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 1k5d_1_A DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE ALPDED 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.900 176.000 -0.167 0.000 1.003 8 Q CA 0.000 55.733 55.803 -0.116 0.000 1.022 8 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 9 V N 3.671 123.444 119.914 -0.235 0.000 2.775 9 V HA 0.435 4.567 4.120 0.021 0.000 0.299 9 V C 0.078 175.839 176.094 -0.556 0.000 1.062 9 V CA 0.119 62.188 62.300 -0.386 0.000 1.063 9 V CB 1.620 33.176 31.823 -0.445 0.000 0.994 9 V HN 0.742 nan 8.190 nan 0.000 0.483 10 Q N 2.488 121.904 119.800 -0.640 0.000 2.359 10 Q HA 0.597 4.949 4.340 0.021 0.000 0.274 10 Q C -1.926 173.739 176.000 -0.559 0.000 1.074 10 Q CA -0.511 54.967 55.803 -0.540 0.000 0.810 10 Q CB 2.695 31.310 28.738 -0.205 0.000 1.342 10 Q HN 0.611 nan 8.270 nan 0.000 0.427 11 F N 1.120 121.034 119.950 -0.060 0.000 2.539 11 F HA 0.359 4.899 4.527 0.021 0.000 0.318 11 F C -0.074 175.831 175.800 0.175 0.000 1.135 11 F CA -0.973 57.043 58.000 0.028 0.000 0.915 11 F CB 1.545 40.529 39.000 -0.026 0.000 1.176 11 F HN 0.229 nan 8.300 nan 0.000 0.440 12 K N 4.279 124.879 120.400 0.333 0.000 2.310 12 K HA 0.494 4.827 4.320 0.021 0.000 0.290 12 K C -1.253 175.487 176.600 0.232 0.000 1.077 12 K CA -0.523 55.905 56.287 0.235 0.000 0.922 12 K CB 0.542 33.059 32.500 0.028 0.000 1.057 12 K HN 0.619 nan 8.250 nan 0.000 0.479 13 L N 5.190 126.614 121.223 0.334 0.000 2.322 13 L HA 0.398 4.751 4.340 0.021 0.000 0.281 13 L C -1.343 175.664 176.870 0.228 0.000 1.014 13 L CA -0.568 54.443 54.840 0.285 0.000 0.815 13 L CB 1.707 43.995 42.059 0.382 0.000 1.247 13 L HN 0.307 nan 8.230 nan 0.000 0.421 14 V N 5.848 125.846 119.914 0.141 0.000 2.383 14 V HA 0.382 4.515 4.120 0.021 0.000 0.275 14 V C -0.138 176.036 176.094 0.135 0.000 1.036 14 V CA -0.509 61.891 62.300 0.167 0.000 0.889 14 V CB 1.125 33.051 31.823 0.171 0.000 0.985 14 V HN 0.711 nan 8.190 nan 0.000 0.459 15 L N 7.083 128.394 121.223 0.146 0.000 2.265 15 L HA 0.725 5.078 4.340 0.021 0.000 0.289 15 L C -0.374 176.486 176.870 -0.017 0.000 1.033 15 L CA 0.281 55.155 54.840 0.058 0.000 0.814 15 L CB 1.380 43.503 42.059 0.107 0.000 1.203 15 L HN 0.465 nan 8.230 nan 0.000 0.423 16 V N 4.040 123.881 119.914 -0.122 0.000 3.040 16 V HA 1.035 5.168 4.120 0.021 0.000 0.312 16 V C 0.101 175.842 176.094 -0.588 0.000 1.115 16 V CA 0.146 62.239 62.300 -0.345 0.000 0.998 16 V CB 2.012 33.698 31.823 -0.228 0.000 1.042 16 V HN 1.043 nan 8.190 nan 0.000 0.433 17 G N 1.965 110.053 108.800 -1.187 0.000 2.353 17 G HA2 0.254 4.227 3.960 0.021 0.000 0.308 17 G HA3 0.254 4.227 3.960 0.021 0.000 0.308 17 G C -1.787 172.855 174.900 -0.430 0.000 1.418 17 G CA -0.881 43.652 45.100 -0.946 0.000 0.966 17 G HN 0.594 nan 8.290 nan 0.000 0.638 18 D N -0.266 120.233 120.400 0.165 0.000 2.378 18 D HA 0.469 5.122 4.640 0.021 0.000 0.238 18 D C 1.270 177.658 176.300 0.147 0.000 1.180 18 D CA 1.232 55.434 54.000 0.336 0.000 0.895 18 D CB 0.706 41.724 40.800 0.363 0.000 1.192 18 D HN 0.743 nan 8.370 nan 0.000 0.438 19 G N -0.856 108.043 108.800 0.165 0.000 2.441 19 G HA2 0.403 4.376 3.960 0.021 0.000 0.243 19 G HA3 0.403 4.376 3.960 0.021 0.000 0.243 19 G C 0.990 175.873 174.900 -0.029 0.000 1.281 19 G CA -0.011 45.157 45.100 0.113 0.000 0.854 19 G HN 0.775 nan 8.290 nan 0.000 0.560 20 G N 0.991 109.646 108.800 -0.242 0.000 2.162 20 G HA2 -0.285 3.688 3.960 0.021 0.000 0.260 20 G HA3 -0.285 3.688 3.960 0.021 0.000 0.260 20 G C 1.261 176.026 174.900 -0.224 0.000 0.976 20 G CA 1.375 46.167 45.100 -0.513 0.000 0.655 20 G HN 1.682 nan 8.290 nan 0.000 0.533 21 T N -2.802 111.694 114.554 -0.097 0.000 3.043 21 T HA 0.418 4.780 4.350 0.021 0.000 0.263 21 T C 2.237 176.914 174.700 -0.038 0.000 1.094 21 T CA 1.756 63.832 62.100 -0.040 0.000 1.127 21 T CB 0.340 69.214 68.868 0.010 0.000 0.905 21 T HN 2.141 nan 8.240 nan 0.000 0.490 22 G N 1.173 109.957 108.800 -0.026 0.000 2.183 22 G HA2 -0.186 3.787 3.960 0.021 0.000 0.168 22 G HA3 -0.186 3.787 3.960 0.021 0.000 0.168 22 G C 0.769 175.731 174.900 0.103 0.000 1.008 22 G CA 0.146 45.274 45.100 0.046 0.000 0.677 22 G HN 0.472 nan 8.290 nan 0.000 0.498 23 K N -0.042 120.393 120.400 0.058 0.000 2.020 23 K HA -0.108 4.224 4.320 0.021 0.000 0.212 23 K C 2.439 179.158 176.600 0.198 0.000 1.050 23 K CA 1.988 58.333 56.287 0.095 0.000 0.929 23 K CB -0.398 32.121 32.500 0.033 0.000 0.714 23 K HN 0.285 nan 8.250 nan 0.000 0.443 24 T N 0.799 115.444 114.554 0.153 0.000 2.777 24 T HA -0.085 4.277 4.350 0.021 0.000 0.266 24 T C 1.938 176.718 174.700 0.134 0.000 1.040 24 T CA 1.637 63.824 62.100 0.145 0.000 1.141 24 T CB -0.286 68.656 68.868 0.122 0.000 0.868 24 T HN 0.292 nan 8.240 nan 0.000 0.444 25 T N 1.753 116.390 114.554 0.137 0.000 2.833 25 T HA -0.045 4.318 4.350 0.021 0.000 0.269 25 T C 1.503 176.337 174.700 0.224 0.000 1.054 25 T CA 0.821 62.994 62.100 0.121 0.000 1.135 25 T CB -0.419 68.516 68.868 0.112 0.000 0.869 25 T HN 0.366 nan 8.240 nan 0.000 0.466 26 F N 1.938 121.979 119.950 0.151 0.000 2.084 26 F HA -0.084 4.455 4.527 0.021 0.000 0.296 26 F C 2.227 178.206 175.800 0.299 0.000 1.111 26 F CA 0.811 58.952 58.000 0.235 0.000 1.224 26 F CB -0.593 38.519 39.000 0.186 0.000 0.991 26 F HN -0.092 nan 8.300 nan 0.000 0.471 27 V N 0.430 120.489 119.914 0.242 0.000 2.343 27 V HA -0.301 3.832 4.120 0.021 0.000 0.247 27 V C 2.399 178.485 176.094 -0.012 0.000 1.051 27 V CA 2.167 64.532 62.300 0.108 0.000 1.036 27 V CB -0.826 31.081 31.823 0.139 0.000 0.654 27 V HN 0.201 nan 8.190 nan 0.000 0.451 28 K N 0.650 121.036 120.400 -0.023 0.000 2.032 28 K HA -0.222 4.110 4.320 0.021 0.000 0.209 28 K C 2.281 178.858 176.600 -0.038 0.000 1.048 28 K CA 1.849 58.096 56.287 -0.067 0.000 0.927 28 K CB -0.412 32.059 32.500 -0.048 0.000 0.712 28 K HN 0.383 nan 8.250 nan 0.000 0.441 29 R N -0.932 119.567 120.500 -0.002 0.000 2.096 29 R HA -0.144 4.208 4.340 0.021 0.000 0.235 29 R C 1.867 178.125 176.300 -0.070 0.000 1.127 29 R CA 1.915 57.998 56.100 -0.028 0.000 0.968 29 R CB -0.392 29.898 30.300 -0.015 0.000 0.861 29 R HN 0.393 nan 8.270 nan 0.000 0.440 30 H N -0.756 118.263 119.070 -0.084 0.000 2.462 30 H HA -0.022 4.546 4.556 0.021 0.000 0.292 30 H C 0.805 176.046 175.328 -0.145 0.000 1.049 30 H CA 1.582 57.573 56.048 -0.096 0.000 1.334 30 H CB 0.269 29.895 29.762 -0.227 0.000 1.404 30 H HN 0.247 nan 8.280 nan 0.000 0.544 31 L N -3.217 117.981 121.223 -0.042 0.000 2.769 31 L HA 0.434 4.787 4.340 0.021 0.000 0.240 31 L C 0.745 177.567 176.870 -0.081 0.000 1.163 31 L CA 0.227 55.013 54.840 -0.090 0.000 0.962 31 L CB 0.093 42.086 42.059 -0.109 0.000 1.258 31 L HN -0.065 nan 8.230 nan 0.000 0.513 32 T N -1.433 113.080 114.554 -0.067 0.000 3.417 32 T HA 0.448 4.811 4.350 0.021 0.000 0.279 32 T C 1.206 175.875 174.700 -0.052 0.000 0.918 32 T CA 0.594 62.659 62.100 -0.058 0.000 1.005 32 T CB 0.517 69.351 68.868 -0.057 0.000 1.212 32 T HN 0.373 nan 8.240 nan 0.000 0.510 33 G N 2.317 111.084 108.800 -0.055 0.000 2.218 33 G HA2 -0.190 3.783 3.960 0.021 0.000 0.216 33 G HA3 -0.190 3.783 3.960 0.021 0.000 0.216 