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 1ihd_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGXXXXX XXXXXXXXXX XXXNLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.852 176.870 -0.030 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 2 P HA 0.213 nan 4.420 nan 0.000 0.271 2 P C -1.284 175.979 177.300 -0.061 0.000 1.218 2 P CA -0.298 62.771 63.100 -0.052 0.000 0.780 2 P CB 0.332 31.997 31.700 -0.058 0.000 0.901 3 N N 1.611 120.266 118.700 -0.075 0.000 2.426 3 N HA 0.352 5.092 4.740 0.000 0.000 0.275 3 N C -0.645 174.791 175.510 -0.123 0.000 1.019 3 N CA -0.186 52.813 53.050 -0.084 0.000 0.941 3 N CB 0.392 38.831 38.487 -0.081 0.000 1.123 3 N HN 0.238 nan 8.380 nan 0.000 0.486 4 I N 1.520 122.024 120.570 -0.110 0.000 2.466 4 I HA 0.259 4.429 4.170 0.000 0.000 0.289 4 I C -0.002 176.049 176.117 -0.110 0.000 1.026 4 I CA -0.450 60.769 61.300 -0.136 0.000 1.078 4 I CB 1.693 39.634 38.000 -0.098 0.000 1.249 4 I HN 0.317 nan 8.210 nan 0.000 0.429 5 T N 7.041 121.501 114.554 -0.156 0.000 2.771 5 T HA 0.534 4.884 4.350 0.000 0.000 0.291 5 T C 0.340 175.077 174.700 0.062 0.000 0.954 5 T CA -0.200 61.875 62.100 -0.042 0.000 1.045 5 T CB 0.689 69.535 68.868 -0.037 0.000 0.917 5 T HN 0.246 nan 8.240 nan 0.000 0.484 6 I N 4.630 125.238 120.570 0.064 0.000 2.315 6 I HA 0.311 4.481 4.170 0.000 0.000 0.291 6 I C -0.229 175.947 176.117 0.099 0.000 1.006 6 I CA -0.573 60.775 61.300 0.080 0.000 1.265 6 I CB 0.966 38.995 38.000 0.049 0.000 1.387 6 I HN 0.350 nan 8.210 nan 0.000 0.475 7 L N 6.696 127.989 121.223 0.117 0.000 2.265 7 L HA 0.555 4.895 4.340 0.000 0.000 0.289 7 L C 0.283 177.194 176.870 0.068 0.000 1.033 7 L CA -0.472 54.423 54.840 0.092 0.000 0.814 7 L CB 1.440 43.550 42.059 0.085 0.000 1.203 7 L HN 0.623 nan 8.230 nan 0.000 0.423 8 A N 1.678 124.529 122.820 0.052 0.000 2.301 8 A HA 0.573 4.893 4.320 0.000 0.000 0.312 8 A C 0.777 178.376 177.584 0.025 0.000 1.182 8 A CA -0.231 51.829 52.037 0.039 0.000 0.826 8 A CB 0.810 19.829 19.000 0.031 0.000 1.134 8 A HN 0.812 nan 8.150 nan 0.000 0.501 9 T N -0.762 113.798 114.554 0.009 0.000 2.975 9 T HA 0.498 4.848 4.350 0.000 0.000 0.257 9 T C 0.843 175.509 174.700 -0.056 0.000 1.003 9 T CA 0.734 62.817 62.100 -0.028 0.000 0.932 9 T CB 0.184 69.013 68.868 -0.066 0.000 1.087 9 T HN 1.172 nan 8.240 nan 0.000 0.512 10 G N 0.438 109.214 108.800 -0.039 0.000 3.187 10 G HA2 0.629 4.589 3.960 0.000 0.000 0.175 10 G HA3 0.629 4.589 3.960 0.000 0.000 0.175 10 G C 0.037 174.931 174.900 -0.011 0.000 1.112 10 G CA -0.240 44.838 45.100 -0.037 0.000 0.821 10 G HN 0.433 nan 8.290 nan 0.000 0.636 11 G N -0.978 107.819 108.800 -0.004 0.000 2.651 11 G HA2 0.431 4.391 3.960 0.000 0.000 0.260 11 G HA3 0.431 4.391 3.960 0.000 0.000 0.260 11 G C 0.155 175.065 174.900 0.017 0.000 1.216 11 G CA 0.644 45.748 45.100 0.007 0.000 0.913 11 G HN 0.694 nan 8.290 nan 0.000 0.535 12 T N -0.679 113.887 114.554 0.021 0.000 2.869 12 T HA 0.237 4.587 4.350 0.000 0.000 0.295 12 T C 1.556 176.276 174.700 0.034 0.000 0.987 12 T CA -0.294 61.823 62.100 0.028 0.000 1.109 12 T CB 0.282 69.167 68.868 0.028 0.000 0.932 12 T HN 0.563 nan 8.240 nan 0.000 0.518 13 I N 2.108 122.703 120.570 0.042 0.000 3.812 13 I HA 0.601 4.772 4.170 0.000 0.000 0.320 13 I C 0.435 176.584 176.117 0.053 0.000 1.276 13 I CA -0.596 60.734 61.300 0.050 0.000 1.164 13 I CB -0.179 37.855 38.000 0.057 0.000 1.009 13 I HN 0.522 nan 8.210 nan 0.000 0.431 14 A N 0.856 123.705 122.820 0.048 0.000 2.488 14 A HA 0.802 5.122 4.320 0.000 0.000 0.298 14 A C -0.002 177.606 177.584 0.040 0.000 1.044 14 A CA 0.010 52.077 52.037 0.050 0.000 0.693 14 A CB 0.911 19.948 19.000 0.061 0.000 1.272 14 A HN 0.833 nan 8.150 nan 0.000 0.402 35 L N 0.334 121.576 121.223 0.031 0.000 2.089 35 L HA -0.184 4.156 4.340 0.000 0.000 0.213 35 L C 2.163 179.058 176.870 0.041 0.000 1.079 35 L CA 1.364 56.226 54.840 0.038 0.000 0.758 35 L CB -0.418 41.666 42.059 0.040 0.000 0.891 35 L HN 0.493 nan 8.230 nan 0.000 0.433 36 V N 0.376 120.311 119.914 0.036 0.000 2.490 36 V HA -0.286 3.834 4.120 0.000 0.000 0.250 36 V C 1.871 177.987 176.094 0.037 0.000 1.061 36 V CA 2.459 64.781 62.300 0.038 0.000 1.064 36 V CB -0.419 31.422 31.823 0.029 0.000 0.670 36 V HN 0.569 nan 8.190 nan 0.000 0.461 37 N N 0.604 119.322 118.700 0.030 0.000 2.300 37 N HA 0.076 4.816 4.740 0.000 0.000 0.179 37 N C 1.801 177.329 175.510 0.029 0.000 1.016 37 N CA 1.253 54.319 53.050 0.027 0.000 0.876 37 N CB -0.404 38.095 38.487 0.021 0.000 0.979 37 N HN 0.539 nan 8.380 nan 0.000 0.432 38 A N 0.125 122.964 122.820 0.032 0.000 1.929 38 A HA 0.093 4.413 4.320 0.000 0.000 0.216 38 A C 0.952 178.561 177.584 0.041 0.000 1.176 38 A CA 0.723 52.780 52.037 0.033 0.000 0.628 38 A CB 0.061 19.082 19.000 0.035 0.000 0.816 38 A HN 0.165 nan 8.150 nan 0.000 0.444 39 V N 0.751 120.698 119.914 0.054 0.000 2.383 39 V HA 0.371 4.491 4.120 0.000 0.000 0.264 39 V C -2.497 173.645 176.094 0.079 0.000 1.001 39 V CA -1.647 60.695 62.300 0.071 0.000 0.828 39 V CB 1.584 33.468 31.823 0.102 0.000 1.069 39 V HN 0.192 nan 8.190 nan 0.000 0.451 40 P HA -0.073 nan 4.420 nan 0.000 0.226 40 P C 1.152 178.499 177.300 0.078 0.000 1.153 40 P CA 0.950 64.084 63.100 0.056 0.000 0.777 40 P CB 0.315 32.038 31.700 0.037 0.000 0.794 41 Q N -0.625 119.235 119.800 0.099 0.000 2.364 41 Q HA -0.054 4.286 4.340 0.000 0.000 0.209 41 Q C 2.043 178.181 176.000 0.231 0.000 0.977 41 Q CA 0.871 56.764 55.803 0.150 0.000 0.885 41 Q CB -1.058 27.744 28.738 0.108 0.000 0.941 41 Q HN 0.278 nan 8.270 nan 0.000 0.464 42 L N 0.889 122.230 121.223 0.197 0.000 2.079 42 L HA -0.221 4.119 4.340 0.000 0.000 0.210 42 L C 1.764 178.677 176.870 0.071 0.000 1.081 42 L CA 1.469 56.390 54.840 0.134 0.000 0.752 42 L CB -0.539 41.573 42.059 0.088 0.000 0.896 42 L HN 0.364 nan 8.230 nan 0.000 0.433 43 K N -1.245 119.195 120.400 0.067 0.000 2.569 43 K HA -0.025 4.295 4.320 0.000 0.000 0.193 43 K C 0.356 176.981 176.600 0.041 0.000 1.026 43 K CA 0.499 56.810 56.287 0.040 0.000 1.093 43 K CB 0.015 32.534 32.500 0.031 0.000 0.849 43 K HN 0.262 nan 8.250 nan 0.000 0.509 44 D N 1.252 121.690 120.400 0.064 0.000 2.366 44 D HA 0.046 4.686 4.640 0.000 0.000 0.205 44 D C 1.755 178.077 176.300 0.038 0.000 1.022 44 D CA 0.518 54.554 54.000 0.059 0.000 0.868 44 D CB 0.403 41.256 40.800 0.089 0.000 0.953 44 D HN 0.447 nan 8.370 nan 0.000 0.514 45 I N -2.998 117.581 120.570 0.015 0.000 4.139 45 I HA 0.475 4.645 4.170 0.000 0.000 0.320 45 I C 0.472 176.562 176.117 -0.044 0.000 1.290 45 I CA -0.086 61.196 61.300 -0.031 0.000 1.253 45 I CB 0.599 38.537 38.000 -0.103 0.000 1.122 45 I HN -0.234 nan 8.210 nan 0.000 0.421 46 A N 1.318 124.118 122.820 -0.035 0.000 2.609 46 A HA 0.610 4.930 4.320 0.000 0.000 0.291 46 A C -1.422 176.147 177.584 -0.024 0.000 1.096 46 A CA -0.677 51.336 52.037 -0.039 0.000 0.684 46 A CB 1.041 20.004 19.000 -0.061 0.000 1.282 46 A HN 0.196 nan 8.150 nan 0.000 0.412 47 N N 0.737 119.420 118.700 -0.030 0.000 2.437 47 N HA 0.418 5.158 4.740 0.000 0.000 0.243 47 N C -0.879 174.615 175.510 -0.028 0.000 1.041 47 N CA 0.027 53.064 53.050 -0.023 0.000 0.940 47 N CB 1.490 39.963 38.487 -0.024 0.000 1.133 47 N HN 0.359 nan 8.380 nan 0.000 0.506 48 V N 2.523 122.428 119.914 -0.016 0.000 2.532 48 V HA 0.451 4.571 4.120 0.000 0.000 0.295 48 V C 0.197 176.287 176.094 -0.006 0.000 1.041 48 V CA -0.558 61.733 62.300 -0.014 0.000 0.926 48 V CB 1.633 33.454 31.823 -0.004 0.000 0.992 48 V HN 0.638 nan 8.190 nan 0.000 0.457 49 K N 2.618 123.015 120.400 -0.005 0.000 2.523 49 K HA 0.816 5.136 4.320 0.000 0.000 0.257 49 K C -0.677 175.934 176.600 0.019 0.000 0.932 49 K CA -0.582 55.709 56.287 0.006 0.000 0.812 49 K CB 2.331 34.832 32.500 0.000 0.000 1.326 49 K HN 0.815 nan 8.250 nan 0.000 0.433 50 G N 1.970 110.785 108.800 0.026 0.000 2.571 50 G HA2 0.596 4.556 3.960 0.000 0.000 0.304 50 G HA3 0.596 4.556 3.960 0.000 0.000 0.304 50 G C -1.547 173.376 174.900 0.038 0.000 1.314 50 G CA -0.763 44.359 45.100 0.037 0.000 0.975 50 G HN 0.650 nan 8.290 nan 0.000 0.485 51 E N 0.289 120.517 120.200 0.047 0.000 2.340 51 E HA 0.344 4.694 4.350 0.000 0.000 0.273 51 E C -1.237 175.385 176.600 0.038 0.000 0.891 51 E CA -1.006 55.419 56.400 0.041 0.000 0.757 51 E CB 2.699 32.427 29.700 0.047 0.000 1.231 51 E HN 0.334 nan 8.360 nan 0.000 0.439 52 Q N 1.795 121.612 119.800 0.028 0.000 2.377 52 Q HA 0.138 4.478 4.340 0.000 0.000 0.249 52 Q C 0.243 176.254 176.000 0.019 0.000 1.005 52 Q CA -0.183 55.633 55.803 0.022 0.000 0.912 52 Q CB 1.337 30.083 28.738 0.015 0.000 1.223 52 Q HN 0.610 nan 8.270 nan 0.000 0.459 53 V N 3.266 123.192 119.914 0.021 0.000 2.649 53 V HA 0.210 4.330 4.120 0.000 0.000 0.248 53 V C 0.468 176.566 176.094 0.008 0.000 1.054 53 V CA 1.410 63.720 62.300 0.018 0.000 1.073 53 V CB 0.079 31.915 31.823 0.022 0.000 0.699 53 V HN 0.534 nan 8.190 nan 0.000 0.463 54 V N -1.691 118.224 119.914 0.002 0.000 3.253 54 V HA 0.697 4.817 4.120 0.000 0.000 0.300 54 V C -1.406 174.678 176.094 -0.017 0.000 1.398 54 V CA -0.498 61.795 62.300 -0.010 0.000 1.067 54 V CB 1.596 33.408 31.823 -0.018 0.000 1.102 54 V HN 0.417 nan 8.190 nan 0.000 0.455 55 N N 1.085 119.771 118.700 -0.024 0.000 2.607 55 N HA 0.750 5.490 4.740 0.000 0.000 0.271 55 N C -1.056 174.433 175.510 -0.035 0.000 1.142 55 N CA -0.200 52.834 53.050 -0.026 0.000 0.810 55 N CB 0.965 39.443 38.487 -0.015 0.000 1.306 55 N HN 1.126 nan 8.380 nan 0.000 0.536 56 I N -1.210 119.330 120.570 -0.051 0.000 3.093 56 I HA 0.774 4.944 4.170 0.000 0.000 0.308 56 I C 0.302 176.381 176.117 -0.063 0.000 1.303 56 I CA -1.462 59.805 61.300 -0.054 0.000 0.975 56 I CB 1.743 39.705 38.000 -0.065 0.000 1.286 56 I HN 0.294 nan 8.210 nan 0.000 0.459 57 G N 1.031 109.801 108.800 -0.049 0.000 2.483 57 G HA2 0.332 4.293 3.960 0.000 0.000 0.248 57 G HA3 0.332 4.293 3.960 0.000 0.000 0.248 57 G C 0.877 175.743 174.900 -0.058 0.000 1.248 57 G CA 0.090 45.164 45.100 -0.043 0.000 0.838 57 G HN 0.989 nan 8.290 nan 0.000 0.566 58 S N 0.824 116.490 115.700 -0.056 0.000 2.474 58 S HA -0.165 4.306 4.470 0.000 0.000 0.235 58 S C 1.872 176.481 174.600 0.015 0.000 0.997 58 S CA 1.235 59.404 58.200 -0.051 0.000 0.949 58 S CB -0.071 63.125 63.200 -0.006 0.000 0.766 58 S HN 0.737 nan 8.310 nan 0.000 0.517 59 Q N 0.871 120.677 119.800 0.011 0.000 2.541 59 Q HA -0.042 4.298 4.340 0.000 0.000 0.215 59 Q C -0.174 175.814 176.000 -0.020 0.000 0.977 59 Q CA 1.167 56.976 55.803 0.010 0.000 0.934 59 Q CB -0.475 28.266 28.738 0.004 0.000 0.988 59 Q HN 0.455 nan 8.270 nan 0.000 0.521 60 D N 0.203 120.579 120.400 -0.039 0.000 2.440 60 D HA 0.150 4.790 4.640 0.000 0.000 0.216 60 D C -0.022 176.216 176.300 -0.102 0.000 1.150 60 D CA -0.343 53.618 54.000 -0.065 0.000 0.832 60 D CB 0.096 40.859 40.800 -0.061 0.000 0.992 60 D HN 0.171 nan 8.370 nan 0.000 0.502 61 M N 1.992 121.536 119.600 -0.093 0.000 2.247 61 M HA 0.078 4.558 4.480 0.000 0.000 0.318 61 M C 0.039 176.144 176.300 -0.325 0.000 1.054 61 M CA 0.342 55.552 55.300 -0.149 0.000 1.117 61 M CB 0.169 32.769 32.600 0.001 0.000 1.515 61 M HN 0.115 nan 8.290 nan 0.000 0.442 62 N N 0.667 119.059 118.700 -0.513 0.000 3.277 62 N HA 0.388 5.128 4.740 0.000 0.000 0.278 62 N C -0.600 174.413 175.510 -0.827 0.000 1.544 62 N CA -0.631 52.046 53.050 -0.622 0.000 0.869 62 N CB 0.196 38.480 38.487 -0.339 0.000 1.584 62 N HN 0.473 nan 8.380 nan 0.000 0.564 63 D N -0.155 119.880 120.400 -0.608 0.000 2.104 63 D HA -0.112 4.528 4.640 0.000 0.000 0.194 63 D C 0.959 177.101 176.300 -0.265 0.000 0.994 63 D CA 1.490 55.216 54.000 -0.456 0.000 0.830 63 D CB -0.555 40.091 40.800 -0.256 0.000 0.959 63 D HN 0.612 nan 8.370 nan 0.000 0.452 64 N N -0.118 118.462 118.700 -0.199 0.000 2.021 64 N HA -0.157 4.583 4.740 0.000 0.000 0.198 64 N C 1.908 177.372 175.510 -0.077 0.000 1.041 64 N CA 1.381 54.366 53.050 -0.109 0.000 0.862 64 N CB -0.065 38.364 38.487 -0.096 0.000 1.048 64 N HN -0.051 nan 8.380 nan 0.000 0.427 65 V N 0.067 119.914 119.914 -0.112 0.000 2.287 65 V HA -0.239 3.881 4.120 0.000 0.000 0.248 65 V C 1.799 177.954 176.094 0.101 0.000 1.053 65 V CA 1.475 63.761 62.300 -0.023 0.000 1.027 65 V CB -0.656 31.142 31.823 -0.041 0.000 0.646 65 V HN 0.474 nan 8.190 nan 0.000 0.447 66 W N 0.012 121.185 121.300 -0.212 0.000 2.317 66 W HA -0.149 4.511 4.660 0.000 0.000 0.318 66 W C 2.370 178.801 176.519 -0.146 0.000 1.227 66 W CA 1.070 58.203 57.345 -0.352 0.000 1.269 66 W CB -1.419 27.447 29.460 -0.990 0.000 1.155 66 W HN 0.203 nan 8.180 nan 0.000 0.484 67 L N -0.219 121.072 121.223 0.113 0.000 2.012 67 L HA -0.254 4.087 4.340 0.000 0.000 0.210 67 L C 2.728 179.668 176.870 0.118 0.000 1.073 67 L CA 2.262 57.196 54.840 0.157 0.000 0.748 67 L CB -1.570 40.548 42.059 0.097 0.000 0.891 67 L HN 0.100 nan 8.230 nan 0.000 0.431 68 T N -1.343 113.254 114.554 0.072 0.000 2.867 68 T HA -0.160 4.190 4.350 0.000 0.000 0.268 68 T C 1.902 176.631 174.700 0.049 0.000 1.057 68 T CA 0.924 63.053 62.100 0.048 0.000 1.136 68 T CB -0.265 68.619 68.868 0.026 0.000 0.874 68 T HN 0.204 nan 8.240 nan 0.000 0.466 69 L N 0.798 122.066 121.223 0.075 0.000 1.989 69 L HA -0.033 4.307 4.340 0.000 0.000 0.211 69 L C 3.371 180.249 176.870 0.013 0.000 1.071 69 L CA 1.628 56.496 54.840 0.047 0.000 0.749 69 L CB -0.929 41.183 42.059 0.087 0.000 0.890 69 L HN 0.447 nan 8.230 nan 0.000 0.431 70 A N -0.072 122.803 122.820 0.090 0.000 1.883 70 A HA -0.253 4.067 4.320 0.000 0.000 0.217 70 A C 2.274 179.853 177.584 -0.009 0.000 1.186 70 A CA 1.911 53.972 52.037 0.039 0.000 0.624 70 A CB -0.458 18.617 19.000 0.125 0.000 0.822 70 A HN 0.334 nan 8.150 nan 0.000 0.444 71 K N -0.533 119.882 120.400 0.026 0.000 2.103 71 K HA -0.197 4.123 4.320 0.000 0.000 0.207 71 K C 2.200 178.790 176.600 -0.016 0.000 1.048 71 K CA 1.758 58.050 56.287 0.008 0.000 0.930 71 K CB -0.137 32.378 32.500 0.025 0.000 0.716 71 K HN 0.531 nan 8.250 nan 0.000 0.444 72 K N 1.308 121.690 120.400 -0.030 0.000 2.001 72 K HA -0.080 4.240 4.320 0.000 0.000 0.208 72 K C 2.015 178.553 176.600 -0.102 0.000 1.048 72 K CA 1.081 57.343 56.287 -0.042 0.000 0.932 72 K CB -0.063 32.415 32.500 -0.037 0.000 0.715 72 K HN 0.001 nan 8.250 nan 0.000 0.437 73 I N 1.687 122.111 120.570 -0.242 0.000 2.151 73 I HA -0.346 3.824 4.170 0.000 0.000 0.243 73 I C 1.796 177.803 176.117 -0.184 0.000 1.080 73 I CA 1.209 62.214 61.300 -0.492 0.000 1.339 73 I CB -0.402 37.238 38.000 -0.600 0.000 1.039 73 I HN 0.300 nan 8.210 nan 0.000 0.409 74 N N 0.156 118.797 118.700 -0.099 0.000 2.223 74 N HA -0.122 4.618 4.740 0.000 0.000 0.185 74 N C 1.807 177.325 175.510 0.014 0.000 1.016 74 N CA 1.646 54.679 53.050 -0.027 0.000 0.863 74 N CB -0.484 37.985 38.487 -0.030 0.000 0.983 74 N HN 0.339 nan 8.380 nan 0.000 0.429 75 T N 0.643 115.205 114.554 0.014 0.000 2.851 75 T HA -0.017 4.333 4.350 0.000 0.000 0.262 75 T C 0.755 175.497 174.700 0.070 0.000 1.043 75 T CA 0.882 63.003 62.100 0.034 0.000 1.140 75 T CB -0.034 68.850 68.868 0.026 0.000 0.872 75 T HN 0.144 nan 8.240 nan 0.000 0.446 76 D N 0.317 120.787 120.400 0.115 0.000 2.339 76 D HA 0.127 4.767 4.640 0.000 0.000 0.217 76 D C 1.844 178.297 176.300 0.255 0.000 1.050 76 D CA -0.085 54.023 54.000 0.179 0.000 0.856 76 D CB -0.524 40.411 40.800 0.226 0.000 0.922 76 D HN 0.274 nan 8.370 nan 0.000 0.518 77 c N 0.988 119.742 118.600 0.257 0.000 2.375 77 c HA -0.221 4.349 4.570 0.000 0.000 0.274 77 c C 1.923 176.078 174.090 0.109 0.000 1.190 77 c CA 1.212 57.696 56.329 0.257 0.000 1.775 77 c CB -0.418 42.189 42.510 0.163 0.000 2.067 77 c HN 0.255 nan 8.230 nan 0.000 0.463 78 D N -0.175 120.265 120.400 0.067 0.000 2.347 78 D HA -0.013 4.627 4.640 0.000 0.000 0.213 78 D C 1.698 177.997 176.300 -0.000 0.000 0.985 78 D CA 0.707 54.722 54.000 0.024 0.000 0.879 78 D CB -0.267 40.545 40.800 0.020 0.000 0.919 78 D HN 0.750 nan 8.370 nan 0.000 0.526 79 K N -0.379 120.023 120.400 0.003 0.000 2.446 79 K HA 0.178 4.498 4.320 0.000 0.000 0.203 79 K C 0.518 177.078 176.600 -0.067 0.000 1.027 79 K CA -0.168 56.108 56.287 -0.019 0.000 1.166 79 K CB 0.845 33.348 32.500 0.005 0.000 0.869 79 K HN -0.170 nan 8.250 nan 0.000 0.504 80 T N -0.727 113.754 114.554 -0.121 0.000 2.769 80 T HA 0.122 4.472 4.350 0.000 0.000 0.306 80 T C -0.924 173.642 174.700 -0.224 0.000 1.400 80 T CA -0.668 61.306 62.100 -0.211 0.000 1.007 80 T CB 1.708 70.359 68.868 -0.362 0.000 1.392 80 T HN 0.017 nan 8.240 nan 0.000 0.500 81 D N 0.490 120.760 120.400 -0.217 0.000 2.366 81 D HA 0.318 4.959 4.640 0.000 0.000 0.205 81 D C 0.862 177.038 176.300 -0.207 0.000 1.022 81 D CA 0.651 54.550 54.000 -0.168 0.000 0.868 81 D CB 0.688 41.420 40.800 -0.114 0.000 0.953 81 D HN 0.795 nan 8.370 nan 0.000 0.514 82 G N -0.272 108.325 108.800 -0.339 0.000 2.632 82 G HA2 0.466 4.426 3.960 0.000 0.000 0.292 82 G HA3 0.466 4.426 3.960 0.000 0.000 0.292 82 G C -1.885 172.743 174.900 -0.454 0.000 1.465 82 G CA -0.796 44.126 45.100 -0.297 0.000 0.824 82 G HN -0.090 nan 8.290 nan 0.000 0.509 83 F N 0.054 119.987 119.950 -0.028 0.000 2.529 83 F HA 0.650 5.177 4.527 0.000 0.000 0.320 83 F C 0.115 175.898 175.800 -0.029 0.000 1.118 83 F CA -0.874 57.112 58.000 -0.023 0.000 0.915 83 F CB 2.752 41.741 39.000 -0.019 0.000 1.161 83 F HN 0.287 nan 8.300 nan 0.000 0.445 84 V N 4.938 124.953 119.914 0.170 0.000 2.495 84 V HA 0.486 4.606 4.120 0.000 0.000 0.298 84 V C -0.250 175.904 176.094 0.100 0.000 1.031 84 V CA -0.710 61.642 62.300 0.088 0.000 0.871 84 V CB 1.911 33.754 31.823 0.033 0.000 0.988 84 V HN 0.530 nan 8.190 nan 0.000 0.432 85 I N 3.405 124.015 120.570 0.067 0.000 2.389 85 I HA 0.317 4.487 4.170 0.000 0.000 0.288 85 I C 0.260 176.423 176.117 0.075 0.000 0.999 85 I CA -0.238 61.105 61.300 0.071 0.000 1.129 85 I CB 2.004 40.037 38.000 0.055 0.000 1.288 85 I HN 0.453 nan 8.210 nan 0.000 0.444 86 T N 5.387 119.992 114.554 0.085 0.000 2.780 86 T HA 0.279 4.629 4.350 0.000 0.000 0.294 86 T C -0.659 174.125 174.700 0.140 0.000 0.949 86 T CA 0.158 62.311 62.100 0.088 0.000 1.074 86 T CB -0.054 68.850 68.868 0.061 0.000 0.910 86 T HN 0.411 nan 8.240 nan 0.000 0.501 87 H N 1.298 120.378 119.070 0.016 0.000 3.064 87 H HA 0.426 4.982 4.556 0.000 0.000 0.352 87 H C 0.051 175.404 175.328 0.041 0.000 1.260 87 H CA -0.481 55.585 56.048 0.030 0.000 1.160 87 H CB 1.514 31.290 29.762 0.022 0.000 1.879 87 H HN 0.806 nan 8.280 nan 0.000 0.544 88 G N 0.380 109.234 108.800 0.090 0.000 2.569 88 G HA2 0.189 4.149 3.960 0.000 0.000 0.249 88 G HA3 0.189 4.149 3.960 0.000 0.000 0.249 88 G C 1.092 176.204 174.900 0.353 0.000 1.216 88 G CA 0.295 45.496 45.100 0.169 0.000 0.845 88 G HN 0.667 nan 8.290 nan 0.000 0.568 89 T N -1.314 113.408 114.554 0.279 0.000 2.985 89 T HA -0.031 4.319 4.350 0.000 0.000 0.266 89 T C 1.767 176.683 174.700 0.360 0.000 1.076 89 T CA 1.405 63.746 62.100 0.401 0.000 1.135 89 T CB -0.108 69.016 68.868 0.426 0.000 0.890 89 T HN 0.492 nan 8.240 nan 0.000 0.480 90 E N 2.119 122.458 120.200 0.232 0.000 2.048 90 E HA -0.121 4.229 4.350 0.000 0.000 0.202 90 E C 2.171 178.892 176.600 0.202 0.000 1.021 90 E CA 2.161 58.661 56.400 0.167 0.000 0.825 90 E CB -0.520 29.245 29.700 0.109 0.000 0.756 90 E HN 0.817 nan 8.360 nan 0.000 0.454 91 T N -2.332 112.383 114.554 0.269 0.000 3.134 91 T HA 0.242 4.592 4.350 0.000 0.000 0.260 91 T C 1.351 176.221 174.700 0.284 0.000 1.027 91 T CA 0.046 62.319 62.100 0.287 0.000 0.913 91 T CB -0.003 69.046 68.868 0.302 0.000 1.046 91 T HN 0.026 nan 8.240 nan 0.000 0.553 92 M N 3.013 122.753 119.600 0.234 0.000 2.089 92 M HA -0.238 4.242 4.480 0.000 0.000 0.257 92 M C 2.266 178.528 176.300 -0.064 0.000 1.071 92 M CA 2.415 57.660 55.300 -0.091 0.000 1.096 92 M CB -0.395 32.183 32.600 -0.036 0.000 1.330 92 M HN 0.483 nan 8.290 nan 0.000 0.403 93 E N -0.856 119.419 120.200 0.125 0.000 2.333 93 E HA -0.221 4.129 4.350 0.000 0.000 0.198 93 E C 1.498 178.153 176.600 0.091 0.000 1.007 93 E CA 1.483 57.947 56.400 0.107 0.000 0.845 93 E CB -0.466 29.338 29.700 0.174 0.000 0.766 93 E HN 0.738 nan 8.360 nan 0.000 0.507 94 E N 0.696 120.977 120.200 0.136 0.000 2.030 94 E HA -0.053 4.297 4.350 0.000 0.000 0.189 94 E C 2.026 178.589 176.600 -0.062 0.000 0.974 94 E CA 1.460 57.971 56.400 0.185 0.000 0.807 94 E CB 0.050 30.005 29.700 0.426 0.000 0.771 94 E HN 0.199 nan 8.360 nan 0.000 0.451 95 T N 1.204 115.724 114.554 -0.057 0.000 2.803 95 T HA -0.164 4.186 4.350 0.000 0.000 0.269 95 T C 1.922 176.440 174.700 -0.304 0.000 1.052 95 T CA 1.131 63.017 62.100 -0.356 0.000 1.136 95 T CB -0.198 68.639 68.868 -0.052 0.000 0.864 95 T HN 0.212 nan 8.240 nan 0.000 0.467 96 A N 0.574 123.277 122.820 -0.194 0.000 1.902 96 A HA -0.094 4.226 4.320 0.000 0.000 0.217 96 A C 2.114 179.658 177.584 -0.067 0.000 1.181 96 A CA 1.332 53.285 52.037 -0.140 0.000 0.623 96 A CB -0.937 17.992 19.000 -0.118 0.000 0.818 96 A HN 0.513 nan 8.150 nan 0.000 0.443 97 Y N -0.759 119.432 120.300 -0.181 0.000 2.200 97 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 97 Y C 1.977 177.733 175.900 -0.239 0.000 1.137 97 Y CA 1.062 59.062 58.100 -0.167 0.000 1.163 97 Y CB -0.876 37.518 38.460 -0.109 0.000 0.988 97 Y HN 0.365 nan 8.280 nan 0.000 0.518 98 F N 0.104 119.727 119.950 -0.545 0.000 2.095 98 F HA -0.273 4.254 4.527 0.000 0.000 0.298 98 F C 2.024 177.527 175.800 -0.496 0.000 1.104 98 F CA 1.878 59.453 58.000 -0.708 0.000 