126 E HN 0.848 nan 8.360 nan 0.000 0.426 127 V N 0.427 120.386 119.914 0.074 0.000 3.234 127 V HA 0.936 5.056 4.120 -0.000 0.000 0.317 127 V C 0.232 176.329 176.094 0.006 0.000 1.147 127 V CA -0.510 61.806 62.300 0.026 0.000 1.037 127 V CB 1.129 32.960 31.823 0.014 0.000 1.148 127 V HN 0.814 nan 8.190 nan 0.000 0.455 128 A N -0.355 122.469 122.820 0.007 0.000 2.346 128 A HA 0.522 4.842 4.320 -0.000 0.000 0.252 128 A C 0.027 177.616 177.584 0.008 0.000 1.089 128 A CA -0.074 51.984 52.037 0.035 0.000 0.797 128 A CB -0.584 18.439 19.000 0.039 0.000 1.047 128 A HN 1.055 nan 8.150 nan 0.000 0.494 129 H N -1.126 117.993 119.070 0.082 0.000 2.679 129 H HA 0.271 4.827 4.556 -0.000 0.000 0.369 129 H C -0.314 175.092 175.328 0.131 0.000 1.178 129 H CA 0.855 56.971 56.048 0.114 0.000 1.419 129 H CB 0.206 30.029 29.762 0.102 0.000 1.458 129 H HN 0.628 nan 8.280 nan 0.000 0.605 130 Y N 0.897 121.278 120.300 0.134 0.000 2.717 130 Y HA 0.111 4.661 4.550 0.000 0.000 0.330 130 Y C 1.402 177.346 175.900 0.074 0.000 1.217 130 Y CA 1.284 59.431 58.100 0.079 0.000 1.506 130 Y CB -0.145 38.355 38.460 0.067 0.000 1.268 130 Y HN 0.898 nan 8.280 nan 0.000 0.561 131 G N 3.680 112.166 108.800 -0.523 0.000 2.162 131 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 131 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 131 G C 0.007 174.810 174.900 -0.161 0.000 0.976 131 G CA 0.310 45.152 45.100 -0.431 0.000 0.655 131 G HN 0.632 nan 8.290 nan 0.000 0.533 132 E N 0.036 120.194 120.200 -0.070 0.000 2.235 132 E HA 0.624 4.974 4.350 -0.000 0.000 0.265 132 E C -0.124 176.465 176.600 -0.020 0.000 0.940 132 E CA -0.168 56.223 56.400 -0.014 0.000 0.819 132 E CB 1.287 31.019 29.700 0.054 0.000 1.206 132 E HN 0.303 nan 8.360 nan 0.000 0.409 133 T N -0.132 114.415 114.554 -0.012 0.000 2.912 133 T HA 0.530 4.880 4.350 -0.000 0.000 0.326 133 T C -0.514 174.185 174.700 -0.003 0.000 1.080 133 T CA -0.914 61.176 62.100 -0.017 0.000 1.000 133 T CB 0.720 69.573 68.868 -0.025 0.000 1.008 133 T HN 0.321 nan 8.240 nan 0.000 0.473 134 K N 2.470 122.871 120.400 0.001 0.000 2.501 134 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 134 K C -0.645 175.950 176.600 -0.009 0.000 0.934 134 K CA -0.850 55.441 56.287 0.008 0.000 0.797 134 K CB 2.073 34.595 32.500 0.037 0.000 1.270 134 K HN 0.506 nan 8.250 nan 0.000 0.431 135 R N 3.170 123.659 120.500 -0.019 0.000 2.491 135 R HA 0.184 4.524 4.340 -0.000 0.000 0.283 135 R C -2.240 174.034 176.300 -0.043 0.000 1.072 135 R CA -1.518 54.559 56.100 -0.038 0.000 1.048 135 R CB 0.205 30.474 30.300 -0.052 0.000 0.983 135 R HN 0.392 nan 8.270 nan 0.000 0.450 136 P HA -0.082 nan 4.420 nan 0.000 0.265 136 P C -0.903 176.347 177.300 -0.083 0.000 1.187 136 P CA 0.495 63.566 63.100 -0.049 0.000 0.766 136 P CB 0.562 32.229 31.700 -0.055 0.000 0.820 137 E N 1.799 121.963 120.200 -0.060 0.000 2.183 137 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 137 E C -1.002 175.483 176.600 -0.191 0.000 0.919 137 E CA -0.717 55.584 56.400 -0.165 0.000 0.781 137 E CB 1.312 30.967 29.700 -0.074 0.000 1.140 137 E HN 0.194 nan 8.360 nan 0.000 0.402 138 L N 2.945 123.929 121.223 -0.398 0.000 2.409 138 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 138 L C -1.434 175.179 176.870 -0.428 0.000 0.980 138 L CA -0.478 54.211 54.840 -0.252 0.000 0.826 138 L CB 0.952 42.910 42.059 -0.167 0.000 1.268 138 L HN 