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 3fpp_1_A DATA FIRST_RESID 43 DATA SEQUENCE PGDLQQSVLA TGKLDALRKV DVGAQVSGQL KTLSVAIGDK VKKDQLLGVI DATA SEQUENCE DPEQAENQIK EVEATLMELR AQRQQAEAEL KLARVTYSRQ QRLAQTQAVS DATA SEQUENCE QQDLDNAATE MAVKQAQIGT IDAQIKRNQA SLDTAKTNLD YTRIVAPMAG DATA SEQUENCE EVTQITTLQG QTVIAAQQAP NILTLADMSA MLVKAQVSEA DVIHLKPGQK DATA SEQUENCE AWFTVLGDQL TRYEGQIKDV LPTPEKVNDA IFYYARFEVP NPNGLLRLDM DATA SEQUENCE TAQVHIQLTD VKNVLT 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.300 177.300 -0.000 0.000 1.155 43 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 43 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 44 G N -0.081 108.718 108.800 -0.001 0.000 2.828 44 G HA2 0.667 4.627 3.960 0.001 0.000 0.244 44 G HA3 0.667 4.627 3.960 0.001 0.000 0.244 44 G C -1.059 173.840 174.900 -0.000 0.000 1.365 44 G CA -0.268 44.832 45.100 0.000 0.000 1.041 44 G HN 0.249 nan 8.290 nan 0.000 0.560 45 D N -0.860 119.541 120.400 0.001 0.000 2.374 45 D HA 0.687 5.328 4.640 0.001 0.000 0.239 45 D C -0.917 175.382 176.300 -0.001 0.000 0.991 45 D CA -0.192 53.808 54.000 0.000 0.000 0.960 45 D CB 2.270 43.072 40.800 0.004 0.000 1.284 45 D HN 0.121 nan 8.370 nan 0.000 0.512 46 L N 2.227 123.448 121.223 -0.003 0.000 2.751 46 L HA 0.224 4.564 4.340 0.001 0.000 0.261 46 L C -1.830 175.033 176.870 -0.011 0.000 0.927 46 L CA -0.431 54.405 54.840 -0.008 0.000 0.968 46 L CB 1.416 43.467 42.059 -0.014 0.000 1.432 46 L HN 0.616 nan 8.230 nan 0.000 0.439 47 Q N 3.914 123.709 119.800 -0.007 0.000 2.527 47 Q HA 0.517 4.858 4.340 0.001 0.000 0.280 47 Q C -2.123 173.877 176.000 -0.001 0.000 0.977 47 Q CA -0.749 55.050 55.803 -0.008 0.000 0.837 47 Q CB 2.995 31.737 28.738 0.007 0.000 1.454 47 Q HN 0.693 nan 8.270 nan 0.000 0.387 48 Q N 0.649 120.447 119.800 -0.003 0.000 2.345 48 Q HA 0.692 5.032 4.340 0.001 0.000 0.275 48 Q C -1.416 174.596 176.000 0.019 0.000 1.063 48 Q CA -0.283 55.526 55.803 0.010 0.000 0.819 48 Q CB 2.430 31.171 28.738 0.005 0.000 1.356 48 Q HN 0.800 nan 8.270 nan 0.000 0.418 49 S N 0.911 116.627 115.700 0.026 0.000 2.638 49 S HA 0.761 5.231 4.470 0.001 0.000 0.298 49 S C -1.059 173.544 174.600 0.005 0.000 1.111 49 S CA -0.699 57.511 58.200 0.017 0.000 1.027 49 S CB 1.718 64.936 63.200 0.029 0.000 1.064 49 S HN 0.429 nan 8.310 nan 0.000 0.525 50 V N 2.329 122.230 119.914 -0.022 0.000 2.525 50 V HA 0.414 4.535 4.120 0.001 0.000 0.299 50 V C -0.532 175.506 176.094 -0.093 0.000 