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 2ai1_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYQD TAKWLLSHTE QRPQVAVICG SGLGGLVNKL TQAQTFDYSE DATA SEQUENCE IPNFPESXXX XXXGRLVFGI LNGRACVMMQ GRFHMYEGYP FWKVTFPVRV DATA SEQUENCE FRLLGVETLV VTNAAGGLNP NFEVGDIMLI RDHINLPGFS GENPLRGPNE DATA SEQUENCE ERFGVRFPAM SDAYDRDMRQ KAHSTWKQMG EQRELQEGTY VMLGGPNFET DATA SEQUENCE VAECRLLRNL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESQ DATA SEQUENCE GKANHEEVLE AGKQAAQKLE QFVSLLMASI 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 0.000 174.833 175.510 -1.128 0.000 1.280 3 N CA 0.000 52.528 53.050 -0.871 0.000 0.885 3 N CB 0.000 38.374 38.487 -0.188 0.000 1.341 4 G N 1.354 108.862 108.800 -2.154 0.000 3.189 4 G HA2 0.135 4.095 3.960 0.000 0.000 0.225 4 G HA3 0.135 4.095 3.960 0.000 0.000 0.225 4 G C -0.518 173.866 174.900 -0.860 0.000 1.159 4 G CA 0.402 44.611 45.100 -1.484 0.000 0.763 4 G HN 0.403 nan 8.290 nan 0.000 0.549 5 Y N 1.331 121.359 120.300 -0.453 0.000 2.352 5 Y HA 0.452 5.002 4.550 0.000 0.000 0.339 5 Y C 0.995 176.807 175.900 -0.146 0.000 0.992 5 Y CA -1.197 56.725 58.100 -0.296 0.000 1.100 5 Y CB 1.540 39.765 38.460 -0.393 0.000 1.192 5 Y HN 0.040 nan 8.280 nan 0.000 0.458 6 T N -1.343 113.248 114.554 0.063 0.000 2.847 6 T HA 0.087 4.437 4.350 0.000 0.000 0.279 6 T C 0.896 175.775 174.700 0.299 0.000 0.984 6 T CA -0.369 61.822 62.100 0.152 0.000 0.988 6 T CB 0.580 69.503 68.868 0.092 0.000 1.040 6 T HN 0.704 nan 8.240 nan 0.000 0.528 7 Y N 0.950 121.407 120.300 0.261 0.000 2.224 7 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 7 Y C 2.394 178.450 175.900 0.260 0.000 1.146 7 Y CA 1.842 60.144 58.100 0.337 0.000 1.182 7 Y CB -0.197 38.312 38.460 0.082 0.000 0.983 7 Y HN 0.736 nan 8.280 nan 0.000 0.524 8 E N 0.386 120.704 120.200 0.197 0.000 2.110 8 E HA -0.197 4.153 4.350 0.000 0.000 0.193 8 E C 1.734 178.360 176.600 0.043 0.000 0.988 8 E CA 1.494 57.949 56.400 0.091 0.000 0.804 8 E CB -0.383 29.377 29.700 0.100 0.000 0.745 8 E HN 0.514 nan 8.360 nan 0.000 0.458 9 D N -0.454 119.964 120.400 0.030 0.000 2.104 9 D HA -0.170 4.470 4.640 0.000 0.000 0.194 9 D C 1.801 178.101 176.300 -0.000 0.000 0.994 9 D CA 1.079 55.074 54.000 -0.008 0.000 0.830 9 D CB -0.379 40.398 40.800 -0.038 0.000 0.959 9 D HN 0.281 nan 8.370 nan 0.000 0.452 10 Y N 1.454 121.775 120.300 0.035 0.000 2.128 10 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 10 Y C 2.672 178.496 175.900 -0.126 0.000 1.154 10 Y CA 1.108 59.150 58.100 -0.097 0.000 1.149 10 Y CB -0.581 37.792 38.460 -0.144 0.000 0.976 10 Y HN 0.059 nan 8.280 nan 0.000 0.505 11 Q N -0.057 119.727 119.800 -0.027 0.000 2.050 11 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 11 Q C 1.741 177.773 176.000 0.053 0.000 0.980 11 Q CA 1.607 57.387 55.803 -0.039 0.000 0.840 11 Q CB -0.266 28.429 28.738 -0.072 0.000 0.898 11 Q HN 0.464 nan 8.270 nan 0.000 0.424 12 D N -0.021 120.421 120.400 0.069 0.000 2.104 12 D HA -0.137 4.503 4.640 0.000 0.000 0.194 12 D C 1.913 178.309 176.300 0.161 0.000 0.994 12 D CA 1.641 55.706 54.000 0.108 0.000 0.830 12 D CB -0.451 40.401 40.800 0.087 0.000 0.959 12 D HN 0.188 nan 8.370 nan 0.000 0.452 13 T N 0.448 115.095 114.554 0.155 0.000 2.746 13 T HA -0.094 4.256 4.350 0.000 0.000 0.267 13 T C 1.980 176.821 174.700 0.235 0.000 1.039 13 T CA 1.484 63.705 62.100 0.200 0.000 1.142 13 T CB -0.277 68.759 68.868 0.279 0.000 0.866 13 T HN 0.214 nan 8.240 nan 0.000 0.444 14 A N 1.547 124.469 122.820 0.171 0.000 1.898 14 A HA 0.041 4.361 4.320 0.000 0.000 0.216 14 A C 2.572 180.261 177.584 0.175 0.000 1.181 14 A CA 2.210 54.349 52.037 0.170 0.000 0.620 14 A CB -1.035 18.032 19.000 0.111 0.000 0.819 14 A HN 0.539 nan 8.150 nan 0.000 0.442 15 K N -1.295 119.199 120.400 0.157 0.000 2.103 15 K HA -0.223 4.097 4.320 0.000 0.000 0.207 15 K C 1.866 178.572 176.600 0.176 0.000 1.048 15 K CA 1.647 58.015 56.287 0.134 0.000 0.930 15 K CB -1.370 31.200 32.500 0.116 0.000 0.716 15 K HN 0.798 nan 8.250 nan 0.000 0.444 16 W N 0.678 122.016 121.300 0.063 0.000 2.358 16 W HA -0.073 4.587 4.660 0.000 0.000 0.303 16 W C 1.771 178.353 176.519 0.106 0.000 1.208 16 W CA 1.635 59.036 57.345 0.094 0.000 1.274 16 W CB -0.017 29.445 29.460 0.004 0.000 1.138 16 W HN 0.205 nan 8.180 nan 0.000 0.515 17 L N -0.017 121.412 121.223 0.343 0.000 2.056 17 L HA -0.223 4.117 4.340 0.000 0.000 0.207 17 L C 2.438 179.271 176.870 -0.061 0.000 1.078 17 L CA 1.071 55.971 54.840 0.101 0.000 0.749 17 L CB -0.968 41.235 42.059 0.240 0.000 0.901 17 L HN 0.030 nan 8.230 nan 0.000 0.433 18 L N -0.414 120.815 121.223 0.010 0.000 2.191 18 L HA -0.163 4.178 4.340 0.000 0.000 0.212 18 L C 2.612 179.416 176.870 -0.109 0.000 1.103 18 L CA 1.390 56.207 54.840 -0.037 0.000 0.769 18 L CB -0.466 41.600 42.059 0.013 0.000 0.908 18 L HN 0.395 nan 8.230 nan 0.000 0.438 19 S N -2.647 112.959 115.700 -0.157 0.000 2.558 19 S HA -0.058 4.412 4.470 0.000 0.000 0.217 19 S C 1.304 175.588 174.600 -0.527 0.000 0.975 19 S CA 0.082 58.103 58.200 -0.299 0.000 0.912 19 S CB -0.253 62.752 63.200 -0.326 0.000 0.776 19 S HN 0.473 nan 8.310 nan 0.000 0.526 20 H N 0.477 119.300 119.070 -0.412 0.000 2.652 20 H HA 0.446 5.002 4.556 0.000 0.000 0.274 20 H C 0.248 175.520 175.328 -0.092 0.000 1.021 20 H CA 0.526 56.361 56.048 -0.354 0.000 1.187 20 H CB 0.929 30.266 29.762 -0.709 0.000 1.505 20 H HN 0.390 nan 8.280 nan 0.000 0.530 21 T N -0.307 114.200 114.554 -0.077 0.000 2.923 21 T HA 0.086 4.436 4.350 0.000 0.000 0.311 21 T C 0.369 174.988 174.700 -0.135 0.000 1.183 21 T CA -0.722 61.321 62.100 -0.095 0.000 1.020 21 T CB 1.449 70.191 68.868 -0.210 0.000 1.165 21 T HN 0.318 nan 8.240 nan 0.000 0.482 22 E N 2.504 122.645 120.200 -0.098 0.000 2.442 22 E HA 0.045 4.395 4.350 0.000 0.000 0.195 22 E C 0.075 176.643 176.600 -0.055 0.000 1.030 22 E CA 0.147 56.505 56.400 -0.071 0.000 0.869 22 E CB 0.131 29.802 29.700 -0.049 0.000 0.857 22 E HN 0.543 nan 8.360 nan 0.000 0.505 23 Q N 1.319 121.075 119.800 -0.073 0.000 2.361 23 Q HA 0.142 4.482 4.340 0.000 0.000 0.276 23 Q C -0.429 175.593 176.000 0.037 0.000 1.022 23 Q CA 0.463 56.266 55.803 0.001 0.000 0.898 23 Q CB 0.689 29.462 28.738 0.058 0.000 1.246 23 Q HN -0.011 nan 8.270 nan 0.000 0.410 24 R N 2.787 123.341 120.500 0.090 0.000 2.513 24 R HA 0.309 4.649 4.340 0.000 0.000 0.283 24 R C -2.352 174.017 176.300 0.116 0.000 1.535 24 R CA -1.744 54.417 56.100 0.101 0.000 1.315 24 R CB 0.734 31.067 30.300 0.055 0.000 1.163 24 R HN 0.410 nan 8.270 nan 0.000 0.573 25 P HA 0.069 nan 4.420 nan 0.000 0.269 25 P C -0.391 176.929 177.300 0.033 0.000 1.209 25 P CA -0.127 63.025 63.100 0.086 0.000 0.776 25 P CB 1.503 33.234 31.700 0.052 0.000 0.876 26 Q N 0.665 120.465 119.800 0.000 0.000 2.316 26 Q HA 0.214 4.554 4.340 0.000 0.000 0.235 26 Q C -0.027 175.952 176.000 -0.035 0.000 0.863 26 Q CA 0.572 56.371 55.803 -0.007 0.000 0.939 26 Q CB 0.540 29.277 28.738 -0.002 0.000 1.108 26 Q HN 0.275 nan 8.270 nan 0.000 0.522 27 V N 0.423 120.297 119.914 -0.066 0.000 2.656 27 V HA 0.882 5.002 4.120 0.000 0.000 0.307 27 V C -0.955 175.031 176.094 -0.181 0.000 1.051 27 V CA -1.056 61.188 62.300 -0.093 0.000 0.893 27 V CB 1.733 33.514 31.823 -0.071 0.000 0.999 27 V HN 0.081 nan 8.190 nan 0.000 0.426 28 A N 3.734 126.424 122.820 -0.216 0.000 2.365 28 A HA 0.936 5.256 4.320 0.000 0.000 0.318 28 A C -1.141 176.324 177.584 -0.199 0.000 1.091 28 A CA -0.604 51.206 52.037 -0.379 0.000 0.763 28 A CB 1.879 20.472 19.000 -0.678 0.000 1.248 28 A HN 0.727 nan 8.150 nan 0.000 0.442 29 V N 3.211 123.016 119.914 -0.181 0.000 2.531 29 V HA 0.394 4.514 4.120 0.000 0.000 0.301 29 V C -0.567 175.503 176.094 -0.039 0.000 1.034 29 V CA -0.195 62.057 62.300 -0.079 0.000 0.865 29 V CB 1.630 33.419 31.823 -0.056 0.000 0.995 29 V HN 0.760 nan 8.190 nan 0.000 0.424 30 I N 3.753 124.310 120.570 -0.021 0.000 2.307 30 I HA 0.329 4.499 4.170 0.000 0.000 0.289 30 I C -0.208 175.887 176.117 -0.037 0.000 1.021 30 I CA -0.177 61.122 61.300 -0.002 0.000 1.224 30 I CB 1.122 39.118 38.000 -0.007 0.000 1.376 30 I HN 0.532 nan 8.210 nan 0.000 0.470 31 C N 5.838 125.133 119.300 -0.008 0.000 2.394 31 C HA 0.480 4.940 4.460 0.000 0.000 0.362 31 C C 1.342 176.339 174.990 0.012 0.000 1.268 31 C CA -0.583 58.436 59.018 0.000 0.000 1.828 31 C CB -0.282 27.474 27.740 0.026 0.000 2.442 31 C HN 0.935 nan 8.230 nan 0.000 0.549 32 G N 2.591 111.399 108.800 0.014 0.000 2.553 32 G HA2 0.408 4.368 3.960 0.000 0.000 0.278 32 G HA3 0.408 4.368 3.960 0.000 0.000 0.278 32 G C 0.134 175.095 174.900 0.101 0.000 1.349 32 G CA -0.283 44.854 45.100 0.061 0.000 1.037 32 G HN 0.950 nan 8.290 nan 0.000 0.508 33 S N -1.262 114.527 115.700 0.148 0.000 2.525 33 S HA 0.407 4.877 4.470 0.000 0.000 0.285 33 S C 1.365 176.035 174.600 0.118 0.000 1.283 33 S CA 0.418 58.711 58.200 0.155 0.000 1.072 33 S CB 0.740 64.067 63.200 0.212 0.000 0.867 33 S HN 2.371 nan 8.310 nan 0.000 0.492 34 G N 2.462 111.319 108.800 0.094 0.000 2.179 34 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 34 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 34 G C 0.345 175.290 174.900 0.075 0.000 0.977 34 G CA 0.337 45.479 45.100 0.071 0.000 0.641 34 G HN 0.812 nan 8.290 nan 0.000 0.533 35 L N 0.831 122.105 121.223 0.085 0.000 2.667 35 L HA 0.362 4.702 4.340 0.000 0.000 0.232 35 L C 2.490 179.404 176.870 0.072 0.000 1.138 35 L CA 0.496 55.392 54.840 0.092 0.000 0.921 35 L CB 0.056 42.181 42.059 0.111 0.000 1.180 35 L HN 0.212 nan 8.230 nan 0.000 0.487 36 G N 0.537 109.372 108.800 