0.482 nan 8.230 nan 0.000 0.407 139 Y N 1.936 122.244 120.300 0.012 0.000 2.429 139 Y HA 0.666 5.216 4.550 -0.000 0.000 0.342 139 Y C 0.029 175.922 175.900 -0.013 0.000 1.004 139 Y CA -0.774 57.325 58.100 -0.002 0.000 1.075 139 Y CB 1.959 40.432 38.460 0.021 0.000 1.214 139 Y HN 0.413 nan 8.280 nan 0.000 0.455 140 R N 3.439 124.004 120.500 0.109 0.000 2.393 140 R HA 0.675 5.015 4.340 -0.000 0.000 0.315 140 R C -2.017 174.296 176.300 0.022 0.000 0.952 140 R CA -0.674 55.443 56.100 0.030 0.000 0.842 140 R CB 0.606 30.902 30.300 -0.008 0.000 1.163 140 R HN 0.745 nan 8.270 nan 0.000 0.450 141 I N 3.625 124.186 120.570 -0.014 0.000 2.406 141 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 141 I C 0.446 176.519 176.117 -0.072 0.000 0.999 141 I CA -0.378 60.902 61.300 -0.033 0.000 1.124 141 I CB 2.085 40.084 38.000 -0.002 0.000 1.289 141 I HN 0.631 nan 8.210 nan 0.000 0.441 142 T N 1.318 115.796 114.554 -0.127 0.000 2.944 142 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 142 T C 1.237 175.804 174.700 -0.223 0.000 1.010 142 T CA -0.474 61.512 62.100 -0.189 0.000 1.025 142 T CB 0.666 69.318 68.868 -0.360 0.000 1.079 142 T HN 0.618 nan 8.240 nan 0.000 0.516 143 Y N 0.693 120.969 120.300 -0.041 0.000 2.271 143 Y HA -0.186 4.363 4.550 -0.000 0.000 0.284 143 Y C 1.616 177.437 175.900 -0.132 0.000 1.189 143 Y CA 1.666 59.763 58.100 -0.004 0.000 1.229 143 Y CB -0.989 37.511 38.460 0.066 0.000 0.973 143 Y HN 0.684 nan 8.280 nan 0.000 0.537 144 D N -0.939 119.022 120.400 -0.732 0.000 2.349 144 D HA 0.176 4.816 4.640 -0.000 0.000 0.214 144 D C 1.720 177.753 176.300 -0.445 0.000 1.063 144 D CA 0.568 54.021 54.000 -0.912 0.000 0.847 144 D CB 0.139 40.126 40.800 -1.356 0.000 0.933 144 D HN 0.563 nan 8.370 nan 0.000 0.513 145 G N -0.067 108.562 108.800 -0.286 0.000 2.159 145 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.227 145 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.227 145 G C 0.110 174.915 174.900 -0.158 0.000 0.986 145 G CA 0.079 45.084 45.100 -0.158 0.000 0.651 145 G HN 0.360 nan 8.290 nan 0.000 0.523 146 S N 0.008 115.575 115.700 -0.222 0.000 2.548 146 S HA 0.645 5.114 4.470 -0.000 0.000 0.277 146 S C 0.166 174.699 174.600 -0.112 0.000 1.315 146 S CA -0.043 58.055 58.200 -0.171 0.000 1.050 146 S CB 1.648 64.718 63.200 -0.216 0.000 0.918 146 S HN 0.729 nan 8.310 nan 0.000 0.497 147 I N 2.210 122.742 120.570 -0.063 0.000 2.509 147 I HA 0.725 4.895 4.170 -0.000 0.000 0.293 147 I C -0.859 175.264 176.117 0.010 0.000 1.020 147 I CA -0.743 60.553 61.300 -0.008 0.000 1.088 147 I CB 1.326 39.331 38.000 0.010 0.000 1.267 147 I HN 0.668 nan 8.210 nan 0.000 0.430 148 A N 5.773 128.611 122.820 0.031 0.000 2.356 148 A HA 0.458 4.778 4.320 -0.000 0.000 0.310 148 A C -1.340 176.247 177.584 0.005 0.000 1.075 148 A CA -0.607 51.431 52.037 0.003 0.000 0.746 148 A CB 1.263 20.241 19.000 -0.035 0.000 1.221 148 A HN 0.704 nan 8.150 nan 0.000 0.443 149 D N 2.090 122.464 120.400 -0.042 0.000 2.295 149 D HA 0.298 4.938 4.640 -0.000 0.000 0.248 149 D C -0.620 175.541 176.300 -0.232 0.000 1.154 149 D CA 0.277 54.166 54.000 -0.185 0.000 0.857 149 D CB 0.856 41.579 40.800 -0.129 0.000 1.117 149 D HN 0.472 nan 8.370 nan 0.000 0.468 150 E N 4.796 124.805 120.200 -0.317 0.000 2.199 150 E HA 0.209 4.559 4.350 -0.000 0.000 0.265 150 E C -1.663 174.707 176.600 -0.383 0.000 0.882 150 E CA -1.677 54.536 