1.034 50 V CA -0.684 61.598 62.300 -0.030 0.000 0.863 50 V CB 1.131 32.950 31.823 -0.007 0.000 0.999 50 V HN 0.727 nan 8.190 nan 0.000 0.423 51 L N 3.804 124.962 121.223 -0.109 0.000 2.375 51 L HA 0.910 5.250 4.340 0.001 0.000 0.271 51 L C 0.408 177.186 176.870 -0.152 0.000 1.107 51 L CA -0.138 54.577 54.840 -0.210 0.000 0.806 51 L CB 1.599 43.529 42.059 -0.215 0.000 1.146 51 L HN 0.856 nan 8.230 nan 0.000 0.447 52 A N 1.244 123.952 122.820 -0.188 0.000 2.606 52 A HA 0.685 5.005 4.320 0.001 0.000 0.293 52 A C -0.798 176.698 177.584 -0.148 0.000 1.082 52 A CA -0.491 51.460 52.037 -0.143 0.000 0.685 52 A CB 1.755 20.691 19.000 -0.106 0.000 1.284 52 A HN 0.539 nan 8.150 nan 0.000 0.408 53 T N 1.033 115.498 114.554 -0.149 0.000 2.799 53 T HA 0.617 4.968 4.350 0.001 0.000 0.286 53 T C 0.473 175.117 174.700 -0.093 0.000 0.973 53 T CA 0.422 62.452 62.100 -0.117 0.000 1.035 53 T CB 1.336 70.127 68.868 -0.128 0.000 0.932 53 T HN 1.165 nan 8.240 nan 0.000 0.469 54 G N 1.728 110.490 108.800 -0.064 0.000 2.644 54 G HA2 0.703 4.663 3.960 0.001 0.000 0.307 54 G HA3 0.703 4.663 3.960 0.001 0.000 0.307 54 G C -1.332 173.521 174.900 -0.079 0.000 1.250 54 G CA -0.711 44.357 45.100 -0.052 0.000 0.996 54 G HN 0.623 nan 8.290 nan 0.000 0.489 55 K N 0.091 120.424 120.400 -0.111 0.000 2.397 55 K HA 0.532 4.852 4.320 0.001 0.000 0.253 55 K C -1.080 175.404 176.600 -0.194 0.000 0.932 55 K CA -0.674 55.530 56.287 -0.138 0.000 0.795 55 K CB 1.785 34.200 32.500 -0.142 0.000 1.159 55 K HN 0.303 nan 8.250 nan 0.000 0.424 56 L N 3.297 124.414 121.223 -0.178 0.000 2.305 56 L HA 0.343 4.683 4.340 0.001 0.000 0.281 56 L C 0.027 176.800 176.870 -0.163 0.000 1.085 56 L CA -0.013 54.707 54.840 -0.200 0.000 0.813 56 L CB 1.020 42.981 42.059 -0.163 0.000 1.157 56 L HN 0.651 nan 8.230 nan 0.000 0.436 57 D N 1.578 121.876 120.400 -0.170 0.000 2.552 57 D HA 0.548 5.188 4.640 0.001 0.000 0.239 57 D C -0.934 175.299 176.300 -0.111 0.000 1.139 57 D CA -0.508 53.411 54.000 -0.134 0.000 0.914 57 D CB 2.516 43.227 40.800 -0.148 0.000 1.461 57 D HN 0.504 nan 8.370 nan 0.000 0.462 58 A N 1.622 124.392 122.820 -0.084 0.000 2.407 58 A HA 0.194 4.515 4.320 0.001 0.000 0.248 58 A C 1.211 178.759 177.584 -0.061 0.000 1.082 58 A CA -0.247 51.752 52.037 -0.064 0.000 0.785 58 A CB 0.579 19.550 19.000 -0.049 0.000 1.020 58 A HN 0.608 nan 8.150 nan 0.000 0.489 59 L N 1.590 122.784 121.223 -0.048 0.000 1.955 59 L HA -0.050 4.291 4.340 0.001 0.000 0.213 59 L