1.232 98 F CB -0.568 37.711 39.000 -1.202 0.000 0.987 98 F HN 0.016 nan 8.300 nan 0.000 0.475 99 L N -0.223 120.808 121.223 -0.320 0.000 2.093 99 L HA -0.201 4.139 4.340 0.000 0.000 0.208 99 L C 2.090 178.793 176.870 -0.278 0.000 1.085 99 L CA 1.551 56.228 54.840 -0.272 0.000 0.755 99 L CB -0.855 41.111 42.059 -0.155 0.000 0.904 99 L HN 0.116 nan 8.230 nan 0.000 0.435 100 D N 0.288 120.550 120.400 -0.229 0.000 2.221 100 D HA -0.155 4.485 4.640 0.000 0.000 0.204 100 D C 2.041 178.240 176.300 -0.168 0.000 0.982 100 D CA 1.175 55.091 54.000 -0.141 0.000 0.857 100 D CB 0.143 40.941 40.800 -0.003 0.000 0.934 100 D HN 0.260 nan 8.370 nan 0.000 0.475 101 L N -1.024 119.976 121.223 -0.371 0.000 2.590 101 L HA 0.139 4.479 4.340 0.000 0.000 0.227 101 L C 1.798 178.470 176.870 -0.331 0.000 1.099 101 L CA 0.902 55.528 54.840 -0.357 0.000 0.872 101 L CB 0.290 41.977 42.059 -0.621 0.000 1.088 101 L HN 0.072 nan 8.230 nan 0.000 0.479 102 T N -4.898 109.387 114.554 -0.449 0.000 2.959 102 T HA 0.192 4.542 4.350 0.000 0.000 0.254 102 T C 0.676 175.243 174.700 -0.221 0.000 1.003 102 T CA -0.129 61.742 62.100 -0.382 0.000 0.950 102 T CB 0.033 68.507 68.868 -0.656 0.000 1.090 102 T HN -0.136 nan 8.240 nan 0.000 0.503 103 V N 3.028 122.825 119.914 -0.195 0.000 2.655 103 V HA 0.213 4.333 4.120 0.000 0.000 0.300 103 V C 0.822 176.872 176.094 -0.073 0.000 1.044 103 V CA 0.107 62.333 62.300 -0.124 0.000 1.095 103 V CB 0.865 32.618 31.823 -0.118 0.000 0.952 103 V HN 0.354 nan 8.190 nan 0.000 0.485 104 K N 2.176 122.546 120.400 -0.050 0.000 2.438 104 K HA 0.213 4.533 4.320 0.000 0.000 0.205 104 K C 0.010 176.610 176.600 0.001 0.000 1.033 104 K CA -0.049 56.222 56.287 -0.026 0.000 1.089 104 K CB 0.570 33.052 32.500 -0.030 0.000 0.857 104 K HN 0.641 nan 8.250 nan 0.000 0.522 105 c N 3.198 121.807 118.600 0.014 0.000 2.463 105 c HA 0.137 4.707 4.570 0.000 0.000 0.380 105 c C 1.545 175.666 174.090 0.051 0.000 1.264 105 c CA -0.473 55.889 56.329 0.056 0.000 2.161 105 c CB 0.268 42.850 42.510 0.119 0.000 2.515 105 c HN 0.549 nan 8.230 nan 0.000 0.565 106 D N 3.357 123.785 120.400 0.046 0.000 2.162 106 D HA -0.048 4.592 4.640 0.000 0.000 0.203 106 D C 0.481 176.801 176.300 0.032 0.000 0.967 106 D CA 0.831 54.850 54.000 0.031 0.000 0.840 106 D CB -0.331 40.478 40.800 0.016 0.000 0.972 106 D HN 0.527 nan 8.370 nan 0.000 0.482 107 K N 1.669 122.098 120.400 0.048 0.000 2.397 107 K HA 0.151 4.471 4.320 0.000 0.000 0.265 107 K C -2.295 174.340 176.600 0.058 0.000 0.982 107 K CA -1.361 54.949 56.287 0.037 0.000 0.931 107 K CB -0.797 31.717 32.500 0.023 0.000 0.943 107 K HN 0.059 nan 8.250 nan 0.000 0.501 108 P HA 0.086 nan 4.420 nan 0.000 0.271 108 P C -0.779 176.582 177.300 0.101 0.000 1.216 108 P CA -0.191 62.926 63.100 0.028 0.000 0.771 108 P CB 0.581 32.281 31.700 -0.000 0.000 0.864 109 V N 4.908 124.863 119.914 0.070 0.000 2.376 109 V HA 0.290 4.410 4.120 0.000 0.000 0.287 109 V C -0.109 175.994 176.094 0.016 0.000 1.015 109 V CA -0.507 61.849 62.300 0.092 0.000 0.834 109 V CB 1.946 33.781 31.823 0.020 0.000 1.001 109 V HN 0.220 nan 8.190 nan 0.000 0.428 110 V N 6.078 126.009 119.914 0.027 0.000 2.540 110 V HA 0.552 4.672 4.120 0.000 0.000 0.302 110 V C -0.046 176.030 176.094 -0.030 0.000 1.035 110 V CA -0.556 61.731 62.300 -0.021 0.000 0.873 110 V CB 1.997 33.805 31.823 -0.025 0.000 0.992 110 V HN 0.791 nan 8.190 nan 0.000 0.428 111 M N 4.574 124.129 119.600 -0.076 0.000 2.404 111 M HA 0.777 5.257 4.480 0.000 0.000 0.338 111 M C -0.857 175.375 176.300 -0.113 0.000 1.150 111 M CA -0.768 54.477 55.300 -0.092 0.000 1.016 111 M CB 2.109 34.614 32.600 -0.158 0.000 1.672 111 M HN 0.477 nan 8.290 nan 0.000 0.448 112 V N 1.156 121.027 119.914 -0.071 0.000 3.120 112 V HA 0.993 5.113 4.120 0.000 0.000 0.303 112 V C -0.915 175.165 176.094 -0.023 0.000 1.238 112 V CA -0.078 62.176 62.300 -0.077 0.000 1.008 112 V CB 2.455 34.252 31.823 -0.044 0.000 1.064 112 V HN 1.013 nan 8.190 nan 0.000 0.434 113 G N 2.380 111.166 108.800 -0.023 0.000 2.782 113 G HA2 0.967 4.927 3.960 0.000 0.000 0.304 113 G HA3 0.967 4.927 3.960 0.000 0.000 0.304 113 G C -1.224 173.716 174.900 0.067 0.000 1.315 113 G CA -0.186 44.940 45.100 0.044 0.000 0.791 113 G HN 1.714 nan 8.290 nan 0.000 0.519 114 A N -0.748 122.132 122.820 0.101 0.000 2.455 114 A HA 0.627 4.947 4.320 0.000 0.000 0.300 114 A C 0.191 177.847 177.584 0.121 0.000 1.040 114 A CA -0.497 51.603 52.037 0.105 0.000 0.697 114 A CB 1.688 20.739 19.000 0.084 0.000 1.265 114 A HN 0.476 nan 8.150 nan 0.000 0.407 115 M N 0.701 120.374 119.600 0.122 0.000 2.502 115 M HA 0.170 4.650 4.480 0.000 0.000 0.243 115 M C 0.537 176.881 176.300 0.074 0.000 1.130 115 M CA 0.935 56.299 55.300 0.107 0.000 1.055 115 M CB -0.599 32.064 32.600 0.105 0.000 1.457 115 M HN 0.675 nan 8.290 nan 0.000 0.488 116 R N 1.001 121.543 120.500 0.069 0.000 2.670 116 R HA 0.428 4.768 4.340 0.000 0.000 0.289 116 R C -2.371 173.958 176.300 0.048 0.000 0.965 116 R CA -1.629 54.503 56.100 0.052 0.000 0.899 116 R CB 1.504 31.834 30.300 0.049 0.000 1.173 116 R HN -0.053 nan 8.270 nan 0.000 0.456 117 P HA -0.043 nan 4.420 nan 0.000 0.268 117 P C 0.375 177.696 177.300 0.034 0.000 1.205 117 P CA 0.038 63.159 63.100 0.034 0.000 0.771 117 P CB 0.978 32.693 31.700 0.026 0.000 0.858 118 S N 0.722 116.443 115.700 0.034 0.000 2.537 118 S HA -0.121 4.349 4.470 0.000 0.000 0.240 118 S C 1.292 175.908 174.600 0.027 0.000 0.981 118 S CA 1.453 59.673 58.200 0.034 0.000 0.948 118 S CB -1.366 61.855 63.200 0.035 0.000 0.759 118 S HN 0.653 nan 8.310 nan 0.000 0.531 119 T N -0.780 113.788 114.554 0.023 0.000 3.040 119 T HA 0.241 4.592 4.350 0.000 0.000 0.250 119 T C 0.838 175.547 174.700 0.016 0.000 1.058 119 T CA 0.135 62.246 62.100 0.017 0.000 0.988 119 T CB -0.213 68.664 68.868 0.014 0.000 0.993 119 T HN 0.503 nan 8.240 nan 0.000 0.519 120 S N 2.877 118.589 115.700 0.019 0.000 2.593 120 S HA 0.493 4.963 4.470 0.000 0.000 0.269 120 S C 0.605 175.214 174.600 0.015 0.000 1.334 120 S CA -1.092 57.118 58.200 0.016 0.000 1.015 120 S CB 0.129 63.341 63.200 0.020 0.000 0.912 120 S HN 0.565 nan 8.310 nan 0.000 0.541 121 M N 1.165 120.772 119.600 0.011 0.000 2.245 121 M HA 0.341 4.821 4.480 0.000 0.000 0.330 121 M C 0.326 176.632 176.300 0.010 0.000 1.098 121 M CA 0.101 55.406 55.300 0.007 0.000 1.172 121 M CB -0.254 32.348 32.600 0.003 0.000 1.467 121 M HN 0.777 nan 8.290 nan 0.000 0.454 122 S N -0.115 115.589 115.700 0.006 0.000 3.641 122 S HA -0.118 4.352 4.470 0.000 0.000 0.346 122 S C 0.318 174.932 174.600 0.023 0.000 1.074 122 S CA 0.551 58.756 58.200 0.008 0.000 1.026 122 S CB -1.902 61.302 63.200 0.007 0.000 0.908 122 S HN 1.119 nan 8.310 nan 0.000 0.479 123 A N 1.472 124.308 122.820 0.027 0.000 2.540 123 A HA 0.330 4.650 4.320 0.000 0.000 0.239 123 A C 1.250 178.871 177.584 0.061 0.000 1.061 123 A CA 0.409 52.471 52.037 0.042 0.000 0.758 123 A CB 0.245 19.268 19.000 0.039 0.000 0.991 123 A HN 0.569 nan 8.150 nan 0.000 0.502 124 D N 2.448 122.895 120.400 0.079 0.000 2.354 124 D HA -0.005 4.636 4.640 0.000 0.000 0.209 124 D C 1.431 177.807 176.300 0.126 0.000 1.015 124 D CA 0.928 54.995 54.000 0.111 0.000 0.867 124 D CB -0.611 40.257 40.800 0.113 0.000 0.933 124 D HN 0.551 nan 8.370 nan 0.000 0.520 125 G N 2.110 110.970 108.800 0.100 0.000 2.459 125 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 125 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 125 G C -0.547 174.422 174.900 0.115 0.000 1.183 125 G CA 0.759 45.916 45.100 0.095 0.000 0.776 125 G HN 0.326 nan 8.290 nan 0.000 0.552 126 P HA -0.141 nan 4.420 nan 0.000 0.214 126 P C 1.570 179.012 177.300 0.237 0.000 1.163 126 P CA 0.802 63.988 63.100 0.143 0.000 0.889 126 P CB -0.127 31.636 31.700 0.105 0.000 0.790 127 F N 0.045 120.026 119.950 0.053 0.000 2.259 127 F HA -0.066 4.461 4.527 0.000 0.000 0.298 127 F C 1.826 177.696 175.800 0.116 0.000 1.088 127 F CA 1.070 59.114 58.000 0.074 0.000 1.358 127 F CB -0.897 38.123 39.000 0.033 0.000 1.040 127 F HN -0.173 nan 8.300 nan 0.000 0.505 128 N N 0.551 119.334 118.700 0.138 0.000 2.084 128 N HA -0.179 4.561 4.740 0.000 0.000 0.190 128 N C 1.991 177.501 175.510 0.000 0.000 1.030 128 N CA 1.362 54.418 53.050 0.009 0.000 0.849 128 N CB -0.932 37.579 38.487 0.040 0.000 1.012 128 N HN 0.289 nan 8.380 nan 0.000 0.423 129 L N 0.400 121.661 121.223 0.064 0.000 2.042 129 L HA -0.173 4.167 4.340 0.000 0.000 0.210 129 L C 2.141 179.044 176.870 0.055 0.000 1.076 129 L CA 1.556 56.430 54.840 0.056 0.000 0.749 129 L CB -1.031 41.078 42.059 0.082 0.000 0.893 129 L HN 0.209 nan 8.230 nan 0.000 0.432 130 Y N 0.377 120.661 120.300 -0.027 0.000 2.145 130 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 130 Y C 2.338 178.162 175.900 -0.127 0.000 1.145 130 Y CA 2.307 60.385 58.100 -0.036 0.000 1.148 130 Y CB -0.442 38.050 38.460 0.053 0.000 0.981 130 Y HN 0.389 nan 8.280 nan 0.000 0.507 131 N N -0.103 118.512 118.700 -0.143 0.000 2.223 131 N HA -0.168 4.572 4.740 0.000 0.000 0.185 131 N C 1.912 177.293 175.510 -0.215 0.000 1.016 131 N CA 0.716 53.605 53.050 -0.269 0.000 0.863 131 N CB -0.258 38.012 38.487 -0.361 0.000 0.983 131 N HN 0.477 nan 8.380 nan 0.000 0.429 132 A N 0.659 123.387 122.820 -0.153 0.000 1.898 132 A HA -0.074 4.246 4.320 0.000 0.000 0.216 132 A C 2.359 179.871 177.584 -0.120 0.000 1.181 132 A CA 1.062 53.031 52.037 -0.114 0.000 0.620 132 A CB -0.660 18.296 19.000 -0.072 0.000 0.819 132 A HN 0.090 nan 8.150 nan 0.000 0.442 133 V N -0.385 119.440 119.914 -0.149 0.000 2.358 133 V HA -0.211 3.909 4.120 0.000 0.000 0.246 133 V C 2.562 178.537 176.094 -0.198 0.000 1.047 133 V CA 1.834 64.041 62.300 -0.156 0.000 1.035 133 V CB -0.750 30.978 31.823 -0.159 0.000 0.658 133 V HN 0.358 nan 8.190 nan 0.000 0.452 134 V N 0.085 119.820 119.914 -0.298 0.000 2.287 134 V HA -0.305 3.815 4.120 0.000 0.000 0.248 134 V C 2.595 178.597 176.094 -0.152 0.000 1.053 134 V CA 2.768 64.908 62.300 -0.267 0.000 1.027 134 V CB -0.999 30.630 31.823 -0.324 0.000 0.646 134 V HN 0.622 nan 8.190 nan 0.000 0.447 135 T N 0.293 114.766 114.554 -0.135 0.000 2.708 135 T HA -0.158 4.192 4.350 0.000 0.000 0.266 135 T C 2.014 176.693 174.700 -0.034 0.000 1.037 135 T CA 1.610 63.669 62.100 -0.068 0.000 1.146 135 T CB -0.444 68.383 68.868 -0.069 0.000 0.865 135 T HN 0.577 nan 8.240 nan 0.000 0.435 136 A N 1.143 123.930 122.820 -0.055 0.000 2.019 136 A HA 0.262 4.582 4.320 0.000 0.000 0.219 136 A C 2.390 179.942 177.584 -0.053 0.000 1.164 136 A CA 1.538 53.549 52.037 -0.044 0.000 0.644 136 A CB -0.685 18.286 19.000 -0.049 0.000 0.805 136 A HN 0.502 nan 8.150 nan 0.000 0.449 137 A N -0.978 121.801 122.820 -0.067 