56.400 -0.312 0.000 0.759 150 E CB 2.304 31.841 29.700 -0.271 0.000 1.148 150 E HN 0.317 nan 8.360 nan 0.000 0.412 151 P HA -0.104 nan 4.420 nan 0.000 0.216 151 P C 0.576 177.425 177.300 -0.751 0.000 1.153 151 P CA 1.531 64.287 63.100 -0.573 0.000 0.844 151 P CB 0.479 31.822 31.700 -0.595 0.000 0.787 152 H N -2.088 116.694 119.070 -0.480 0.000 2.408 152 H HA 0.295 4.851 4.556 -0.000 0.000 0.271 152 H C 0.374 175.453 175.328 -0.416 0.000 0.957 152 H CA 0.025 55.768 56.048 -0.508 0.000 1.170 152 H CB 0.215 29.440 29.762 -0.895 0.000 1.458 152 H HN 0.126 nan 8.280 nan 0.000 0.491 153 F N -1.085 118.745 119.950 -0.200 0.000 2.645 153 F HA 0.701 5.228 4.527 -0.000 0.000 0.310 153 F C -1.570 174.163 175.800 -0.112 0.000 1.102 153 F CA -1.691 56.215 58.000 -0.155 0.000 0.952 153 F CB 1.068 39.948 39.000 -0.200 0.000 1.326 153 F HN -0.295 nan 8.300 nan 0.000 0.456 154 V N 1.991 122.031 119.914 0.210 0.000 2.709 154 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 154 V C -1.077 175.098 176.094 0.134 0.000 1.062 154 V CA -0.826 61.554 62.300 0.133 0.000 0.901 154 V CB 2.001 33.853 31.823 0.050 0.000 1.003 154 V HN 0.808 nan 8.190 nan 0.000 0.425 155 V N 5.490 125.466 119.914 0.103 0.000 2.588 155 V HA 0.644 4.764 4.120 -0.000 0.000 0.304 155 V C -0.383 175.728 176.094 0.028 0.000 1.042 155 V CA -0.361 61.969 62.300 0.050 0.000 0.877 155 V CB 1.815 33.652 31.823 0.024 0.000 0.996 155 V HN 0.888 nan 8.190 nan 0.000 0.425 156 M N 2.774 122.380 119.600 0.009 0.000 2.501 156 M HA 0.797 5.277 4.480 -0.000 0.000 0.293 156 M C 0.198 176.494 176.300 -0.005 0.000 1.192 156 M CA -0.272 55.025 55.300 -0.006 0.000 0.886 156 M CB 2.480 35.053 32.600 -0.045 0.000 1.710 156 M HN 0.963 nan 8.290 nan 0.000 0.457 157 G N 0.913 109.718 108.800 0.009 0.000 2.731 157 G HA2 0.316 4.276 3.960 -0.000 0.000 0.686 157 G HA3 0.316 4.276 3.960 -0.000 0.000 0.686 157 G C 0.118 175.031 174.900 0.021 0.000 1.395 157 G CA -0.149 44.962 45.100 0.018 0.000 0.870 157 G HN 1.666 nan 8.290 nan 0.000 0.591 158 G N -0.127 108.689 108.800 0.027 0.000 2.550 158 G HA2 0.268 4.228 3.960 -0.000 0.000 0.277 158 G HA3 0.268 4.228 3.960 -0.000 0.000 0.277 158 G C 0.718 175.629 174.900 0.019 0.000 1.190 158 G CA 1.355 46.468 45.100 0.022 0.000 0.971 158 G HN 2.863 nan 8.290 nan 0.000 0.559 159 T N -1.835 112.727 114.554 0.013 0.000 2.910 159 T HA 0.562 4.912 4.350 -0.000 0.000 0.323 159 T C 1.536 176.240 174.700 0.007 0.000 1.091 159 T CA 0.822 62.928 62.100 0.011 0.000 0.960 159 T CB 0.907 69.779 68.868 0.007 0.000 1.024 159 T HN 1.580 nan 8.240 nan 0.000 0.509 160 T N 0.966 115.527 114.554 0.011 0.000 2.857 160 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 160 T C 1.515 176.214 174.700 -0.001 0.000 1.048 160 T CA 0.790 62.895 62.100 0.008 0.000 1.139 160 T CB -0.386 68.494 68.868 0.020 0.000 0.874 160 T HN 0.521 nan 8.240 nan 0.000 0.455 161 E N 2.407 122.610 120.200 0.004 0.000 2.070 161 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 161 E C -0.246 176.346 176.600 -0.014 0.000 1.004 161 E CA 2.004 58.404 56.400 -0.000 0.000 0.805 161 E CB -1.033 28.670 29.700 0.006 0.000 0.744 161 E HN 0.529 nan 8.360 nan 0.000 0.451 162 P HA -0.098 nan 4.420 nan 0.000 0.221 162 P C 1.161 178.435 177.300 -0.042 0.000 1.150 162 P CA 1.207 64.292 63.100 -0.024 0.000 0.800 162 P CB 0.064 31.754 31.700 -0.017 0.000 0.787 163 I N -0.146 