C 1.132 177.983 176.870 -0.032 0.000 1.072 59 L CA 1.866 56.683 54.840 -0.039 0.000 0.755 59 L CB -0.246 41.797 42.059 -0.026 0.000 0.888 59 L HN 0.759 nan 8.230 nan 0.000 0.432 60 R N -0.088 120.397 120.500 -0.026 0.000 2.480 60 R HA 0.455 4.796 4.340 0.001 0.000 0.306 60 R C -0.914 175.371 176.300 -0.024 0.000 0.958 60 R CA -0.559 55.528 56.100 -0.022 0.000 0.861 60 R CB 1.455 31.746 30.300 -0.014 0.000 1.171 60 R HN -0.029 nan 8.270 nan 0.000 0.445 61 K N 2.922 123.307 120.400 -0.025 0.000 2.502 61 K HA 0.420 4.740 4.320 0.001 0.000 0.254 61 K C -1.352 175.235 176.600 -0.022 0.000 0.947 61 K CA -0.560 55.712 56.287 -0.026 0.000 0.834 61 K CB 1.610 34.090 32.500 -0.033 0.000 1.112 61 K HN 0.344 nan 8.250 nan 0.000 0.427 62 V N 2.486 122.389 119.914 -0.018 0.000 2.960 62 V HA 0.386 4.507 4.120 0.001 0.000 0.315 62 V C -1.097 174.987 176.094 -0.017 0.000 1.087 62 V CA -0.858 61.432 62.300 -0.016 0.000 0.982 62 V CB 2.154 33.969 31.823 -0.013 0.000 1.039 62 V HN 0.790 nan 8.190 nan 0.000 0.437 63 D N 1.336 121.726 120.400 -0.017 0.000 2.446 63 D HA 0.425 5.066 4.640 0.001 0.000 0.251 63 D C -0.361 175.929 176.300 -0.018 0.000 1.137 63 D CA -0.145 53.845 54.000 -0.017 0.000 0.890 63 D CB 1.667 42.456 40.800 -0.018 0.000 1.071 63 D HN 0.244 nan 8.370 nan 0.000 0.528 64 V N 1.758 121.662 119.914 -0.017 0.000 2.788 64 V HA 0.435 4.556 4.120 0.001 0.000 0.307 64 V C 1.260 177.340 176.094 -0.023 0.000 1.069 64 V CA 0.301 62.590 62.300 -0.018 0.000 1.173 64 V CB 0.913 32.728 31.823 -0.013 0.000 0.925 64 V HN 0.583 nan 8.190 nan 0.000 0.492 65 G N 2.355 111.136 108.800 -0.031 0.000 2.630 65 G HA2 0.782 4.743 3.960 0.001 0.000 0.296 65 G HA3 0.782 4.743 3.960 0.001 0.000 0.296 65 G C -0.981 173.889 174.900 -0.050 0.000 1.285 65 G CA -0.283 44.793 45.100 -0.039 0.000 0.958 65 G HN 1.103 nan 8.290 nan 0.000 0.479 66 A N -0.504 122.284 122.820 -0.053 0.000 2.355 66 A HA 0.670 4.991 4.320 0.001 0.000 0.324 66 A C 0.188 177.717 177.584 -0.092 0.000 1.117 66 A CA -0.619 51.381 52.037 -0.062 0.000 0.785 66 A CB 1.556 20.535 19.000 -0.035 0.000 1.254 66 A HN 0.598 nan 8.150 nan 0.000 0.453 67 Q N 0.378 120.092 119.800 -0.144 0.000 2.217 67 Q HA 0.238 4.579 4.340 0.001 0.000 0.217 67 Q C 0.185 176.121 176.000 -0.107 0.000 0.844 67 Q CA 0.131 55.824 55.803 -0.183 0.000 0.957 67 Q CB 0.755 29.252 28.738 -0.402 0.000 1.127 67 Q HN 0.744 nan 8.270 nan 0.000 0.503 68 V N -3.160 116.721 119.914 -0.054 0.000 2.960 68 V HA 