0.058 0.000 2.498 36 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 36 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 36 G C 1.502 176.423 174.900 0.036 0.000 1.119 36 G CA 0.690 45.816 45.100 0.042 0.000 0.766 36 G HN 0.482 nan 8.290 nan 0.000 0.552 37 G N 0.508 109.333 108.800 0.042 0.000 2.559 37 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 37 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 37 G C 1.564 176.486 174.900 0.037 0.000 1.126 37 G CA 0.388 45.509 45.100 0.036 0.000 0.778 37 G HN 0.447 nan 8.290 nan 0.000 0.543 38 L N 1.315 122.566 121.223 0.047 0.000 2.127 38 L HA -0.120 4.220 4.340 0.000 0.000 0.211 38 L C 2.938 179.825 176.870 0.029 0.000 1.089 38 L CA 1.585 56.454 54.840 0.048 0.000 0.757 38 L CB -0.121 41.975 42.059 0.063 0.000 0.899 38 L HN 0.240 nan 8.230 nan 0.000 0.434 39 V N -2.671 117.256 119.914 0.021 0.000 2.867 39 V HA -0.175 3.945 4.120 0.000 0.000 0.260 39 V C 1.779 177.880 176.094 0.012 0.000 1.099 39 V CA 1.748 64.055 62.300 0.012 0.000 1.122 39 V CB -1.087 30.740 31.823 0.007 0.000 0.708 39 V HN 0.506 nan 8.190 nan 0.000 0.490 40 N N 0.868 119.577 118.700 0.014 0.000 2.571 40 N HA -0.014 4.726 4.740 0.000 0.000 0.189 40 N C 1.311 176.827 175.510 0.011 0.000 1.154 40 N CA 0.660 53.717 53.050 0.011 0.000 0.907 40 N CB -0.054 38.441 38.487 0.012 0.000 0.977 40 N HN 0.522 nan 8.380 nan 0.000 0.449 41 K N 0.452 120.859 120.400 0.013 0.000 2.353 41 K HA 0.240 4.560 4.320 0.000 0.000 0.195 41 K C 0.530 177.135 176.600 0.008 0.000 1.031 41 K CA -0.170 56.124 56.287 0.011 0.000 1.079 41 K CB 0.533 33.041 32.500 0.014 0.000 0.857 41 K HN 0.158 nan 8.250 nan 0.000 0.535 42 L N 2.279 123.508 121.223 0.010 0.000 2.456 42 L HA 0.049 4.390 4.340 0.000 0.000 0.272 42 L C 0.884 177.762 176.870 0.012 0.000 1.189 42 L CA 0.039 54.886 54.840 0.012 0.000 0.846 42 L CB 0.499 42.568 42.059 0.018 0.000 1.111 42 L HN 0.078 nan 8.230 nan 0.000 0.475 43 T N -0.883 113.679 114.554 0.013 0.000 2.945 43 T HA 0.317 4.667 4.350 0.000 0.000 0.286 43 T C 0.040 174.749 174.700 0.016 0.000 1.025 43 T CA -0.775 61.331 62.100 0.011 0.000 1.039 43 T CB 1.531 70.403 68.868 0.007 0.000 1.068 43 T HN 0.655 nan 8.240 nan 0.000 0.497 44 Q N -0.598 119.208 119.800 0.010 0.000 2.435 44 Q HA -0.201 4.140 4.340 0.000 0.000 0.286 44 Q C 0.327 176.340 176.000 0.020 0.000 1.229 44 Q CA 0.366 56.175 55.803 0.010 0.000 0.884 44 Q CB -2.152 26.593 28.738 0.012 0.000 1.245 44 Q HN 1.038 nan 8.270 nan 0.000 0.488 45 A N 0.920 123.752 122.820 0.019 0.000 2.366 45 A HA 0.446 4.766 4.320 0.000 0.000 0.249 45 A C 0.155 177.742 177.584 0.004 0.000 1.084 45 A CA 0.200 52.256 52.037 0.032 0.000 0.794 45 A CB 0.877 19.891 19.000 0.022 0.000 1.034 45 A HN 0.362 nan 8.150 nan 0.000 0.491 46 Q N 0.214 120.026 119.800 0.020 0.000 2.268 46 Q HA 0.491 4.831 4.340 0.000 0.000 0.266 46 Q C -1.378 174.558 176.000 -0.107 0.000 1.006 46 Q CA -0.360 55.382 55.803 -0.103 0.000 0.824 46 Q CB 1.859 30.506 28.738 -0.151 0.000 1.306 46 Q HN 0.706 nan 8.270 nan 0.000 0.424 47 T N 3.496 117.899 114.554 -0.251 0.000 2.855 47 T HA 0.655 5.005 4.350 0.000 0.000 0.281 47 T C -1.164 173.312 174.700 -0.374 0.000 1.007 47 T CA -0.244 61.754 62.100 -0.169 0.000 1.009 47 T CB 0.497 69.320 68.868 -0.076 0.000 0.983 47 T HN 0.384 nan 8.240 nan 0.000 0.455 48 F N 1.329 121.371 119.950 0.152 0.000 2.536 48 F HA 0.334 4.861 4.527 0.000 0.000 0.322 48 F C 0.186 176.018 175.800 0.053 0.000 1.144 48 F CA -1.230 56.854 58.000 0.140 0.000 0.924 48 F CB 1.452 40.589 39.000 0.228 0.000 1.181 48 F HN 0.379 nan 8.300 nan 0.000 0.438 49 D N 1.725 122.233 120.400 0.180 0.000 2.399 49 D HA -0.009 4.631 4.640 0.000 0.000 0.241 49 D C 0.952 177.326 176.300 0.123 0.000 1.133 49 D CA 0.200 54.233 54.000 0.055 0.000 0.890 49 D CB 0.604 41.432 40.800 0.048 0.000 1.201 49 D HN 0.387 nan 8.370 nan 0.000 0.432 50 Y N 0.811 121.136 120.300 0.042 0.000 2.256 50 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 50 Y C 2.560 178.464 175.900 0.008 0.000 1.155 50 Y CA 1.092 59.191 58.100 -0.002 0.000 1.203 50 Y CB -1.231 37.419 38.460 0.317 0.000 0.980 50 Y HN 0.366 nan 8.280 nan 0.000 0.530 51 S N 0.341 116.157 115.700 0.194 0.000 2.419 51 S HA -0.222 4.249 4.470 0.000 0.000 0.235 51 S C 1.452 176.059 174.600 0.011 0.000 1.019 51 S CA 1.378 59.638 58.200 0.100 0.000 0.982 51 S CB -0.635 62.617 63.200 0.087 0.000 0.789 51 S HN 0.760 nan 8.310 nan 0.000 0.490 52 E N 0.725 120.922 120.200 -0.006 0.000 2.442 52 E HA 0.211 4.561 4.350 0.000 0.000 0.195 52 E C 0.148 176.498 176.600 -0.417 0.000 1.030 52 E CA -0.050 56.303 56.400 -0.078 0.000 0.869 52 E CB -0.295 29.465 29.700 0.100 0.000 0.857 52 E HN 0.563 nan 8.360 nan 0.000 0.505 53 I N 3.017 123.314 120.570 -0.455 0.000 2.325 53 I HA 0.220 4.390 4.170 0.000 0.000 0.291 53 I C -2.258 173.567 176.117 -0.487 0.000 1.019 53 I CA -2.660 58.172 61.300 -0.780 0.000 1.302 53 I CB 0.785 38.404 38.000 -0.636 0.000 1.401 53 I HN -0.258 nan 8.210 nan 0.000 0.485 54 P HA 0.026 nan 4.420 nan 0.000 0.264 54 P C -0.047 177.178 177.300 -0.125 0.000 1.183 54 P CA 0.562 63.460 63.100 -0.337 0.000 0.763 54 P CB 0.225 31.702 31.700 -0.372 0.000 0.807 55 N N -1.239 117.390 118.700 -0.119 0.000 2.961 55 N HA -0.240 4.500 4.740 0.000 0.000 0.223 55 N C -0.194 175.092 175.510 -0.374 0.000 0.866 55 N CA 0.189 53.120 53.050 -0.199 0.000 1.030 55 N CB -1.657 36.703 38.487 -0.212 0.000 1.037 55 N HN 0.301 nan 8.380 nan 0.000 0.608 56 F N 2.018 121.785 119.950 -0.305 0.000 2.529 56 F HA 0.217 4.744 4.527 0.000 0.000 0.365 56 F C -1.461 174.147 175.800 -0.319 0.000 1.102 56 F CA -1.436 56.411 58.000 -0.255 0.000 1.271 56 F CB 0.327 39.291 39.000 -0.061 0.000 1.120 56 F HN -0.149 nan 8.300 nan 0.000 0.579 57 P HA 0.193 nan 4.420 nan 0.000 0.269 57 P C -0.825 176.299 177.300 -0.293 0.000 1.215 57 P CA -0.066 62.608 63.100 -0.710 0.000 0.780 57 P CB 0.338 31.151 31.700 -1.478 0.000 0.898 58 E N 1.375 121.457 120.200 -0.198 0.000 2.316 58 E HA 0.317 4.667 4.350 0.000 0.000 0.275 58 E C 0.499 177.337 176.600 0.397 0.000 1.029 58 E CA -0.435 56.042 56.400 0.129 0.000 0.871 58 E CB 0.356 30.102 29.700 0.077 0.000 1.022 58 E HN 0.430 nan 8.360 nan 0.000 0.418 67 R N 0.727 120.614 120.500 -1.023 0.000 2.744 67 R HA 0.663 5.003 4.340 0.000 0.000 0.279 67 R C -1.374 174.820 176.300 -0.177 0.000 0.977 67 R CA -1.026 54.752 56.100 -0.537 0.000 0.906 67 R CB 2.872 33.052 30.300 -0.200 0.000 1.197 67 R HN 0.337 nan 8.270 nan 0.000 0.463 68 L N 2.688 124.000 121.223 0.148 0.000 2.305 68 L HA 0.485 4.825 4.340 0.000 0.000 0.284 68 L C -1.277 175.722 176.870 0.215 0.000 1.013 68 L CA -0.499 54.520 54.840 0.299 0.000 0.819 68 L CB 1.918 44.201 42.059 0.374 0.000 1.227 68 L HN 0.361 nan 8.230 nan 0.000 0.417 69 V N 5.620 125.578 119.914 0.072 0.000 2.487 69 V HA 0.478 4.598 4.120 0.000 0.000 0.298 69 V C -0.393 175.695 176.094 -0.010 0.000 1.028 69 V CA -0.509 61.839 62.300 0.081 0.000 0.860 69 V CB 1.313 33.157 31.823 0.035 0.000 0.991 69 V HN 0.492 nan 8.190 nan 0.000 0.427 70 F N 2.298 122.297 119.950 0.082 0.000 2.432 70 F HA 0.940 5.467 4.527 0.000 0.000 0.329 70 F C 0.923 176.737 175.800 0.024 0.000 1.076 70 F CA 0.236 58.276 58.000 0.066 0.000 1.018 70 F CB 2.096 41.167 39.000 0.119 0.000 1.201 70 F HN 0.762 nan 8.300 nan 0.000 0.489 71 G N 1.246 110.165 108.800 0.197 0.000 2.315 71 G HA2 0.355 4.315 3.960 0.000 0.000 0.294 71 G HA3 0.355 4.315 3.960 0.000 0.000 0.294 71 G C -2.304 172.634 174.900 0.062 0.000 1.300 71 G CA -0.981 44.181 45.100 0.105 0.000 0.843 71 G HN 0.309 nan 8.290 nan 0.000 0.527 72 I N 0.661 121.254 120.570 0.038 0.000 2.354 72 I HA 0.569 4.739 4.170 0.000 0.000 0.292 72 I C -0.724 175.398 176.117 0.008 0.000 0.989 72 I CA -0.781 60.531 61.300 0.020 0.000 1.188 72 I CB 1.161 39.170 38.000 0.016 0.000 1.342 72 I HN 0.438 nan 8.210 nan 0.000 0.457 73 L N 7.672 128.894 121.223 -0.002 0.000 2.372 73 L HA 0.451 4.791 4.340 0.000 0.000 0.273 73 L C 0.222 177.084 176.870 -0.014 0.000 0.989 73 L CA -0.104 54.731 54.840 -0.008 0.000 0.841 73 L CB 0.597 42.648 42.059 -0.014 0.000 1.225 73 L HN 0.668 nan 8.230 nan 0.000 0.414 74 N N 4.311 123.004 118.700 -0.012 0.000 2.705 74 N HA -0.191 4.549 4.740 0.000 0.000 0.255 74 N C 0.985 176.485 175.510 -0.017 0.000 1.008 74 N CA 1.718 54.759 53.050 -0.016 0.000 0.742 74 N CB -0.909 37.565 38.487 -0.023 0.000 0.906 74 N HN 1.349 nan 8.380 nan 0.000 0.541 75 G N -1.211 107.582 108.800 -0.011 0.000 2.234 75 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 75 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 75 G C 0.129 175.023 174.900 -0.010 0.000 0.987 75 G CA 0.650 45.744 45.100 -0.010 0.000 0.625 75 G HN 0.772 nan 8.290 nan 0.000 0.532 76 R N 1.043 121.535 120.500 -0.014 0.000 2.460 76 R HA 0.761 5.101 4.340 0.000 0.000 0.303 76 R C 0.314 176.610 176.300 -0.006 0.000 0.968 76 R CA 0.095 56.187 56.100 -0.014 0.000 0.889 76 R CB 1.050 31.334 30.300 -0.028 0.000 1.123 76 R HN 0.801 nan 8.270 nan 0.000 0.455 77 A N 3.640 126.462 122.820 0.003 0.000 2.396 77 A HA 0.417 4.737 4.320 0.000 0.000 0.279 77 A C -0.483 177.103 177.584 0.003 0.000 1.165 77 A CA -0.291 51.759 52.037 0.022 0.000 0.824 77 A CB -0.285 18.738 19.000 0.039 0.000 1.100 77 A HN 0.779 nan 8.150 nan 0.000 0.516 78 C N 1.019 120.317 119.300 -0.003 0.000 2.848 78 C HA 0.815 5.275 4.460 0.000 0.000 0.317 78 C C -0.039 174.877 174.990 -0.124 0.000 1.260 78 C CA -0.619 58.358 59.018 -0.069 0.000 1.656 78 C CB 1.606 29.302 27.740 -0.073 0.000 2.174 78 C