0.000 2.251 137 A HA 0.146 4.466 4.320 0.000 0.000 0.209 137 A C 0.657 178.218 177.584 -0.039 0.000 1.187 137 A CA 0.247 52.246 52.037 -0.063 0.000 0.823 137 A CB -0.148 18.805 19.000 -0.079 0.000 0.846 137 A HN 0.365 nan 8.150 nan 0.000 0.486 138 D N 0.347 120.736 120.400 -0.019 0.000 2.317 138 D HA 0.119 4.759 4.640 0.000 0.000 0.252 138 D C 0.961 177.273 176.300 0.020 0.000 1.174 138 D CA -0.059 53.950 54.000 0.015 0.000 0.866 138 D CB 1.021 41.856 40.800 0.058 0.000 1.127 138 D HN 0.230 nan 8.370 nan 0.000 0.467 139 K N 2.811 123.218 120.400 0.011 0.000 2.160 139 K HA -0.188 4.132 4.320 0.000 0.000 0.206 139 K C 1.562 178.161 176.600 -0.002 0.000 1.047 139 K CA 1.337 57.623 56.287 -0.001 0.000 0.930 139 K CB 0.065 32.564 32.500 -0.000 0.000 0.720 139 K HN 0.463 nan 8.250 nan 0.000 0.450 140 A N -0.013 122.826 122.820 0.031 0.000 2.172 140 A HA -0.053 4.267 4.320 0.000 0.000 0.216 140 A C 1.853 179.359 177.584 -0.130 0.000 1.154 140 A CA 1.429 53.467 52.037 0.002 0.000 0.701 140 A CB -0.160 18.919 19.000 0.130 0.000 0.789 140 A HN 0.257 nan 8.150 nan 0.000 0.465 141 S N -0.216 115.464 115.700 -0.034 0.000 2.522 141 S HA 0.337 4.807 4.470 0.000 0.000 0.227 141 S C 1.151 175.671 174.600 -0.134 0.000 0.986 141 S CA 0.312 58.450 58.200 -0.103 0.000 0.929 141 S CB -0.315 62.916 63.200 0.052 0.000 0.769 141 S HN 0.749 nan 8.310 nan 0.000 0.529 142 A N 2.104 124.868 122.820 -0.092 0.000 2.425 142 A HA 0.358 4.678 4.320 0.000 0.000 0.242 142 A C 0.782 178.317 177.584 -0.081 0.000 1.077 142 A CA -0.347 51.650 52.037 -0.067 0.000 0.781 142 A CB -0.068 18.907 19.000 -0.041 0.000 1.020 142 A HN 0.450 nan 8.150 nan 0.000 0.494 143 N N -0.340 118.338 118.700 -0.037 0.000 2.753 143 N HA -0.174 4.566 4.740 0.000 0.000 0.251 143 N C 0.254 175.762 175.510 -0.004 0.000 1.097 143 N CA 1.598 54.658 53.050 0.016 0.000 0.786 143 N CB -0.796 37.695 38.487 0.007 0.000 1.137 143 N HN 0.798 nan 8.380 nan 0.000 0.566 144 R N 0.688 121.104 120.500 -0.141 0.000 2.507 144 R HA 0.372 4.712 4.340 0.000 0.000 0.298 144 R C 1.243 177.261 176.300 -0.471 0.000 0.999 144 R CA 0.423 56.392 56.100 -0.219 0.000 1.082 144 R CB 0.579 30.728 30.300 -0.252 0.000 1.246 144 R HN 0.315 nan 8.270 nan 0.000 0.553 145 G N 0.843 109.221 108.800 -0.705 0.000 2.828 145 G HA2 -0.262 3.698 3.960 0.000 0.000 0.463 145 G HA3 -0.262 3.698 3.960 0.000 0.000 0.463 145 G C -0.250 174.449 174.900 -0.335 0.000 1.394 145 G CA -0.777 43.828 45.100 -0.827 0.000 0.862 145 G HN 0.024 nan 8.290 nan 0.000 0.540 146 V N 0.823 120.597 119.914 -0.233 0.000 2.655 146 V HA 0.428 4.548 4.120 0.000 0.000 0.300 146 V C 1.126 177.144 176.094 -0.126 0.000 1.044 146 V CA 0.535 62.749 62.300 -0.142 0.000 1.095 146 V CB 0.645 32.395 31.823 -0.121 0.000 0.952 146 V HN 0.663 nan 8.190 nan 0.000 0.485 147 L N 4.940 126.103 121.223 -0.100 0.000 2.323 147 L HA 0.767 5.107 4.340 0.000 0.000 0.265 147 L C -0.759 176.049 176.870 -0.104 0.000 1.012 147 L CA -0.942 53.845 54.840 -0.089 0.000 0.820 147 L CB 2.118 44.142 42.059 -0.059 0.000 1.334 147 L HN 0.270 nan 8.230 nan 0.000 0.427 148 V N 1.886 121.728 119.914 -0.119 0.000 2.525 148 V HA 0.402 4.522 4.120 0.000 0.000 0.299 148 V C -0.522 175.478 176.094 -0.158 0.000 1.034 148 V CA -0.563 61.633 62.300 -0.173 0.000 0.863 148 V CB 2.383 34.070 31.823 -0.227 0.000 0.999 148 V HN 0.420 nan 8.190 nan 0.000 0.423 149 V N 6.716 126.536 119.914 -0.156 0.000 2.357 149 V HA 0.654 4.774 4.120 0.000 0.000 0.284 149 V C -0.189 175.821 176.094 -0.139 0.000 1.018 149 V CA -0.216 62.002 62.300 -0.137 0.000 0.841 149 V CB 1.499 33.247 31.823 -0.124 0.000 0.991 149 V HN 0.755 nan 8.190 nan 0.000 0.437 150 M N 3.591 123.128 119.600 -0.105 0.000 2.465 150 M HA 0.417 4.898 4.480 0.000 0.000 0.284 150 M C 0.034 176.343 176.300 0.015 0.000 1.212 150 M CA -0.762 54.512 55.300 -0.044 0.000 0.910 150 M CB 1.483 34.066 32.600 -0.029 0.000 1.725 150 M HN 0.657 nan 8.290 nan 0.000 0.477 151 N N 2.412 121.145 118.700 0.055 0.000 2.705 151 N HA -0.191 4.549 4.740 0.000 0.000 0.255 151 N C -0.685 174.865 175.510 0.067 0.000 1.008 151 N CA 1.515 54.620 53.050 0.092 0.000 0.742 151 N CB -0.820 37.742 38.487 0.124 0.000 0.906 151 N HN 0.768 nan 8.380 nan 0.000 0.541 152 D N -2.515 117.881 120.400 -0.006 0.000 3.059 152 D HA -0.179 4.461 4.640 0.000 0.000 0.220 152 D C -0.528 175.740 176.300 -0.054 0.000 1.169 152 D CA 1.822 55.795 54.000 -0.044 0.000 0.902 152 D CB -1.675 39.159 40.800 0.057 0.000 1.116 152 D HN 0.565 nan 8.370 nan 0.000 0.417 153 T N -0.350 114.159 114.554 -0.076 0.000 2.861 153 T HA 0.580 4.930 4.350 0.000 0.000 0.287 153 T C 0.158 174.745 174.700 -0.188 0.000 1.003 153 T CA -0.662 61.342 62.100 -0.160 0.000 0.977 153 T CB 2.733 71.541 68.868 -0.101 0.000 0.996 153 T HN -0.147 nan 8.240 nan 0.000 0.448 154 V N 4.587 124.350 119.914 -0.252 0.000 2.364 154 V HA 0.475 4.595 4.120 0.000 0.000 0.272 154 V C -0.383 175.639 176.094 -0.120 0.000 1.036 154 V CA -0.624 61.583 62.300 -0.154 0.000 0.880 154 V CB 0.474 32.230 31.823 -0.111 0.000 0.991 154 V HN 0.666 nan 8.190 nan 0.000 0.460 155 L N 5.077 126.247 121.223 -0.088 0.000 2.365 155 L HA 0.551 4.891 4.340 0.000 0.000 0.273 155 L C 0.189 177.027 176.870 -0.053 0.000 1.000 155 L CA -0.683 54.120 54.840 -0.063 0.000 0.819 155 L CB 1.922 43.953 42.059 -0.048 0.000 1.284 155 L HN 0.711 nan 8.230 nan 0.000 0.418 156 D N 1.762 122.139 120.400 -0.039 0.000 2.372 156 D HA 0.014 4.654 4.640 0.000 0.000 0.243 156 D C 1.012 177.284 176.300 -0.047 0.000 1.121 156 D CA -0.164 53.805 54.000 -0.052 0.000 0.898 156 D CB 2.081 42.854 40.800 -0.044 0.000 1.202 156 D HN 0.665 nan 8.370 nan 0.000 0.428 157 G N 1.656 110.425 108.800 -0.052 0.000 2.479 157 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 157 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 157 G C 1.536 176.427 174.900 -0.015 0.000 1.115 157 G CA 0.445 45.530 45.100 -0.026 0.000 0.757 157 G HN 0.624 nan 8.290 nan 0.000 0.560 158 R N -0.162 120.310 120.500 -0.047 0.000 2.066 158 R HA 0.001 4.341 4.340 0.000 0.000 0.224 158 R C 1.819 177.994 176.300 -0.209 0.000 1.122 158 R CA 1.394 57.348 56.100 -0.245 0.000 0.974 158 R CB -0.185 30.019 30.300 -0.161 0.000 0.871 158 R HN 0.222 nan 8.270 nan 0.000 0.435 159 D N 0.039 120.396 120.400 -0.070 0.000 2.348 159 D HA -0.022 4.618 4.640 0.000 0.000 0.211 159 D C -0.021 176.284 176.300 0.008 0.000 0.998 159 D CA 0.078 54.072 54.000 -0.010 0.000 0.873 159 D CB 0.372 41.218 40.800 0.078 0.000 0.925 159 D HN -0.042 nan 8.370 nan 0.000 0.524 160 V N 0.150 120.073 119.914 0.014 0.000 2.637 160 V HA 0.382 4.502 4.120 0.000 0.000 0.296 160 V C 0.128 176.291 176.094 0.116 0.000 1.046 160 V CA 0.601 62.946 62.300 0.076 0.000 1.066 160 V CB 1.215 33.080 31.823 0.070 0.000 0.968 160 V HN 0.167 nan 8.190 nan 0.000 0.483 161 T N 5.202 119.849 114.554 0.154 0.000 2.843 161 T HA 0.370 4.720 4.350 0.000 0.000 0.302 161 T C -0.849 173.860 174.700 0.016 0.000 1.232 161 T CA -0.816 61.356 62.100 0.120 0.000 1.009 161 T CB 1.576 70.471 68.868 0.045 0.000 1.254 161 T HN 0.857 nan 8.240 nan 0.000 0.504 162 K N 1.550 121.870 120.400 -0.134 0.000 2.312 162 K HA 0.425 4.745 4.320 0.000 0.000 0.287 162 K C 0.417 176.871 176.600 -0.245 0.000 1.062 162 K CA -0.059 55.951 56.287 -0.462 0.000 0.934 162 K CB 0.604 32.861 32.500 -0.407 0.000 1.027 162 K HN 0.613 nan 8.250 nan 0.000 0.478 163 T N 2.557 116.962 114.554 -0.249 0.000 2.969 163 T HA 0.061 4.411 4.350 0.000 0.000 0.250 163 T C -0.477 174.162 174.700 -0.103 0.000 1.021 163 T CA 0.022 62.048 62.100 -0.124 0.000 1.003 163 T CB 0.016 68.831 68.868 -0.088 0.000 1.040 163 T HN 0.706 nan 8.240 nan 0.000 0.492 164 N N -0.361 118.258 118.700 -0.134 0.000 2.277 164 N HA 0.239 4.979 4.740 0.000 0.000 0.286 164 N C 0.911 176.364 175.510 -0.096 0.000 1.140 164 N CA -0.154 52.843 53.050 -0.087 0.000 0.799 164 N CB 1.718 40.169 38.487 -0.060 0.000 1.596 164 N HN -0.072 nan 8.380 nan 0.000 0.473 165 T N -2.152 112.365 114.554 -0.061 0.000 3.035 165 T HA -0.033 4.317 4.350 0.000 0.000 0.268 165 T C 1.113 175.791 174.700 -0.037 0.000 1.109 165 T CA 1.738 63.807 62.100 -0.051 0.000 1.119 165 T CB -0.420 68.428 68.868 -0.035 0.000 0.900 165 T HN 0.686 nan 8.240 nan 0.000 0.503 166 T N -3.224 111.312 114.554 -0.030 0.000 3.191 166 T HA 0.189 4.539 4.350 0.000 0.000 0.285 166 T C -0.060 174.641 174.700 0.002 0.000 0.887 166 T CA -0.380 61.715 62.100 -0.008 0.000 0.881 166 T CB -0.011 68.855 68.868 -0.002 0.000 1.217 166 T HN 0.232 nan 8.240 nan 0.000 0.591 167 D N 2.671 123.067 120.400 -0.007 0.000 2.389 167 D HA 0.149 4.789 4.640 0.000 0.000 0.247 167 D C 1.884 178.203 176.300 0.031 0.000 1.128 167 D CA 0.104 54.110 54.000 0.010 0.000 0.884 167 D CB 2.053 42.855 40.800 0.003 0.000 1.194 167 D HN 0.142 nan 8.370 nan 0.000 0.441 168 V N 2.212 122.159 119.914 0.054 0.000 2.867 168 V HA -0.048 4.072 4.120 0.000 0.000 0.260 168 V C 1.427 177.586 176.094 0.107 0.000 1.099 168 V CA 1.703 64.055 62.300 0.087 0.000 1.122 168 V CB -0.939 30.936 31.823 0.088 0.000 0.708 168 V HN 0.539 nan 8.190 nan 0.000 0.490 169 A N -0.391 122.477 122.820 0.080 0.000 2.460 169 A HA 0.233 4.553 4.320 0.000 0.000 0.258 169 A C 1.935 179.560 177.584 0.068 0.000 1.300 169 A CA 0.704 52.796 52.037 0.093 0.000 0.913 169 A CB -0.514 18.532 19.000 0.077 0.000 1.031 169 A HN 0.484 nan 8.150 nan 0.000 0.512 170 T N -0.660 113.903 114.554 0.015 0.000 2.778 170 T HA -0.091 4.259 4.350 0.000 0.000 0.269 170 T C 0.201 174.800 174.700 -0.170 0.000 1.050 170 T CA 1.094 63.122 62.100 -0.121 0.000 1.137 170 T CB -0.602 68.110 68.868 -0.259 0.000 0.860 170 T HN 0.310 nan 8.240 nan 0.000 0.468 171 F N 2.457 122.421 119.950 0.023 0.000 2.445 171 F HA 0.465 4.992 4.527 0.000 0.000 0.359 171 F C 0.690 176.497 175.800 0.011 0.000 1.101 171 F CA -0.315 57.693 58.000 0.014 0.000 1.177 171 F CB 0.803 39.807 39.000 0.006 0.000 1.110 171 F HN -0.089 nan 8.300 nan 0.000 0.522 172 K N 1.613 122.108 120.400 0.159 0.000 2.508 172 K HA 0.399 4.719 4.320 0.000 0.000 0.260 172 K C -1.136 175.514 176.600 0.083 0.000 0.949 172 K CA -1.036 55.311 56.287 0.101 0.000 0.834 172 K CB 2.169 34.706 32.500 0.062 0.000 1.365 172 K HN 0.242 nan 8.250 nan 0.000 0.437 173 S N 1.784 117.520 115.700 0.061 0.000 2.642 173 S HA 0.043 4.513 4.470 0.000 0.000 0.309 173 S C 1.414 176.039 174.600 0.041 0.000 1.125 173 S CA -0.584 57.648 58.200 0.053 0.000 1.055 173 S CB 0.116 63.347 63.200 0.051 0.000 1.157 173 S HN 0.508 nan 8.310 nan 0.000 0.513 174 V N 2.110 122.039 119.914 0.025 0.000 2.626 174 V HA -0.126 3.994 4.120 0.000 0.000 0.252 174 V C 1.185 177.252 176.094 -0.045 0.000 1.067 174 