0.720 4.840 4.120 0.001 0.000 0.315 68 V C -0.369 175.724 176.094 -0.002 0.000 1.087 68 V CA -0.739 61.559 62.300 -0.002 0.000 0.982 68 V CB 2.225 34.073 31.823 0.042 0.000 1.039 68 V HN -0.068 nan 8.190 nan 0.000 0.437 69 S N 0.896 116.601 115.700 0.007 0.000 2.718 69 S HA 1.031 5.502 4.470 0.001 0.000 0.300 69 S C 0.251 174.857 174.600 0.009 0.000 1.117 69 S CA 0.202 58.405 58.200 0.004 0.000 1.002 69 S CB 1.281 64.483 63.200 0.003 0.000 1.092 69 S HN 2.189 nan 8.310 nan 0.000 0.542 70 G N 0.560 109.363 108.800 0.006 0.000 2.343 70 G HA2 0.051 4.011 3.960 0.001 0.000 0.562 70 G HA3 0.051 4.011 3.960 0.001 0.000 0.562 70 G C -1.437 173.466 174.900 0.005 0.000 1.269 70 G CA -0.863 44.241 45.100 0.007 0.000 1.011 70 G HN 0.728 nan 8.290 nan 0.000 0.498 71 Q N -0.576 119.227 119.800 0.005 0.000 2.243 71 Q HA 0.601 4.942 4.340 0.001 0.000 0.252 71 Q C 0.008 176.010 176.000 0.005 0.000 0.909 71 Q CA -0.836 54.969 55.803 0.004 0.000 0.922 71 Q CB 1.359 30.099 28.738 0.003 0.000 1.215 71 Q HN 0.800 nan 8.270 nan 0.000 0.427 72 L N 5.538 126.763 121.223 0.003 0.000 2.462 72 L HA 0.061 4.401 4.340 0.001 0.000 0.283 72 L C 0.746 177.618 176.870 0.004 0.000 1.166 72 L CA -0.337 54.505 54.840 0.003 0.000 0.964 72 L CB 0.150 42.209 42.059 0.001 0.000 1.294 72 L HN 0.752 nan 8.230 nan 0.000 0.449 73 K N 1.740 122.143 120.400 0.005 0.000 1.973 73 K HA -0.042 4.278 4.320 0.001 0.000 0.212 73 K C 0.809 177.411 176.600 0.004 0.000 1.047 73 K CA 1.522 57.811 56.287 0.005 0.000 0.937 73 K CB -0.326 32.178 32.500 0.006 0.000 0.721 73 K HN 0.708 nan 8.250 nan 0.000 0.440 74 T N -0.823 113.734 114.554 0.005 0.000 2.886 74 T HA 0.546 4.897 4.350 0.001 0.000 0.292 74 T C -0.800 173.902 174.700 0.004 0.000 1.012 74 T CA -0.979 61.123 62.100 0.004 0.000 0.982 74 T CB 1.560 70.431 68.868 0.004 0.000 1.018 74 T HN -0.044 nan 8.240 nan 0.000 0.451 75 L N 2.543 123.768 121.223 0.003 0.000 2.346 75 L HA 0.767 5.108 4.340 0.001 0.000 0.274 75 L C 0.170 177.042 176.870 0.002 0.000 1.007 75 L CA -0.061 54.780 54.840 0.002 0.000 0.818 75 L CB 2.478 44.537 42.059 0.000 0.000 1.284 75 L HN 0.849 nan 8.230 nan 0.000 0.424 76 S N 3.264 118.965 115.700 0.002 0.000 2.661 76 S HA 0.523 4.994 4.470 0.001 0.000 0.245 76 S C -0.841 173.759 174.600 0.001 0.000 1.117 76 S CA -0.144 58.057 58.200 0.002 0.000 1.091 76 S CB -0.066 63.136 63.200 0.003 0.000 0.887 76 S HN 0.541 nan 8.310 nan 0.000 0.491 77 V N -2.309 117.605 119.914 0.000 0.000 3.204 