33 G C 0.043 174.918 174.900 -0.041 0.000 0.994 33 G CA 0.322 45.383 45.100 -0.064 0.000 0.637 33 G HN 0.756 nan 8.290 nan 0.000 0.505 34 E N -0.400 119.790 120.200 -0.018 0.000 2.369 34 E HA 0.580 4.943 4.350 0.021 0.000 0.255 34 E C -0.716 175.936 176.600 0.088 0.000 1.172 34 E CA -0.799 55.612 56.400 0.018 0.000 0.932 34 E CB 0.922 30.617 29.700 -0.008 0.000 1.040 34 E HN 0.525 nan 8.360 nan 0.000 0.454 35 F N 1.604 121.525 119.950 -0.048 0.000 2.532 35 F HA 0.260 4.800 4.527 0.021 0.000 0.365 35 F C -0.812 174.981 175.800 -0.012 0.000 1.112 35 F CA -1.274 56.706 58.000 -0.033 0.000 1.082 35 F CB 1.134 40.110 39.000 -0.041 0.000 1.319 35 F HN 0.498 nan 8.300 nan 0.000 0.457 36 E N 4.806 124.726 120.200 -0.465 0.000 2.351 36 E HA 0.084 4.447 4.350 0.021 0.000 0.266 36 E C 0.387 176.556 176.600 -0.719 0.000 1.031 36 E CA 0.207 56.344 56.400 -0.438 0.000 0.911 36 E CB 0.669 30.238 29.700 -0.218 0.000 0.986 36 E HN 0.738 nan 8.360 nan 0.000 0.446 37 K N 2.970 123.069 120.400 -0.503 0.000 2.374 37 K HA 0.210 4.543 4.320 0.021 0.000 0.196 37 K C 0.079 176.596 176.600 -0.137 0.000 1.023 37 K CA -0.238 55.827 56.287 -0.370 0.000 1.103 37 K CB 0.480 32.874 32.500 -0.178 0.000 0.848 37 K HN 0.018 nan 8.250 nan 0.000 0.528 38 K N 1.723 122.064 120.400 -0.099 0.000 2.213 38 K HA 0.116 4.448 4.320 0.021 0.000 0.270 38 K C -1.225 175.414 176.600 0.064 0.000 1.002 38 K CA -0.827 55.453 56.287 -0.011 0.000 0.868 38 K CB 0.910 33.395 32.500 -0.025 0.000 1.093 38 K HN 0.014 nan 8.250 nan 0.000 0.454 39 Y N 3.153 123.427 120.300 -0.043 0.000 2.436 39 Y HA 0.190 4.749 4.550 0.015 0.000 0.343 39 Y C -0.668 175.224 175.900 -0.014 0.000 1.008 39 Y CA -0.775 57.311 58.100 -0.024 0.000 1.241 39 Y CB 0.478 38.936 38.460 -0.003 0.000 1.153 39 Y HN 0.164 nan 8.280 nan 0.000 0.521 40 V N 7.450 127.322 119.914 -0.070 0.000 2.340 40 V HA 0.488 4.621 4.120 0.021 0.000 0.277 40 V C 0.210 176.186 176.094 -0.196 0.000 1.017 40 V CA -0.949 61.218 62.300 -0.221 0.000 0.820 40 V CB 0.426 32.200 31.823 -0.082 0.000 1.028 40 V HN 1.064 nan 8.190 nan 0.000 0.436 41 A N 3.871 126.429 122.820 -0.437 0.000 2.609 41 A HA 0.309 4.641 4.320 0.021 0.000 0.232 41 A C 0.726 178.299 177.584 -0.019 0.000 1.041 41 A CA 0.681 52.628 52.037 -0.150 0.000 0.753 41 A CB -0.067 18.824 19.000 -0.183 0.000 0.966 41 A HN 0.712 nan 8.150 nan 0.000 0.510 42 T N 2.975 117.563 114.554 0.057 0.000 2.799 42 T HA 0.482 4.844 4.350 0.021 0.000 0.286 42 T C -0.390 174.330 174.700 0.034 0.000 0.973 42 T CA -0.206 61.920 62.100 0.044 0.000 1.035 42 T CB 0.575 69.479 68.868 0.060 0.000 0.932 42 T HN 0.359 nan 8.240 nan 0.000 0.469 43 L N 3.816 125.050 121.223 0.019 0.000 2.265 43 L HA 0.573 4.925 4.340 0.021 0.000 0.289 43 L C 1.247 178.138 176.870 0.036 0.000 1.033 43 L CA 0.758 55.615 54.840 0.028 0.000 0.814 43 L CB 0.295 42.363 42.059 0.015 0.000 1.203 43 L HN 1.002 nan 8.230 nan 0.000 0.423 44 G N 3.008 111.856 108.800 0.080 0.000 2.720 44 G HA2 -0.203 3.769 3.960 0.021 0.000 0.293 44 G HA3 -0.203 3.769 3.960 0.021 0.000 0.293 44 G C -0.294 174.621 174.900 0.025 0.000 1.256 44 G CA 0.135 45.321 45.100 0.143 0.000 0.974 44 G HN 0.796 nan 8.290 nan 0.000 0.551 45 V N 0.918 120.790 119.914 -0.070 0.000 3.048 45 V HA 0.686 4.819 4.120 0.021 0.000 0.303 45 V C -1.595 174.354 176.094 -0.242 0.000 1.214 45 V CA -0.265 61.882 62.300 -0.254 0.000 0.984 45 V CB 1.970 33.491 31.823 -0.503 0.000 1.054 45 V HN 0.829 nan 8.190 nan 0.000 0.430 46 E N 3.963 123.997 120.200 -0.277 0.000 2.216 46 E HA 0.483 4.846 4.350 0.021 0.000 0.260 46 E C -1.323 174.929 176.600 -0.582 0.000 0.880 46 E CA -0.604 55.562 56.400 -0.390 0.000 0.765 46 E CB 2.406 31.937 29.700 -0.281 0.000 1.174 46 E HN 0.507 nan 8.360 nan 0.000 0.417 47 V N 4.554 124.053 119.914 -0.692 0.000 2.455 47 V HA 0.134 4.266 4.120 0.021 0.000 0.273 47 V C -0.186 175.574 176.094 -0.557 0.000 1.045 47 V CA -0.183 61.714 62.300 -0.672 0.000 0.976 47 V CB 0.290 31.643 31.823 -0.783 0.000 0.993 47 V HN 0.615 nan 8.190 nan 0.000 0.475 48 H N 5.926 124.955 119.070 -0.068 0.000 2.658 48 H HA 0.396 4.964 4.556 0.020 0.000 0.337 48 H C -2.586 172.758 175.328 0.028 0.000 1.009 48 H CA -1.957 54.081 56.048 -0.017 0.000 1.231 48 H CB 2.479 32.246 29.762 0.008 0.000 1.508 48 H HN 0.424 nan 8.280 nan 0.000 0.517 49 P HA 0.282 nan 4.420 nan 0.000 0.286 49 P C -0.620 176.682 177.300 0.003 0.000 1.269 49 P CA -0.443 62.700 63.100 0.071 0.000 0.787 49 P CB 1.519 33.234 31.700 0.025 0.000 0.920 50 L N 3.866 125.074 121.223 -0.025 0.000 2.409 50 L HA 0.530 4.883 4.340 0.021 0.000 0.272 50 L C 0.403 177.087 176.870 -0.311 0.000 0.980 50 L CA -1.207 53.490 54.840 -0.238 0.000 0.826 50 L CB 2.274 44.124 42.059 -0.348 0.000 1.268 50 L HN 0.211 nan 8.230 nan 0.000 0.407 51 V N -0.277 119.360 119.914 -0.461 0.000 2.769 51 V HA 0.708 4.841 4.120 0.021 0.000 0.312 51 V C -1.088 174.598 176.094 -0.679 0.000 1.058 51 V CA -0.453 61.608 62.300 -0.400 0.000 0.952 51 V CB 2.094 33.762 31.823 -0.257 0.000 1.019 51 V HN 0.489 nan 8.190 nan 0.000 0.445 52 F N 1.126 121.007 119.950 -0.115 0.000 2.588 52 F HA 0.649 5.188 4.527 0.020 0.000 0.310 52 F C -0.246 175.495 175.800 -0.098 0.000 1.082 52 F CA -0.537 57.398 58.000 -0.109 0.000 0.929 52 F CB 2.030 40.985 39.000 -0.076 0.000 1.254 52 F HN 0.647 nan 8.300 nan 0.000 0.455 53 H N -0.028 119.183 119.070 0.235 0.000 2.488 53 H HA 0.581 5.150 4.556 0.021 0.000 0.322 53 H C 0.023 175.523 175.328 0.286 0.000 1.078 53 H CA -0.401 55.763 56.048 0.193 0.000 1.260 53 H CB 1.430 31.256 29.762 0.108 0.000 1.425 53 H HN 0.653 nan 8.280 nan 0.000 0.471 54 T N -0.770 113.962 114.554 0.297 0.000 2.910 54 T HA 0.132 4.494 4.350 0.021 0.000 0.287 54 T C 1.203 175.999 174.700 0.160 0.000 1.050 54 T CA -1.084 61.164 62.100 0.247 0.000 1.011 54 T CB 1.122 70.107 68.868 0.195 0.000 1.195 54 T HN 0.700 nan 8.240 nan 0.000 0.540 55 N N 0.346 119.113 118.700 0.112 0.000 2.585 55 N HA -0.115 4.638 4.740 0.021 0.000 0.188 55 N C 0.943 176.491 175.510 0.064 0.000 1.102 55 N CA 0.409 53.506 53.050 0.079 0.000 0.920 55 N CB -0.101 38.417 38.487 0.052 0.000 0.963 55 N HN 0.598 nan 8.380 nan 0.000 0.447 56 R N 0.027 120.568 120.500 0.068 0.000 2.577 56 R HA 0.301 4.654 4.340 0.021 0.000 0.344 56 R C 0.327 176.656 176.300 0.049 0.000 1.037 56 R CA 0.223 56.353 56.100 0.050 0.000 1.102 56 R CB 0.839 31.164 30.300 0.042 0.000 1.313 56 R HN 0.295 nan 8.270 nan 0.000 0.561 57 G N 1.922 110.762 108.800 0.066 0.000 2.525 57 G HA2 -0.151 3.821 3.960 0.021 0.000 0.685 57 G HA3 -0.151 3.821 3.960 0.021 0.000 0.685 57 G C -3.075 171.830 174.900 0.008 0.000 1.290 57 G CA -1.221 43.907 45.100 0.047 0.000 0.915 57 G HN -0.055 nan 8.290 nan 0.000 0.548 58 P HA 0.580 nan 4.420 nan 0.000 0.285 58 P C -0.042 177.142 177.300 -0.192 0.000 1.259 58 P CA -0.244 62.678 63.100 -0.297 0.000 0.794 58 P CB 1.077 32.470 31.700 -0.511 0.000 0.940 59 I N -0.658 119.820 120.570 -0.152 0.000 2.689 59 I HA 0.635 4.817 4.170 0.021 0.000 0.299 59 I C -0.752 175.233 176.117 -0.220 0.000 1.059 59 I CA -1.314 59.864 61.300 -0.203 0.000 1.055 59 I CB 3.060 