V CA 1.528 63.827 62.300 -0.002 0.000 1.081 174 V CB -0.757 31.063 31.823 -0.005 0.000 0.686 174 V HN 0.582 nan 8.190 nan 0.000 0.468 175 N N -1.167 117.491 118.700 -0.070 0.000 2.387 175 N HA 0.138 4.878 4.740 0.000 0.000 0.176 175 N C 1.244 176.510 175.510 -0.407 0.000 1.022 175 N CA 1.137 54.034 53.050 -0.256 0.000 0.883 175 N CB -0.040 38.255 38.487 -0.320 0.000 1.019 175 N HN 0.574 nan 8.380 nan 0.000 0.435 176 Y N -0.313 119.993 120.300 0.009 0.000 2.527 176 Y HA 0.422 4.972 4.550 0.000 0.000 0.247 176 Y C 0.926 176.835 175.900 0.015 0.000 1.138 176 Y CA -0.005 58.102 58.100 0.012 0.000 1.228 176 Y CB 0.892 39.355 38.460 0.007 0.000 1.252 176 Y HN 0.031 nan 8.280 nan 0.000 0.531 177 G N 1.417 110.291 108.800 0.125 0.000 2.746 177 G HA2 -0.138 3.822 3.960 0.000 0.000 0.685 177 G HA3 -0.138 3.822 3.960 0.000 0.000 0.685 177 G C -2.891 172.038 174.900 0.049 0.000 1.350 177 G CA -1.050 44.100 45.100 0.085 0.000 0.837 177 G HN -0.036 nan 8.290 nan 0.000 0.564 178 P HA 0.483 nan 4.420 nan 0.000 0.277 178 P C 0.671 177.925 177.300 -0.078 0.000 1.271 178 P CA -0.507 62.533 63.100 -0.099 0.000 0.795 178 P CB 0.837 32.362 31.700 -0.291 0.000 1.101 179 L N -0.999 120.181 121.223 -0.071 0.000 2.298 179 L HA 0.400 4.740 4.340 0.000 0.000 0.209 179 L C 1.403 178.298 176.870 0.040 0.000 1.084 179 L CA 1.194 56.061 54.840 0.044 0.000 0.816 179 L CB -1.158 40.982 42.059 0.135 0.000 0.967 179 L HN 0.680 nan 8.230 nan 0.000 0.460 180 G N -2.891 105.782 108.800 -0.212 0.000 2.523 180 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 180 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 180 G C -2.124 172.433 174.900 -0.573 0.000 1.450 180 G CA -0.429 44.461 45.100 -0.351 0.000 0.790 180 G HN -0.212 nan 8.290 nan 0.000 0.496 181 Y N -0.570 119.592 120.300 -0.230 0.000 2.446 181 Y HA 0.644 5.194 4.550 0.000 0.000 0.345 181 Y C 0.458 176.083 175.900 -0.459 0.000 0.984 181 Y CA -0.760 57.160 58.100 -0.302 0.000 1.058 181 Y CB 2.241 40.555 38.460 -0.244 0.000 1.220 181 Y HN 0.378 nan 8.280 nan 0.000 0.455 182 I N 3.745 124.113 120.570 -0.337 0.000 2.336 182 I HA 0.345 4.515 4.170 0.000 0.000 0.292 182 I C -0.940 174.936 176.117 -0.402 0.000 0.991 182 I CA -0.484 60.623 61.300 -0.323 0.000 1.227 182 I CB 0.718 38.581 38.000 -0.229 0.000 1.366 182 I HN 0.631 nan 8.210 nan 0.000 0.466 183 H N 4.839 123.937 119.070 0.047 0.000 2.689 183 H HA 0.339 4.895 4.556 0.000 0.000 0.346 183 H C -0.198 175.181 175.328 0.084 0.000 1.037 183 H CA -0.872 55.223 56.048 0.077 0.000 1.234 183 H CB 1.112 30.908 29.762 0.056 0.000 1.572 183 H HN 0.530 nan 8.280 nan 0.000 0.524 184 N N 2.736 121.580 118.700 0.240 0.000 2.716 184 N HA -0.250 4.490 4.740 0.000 0.000 0.250 184 N C 0.846 176.456 175.510 0.167 0.000 1.033 184 N CA 0.966 54.135 53.050 0.199 0.000 0.727 184 N CB -0.588 37.989 38.487 0.149 0.000 0.950 184 N HN 1.226 nan 8.380 nan 0.000 0.541 185 G N -0.924 107.968 108.800 0.153 0.000 2.162 185 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 185 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 185 G C -0.080 174.834 174.900 0.024 0.000 0.976 185 G CA 0.889 46.041 45.100 0.087 0.000 0.655 185 G HN 0.418 nan 8.290 nan 0.000 0.533 186 K N 0.076 120.495 120.400 0.031 0.000 2.207 186 K HA 0.712 5.032 4.320 0.000 0.000 0.255 186 K C -0.023 176.549 176.600 -0.047 0.000 0.941 186 K CA -0.777 55.515 56.287 0.009 0.000 0.825 186 K CB 2.233 34.761 32.500 0.047 0.000 1.119 186 K HN 0.251 nan 8.250 nan 0.000 0.430 187 I N 1.117 121.625 120.570 -0.103 0.000 2.404 187 I HA 0.116 4.286 4.170 0.000 0.000 0.293 187 I C -0.317 175.676 176.117 -0.206 0.000 0.992 187 I CA -0.762 60.385 61.300 -0.255 0.000 1.149 187 I CB 1.665 39.378 38.000 -0.479 0.000 1.315 187 I HN 0.443 nan 8.210 nan 0.000 0.446 188 D N 5.870 126.172 120.400 -0.164 0.000 2.467 188 D HA 0.212 4.852 4.640 0.000 0.000 0.220 188 D C -1.041 175.213 176.300 -0.077 0.000 1.103 188 D CA -0.213 53.767 54.000 -0.033 0.000 0.886 188 D CB 0.269 41.122 40.800 0.089 0.000 1.025 188 D HN 0.131 nan 8.370 nan 0.000 0.514 189 Y N 1.824 122.140 120.300 0.027 0.000 2.335 189 Y HA 0.243 4.793 4.550 0.000 0.000 0.331 189 Y C 1.444 177.359 175.900 0.024 0.000 1.094 189 Y CA 0.145 58.249 58.100 0.006 0.000 1.253 189 Y CB 1.466 39.921 38.460 -0.009 0.000 1.203 189 Y HN 0.398 nan 8.280 nan 0.000 0.508 190 Q N 2.399 122.319 119.800 0.200 0.000 2.081 190 Q HA 0.265 4.605 4.340 0.000 0.000 0.220 190 Q C -0.282 175.779 176.000 0.103 0.000 0.775 190 Q CA -0.035 55.847 55.803 0.132 0.000 0.983 190 Q CB 1.169 29.980 28.738 0.121 0.000 1.188 190 Q HN 0.515 nan 8.270 nan 0.000 0.458 191 R N -0.320 120.245 120.500 0.110 0.000 2.710 191 R HA 0.562 4.902 4.340 0.000 0.000 0.270 191 R C -1.067 175.249 176.300 0.028 0.000 1.021 191 R CA -0.368 55.768 56.100 0.061 0.000 0.889 191 R CB 1.835 32.170 30.300 0.058 0.000 1.243 191 R HN -0.080 nan 8.270 nan 0.000 0.464 192 T N 1.519 116.069 114.554 -0.007 0.000 2.956 192 T HA 0.554 4.904 4.350 0.000 0.000 0.312 192 T C -2.640 172.047 174.700 -0.022 0.000 1.151 192 T CA -1.388 60.691 62.100 -0.035 0.000 1.024 192 T CB 1.437 70.270 68.868 -0.059 0.000 1.140 192 T HN 0.266 nan 8.240 nan 0.000 0.473 193 P HA 0.382 nan 4.420 nan 0.000 0.268 193 P C -0.007 177.298 177.300 0.009 0.000 1.205 193 P CA -0.312 62.787 63.100 -0.002 0.000 0.771 193 P CB 0.680 32.404 31.700 0.039 0.000 0.858 194 A N 3.020 125.808 122.820 -0.054 0.000 2.014 194 A HA 0.062 4.382 4.320 0.000 0.000 0.210 194 A C 1.049 178.592 177.584 -0.069 0.000 1.188 194 A CA 0.311 52.305 52.037 -0.070 0.000 0.731 194 A CB -0.079 18.855 19.000 -0.110 0.000 0.858 194 A HN 0.361 nan 8.150 nan 0.000 0.464 195 R N 1.730 122.198 120.500 -0.054 0.000 2.643 195 R HA 0.169 4.509 4.340 0.000 0.000 0.270 195 R C -0.422 175.876 176.300 -0.002 0.000 1.061 195 R CA 0.167 56.242 56.100 -0.041 0.000 1.107 195 R CB 0.238 30.544 30.300 0.009 0.000 0.999 195 R HN 0.408 nan 8.270 nan 0.000 0.460 196 K N 2.811 123.184 120.400 -0.046 0.000 2.326 196 K HA 0.115 4.435 4.320 0.000 0.000 0.275 196 K C 0.087 176.755 176.600 0.114 0.000 1.018 196 K CA -0.115 56.136 56.287 -0.061 0.000 0.962 196 K CB 0.517 32.997 32.500 -0.034 0.000 0.953 196 K HN 0.693 nan 8.250 nan 0.000 0.475 197 H N -1.532 117.598 119.070 0.100 0.000 2.943 197 H HA 0.307 4.864 4.556 0.000 0.000 0.323 197 H C 0.565 175.893 175.328 -0.001 0.000 1.296 197 H CA -0.238 55.845 56.048 0.058 0.000 1.155 197 H CB 0.199 29.979 29.762 0.030 0.000 1.882 197 H HN 0.729 nan 8.280 nan 0.000 0.553 198 T N -1.376 113.302 114.554 0.206 0.000 8.188 198 T HA -0.382 3.968 4.350 0.000 0.000 0.253 198 T C 1.685 176.397 174.700 0.019 0.000 1.618 198 T CA 3.070 65.226 62.100 0.094 0.000 1.500 198 T CB -2.228 66.736 68.868 0.160 0.000 1.763 198 T HN 1.401 nan 8.240 nan 0.000 0.450 199 S N 1.371 117.084 115.700 0.022 0.000 2.603 199 S HA 0.096 4.566 4.470 0.000 0.000 0.229 199 S C 0.953 175.521 174.600 -0.054 0.000 0.972 199 S CA 0.935 59.120 58.200 -0.024 0.000 0.935 199 S CB -0.149 63.043 63.200 -0.014 0.000 0.769 199 S HN 0.684 nan 8.310 nan 0.000 0.536 200 D N 1.813 122.172 120.400 -0.069 0.000 2.398 200 D HA 0.113 4.753 4.640 0.000 0.000 0.210 200 D C 0.809 177.087 176.300 -0.036 0.000 1.094 200 D CA 0.355 54.313 54.000 -0.069 0.000 0.839 200 D CB 0.782 41.515 40.800 -0.111 0.000 0.963 200 D HN 0.614 nan 8.370 nan 0.000 0.506 201 T N -1.114 113.382 114.554 -0.096 0.000 2.934 201 T HA 0.401 4.751 4.350 0.000 0.000 0.283 201 T C -2.141 172.321 174.700 -0.397 0.000 1.005 201 T CA -1.568 60.357 62.100 -0.291 0.000 1.041 201 T CB 2.605 71.291 68.868 -0.303 0.000 1.042 201 T HN -0.280 nan 8.240 nan 0.000 0.505 202 P HA 0.258 nan 4.420 nan 0.000 0.255 202 P C -0.515 176.453 177.300 -0.552 0.000 1.248 202 P CA -0.267 62.501 63.100 -0.553 0.000 0.807 202 P CB -0.241 31.128 31.700 -0.553 0.000 1.150 203 F N 1.229 121.034 119.950 -0.243 0.000 2.438 203 F HA 0.428 4.955 4.527 0.000 0.000 0.356 203 F C 0.805 176.495 175.800 -0.184 0.000 1.099 203 F CA -0.678 57.189 58.000 -0.222 0.000 1.185 203 F CB 0.318 39.133 39.000 -0.308 0.000 1.115 203 F HN -0.202 nan 8.300 nan 0.000 0.526 204 D N 2.265 122.683 120.400 0.030 0.000 2.696 204 D HA 0.376 5.016 4.640 0.000 0.000 0.251 204 D C -0.021 176.287 176.300 0.013 0.000 1.188 204 D CA -0.565 53.430 54.000 -0.009 0.000 0.876 204 D CB 1.915 42.700 40.800 -0.024 0.000 1.334 204 D HN 0.294 nan 8.370 nan 0.000 0.540 205 V N 1.598 121.517 119.914 0.008 0.000 3.528 205 V HA 0.166 4.286 4.120 0.000 0.000 0.294 205 V C 1.653 177.774 176.094 0.045 0.000 1.404 205 V CA 0.657 62.985 62.300 0.048 0.000 1.065 205 V CB -0.283 31.602 31.823 0.103 0.000 0.904 205 V HN 0.501 nan 8.190 nan 0.000 0.435 206 S N 0.704 116.417 115.700 0.022 0.000 2.440 206 S HA -0.112 4.358 4.470 0.000 0.000 0.238 206 S C 1.452 176.064 174.600 0.020 0.000 1.010 206 S CA 1.286 59.498 58.200 0.019 0.000 0.972 206 S CB -0.468 62.735 63.200 0.005 0.000 0.774 206 S HN 0.681 nan 8.310 nan 0.000 0.501 207 K N 0.228 120.640 120.400 0.021 0.000 2.537 207 K HA 0.359 4.679 4.320 0.000 0.000 0.206 207 K C -1.018 175.595 176.600 0.023 0.000 1.041 207 K CA -0.286 56.012 56.287 0.018 0.000 1.090 207 K CB 0.405 32.912 32.500 0.012 0.000 0.833 207 K HN 0.285 nan 8.250 nan 0.000 0.493 208 L N 0.818 122.061 121.223 0.034 0.000 2.334 208 L HA 0.288 4.628 4.340 0.000 0.000 0.275 208 L C 0.677 177.567 176.870 0.034 0.000 1.036 208 L CA -0.019 54.843 54.840 0.037 0.000 0.807 208 L CB 1.421 43.514 42.059 0.057 0.000 1.231 208 L HN -0.035 nan 8.230 nan 0.000 0.438 209 N N 1.191 119.903 118.700 0.021 0.000 2.177 209 N HA 0.145 4.885 4.740 0.000 0.000 0.218 209 N C -1.063 174.447 175.510 0.000 0.000 1.182 209 N CA -0.024 53.033 53.050 0.011 0.000 0.882 209 N CB 0.640 39.129 38.487 0.003 0.000 1.052 209 N HN 0.733 nan 8.380 nan 0.000 0.519 210 E N -0.783 119.421 120.200 0.006 0.000 2.401 210 E HA 0.251 4.601 4.350 0.000 0.000 0.283 210 E C -1.622 174.981 176.600 0.005 0.000 1.053 210 E CA -0.821 55.572 56.400 -0.011 0.000 0.842 210 E CB 0.729 30.412 29.700 -0.028 0.000 1.222 210 E HN -0.293 nan 8.360 nan 0.000 0.429 211 L N 1.468 122.688 121.223 -0.004 0.000 2.352 211 L HA 0.596 4.936 4.340 0.000 0.000 0.269 211 L C -2.105 174.751 176.870 -0.023 0.000 1.034 211 L CA -2.412 52.439 54.840 0.018 0.000 0.806 211 L CB -0.038 42.056 42.059 0.058 0.000 1.244 211 L HN 0.591 nan 8.230 nan 0.000 0.447 212 P HA 0.069 nan 4.420 nan 0.000 0.269 212 P C -0.907 176.332 177.300 -0.102 0.000 1.211 212 P CA -0.061 63.010 63.100 -0.049 0.000 0.781 212 P CB 0.295 31.990 31.700 -0.008 0.000 0.877 213 K N 0.874 121.143 120.400 -0.218 0.000 2.227 213 K HA 