77 V HA 1.029 5.149 4.120 0.001 0.000 0.298 77 V C -0.853 175.240 176.094 -0.002 0.000 1.328 77 V CA -1.163 61.137 62.300 -0.001 0.000 1.035 77 V CB 1.261 33.083 31.823 -0.001 0.000 1.095 77 V HN 0.222 nan 8.190 nan 0.000 0.442 78 A N 1.681 124.499 122.820 -0.002 0.000 2.486 78 A HA 0.946 5.266 4.320 0.001 0.000 0.289 78 A C -0.504 177.078 177.584 -0.003 0.000 1.176 78 A CA -1.078 50.957 52.037 -0.003 0.000 0.757 78 A CB 1.366 20.365 19.000 -0.002 0.000 1.337 78 A HN 1.109 nan 8.150 nan 0.000 0.423 79 I N 0.780 121.348 120.570 -0.004 0.000 2.618 79 I HA 0.380 4.551 4.170 0.001 0.000 0.284 79 I C 1.385 177.499 176.117 -0.004 0.000 1.146 79 I CA 1.578 62.875 61.300 -0.005 0.000 1.425 79 I CB 0.236 38.232 38.000 -0.006 0.000 1.383 79 I HN 1.141 nan 8.210 nan 0.000 0.562 80 G N 4.045 112.842 108.800 -0.005 0.000 2.253 80 G HA2 -0.209 3.752 3.960 0.001 0.000 0.209 80 G HA3 -0.209 3.752 3.960 0.001 0.000 0.209 80 G C -0.174 174.724 174.900 -0.003 0.000 0.997 80 G CA -0.541 44.557 45.100 -0.004 0.000 0.640 80 G HN 0.616 nan 8.290 nan 0.000 0.496 81 D N 1.608 122.006 120.400 -0.002 0.000 2.351 81 D HA 0.526 5.167 4.640 0.001 0.000 0.251 81 D C 0.404 176.703 176.300 -0.002 0.000 1.137 81 D CA 0.322 54.322 54.000 -0.002 0.000 0.879 81 D CB 0.699 41.498 40.800 -0.001 0.000 1.181 81 D HN 0.319 nan 8.370 nan 0.000 0.448 82 K N 1.520 121.919 120.400 -0.001 0.000 2.213 82 K HA 0.508 4.829 4.320 0.001 0.000 0.270 82 K C -0.614 175.986 176.600 -0.000 0.000 1.002 82 K CA -0.949 55.338 56.287 -0.001 0.000 0.868 82 K CB 1.504 34.004 32.500 -0.000 0.000 1.093 82 K HN 0.234 nan 8.250 nan 0.000 0.454 83 V N -0.782 119.132 119.914 -0.001 0.000 2.815 83 V HA 0.499 4.619 4.120 0.001 0.000 0.314 83 V C -0.322 175.773 176.094 0.001 0.000 1.064 83 V CA -1.152 61.149 62.300 0.000 0.000 0.952 83 V CB 1.564 33.387 31.823 0.000 0.000 1.020 83 V HN 0.616 nan 8.190 nan 0.000 0.439 84 K N 1.450 121.851 120.400 0.002 0.000 2.098 84 K HA 0.362 4.682 4.320 0.001 0.000 0.257 84 K C -0.147 176.455 176.600 0.003 0.000 0.999 84 K CA -0.760 55.529 56.287 0.003 0.000 0.924 84 K CB 1.153 33.655 32.500 0.003 0.000 1.028 84 K HN 0.845 nan 8.250 nan 0.000 0.466 85 K N 2.150 122.552 120.400 0.004 0.000 2.383 85 K HA -0.068 4.253 4.320 0.001 0.000 0.286 85 K C -1.032 175.572 176.600 0.006 0.000 1.051 85 K CA 0.424 56.714 56.287 0.005 0.000 0.974 85 K CB 0.220 32.722 32.500 0.005 0.000 0.968 85 K HN 0.551 nan 8.250 nan 0.000 0.475 86 D N 1.858 