40.988 38.000 -0.120 0.000 1.243 59 I HN 0.167 nan 8.210 nan 0.000 0.425 60 K N 4.861 125.061 120.400 -0.334 0.000 2.323 60 K HA 0.513 4.846 4.320 0.021 0.000 0.259 60 K C -2.043 174.425 176.600 -0.220 0.000 0.947 60 K CA -0.531 55.624 56.287 -0.221 0.000 0.819 60 K CB 1.563 33.964 32.500 -0.165 0.000 1.109 60 K HN 0.641 nan 8.250 nan 0.000 0.429 61 F N 3.085 123.114 119.950 0.133 0.000 2.385 61 F HA 0.284 4.824 4.527 0.022 0.000 0.360 61 F C 0.487 176.414 175.800 0.213 0.000 1.122 61 F CA -0.856 57.306 58.000 0.270 0.000 1.090 61 F CB 1.159 40.398 39.000 0.399 0.000 1.150 61 F HN 0.382 nan 8.300 nan 0.000 0.472 62 N N 3.847 122.795 118.700 0.413 0.000 2.602 62 N HA 0.145 4.898 4.740 0.021 0.000 0.238 62 N C -0.654 175.172 175.510 0.527 0.000 1.084 62 N CA -0.072 53.203 53.050 0.375 0.000 0.952 62 N CB 1.247 39.956 38.487 0.370 0.000 1.244 62 N HN 0.211 nan 8.380 nan 0.000 0.512 63 V N 2.304 122.486 119.914 0.446 0.000 2.508 63 V HA 0.052 4.184 4.120 0.021 0.000 0.281 63 V C -0.102 176.248 176.094 0.427 0.000 1.041 63 V CA -0.337 62.243 62.300 0.466 0.000 1.016 63 V CB 0.246 32.313 31.823 0.406 0.000 0.984 63 V HN 0.501 nan 8.190 nan 0.000 0.478 64 W N 3.357 124.727 121.300 0.117 0.000 2.289 64 W HA 0.350 5.021 4.660 0.019 0.000 0.342 64 W C 0.261 176.770 176.519 -0.018 0.000 0.958 64 W CA -1.241 56.115 57.345 0.019 0.000 1.492 64 W CB 0.331 29.801 29.460 0.017 0.000 1.336 64 W HN 0.513 nan 8.180 nan 0.000 0.371 65 D N 2.604 123.077 120.400 0.122 0.000 2.346 65 D HA 0.070 4.722 4.640 0.021 0.000 0.260 65 D C 0.511 176.787 176.300 -0.040 0.000 1.252 65 D CA 0.420 54.473 54.000 0.088 0.000 0.895 65 D CB 0.806 41.701 40.800 0.158 0.000 1.097 65 D HN 0.276 nan 8.370 nan 0.000 0.489 66 T N 0.462 114.973 114.554 -0.073 0.000 2.936 66 T HA 0.734 5.097 4.350 0.021 0.000 0.282 66 T C 0.073 174.738 174.700 -0.059 0.000 1.003 66 T CA -1.008 60.984 62.100 -0.180 0.000 1.005 66 T CB 1.486 70.234 68.868 -0.200 0.000 1.097 66 T HN 0.335 nan 8.240 nan 0.000 0.532 67 A N 0.143 122.965 122.820 0.004 0.000 2.328 67 A HA 0.633 4.965 4.320 0.021 0.000 0.284 67 A C 1.325 178.981 177.584 0.120 0.000 1.160 67 A CA -0.376 51.706 52.037 0.076 0.000 0.818 67 A CB 0.080 19.143 19.000 0.106 0.000 1.087 67 A HN 1.198 nan 8.150 nan 0.000 0.504 68 G N 0.463 109.336 108.800 0.121 0.000 2.985 68 G HA2 0.184 4.156 3.960 0.021 0.000 0.209 68 G HA3 0.184 4.156 3.960 0.021 0.000 0.209 68 G C 0.831 175.885 174.900 0.257 0.000 1.165 68 G CA 0.272 45.493 45.100 0.201 0.000 0.776 68 G HN 0.688 nan 8.290 nan 0.000 0.541 69 Q N 0.244 120.150 119.800 0.177 0.000 2.391 69 Q HA 0.151 4.503 4.340 0.021 0.000 0.211 69 Q C 0.690 176.729 176.000 0.065 0.000 0.908 69 Q CA 0.109 55.981 55.803 0.116 0.000 0.920 69 Q CB 0.417 29.213 28.738 0.096 0.000 1.056 69 Q HN 0.516 nan 8.270 nan 0.000 0.523 70 E N 1.441 121.703 120.200 0.103 0.000 2.366 70 E HA 0.036 4.398 4.350 0.021 0.000 0.266 70 E C -0.506 176.043 176.600 -0.085 0.000 1.015 70 E CA 0.060 56.495 56.400 0.057 0.000 0.906 70 E CB 0.545 30.331 29.700 0.143 0.000 0.979 70 E HN 0.064 nan 8.360 nan 0.000 0.443 71 K N 2.424 122.730 120.400 -0.156 0.000 2.380 71 K HA 0.071 4.404 4.320 0.021 0.000 0.267 71 K C -0.248 176.168 176.600 -0.307 0.000 0.990 71 K CA -0.058 56.029 56.287 -0.334 0.000 0.946 71 K CB 0.330 32.748 32.500 -0.138 0.000 0.937 71 K HN 0.295 nan 8.250 nan 0.000 0.491 72 F N 0.557 120.446 119.950 -0.101 0.000 2.563 72 F HA 0.298 4.837 4.527 0.019 0.000 0.363 72 F C 1.338 177.140 175.800 0.004 0.000 1.123 72 F CA 0.530 58.495 58.000 -0.058 0.000 1.307 72 F CB 0.512 39.408 39.000 -0.174 0.000 1.115 72 F HN 0.612 nan 8.300 nan 0.000 0.592 73 G N 0.636 109.566 108.800 0.216 0.000 2.320 73 G HA2 0.362 4.334 3.960 0.021 0.000 0.297 73 G HA3 0.362 4.334 3.960 0.021 0.000 0.297 73 G C 0.382 175.330 174.900 0.080 0.000 1.344 73 G CA -0.404 44.769 45.100 0.121 0.000 0.851 73 G HN 0.858 nan 8.290 nan 0.000 0.567 74 G N -0.699 108.128 108.800 0.044 0.000 2.509 74 G HA2 0.082 4.055 3.960 0.021 0.000 0.218 74 G HA3 0.082 4.055 3.960 0.021 0.000 0.218 74 G C 1.689 176.564 174.900 -0.041 0.000 1.124 74 G CA 1.014 46.123 45.100 0.015 0.000 0.776 74 G HN 0.523 nan 8.290 nan 0.000 0.547 75 L N 0.147 121.339 121.223 -0.050 0.000 2.201 75 L HA 0.012 4.365 4.340 0.021 0.000 0.212 75 L C 2.311 179.054 176.870 -0.212 0.000 1.105 75 L CA 0.835 55.617 54.840 -0.096 0.000 0.775 75 L CB 0.000 42.021 42.059 -0.064 0.000 0.913 75 L HN 0.328 nan 8.230 nan 0.000 0.440 76 R N -2.074 118.276 120.500 -0.249 0.000 3.039 76 R HA 0.166 4.519 4.340 0.021 0.000 0.336 76 R C 0.113 176.015 176.300 -0.664 0.000 1.258 76 R CA -0.191 55.577 56.100 -0.553 0.000 1.125 76 R CB -0.139 29.920 30.300 -0.401 0.000 1.427 76 R HN -0.025 nan 8.270 nan 0.000 0.588 77 D N 0.888 121.059 120.400 -0.382 0.000 2.213 77 D HA -0.017 4.635 4.640 0.021 0.000 0.205 77 D C 2.034 178.203 176.300 -0.219 0.000 0.961 77 D CA 1.333 55.192 54.000 -0.234 0.000 0.853 77 D CB -0.071 40.691 40.800 -0.064 0.000 0.967 77 D HN 0.515 nan 8.370 nan 0.000 0.496 78 G N 0.174 108.831 108.800 -0.240 0.000 2.442 78 G HA2 -0.294 3.679 3.960 0.021 0.000 0.219 78 G HA3 -0.294 3.679 3.960 0.021 0.000 0.219 78 G C 1.167 176.068 174.900 0.002 0.000 1.141 78 G CA 0.699 45.746 45.100 -0.088 0.000 0.763 78 G HN 0.241 nan 8.290 nan 0.000 0.554 79 Y N -0.163 120.060 120.300 -0.128 0.000 2.200 79 Y HA 0.000 4.562 4.550 0.019 0.000 0.290 79 Y C 2.542 178.342 175.900 -0.166 0.000 1.137 79 Y CA 0.259 58.295 58.100 -0.107 0.000 1.163 79 Y CB -1.078 37.346 38.460 -0.061 0.000 0.988 79 Y HN 0.409 nan 8.280 nan 0.000 0.518 80 Y N -0.899 119.445 120.300 0.074 0.000 2.243 80 Y HA -0.033 4.528 4.550 0.020 0.000 0.293 80 Y C 1.469 177.323 175.900 -0.077 0.000 1.124 80 Y CA -0.594 57.502 58.100 -0.007 0.000 1.159 80 Y CB 0.072 38.560 38.460 0.047 0.000 1.008 80 Y HN -0.120 nan 8.280 nan 0.000 0.527 81 I N 2.972 123.591 120.570 0.082 0.000 2.989 81 I HA -0.321 3.861 4.170 0.021 0.000 0.311 81 I C 0.708 176.804 176.117 -0.036 0.000 1.221 81 I CA 1.293 62.606 61.300 0.022 0.000 1.449 81 I CB 0.095 38.098 38.000 0.006 0.000 1.325 81 I HN 0.642 nan 8.210 nan 0.000 0.557 82 Q N 2.496 122.290 119.800 -0.009 0.000 2.468 82 Q HA -0.252 4.100 4.340 0.021 0.000 0.256 82 Q C 0.303 176.284 176.000 -0.033 0.000 0.984 82 Q CA 0.848 56.643 55.803 -0.014 0.000 1.110 82 Q CB -1.250 27.483 28.738 -0.007 0.000 1.527 82 Q HN 0.801 nan 8.270 nan 0.000 0.535 83 A N 0.233 123.028 122.820 -0.042 0.000 2.327 83 A HA 0.241 4.574 4.320 0.021 0.000 0.255 83 A C 0.818 178.411 177.584 0.015 0.000 1.099 83 A CA 0.414 52.426 52.037 -0.042 0.000 0.801 83 A CB 0.426 19.411 19.000 -0.026 0.000 1.062 83 A HN 0.405 nan 8.150 nan 0.000 0.496 84 Q N -1.417 118.414 119.800 0.051 0.000 2.113 84 Q HA 0.266 4.618 4.340 0.021 0.000 0.225 84 Q C -0.470 175.550 176.000 0.034 0.000 0.786 84 Q CA 0.366 56.200 55.803 0.051 0.000 0.989 84 Q CB 0.805 29.603 28.738 0.100 0.000 1.174 84 Q HN 0.967 nan 8.270 nan 0.000 0.470 85 C N -2.809 116.533 119.300 0.069 0.000 3.216 85 C HA 0.958 5.431 4.460 0.021 0.000 0.346 85 C C -1.388 173.650 