120.396 120.570 -0.047 0.000 2.406 163 I HA -0.114 4.056 4.170 -0.000 0.000 0.249 163 I C 2.610 178.651 176.117 -0.128 0.000 1.122 163 I CA 1.123 62.380 61.300 -0.072 0.000 1.431 163 I CB -0.825 37.144 38.000 -0.052 0.000 1.087 163 I HN -0.115 nan 8.210 nan 0.000 0.424 164 A N 1.258 124.013 122.820 -0.108 0.000 1.898 164 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 164 A C 2.018 179.500 177.584 -0.169 0.000 1.181 164 A CA 2.033 53.981 52.037 -0.149 0.000 0.620 164 A CB -0.965 18.021 19.000 -0.023 0.000 0.819 164 A HN 0.470 nan 8.150 nan 0.000 0.442 165 N N 0.026 118.673 118.700 -0.089 0.000 2.216 165 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 165 N C 1.832 177.291 175.510 -0.084 0.000 1.017 165 N CA 0.900 53.912 53.050 -0.063 0.000 0.861 165 N CB -0.212 38.257 38.487 -0.031 0.000 0.986 165 N HN 0.480 nan 8.380 nan 0.000 0.428 166 A N 0.698 123.458 122.820 -0.099 0.000 2.015 166 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 166 A C 2.038 179.545 177.584 -0.128 0.000 1.163 166 A CA 0.872 52.854 52.037 -0.091 0.000 0.646 166 A CB -0.367 18.587 19.000 -0.077 0.000 0.806 166 A HN 0.192 nan 8.150 nan 0.000 0.448 167 L N -1.286 119.789 121.223 -0.247 0.000 2.162 167 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 167 L C 2.461 179.158 176.870 -0.289 0.000 1.086 167 L CA 0.985 55.602 54.840 -0.372 0.000 0.778 167 L CB -0.304 41.261 42.059 -0.824 0.000 0.928 167 L HN 0.300 nan 8.230 nan 0.000 0.446 168 K N -0.042 120.207 120.400 -0.252 0.000 2.074 168 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 168 K C 1.981 178.616 176.600 0.058 0.000 1.048 168 K CA 1.769 58.062 56.287 0.009 0.000 0.926 168 K CB 0.001 32.529 32.500 0.046 0.000 0.713 168 K HN 0.295 nan 8.250 nan 0.000 0.444 169 E N -0.087 120.120 120.200 0.012 0.000 2.042 169 E HA -0.074 4.276 4.350 -0.000 0.000 0.189 169 E C 1.573 178.191 176.600 0.031 0.000 0.974 169 E CA 0.971 57.384 56.400 0.022 0.000 0.806 169 E CB 0.221 29.922 29.700 0.002 0.000 0.769 169 E HN 0.241 nan 8.360 nan 0.000 0.451 170 S N -0.139 115.570 115.700 0.015 0.000 2.727 170 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 170 S C 0.226 174.855 174.600 0.049 0.000 0.963 170 S CA -0.258 57.950 58.200 0.013 0.000 0.950 170 S CB -0.384 62.808 63.200 -0.013 0.000 0.779 170 S HN 0.204 nan 8.310 nan 0.000 0.532 171 Y N 2.484 122.761 120.300 -0.040 0.000 2.335 171 Y HA 0.523 5.073 4.550 -0.000 0.000 0.331 171 Y C 0.137 176.024 175.900 -0.022 0.000 1.094 171 Y CA -1.092 57.000 58.100 -0.013 0.000 1.253 171 Y CB 0.474 38.963 38.460 0.049 0.000 1.203 171 Y HN 0.308 nan 8.280 nan 0.000 0.508 172 A N 5.516 127.855 122.820 -0.802 0.000 2.331 172 A HA 0.394 4.714 4.320 -0.000 0.000 0.320 172 A C 0.598 177.621 177.584 -0.934 0.000 1.138 172 A CA -0.647 51.009 52.037 -0.635 0.000 0.790 172 A CB 0.759 19.569 19.000 -0.316 0.000 1.206 172 A HN 0.919 nan 8.150 nan 0.000 0.470 173 E N 1.481 121.367 120.200 -0.523 0.000 2.072 173 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 173 E C -0.023 176.533 176.600 -0.074 0.000 0.985 173 E CA 1.342 57.616 56.400 -0.210 0.000 0.801 173 E CB 0.014 29.729 29.700 0.025 0.000 0.750 173 E HN 0.687 nan 8.360 nan 0.000 0.452 174 N N 0.163 118.816 118.700 -0.078 0.000 2.467 174 N HA 0.231 4.971 4.740 -0.000 0.000 0.278 174 N C -0.968 174.545 175.510 0.006 0.000 1.306 174 N CA -0.060 52.980 53.050 -0.016 