HN 0.810 nan 8.230 nan 0.000 0.479 79 V N 3.041 122.777 119.914 -0.296 0.000 2.623 79 V HA 0.673 4.793 4.120 0.000 0.000 0.304 79 V C -1.064 174.767 176.094 -0.438 0.000 1.054 79 V CA -0.245 61.723 62.300 -0.553 0.000 0.882 79 V CB 1.508 32.785 31.823 -0.910 0.000 1.002 79 V HN 0.928 nan 8.190 nan 0.000 0.424 80 M N 6.976 126.408 119.600 -0.279 0.000 2.465 80 M HA 0.582 5.062 4.480 0.000 0.000 0.316 80 M C -0.749 175.554 176.300 0.005 0.000 1.121 80 M CA -0.543 54.681 55.300 -0.128 0.000 0.934 80 M CB 2.476 35.037 32.600 -0.065 0.000 1.692 80 M HN 0.434 nan 8.290 nan 0.000 0.444 81 M N 2.511 122.166 119.600 0.092 0.000 2.077 81 M HA 0.212 4.692 4.480 0.000 0.000 0.348 81 M C -0.199 176.181 176.300 0.133 0.000 1.252 81 M CA -0.067 55.370 55.300 0.227 0.000 1.096 81 M CB 0.853 33.602 32.600 0.248 0.000 1.568 81 M HN 0.602 nan 8.290 nan 0.000 0.456 82 Q N 3.479 123.339 119.800 0.100 0.000 2.566 82 Q HA 0.459 4.799 4.340 0.000 0.000 0.221 82 Q C -0.334 175.667 176.000 0.002 0.000 1.195 82 Q CA -0.149 55.666 55.803 0.020 0.000 0.967 82 Q CB 0.488 29.211 28.738 -0.026 0.000 1.337 82 Q HN 0.942 nan 8.270 nan 0.000 0.553 83 G N 2.767 111.587 108.800 0.034 0.000 2.906 83 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 83 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 83 G C -1.040 173.829 174.900 -0.052 0.000 1.170 83 G CA -0.496 44.615 45.100 0.019 0.000 0.775 83 G HN 0.736 nan 8.290 nan 0.000 0.630 84 R N -0.002 120.380 120.500 -0.195 0.000 3.018 84 R HA 0.934 5.274 4.340 0.000 0.000 0.243 84 R C -0.798 175.085 176.300 -0.695 0.000 1.315 84 R CA -1.106 54.694 56.100 -0.501 0.000 1.039 84 R CB 0.871 30.966 30.300 -0.341 0.000 1.315 84 R HN 0.401 nan 8.270 nan 0.000 0.492 85 F N -0.708 119.071 119.950 -0.284 0.000 2.483 85 F HA 0.503 5.030 4.527 0.000 0.000 0.329 85 F C -0.074 175.330 175.800 -0.659 0.000 1.064 85 F CA -0.674 57.140 58.000 -0.309 0.000 0.986 85 F CB 1.515 40.504 39.000 -0.017 0.000 1.218 85 F HN 0.475 nan 8.300 nan 0.000 0.484 86 H N 0.651 119.611 119.070 -0.183 0.000 2.768 86 H HA 0.310 4.866 4.556 0.000 0.000 0.371 86 H C 0.782 175.830 175.328 -0.466 0.000 1.151 86 H CA -0.867 54.908 56.048 -0.455 0.000 1.165 86 H CB 2.010 31.047 29.762 -1.208 0.000 1.722 86 H HN 0.727 nan 8.280 nan 0.000 0.543 87 M N 1.570 121.060 119.600 -0.184 0.000 2.159 87 M HA -0.169 4.311 4.480 0.000 0.000 0.263 87 M C 1.089 177.264 176.300 -0.208 0.000 1.063 87 M CA 1.763 56.913 55.300 -0.251 0.000 1.110 87 M CB -0.075 32.366 32.600 -0.264 0.000 1.374 87 M HN 0.831 nan 8.290 nan 0.000 0.411 88 Y N -0.031 120.225 120.300 -0.073 0.000 2.639 88 Y HA 0.051 4.601 4.550 0.000 0.000 0.297 88 Y C 1.269 177.076 175.900 -0.155 0.000 1.151 88 Y CA 0.923 58.952 58.100 -0.119 0.000 1.335 88 Y CB -1.479 36.900 38.460 -0.134 0.000 0.994 88 Y HN 0.410 nan 8.280 nan 0.000 0.548 89 E N 0.234 120.296 120.200 -0.230 0.000 2.481 89 E HA 0.195 4.545 4.350 0.000 0.000 0.195 89 E C 1.664 178.098 176.600 -0.277 0.000 1.047 89 E CA 0.532 56.761 56.400 -0.285 0.000 0.867 89 E CB -0.068 29.238 29.700 -0.656 0.000 0.858 89 E HN 0.715 nan 8.360 nan 0.000 0.513 90 G N 0.509 109.194 108.800 -0.191 0.000 2.179 90 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 90 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 90 G C -0.055 174.843 174.900 -0.004 0.000 0.990 90 G CA -0.445 44.606 45.100 -0.083 0.000 0.646 90 G HN 0.329 nan 8.290 nan 0.000 0.517 91 Y N 1.375 121.512 120.300 -0.271 0.000 2.359 91 Y HA 0.367 4.917 4.550 0.000 0.000 0.330 91 Y C -1.645 173.961 175.900 -0.490 0.000 1.143 91 Y CA -2.075 55.788 58.100 -0.395 0.000 1.318 91 Y CB 0.872 39.104 38.460 -0.381 0.000 1.234 91 Y HN 0.056 nan 8.280 nan 0.000 0.522 92 P HA 0.038 nan 4.420 nan 0.000 0.274 92 P C -0.005 176.986 177.300 -0.515 0.000 1.237 92 P CA -0.217 62.536 63.100 -0.577 0.000 0.793 92 P CB 0.604 31.841 31.700 -0.772 0.000 0.977 93 F N 0.201 120.028 119.950 -0.205 0.000 2.333 93 F HA -0.096 4.431 4.527 0.000 0.000 0.300 93 F C 2.024 177.793 175.800 -0.051 0.000 1.083 93 F CA 0.740 58.678 58.000 -0.103 0.000 1.395 93 F CB -1.075 37.916 39.000 -0.015 0.000 1.056 93 F HN 0.525 nan 8.300 nan 0.000 0.529 94 W N 0.228 121.631 121.300 0.172 0.000 2.525 94 W HA -0.030 4.630 4.660 0.000 0.000 0.259 94 W C 1.396 178.024 176.519 0.182 0.000 1.253 94 W CA 0.618 58.056 57.345 0.156 0.000 1.262 94 W CB -1.022 28.513 29.460 0.125 0.000 1.122 94 W HN 0.088 nan 8.180 nan 0.000 0.607 95 K N 0.845 121.033 120.400 -0.354 0.000 2.168 95 K HA -0.015 4.305 4.320 0.000 0.000 0.201 95 K C 2.189 178.670 176.600 -0.198 0.000 1.049 95 K CA 0.842 56.901 56.287 -0.380 0.000 0.974 95 K CB -0.237 31.681 32.500 -0.970 0.000 0.792 95 K HN -0.101 nan 8.250 nan 0.000 0.463 96 V N 1.846 121.708 119.914 -0.086 0.000 2.380 96 V HA -0.232 3.888 4.120 0.000 0.000 0.251 96 V C 2.133 178.302 176.094 0.125 0.000 1.063 96 V CA 2.401 64.772 62.300 0.118 0.000 1.055 96 V CB -0.710 31.242 31.823 0.216 0.000 0.657 96 V HN 0.541 nan 8.190 nan 0.000 0.455 97 T N -3.701 110.900 114.554 0.079 0.000 3.105 97 T HA 0.077 4.427 4.350 0.000 0.000 0.253 97 T C 1.408 176.076 174.700 -0.053 0.000 1.047 97 T CA -0.010 62.088 62.100 -0.003 0.000 0.944 97 T CB -0.394 68.458 68.868 -0.026 0.000 1.016 97 T HN 0.373 nan 8.240 nan 0.000 0.544 98 F N 3.581 123.428 119.950 -0.172 0.000 2.120 98 F HA 0.027 4.554 4.527 0.000 0.000 0.300 98 F C -1.103 174.437 175.800 -0.433 0.000 1.095 98 F CA 1.035 58.867 58.000 -0.280 0.000 1.249 98 F CB -0.947 37.737 39.000 -0.528 0.000 0.995 98 F HN 0.188 nan 8.300 nan 0.000 0.480 99 P HA -0.165 nan 4.420 nan 0.000 0.216 99 P C 1.997 178.561 177.300 -1.226 0.000 1.150 99 P CA 1.764 64.253 63.100 -1.018 0.000 0.837 99 P CB -0.079 31.155 31.700 -0.778 0.000 0.786 100 V N -0.004 119.477 119.914 -0.721 0.000 2.332 100 V HA -0.270 3.850 4.120 0.000 0.000 0.248 100 V C 2.411 178.255 176.094 -0.417 0.000 1.055 100 V CA 1.896 63.931 62.300 -0.442 0.000 1.038 100 V CB -1.011 30.672 31.823 -0.232 0.000 0.651 100 V HN 0.095 nan 8.190 nan 0.000 0.450 101 R N -0.598 119.566 120.500 -0.560 0.000 2.115 101 R HA -0.066 4.274 4.340 0.000 0.000 0.230 101 R C 2.219 178.274 176.300 -0.409 0.000 1.111 101 R CA 1.066 56.778 56.100 -0.648 0.000 0.976 101 R CB -0.392 29.193 30.300 -1.191 0.000 0.870 101 R HN 0.412 nan 8.270 nan 0.000 0.445 102 V N 0.530 120.134 119.914 -0.517 0.000 2.358 102 V HA -0.227 3.893 4.120 0.000 0.000 0.246 102 V C 1.934 178.020 176.094 -0.014 0.000 1.047 102 V CA 1.733 63.850 62.300 -0.304 0.000 1.035 102 V CB -0.522 31.037 31.823 -0.440 0.000 0.658 102 V HN 0.272 nan 8.190 nan 0.000 0.452 103 F N 0.174 120.074 119.950 -0.083 0.000 2.126 103 F HA -0.251 4.277 4.527 0.000 0.000 0.299 103 F C 2.751 178.546 175.800 -0.008 0.000 1.096 103 F CA 1.451 59.438 58.000 -0.023 0.000 1.255 103 F CB -0.305 38.667 39.000 -0.046 0.000 0.997 103 F HN 0.119 nan 8.300 nan 0.000 0.479 104 R N 1.633 122.226 120.500 0.155 0.000 2.091 104 R HA -0.150 4.190 4.340 0.000 0.000 0.238 104 R C 1.801 178.172 176.300 0.118 0.000 1.136 104 R CA 1.582 57.748 56.100 0.109 0.000 0.959 104 R CB -1.135 29.208 30.300 0.071 0.000 0.856 104 R HN 0.329 nan 8.270 nan 0.000 0.437 105 L N 0.190 121.480 121.223 0.112 0.000 2.362 105 L HA -0.027 4.313 4.340 0.000 0.000 0.219 105 L C 1.950 178.884 176.870 0.106 0.000 1.134 105 L CA 0.577 55.474 54.840 0.097 0.000 0.807 105 L CB -0.241 41.853 42.059 0.059 0.000 0.927 105 L HN 0.212 nan 8.230 nan 0.000 0.447 106 L N -0.741 120.569 121.223 0.145 0.000 2.418 106 L HA 0.097 4.437 4.340 0.000 0.000 0.218 106 L C 1.499 178.443 176.870 0.124 0.000 1.125 106 L CA 0.826 55.764 54.840 0.163 0.000 0.835 106 L CB -0.165 42.044 42.059 0.249 0.000 0.953 106 L HN 0.483 nan 8.230 nan 0.000 0.454 107 G N -0.505 108.358 108.800 0.106 0.000 2.175 107 G HA2 -0.203 3.757 3.960 0.000 0.000 0.182 107 G HA3 -0.203 3.757 3.960 0.000 0.000 0.182 107 G C 0.170 175.107 174.900 0.062 0.000 1.003 107 G CA -0.222 44.923 45.100 0.076 0.000 0.666 107 G HN 0.012 nan 8.290 nan 0.000 0.506 108 V N 0.827 120.783 119.914 0.070 0.000 2.740 108 V HA 0.285 4.405 4.120 0.000 0.000 0.303 108 V C 1.313 177.427 176.094 0.033 0.000 1.054 108 V CA 1.309 63.629 62.300 0.033 0.000 1.106 108 V CB 1.390 33.220 31.823 0.013 0.000 0.957 108 V HN 0.506 nan 8.190 nan 0.000 0.486 109 E N 1.233 121.441 120.200 0.013 0.000 2.421 109 E HA 0.140 4.490 4.350 0.000 0.000 0.209 109 E C 0.022 176.628 176.600 0.010 0.000 0.871 109 E CA 0.221 56.630 56.400 0.014 0.000 1.064 109 E CB 0.859 30.565 29.700 0.010 0.000 1.075 109 E HN 0.716 nan 8.360 nan 0.000 0.513 110 T N 1.388 115.942 114.554 -0.000 0.000 2.876 110 T HA 0.506 4.856 4.350 0.000 0.000 0.289 110 T C -1.296 173.404 174.700 -0.000 0.000 1.014 110 T CA -0.600 61.503 62.100 0.005 0.000 0.986 110 T CB 2.092 70.960 68.868 0.000 0.000 1.021 110 T HN -0.082 nan 8.240 nan 0.000 0.458 111 L N 3.619 124.856 121.223 0.023 0.000 2.356 111 L HA 0.756 5.096 4.340 0.000 0.000 0.277 111 L C -1.295 175.607 176.870 0.053 0.000 0.996 111 L CA -0.580 54.274 54.840 0.022 0.000 0.822 111 L CB 1.525 43.604 42.059 0.033 0.000 1.256 111 L HN 0.466 nan 8.230 nan 0.000 0.413 112 V N 5.649 125.587 119.914 0.039 0.000 2.398 112 V HA 0.627 4.747 4.120 0.000 0.000 0.286 112 V C -0.324 175.746 176.094 -0.041 0.000 1.026 112 V CA -0.605 61.740 62.300 0.075 0.000 0.868 112 V CB 1.657 33.547 31.823 0.112 0.000 0.982 112 V HN 0.631 nan 8.190 nan 0.000 0.443 113 V N 2.026 121.865 119.914 -0.126 0.000 2.555 113 V HA 0.989 5.109 4.120 0.000 0.000 