174.990 0.080 0.000 1.384 85 C CA -0.826 58.239 59.018 0.079 0.000 1.208 85 C CB 1.049 28.857 27.740 0.113 0.000 1.483 85 C HN 0.211 nan 8.230 nan 0.000 0.453 86 A N 0.198 123.060 122.820 0.069 0.000 2.601 86 A HA 0.888 5.220 4.320 0.021 0.000 0.291 86 A C -1.824 175.765 177.584 0.007 0.000 1.075 86 A CA -0.504 51.557 52.037 0.040 0.000 0.671 86 A CB 0.932 19.941 19.000 0.013 0.000 1.277 86 A HN 1.250 nan 8.150 nan 0.000 0.417 87 I N 1.210 121.762 120.570 -0.030 0.000 2.499 87 I HA 0.405 4.588 4.170 0.021 0.000 0.288 87 I C -1.090 174.983 176.117 -0.074 0.000 1.048 87 I CA -0.322 60.923 61.300 -0.092 0.000 1.062 87 I CB 1.847 39.723 38.000 -0.207 0.000 1.238 87 I HN 0.504 nan 8.210 nan 0.000 0.426 88 I N 6.408 126.959 120.570 -0.032 0.000 2.339 88 I HA 0.424 4.607 4.170 0.021 0.000 0.290 88 I C -0.275 175.844 176.117 0.004 0.000 0.994 88 I CA -0.348 60.950 61.300 -0.003 0.000 1.191 88 I CB 1.814 39.889 38.000 0.125 0.000 1.343 88 I HN 0.518 nan 8.210 nan 0.000 0.458 89 M N 7.906 127.475 119.600 -0.052 0.000 2.508 89 M HA 0.640 5.133 4.480 0.021 0.000 0.327 89 M C -1.422 174.972 176.300 0.158 0.000 1.160 89 M CA -0.492 54.793 55.300 -0.025 0.000 0.980 89 M CB 1.895 34.407 32.600 -0.146 0.000 1.693 89 M HN 0.510 nan 8.290 nan 0.000 0.452 90 F N 0.470 120.428 119.950 0.013 0.000 2.662 90 F HA 0.631 5.169 4.527 0.019 0.000 0.312 90 F C -1.764 174.065 175.800 0.049 0.000 1.113 90 F CA -1.176 56.868 58.000 0.073 0.000 0.951 90 F CB 1.006 40.105 39.000 0.165 0.000 1.344 90 F HN 0.456 nan 8.300 nan 0.000 0.462 91 D N 1.656 122.185 120.400 0.215 0.000 2.329 91 D HA 0.260 4.912 4.640 0.021 0.000 0.232 91 D C 0.692 177.079 176.300 0.145 0.000 1.088 91 D CA -0.365 53.664 54.000 0.047 0.000 0.835 91 D CB 2.027 42.868 40.800 0.069 0.000 1.078 91 D HN 0.485 nan 8.370 nan 0.000 0.495 92 V N 3.426 123.317 119.914 -0.038 0.000 2.982 92 V HA -0.194 3.939 4.120 0.021 0.000 0.265 92 V C 2.053 178.189 176.094 0.070 0.000 1.122 92 V CA 2.468 64.798 62.300 0.049 0.000 1.143 92 V CB -0.717 31.070 31.823 -0.060 0.000 0.726 92 V HN 0.812 nan 8.190 nan 0.000 0.507 93 T N -4.305 110.284 114.554 0.058 0.000 3.105 93 T HA 0.164 4.527 4.350 0.021 0.000 0.253 93 T C 0.650 175.393 174.700 0.072 0.000 1.047 93 T CA 0.496 62.626 62.100 0.049 0.000 0.944 93 T CB 0.331 69.215 68.868 0.027 0.000 1.016 93 T HN 0.280 nan 8.240 nan 0.000 0.544 94 S N 0.665 116.435 115.700 0.116 0.000 2.774 94 S HA 0.419 4.902 4.470 0.021 0.000 0.297 94 S C 0.826 175.522 174.600 0.161 0.000 1.143 94 S CA -0.922 57.351 58.200 0.123 0.000 1.090 94 S CB 1.362 64.635 63.200 0.120 0.000 1.019 94 S HN 0.422 nan 8.310 nan 0.000 0.482 95 R N 3.713 124.288 120.500 0.125 0.000 2.096 95 R HA -0.040 4.313 4.340 0.021 0.000 0.235 95 R C 1.383 177.763 176.300 0.133 0.000 1.127 95 R CA 2.039 58.224 56.100 0.141 0.000 0.968 95 R CB -0.500 29.860 30.300 0.100 0.000 0.861 95 R HN 0.599 nan 8.270 nan 0.000 0.440 96 V N 0.238 120.213 119.914 0.102 0.000 2.332 96 V HA -0.267 3.866 4.120 0.021 0.000 0.248 96 V C 2.274 178.432 176.094 0.106 0.000 1.055 96 V CA 2.350 64.698 62.300 0.081 0.000 1.038 96 V CB -0.660 31.210 31.823 0.079 0.000 0.651 96 V HN 0.493 nan 8.190 nan 0.000 0.450 97 T N -1.437 113.214 114.554 0.162 0.000 2.759 97 T HA -0.228 4.135 4.350 0.021 0.000 0.269 97 T C 1.724 176.551 174.700 0.212 0.000 1.042 97 T CA 1.938 64.174 62.100 0.226 0.000 1.140 97 T CB -0.240 68.791 68.868 0.273 0.000 0.864 97 T HN 0.630 nan 8.240 nan 0.000 0.455 98 Y N 1.554 121.824 120.300 -0.051 0.000 2.184 98 Y HA 0.095 4.657 4.550 0.019 0.000 0.290 98 Y C 2.131 177.854 175.900 -0.295 0.000 1.129 98 Y CA 1.210 59.070 58.100 -0.400 0.000 1.144 98 Y CB -0.362 37.821 38.460 -0.461 0.000 0.995 98 Y HN -0.038 nan 8.280 nan 0.000 0.513 99 K N 0.805 121.045 120.400 -0.267 0.000 2.281 99 K HA -0.169 4.164 4.320 0.021 0.000 0.203 99 K C 1.444 177.873 176.600 -0.284 0.000 1.046 99 K CA 1.551 57.642 56.287 -0.325 0.000 0.938 99 K CB -0.422 31.992 32.500 -0.143 0.000 0.737 99 K HN 0.423 nan 8.250 nan 0.000 0.458 100 N N -1.053 117.555 118.700 -0.153 0.000 2.422 100 N HA -0.026 4.727 4.740 0.021 0.000 0.181 100 N C 1.121 176.553 175.510 -0.131 0.000 1.080 100 N CA 0.176 53.167 53.050 -0.099 0.000 0.893 100 N CB 0.304 38.870 38.487 0.131 0.000 0.973 100 N HN -0.133 nan 8.380 nan 0.000 0.456 101 V N 1.804 121.603 119.914 -0.193 0.000 2.250 101 V HA -0.217 3.916 4.120 0.021 0.000 0.250 101 V C -0.721 175.139 176.094 -0.389 0.000 1.060 101 V CA 1.959 64.131 62.300 -0.212 0.000 1.030 101 V CB -1.283 30.228 31.823 -0.521 0.000 0.643 101 V HN 0.250 nan 8.190 nan 0.000 0.445 102 P HA -0.123 nan 4.420 nan 0.000 0.217 102 P C 1.360 178.511 177.300 -0.249 0.000 1.148 102 P CA 1.418 64.249 63.100 -0.448 0.000 0.828 102 P CB -0.142 31.358 31.700 -0.333 0.000 0.783 103 N N -2.053 116.367 118.700 -0.467 0.000 2.216 103 N HA -0.105 4.647 4.740 0.021 0.000 0.183 103 N C 1.718 176.807 175.510 -0.702 0.000 1.017 103 N CA 1.073 53.609 53.050 -0.857 0.000 0.861 103 N CB -0.548 36.963 38.487 -1.627 0.000 0.986 103 N HN 0.327 nan 8.380 nan 0.000 0.428 104 W N 0.850 122.031 121.300 -0.198 0.000 2.409 104 W HA -0.027 4.644 4.660 0.019 0.000 0.299 104 W C 1.370 177.898 176.519 0.015 0.000 1.203 104 W CA 0.206 57.600 57.345 0.082 0.000 1.298 104 W CB -0.345 29.219 29.460 0.173 0.000 1.127 104 W HN 0.087 nan 8.180 nan 0.000 0.528 105 H N 0.685 119.853 119.070 0.163 0.000 3.014 105 H HA 0.252 4.820 4.556 0.020 0.000 0.266 105 H C 0.860 176.242 175.328 0.090 0.000 1.455 105 H CA 0.931 57.069 56.048 0.149 0.000 1.402 105 H CB -0.075 29.855 29.762 0.280 0.000 1.626 105 H HN 0.236 nan 8.280 nan 0.000 0.520 106 R N 2.621 123.112 120.500 -0.014 0.000 1.950 106 R HA -0.135 4.218 4.340 0.021 0.000 0.029 106 R C 0.662 176.942 176.300 -0.033 0.000 0.821 106 R CA 0.576 56.684 56.100 0.013 0.000 3.453 106 R CB -0.600 29.704 30.300 0.007 0.000 0.808 106 R HN 0.466 nan 8.270 nan 0.000 0.571 107 D N 1.032 121.429 120.400 -0.005 0.000 2.117 107 D HA -0.064 4.588 4.640 0.021 0.000 0.197 107 D C 1.750 178.021 176.300 -0.048 0.000 0.987 107 D CA 1.587 55.648 54.000 0.102 0.000 0.829 107 D CB 0.101 41.093 40.800 0.320 0.000 0.961 107 D HN 0.335 nan 8.370 nan 0.000 0.460 108 L N 0.110 121.183 121.223 -0.250 0.000 1.961 108 L HA -0.164 4.188 4.340 0.021 0.000 0.210 108 L C 2.578 179.267 176.870 -0.301 0.000 1.072 108 L CA 1.637 56.173 54.840 -0.507 0.000 0.749 108 L CB -0.551 41.256 42.059 -0.420 0.000 0.889 108 L HN 0.131 nan 8.230 nan 0.000 0.432 109 V N -2.522 117.230 119.914 -0.271 0.000 2.867 109 V HA -0.235 3.898 4.120 0.021 0.000 0.260 109 V C 2.440 178.491 176.094 -0.070 0.000 1.099 109 V CA 1.662 63.861 62.300 -0.167 0.000 1.122 109 V CB -1.038 30.690 31.823 -0.159 0.000 0.708 109 V HN 0.482 nan 8.190 nan 0.000 0.490 110 R N 0.691 121.163 120.500 -0.046 0.000 2.120 110 R HA -0.080 4.273 4.340 0.021 0.000 0.234 110 R C 2.042 178.358 176.300 0.026 0.000 1.123 110 R CA 2.048 58.153 56.100 0.007 0.000 0.975 110 R CB -0.020 30.305 30.300 0.041 0.000 0.866 110 R HN 0.686 nan 8.270 nan 0.000 0.446 111 V N -3.305 116.628 119.914 0.032 