0.000 0.905 174 N CB 1.004 39.481 38.487 -0.016 0.000 1.236 174 N HN 0.072 nan 8.380 nan 0.000 0.509 175 A N 0.607 123.419 122.820 -0.014 0.000 2.531 175 A HA 0.315 4.635 4.320 -0.000 0.000 0.236 175 A C 0.986 178.639 177.584 0.114 0.000 1.062 175 A CA -0.279 51.759 52.037 0.002 0.000 0.760 175 A CB 0.016 18.985 19.000 -0.052 0.000 0.995 175 A HN 0.411 nan 8.150 nan 0.000 0.501 176 S N 1.854 117.596 115.700 0.070 0.000 2.572 176 S HA 0.120 4.590 4.470 -0.000 0.000 0.267 176 S C 1.155 175.777 174.600 0.036 0.000 1.361 176 S CA 0.098 58.357 58.200 0.099 0.000 1.009 176 S CB 0.253 63.474 63.200 0.035 0.000 0.888 176 S HN 1.195 nan 8.310 nan 0.000 0.553 177 L N 1.931 123.165 121.223 0.019 0.000 1.990 177 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 177 L C 2.558 179.304 176.870 -0.206 0.000 1.072 177 L CA 2.660 57.339 54.840 -0.269 0.000 0.755 177 L CB -1.939 40.036 42.059 -0.141 0.000 0.889 177 L HN 0.981 nan 8.230 nan 0.000 0.432 178 T N -0.889 113.607 114.554 -0.097 0.000 2.720 178 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 178 T C 1.496 176.152 174.700 -0.073 0.000 1.037 178 T CA 1.848 63.904 62.100 -0.073 0.000 1.144 178 T CB -0.584 68.260 68.868 -0.040 0.000 0.864 178 T HN 0.447 nan 8.240 nan 0.000 0.444 179 D N 1.078 121.439 120.400 -0.065 0.000 2.123 179 D HA 0.128 4.768 4.640 -0.000 0.000 0.200 179 D C 2.369 178.626 176.300 -0.073 0.000 0.976 179 D CA 0.994 54.959 54.000 -0.058 0.000 0.831 179 D CB -0.271 40.503 40.800 -0.044 0.000 0.974 179 D HN 0.382 nan 8.370 nan 0.000 0.469 180 A N 0.333 123.092 122.820 -0.102 0.000 1.933 180 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 180 A C 1.994 179.513 177.584 -0.108 0.000 1.175 180 A CA 0.854 52.828 52.037 -0.106 0.000 0.628 180 A CB -0.641 18.254 19.000 -0.175 0.000 0.814 180 A HN 0.240 nan 8.150 nan 0.000 0.444 181 L N -0.068 121.071 121.223 -0.140 0.000 2.017 181 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 181 L C 2.451 179.283 176.870 -0.063 0.000 1.073 181 L CA 1.981 56.757 54.840 -0.105 0.000 0.745 181 L CB -0.616 41.377 42.059 -0.111 0.000 0.894 181 L HN 0.350 nan 8.230 nan 0.000 0.432 182 R N -0.608 119.858 120.500 -0.057 0.000 2.081 182 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 182 R C 2.300 178.579 176.300 -0.035 0.000 1.131 182 R CA 1.824 57.899 56.100 -0.041 0.000 0.960 182 R CB -0.497 29.780 30.300 -0.038 0.000 0.856 182 R HN 0.407 nan 8.270 nan 0.000 0.436 183 I N 0.437 120.986 120.570 -0.036 0.000 2.361 183 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 183 I C 2.507 178.610 176.117 -0.023 0.000 1.133 183 I CA 1.169 62.454 61.300 -0.025 0.000 1.413 183 I CB -0.284 37.707 38.000 -0.016 0.000 1.073 183 I HN 0.210 nan 8.210 nan 0.000 0.424 184 A N 0.246 123.053 122.820 -0.022 0.000 1.874 184 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 184 A C 2.381 179.951 177.584 -0.022 0.000 1.189 184 A CA 1.126 53.151 52.037 -0.019 0.000 0.615 184 A CB -0.811 18.181 19.000 -0.013 0.000 0.830 184 A HN 0.186 nan 8.150 nan 0.000 0.443 185 V N 0.196 120.097 119.914 -0.022 0.000 2.407 185 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 185 V C 3.034 179.116 176.094 -0.020 0.000 1.055 185 V CA 1.881 64.170 62.300 -0.018 0.000 1.049 185 V CB -1.248 30.564 31.823 -0.018 0.000 0.662 185 V HN 0.597 nan 8.190 nan 0.000 0.455 186 A N 0.107 122.913 122.820 -0.024 0.000 1.902 186 