0.461 4.781 4.320 0.000 0.000 0.280 213 K C -0.903 175.551 176.600 -0.244 0.000 1.041 213 K CA -0.606 55.427 56.287 -0.424 0.000 0.905 213 K CB 0.885 32.788 32.500 -0.994 0.000 1.068 213 K HN 0.132 nan 8.250 nan 0.000 0.470 214 V N 2.181 122.103 119.914 0.014 0.000 2.524 214 V HA 0.417 4.537 4.120 0.000 0.000 0.297 214 V C 0.142 176.430 176.094 0.324 0.000 1.035 214 V CA -0.867 61.565 62.300 0.220 0.000 0.867 214 V CB 1.875 33.784 31.823 0.143 0.000 1.004 214 V HN 0.969 nan 8.190 nan 0.000 0.426 215 G N 4.149 113.161 108.800 0.353 0.000 2.489 215 G HA2 0.840 4.800 3.960 0.000 0.000 0.327 215 G HA3 0.840 4.800 3.960 0.000 0.000 0.327 215 G C -1.060 173.878 174.900 0.063 0.000 1.189 215 G CA -0.699 44.486 45.100 0.141 0.000 0.962 215 G HN 0.578 nan 8.290 nan 0.000 0.486 216 I N 0.575 121.168 120.570 0.039 0.000 2.465 216 I HA 0.405 4.575 4.170 0.000 0.000 0.291 216 I C -0.156 175.986 176.117 0.042 0.000 1.014 216 I CA -1.081 60.249 61.300 0.049 0.000 1.093 216 I CB 2.099 40.148 38.000 0.081 0.000 1.267 216 I HN 0.356 nan 8.210 nan 0.000 0.431 217 V N 2.987 122.927 119.914 0.043 0.000 2.715 217 V HA 0.512 4.632 4.120 0.000 0.000 0.310 217 V C -1.147 175.037 176.094 0.150 0.000 1.054 217 V CA -0.799 61.546 62.300 0.075 0.000 0.928 217 V CB 1.808 33.643 31.823 0.021 0.000 1.007 217 V HN 0.575 nan 8.190 nan 0.000 0.437 218 Y N 2.798 123.136 120.300 0.063 0.000 2.352 218 Y HA 0.551 5.101 4.550 0.000 0.000 0.326 218 Y C 0.381 176.392 175.900 0.184 0.000 1.166 218 Y CA -0.543 57.628 58.100 0.118 0.000 1.182 218 Y CB 1.683 40.217 38.460 0.123 0.000 1.216 218 Y HN 0.789 nan 8.280 nan 0.000 0.474 219 N N 4.422 123.048 118.700 -0.122 0.000 2.321 219 N HA 0.337 5.077 4.740 0.000 0.000 0.299 219 N C -1.682 173.833 175.510 0.008 0.000 1.048 219 N CA -0.273 52.720 53.050 -0.096 0.000 0.836 219 N CB 2.260 40.670 38.487 -0.128 0.000 1.269 219 N HN 0.639 nan 8.380 nan 0.000 0.486 220 Y N -1.419 118.822 120.300 -0.099 0.000 2.764 220 Y HA 0.663 5.213 4.550 0.000 0.000 0.331 220 Y C -0.672 175.163 175.900 -0.108 0.000 1.280 220 Y CA -1.547 56.513 58.100 -0.066 0.000 1.065 220 Y CB 0.083 38.551 38.460 0.013 0.000 1.319 220 Y HN 0.433 nan 8.280 nan 0.000 0.453 221 A N 1.075 123.931 122.820 0.060 0.000 2.498 221 A HA 0.256 4.576 4.320 0.000 0.000 0.239 221 A C 0.640 178.051 177.584 -0.289 0.000 1.068 221 A CA 0.644 52.649 52.037 -0.054 0.000 0.766 221 A CB -0.940 18.094 19.000 0.057 0.000 1.003 221 A HN 1.123 nan 8.150 nan 0.000 0.497 222 N N -1.234 117.153 118.700 -0.522 0.000 2.693 222 N HA -0.182 4.558 4.740 0.000 0.000 0.249 222 N C 0.240 175.223 175.510 -0.880 0.000 1.119 222 N CA 0.550 53.231 53.050 -0.615 0.000 0.717 222 N CB -1.136 37.260 38.487 -0.152 0.000 1.071 222 N HN 1.274 nan 8.380 nan 0.000 0.555 223 A N -0.159 121.756 122.820 -1.507 0.000 2.531 223 A HA 0.346 4.666 4.320 0.000 0.000 0.236 223 A C 0.713 177.923 177.584 -0.623 0.000 1.062 223 A CA 0.651 51.875 52.037 -1.356 0.000 0.760 223 A CB 0.537 18.660 19.000 -1.461 0.000 0.995 223 A HN 0.389 nan 8.150 nan 0.000 0.501 224 S N -0.268 115.278 115.700 -0.256 0.000 2.584 224 S HA 0.311 4.781 4.470 0.000 0.000 0.273 224 S C 0.856 175.439 174.600 -0.030 0.000 1.311 224 S CA -0.020 58.137 58.200 -0.073 0.000 1.034 224 S CB 0.537 63.742 63.200 0.010 0.000 0.939 224 S HN 0.750 nan 8.310 nan 0.000 0.513 225 D N 3.849 124.259 120.400 0.016 0.000 2.349 225 D HA -0.006 4.635 4.640 0.000 0.000 0.215 225 D C 1.667 177.977 176.300 0.015 0.000 1.016 225 D CA 0.326 54.343 54.000 0.027 0.000 0.870 225 D CB -0.282 40.547 40.800 0.049 0.000 0.917 225 D HN 0.499 nan 8.370 nan 0.000 0.524 226 L N 0.220 121.452 121.223 0.014 0.000 1.989 226 L HA -0.094 4.246 4.340 0.000 0.000 0.211 226 L C -0.252 176.615 176.870 -0.005 0.000 1.071 226 L CA 1.583 56.426 54.840 0.007 0.000 0.749 226 L CB -1.765 40.300 42.059 0.009 0.000 0.890 226 L HN 0.077 nan 8.230 nan 0.000 0.431 227 P HA -0.219 nan 4.420 nan 0.000 0.215 227 P C 1.494 178.768 177.300 -0.043 0.000 1.157 227 P CA 1.995 65.085 63.100 -0.017 0.000 0.874 227 P CB -0.035 31.674 31.700 0.016 0.000 0.790 228 A N 0.030 122.833 122.820 -0.028 0.000 1.858 228 A HA -0.225 4.095 4.320 0.000 0.000 0.216 228 A C 2.090 179.649 177.584 -0.043 0.000 1.190 228 A CA 1.840 53.851 52.037 -0.043 0.000 0.617 228 A CB -1.138 17.845 19.000 -0.027 0.000 0.827 228 A HN 0.137 nan 8.150 nan 0.000 0.443 229 K N -0.216 120.171 120.400 -0.020 0.000 2.211 229 K HA -0.074 4.246 4.320 0.000 0.000 0.204 229 K C 2.168 178.753 176.600 -0.025 0.000 1.047 229 K CA 0.957 57.237 56.287 -0.011 0.000 0.935 229 K CB -0.304 32.197 32.500 0.003 0.000 0.728 229 K HN 0.472 nan 8.250 nan 0.000 0.452 230 A N 1.295 124.088 122.820 -0.045 0.000 1.930 230 A HA -0.098 4.222 4.320 0.000 0.000 0.217 230 A C 2.075 179.601 177.584 -0.098 0.000 1.175 230 A CA 1.120 53.121 52.037 -0.059 0.000 0.627 230 A CB -0.415 18.544 19.000 -0.068 0.000 0.815 230 A HN 0.144 nan 8.150 nan 0.000 0.443 231 L N -0.854 120.268 121.223 -0.168 0.000 2.131 231 L HA -0.081 4.259 4.340 0.000 0.000 0.206 231 L C 2.426 179.254 176.870 -0.070 0.000 1.087 231 L CA 0.578 55.237 54.840 -0.301 0.000 0.767 231 L CB -0.384 41.394 42.059 -0.469 0.000 0.917 231 L HN 0.208 nan 8.230 nan 0.000 0.441 232 V N -0.230 119.671 119.914 -0.022 0.000 2.427 232 V HA -0.262 3.858 4.120 0.000 0.000 0.248 232 V C 1.925 178.050 176.094 0.051 0.000 1.051 232 V CA 1.724 64.047 62.300 0.038 0.000 1.048 232 V CB -0.436 31.405 31.823 0.030 0.000 0.666 232 V HN 0.426 nan 8.190 nan 0.000 0.456 233 D N 0.356 120.774 120.400 0.030 0.000 2.224 233 D HA -0.003 4.637 4.640 0.000 0.000 0.205 233 D C 1.902 178.235 176.300 0.056 0.000 0.965 233 D CA 1.315 55.337 54.000 0.036 0.000 0.852 233 D CB -0.019 40.793 40.800 0.020 0.000 0.947 233 D HN 0.467 nan 8.370 nan 0.000 0.494 234 A N -0.104 122.763 122.820 0.079 0.000 2.278 234 A HA 0.434 4.754 4.320 0.000 0.000 0.212 234 A C 1.464 179.157 177.584 0.181 0.000 1.213 234 A CA 0.664 52.779 52.037 0.131 0.000 0.840 234 A CB -0.274 18.826 19.000 0.168 0.000 0.866 234 A HN 0.165 nan 8.150 nan 0.000 0.489 235 G N -1.131 107.762 108.800 0.156 0.000 2.298 235 G HA2 -0.282 3.678 3.960 0.000 0.000 0.287 235 G HA3 -0.282 3.678 3.960 0.000 0.000 0.287 235 G C -0.218 174.784 174.900 0.169 0.000 1.075 235 G CA 0.034 45.213 45.100 0.132 0.000 0.960 235 G HN 0.362 nan 8.290 nan 0.000 0.502 236 Y N 0.594 120.903 120.300 0.015 0.000 2.425 236 Y HA 0.186 4.736 4.550 0.000 0.000 0.331 236 Y C 1.794 177.707 175.900 0.022 0.000 1.157 236 Y CA -0.183 57.927 58.100 0.015 0.000 1.372 236 Y CB 0.671 39.138 38.460 0.012 0.000 1.253 236 Y HN 0.289 nan 8.280 nan 0.000 0.536 237 D N 1.781 122.200 120.400 0.032 0.000 2.178 237 D HA -0.000 4.640 4.640 0.000 0.000 0.202 237 D C 0.705 177.057 176.300 0.086 0.000 0.974 237 D CA 1.291 55.317 54.000 0.043 0.000 0.841 237 D CB 0.351 41.150 40.800 -0.003 0.000 0.953 237 D HN 0.664 nan 8.370 nan 0.000 0.478 238 G N -0.128 108.747 108.800 0.125 0.000 2.718 238 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 238 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 238 G C -1.262 173.722 174.900 0.140 0.000 1.421 238 G CA -0.558 44.611 45.100 0.115 0.000 0.902 238 G HN -0.085 nan 8.290 nan 0.000 0.501 239 I N 0.943 121.553 120.570 0.066 0.000 2.509 239 I HA 0.457 4.627 4.170 0.000 0.000 0.293 239 I C -0.448 175.661 176.117 -0.014 0.000 1.020 239 I CA -1.027 60.291 61.300 0.029 0.000 1.088 239 I CB 1.776 39.759 38.000 -0.028 0.000 1.267 239 I HN 0.114 nan 8.210 nan 0.000 0.430 240 V N 4.066 123.984 119.914 0.006 0.000 2.398 240 V HA 0.280 4.400 4.120 0.000 0.000 0.286 240 V C 0.361 176.431 176.094 -0.041 0.000 1.026 240 V CA -0.456 61.836 62.300 -0.013 0.000 0.868 240 V CB 1.807 33.663 31.823 0.057 0.000 0.982 240 V HN 0.855 nan 8.190 nan 0.000 0.443 241 S N 4.615 120.253 115.700 -0.104 0.000 2.438 241 S HA 0.640 5.110 4.470 0.000 0.000 0.293 241 S C 0.170 174.724 174.600 -0.078 0.000 1.141 241 S CA -0.362 57.771 58.200 -0.112 0.000 1.080 241 S CB 0.925 63.997 63.200 -0.212 0.000 0.978 241 S HN 1.066 nan 8.310 nan 0.000 0.479 242 A N 4.934 127.730 122.820 -0.041 0.000 2.539 242 A HA 0.611 4.931 4.320 0.000 0.000 0.306 242 A C 0.847 178.333 177.584 -0.164 0.000 1.392 242 A CA -0.219 51.780 52.037 -0.063 0.000 1.060 242 A CB -0.655 18.350 19.000 0.008 0.000 1.134 242 A HN 1.005 nan 8.150 nan 0.000 0.542 243 G N 0.552 109.272 108.800 -0.133 0.000 2.535 243 G HA2 0.542 4.502 3.960 0.000 0.000 0.303 243 G HA3 0.542 4.502 3.960 0.000 0.000 0.303 243 G C 0.088 174.911 174.900 -0.129 0.000 1.237 243 G CA 0.086 45.107 45.100 -0.131 0.000 0.986 243 G HN 1.466 nan 8.290 nan 0.000 0.494 244 V N -1.452 118.411 119.914 -0.085 0.000 2.532 244 V HA 0.836 4.956 4.120 0.000 0.000 0.295 244 V C 1.095 177.174 176.094 -0.025 0.000 1.041 244 V CA 0.339 62.604 62.300 -0.059 0.000 0.926 244 V CB 0.333 32.138 31.823 -0.030 0.000 0.992 244 V HN 2.287 nan 8.190 nan 0.000 0.457 245 G N 3.505 112.294 108.800 -0.017 0.000 2.566 245 G HA2 -0.355 3.605 3.960 0.000 0.000 0.280 245 G HA3 -0.355 3.605 3.960 0.000 0.000 0.280 245 G C 0.308 175.205 174.900 -0.004 0.000 1.225 245 G CA 0.600 45.698 45.100 -0.003 0.000 0.966 245 G HN 1.541 nan 8.290 nan 0.000 0.560 246 N N 2.636 121.340 118.700 0.006 0.000 3.103 246 N HA 0.433 5.174 4.740 0.000 0.000 0.305 246 N C 1.383 176.898 175.510 0.008 0.000 1.232 246 N CA 1.486 54.542 53.050 0.010 0.000 1.190 246 N CB -0.951 37.547 38.487 0.019 0.000 1.461 246 N HN 2.102 nan 8.380 nan 0.000 0.538 247 G N 1.216 110.010 108.800 -0.010 0.000 2.179 247 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 247 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 247 G C 0.263 175.145 174.900 -0.030 0.000 1.010 247 G CA 0.010 45.092 45.100 -0.029 0.000 0.736 247 G HN 0.629 nan 8.290 nan 0.000 0.513 248 N N -0.697 117.998 118.700 -0.007 0.000 2.408 248 N HA 0.722 5.462 4.740 0.000 0.000 0.260 248 N C 0.162 175.670 175.510 -0.002 0.000 1.242 248 N CA -0.072 52.991 53.050 0.021 0.000 0.959 248 N CB 0.730 39.249 38.487 0.055 0.000 1.201 248 N HN 0.234 nan 8.380 nan 0.000 0.511 249 L N 1.105 122.358 121.223 0.049 0.000 2.371 249 L HA 0.362 4.702 4.340 0.000 0.000 0.262 249 L C -0.621 176.333 176.870 0.139 0.000 1.006 249 L CA -0.877 53.988 54.840 0.042 0.000 0.818 249 L CB 1.113 43.128 42.059 -0.073 0.000 1.354 249 L HN 0.413 nan 8.230 nan 0.000 0.415 250 Y N 1.325 121.614 120.300 -0.018 0.000 2.425 250 Y HA 0.041 4.591 4.550 0.000 0.000 0.331 250 Y C 1.515 177.436 175.900 0.036 0.000 1.157 250 Y CA 0.124 58.208 58.100 -0.027 0.000 1.372 250 Y CB 0.755 39.137 38.460 -0.129 0.000 1.253 250 Y HN 0.628 nan 