0.302 113 V C -0.106 175.736 176.094 -0.420 0.000 1.038 113 V CA -0.280 61.897 62.300 -0.205 0.000 0.887 113 V CB 1.645 33.375 31.823 -0.155 0.000 0.991 113 V HN 0.951 nan 8.190 nan 0.000 0.434 114 T N 1.457 115.774 114.554 -0.394 0.000 2.906 114 T HA 0.867 5.217 4.350 0.000 0.000 0.295 114 T C -0.748 173.810 174.700 -0.237 0.000 1.061 114 T CA -0.413 61.375 62.100 -0.520 0.000 1.000 114 T CB 2.026 70.590 68.868 -0.506 0.000 1.103 114 T HN 1.507 nan 8.240 nan 0.000 0.486 115 N N -0.256 118.354 118.700 -0.150 0.000 2.927 115 N HA 0.609 5.349 4.740 0.000 0.000 0.248 115 N C -1.638 173.929 175.510 0.096 0.000 1.443 115 N CA -1.007 52.041 53.050 -0.003 0.000 0.870 115 N CB 1.212 39.685 38.487 -0.023 0.000 1.444 115 N HN 0.999 nan 8.380 nan 0.000 0.519 116 A N -0.284 122.628 122.820 0.153 0.000 2.292 116 A HA 0.925 5.245 4.320 0.000 0.000 0.319 116 A C -0.433 177.280 177.584 0.215 0.000 1.206 116 A CA -0.068 52.072 52.037 0.172 0.000 0.835 116 A CB 0.197 19.298 19.000 0.169 0.000 1.164 116 A HN 1.140 nan 8.150 nan 0.000 0.505 117 A N 1.362 124.305 122.820 0.206 0.000 2.566 117 A HA 0.861 5.181 4.320 0.000 0.000 0.292 117 A C 0.090 177.775 177.584 0.168 0.000 1.112 117 A CA -0.143 52.026 52.037 0.220 0.000 0.707 117 A CB 1.220 20.397 19.000 0.295 0.000 1.302 117 A HN 1.806 nan 8.150 nan 0.000 0.409 118 G N -0.312 108.575 108.800 0.145 0.000 2.348 118 G HA2 0.530 4.490 3.960 0.000 0.000 0.312 118 G HA3 0.530 4.490 3.960 0.000 0.000 0.312 118 G C 0.255 175.223 174.900 0.114 0.000 1.126 118 G CA 0.146 45.314 45.100 0.113 0.000 0.865 118 G HN 1.231 nan 8.290 nan 0.000 0.474 119 G N 0.724 109.601 108.800 0.127 0.000 2.355 119 G HA2 0.415 4.375 3.960 0.000 0.000 0.276 119 G HA3 0.415 4.375 3.960 0.000 0.000 0.276 119 G C 0.721 175.650 174.900 0.049 0.000 1.198 119 G CA -0.509 44.701 45.100 0.183 0.000 0.876 119 G HN 0.532 nan 8.290 nan 0.000 0.478 120 L N 2.154 123.362 121.223 -0.025 0.000 2.388 120 L HA 0.161 4.501 4.340 0.000 0.000 0.209 120 L C 1.341 178.079 176.870 -0.221 0.000 1.061 120 L CA -0.217 54.560 54.840 -0.104 0.000 0.834 120 L CB -0.049 41.956 42.059 -0.091 0.000 1.029 120 L HN 0.435 nan 8.230 nan 0.000 0.473 121 N N 1.446 119.864 118.700 -0.470 0.000 2.452 121 N HA 0.008 4.748 4.740 0.000 0.000 0.266 121 N C -1.873 173.366 175.510 -0.452 0.000 1.209 121 N CA -1.113 51.536 53.050 -0.667 0.000 0.929 121 N CB 1.644 39.238 38.487 -1.489 0.000 1.063 121 N HN -0.110 nan 8.380 nan 0.000 0.472 122 P HA -0.084 nan 4.420 nan 0.000 0.219 122 P C 0.913 178.177 177.300 -0.060 0.000 1.146 122 P CA 1.507 64.537 63.100 -0.117 0.000 0.808 122 P CB -0.043 31.604 31.700 -0.089 0.000 0.779 123 N N -1.311 117.343 118.700 -0.077 0.000 2.494 123 N HA -0.037 4.704 4.740 0.000 0.000 0.182 123 N C 0.636 176.291 175.510 0.241 0.000 1.076 123 N CA 0.218 53.300 53.050 0.054 0.000 0.908 123 N CB -0.986 37.534 38.487 0.056 0.000 0.967 123 N HN 0.128 nan 8.380 nan 0.000 0.449 124 F N 0.631 120.571 119.950 -0.016 0.000 2.406 124 F HA 0.360 4.887 4.527 0.000 0.000 0.327 124 F C 0.331 176.123 175.800 -0.013 0.000 1.153 124 F CA -0.731 57.259 58.000 -0.016 0.000 1.218 124 F CB 0.882 39.874 39.000 -0.014 0.000 1.215 124 F HN 0.187 nan 8.300 nan 0.000 0.570 125 E N 0.796 121.089 120.200 0.155 0.000 2.367 125 E HA 0.247 4.597 4.350 0.000 0.000 0.273 125 E C -1.011 175.612 176.600 0.039 0.000 0.903 125 E CA -0.855 55.591 56.400 0.076 0.000 0.764 125 E CB 2.519 32.246 29.700 0.046 0.000 1.252 125 E HN 0.168 nan 8.360 nan 0.000 0.446 126 V N 1.412 121.345 119.914 0.032 0.000 2.644 126 V HA 0.193 4.313 4.120 0.000 0.000 0.305 126 V C 1.528 177.626 176.094 0.006 0.000 1.053 126 V CA 2.085 64.397 62.300 0.019 0.000 1.186 126 V CB 0.169 31.999 31.823 0.013 0.000 0.895 126 V HN 1.054 nan 8.190 nan 0.000 0.490 127 G N 3.553 112.354 108.800 0.002 0.000 2.254 127 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 127 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 127 G C 0.028 174.910 174.900 -0.030 0.000 1.003 127 G CA 0.047 45.146 45.100 -0.000 0.000 0.622 127 G HN 0.675 nan 8.290 nan 0.000 0.507 128 D N 1.048 121.402 120.400 -0.077 0.000 2.419 128 D HA 0.381 5.022 4.640 0.000 0.000 0.236 128 D C 0.752 176.920 176.300 -0.219 0.000 1.165 128 D CA 0.334 54.226 54.000 -0.180 0.000 0.882 128 D CB 0.520 41.139 40.800 -0.301 0.000 1.201 128 D HN 0.176 nan 8.370 nan 0.000 0.443 129 I N 2.237 122.613 120.570 -0.323 0.000 2.362 129 I HA 0.247 4.417 4.170 0.000 0.000 0.289 129 I C 0.138 175.995 176.117 -0.432 0.000 0.994 129 I CA -0.392 60.703 61.300 -0.340 0.000 1.158 129 I CB 0.917 38.627 38.000 -0.484 0.000 1.315 129 I HN 0.248 nan 8.210 nan 0.000 0.451 130 M N 7.429 126.856 119.600 -0.288 0.000 2.072 130 M HA 0.436 4.916 4.480 0.000 0.000 0.331 130 M C -1.045 175.182 176.300 -0.123 0.000 1.004 130 M CA -0.653 54.480 55.300 -0.279 0.000 0.952 130 M CB 0.984 33.424 32.600 -0.266 0.000 1.511 130 M HN 0.398 nan 8.290 nan 0.000 0.422 131 L N 5.431 126.558 121.223 -0.160 0.000 2.456 131 L HA 0.212 4.552 4.340 0.000 0.000 0.272 131 L C -0.126 176.652 176.870 -0.152 0.000 1.189 131 L CA 0.054 54.823 54.840 -0.119 0.000 0.846 131 L CB 0.328 42.311 42.059 -0.127 0.000 1.111 131 L HN 0.675 nan 8.230 nan 0.000 0.475 132 I N 3.477 123.881 120.570 -0.277 0.000 2.301 132 I HA 0.127 4.297 4.170 0.000 0.000 0.292 132 I C 1.186 176.991 176.117 -0.519 0.000 1.046 132 I CA 0.045 61.097 61.300 -0.413 0.000 1.282 132 I CB 1.135 38.760 38.000 -0.624 0.000 1.409 132 I HN 0.674 nan 8.210 nan 0.000 0.484 133 R N 3.453 123.766 120.500 -0.311 0.000 2.223 133 R HA 0.100 4.440 4.340 0.000 0.000 0.198 133 R C -0.139 176.060 176.300 -0.168 0.000 0.984 133 R CA 0.668 56.666 56.100 -0.170 0.000 1.018 133 R CB 0.448 30.730 30.300 -0.031 0.000 0.945 133 R HN 0.715 nan 8.270 nan 0.000 0.479 134 D N -1.218 119.024 120.400 -0.263 0.000 2.710 134 D HA 0.128 4.768 4.640 0.000 0.000 0.276 134 D C -1.662 174.635 176.300 -0.005 0.000 1.267 134 D CA -0.535 53.421 54.000 -0.074 0.000 0.772 134 D CB 1.052 41.856 40.800 0.007 0.000 1.299 134 D HN 0.291 nan 8.370 nan 0.000 0.421 135 H N -0.879 118.293 119.070 0.171 0.000 2.977 135 H HA 0.710 5.266 4.556 0.000 0.000 0.350 135 H C -0.947 174.448 175.328 0.111 0.000 1.238 135 H CA -1.066 55.081 56.048 0.164 0.000 1.124 135 H CB 1.349 31.270 29.762 0.264 0.000 1.866 135 H HN 0.271 nan 8.280 nan 0.000 0.550 136 I N 2.146 122.907 120.570 0.319 0.000 2.439 136 I HA 0.084 4.254 4.170 0.000 0.000 0.285 136 I C -0.517 175.568 176.117 -0.054 0.000 1.021 136 I CA -0.662 60.712 61.300 0.124 0.000 1.091 136 I CB 1.619 39.640 38.000 0.035 0.000 1.242 136 I HN 0.491 nan 8.210 nan 0.000 0.439 137 N N 7.181 125.779 118.700 -0.170 0.000 2.767 137 N HA 0.303 5.043 4.740 0.000 0.000 0.238 137 N C 0.716 175.876 175.510 -0.584 0.000 1.083 137 N CA -0.161 52.705 53.050 -0.306 0.000 0.964 137 N CB 0.621 38.979 38.487 -0.216 0.000 1.252 137 N HN 0.610 nan 8.380 nan 0.000 0.512 138 L N 2.799 123.727 121.223 -0.491 0.000 2.046 138 L HA -0.042 4.298 4.340 0.000 0.000 0.208 138 L C -0.610 176.136 176.870 -0.206 0.000 1.077 138 L CA 1.215 55.761 54.840 -0.490 0.000 0.747 138 L CB -1.235 40.703 42.059 -0.202 0.000 0.896 138 L HN 0.381 nan 8.230 nan 0.000 0.432 139 P HA -0.127 nan 4.420 nan 0.000 0.218 139 P C 1.584 178.950 177.300 0.109 0.000 1.149 139 P CA 1.612 64.767 63.100 0.092 0.000 0.817 139 P CB -0.167 31.683 31.700 0.249 0.000 0.785 140 G N -1.491 107.323 108.800 0.025 0.000 2.448 140 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 140 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 140 G C 1.393 176.432 174.900 0.233 0.000 1.127 140 G CA 0.115 45.269 45.100 0.090 0.000 0.766 140 G HN 0.250 nan 8.290 nan 0.000 0.552 141 F N 1.650 121.645 119.950 0.076 0.000 2.202 141 F HA -0.140 4.387 4.527 0.000 0.000 0.301 141 F C 2.877 178.714 175.800 0.063 0.000 1.082 141 F CA 0.948 58.986 58.000 0.065 0.000 1.313 141 F CB 0.140 39.174 39.000 0.057 0.000 1.024 141 F HN 0.305 nan 8.300 nan 0.000 0.495 142 S N -0.930 114.924 115.700 0.257 0.000 2.556 142 S HA 0.392 4.862 4.470 0.000 0.000 0.216 142 S C 1.354 176.037 174.600 0.137 0.000 0.970 142 S CA 0.373 58.672 58.200 0.165 0.000 0.912 142 S CB 0.667 63.946 63.200 0.132 0.000 0.790 142 S HN 0.529 nan 8.310 nan 0.000 0.504 143 G N 0.941 109.834 108.800 0.155 0.000 2.218 143 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 143 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 143 G C -0.213 174.779 174.900 0.154 0.000 0.994 143 G CA -0.217 44.965 45.100 0.136 0.000 0.637 143 G HN 0.460 nan 8.290 nan 0.000 0.505 144 E N 1.622 121.931 120.200 0.181 0.000 1.985 144 E HA 0.248 4.598 4.350 0.000 0.000 0.268 144 E C -0.164 176.665 176.600 0.382 0.000 1.219 144 E CA 0.111 56.669 56.400 0.262 0.000 0.942 144 E CB 0.320 30.168 29.700 0.246 0.000 1.045 144 E HN 0.454 nan 8.360 nan 0.000 0.413 145 N N 3.556 122.447 118.700 0.318 0.000 2.287 145 N HA 0.187 4.928 4.740 0.000 0.000 0.289 145 N C -2.183 173.445 175.510 0.197 0.000 1.066 145 N CA -1.718 51.439 53.050 0.178 0.000 0.841 145 N CB 2.306 40.849 38.487 0.095 0.000 1.599 145 N HN -0.055 nan 8.380 nan 0.000 0.476 146 P HA -0.043 nan 4.420 nan 0.000 0.225 146 P C 1.064 178.409 177.300 0.074 0.000 1.148 146 P CA 0.843 64.029 63.100 0.143 0.000 0.779 146 P CB 0.584 32.293 31.700 0.015 0.000 0.780 147 L N -1.312 119.904 121.223 -0.011 0.000 2.592 147 L HA 0.159 4.499 4.340 0.000 0.000 0.227 147 L C 1.647 178.501 176.870 -0.026 0.000 1.127 147 L CA -0.351 54.436 54.840 -0.088 0.000 0.884 