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 186 A C 2.439 180.005 177.584 -0.030 0.000 1.181 186 A CA 2.103 54.124 52.037 -0.026 0.000 0.623 186 A CB -0.781 18.203 19.000 -0.027 0.000 0.818 186 A HN 0.571 nan 8.150 nan 0.000 0.443 187 A N -0.325 122.471 122.820 -0.040 0.000 1.933 187 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 187 A C 2.161 179.721 177.584 -0.040 0.000 1.175 187 A CA 1.482 53.488 52.037 -0.053 0.000 0.628 187 A CB -0.591 18.360 19.000 -0.082 0.000 0.814 187 A HN 0.475 nan 8.150 nan 0.000 0.444 188 L N -1.291 119.915 121.223 -0.028 0.000 2.046 188 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 188 L C 2.794 179.656 176.870 -0.013 0.000 1.077 188 L CA 1.577 56.408 54.840 -0.016 0.000 0.747 188 L CB -0.449 41.606 42.059 -0.006 0.000 0.896 188 L HN 0.370 nan 8.230 nan 0.000 0.432 189 R N -0.011 120.481 120.500 -0.013 0.000 2.120 189 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 189 R C 2.344 178.636 176.300 -0.012 0.000 1.123 189 R CA 1.235 57.328 56.100 -0.011 0.000 0.975 189 R CB -0.219 30.074 30.300 -0.011 0.000 0.866 189 R HN 0.380 nan 8.270 nan 0.000 0.446 190 A N 0.327 123.137 122.820 -0.017 0.000 1.902 190 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 190 A C 1.311 178.887 177.584 -0.014 0.000 1.181 190 A CA 1.596 53.623 52.037 -0.017 0.000 0.623 190 A CB -0.709 18.277 19.000 -0.024 0.000 0.818 190 A HN 0.469 nan 8.150 nan 0.000 0.443 204 G N 0.985 109.786 108.800 0.001 0.000 2.990 204 G HA2 0.546 4.505 3.960 -0.000 0.000 0.208 204 G HA3 0.546 4.505 3.960 -0.000 0.000 0.208 204 G C 0.853 175.754 174.900 0.003 0.000 1.334 204 G CA -0.188 44.912 45.100 0.000 0.000 1.024 204 G HN 0.149 nan 8.290 nan 0.000 0.574 205 V N 1.035 120.950 119.914 0.003 0.000 2.343 205 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 205 V C 3.215 179.314 176.094 0.009 0.000 1.051 205 V CA 2.429 64.733 62.300 0.006 0.000 1.036 205 V CB -0.900 30.925 31.823 0.004 0.000 0.654 205 V HN 0.740 nan 8.190 nan 0.000 0.451 206 A N 0.347 123.172 122.820 0.007 0.000 2.209 206 A HA -0.059 4.261 4.320 -0.000 0.000 0.212 206 A C 2.132 179.722 177.584 0.010 0.000 1.158 206 A CA 1.539 53.581 52.037 0.008 0.000 0.742 206 A CB -0.343 18.660 19.000 0.005 0.000 0.790 206 A HN 0.688 nan 8.150 nan 0.000 0.472 207 S N -1.766 113.940 115.700 0.011 0.000 2.701 207 S HA 0.553 5.023 4.470 -0.000 0.000 0.242 207 S C -0.023 174.589 174.600 0.020 0.000 1.025 207 S CA -0.463 57.746 58.200 0.014 0.000 1.016 207 S CB -0.174 63.032 63.200 0.010 0.000 0.977 207 S HN 0.235 nan 8.310 nan 0.000 0.546 208 L N 1.539 122.775 121.223 0.021 0.000 2.362 208 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 208 L C -0.514 176.379 176.870 0.037 0.000 1.002 208 L CA -0.435 54.421 54.840 0.028 0.000 0.818 208 L CB 2.331 44.401 42.059 0.019 0.000 1.298 208 L HN 0.203 nan 8.230 nan 0.000 0.420 209 E N 2.411 122.642 120.200 0.052 0.000 2.155 209 E HA 0.572 4.921 4.350 -0.000 0.000 0.264 209 E C -1.765 174.879 176.600 0.074 0.000 0.886 209 E CA -0.497 55.944 56.400 0.069 0.000 0.752 209 E CB 1.995 31.749 29.700 0.090 0.000 1.133 209 E HN 0.301 nan 8.360 nan 0.000 0.414 210 V N 2.555 122.506 119.914 0.060 0.000 2.735 210 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 210 V C -0.618 175.494 176.094 0.030 0.000 1.061 210 V CA -0.499 61.833 62.300 0.054 0.000 0.913 210 V CB 1.657 33.490 