8.280 nan 0.000 0.536 251 K N 1.805 121.799 120.400 -0.678 0.000 2.037 251 K HA -0.361 3.959 4.320 0.000 0.000 0.229 251 K C 2.142 178.626 176.600 -0.193 0.000 1.040 251 K CA 2.972 58.955 56.287 -0.506 0.000 0.981 251 K CB -0.463 31.583 32.500 -0.756 0.000 0.749 251 K HN 0.823 nan 8.250 nan 0.000 0.451 252 S N -0.403 115.228 115.700 -0.115 0.000 2.356 252 S HA -0.120 4.350 4.470 0.000 0.000 0.223 252 S C 1.930 176.606 174.600 0.127 0.000 1.032 252 S CA 1.396 59.656 58.200 0.101 0.000 1.005 252 S CB -0.136 63.203 63.200 0.232 0.000 0.867 252 S HN 0.185 nan 8.310 nan 0.000 0.449 253 V N 1.221 121.238 119.914 0.171 0.000 2.407 253 V HA -0.154 3.966 4.120 0.000 0.000 0.248 253 V C 1.885 178.026 176.094 0.079 0.000 1.055 253 V CA 1.591 63.943 62.300 0.087 0.000 1.049 253 V CB -0.703 31.148 31.823 0.047 0.000 0.662 253 V HN 0.414 nan 8.190 nan 0.000 0.455 254 F N 1.702 121.628 119.950 -0.040 0.000 2.046 254 F HA -0.188 4.339 4.527 0.000 0.000 0.297 254 F C 2.242 178.015 175.800 -0.045 0.000 1.123 254 F CA 2.101 60.068 58.000 -0.056 0.000 1.199 254 F CB -0.674 38.266 39.000 -0.100 0.000 0.972 254 F HN 0.238 nan 8.300 nan 0.000 0.474 255 D N -0.685 119.884 120.400 0.281 0.000 2.133 255 D HA -0.182 4.458 4.640 0.000 0.000 0.195 255 D C 2.316 178.694 176.300 0.130 0.000 0.997 255 D CA 2.082 56.174 54.000 0.152 0.000 0.840 255 D CB -0.873 39.959 40.800 0.052 0.000 0.947 255 D HN 0.275 nan 8.370 nan 0.000 0.452 256 T N 0.579 115.192 114.554 0.099 0.000 2.737 256 T HA -0.039 4.311 4.350 0.000 0.000 0.265 256 T C 2.142 176.883 174.700 0.068 0.000 1.038 256 T CA 0.556 62.696 62.100 0.068 0.000 1.144 256 T CB -0.214 68.680 68.868 0.043 0.000 0.866 256 T HN 0.110 nan 8.240 nan 0.000 0.434 257 L N 0.663 121.914 121.223 0.046 0.000 2.056 257 L HA -0.023 4.317 4.340 0.000 0.000 0.207 257 L C 3.072 180.063 176.870 0.202 0.000 1.078 257 L CA 1.087 55.939 54.840 0.020 0.000 0.749 257 L CB -0.728 41.212 42.059 -0.199 0.000 0.901 257 L HN 0.228 nan 8.230 nan 0.000 0.433 258 A N -0.218 122.775 122.820 0.288 0.000 1.917 258 A HA -0.235 4.085 4.320 0.000 0.000 0.219 258 A C 2.370 180.081 177.584 0.212 0.000 1.182 258 A CA 2.535 54.746 52.037 0.290 0.000 0.633 258 A CB -0.927 18.173 19.000 0.166 0.000 0.819 258 A HN 0.386 nan 8.150 nan 0.000 0.448 259 T N -0.003 114.646 114.554 0.157 0.000 2.737 259 T HA 0.032 4.382 4.350 0.000 0.000 0.265 259 T C 2.282 177.050 174.700 0.112 0.000 1.038 259 T CA 1.580 63.751 62.100 0.117 0.000 1.144 259 T CB -0.542 68.379 68.868 0.087 0.000 0.866 259 T HN 0.636 nan 8.240 nan 0.000 0.434 260 A N 1.831 124.716 122.820 0.108 0.000 1.884 260 A HA -0.086 4.234 4.320 0.000 0.000 0.219 260 A C 2.666 180.320 177.584 0.117 0.000 1.197 260 A CA 2.409 54.503 52.037 0.096 0.000 0.637 260 A CB -1.397 17.649 19.000 0.076 0.000 0.827 260 A HN 0.536 nan 8.150 nan 0.000 0.450 261 A N 0.749 123.671 122.820 0.170 0.000 1.917 261 A HA -0.240 4.080 4.320 0.000 0.000 0.219 261 A C 1.998 179.659 177.584 0.128 0.000 1.182 261 A CA 2.265 54.414 52.037 0.186 0.000 0.633 261 A CB -0.652 18.538 19.000 0.316 0.000 0.819 261 A HN 0.772 nan 8.150 nan 0.000 0.448 262 K N -0.242 120.227 120.400 0.116 0.000 2.525 262 K HA 0.002 4.322 4.320 0.000 0.000 0.192 262 K C 0.731 177.372 176.600 0.068 0.000 1.029 262 K CA 1.310 57.646 56.287 0.082 0.000 1.029 262 K CB -0.408 32.136 32.500 0.074 0.000 0.814 262 K HN 0.466 nan 8.250 nan 0.000 0.503 263 T N -3.734 110.864 114.554 0.073 0.000 3.129 263 T HA 0.396 4.746 4.350 0.000 0.000 0.267 263 T C 1.177 175.913 174.700 0.060 0.000 1.018 263 T CA -0.077 62.059 62.100 0.060 0.000 0.903 263 T CB 0.820 69.722 68.868 0.057 0.000 1.067 263 T HN 0.388 nan 8.240 nan 0.000 0.549 264 G N 0.951 109.792 108.800 0.068 0.000 2.218 264 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 264 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 264 G C 0.177 175.121 174.900 0.073 0.000 0.994 264 G CA -0.182 44.958 45.100 0.065 0.000 0.637 264 G HN 0.639 nan 8.290 nan 0.000 0.505 265 T N 1.798 116.400 114.554 0.081 0.000 2.884 265 T HA 0.584 4.934 4.350 0.000 0.000 0.298 265 T C 0.564 175.318 174.700 0.089 0.000 0.998 265 T CA 0.725 62.875 62.100 0.084 0.000 1.124 265 T CB 1.541 70.459 68.868 0.083 0.000 0.931 265 T HN 1.294 nan 8.240 nan 0.000 0.531 266 A N 2.962 125.830 122.820 0.081 0.000 2.290 266 A HA 0.668 4.988 4.320 0.000 0.000 0.310 266 A C 0.038 177.644 177.584 0.037 0.000 1.202 266 A CA -0.725 51.358 52.037 0.077 0.000 0.837 266 A CB 0.358 19.407 19.000 0.081 0.000 1.139 266 A HN 0.893 nan 8.150 nan 0.000 0.509 267 V N 1.242 121.161 119.914 0.008 0.000 2.588 267 V HA 0.783 4.903 4.120 0.000 0.000 0.304 267 V C -0.661 175.313 176.094 -0.200 0.000 1.042 267 V CA -0.689 61.528 62.300 -0.138 0.000 0.877 267 V CB 1.223 32.850 31.823 -0.325 0.000 0.996 267 V HN 0.579 nan 8.190 nan 0.000 0.425 268 V N 5.426 125.205 119.914 -0.225 0.000 2.435 268 V HA 0.558 4.678 4.120 0.000 0.000 0.290 268 V C 0.373 176.304 176.094 -0.271 0.000 1.030 268 V CA -0.631 61.506 62.300 -0.271 0.000 0.881 268 V CB 1.659 33.322 31.823 -0.265 0.000 0.983 268 V HN 0.947 nan 8.190 nan 0.000 0.445 269 R N 2.617 122.964 120.500 -0.255 0.000 2.202 269 R HA 0.564 4.904 4.340 0.000 0.000 0.334 269 R C 0.033 176.258 176.300 -0.126 0.000 1.036 269 R CA 0.050 56.023 56.100 -0.211 0.000 0.878 269 R CB 1.437 31.639 30.300 -0.164 0.000 1.067 269 R HN 0.776 nan 8.270 nan 0.000 0.457 270 S N 1.219 116.864 115.700 -0.091 0.000 2.855 270 S HA 0.620 5.090 4.470 0.000 0.000 0.308 270 S C -0.956 173.620 174.600 -0.039 0.000 1.077 270 S CA -0.559 57.623 58.200 -0.030 0.000 0.896 270 S CB 1.788 64.997 63.200 0.015 0.000 1.339 270 S HN 0.468 nan 8.310 nan 0.000 0.602 271 S N -0.847 114.842 115.700 -0.018 0.000 2.556 271 S HA 0.410 4.880 4.470 0.000 0.000 0.271 271 S C 0.286 174.869 174.600 -0.028 0.000 1.135 271 S CA -0.639 57.538 58.200 -0.037 0.000 0.858 271 S CB 1.317 64.504 63.200 -0.023 0.000 1.114 271 S HN 0.820 nan 8.310 nan 0.000 0.468 272 R N 1.706 122.160 120.500 -0.077 0.000 2.299 272 R HA 0.233 4.573 4.340 0.000 0.000 0.197 272 R C -0.085 176.220 176.300 0.008 0.000 0.971 272 R CA 0.197 56.275 56.100 -0.038 0.000 1.030 272 R CB -0.594 29.584 30.300 -0.205 0.000 0.932 272 R HN 0.351 nan 8.270 nan 0.000 0.477 273 V N 4.424 124.333 119.914 -0.009 0.000 2.529 273 V HA 0.049 4.169 4.120 0.000 0.000 0.292 273 V C -1.031 175.071 176.094 0.013 0.000 1.028 273 V CA -1.125 61.178 62.300 0.004 0.000 1.074 273 V CB 1.336 33.157 31.823 -0.003 0.000 0.958 273 V HN 0.256 nan 8.190 nan 0.000 0.481 274 P HA -0.019 nan 4.420 nan 0.000 0.230 274 P C 0.448 177.750 177.300 0.003 0.000 1.158 274 P CA 0.820 63.928 63.100 0.015 0.000 0.769 274 P CB 0.197 31.904 31.700 0.012 0.000 0.807 275 T N -4.445 110.106 114.554 -0.005 0.000 2.883 275 T HA 0.638 4.988 4.350 0.000 0.000 0.301 275 T C -0.152 174.534 174.700 -0.024 0.000 1.158 275 T CA -0.051 62.037 62.100 -0.020 0.000 1.007 275 T CB 2.097 70.947 68.868 -0.031 0.000 1.186 275 T HN 0.278 nan 8.240 nan 0.000 0.499 276 G N 0.121 108.897 108.800 -0.041 0.000 2.662 276 G HA2 0.463 4.423 3.960 0.000 0.000 0.686 276 G HA3 0.463 4.423 3.960 0.000 0.000 0.686 276 G C -0.231 174.664 174.900 -0.008 0.000 1.271 276 G CA -0.287 44.791 45.100 -0.037 0.000 0.816 276 G HN 1.731 nan 8.290 nan 0.000 0.608 277 A N 0.032 122.855 122.820 0.006 0.000 2.304 277 A HA 0.831 5.151 4.320 0.000 0.000 0.301 277 A C 0.681 178.284 177.584 0.032 0.000 1.132 277 A CA 0.570 52.629 52.037 0.036 0.000 0.819 277 A CB 0.888 19.920 19.000 0.054 0.000 1.094 277 A HN 1.531 nan 8.150 nan 0.000 0.492 278 T N 2.557 117.134 114.554 0.039 0.000 2.727 278 T HA 0.458 4.808 4.350 0.000 0.000 0.298 278 T C 0.612 175.334 174.700 0.036 0.000 0.942 278 T CA 0.145 62.261 62.100 0.026 0.000 0.997 278 T CB -0.023 68.853 68.868 0.013 0.000 0.917 278 T HN 0.872 nan 8.240 nan 0.000 0.487 279 T N 1.950 116.525 114.554 0.036 0.000 2.902 279 T HA 0.441 4.791 4.350 0.000 0.000 0.280 279 T C 0.065 174.792 174.700 0.045 0.000 0.992 279 T CA -1.006 61.120 62.100 0.044 0.000 1.015 279 T CB 1.042 69.935 68.868 0.041 0.000 1.044 279 T HN 0.468 nan 8.240 nan 0.000 0.520 280 Q N 0.513 120.343 119.800 0.049 0.000 2.304 280 Q HA 0.089 4.429 4.340 0.000 0.000 0.260 280 Q C -0.054 175.976 176.000 0.051 0.000 0.965 280 Q CA 0.116 55.949 55.803 0.050 0.000 0.898 280 Q CB 0.125 28.893 28.738 0.050 0.000 1.196 280 Q HN 0.817 nan 8.270 nan 0.000 0.402 281 D N 1.565 122.002 120.400 0.061 0.000 3.039 281 D HA -0.316 4.324 4.640 0.000 0.000 0.222 281 D C 0.332 176.667 176.300 0.058 0.000 1.179 281 D CA 0.857 54.893 54.000 0.061 0.000 0.880 281 D CB -0.602 40.224 40.800 0.042 0.000 1.115 281 D HN 0.657 nan 8.370 nan 0.000 0.416 282 A N 0.588 123.443 122.820 0.058 0.000 1.831 282 A HA -0.105 4.216 4.320 0.000 0.000 0.213 282 A C 2.087 179.709 177.584 0.062 0.000 1.223 282 A CA 0.934 53.002 52.037 0.051 0.000 0.604 282 A CB 0.061 19.087 19.000 0.044 0.000 0.878 282 A HN 0.102 nan 8.150 nan 0.000 0.450 283 E N -0.643 119.600 120.200 0.072 0.000 2.190 283 E HA 0.131 4.481 4.350 0.000 0.000 0.191 283 E C -0.229 176.451 176.600 0.134 0.000 0.978 283 E CA 0.447 56.899 56.400 0.087 0.000 0.839 283 E CB 0.174 29.919 29.700 0.076 0.000 0.787 283 E HN 0.266 nan 8.360 nan 0.000 0.473 284 V N 2.113 122.122 119.914 0.159 0.000 2.656 284 V HA 0.103 4.224 4.120 0.000 0.000 0.307 284 V C -0.448 175.778 176.094 0.220 0.000 1.051 284 V CA -1.016 61.434 62.300 0.250 0.000 0.893 284 V CB 2.112 34.100 31.823 0.275 0.000 0.999 284 V HN -0.078 nan 8.190 nan 0.000 0.426 285 D N 3.132 123.682 120.400 0.250 0.000 2.441 285 D HA 0.038 4.678 4.640 0.000 0.000 0.243 285 D C 1.026 177.389 176.300 0.104 0.000 1.257 285 D CA 0.145 54.219 54.000 0.123 0.000 1.027 285 D CB 0.498 41.308 40.800 0.017 0.000 1.084 285 D HN 0.492 nan 8.370 nan 0.000 0.514 286 D N 2.525 122.987 120.400 0.104 0.000 2.133 286 D HA -0.201 4.439 4.640 0.000 0.000 0.195 286 D C 1.733 178.027 176.300 -0.010 0.000 0.997 286 D CA 1.323 55.376 54.000 0.088 0.000 0.840 286 D CB 0.045 40.915 40.800 0.117 0.000 0.947 286 D HN 0.549 nan 8.370 nan 0.000 0.452 287 A N 0.899 123.702 122.820 -0.028 0.000 1.972 287 A HA -0.189 4.131 4.320 0.000 0.000 0.219 287 A C 2.095 179.600 177.584 -0.132 0.000 1.169 287 A CA 1.534 53.538 52.037 -0.055 0.000 0.635 287 A CB -0.409 18.567 19.000 -0.040 0.000 0.810 287 A HN 0.152 nan 8.150 nan 0.000 0.446 288 K N -1.670 118.590 120.400 -0.234 0.000 2.103 288 K HA -0.107 4.213 4.320 0.000 0.000 0.204 288 K C 1.280 177.570 176.600 -0.516 0.000 1.052 288 K CA 1.447 57.489 56.287 -0.409 0.000 0.945 288 K CB -0.192 31.956 32.500 -0.587 0.000 