147 L CB -0.403 41.547 42.059 -0.183 0.000 1.065 147 L HN -0.100 nan 8.230 nan 0.000 0.457 148 R N 1.339 121.867 120.500 0.046 0.000 2.522 148 R HA 0.362 4.702 4.340 0.000 0.000 0.284 148 R C 0.223 176.542 176.300 0.031 0.000 1.032 148 R CA 0.981 57.114 56.100 0.053 0.000 1.049 148 R CB 0.256 30.615 30.300 0.098 0.000 0.956 148 R HN 0.224 nan 8.270 nan 0.000 0.422 149 G N 3.978 112.782 108.800 0.006 0.000 2.408 149 G HA2 -0.129 3.831 3.960 0.000 0.000 0.682 149 G HA3 -0.129 3.831 3.960 0.000 0.000 0.682 149 G C -2.722 172.164 174.900 -0.024 0.000 1.303 149 G CA -1.164 43.929 45.100 -0.013 0.000 0.966 149 G HN 0.552 nan 8.290 nan 0.000 0.560 150 P HA 0.260 nan 4.420 nan 0.000 0.265 150 P C -0.033 177.258 177.300 -0.015 0.000 1.187 150 P CA -0.048 63.038 63.100 -0.023 0.000 0.766 150 P CB 0.411 32.100 31.700 -0.018 0.000 0.820 151 N N 1.919 120.602 118.700 -0.028 0.000 2.514 151 N HA 0.144 4.884 4.740 0.000 0.000 0.277 151 N C -0.514 175.022 175.510 0.042 0.000 1.126 151 N CA -0.340 52.709 53.050 -0.002 0.000 0.978 151 N CB 0.515 38.980 38.487 -0.037 0.000 1.106 151 N HN 0.206 nan 8.380 nan 0.000 0.461 152 E N 2.021 122.295 120.200 0.123 0.000 2.070 152 E HA 0.129 4.479 4.350 0.000 0.000 0.261 152 E C 0.054 176.706 176.600 0.086 0.000 0.926 152 E CA -0.069 56.392 56.400 0.103 0.000 0.760 152 E CB 0.215 30.047 29.700 0.219 0.000 1.133 152 E HN 0.599 nan 8.360 nan 0.000 0.420 153 E N 2.918 123.109 120.200 -0.015 0.000 2.209 153 E HA -0.207 4.144 4.350 0.000 0.000 0.196 153 E C 1.192 177.727 176.600 -0.107 0.000 0.993 153 E CA 0.700 57.074 56.400 -0.045 0.000 0.819 153 E CB 0.143 29.805 29.700 -0.065 0.000 0.745 153 E HN 0.458 nan 8.360 nan 0.000 0.477 154 R N -0.662 119.698 120.500 -0.234 0.000 2.241 154 R HA -0.095 4.245 4.340 0.000 0.000 0.224 154 R C 1.602 177.747 176.300 -0.258 0.000 1.101 154 R CA 0.941 56.826 56.100 -0.359 0.000 0.995 154 R CB -0.005 29.827 30.300 -0.780 0.000 0.870 154 R HN 0.230 nan 8.270 nan 0.000 0.463 155 F N -1.200 118.725 119.950 -0.041 0.000 2.419 155 F HA 0.261 4.788 4.527 0.000 0.000 0.283 155 F C 1.438 177.073 175.800 -0.274 0.000 1.044 155 F CA 0.168 58.137 58.000 -0.051 0.000 1.376 155 F CB 0.656 39.698 39.000 0.070 0.000 1.131 155 F HN 0.067 nan 8.300 nan 0.000 0.585 156 G N -0.508 108.171 108.800 -0.202 0.000 2.490 156 G HA2 0.398 4.358 3.960 0.000 0.000 0.308 156 G HA3 0.398 4.358 3.960 0.000 0.000 0.308 156 G C -1.690 173.060 174.900 -0.251 0.000 1.286 156 G CA -0.261 44.475 45.100 -0.607 0.000 0.825 156 G HN 0.057 nan 8.290 nan 0.000 0.479 157 V N -1.193 118.620 119.914 -0.169 0.000 2.904 157 V HA 0.682 4.802 4.120 0.000 0.000 0.305 157 V C 1.777 177.935 176.094 0.106 0.000 1.067 157 V CA 0.214 62.525 62.300 0.018 0.000 1.044 157 V CB 1.441 33.281 31.823 0.028 0.000 1.050 157 V HN 0.978 nan 8.190 nan 0.000 0.475 158 R N 2.222 122.683 120.500 -0.066 0.000 2.081 158 R HA 0.059 4.399 4.340 0.000 0.000 0.235 158 R C 0.477 176.493 176.300 -0.474 0.000 1.131 158 R CA 1.749 57.637 56.100 -0.353 0.000 0.960 158 R CB -0.423 29.480 30.300 -0.661 0.000 0.856 158 R HN 0.746 nan 8.270 nan 0.000 0.436 159 F N 2.727 122.728 119.950 0.086 0.000 2.371 159 F HA 0.412 4.939 4.527 0.000 0.000 0.343 159 F C -1.890 173.957 175.800 0.077 0.000 1.150 159 F CA -2.370 55.674 58.000 0.072 0.000 1.220 159 F CB 1.045 40.076 39.000 0.051 0.000 1.475 159 F HN 0.027 nan 8.300 nan 0.000 0.521 160 P HA 0.285 nan 4.420 nan 0.000 0.275 160 P C -0.400 176.982 177.300 0.137 0.000 1.227 160 P CA -0.164 63.039 63.100 0.172 0.000 0.781 160 P CB 1.491 33.312 31.700 0.202 0.000 0.906 161 A N 2.974 125.851 122.820 0.096 0.000 2.351 161 A HA 0.408 4.729 4.320 0.000 0.000 0.257 161 A C 0.673 178.285 177.584 0.047 0.000 1.087 161 A CA -0.228 51.850 52.037 0.068 0.000 0.798 161 A CB 0.316 19.345 19.000 0.048 0.000 1.033 161 A HN 0.582 nan 8.150 nan 0.000 0.488 162 M N 1.349 120.970 119.600 0.034 0.000 2.268 162 M HA 0.081 4.561 4.480 0.000 0.000 0.355 162 M C 1.602 177.880 176.300 -0.036 0.000 0.938 162 M CA 0.863 56.162 55.300 -0.001 0.000 1.025 162 M CB 0.001 32.623 32.600 0.037 0.000 1.773 162 M HN 0.817 nan 8.290 nan 0.000 0.613 163 S N -0.182 115.516 115.700 -0.003 0.000 2.474 163 S HA -0.050 4.420 4.470 0.000 0.000 0.235 163 S C 0.933 175.538 174.600 0.008 0.000 0.997 163 S CA 1.201 59.403 58.200 0.002 0.000 0.949 163 S CB -0.498 62.713 63.200 0.020 0.000 0.766 163 S HN 0.596 nan 8.310 nan 0.000 0.517 164 D N 0.313 120.712 120.400 -0.002 0.000 2.670 164 D HA 0.501 5.141 4.640 0.000 0.000 0.255 164 D C 1.207 177.488 176.300 -0.032 0.000 1.286 164 D CA 0.173 54.178 54.000 0.008 0.000 0.830 164 D CB 0.120 40.929 40.800 0.015 0.000 1.065 164 D HN 0.305 nan 8.370 nan 0.000 0.486 165 A N 0.088 122.843 122.820 -0.108 0.000 1.883 165 A HA -0.142 4.178 4.320 0.000 0.000 0.217 165 A C 0.380 177.733 177.584 -0.384 0.000 1.186 165 A CA 0.790 52.651 52.037 -0.294 0.000 0.624 165 A CB -0.829 17.873 19.000 -0.497 0.000 0.822 165 A HN 0.324 nan 8.150 nan 0.000 0.444 166 Y N 1.346 121.643 120.300 -0.004 0.000 2.595 166 Y HA 0.227 4.777 4.550 0.000 0.000 0.347 166 Y C 0.329 176.262 175.900 0.054 0.000 1.025 166 Y CA -1.372 56.737 58.100 0.017 0.000 1.295 166 Y CB 0.012 38.465 38.460 -0.012 0.000 1.147 166 Y HN 0.287 nan 8.280 nan 0.000 0.515 167 D N 2.874 123.366 120.400 0.153 0.000 2.793 167 D HA -0.153 4.487 4.640 0.000 0.000 0.230 167 D C 1.397 177.799 176.300 0.169 0.000 1.139 167 D CA 0.604 54.687 54.000 0.138 0.000 0.838 167 D CB 0.749 41.624 40.800 0.126 0.000 1.149 167 D HN 0.873 nan 8.370 nan 0.000 0.526 168 R N 3.491 124.068 120.500 0.128 0.000 2.081 168 R HA -0.172 4.168 4.340 0.000 0.000 0.235 168 R C 2.276 178.652 176.300 0.125 0.000 1.131 168 R CA 2.576 58.752 56.100 0.127 0.000 0.960 168 R CB -1.835 28.521 30.300 0.094 0.000 0.856 168 R HN 0.775 nan 8.270 nan 0.000 0.436 169 D N 0.654 121.114 120.400 0.099 0.000 2.087 169 D HA -0.161 4.479 4.640 0.000 0.000 0.192 169 D C 2.129 178.483 176.300 0.089 0.000 0.993 169 D CA 1.955 56.003 54.000 0.081 0.000 0.828 169 D CB -0.297 40.536 40.800 0.054 0.000 0.968 169 D HN 0.445 nan 8.370 nan 0.000 0.448 170 M N 0.300 119.959 119.600 0.098 0.000 2.143 170 M HA -0.182 4.298 4.480 0.000 0.000 0.258 170 M C 3.012 179.397 176.300 0.142 0.000 1.071 170 M CA 2.273 57.615 55.300 0.070 0.000 1.088 170 M CB -0.908 31.785 32.600 0.154 0.000 1.360 170 M HN 0.578 nan 8.290 nan 0.000 0.404 171 R N 0.236 120.892 120.500 0.259 0.000 2.092 171 R HA -0.066 4.274 4.340 0.000 0.000 0.231 171 R C 2.080 178.523 176.300 0.239 0.000 1.119 171 R CA 2.076 58.350 56.100 0.290 0.000 0.970 171 R CB -1.972 28.480 30.300 0.253 0.000 0.864 171 R HN 0.667 nan 8.270 nan 0.000 0.440 172 Q N -0.089 119.827 119.800 0.193 0.000 2.016 172 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 172 Q C 2.732 178.830 176.000 0.164 0.000 0.978 172 Q CA 2.852 58.765 55.803 0.184 0.000 0.833 172 Q CB -1.160 27.651 28.738 0.122 0.000 0.895 172 Q HN 0.823 nan 8.270 nan 0.000 0.427 173 K N 0.653 121.112 120.400 0.098 0.000 2.032 173 K HA 0.196 4.516 4.320 0.000 0.000 0.209 173 K C 2.649 179.297 176.600 0.080 0.000 1.048 173 K CA 2.191 58.511 56.287 0.056 0.000 0.927 173 K CB -1.452 31.037 32.500 -0.018 0.000 0.712 173 K HN 1.070 nan 8.250 nan 0.000 0.441 174 A N 0.607 123.464 122.820 0.062 0.000 1.892 174 A HA -0.273 4.047 4.320 0.000 0.000 0.218 174 A C 2.307 180.055 177.584 0.273 0.000 1.188 174 A CA 1.921 54.047 52.037 0.148 0.000 0.631 174 A CB -0.785 18.364 19.000 0.248 0.000 0.822 174 A HN 0.744 nan 8.150 nan 0.000 0.447 175 H N -0.308 118.896 119.070 0.224 0.000 2.389 175 H HA -0.042 4.514 4.556 0.000 0.000 0.299 175 H C 2.617 178.065 175.328 0.200 0.000 1.081 175 H CA 1.552 57.709 56.048 0.181 0.000 1.345 175 H CB -0.237 29.588 29.762 0.105 0.000 1.393 175 H HN 0.498 nan 8.280 nan 0.000 0.520 176 S N -0.208 115.656 115.700 0.274 0.000 2.348 176 S HA -0.133 4.337 4.470 0.000 0.000 0.221 176 S C 2.283 176.997 174.600 0.190 0.000 1.033 176 S CA 1.732 60.044 58.200 0.187 0.000 1.010 176 S CB -0.333 62.940 63.200 0.122 0.000 0.891 176 S HN 0.476 nan 8.310 nan 0.000 0.442 177 T N 1.272 115.950 114.554 0.207 0.000 2.720 177 T HA -0.155 4.195 4.350 0.000 0.000 0.268 177 T C 1.327 176.193 174.700 0.278 0.000 1.037 177 T CA 1.137 63.364 62.100 0.212 0.000 1.144 177 T CB -0.344 68.648 68.868 0.207 0.000 0.864 177 T HN 0.591 nan 8.240 nan 0.000 0.444 178 W N 2.198 123.604 121.300 0.176 0.000 2.392 178 W HA -0.081 4.579 4.660 0.000 0.000 0.279 178 W C 1.616 178.141 176.519 0.011 0.000 1.225 178 W CA 0.856 58.212 57.345 0.018 0.000 1.233 178 W CB -0.136 29.242 29.460 -0.136 0.000 1.122 178 W HN 0.133 nan 8.180 nan 0.000 0.561 179 K N 0.580 121.116 120.400 0.226 0.000 2.025 179 K HA -0.167 4.153 4.320 0.000 0.000 0.207 179 K C 1.904 178.509 176.600 0.008 0.000 1.049 179 K CA 1.552 57.912 56.287 0.122 0.000 0.933 179 K CB -0.864 31.718 32.500 0.135 0.000 0.714 179 K HN 0.383 nan 8.250 nan 0.000 0.438 180 Q N 0.008 119.819 119.800 0.018 0.000 2.291 180 Q HA 0.008 4.348 4.340 0.000 0.000 0.206 180 Q C 1.984 177.940 176.000 -0.074 0.000 0.976 180 Q CA 0.926 56.720 55.803 -0.015 0.000 0.875 180 Q CB -0.132 28.612 28.738 0.010 0.000 0.927 180 Q HN 0.291 nan 8.270 nan 0.000 0.450 181 M N -0.669 118.843 119.600 -0.147 0.000 2.419 181 M HA 0.027 4.507 4.480 0.000 0.000 0.264 181 M C 0.828 176.960 176.300 -0.281 0.000 1.082 181 M CA 0.786 55.934 55.300 -0.252 0.000 1.119 181 M CB 0.148 32.479 32.600 -0.447 0.000 1.398 181 M HN 0.365 nan 8.290 nan 