122.263 120.400 0.008 0.000 3.124 86 D HA -0.158 4.482 4.640 0.001 0.000 0.212 86 D C -0.764 175.542 176.300 0.010 0.000 1.092 86 D CA 0.727 54.733 54.000 0.010 0.000 0.939 86 D CB -1.045 39.761 40.800 0.011 0.000 1.088 86 D HN 0.741 nan 8.370 nan 0.000 0.432 87 Q N 0.547 120.351 119.800 0.008 0.000 2.279 87 Q HA 0.393 4.733 4.340 0.001 0.000 0.256 87 Q C -0.057 175.948 176.000 0.008 0.000 0.937 87 Q CA -0.814 54.993 55.803 0.007 0.000 0.933 87 Q CB 0.970 29.711 28.738 0.005 0.000 1.189 87 Q HN 0.332 nan 8.270 nan 0.000 0.417 88 L N 5.827 127.056 121.223 0.009 0.000 2.742 88 L HA -0.050 4.290 4.340 0.001 0.000 0.275 88 L C 0.208 177.083 176.870 0.008 0.000 1.141 88 L CA 0.569 55.415 54.840 0.011 0.000 0.987 88 L CB 0.139 42.205 42.059 0.011 0.000 1.319 88 L HN 0.831 nan 8.230 nan 0.000 0.478 89 L N 4.967 126.194 121.223 0.008 0.000 2.313 89 L HA 0.368 4.709 4.340 0.001 0.000 0.214 89 L C 1.139 178.012 176.870 0.005 0.000 1.119 89 L CA 0.386 55.229 54.840 0.005 0.000 0.809 89 L CB -0.822 41.239 42.059 0.003 0.000 0.933 89 L HN 0.808 nan 8.230 nan 0.000 0.449 90 G N -0.443 108.362 108.800 0.008 0.000 2.355 90 G HA2 0.395 4.355 3.960 0.001 0.000 0.296 90 G HA3 0.395 4.355 3.960 0.001 0.000 0.296 90 G C -2.029 172.878 174.900 0.011 0.000 1.507 90 G CA -0.109 44.996 45.100 0.007 0.000 0.823 90 G HN -0.163 nan 8.290 nan 0.000 0.569 91 V N 0.246 120.167 119.914 0.011 0.000 2.588 91 V HA 0.848 4.969 4.120 0.001 0.000 0.304 91 V C -0.427 175.675 176.094 0.014 0.000 1.042 91 V CA -1.000 61.310 62.300 0.015 0.000 0.877 91 V CB 1.163 32.995 31.823 0.015 0.000 0.996 91 V HN 0.787 nan 8.190 nan 0.000 0.425 92 I N 3.974 124.554 120.570 0.018 0.000 2.566 92 I HA 0.331 4.502 4.170 0.001 0.000 0.303 92 I C 0.429 176.557 176.117 0.018 0.000 0.983 92 I CA -0.604 60.706 61.300 0.015 0.000 1.235 92 I CB 1.355 39.365 38.000 0.016 0.000 1.386 92 I HN 0.748 nan 8.210 nan 0.000 0.494 93 D N 7.757 128.165 120.400 0.014 0.000 2.659 93 D HA -0.076 4.564 4.640 0.001 0.000 0.275 93 D C -1.366 174.944 176.300 0.017 0.000 1.407 93 D CA -0.611 53.397 54.000 0.013 0.000 1.033 93 D CB 0.809 41.616 40.800 0.010 0.000 1.139 93 D HN 0.328 nan 8.370 nan 0.000 0.565 94 P HA -0.109 nan 4.420 nan 0.000 0.218 94 P C 1.313 178.620 177.300 0.013 0.000 1.152 94 P CA 0.452 63.562 63.100 0.018 0.000 0.826 94 P CB 0.251 31.961 31.700 0.016 0.000 0.790 95 E N -0.213 119.992 120.200 0.010 0.000 2.277 95 E HA -0.295 4.056 4.350 0.001 0.000 0.216 95 E