0.000 3.572 111 V HA 0.093 4.225 4.120 0.021 0.000 0.260 111 V C 1.357 177.469 176.094 0.030 0.000 1.324 111 V CA 0.176 62.510 62.300 0.058 0.000 1.068 111 V CB 0.517 32.421 31.823 0.134 0.000 0.837 111 V HN 0.324 nan 8.190 nan 0.000 0.450 112 C N 0.292 119.585 119.300 -0.011 0.000 2.611 112 C HA 0.353 4.825 4.460 0.021 0.000 0.282 112 C C 1.432 176.410 174.990 -0.019 0.000 1.321 112 C CA 0.665 59.672 59.018 -0.018 0.000 1.747 112 C CB -0.423 27.287 27.740 -0.051 0.000 2.124 112 C HN 0.832 nan 8.230 nan 0.000 0.531 113 E N 0.031 120.213 120.200 -0.029 0.000 3.132 113 E HA -0.308 4.055 4.350 0.021 0.000 0.362 113 E C -0.008 176.586 176.600 -0.010 0.000 1.473 113 E CA 1.129 57.519 56.400 -0.015 0.000 1.471 113 E CB -1.371 28.328 29.700 -0.002 0.000 1.727 113 E HN 0.541 nan 8.360 nan 0.000 0.509 114 N N 2.092 120.794 118.700 0.003 0.000 2.439 114 N HA 0.312 5.065 4.740 0.021 0.000 0.243 114 N C -0.806 174.711 175.510 0.012 0.000 1.088 114 N CA 0.297 53.356 53.050 0.014 0.000 0.940 114 N CB -0.358 38.137 38.487 0.014 0.000 1.180 114 N HN 0.388 nan 8.380 nan 0.000 0.505 115 I N -0.035 120.548 120.570 0.022 0.000 2.827 115 I HA 0.561 4.743 4.170 0.021 0.000 0.298 115 I C -2.887 173.270 176.117 0.066 0.000 1.235 115 I CA -2.528 58.785 61.300 0.022 0.000 1.021 115 I CB 2.148 40.153 38.000 0.009 0.000 1.259 115 I HN 0.107 nan 8.210 nan 0.000 0.427 116 P HA 0.356 nan 4.420 nan 0.000 0.263 116 P C -1.022 176.428 177.300 0.250 0.000 1.195 116 P CA 0.455 63.667 63.100 0.187 0.000 0.762 116 P CB 0.351 32.081 31.700 0.049 0.000 0.799 117 I N 2.697 123.461 120.570 0.324 0.000 2.569 117 I HA 0.382 4.565 4.170 0.021 0.000 0.290 117 I C -0.505 175.682 176.117 0.117 0.000 1.088 117 I CA -1.151 60.271 61.300 0.203 0.000 1.047 117 I CB 2.425 40.538 38.000 0.190 0.000 1.237 117 I HN 0.076 nan 8.210 nan 0.000 0.421 118 V N 7.179 127.104 119.914 0.020 0.000 2.555 118 V HA 0.608 4.741 4.120 0.021 0.000 0.302 118 V C -1.456 174.594 176.094 -0.072 0.000 1.038 118 V CA -0.613 61.595 62.300 -0.153 0.000 0.887 118 V CB 2.045 33.740 31.823 -0.214 0.000 0.991 118 V HN 0.588 nan 8.190 nan 0.000 0.434 119 L N 7.528 128.724 121.223 -0.045 0.000 2.282 119 L HA 0.717 5.069 4.340 0.021 0.000 0.288 119 L C -0.451 176.382 176.870 -0.062 0.000 1.033 119 L CA 0.250 55.149 54.840 0.098 0.000 0.807 119 L CB 0.753 43.010 42.059 0.329 0.000 1.209 119 L HN 0.889 nan 8.230 nan 0.000 0.423 120 C N 3.849 123.091 119.300 -0.097 0.000 2.345 120 C HA 0.733 5.206 4.460 0.021 0.000 0.323 120 C C 0.758 175.469 174.990 -0.464 0.000 1.276 120 C CA -0.905 57.916 59.018 -0.328 0.000 1.543 120 C CB 0.627 28.139 27.740 -0.380 0.000 2.211 120 C HN 0.990 nan 8.230 nan 0.000 0.493 121 G N 3.001 111.453 108.800 -0.580 0.000 2.475 121 G HA2 0.362 4.335 3.960 0.021 0.000 0.322 121 G HA3 0.362 4.335 3.960 0.021 0.000 0.322 121 G C -0.381 174.211 174.900 -0.513 0.000 1.044 121 G CA 0.015 44.558 45.100 -0.929 0.000 1.047 121 G HN 0.738 nan 8.290 nan 0.000 0.436 122 N N 1.294 119.707 118.700 -0.478 0.000 2.463 122 N HA 0.284 5.036 4.740 0.021 0.000 0.270 122 N C 0.706 176.127 175.510 -0.150 0.000 1.205 122 N CA -0.430 52.486 53.050 -0.224 0.000 0.974 122 N CB 0.505 38.900 38.487 -0.153 0.000 1.197 122 N HN 0.512 nan 8.380 nan 0.000 0.504 123 K N -0.706 119.655 120.400 -0.064 0.000 3.251 123 K HA -0.125 4.207 4.320 0.021 0.000 0.282 123 K C 0.724 177.286 176.600 -0.063 0.000 1.201 123 K CA 0.703 56.965 56.287 -0.041 0.000 0.827 123 K CB -2.365 30.119 32.500 -0.026 0.000 1.286 123 K HN 0.425 nan 8.250 nan 0.000 0.503 124 V N -1.357 118.507 119.914 -0.083 0.000 3.241 124 V HA -0.206 3.926 4.120 0.021 0.000 0.269 124 V C 2.072 178.090 176.094 -0.127 0.000 1.151 124 V CA 1.917 64.149 62.300 -0.113 0.000 1.158 124 V CB -0.412 31.313 31.823 -0.162 0.000 0.764 124 V HN 0.420 nan 8.190 nan 0.000 0.508 125 D N 0.553 120.892 120.400 -0.102 0.000 2.224 125 D HA -0.071 4.582 4.640 0.021 0.000 0.205 125 D C 0.805 177.061 176.300 -0.073 0.000 0.965 125 D CA 0.173 54.112 54.000 -0.101 0.000 0.852 125 D CB -0.060 40.681 40.800 -0.098 0.000 0.947 125 D HN 0.489 nan 8.370 nan 0.000 0.494 126 I N 1.909 122.447 120.570 -0.053 0.000 2.648 126 I HA -0.054 4.128 4.170 0.021 0.000 0.284 126 I C 1.857 177.953 176.117 -0.036 0.000 1.153 126 I CA 0.038 61.318 61.300 -0.033 0.000 1.426 126 I CB 1.038 39.029 38.000 -0.016 0.000 1.381 126 I HN -0.125 nan 8.210 nan 0.000 0.571 127 K N 3.879 124.262 120.400 -0.028 0.000 1.985 127 K HA -0.156 4.177 4.320 0.021 0.000 0.210 127 K C 0.032 176.620 176.600 -0.020 0.000 1.047 127 K CA 1.603 57.874 56.287 -0.027 0.000 0.932 127 K CB -0.026 32.462 32.500 -0.020 0.000 0.716 127 K HN 0.643 nan 8.250 nan 0.000 0.439 128 D N 1.617 122.010 120.400 -0.011 0.000 2.671 128 D HA 0.013 4.665 4.640 0.021 0.000 0.228 128 D C -0.310 175.988 176.300 -0.003 0.000 1.102 128 D CA 0.238 54.235 54.000 -0.005 0.000 1.044 128 D CB 0.037 40.838 40.800 0.002 0.000 1.113 128 D HN 0.141 nan 8.370 nan 0.000 0.480 129 R N 1.167 121.661 120.500 -0.010 0.000 2.491 129 R HA 0.130 4.482 4.340 0.021 0.000 0.283 129 R C 0.628 176.928 176.300 -0.000 0.000 1.072 129 R CA 0.068 56.163 56.100 -0.008 0.000 1.048 129 R CB 0.678 30.965 30.300 -0.021 0.000 0.983 129 R HN 0.122 nan 8.270 nan 0.000 0.450 130 K N 2.119 122.525 120.400 0.010 0.000 2.286 130 K HA 0.138 4.471 4.320 0.021 0.000 0.203 130 K C -0.175 176.424 176.600 -0.001 0.000 1.078 130 K CA 0.261 56.557 56.287 0.014 0.000 0.957 130 K CB 0.710 33.231 32.500 0.034 0.000 1.018 130 K HN 0.285 nan 8.250 nan 0.000 0.484 131 V N 4.274 124.184 119.914 -0.007 0.000 2.322 131 V HA 0.122 4.255 4.120 0.021 0.000 0.258 131 V C -0.316 175.735 176.094 -0.072 0.000 1.074 131 V CA -0.437 61.812 62.300 -0.084 0.000 0.909 131 V CB 0.356 32.081 31.823 -0.163 0.000 1.090 131 V HN 0.163 nan 8.190 nan 0.000 0.486 132 K N 2.998 123.356 120.400 -0.070 0.000 2.237 132 K HA 0.429 4.761 4.320 0.021 0.000 0.270 132 K C 1.453 178.008 176.600 -0.075 0.000 1.015 132 K CA 0.164 56.420 56.287 -0.052 0.000 0.949 132 K CB 1.136 33.615 32.500 -0.036 0.000 0.976 132 K HN 0.614 nan 8.250 nan 0.000 0.472 133 A N 3.219 126.012 122.820 -0.045 0.000 2.032 133 A HA -0.226 4.107 4.320 0.021 0.000 0.221 133 A C 1.659 179.194 177.584 -0.082 0.000 1.165 133 A CA 1.489 53.490 52.037 -0.060 0.000 0.645 133 A CB -0.257 18.756 19.000 0.020 0.000 0.807 133 A HN 0.636 nan 8.150 nan 0.000 0.453 134 K N 0.282 120.653 120.400 -0.048 0.000 1.985 134 K HA -0.089 4.244 4.320 0.021 0.000 0.210 134 K C 2.211 178.787 176.600 -0.041 0.000 1.047 134 K CA 1.580 57.848 56.287 -0.032 0.000 0.932 134 K CB -1.194 31.295 32.500 -0.019 0.000 0.716 134 K HN 0.465 nan 8.250 nan 0.000 0.439 135 S N 1.608 117.278 115.700 -0.051 0.000 2.389 135 S HA -0.144 4.339 4.470 0.021 0.000 0.231 135 S C 1.112 175.698 174.600 -0.022 0.000 1.052 135 S CA 0.757 58.935 58.200 -0.036 0.000 1.053 135 S CB -0.430 62.735 63.200 -0.058 0.000 0.886 135 S HN 0.194 nan 8.310 nan 0.000 0.456 136 I N 2.394 122.894 120.570 -0.118 0.000 2.845 136 I HA -0.021 4.162 4.170 0.021 0.000 0.290 136 I C 0.853 177.025 176.117 0.092 