31.823 0.016 0.000 1.005 210 V HN 0.818 nan 8.190 nan 0.000 0.428 211 A N 3.293 126.142 122.820 0.049 0.000 2.612 211 A HA 0.944 5.264 4.320 -0.000 0.000 0.293 211 A C -1.154 176.442 177.584 0.021 0.000 1.075 211 A CA -0.359 51.623 52.037 -0.092 0.000 0.680 211 A CB 2.082 20.888 19.000 -0.323 0.000 1.279 211 A HN 1.671 nan 8.150 nan 0.000 0.411 212 V N -1.298 118.549 119.914 -0.112 0.000 3.001 212 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 212 V C -0.693 175.429 176.094 0.046 0.000 1.099 212 V CA -0.866 61.456 62.300 0.038 0.000 0.989 212 V CB 1.810 33.694 31.823 0.102 0.000 1.040 212 V HN 0.802 nan 8.190 nan 0.000 0.434 213 L N 2.582 123.905 121.223 0.168 0.000 2.321 213 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 213 L C -0.472 176.469 176.870 0.120 0.000 1.050 213 L CA -0.197 54.766 54.840 0.205 0.000 0.893 213 L CB 0.855 43.068 42.059 0.257 0.000 1.272 213 L HN 0.821 nan 8.230 nan 0.000 0.435 214 D N 2.667 123.129 120.400 0.103 0.000 2.374 214 D HA 0.169 4.808 4.640 -0.000 0.000 0.240 214 D C 1.032 177.368 176.300 0.060 0.000 1.229 214 D CA -0.092 53.954 54.000 0.076 0.000 0.895 214 D CB 1.794 42.644 40.800 0.083 0.000 1.046 214 D HN 0.529 nan 8.370 nan 0.000 0.498 215 A N 4.178 127.008 122.820 0.016 0.000 2.178 215 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 215 A C 1.831 179.484 177.584 0.115 0.000 1.157 215 A CA 0.946 53.006 52.037 0.038 0.000 0.689 215 A CB -0.399 18.588 19.000 -0.021 0.000 0.787 215 A HN 0.599 nan 8.150 nan 0.000 0.465 216 N N -0.687 118.085 118.700 0.120 0.000 2.353 216 N HA 0.005 4.745 4.740 -0.000 0.000 0.185 216 N C 0.483 176.121 175.510 0.213 0.000 1.098 216 N CA -0.033 53.148 53.050 0.218 0.000 0.872 216 N CB 0.068 38.639 38.487 0.140 0.000 0.970 216 N HN 0.138 nan 8.380 nan 0.000 0.467 217 R N 0.696 121.261 120.500 0.108 0.000 2.490 217 R HA 0.140 4.480 4.340 -0.000 0.000 0.280 217 R C -1.604 174.637 176.300 -0.100 0.000 1.077 217 R CA -1.505 54.593 56.100 -0.002 0.000 1.065 217 R CB 0.449 30.763 30.300 0.025 0.000 1.003 217 R HN 0.148 nan 8.270 nan 0.000 0.470 218 P HA -0.073 nan 4.420 nan 0.000 0.216 218 P C 0.834 178.060 177.300 -0.123 0.000 1.153 218 P CA 1.407 64.238 63.100 -0.449 0.000 0.848 218 P CB 0.371 31.839 31.700 -0.387 0.000 0.787 219 R N -2.145 118.320 120.500 -0.059 0.000 2.610 219 R HA 0.231 4.570 4.340 -0.000 0.000 0.171 219 R C 0.357 176.661 176.300 0.006 0.000 0.892 219 R CA -0.096 56.004 56.100 -0.001 0.000 1.086 219 R CB 0.609 30.902 30.300 -0.012 0.000 1.320 219 R HN -0.118 nan 8.270 nan 0.000 0.582 220 R N 0.904 121.407 120.500 0.005 0.000 2.205 220 R HA 0.298 4.638 4.340 -0.000 0.000 0.342 220 R C 0.297 176.647 176.300 0.085 0.000 1.058 220 R CA 0.155 56.278 56.100 0.040 0.000 0.904 220 R CB 1.606 31.928 30.300 0.038 0.000 1.089 220 R HN 0.320 nan 8.270 nan 0.000 0.471 221 A N 4.361 127.251 122.820 0.116 0.000 2.014 221 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 221 A C 0.566 178.268 177.584 0.196 0.000 1.163 221 A CA 0.395 52.515 52.037 0.138 0.000 0.652 221 A CB -0.032 19.047 19.000 0.132 0.000 0.808 221 A HN 0.628 nan 8.150 nan 0.000 0.449 222 F N 1.261 121.272 119.950 0.103 0.000 2.543 222 F HA 0.404 4.931 4.527 -0.000 0.000 0.375 222 F C 0.716 176.578 175.800 0.103 0.000 1.075 222 F CA 0.196 58.274 58.000 0.130 0.000 1.225 222 F CB 0.293 39.366 39.000 0.122 0.000 1.099 222 F HN 0.053 