0.000 0.453 182 G N 2.452 111.102 108.800 -0.250 0.000 2.351 182 G HA2 -0.191 3.769 3.960 0.000 0.000 0.297 182 G HA3 -0.191 3.769 3.960 0.000 0.000 0.297 182 G C -0.422 174.334 174.900 -0.239 0.000 1.054 182 G CA -0.109 44.879 45.100 -0.187 0.000 1.123 182 G HN 0.429 nan 8.290 nan 0.000 0.512 183 E N -0.565 119.416 120.200 -0.364 0.000 2.266 183 E HA 0.269 4.619 4.350 0.000 0.000 0.277 183 E C 1.348 177.912 176.600 -0.060 0.000 1.018 183 E CA -0.581 55.631 56.400 -0.313 0.000 0.840 183 E CB 1.036 30.335 29.700 -0.668 0.000 1.082 183 E HN 0.579 nan 8.360 nan 0.000 0.395 184 Q N 1.010 120.799 119.800 -0.018 0.000 2.020 184 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 184 Q C 0.627 176.679 176.000 0.087 0.000 0.974 184 Q CA 0.997 56.817 55.803 0.029 0.000 0.829 184 Q CB 0.064 28.808 28.738 0.011 0.000 0.894 184 Q HN 0.109 nan 8.270 nan 0.000 0.433 185 R N 1.829 122.402 120.500 0.122 0.000 2.438 185 R HA 0.054 4.394 4.340 0.000 0.000 0.287 185 R C -0.888 175.547 176.300 0.226 0.000 1.077 185 R CA 0.081 56.261 56.100 0.133 0.000 1.034 185 R CB 0.502 30.863 30.300 0.102 0.000 0.993 185 R HN -0.046 nan 8.270 nan 0.000 0.459 186 E N 1.947 122.212 120.200 0.107 0.000 2.408 186 E HA 0.089 4.439 4.350 0.000 0.000 0.259 186 E C -0.712 175.737 176.600 -0.253 0.000 1.110 186 E CA -0.301 56.124 56.400 0.042 0.000 0.929 186 E CB 0.352 30.055 29.700 0.005 0.000 0.971 186 E HN 0.374 nan 8.360 nan 0.000 0.438 187 L N 3.212 124.062 121.223 -0.622 0.000 2.315 187 L HA 0.113 4.453 4.340 0.000 0.000 0.283 187 L C -0.451 176.129 176.870 -0.483 0.000 1.089 187 L CA -0.046 54.153 54.840 -1.068 0.000 0.833 187 L CB 0.339 41.469 42.059 -1.548 0.000 1.170 187 L HN 0.317 nan 8.230 nan 0.000 0.442 188 Q N 3.914 123.430 119.800 -0.473 0.000 2.396 188 Q HA 0.340 4.680 4.340 0.000 0.000 0.221 188 Q C -0.584 175.299 176.000 -0.196 0.000 1.025 188 Q CA -0.009 55.611 55.803 -0.306 0.000 0.946 188 Q CB 0.868 29.247 28.738 -0.599 0.000 1.224 188 Q HN 0.710 nan 8.270 nan 0.000 0.539 189 E N -1.239 118.948 120.200 -0.022 0.000 2.347 189 E HA 0.587 4.937 4.350 0.000 0.000 0.285 189 E C -1.250 175.423 176.600 0.121 0.000 0.925 189 E CA -0.312 56.105 56.400 0.028 0.000 0.779 189 E CB 1.318 31.071 29.700 0.088 0.000 1.233 189 E HN 0.713 nan 8.360 nan 0.000 0.414 190 G N 1.329 110.187 108.800 0.096 0.000 2.490 190 G HA2 0.330 4.290 3.960 0.000 0.000 0.308 190 G HA3 0.330 4.290 3.960 0.000 0.000 0.308 190 G C -1.204 173.733 174.900 0.062 0.000 1.286 190 G CA -0.543 44.629 45.100 0.120 0.000 0.825 190 G HN 0.327 nan 8.290 nan 0.000 0.479 191 T N 0.517 115.116 114.554 0.074 0.000 2.799 191 T HA 0.487 4.837 4.350 0.000 0.000 0.286 191 T C -1.251 173.525 174.700 0.126 0.000 0.973 191 T CA 0.079 62.221 62.100 0.070 0.000 1.035 191 T CB 1.140 70.041 68.868 0.055 0.000 0.932 191 T HN 0.460 nan 8.240 nan 0.000 0.469 192 Y N 3.715 124.018 120.300 0.006 0.000 2.328 192 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 192 Y C -0.546 175.382 175.900 0.047 0.000 1.008 192 Y CA -0.868 57.247 58.100 0.025 0.000 1.129 192 Y CB 0.922 39.378 38.460 -0.006 0.000 1.185 192 Y HN 0.436 nan 8.280 nan 0.000 0.476 193 V N 8.862 128.539 119.914 -0.395 0.000 2.459 193 V HA 0.465 4.585 4.120 0.000 0.000 0.295 193 V C -0.834 174.950 176.094 -0.518 0.000 1.029 193 V CA -0.803 61.320 62.300 -0.295 0.000 0.874 193 V CB 1.417 33.135 31.823 -0.174 0.000 0.985 193 V HN 0.906 nan 8.190 nan 0.000 0.438 194 M N 7.827 127.280 119.600 -0.244 0.000 2.268 194 M HA 0.581 5.061 4.480 0.000 0.000 0.344 194 M C -1.672 174.583 176.300 -0.075 0.000 1.106 194 M CA -0.580 54.641 55.300 -0.132 0.000 1.010 194 M CB 1.375 34.017 32.600 0.070 0.000 1.649 194 M HN 0.715 nan 8.290 nan 0.000 0.443 195 L N 2.767 123.971 121.223 -0.033 0.000 2.309 195 L HA 0.811 5.151 4.340 0.000 0.000 0.261 195 L C 0.803 177.708 176.870 0.058 0.000 1.021 195 L CA -0.573 54.268 54.840 0.001 0.000 0.823 195 L CB 0.081 42.127 42.059 -0.022 0.000 1.366 195 L HN 0.696 nan 8.230 nan 0.000 0.423 196 G N -0.366 108.471 108.800 0.062 0.000 2.446 196 G HA2 0.334 4.294 3.960 0.000 0.000 0.217 196 G HA3 0.334 4.294 3.960 0.000 0.000 0.217 196 G C 0.797 175.758 174.900 0.101 0.000 1.168 196 G CA 0.961 46.111 45.100 0.083 0.000 0.771 196 G HN 1.529 nan 8.290 nan 0.000 0.551 197 G N -0.021 108.786 108.800 0.012 0.000 2.681 197 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 197 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 197 G C -0.960 173.877 174.900 -0.105 0.000 1.353 197 G CA 0.238 45.283 45.100 -0.091 0.000 0.872 197 G HN 0.471 nan 8.290 nan 0.000 0.557 198 P HA 0.088 nan 4.420 nan 0.000 0.245 198 P C 0.532 177.512 177.300 -0.533 0.000 1.206 198 P CA 0.573 63.332 63.100 -0.568 0.000 0.781 198 P CB -0.222 31.065 31.700 -0.688 0.000 0.994 199 N N 0.597 119.097 118.700 -0.334 0.000 2.467 199 N HA 0.042 4.782 4.740 0.000 0.000 0.262 199 N C -0.559 174.772 175.510 -0.299 0.000 1.234 199 N CA -0.332 52.549 53.050 -0.282 0.000 0.952 199 N CB 0.607 39.026 38.487 -0.113 0.000 1.158 199 N HN -0.129 nan 8.380 nan 0.000 0.463 200 F N 0.085 119.994 119.950 -0.069 0.000 2.382 200 F HA 0.156 4.684 4.527 0.000 0.000 0.331 200 F C 1.000 176.778 175.800 -0.037 0.000 1.121 200 F CA -0.636 57.335 58.000 -0.049 0.000 1.183 200 F CB 0.670 39.648 39.000 -0.036 0.000 1.207 200 F HN 0.390 nan 8.300 nan 0.000 0.555 201 E N 0.276 120.587 120.200 0.184 0.000 2.404 201 E HA 0.158 4.508 4.350 0.000 0.000 0.261 201 E C 0.155 176.793 176.600 0.063 0.000 1.074 201 E CA -0.201 56.250 56.400 0.084 0.000 0.917 201 E CB 0.283 30.015 29.700 0.053 0.000 0.965 201 E HN 0.566 nan 8.360 nan 0.000 0.433 202 T N -1.903 112.675 114.554 0.040 0.000 2.824 202 T HA 0.160 4.510 4.350 0.000 0.000 0.277 202 T C 1.207 175.899 174.700 -0.013 0.000 0.975 202 T CA -0.817 61.301 62.100 0.030 0.000 0.966 202 T CB 0.750 69.650 68.868 0.053 0.000 1.054 202 T HN 0.129 nan 8.240 nan 0.000 0.533 203 V N 1.338 121.215 119.914 -0.062 0.000 2.343 203 V HA -0.106 4.014 4.120 0.000 0.000 0.247 203 V C 3.081 179.104 176.094 -0.118 0.000 1.051 203 V CA 2.302 64.485 62.300 -0.195 0.000 1.036 203 V CB -1.595 29.879 31.823 -0.582 0.000 0.654 203 V HN 1.067 nan 8.190 nan 0.000 0.451 204 A N -0.386 122.429 122.820 -0.008 0.000 1.902 204 A HA -0.250 4.070 4.320 0.000 0.000 0.217 204 A C 2.153 179.745 177.584 0.014 0.000 1.181 204 A CA 1.938 53.998 52.037 0.039 0.000 0.623 204 A CB -0.439 18.619 19.000 0.097 0.000 0.818 204 A HN 0.635 nan 8.150 nan 0.000 0.443 205 E N -0.952 119.256 120.200 0.012 0.000 2.106 205 E HA -0.149 4.201 4.350 0.000 0.000 0.192 205 E C 2.036 178.632 176.600 -0.007 0.000 0.984 205 E CA 1.151 57.556 56.400 0.009 0.000 0.806 205 E CB -0.342 29.367 29.700 0.015 0.000 0.750 205 E HN 0.676 nan 8.360 nan 0.000 0.458 206 C N 0.612 119.898 119.300 -0.023 0.000 2.429 206 C HA -0.075 4.385 4.460 0.000 0.000 0.277 206 C C 2.553 177.518 174.990 -0.042 0.000 1.262 206 C CA 0.538 59.535 59.018 -0.036 0.000 1.733 206 C CB -0.809 26.899 27.740 -0.053 0.000 2.010 206 C HN 0.390 nan 8.230 nan 0.000 0.483 207 R N 0.466 120.938 120.500 -0.046 0.000 2.073 207 R HA -0.122 4.218 4.340 0.000 0.000 0.234 207 R C 2.254 178.542 176.300 -0.020 0.000 1.134 207 R CA 1.318 57.395 56.100 -0.038 0.000 0.952 207 R CB -0.641 29.639 30.300 -0.034 0.000 0.850 207 R HN 0.556 nan 8.270 nan 0.000 0.433 208 L N 1.186 122.405 121.223 -0.007 0.000 1.989 208 L HA -0.226 4.114 4.340 0.000 0.000 0.211 208 L C 2.135 179.008 176.870 0.004 0.000 1.071 208 L CA 1.577 56.420 54.840 0.006 0.000 0.749 208 L CB -0.261 41.808 42.059 0.017 0.000 0.890 208 L HN 0.200 nan 8.230 nan 0.000 0.431 209 L N -0.382 120.838 121.223 -0.005 0.000 2.042 209 L HA -0.244 4.096 4.340 0.000 0.000 0.210 209 L C 2.845 179.703 176.870 -0.020 0.000 1.076 209 L CA 1.360 56.193 54.840 -0.012 0.000 0.749 209 L CB -0.636 41.406 42.059 -0.027 0.000 0.893 209 L HN 0.318 nan 8.230 nan 0.000 0.432 210 R N 0.994 121.475 120.500 -0.033 0.000 2.081 210 R HA -0.151 4.189 4.340 0.000 0.000 0.235 210 R C 1.772 178.053 176.300 -0.031 0.000 1.131 210 R CA 1.827 57.900 56.100 -0.046 0.000 0.960 210 R CB -0.762 29.502 30.300 -0.061 0.000 0.856 210 R HN 0.436 nan 8.270 nan 0.000 0.436 211 N N -0.290 118.399 118.700 -0.018 0.000 2.453 211 N HA -0.067 4.673 4.740 0.000 0.000 0.183 211 N C 0.965 176.479 175.510 0.006 0.000 1.041 211 N CA 0.664 53.709 53.050 -0.007 0.000 0.900 211 N CB 0.002 38.488 38.487 -0.001 0.000 0.961 211 N HN 0.232 nan 8.380 nan 0.000 0.443 212 L N -0.454 120.776 121.223 0.013 0.000 2.554 212 L HA 0.121 4.461 4.340 0.000 0.000 0.226 212 L C 1.219 178.107 176.870 0.030 0.000 1.137 212 L CA 0.165 55.026 54.840 0.034 0.000 0.863 212 L CB -0.037 42.053 42.059 0.052 0.000 0.985 212 L HN 0.227 nan 8.230 nan 0.000 0.451 213 G N 0.062 108.866 108.800 0.008 0.000 2.134 213 G HA2 -0.188 3.772 3.960 0.000 0.000 0.209 213 G HA3 -0.188 3.772 3.960 0.000 0.000 0.209 213 G C 0.226 175.125 174.900 -0.002 0.000 0.993 213 G CA -0.075 45.026 45.100 0.003 0.000 0.669 213 G HN 0.452 nan 8.290 nan 0.000 0.519 214 A N -0.271 122.541 122.820 -0.014 0.000 2.304 214 A HA 0.700 5.020 4.320 0.000 0.000 0.301 214 A C 0.875 178.430 177.584 -0.047 0.000 1.132 214 A CA 0.317 52.343 52.037 -0.019 0.000 0.819 214 A CB 0.637 19.616 19.000 -0.035 0.000 1.094 214 A HN 0.143 nan 8.150 nan 0.000 0.492 215 D N 0.207 120.594 120.400 -0.020 0.000 2.380 215 D HA 0.328 4.968 4.640 0.000 0.000 0.212 215 D C 0.454 176.781 176.300 0.045 0.000 1.021 215 D CA 1.243 55.204 54.000 -0.064 0.000 