0.000 1.202 136 I CA 0.615 61.855 61.300 -0.100 0.000 1.406 136 I CB -0.299 37.399 38.000 -0.503 0.000 1.383 136 I HN 0.058 nan 8.210 nan 0.000 0.549 137 V N 6.282 126.311 119.914 0.192 0.000 3.332 137 V HA -0.054 4.079 4.120 0.021 0.000 0.263 137 V C 1.442 177.589 176.094 0.089 0.000 1.562 137 V CA -0.060 62.299 62.300 0.098 0.000 1.040 137 V CB -0.255 31.579 31.823 0.019 0.000 0.857 137 V HN 0.598 nan 8.190 nan 0.000 0.428 138 F N 2.973 122.962 119.950 0.065 0.000 2.141 138 F HA -0.316 4.226 4.527 0.024 0.000 0.300 138 F C 2.684 178.478 175.800 -0.011 0.000 1.079 138 F CA 2.676 60.666 58.000 -0.017 0.000 1.264 138 F CB -0.181 38.793 39.000 -0.044 0.000 1.011 138 F HN 0.548 nan 8.300 nan 0.000 0.487 139 H N -1.090 117.988 119.070 0.015 0.000 2.518 139 H HA -0.046 4.522 4.556 0.021 0.000 0.289 139 H C 2.105 177.343 175.328 -0.150 0.000 1.051 139 H CA 1.280 57.292 56.048 -0.060 0.000 1.280 139 H CB -0.693 29.078 29.762 0.015 0.000 1.380 139 H HN 0.168 nan 8.280 nan 0.000 0.566 140 R N 0.733 120.909 120.500 -0.539 0.000 2.073 140 R HA 0.020 4.373 4.340 0.021 0.000 0.229 140 R C 2.411 178.522 176.300 -0.314 0.000 1.120 140 R CA 0.768 56.603 56.100 -0.442 0.000 0.967 140 R CB -0.149 29.904 30.300 -0.411 0.000 0.862 140 R HN 0.080 nan 8.270 nan 0.000 0.436 141 K N 0.324 120.503 120.400 -0.367 0.000 2.155 141 K HA -0.023 4.310 4.320 0.021 0.000 0.203 141 K C 0.814 177.171 176.600 -0.405 0.000 1.052 141 K CA 1.219 57.286 56.287 -0.368 0.000 0.948 141 K CB 0.218 32.462 32.500 -0.426 0.000 0.728 141 K HN -0.123 nan 8.250 nan 0.000 0.448 142 K N 0.540 120.610 120.400 -0.550 0.000 2.397 142 K HA 0.080 4.413 4.320 0.021 0.000 0.202 142 K C -0.322 176.167 176.600 -0.185 0.000 1.022 142 K CA -0.075 55.930 56.287 -0.469 0.000 1.141 142 K CB -0.155 31.778 32.500 -0.944 0.000 0.857 142 K HN 0.141 nan 8.250 nan 0.000 0.514 143 N N 0.786 119.407 118.700 -0.133 0.000 2.714 143 N HA -0.198 4.554 4.740 0.021 0.000 0.253 143 N C -1.319 174.229 175.510 0.063 0.000 1.024 143 N CA 0.526 53.565 53.050 -0.018 0.000 0.726 143 N CB -1.022 37.474 38.487 0.015 0.000 0.908 143 N HN 0.184 nan 8.380 nan 0.000 0.542 144 L N -0.604 120.647 121.223 0.047 0.000 2.303 144 L HA 0.572 4.924 4.340 0.021 0.000 0.266 144 L C 0.503 177.341 176.870 -0.054 0.000 1.011 144 L CA -1.137 53.739 54.840 0.062 0.000 0.818 144 L CB 1.545 43.681 42.059 0.129 0.000 1.326 144 L HN 0.162 nan 8.230 nan 0.000 0.435 145 Q N 0.734 120.298 119.800 -0.393 0.000 2.222 145 Q HA 0.359 4.712 4.340 0.021 0.000 0.252 145 Q C -1.688 173.986 176.000 -0.544 0.000 0.926 145 Q CA -0.181 55.175 55.803 -0.745 0.000 0.899 145 Q CB 1.466 29.044 28.738 -1.934 0.000 1.250 145 Q HN 0.385 nan 8.270 nan 0.000 0.441 146 Y N 2.984 122.845 120.300 -0.731 0.000 2.524 146 Y HA 0.647 5.209 4.550 0.020 0.000 0.344 146 Y C -1.864 173.593 175.900 -0.737 0.000 1.012 146 Y CA -0.837 56.887 58.100 -0.627 0.000 1.068 146 Y CB 1.388 39.393 38.460 -0.758 0.000 1.249 146 Y HN 0.702 nan 8.280 nan 0.000 0.468 147 Y N 2.410 121.809 120.300 -1.502 0.000 2.482 147 Y HA 0.258 4.820 4.550 0.020 0.000 0.334 147 Y C -1.045 174.276 175.900 -0.964 0.000 1.091 147 Y CA -1.516 56.020 58.100 -0.940 0.000 1.027 147 Y CB 1.593 39.741 38.460 -0.521 0.000 1.306 147 Y HN 0.564 nan 8.280 nan 0.000 0.446 148 D N 3.892 124.180 120.400 -0.187 0.000 2.256 148 D HA 0.595 5.248 4.640 0.021 0.000 0.250 148 D C -0.284 176.088 176.300 0.120 0.000 1.093 148 D CA 0.221 54.221 54.000 0.000 0.000 0.882 148 D CB 0.805 41.730 40.800 0.207 0.000 1.185 148 D HN 0.548 nan 8.370 nan 0.000 0.437 149 I N -1.921 118.679 120.570 0.051 0.000 3.195 149 I HA 0.677 4.860 4.170 0.021 0.000 0.313 149 I C -1.155 175.035 176.117 0.122 0.000 1.237 149 I CA -0.842 60.547 61.300 0.148 0.000 0.963 149 I CB 2.453 40.477 38.000 0.039 0.000 1.278 149 I HN 0.207 nan 8.210 nan 0.000 0.460 150 S N 1.889 117.699 115.700 0.182 0.000 2.609 150 S HA 0.627 5.110 4.470 0.021 0.000 0.250 150 S C 0.432 175.106 174.600 0.122 0.000 1.112 150 S CA 0.084 58.345 58.200 0.102 0.000 1.102 150 S CB 1.293 64.517 63.200 0.039 0.000 1.124 150 S HN 1.074 nan 8.310 nan 0.000 0.460 151 A N 4.462 127.398 122.820 0.194 0.000 2.076 151 A HA -0.075 4.258 4.320 0.021 0.000 0.220 151 A C 1.960 179.544 177.584 0.000 0.000 1.160 151 A CA 1.791 53.978 52.037 0.250 0.000 0.653 151 A CB -0.368 18.874 19.000 0.403 0.000 0.801 151 A HN 0.780 nan 8.150 nan 0.000 0.455 152 K N -0.099 120.170 120.400 -0.219 0.000 2.116 152 K HA -0.077 4.256 4.320 0.021 0.000 0.203 152 K C 2.002 178.288 176.600 -0.522 0.000 1.052 152 K CA 1.533 57.330 56.287 -0.815 0.000 0.952 152 K CB -0.083 31.972 32.500 -0.743 0.000 0.729 152 K HN 0.578 nan 8.250 nan 0.000 0.446 153 S N -0.665 114.877 115.700 -0.263 0.000 2.511 153 S HA 0.121 4.603 4.470 0.021 0.000 0.214 153 S C 0.523 175.032 174.600 -0.152 0.000 0.997 153 S CA -0.038 58.052 58.200 -0.183 0.000 0.908 153 S CB 0.213 63.357 63.200 -0.093 0.000 0.803 153 S HN 0.377 nan 8.310 nan 0.000 0.504 154 N N -0.476 118.134 118.700 -0.150 0.000 2.984 154 N HA -0.202 4.551 4.740 0.021 0.000 0.227 154 N C -0.437 175.112 175.510 0.065 0.000 0.903 154 N CA 0.875 53.786 53.050 -0.231 0.000 0.995 154 N CB -1.860 36.269 38.487 -0.597 0.000 1.065 154 N HN 0.682 nan 8.380 nan 0.000 0.585 155 Y N 2.657 122.955 120.300 -0.004 0.000 2.852 155 Y HA -0.087 4.475 4.550 0.021 0.000 0.343 155 Y C 1.217 177.179 175.900 0.104 0.000 1.280 155 Y CA 1.764 59.889 58.100 0.041 0.000 1.604 155 Y CB -0.762 37.699 38.460 0.001 0.000 1.216 155 Y HN 0.245 nan 8.280 nan 0.000 0.541 156 N N 3.148 121.648 118.700 -0.335 0.000 2.732 156 N HA -0.355 4.398 4.740 0.021 0.000 0.250 156 N C 0.673 176.187 175.510 0.007 0.000 1.097 156 N CA 0.602 53.478 53.050 -0.290 0.000 0.812 156 N CB -1.229 36.985 38.487 -0.455 0.000 1.148 156 N HN 0.712 nan 8.380 nan 0.000 0.572 157 F N 1.558 121.514 119.950 0.009 0.000 2.307 157 F HA -0.096 4.443 4.527 0.020 0.000 0.301 157 F C 1.765 177.780 175.800 0.357 0.000 1.076 157 F CA 1.621 59.763 58.000 0.237 0.000 1.383 157 F CB -0.279 38.808 39.000 0.145 0.000 1.055 157 F HN 0.090 nan 8.300 nan 0.000 0.526 158 E N -0.360 119.581 120.200 -0.432 0.000 2.481 158 E HA 0.052 4.415 4.350 0.021 0.000 0.198 158 E C 1.542 178.076 176.600 -0.111 0.000 1.027 158 E CA 0.066 56.277 56.400 -0.315 0.000 0.900 158 E CB -0.411 29.071 29.700 -0.363 0.000 0.993 158 E HN 0.152 nan 8.360 nan 0.000 0.482 159 K N 1.045 121.272 120.400 -0.288 0.000 2.002 159 K HA -0.008 4.325 4.320 0.021 0.000 0.209 159 K C -0.696 175.689 176.600 -0.359 0.000 1.048 159 K CA 1.202 57.182 56.287 -0.511 0.000 0.930 159 K CB -1.692 30.024 32.500 -1.306 0.000 0.714 159 K HN 0.201 nan 8.250 nan 0.000 0.438 160 P HA -0.156 nan 4.420 nan 0.000 0.215 160 P C 1.374 178.527 177.300 -0.245 0.000 1.163 160 P CA 1.388 64.331 63.100 -0.262 0.000 0.894 160 P CB -0.128 31.297 31.700 -0.457 0.000 0.791 161 F N -1.766 118.102 119.950 -0.136 0.000 2.234 161 F HA -0.087 4.453 4.527 0.021 0.000 0.299 161 F C 2.206 177.971 175.800 -0.058 0.000 1.087 161 F CA 0.824 58.670 58.000 -0.257 0.000 1.340 161 F CB -1.361 37.395 39.000 -0.407 0.000 1.031 161 F HN -0.141 nan 8.300 nan 0.000 0.500 162 L N -0.960 120.305 121.223 0.071 0.000 2.027 162 L HA -0.158 4.195 4.340 0.021 0.000 0.206 162 L C 2.169 179.039 176.870 -0.001 0.000 1.074 162 L CA 1.672 56.414 54.840 -0.163 0.000 0.745 162 L CB -1.128 40.719 42.059 -0.352 0.000 0.898 162 L HN 0.292 nan 8.230 nan 0.000 0.433 163 W N 0.191 121.450 121.300 -0.069 0.000 2.332 163 W HA -0.252 4.421 4.660 0.022 0.000 0.321 163 W C 2.354 178.875 176.519 0.004 0.000 1.219 163 W CA 2.451 59.799 57.345 0.004 0.000 1.277 163 W CB -0.439 29.089 29.460 0.113 0.000 1.161 163 W HN 0.129 nan 8.180 nan 0.000 0.476 164 L N 0.463 121.827 121.223 0.235 0.000 2.043 164 L HA -0.296 4.057 4.340 0.021 0.000 0.212 164 L C 2.678 179.542 176.870 -0.009 0.000 1.075 164 L CA 1.665 56.549 54.840 0.073 0.000 0.752 164 L CB -1.499 40.650 42.059 0.149 0.000 0.891 164 L HN 0.161 nan 8.230 nan 0.000 0.432 165 A N 0.030 122.943 122.820 0.154 0.000 1.902 165 A HA -0.214 4.119 4.320 0.021 0.000 0.217 165 A C 2.379 179.932 177.584 -0.052 0.000 1.181 165 A CA 1.606 53.737 52.037 0.156 0.000 0.623 165 A CB -0.475 18.684 19.000 0.265 0.000 0.818 165 A HN 0.340 nan 8.150 nan 0.000 0.443 166 R N -0.497 119.917 120.500 -0.144 0.000 2.096 166 R HA -0.089 4.263 4.340 0.021 0.000 0.235 166 R C 2.054 178.190 176.300 -0.274 0.000 1.127 166 R CA 1.379 57.359 56.100 -0.201 0.000 0.968 166 R CB -0.172 29.988 30.300 -0.234 0.000 0.861 166 R HN 0.320 nan 8.270 nan 0.000 0.440 167 K N 0.751 120.893 120.400 -0.429 0.000 2.062 167 K HA -0.060 4.273 4.320 0.021 0.000 0.205 167 K C 2.174 178.603 176.600 -0.286 0.000 1.051 167 K CA 1.107 57.132 56.287 -0.436 0.000 0.941 167 K CB -0.297 31.800 32.500 -0.672 0.000 0.719 167 K HN 0.205 nan 8.250 nan 0.000 0.440 168 L N 0.757 121.803 121.223 -0.295 0.000 2.027 168 L HA -0.122 4.230 4.340 0.021 0.000 0.206 168 L C 2.313 179.080 176.870 -0.171 0.000 1.074 168 L CA 0.769 55.419 54.840 -0.318 0.000 0.745 168 L CB -0.385 41.259 42.059 -0.692 0.000 0.898 168 L HN 0.048 nan 8.230 nan 0.000 0.433 169 I N -0.156 120.353 120.570 -0.101 0.000 2.439 169 I HA -0.051 4.131 4.170 0.021 0.000 0.251 169 I C 1.665 177.763 176.117 -0.032 0.000 1.139 169 I CA 1.374 62.673 61.300 -0.001 0.000 1.438 169 I CB -1.438 36.584 38.000 0.037 0.000 1.085 169 I HN 0.507 nan 8.210 nan 0.000 0.427 170 G N 1.628 110.381 108.800 -0.078 0.000 2.140 170 G HA2 -0.203 3.770 3.960 0.021 0.000 0.211 170 G HA3 -0.203 3.770 3.960 0.021 0.000 0.211 170 G C -0.052 174.812 174.900 -0.060 0.000 1.013 170 G CA 0.242 45.298 45.100 -0.073 0.000 0.705 170 G HN 0.411 nan 8.290 nan 0.000 0.508 171 D N -0.072 120.289 120.400 -0.066 0.000 2.440 171 D HA 0.495 5.148 4.640 0.021 0.000 0.252 171 D C -1.252 175.006 176.300 -0.070 0.000 1.180 171 D CA -1.955 52.014 54.000 -0.052 0.000 0.894 171 D CB 1.676 42.457 40.800 -0.032 0.000 1.111 171 D HN 0.032 nan 8.370 nan 0.000 0.544 172 P HA -0.019 nan 4.420 nan 0.000 0.226 172 P C -0.095 177.176 177.300 -0.049 0.000 1.146 172 P CA 0.909 63.971 63.100 -0.063 0.000 0.773 172 P CB 0.255 31.930 31.700 -0.041 0.000 0.772 173 N N -1.695 116.979 118.700 -0.043 0.000 2.235 173 N HA 0.131 4.884 4.740 0.021 0.000 0.231 173 N C -0.189 175.292 175.510 -0.047 0.000 1.177 173 N CA -0.372 52.656 53.050 -0.037 0.000 0.874 173 N CB -0.049 38.425 38.487 -0.020 0.000 1.097 173 N HN 0.028 nan 8.380 nan 0.000 0.518 174 L N 2.132 123.316 121.223 -0.064 0.000 2.485 174 L HA 0.147 4.500 4.340 0.021 0.000 0.275 174 L C 0.303 177.098 176.870 -0.126 0.000 1.207 174 L CA 0.357 55.155 54.840 -0.069 0.000 0.855 174 L CB 0.335 42.353 42.059 -0.068 0.000 1.114 174 L HN 0.317 nan 8.230 nan 0.000 0.485 175 E N 2.875 123.014 120.200 -0.102 0.000 2.408 175 E HA 0.405 4.767 4.350 0.021 0.000 0.275 175 E C -1.389 175.189 176.600 -0.037 0.000 0.935 175 E CA -0.889 55.419 56.400 -0.154 0.000 0.775 175 E CB 0.804 30.468 29.700 -0.060 0.000 1.277 175 E HN 0.275 nan 8.360 nan 0.000 0.455 176 F N 1.070 121.042 119.950 0.036 0.000 2.471 176 F HA 0.394 4.934 4.527 0.021 0.000 0.353 176 F C 0.513 176.362 175.800 0.082 0.000 1.113 176 F CA -0.515 57.528 58.000 0.071 0.000 1.262 176 F CB 1.465 40.496 39.000 0.051 0.000 1.146 176 F HN 0.425 nan 8.300 nan 0.000 0.578 177 V N -0.042 120.068 119.914 0.326 0.000 2.971 177 V HA 0.867 4.999 4.120 0.021 0.000 0.309 177 V C 0.230 176.410 176.094 0.144 0.000 1.130 177 V CA -0.891 61.525 62.300 0.194 0.000 0.964 177 V CB 0.817 32.729 31.823 0.149 0.000 1.029 177 V HN 1.262 nan 8.190 nan 0.000 0.427 178 A N 3.670 126.538 122.820 0.079 0.000 5.222 178 A HA -0.218 4.115 4.320 0.021 0.000 0.408 178 A C 0.806 178.367 177.584 -0.039 0.000 1.507 178 A CA 3.479 55.526 52.037 0.017 0.000 0.959 178 A CB -1.129 17.867 19.000 -0.007 0.000 1.542 178 A HN 2.800 nan 8.150 nan 0.000 0.478 179 M N -3.039 116.466 119.600 -0.160 0.000 2.326 179 M HA 0.178 4.671 4.480 0.021 0.000 0.158 179 M C -3.075 173.046 176.300 -0.300 0.000 0.750 179 M CA -0.466 54.590 55.300 -0.406 0.000 0.834 179 M CB -0.110 32.346 32.600 -0.240 0.000 2.013 179 M HN 0.455 nan 8.290 nan 0.000 0.578 180 P HA 0.226 nan 4.420 nan 0.000 0.260 180 P C -0.778 176.450 177.300 -0.121 0.000 1.172 180 P CA 0.258 63.257 63.100 -0.169 0.000 0.760 180 P CB 0.610 32.231 31.700 -0.131 0.000 0.773 181 A N 4.474 127.248 122.820 -0.078 0.000 3.095 181 A HA 0.307 4.640 4.320 0.021 0.000 0.301 181 A C 0.056 177.615 177.584 -0.041 0.000 1.432 181 A CA -0.483 51.520 52.037 -0.057 0.000 1.140 181 A CB -0.850 18.122 19.000 -0.046 0.000 1.174 181 A HN 0.400 nan 8.150 nan 0.000 0.546 182 L N 0.858 122.057 121.223 -0.039 0.000 2.489 182 L HA 0.189 4.542 4.340 0.021 0.000 0.285 182 L C 1.202 178.058 176.870 -0.023 0.000 1.259 182 L CA 0.904 55.728 54.840 -0.027 0.000 0.828 182 L CB 0.014 42.059 42.059 -0.023 0.000 1.094 182 L HN 0.627 nan 8.230 nan 0.000 0.524 183 A N 2.111 124.920 122.820 -0.019 0.000 2.401 183 A HA 0.580 4.912 4.320 0.021 0.000 0.259 183 A C -1.970 175.604 177.584 -0.016 0.000 1.103 183 A CA -1.017 51.010 52.037 -0.017 0.000 0.789 183 A CB -0.800 18.192 19.000 -0.014 0.000 1.035 183 A HN 0.643 nan 8.150 nan 0.000 0.491 184 P HA 0.439 nan 4.420 nan 0.000 0.274 184 P C -2.316 174.975 177.300 -0.014 0.000 1.246 184 P CA -0.786 62.304 63.100 -0.017 0.000 0.795 184 P CB -0.336 31.353 31.700 -0.019 0.000 1.006 185 P HA 0.032 nan 4.420 nan 0.000 0.272 185 P C 0.642 177.935 177.300 -0.011 0.000 1.240 185 P CA -0.255 62.839 63.100 -0.010 0.000 0.791 185 P CB 0.413 32.108 31.700 -0.008 0.000 0.978 186 E N 0.640 120.835 120.200 -0.008 0.000 2.054 186 E HA -0.204 4.159 4.350 0.021 0.000 0.225 186 E C -0.038 176.555 176.600 -0.011 0.000 1.048 186 E CA 1.331 57.726 56.400 -0.008 0.000 0.899 186 E CB -1.335 28.362 29.700 -0.005 0.000 0.801 186 E HN 0.086 nan 8.360 nan 0.000 0.495 187 V N -0.552 119.357 119.914 -0.009 0.000 4.436 187 V HA -0.141 3.992 4.120 0.021 0.000 0.401 187 V C 0.113 176.199 176.094 -0.012 0.000 0.653 187 V CA 0.482 62.774 62.300 -0.014 0.000 1.676 187 V CB -1.716 30.091 31.823 -0.026 0.000 2.052 187 V HN 0.336 nan 8.190 nan 0.000 0.484 188 V N 3.877 