0.722 288 K HN 0.630 nan 8.250 nan 0.000 0.443 289 Y N -0.912 119.211 120.300 -0.295 0.000 2.478 289 Y HA 0.213 4.764 4.550 0.000 0.000 0.261 289 Y C 1.155 176.800 175.900 -0.425 0.000 1.127 289 Y CA 0.155 57.955 58.100 -0.501 0.000 1.288 289 Y CB 1.167 38.974 38.460 -1.088 0.000 1.084 289 Y HN 0.277 nan 8.280 nan 0.000 0.530 290 G N 0.286 109.008 108.800 -0.130 0.000 2.171 290 G HA2 -0.257 3.703 3.960 0.000 0.000 0.238 290 G HA3 -0.257 3.703 3.960 0.000 0.000 0.238 290 G C -0.342 174.681 174.900 0.205 0.000 1.039 290 G CA -0.452 44.664 45.100 0.027 0.000 0.759 290 G HN 0.086 nan 8.290 nan 0.000 0.501 291 F N -0.690 119.288 119.950 0.046 0.000 2.378 291 F HA 0.727 5.254 4.527 0.000 0.000 0.325 291 F C 0.740 176.513 175.800 -0.044 0.000 1.097 291 F CA -2.046 55.944 58.000 -0.016 0.000 1.079 291 F CB 1.726 40.700 39.000 -0.042 0.000 1.240 291 F HN -0.034 nan 8.300 nan 0.000 0.519 292 V N 1.638 121.601 119.914 0.082 0.000 2.495 292 V HA 0.696 4.816 4.120 0.000 0.000 0.298 292 V C -0.123 175.873 176.094 -0.164 0.000 1.031 292 V CA -1.129 61.125 62.300 -0.076 0.000 0.871 292 V CB 1.398 33.085 31.823 -0.226 0.000 0.988 292 V HN 0.895 nan 8.190 nan 0.000 0.432 293 A N 3.046 125.799 122.820 -0.111 0.000 2.309 293 A HA 0.559 4.879 4.320 0.000 0.000 0.298 293 A C 1.050 178.552 177.584 -0.136 0.000 1.165 293 A CA 0.173 52.156 52.037 -0.091 0.000 0.821 293 A CB 0.821 19.821 19.000 -0.000 0.000 1.102 293 A HN 1.123 nan 8.150 nan 0.000 0.500 294 S N 1.889 117.540 115.700 -0.083 0.000 2.593 294 S HA 0.401 4.871 4.470 0.000 0.000 0.217 294 S C 1.292 176.039 174.600 0.245 0.000 0.966 294 S CA 0.648 58.897 58.200 0.083 0.000 0.914 294 S CB -0.904 62.371 63.200 0.126 0.000 0.776 294 S HN 2.513 nan 8.310 nan 0.000 0.523 295 G N 2.146 111.035 108.800 0.148 0.000 2.550 295 G HA2 -0.387 3.574 3.960 0.000 0.000 0.277 295 G HA3 -0.387 3.574 3.960 0.000 0.000 0.277 295 G C 0.754 175.727 174.900 0.122 0.000 1.190 295 G CA 0.971 46.159 45.100 0.146 0.000 0.971 295 G HN 1.146 nan 8.290 nan 0.000 0.559 296 T N -0.372 114.258 114.554 0.127 0.000 3.129 296 T HA 0.478 4.828 4.350 0.000 0.000 0.251 296 T C 1.184 175.928 174.700 0.073 0.000 1.117 296 T CA 0.659 62.813 62.100 0.090 0.000 1.034 296 T CB -0.227 68.707 68.868 0.110 0.000 0.968 296 T HN 0.600 nan 8.240 nan 0.000 0.526 297 L N 3.840 125.126 121.223 0.106 0.000 2.361 297 L HA 0.299 4.639 4.340 0.000 0.000 0.278 297 L C 0.621 177.549 176.870 0.096 0.000 1.113 297 L CA -0.852 54.037 54.840 0.082 0.000 0.849 297 L CB 0.005 42.162 42.059 0.163 0.000 1.155 297 L HN 0.380 nan 8.230 nan 0.000 0.452 298 N N 4.925 123.661 118.700 0.061 0.000 2.288 298 N HA 0.114 4.854 4.740 0.000 0.000 0.237 298 N C -2.159 173.413 175.510 0.103 0.000 1.311 298 N CA -1.508 51.585 53.050 0.071 0.000 0.909 298 N CB -0.125 38.397 38.487 0.058 0.000 1.167 298 N HN 0.146 nan 8.380 nan 0.000 0.476 299 P HA -0.192 nan 4.420 nan 0.000 0.215 299 P C 1.384 178.770 177.300 0.144 0.000 1.157 299 P CA 1.789 64.957 63.100 0.114 0.000 0.868 299 P CB -0.036 31.728 31.700 0.107 0.000 0.788 300 Q N 0.442 120.328 119.800 0.143 0.000 2.170 300 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 300 Q C 1.700 177.828 176.000 0.213 0.000 0.976 300 Q CA 1.689 57.596 55.803 0.173 0.000 0.858 300 Q CB -0.937 27.899 28.738 0.164 0.000 0.907 300 Q HN 0.285 nan 8.270 nan 0.000 0.433 301 K N 0.666 121.178 120.400 0.186 0.000 2.167 301 K HA 0.120 4.440 4.320 0.000 0.000 0.203 301 K C 2.220 179.001 176.600 0.302 0.000 1.052 301 K CA 0.830 57.254 56.287 0.229 0.000 0.956 301 K CB -0.069 32.455 32.500 0.040 0.000 0.735 301 K HN 0.276 nan 8.250 nan 0.000 0.451 302 A N 1.652 124.637 122.820 0.275 0.000 1.972 302 A HA -0.192 4.128 4.320 0.000 0.000 0.219 302 A C 2.043 179.839 177.584 0.354 0.000 1.169 302 A CA 1.394 53.668 52.037 0.395 0.000 0.635 302 A CB -0.438 18.771 19.000 0.350 0.000 0.810 302 A HN 0.242 nan 8.150 nan 0.000 0.446 303 R N -0.322 120.336 120.500 0.263 0.000 2.081 303 R HA -0.096 4.244 4.340 0.000 0.000 0.235 303 R C 1.826 178.262 176.300 0.228 0.000 1.131 303 R CA 1.821 58.060 56.100 0.232 0.000 0.960 303 R CB -0.487 29.938 30.300 0.209 0.000 0.856 303 R HN 0.252 nan 8.270 nan 0.000 0.436 304 V N 1.370 121.431 119.914 0.245 0.000 2.332 304 V HA -0.245 3.875 4.120 0.000 0.000 0.248 304 V C 2.280 178.360 176.094 -0.023 0.000 1.055 304 V CA 1.683 64.089 62.300 0.176 0.000 1.038 304 V CB -0.486 31.407 31.823 0.115 0.000 0.651 304 V HN 0.361 nan 8.190 nan 0.000 0.450 305 L N -0.577 120.619 121.223 -0.046 0.000 2.056 305 L HA -0.067 4.273 4.340 0.000 0.000 0.207 305 L C 2.131 178.927 176.870 -0.124 0.000 1.078 305 L CA 1.710 56.383 54.840 -0.280 0.000 0.749 305 L CB -0.675 41.108 42.059 -0.460 0.000 0.901 305 L HN 0.283 nan 8.230 nan 0.000 0.433 306 L N -0.527 120.798 121.223 0.170 0.000 2.046 306 L HA -0.227 4.113 4.340 0.000 0.000 0.208 306 L C 2.460 179.397 176.870 0.112 0.000 1.077 306 L CA 1.753 56.749 54.840 0.261 0.000 0.747 306 L CB -0.836 41.399 42.059 0.293 0.000 0.896 306 L HN 0.429 nan 8.230 nan 0.000 0.432 307 Q N -1.152 118.695 119.800 0.077 0.000 2.045 307 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 307 Q C 2.150 178.141 176.000 -0.016 0.000 0.991 307 Q CA 1.756 57.591 55.803 0.053 0.000 0.851 307 Q CB -0.332 28.466 28.738 0.100 0.000 0.911 307 Q HN 0.367 nan 8.270 nan 0.000 0.418 308 L N 0.162 121.285 121.223 -0.167 0.000 2.083 308 L HA -0.127 4.213 4.340 0.000 0.000 0.209 308 L C 2.260 178.990 176.870 -0.233 0.000 1.083 308 L CA 1.853 56.454 54.840 -0.398 0.000 0.752 308 L CB -1.331 40.096 42.059 -1.052 0.000 0.899 308 L HN 0.169 nan 8.230 nan 0.000 0.433 309 A N -0.835 121.912 122.820 -0.121 0.000 1.877 309 A HA -0.175 4.145 4.320 0.000 0.000 0.216 309 A C 2.264 179.939 177.584 0.152 0.000 1.186 309 A CA 1.434 53.571 52.037 0.167 0.000 0.620 309 A CB -0.794 18.332 19.000 0.211 0.000 0.822 309 A HN 0.390 nan 8.150 nan 0.000 0.443 310 L N 0.372 121.655 121.223 0.101 0.000 2.349 310 L HA -0.141 4.199 4.340 0.000 0.000 0.220 310 L C 2.552 179.468 176.870 0.077 0.000 1.130 310 L CA 1.518 56.411 54.840 0.089 0.000 0.791 310 L CB -0.577 41.525 42.059 0.072 0.000 0.918 310 L HN 0.685 nan 8.230 nan 0.000 0.444 311 T N -4.833 109.771 114.554 0.084 0.000 3.148 311 T HA -0.059 4.292 4.350 0.000 0.000 0.253 311 T C 1.490 176.241 174.700 0.086 0.000 1.134 311 T CA 0.468 62.614 62.100 0.077 0.000 1.051 311 T CB 0.447 69.364 68.868 0.081 0.000 0.959 311 T HN 0.191 nan 8.240 nan 0.000 0.525 312 Q N 0.168 120.033 119.800 0.108 0.000 2.471 312 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 312 Q C 0.447 176.494 176.000 0.077 0.000 0.850 312 Q CA 0.527 56.386 55.803 0.093 0.000 0.981 312 Q CB 1.469 30.287 28.738 0.133 0.000 1.180 312 Q HN 0.501 nan 8.270 nan 0.000 0.571 313 T N -1.379 113.231 114.554 0.093 0.000 2.827 313 T HA 0.327 4.677 4.350 0.000 0.000 0.328 313 T C -1.084 173.668 174.700 0.087 0.000 1.598 313 T CA -0.559 61.590 62.100 0.082 0.000 1.043 313 T CB 0.952 69.873 68.868 0.087 0.000 1.447 313 T HN -0.096 nan 8.240 nan 0.000 0.491 314 K N 1.152 121.597 120.400 0.073 0.000 2.374 314 K HA 0.174 4.494 4.320 0.000 0.000 0.202 314 K C -0.164 176.481 176.600 0.075 0.000 1.040 314 K CA -0.243 56.088 56.287 0.073 0.000 1.085 314 K CB 0.449 32.984 32.500 0.059 0.000 0.873 314 K HN 0.565 nan 8.250 nan 0.000 0.539 315 D N 2.104 122.549 120.400 0.075 0.000 2.325 315 D HA 0.076 4.716 4.640 0.000 0.000 0.251 315 D C -1.883 174.468 176.300 0.085 0.000 1.196 315 D CA -2.121 51.922 54.000 0.071 0.000 0.866 315 D CB 1.772 42.609 40.800 0.062 0.000 1.101 315 D HN -0.126 nan 8.370 nan 0.000 0.476 316 P HA -0.131 nan 4.420 nan 0.000 0.217 316 P C 1.270 178.619 177.300 0.083 0.000 1.150 316 P CA 0.965 64.117 63.100 0.087 0.000 0.832 316 P CB 0.293 32.044 31.700 0.086 0.000 0.787 317 Q N -0.727 119.115 119.800 0.069 0.000 2.170 317 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 317 Q C 2.253 178.301 176.000 0.080 0.000 0.976 317 Q CA 1.235 57.076 55.803 0.063 0.000 0.858 317 Q CB -0.164 28.602 28.738 0.046 0.000 0.907 317 Q HN 0.308 nan 8.270 nan 0.000 0.433 318 Q N -0.375 119.479 119.800 0.090 0.000 2.250 318 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 318 Q C 2.045 178.139 176.000 0.156 0.000 0.941 318 Q CA 0.504 56.372 55.803 0.107 0.000 0.872 318 Q CB 0.253 29.047 28.738 0.094 0.000 0.965 318 Q HN 0.469 nan 8.270 nan 0.000 0.480 319 I N 0.864 121.535 120.570 0.168 0.000 2.361 319 I HA -0.292 3.878 4.170 0.000 0.000 0.251 319 I C 2.458 178.760 176.117 0.308 0.000 1.133 319 I CA 0.961 62.411 61.300 0.249 0.000 1.413 319 I CB -0.123 38.006 38.000 0.216 0.000 1.073 319 I HN 0.179 nan 8.210 nan 0.000 0.424 320 Q N 1.104 121.020 119.800 0.192 0.000 2.050 320 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 320 Q C 2.150 178.280 176.000 0.217 0.000 0.980 320 Q CA 1.796 57.706 55.803 0.178 0.000 0.840 320 Q CB -0.243 28.555 28.738 0.100 0.000 0.898 320 Q HN 0.444 nan 8.270 nan 0.000 0.424 321 Q N -0.552 119.348 119.800 0.168 0.000 2.135 321 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 321 Q C 2.110 178.210 176.000 0.167 0.000 0.981 321 Q CA 1.535 57.417 55.803 0.132 0.000 0.856 321 Q CB -0.144 28.651 28.738 0.096 0.000 0.902 321 Q HN 0.475 nan 8.270 nan 0.000 0.425 322 I N -0.517 120.212 120.570 0.265 0.000 2.252 322 I HA -0.251 3.919 4.170 0.000 0.000 0.245 322 I C 1.624 177.929 176.117 0.314 0.000 1.102 322 I CA 0.996 62.513 61.300 0.361 0.000 1.385 322 I CB -0.119 38.128 38.000 0.411 0.000 1.064 322 I HN 0.126 nan 8.210 nan 0.000 0.414 323 F N 1.075 121.140 119.950 0.192 0.000 2.546 323 F HA -0.131 4.396 4.527 0.000 0.000 0.298 323 F C 1.883 177.747 175.800 0.107 0.000 1.120 323 F CA 0.938 59.036 58.000 0.163 0.000 1.456 323 F CB -0.346 38.733 39.000 0.131 0.000 1.088 323 F HN 0.160 nan 8.300 nan 0.000 0.572 324 N N -0.907 117.910 118.700 0.196 0.000 2.299 324 N HA 0.018 4.758 4.740 0.000 0.000 0.187 324 N C 1.330 176.817 175.510 -0.039 0.000 1.099 324 N CA 0.436 53.537 53.050 0.085 0.000 0.867 324 N CB 0.120 38.648 38.487 0.068 0.000 0.974 324 N HN 0.397 nan 8.380 nan 0.000 0.477 325 Q N -1.230 118.484 119.800 -0.144 0.000 2.391 325 Q HA 0.194 4.535 4.340 0.000 0.000 0.243 325 Q C -0.339 175.282 176.000 -0.631 0.000 0.874 325 Q CA 0.354 55.876 55.803 -0.467 0.000 0.950 325 Q CB 0.849 29.121 28.738 -0.776 0.000 1.103 325 Q HN 0.232 nan 8.270 nan 0.000 0.544 326 Y N 0.000 120.324 120.300 0.040 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 326 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 326 Y CB 0.000 38.518 38.460 0.097 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758