0.884 215 D CB 0.672 41.487 40.800 0.025 0.000 1.001 215 D HN 0.658 nan 8.370 nan 0.000 0.506 216 A N 0.697 123.571 122.820 0.090 0.000 2.515 216 A HA 0.554 4.874 4.320 0.000 0.000 0.298 216 A C -1.404 176.121 177.584 -0.099 0.000 1.059 216 A CA -0.580 51.520 52.037 0.105 0.000 0.698 216 A CB 2.487 21.641 19.000 0.256 0.000 1.289 216 A HN -0.061 nan 8.150 nan 0.000 0.404 217 V N 1.287 121.135 119.914 -0.110 0.000 2.540 217 V HA 0.909 5.029 4.120 0.000 0.000 0.302 217 V C 0.207 176.183 176.094 -0.196 0.000 1.035 217 V CA 0.744 62.898 62.300 -0.244 0.000 0.873 217 V CB 1.519 33.279 31.823 -0.104 0.000 0.992 217 V HN 1.785 nan 8.190 nan 0.000 0.428 218 G N 4.559 113.136 108.800 -0.372 0.000 2.788 218 G HA2 0.536 4.496 3.960 0.000 0.000 0.293 218 G HA3 0.536 4.496 3.960 0.000 0.000 0.293 218 G C -0.635 174.315 174.900 0.085 0.000 1.392 218 G CA -0.653 44.453 45.100 0.009 0.000 0.810 218 G HN 0.663 nan 8.290 nan 0.000 0.508 219 M N 1.040 120.782 119.600 0.237 0.000 2.596 219 M HA 0.310 4.790 4.480 0.000 0.000 0.364 219 M C 0.491 176.988 176.300 0.329 0.000 1.158 219 M CA -0.251 55.202 55.300 0.254 0.000 0.940 219 M CB 0.765 33.534 32.600 0.282 0.000 1.388 219 M HN 0.595 nan 8.290 nan 0.000 0.522 220 S N -2.557 113.347 115.700 0.341 0.000 3.070 220 S HA 0.636 5.106 4.470 0.000 0.000 0.320 220 S C 0.555 175.221 174.600 0.110 0.000 1.215 220 S CA 0.280 58.614 58.200 0.223 0.000 0.956 220 S CB 1.632 64.953 63.200 0.201 0.000 1.337 220 S HN 0.206 nan 8.310 nan 0.000 0.639 221 T N 0.307 114.841 114.554 -0.034 0.000 12.940 221 T HA -0.280 4.070 4.350 0.000 0.000 0.419 221 T C 1.403 176.014 174.700 -0.148 0.000 1.444 221 T CA 1.816 63.832 62.100 -0.139 0.000 2.373 221 T CB -2.267 66.399 68.868 -0.336 0.000 2.821 221 T HN 1.060 nan 8.240 nan 0.000 0.696 222 V N 3.797 123.623 119.914 -0.147 0.000 2.278 222 V HA -0.209 3.911 4.120 0.000 0.000 0.251 222 V C 0.207 176.102 176.094 -0.332 0.000 1.062 222 V CA 2.810 64.928 62.300 -0.303 0.000 1.038 222 V CB -1.644 29.942 31.823 -0.395 0.000 0.646 222 V HN 0.579 nan 8.190 nan 0.000 0.447 223 P HA -0.151 nan 4.420 nan 0.000 0.217 223 P C 1.417 178.561 177.300 -0.260 0.000 1.150 223 P CA 1.467 64.280 63.100 -0.478 0.000 0.832 223 P CB 0.080 31.275 31.700 -0.841 0.000 0.787 224 E N -0.094 119.995 120.200 -0.185 0.000 2.072 224 E HA -0.097 4.253 4.350 0.000 0.000 0.191 224 E C 2.200 178.731 176.600 -0.115 0.000 0.985 224 E CA 0.986 57.310 56.400 -0.126 0.000 0.801 224 E CB -0.702 28.941 29.700 -0.096 0.000 0.750 224 E HN -0.001 nan 8.360 nan 0.000 0.452 225 V N 1.359 121.203 119.914 -0.116 0.000 2.287 225 V HA -0.283 3.837 4.120 0.000 0.000 0.248 225 V C 2.230 178.266 176.094 -0.097 0.000 1.053 225 V CA 1.678 63.911 62.300 -0.112 0.000 1.027 225 V CB -0.438 31.329 31.823 -0.093 0.000 0.646 225 V HN 0.279 nan 8.190 nan 0.000 0.447 226 I N -0.378 120.140 120.570 -0.087 0.000 2.163 226 I HA -0.234 3.937 4.170 0.000 0.000 0.243 226 I C 2.358 178.443 176.117 -0.053 0.000 1.085 226 I CA 1.395 62.662 61.300 -0.055 0.000 1.347 226 I CB -0.411 37.537 38.000 -0.087 0.000 1.044 226 I HN 0.152 nan 8.210 nan 0.000 0.408 227 V N 0.823 120.680 119.914 -0.095 0.000 2.427 227 V HA -0.246 3.874 4.120 0.000 0.000 0.248 227 V C 2.650 178.702 176.094 -0.071 0.000 1.051 227 V CA 1.838 64.079 62.300 -0.098 0.000 1.048 227 V CB -0.871 30.861 31.823 -0.151 0.000 0.666 227 V HN 0.487 nan 8.190 nan 0.000 0.456 228 A N -0.164 122.610 122.820 -0.076 0.000 1.902 228 A HA -0.173 4.147 4.320 0.000 0.000 0.217 228 A C 2.349 179.910 177.584 -0.038 0.000 1.181 228 A CA 1.328 53.330 52.037 -0.059 0.000 0.623 228 A CB -0.403 18.565 19.000 -0.052 0.000 0.818 228 A HN 0.373 nan 8.150 nan 0.000 0.443 229 R N -0.776 119.702 120.500 -0.037 0.000 2.075 229 R HA -0.112 4.228 4.340 0.000 0.000 0.232 229 R C 2.136 178.447 176.300 0.018 0.000 1.126 229 R CA 1.512 57.597 56.100 -0.025 0.000 0.963 229 R CB -1.232 29.043 30.300 -0.041 0.000 0.858 229 R HN 0.847 nan 8.270 nan 0.000 0.435 230 H N 0.551 119.588 119.070 -0.055 0.000 2.352 230 H HA -0.134 4.422 4.556 0.000 0.000 0.299 230 H C 1.520 176.837 175.328 -0.019 0.000 1.097 230 H CA 2.035 58.062 56.048 -0.036 0.000 1.311 230 H CB 0.185 29.914 29.762 -0.055 0.000 1.377 230 H HN 0.342 nan 8.280 nan 0.000 0.504 231 C N -0.650 118.621 119.300 -0.048 0.000 2.613 231 C HA 0.529 4.989 4.460 0.000 0.000 0.273 231 C C 1.708 176.681 174.990 -0.028 0.000 1.304 231 C CA 0.329 59.315 59.018 -0.053 0.000 1.702 231 C CB -0.558 27.161 27.740 -0.035 0.000 1.792 231 C HN 0.772 nan 8.230 nan 0.000 0.588 232 G N 0.677 109.453 108.800 -0.039 0.000 2.159 232 G HA2 -0.173 3.787 3.960 0.000 0.000 0.227 232 G HA3 -0.173 3.787 3.960 0.000 0.000 0.227 232 G C -0.169 174.726 174.900 -0.008 0.000 0.986 232 G CA 0.096 45.183 45.100 -0.022 0.000 0.651 232 G HN 0.619 nan 8.290 nan 0.000 0.523 233 L N 0.638 121.856 121.223 -0.009 0.000 2.417 233 L HA 0.443 4.783 4.340 0.000 0.000 0.268 233 L C 1.347 178.214 176.870 -0.006 0.000 1.158 233 L CA -0.797 54.043 54.840 -0.001 0.000 0.819 233 L CB 0.832 42.894 42.059 0.005 0.000 1.112 233 L HN 0.303 nan 8.230 nan 0.000 0.458 234 R N 1.861 122.365 120.500 0.006 0.000 2.390 234 R HA 0.497 4.837 4.340 0.000 0.000 0.291 234 R C -1.394 174.922 176.300 0.026 0.000 1.070 234 R CA -0.416 55.694 56.100 0.016 0.000 1.014 234 R CB 1.036 31.352 30.300 0.027 0.000 1.007 234 R HN 0.427 nan 8.270 nan 0.000 0.466 235 V N 5.684 125.614 119.914 0.028 0.000 2.656 235 V HA 0.520 4.640 4.120 0.000 0.000 0.307 235 V C -0.930 175.274 176.094 0.183 0.000 1.051 235 V CA -0.692 61.634 62.300 0.043 0.000 0.893 235 V CB 1.490 33.248 31.823 -0.108 0.000 0.999 235 V HN 0.746 nan 8.190 nan 0.000 0.426 236 F N 2.532 122.523 119.950 0.068 0.000 2.599 236 F HA 0.949 5.476 4.527 0.000 0.000 0.311 236 F C 0.092 175.952 175.800 0.100 0.000 1.076 236 F CA 0.057 58.131 58.000 0.123 0.000 0.937 236 F CB 2.375 41.420 39.000 0.074 0.000 1.282 236 F HN 0.753 nan 8.300 nan 0.000 0.460 237 G N 2.726 110.904 108.800 -1.038 0.000 2.523 237 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 237 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 237 G C -2.235 172.257 174.900 -0.680 0.000 1.450 237 G CA -0.370 44.285 45.100 -0.742 0.000 0.790 237 G HN 1.134 nan 8.290 nan 0.000 0.496 238 F N -1.594 118.135 119.950 -0.368 0.000 2.741 238 F HA 0.861 5.388 4.527 0.000 0.000 0.311 238 F C -0.630 175.084 175.800 -0.143 0.000 1.149 238 F CA -1.476 56.374 58.000 -0.249 0.000 0.930 238 F CB 1.255 40.179 39.000 -0.126 0.000 1.312 238 F HN 0.495 nan 8.300 nan 0.000 0.450 239 S N 1.666 117.480 115.700 0.191 0.000 2.503 239 S HA 0.688 5.158 4.470 0.000 0.000 0.301 239 S C -1.396 173.321 174.600 0.196 0.000 1.087 239 S CA -0.606 57.688 58.200 0.155 0.000 1.042 239 S CB 1.757 65.051 63.200 0.157 0.000 1.043 239 S HN 0.820 nan 8.310 nan 0.000 0.489 240 L N 4.193 125.530 121.223 0.191 0.000 2.264 240 L HA 0.490 4.830 4.340 0.000 0.000 0.289 240 L C -0.798 176.127 176.870 0.093 0.000 1.044 240 L CA -0.348 54.572 54.840 0.133 0.000 0.807 240 L CB 0.206 42.358 42.059 0.156 0.000 1.192 240 L HN 0.500 nan 8.230 nan 0.000 0.425 241 I N 5.631 126.222 120.570 0.035 0.000 2.389 241 I HA 0.060 4.230 4.170 0.000 0.000 0.295 241 I C 1.417 177.567 176.117 0.054 0.000 1.117 241 I CA 0.293 61.623 61.300 0.050 0.000 1.317 241 I CB 0.040 38.039 38.000 -0.001 0.000 1.431 241 I HN 0.815 nan 8.210 nan 0.000 0.521 242 T N 2.096 116.695 114.554 0.075 0.000 3.065 242 T HA 0.090 4.440 4.350 0.000 0.000 0.252 242 T C 0.577 175.296 174.700 0.032 0.000 1.099 242 T CA -0.139 61.995 62.100 0.056 0.000 1.063 242 T CB -0.025 68.887 68.868 0.074 0.000 0.948 242 T HN 0.694 nan 8.240 nan 0.000 0.506 243 N N -0.193 118.529 118.700 0.036 0.000 3.171 243 N HA 0.132 4.872 4.740 0.000 0.000 0.239 243 N C -2.149 173.372 175.510 0.019 0.000 1.275 243 N CA -0.811 52.241 53.050 0.004 0.000 0.920 243 N CB 1.336 39.793 38.487 -0.049 0.000 1.554 243 N HN 0.045 nan 8.380 nan 0.000 0.504 244 K N 1.309 121.711 120.400 0.003 0.000 2.267 244 K HA 0.277 4.597 4.320 0.000 0.000 0.282 244 K C 0.511 177.094 176.600 -0.028 0.000 1.078 244 K CA -0.776 55.516 56.287 0.009 0.000 0.903 244 K CB 1.341 33.846 32.500 0.009 0.000 1.111 244 K HN 0.487 nan 8.250 nan 0.000 0.475 245 V N 1.747 121.646 119.914 -0.025 0.000 2.901 245 V HA 0.068 4.188 4.120 0.000 0.000 0.307 245 V C 0.475 176.530 176.094 -0.065 0.000 1.084 245 V CA -0.563 61.708 62.300 -0.048 0.000 1.184 245 V CB 0.120 31.926 31.823 -0.028 0.000 0.941 245 V HN 0.471 nan 8.190 nan 0.000 0.493 246 I N 6.270 126.790 120.570 -0.083 0.000 2.581 246 I HA 0.106 4.276 4.170 0.000 0.000 0.285 246 I C 0.928 176.972 176.117 -0.122 0.000 1.129 246 I CA 0.297 61.538 61.300 -0.097 0.000 1.397 246 I CB 0.680 38.619 38.000 -0.103 0.000 1.399 246 I HN 0.765 nan 8.210 nan 0.000 0.537 247 M N 4.254 123.780 119.600 -0.124 0.000 2.371 247 M HA 0.105 4.585 4.480 0.000 0.000 0.246 247 M C -0.110 176.070 176.300 -0.201 0.000 1.103 247 M CA 0.237 55.451 55.300 -0.142 0.000 1.010 247 M CB -0.579 31.962 32.600 -0.098 0.000 1.457 247 M HN 0.634 nan 8.290 nan 0.000 0.486 248 D N -2.672 117.592 120.400 -0.227 0.000 2.570 248 D HA 0.204 4.844 4.640 0.000 0.000 0.244 248 D C -0.470 175.641 176.300 -0.314 0.000 1.178 248 D CA -0.639 53.202 54.000 -0.265 0.000 0.881 248 D CB 0.305 41.044 40.800 -0.101 0.000 1.453 248 D HN -0.037 nan 8.370 nan 0.000 0.447 249 Y N -0.610 119.686 120.300 -0.008 0.000 2.471 249 Y HA 0.185 4.735 4.550 0.000 0.000 0.321 249 Y C 0.437 176.332 175.900 -0.008 0.000 1.195 249 Y CA 0.039 58.134 58.100 -0.007 0.000 1.272 249 Y CB 0.072 38.529 38.460 -0.005 0.000 1.097 249 Y HN 0.364 nan 8.280 nan 0.000 0.507 250 E N -0.474 119.761 120.200 0.059 0.000 2.651 250 E HA 0.136 4.486 4.350 0.000 0.000 0.213 250 E C -0.136 176.468 176.600 0.007 0.000 1.028 250 E CA -0.245 56.178 56.400 0.039 0.000 1.183 250 E CB 0.408 30.124 29.700 0.026 0.000 1.188 250 E HN 0.086 nan 8.360 nan 0.000 0.444 251 S N 2.473 118.174 115.700 0.002 0.000 2.714 251 S HA -0.109 4.361 4.470 0.000 0.000 0.318 251 S C 1.415 176.008 174.600 -0.012 0.000 1.219 251 S CA 0.104 58.293 58.200 -0.019 0.000 1.175 251 S CB 0.185 63.373 63.200 -0.019 0.000 0.961 251 S HN 0.446 nan 8.310 nan 0.000 0.518 252 Q N 2.737 122.526 119.800 -0.019 0.000 2.297 252 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 252 Q C 0.889 176.877 176.000 -0.020 0.000 0.962 252 Q CA 0.740 56.534 55.803 -0.015 0.000 0.879 252 Q CB 0.051 28.779 28.738 -0.017 0.000 0.947 252 Q HN 0.660 nan 8.270 nan 0.000 0.462 253 G N 0.472 109.253 108.800 -0.031 0.000 2.706 253 G HA2 0.511 4.471 3.960 0.000 0.000 0.307 253 G HA3 0.511 4.471 3.960 0.000 0.000 0.307 253 G C -1.947 172.920 174.900 -0.054 0.000 1.307 253 G CA -0.911 44.166 45.100 -0.039 0.000 0.790 253 G HN 0.170 nan 8.290 nan 0.000 0.503 254 K N -1.276 119.080 120.400 -0.074 0.000 2.523 254 K HA 0.744 5.064 4.320 0.000 0.000 0.257 254 K C -0.254 176.237 176.600 -0.182 0.000 0.932 254 K CA -0.584 55.640 56.287 -0.104 0.000 0.812 254 K CB 2.168 34.630 32.500 -0.063 0.000 1.326 254 K HN 1.164 nan 8.250 nan 0.000 0.433 255 A N 2.463 125.097 122.820 -0.310 0.000 2.603 255 A HA 0.084 4.404 4.320 0.000 0.000 0.235 255 A C -0.414 176.807 177.584 -0.605 0.000 1.035 255 A CA 0.674 52.337 52.037 -0.624 0.000 0.755 255 A CB -0.804 17.503 19.000 -1.155 0.000 0.954 255 A HN 0.959 nan 8.150 nan 0.000 0.511 256 N N -0.728 117.689 118.700 -0.472 0.000 2.367 256 N HA 0.310 5.050 4.740 0.000 0.000 0.278 256 N C -0.244 175.301 175.510 0.060 0.000 1.117 256 N CA -0.640 52.343 53.050 -0.111 0.000 0.867 256 N CB 0.815 39.276 38.487 -0.043 0.000 1.649 256 N HN 0.510 nan 8.380 nan 0.000 0.479 257 H N 0.490 119.663 119.070 0.172 0.000 2.456 257 H HA -0.018 4.538 4.556 0.000 0.000 0.296 257 H C 1.906 177.282 175.328 0.080 0.000 1.079 257 H CA 2.610 58.763 56.048 0.175 0.000 1.322 257 H CB 0.033 29.881 29.762 0.143 0.000 1.388 257 H HN 0.791 nan 8.280 nan 0.000 0.538 258 E N 0.417 120.621 120.200 0.008 0.000 2.023 258 E HA -0.230 4.120 4.350 0.000 0.000 0.196 258 E C 2.352 178.899 176.600 -0.088 0.000 1.003 258 E CA 2.120 58.484 56.400 -0.059 0.000 0.809 258 E CB -1.473 28.221 29.700 -0.010 0.000 0.755 258 E HN 0.846 nan 8.360 nan 0.000 0.449 259 E N 0.202 120.367 120.200 -0.059 0.000 2.160 259 E HA -0.027 4.323 4.350 0.000 0.000 0.195 259 E C 2.390 178.956 176.600 -0.056 0.000 0.991 259 E CA 1.368 57.735 56.400 -0.055 0.000 0.810 259 E CB -1.019 28.647 29.700 -0.056 0.000 0.742 259 E HN 0.442 nan 8.360 nan 0.000 0.466 260 V N 0.611 120.486 119.914 -0.066 0.000 2.358 260 V HA -0.190 3.930 4.120 0.000 0.000 0.246 260 V C 2.692 178.736 176.094 -0.082 0.000 1.047 260 V CA 1.729 64.008 62.300 -0.036 0.000 1.035 260 V CB -0.378 31.477 31.823 0.052 0.000 0.658 260 V HN 0.557 nan 8.190 nan 0.000 0.452 261 L N -0.278 120.828 121.223 -0.195 0.000 2.156 261 L HA -0.106 4.234 4.340 0.000 0.000 0.208 261 L C 2.598 179.427 176.870 -0.069 0.000 1.095 261 L CA 1.242 55.988 54.840 -0.156 0.000 0.770 261 L CB -0.460 41.460 42.059 -0.231 0.000 0.914 261 L HN 0.352 nan 8.230 nan 0.000 0.439 262 E N 0.999 121.162 120.200 -0.062 0.000 2.031 262 E HA -0.199 4.151 4.350 0.000 0.000 0.193 262 E C 2.165 178.757 176.600 -0.014 0.000 0.994 262 E CA 1.681 58.062 56.400 -0.032 0.000 0.800 262 E CB -0.153 29.529 29.700 -0.030 0.000 0.752 262 E HN 0.320 nan 8.360 nan 0.000 0.447 263 A N 0.192 123.005 122.820 -0.012 0.000 1.978 263 A HA -0.061 4.259 4.320 0.000 0.000 0.220 263 A C 2.444 180.040 177.584 0.020 0.000 1.170 263 A CA 1.784 53.825 52.037 0.006 0.000 0.636 263 A CB -1.316 17.690 19.000 0.011 0.000 0.810 263 A HN 0.416 nan 8.150 nan 0.000 0.448 264 G N -0.669 108.142 108.800 0.018 0.000 2.432 264 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 264 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 264 G C 1.699 176.621 174.900 0.036 0.000 1.135 264 G CA 1.074 46.196 45.100 0.037 0.000 0.767 264 G HN 0.364 nan 8.290 nan 0.000 0.550 265 K N 0.678 121.090 120.400 0.020 0.000 2.044 265 K HA -0.051 4.269 4.320 0.000 0.000 0.204 265 K C 2.841 179.454 176.600 0.021 0.000 1.049 265 K CA 1.388 57.687 56.287 0.020 0.000 0.945 265 K CB -0.618 31.888 32.500 0.009 0.000 0.724 265 K HN 0.678 nan 8.250 nan 0.000 0.440 266 Q N -0.228 119.582 119.800 0.016 0.000 2.152 266 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 266 Q C 1.302 177.315 176.000 0.021 0.000 0.985 266 Q CA 1.872 57.684 55.803 0.015 0.000 0.863 266 Q CB -0.245 28.499 28.738 0.010 0.000 0.904 266 Q HN 0.122 nan 8.270 nan 0.000 0.422 267 A N -0.032 122.807 122.820 0.032 0.000 2.423 267 A HA 0.597 4.917 4.320 0.000 0.000 0.246 267 A C 1.879 179.498 177.584 0.059 0.000 1.278 267 A CA 0.390 52.453 52.037 0.043 0.000 0.903 267 A CB -0.124 18.905 19.000 0.050 0.000 0.997 267 A HN 0.486 nan 8.150 nan 0.000 0.510 268 A N 0.918 123.769 122.820 0.053 0.000 1.841 268 A HA -0.214 4.106 4.320 0.000 0.000 0.216 268 A C 2.219 179.840 177.584 0.061 0.000 1.199 268 A CA 1.862 53.936 52.037 0.062 0.000 0.621 268 A CB -0.621 18.407 19.000 0.048 0.000 0.835 268 A HN 0.610 nan 8.150 nan 0.000 0.445 269 Q N 0.621 120.445 119.800 0.040 0.000 2.133 269 Q HA -0.282 4.058 4.340 0.000 0.000 0.208 269 Q C 1.865 177.886 176.000 0.036 0.000 0.991 269 Q CA 2.464 58.285 55.803 0.031 0.000 0.867 269 Q CB -0.748 27.998 28.738 0.013 0.000 0.911 269 Q HN 0.750 nan 8.270 nan 0.000 0.417 270 K N 0.488 120.908 120.400 0.033 0.000 1.985 270 K HA -0.058 4.262 4.320 0.000 0.000 0.210 270 K C 2.536 179.190 176.600 0.090 0.000 1.047 270 K CA 1.217 57.521 56.287 0.028 0.000 0.932 270 K CB -0.149 32.362 32.500 0.019 0.000 0.716 270 K HN 0.250 nan 8.250 nan 0.000 0.439 271 L N 1.064 122.360 121.223 0.121 0.000 2.012 271 L HA -0.222 4.119 4.340 0.000 0.000 0.210 271 L C 2.409 179.411 176.870 0.221 0.000 1.073 271 L CA 1.634 56.588 54.840 0.191 0.000 0.748 271 L CB -0.426 41.764 42.059 0.219 0.000 0.891 271 L HN 0.337 nan 8.230 nan 0.000 0.431 272 E N -0.521 119.773 120.200 0.156 0.000 2.085 272 E HA -0.310 4.040 4.350 0.000 0.000 0.194 272 E C 2.136 178.800 176.600 0.106 0.000 0.994 272 E CA 1.251 57.725 56.400 0.125 0.000 0.801 272 E CB -0.138 29.611 29.700 0.083 0.000 0.743 272 E HN 0.500 nan 8.360 nan 0.000 0.453 273 Q N 0.156 120.014 119.800 0.097 0.000 2.050 273 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 273 Q C 2.074 178.150 176.000 0.127 0.000 0.980 273 Q CA 1.282 57.130 55.803 0.075 0.000 0.840 273 Q CB -0.150 28.609 28.738 0.035 0.000 0.898 273 Q HN 0.235 nan 8.270 nan 0.000 0.424 274 F N 0.613 120.560 119.950 -0.006 0.000 2.095 274 F HA -0.202 4.325 4.527 0.000 0.000 0.298 274 F C 1.966 177.792 175.800 0.042 0.000 1.104 274 F CA 1.349 59.355 58.000 0.010 0.000 1.232 274 F CB -0.666 38.355 39.000 0.034 0.000 0.987 274 F HN -0.081 nan 8.300 nan 0.000 0.475 275 V N -0.683 119.217 119.914 -0.024 0.000 2.407 275 V HA -0.283 3.837 4.120 0.000 0.000 0.248 275 V C 2.704 178.742 176.094 -0.095 0.000 1.055 275 V CA 1.933 64.178 62.300 -0.091 0.000 1.049 275 V CB -1.161 30.737 31.823 0.126 0.000 0.662 275 V HN 0.500 nan 8.190 nan 0.000 0.455 276 S N -0.388 115.296 115.700 -0.026 0.000 2.370 276 S HA -0.151 4.319 4.470 0.000 0.000 0.226 276 S C 1.901 176.468 174.600 -0.055 0.000 1.033 276 S CA 1.689 59.873 58.200 -0.027 0.000 1.011 276 S CB -0.277 62.924 63.200 0.001 0.000 0.852 276 S HN 0.530 nan 8.310 nan 0.000 0.457 277 L N 0.843 122.030 121.223 -0.061 0.000 2.072 277 L HA -0.002 4.338 4.340 0.000 0.000 0.205 277 L C 2.362 179.160 176.870 -0.121 0.000 1.079 277 L CA 0.882 55.685 54.840 -0.061 0.000 0.752 277 L CB -0.539 41.515 42.059 -0.008 0.000 0.906 277 L HN 0.320 nan 8.230 nan 0.000 0.436 278 L N -0.848 120.232 121.223 -0.239 0.000 2.187 278 L HA -0.246 4.094 4.340 0.000 0.000 0.213 278 L C 2.759 179.497 176.870 -0.220 0.000 1.100 278 L CA 0.762 55.413 54.840 -0.316 0.000 0.765 278 L CB -0.438 41.279 42.059 -0.570 0.000 0.904 278 L HN 0.364 nan 8.230 nan 0.000 0.437 279 M N -0.385 119.122 119.600 -0.156 0.000 2.080 279 M HA -0.217 4.263 4.480 0.000 0.000 0.260 279 M C 2.678 178.926 176.300 -0.087 0.000 1.068 279 M CA 2.042 57.277 55.300 -0.108 0.000 1.109 279 M CB -1.319 31.238 32.600 -0.073 0.000 1.342 279 M HN 0.326 nan 8.290 nan 0.000 0.405 280 A N 0.561 123.337 122.820 -0.074 0.000 1.940 280 A HA -0.145 4.175 4.320 0.000 0.000 0.221 280 A C 1.488 179.039 177.584 -0.055 0.000 1.190 280 A CA 2.061 54.066 52.037 -0.053 0.000 0.647 280 A CB -0.974 18.000 19.000 -0.042 0.000 0.821 280 A HN 0.611 nan 8.150 nan 0.000 0.457 281 S N -0.311 115.344 115.700 -0.075 0.000 2.695 281 S HA 0.674 5.144 4.470 0.000 0.000 0.275 281 S C -0.295 174.252 174.600 -0.088 0.000 1.203 281 S CA -0.744 57.415 58.200 -0.069 0.000 1.061 281 S CB 0.081 63.243 63.200 -0.063 0.000 1.152 281 S HN 0.230 nan 8.310 nan 0.000 0.495 282 I N 0.000 120.531 120.570 -0.064 0.000 2.984 282 I HA 0.000 4.170 4.170 0.000 0.000 0.288 282 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 282 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494