123.789 119.914 -0.003 0.000 5.190 188 V HA 0.576 4.709 4.120 0.021 0.000 0.160 188 V C 1.121 177.220 176.094 0.008 0.000 0.952 188 V CA 0.342 62.641 62.300 -0.000 0.000 1.434 188 V CB 0.374 32.199 31.823 0.003 0.000 2.359 188 V HN 1.385 nan 8.190 nan 0.000 0.356 189 M N 0.876 120.486 119.600 0.017 0.000 7.319 189 M HA -0.298 4.194 4.480 0.021 0.000 0.290 189 M C 0.307 176.629 176.300 0.038 0.000 0.480 189 M CA 1.922 57.241 55.300 0.031 0.000 1.311 189 M CB -1.086 31.543 32.600 0.048 0.000 0.421 189 M HN 0.737 nan 8.290 nan 0.000 0.257 190 D N -2.090 118.345 120.400 0.058 0.000 3.320 190 D HA 0.104 4.757 4.640 0.021 0.000 0.607 190 D C -1.949 174.390 176.300 0.065 0.000 0.353 190 D CA 0.881 54.922 54.000 0.067 0.000 1.055 190 D CB -1.446 39.377 40.800 0.039 0.000 1.333 190 D HN 0.522 nan 8.370 nan 0.000 0.266 191 P HA -0.072 nan 4.420 nan 0.000 0.220 191 P C 1.058 178.374 177.300 0.027 0.000 0.963 191 P CA 2.714 65.831 63.100 0.029 0.000 1.015 191 P CB -0.201 31.511 31.700 0.020 0.000 0.609 192 A N -1.760 121.068 122.820 0.014 0.000 2.172 192 A HA -0.085 4.248 4.320 0.021 0.000 0.216 192 A C 1.967 179.544 177.584 -0.013 0.000 1.154 192 A CA 1.218 53.253 52.037 -0.003 0.000 0.701 192 A CB -1.447 17.546 19.000 -0.012 0.000 0.789 192 A HN 0.140 nan 8.150 nan 0.000 0.465 193 L N -0.613 120.624 121.223 0.023 0.000 2.109 193 L HA 0.113 4.465 4.340 0.021 0.000 0.207 193 L C 2.054 178.971 176.870 0.077 0.000 1.086 193 L CA 1.076 55.940 54.840 0.039 0.000 0.760 193 L CB -1.022 41.124 42.059 0.146 0.000 0.910 193 L HN 0.320 nan 8.230 nan 0.000 0.437 194 A N -0.662 122.255 122.820 0.163 0.000 2.262 194 A HA 0.459 4.791 4.320 0.021 0.000 0.275 194 A C 1.563 179.216 177.584 0.116 0.000 1.402 194 A CA 0.660 52.844 52.037 0.246 0.000 0.817 194 A CB -0.628 18.461 19.000 0.149 0.000 1.271 194 A HN 0.513 nan 8.150 nan 0.000 0.520 195 A N -2.723 120.174 122.820 0.129 0.000 4.453 195 A HA -0.387 3.945 4.320 0.021 0.000 0.327 195 A C 1.502 179.122 177.584 0.059 0.000 1.888 195 A CA 2.993 55.069 52.037 0.066 0.000 0.787 195 A CB -2.184 16.823 19.000 0.012 0.000 1.389 195 A HN 2.050 nan 8.150 nan 0.000 0.476 196 Q N 0.129 119.910 119.800 -0.031 0.000 2.592 196 Q HA -0.087 4.266 4.340 0.021 0.000 0.219 196 Q C 1.196 177.205 176.000 0.014 0.000 0.984 196 Q CA 2.607 58.384 55.803 -0.043 0.000 0.911 196 Q CB -0.849 27.812 28.738 -0.127 0.000 0.962 196 Q HN 0.862 nan 8.270 nan 0.000 0.532 197 Y N 1.393 121.727 120.300 0.056 0.000 2.130 197 Y HA -0.079 4.484 4.550 0.021 0.000 0.287 197 Y C 1.977 177.909 175.900 0.054 0.000 1.124 197 Y CA 1.500 59.628 58.100 0.047 0.000 1.118 197 Y CB -0.316 38.158 38.460 0.024 0.000 0.994 197 Y HN 0.250 nan 8.280 nan 0.000 0.497 198 E N -1.101 119.238 120.200 0.233 0.000 2.273 198 E HA -0.330 4.032 4.350 0.021 0.000 0.198 198 E C 1.815 178.494 176.600 0.132 0.000 1.002 198 E CA 1.418 57.901 56.400 0.140 0.000 0.828 198 E CB -0.331 29.433 29.700 0.107 0.000 0.747 198 E HN 0.535 nan 8.360 nan 0.000 0.491 199 H N 1.394 120.494 119.070 0.050 0.000 2.352 199 H HA -0.134 4.435 4.556 0.021 0.000 0.299 199 H C 1.152 176.496 175.328 0.027 0.000 1.097 199 H CA 2.250 58.312 56.048 0.025 0.000 1.311 199 H CB -0.013 29.751 29.762 0.005 0.000 1.377 199 H HN 0.136 nan 8.280 nan 0.000 0.504 200 D N -0.167 120.197 120.400 -0.061 0.000 2.137 200 D HA -0.076 4.577 4.640 0.021 0.000 0.202 200 D C 2.141 178.407 176.300 -0.057 0.000 0.970 200 D CA 0.815 54.746 54.000 -0.115 0.000 0.837 200 D CB -0.393 40.405 40.800 -0.003 0.000 0.981 200 D HN 0.275 nan 8.370 nan 0.000 0.475 201 L N 1.244 122.471 121.223 0.008 0.000 2.197 201 L HA -0.220 4.133 4.340 0.021 0.000 0.215 201 L C 1.534 178.396 176.870 -0.014 0.000 1.095 201 L CA 1.780 56.623 54.840 0.006 0.000 0.764 201 L CB -0.390 41.685 42.059 0.027 0.000 0.897 201 L HN 0.069 nan 8.230 nan 0.000 0.436 202 E N -1.328 118.856 120.200 -0.028 0.000 2.060 202 E HA -0.088 4.274 4.350 0.021 0.000 0.189 202 E C 1.958 178.528 176.600 -0.050 0.000 0.974 202 E CA 1.124 57.506 56.400 -0.030 0.000 0.808 202 E CB -0.152 29.535 29.700 -0.020 0.000 0.768 202 E HN 0.375 nan 8.360 nan 0.000 0.453 203 V N 1.122 120.980 119.914 -0.094 0.000 3.284 203 V HA -0.203 3.929 4.120 0.021 0.000 0.273 203 V C 1.712 177.771 176.094 -0.058 0.000 1.178 203 V CA 1.606 63.849 62.300 -0.096 0.000 1.177 203 V CB -0.736 30.994 31.823 -0.156 0.000 0.793 203 V HN 0.296 nan 8.190 nan 0.000 0.536 204 A N 0.395 123.188 122.820 -0.044 0.000 1.999 204 A HA 0.021 4.354 4.320 0.021 0.000 0.200 204 A C 2.113 179.684 177.584 -0.021 0.000 1.363 204 A CA 0.513 52.533 52.037 -0.029 0.000 0.844 204 A CB -0.079 18.907 19.000 -0.023 0.000 0.954 204 A HN 0.565 nan 8.150 nan 0.000 0.481 205 Q N 0.736 120.525 119.800 -0.019 0.000 2.515 205 Q HA -0.078 4.274 4.340 0.021 0.000 0.212 205 Q C 1.304 177.296 176.000 -0.013 0.000 0.970 205 Q CA 1.693 57.488 55.803 -0.014 0.000 0.941 205 Q CB -0.561 28.171 28.738 -0.011 0.000 0.998 205 Q HN 0.613 nan 8.270 nan 0.000 0.518 206 T N -2.824 111.720 114.554 -0.017 0.000 3.045 206 T HA 0.049 4.412 4.350 0.021 0.000 0.239 206 T C 0.942 175.634 174.700 -0.013 0.000 1.008 206 T CA 0.421 62.512 62.100 -0.014 0.000 1.143 206 T CB -0.484 68.374 68.868 -0.017 0.000 0.894 206 T HN 0.141 nan 8.240 nan 0.000 0.451 207 T N 3.787 118.331 114.554 -0.017 0.000 2.751 207 T HA 0.569 4.932 4.350 0.021 0.000 0.279 207 T C 0.633 175.327 174.700 -0.011 0.000 0.941 207 T CA -0.116 61.976 62.100 -0.014 0.000 1.192 207 T CB 0.091 68.949 68.868 -0.017 0.000 0.883 207 T HN 0.675 nan 8.240 nan 0.000 0.534 208 A N 4.751 127.567 122.820 -0.008 0.000 2.475 208 A HA 0.396 4.729 4.320 0.021 0.000 0.239 208 A C 0.388 177.968 177.584 -0.006 0.000 1.087 208 A CA -0.379 51.654 52.037 -0.007 0.000 0.779 208 A CB 0.132 19.129 19.000 -0.005 0.000 1.036 208 A HN 0.738 nan 8.150 nan 0.000 0.506 209 L N 1.208 122.427 121.223 -0.006 0.000 2.309 209 L HA 0.335 4.688 4.340 0.021 0.000 0.282 209 L C -2.013 174.856 176.870 -0.002 0.000 1.036 209 L CA -1.349 53.488 54.840 -0.005 0.000 0.806 209 L CB 0.752 42.806 42.059 -0.008 0.000 1.220 209 L HN 0.492 nan 8.230 nan 0.000 0.429 210 P HA -0.014 nan 4.420 nan 0.000 0.252 210 P C -0.550 176.750 177.300 -0.000 0.000 1.183 210 P CA -0.141 62.962 63.100 0.006 0.000 0.973 210 P CB -0.111 31.598 31.700 0.016 0.000 0.990 211 D N 2.997 123.396 120.400 -0.002 0.000 2.385 211 D HA -0.059 4.593 4.640 0.021 0.000 0.260 211 D C 0.195 176.489 176.300 -0.010 0.000 1.326 211 D CA 0.086 54.082 54.000 -0.007 0.000 1.023 211 D CB 0.624 41.420 40.800 -0.007 0.000 1.083 211 D HN 0.423 nan 8.370 nan 0.000 0.517 212 E N 1.041 121.231 120.200 -0.017 0.000 2.490 212 E HA 0.018 4.381 4.350 0.021 0.000 0.209 212 E C 0.072 176.652 176.600 -0.033 0.000 0.971 212 E CA -0.375 56.010 56.400 -0.026 0.000 0.988 212 E CB 0.629 30.308 29.700 -0.035 0.000 1.029 212 E HN 0.463 nan 8.360 nan 0.000 0.496 213 D N 0.000 120.383 120.400 -0.028 0.000 6.856 213 D HA 0.000 4.653 4.640 0.021 0.000 0.175 213 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 213 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683