nan 8.300 nan 0.000 0.561 223 R N 6.133 126.405 120.500 -0.380 0.000 2.533 223 R HA 0.353 4.693 4.340 -0.000 0.000 0.288 223 R C -0.970 175.100 176.300 -0.383 0.000 1.039 223 R CA -0.934 55.036 56.100 -0.216 0.000 0.909 223 R CB 1.636 31.890 30.300 -0.076 0.000 1.195 223 R HN 0.731 nan 8.270 nan 0.000 0.438 224 R N 3.567 123.949 120.500 -0.196 0.000 2.357 224 R HA 0.400 4.740 4.340 -0.000 0.000 0.296 224 R C -0.160 176.106 176.300 -0.057 0.000 1.052 224 R CA -0.279 55.747 56.100 -0.123 0.000 0.988 224 R CB 1.020 31.336 30.300 0.027 0.000 1.025 224 R HN 0.441 nan 8.270 nan 0.000 0.469 225 I N 3.385 123.926 120.570 -0.047 0.000 2.337 225 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 225 I C 0.323 176.437 176.117 -0.005 0.000 1.041 225 I CA -0.291 60.994 61.300 -0.025 0.000 1.199 225 I CB 1.217 39.196 38.000 -0.035 0.000 1.370 225 I HN 0.678 nan 8.210 nan 0.000 0.470 226 T N 1.330 115.886 114.554 0.005 0.000 2.910 226 T HA 0.810 5.160 4.350 -0.000 0.000 0.287 226 T C 0.785 175.491 174.700 0.009 0.000 1.050 226 T CA -0.091 62.017 62.100 0.013 0.000 1.011 226 T CB 1.713 70.595 68.868 0.024 0.000 1.195 226 T HN 0.774 nan 8.240 nan 0.000 0.540 227 G N 1.631 110.438 108.800 0.011 0.000 2.652 227 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.318 227 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.318 227 G C 1.337 176.240 174.900 0.004 0.000 1.295 227 G CA 2.174 47.279 45.100 0.008 0.000 0.999 227 G HN 1.962 nan 8.290 nan 0.000 0.548 228 S N 0.180 115.882 115.700 0.004 0.000 2.399 228 S HA 0.127 4.597 4.470 -0.000 0.000 0.231 228 S C 2.618 177.218 174.600 0.000 0.000 1.022 228 S CA 2.211 60.412 58.200 0.002 0.000 0.983 228 S CB -0.582 62.620 63.200 0.003 0.000 0.803 228 S HN 1.931 nan 8.310 nan 0.000 0.480 229 A N 1.376 124.196 122.820 0.000 0.000 1.968 229 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 229 A C 2.130 179.710 177.584 -0.007 0.000 1.169 229 A CA 1.201 53.237 52.037 -0.002 0.000 0.638 229 A CB -0.606 18.394 19.000 -0.001 0.000 0.812 229 A HN 0.491 nan 8.150 nan 0.000 0.446 230 L N -0.856 120.363 121.223 -0.007 0.000 2.240 230 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 230 L C 2.230 179.093 176.870 -0.011 0.000 1.106 230 L CA 2.115 56.949 54.840 -0.011 0.000 0.793 230 L CB -0.522 41.533 42.059 -0.006 0.000 0.927 230 L HN 0.418 nan 8.230 nan 0.000 0.446 231 Q N 0.008 119.804 119.800 -0.007 0.000 2.119 231 Q HA -0.019 4.320 4.340 -0.000 0.000 0.201 231 Q C 2.096 178.090 176.000 -0.010 0.000 0.972 231 Q CA 1.672 57.471 55.803 -0.007 0.000 0.847 231 Q CB -0.340 28.395 28.738 -0.004 0.000 0.903 231 Q HN 0.571 nan 8.270 nan 0.000 0.433 232 A N -0.840 121.975 122.820 -0.009 0.000 2.225 232 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 232 A C 1.062 178.638 177.584 -0.014 0.000 1.164 232 A CA 0.862 52.893 52.037 -0.010 0.000 0.710 232 A CB -0.071 18.925 19.000 -0.007 0.000 0.780 232 A HN 0.368 nan 8.150 nan 0.000 0.473 233 L N -1.499 119.712 121.223 -0.020 0.000 2.858 233 L HA 0.426 4.766 4.340 -0.000 0.000 0.251 233 L C 0.323 177.175 176.870 -0.031 0.000 1.149 233 L CA 0.529 55.352 54.840 -0.029 0.000 0.955 233 L CB 0.093 42.128 42.059 -0.040 0.000 1.289 233 L HN 0.237 nan 8.230 nan 0.000 0.542 234 L N 0.000 121.209 121.223 -0.023 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 234 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502