C 2.167 178.771 176.600 0.007 0.000 1.068 95 E CA 1.489 57.893 56.400 0.007 0.000 0.866 95 E CB -0.171 29.533 29.700 0.006 0.000 0.749 95 E HN 0.133 nan 8.360 nan 0.000 0.465 96 Q N -0.857 118.948 119.800 0.009 0.000 2.302 96 Q HA 0.062 4.403 4.340 0.001 0.000 0.202 96 Q C 1.736 177.741 176.000 0.009 0.000 0.936 96 Q CA 0.989 56.798 55.803 0.009 0.000 0.886 96 Q CB 0.219 28.963 28.738 0.010 0.000 0.986 96 Q HN 0.349 nan 8.270 nan 0.000 0.487 97 A N 0.441 123.268 122.820 0.012 0.000 2.206 97 A HA -0.050 4.270 4.320 0.001 0.000 0.211 97 A C 1.627 179.212 177.584 0.002 0.000 1.158 97 A CA 0.552 52.595 52.037 0.011 0.000 0.761 97 A CB -0.043 18.969 19.000 0.020 0.000 0.801 97 A HN 0.334 nan 8.150 nan 0.000 0.473 98 E N -0.012 120.189 120.200 0.002 0.000 2.102 98 E HA -0.077 4.274 4.350 0.001 0.000 0.190 98 E C 1.357 177.956 176.600 -0.002 0.000 0.971 98 E CA 0.799 57.198 56.400 -0.002 0.000 0.821 98 E CB -0.256 29.444 29.700 -0.000 0.000 0.777 98 E HN 0.755 nan 8.360 nan 0.000 0.460 99 N N 1.321 120.021 118.700 -0.000 0.000 2.223 99 N HA -0.197 4.544 4.740 0.001 0.000 0.185 99 N C 1.890 177.399 175.510 -0.001 0.000 1.016 99 N CA 0.571 53.620 53.050 -0.000 0.000 0.863 99 N CB -0.051 38.437 38.487 0.001 0.000 0.983 99 N HN 0.003 nan 8.380 nan 0.000 0.429 100 Q N 0.878 120.678 119.800 -0.001 0.000 2.439 100 Q HA 0.018 4.359 4.340 0.001 0.000 0.211 100 Q C 1.464 177.460 176.000 -0.007 0.000 0.978 100 Q CA 0.937 56.738 55.803 -0.002 0.000 0.897 100 Q CB 0.123 28.860 28.738 -0.001 0.000 0.956 100 Q HN 0.477 nan 8.270 nan 0.000 0.483 101 I N -1.047 119.518 120.570 -0.008 0.000 2.512 101 I HA -0.134 4.036 4.170 0.001 0.000 0.247 101 I C 1.851 177.963 176.117 -0.009 0.000 1.094 101 I CA 0.402 61.695 61.300 -0.011 0.000 1.427 101 I CB -0.161 37.831 38.000 -0.014 0.000 1.149 101 I HN 0.065 nan 8.210 nan 0.000 0.438 102 K N 1.101 121.497 120.400 -0.006 0.000 2.052 102 K HA -0.322 3.998 4.320 0.001 0.000 0.215 102 K C 1.969 178.566 176.600 -0.005 0.000 1.053 102 K CA 2.320 58.604 56.287 -0.005 0.000 0.934 102 K CB -0.401 32.096 32.500 -0.003 0.000 0.717 102 K HN 0.306 nan 8.250 nan 0.000 0.450 103 E N 0.802 121.000 120.200 -0.004 0.000 2.147 103 E HA -0.229 4.121 4.350 0.001 0.000 0.199 103 E C 1.806 178.403 176.600 -0.005 0.000 1.005 103 E CA 1.673 58.071 56.400 -0.004 0.000 0.810 103 E CB 0.135 29.833 29.700 -0.003 0.000 0.736 103 E HN 0.129 nan 8.360 nan 0.000 0.460 104 V N 0.905 120.815 119.914 -0.006 0.000 2.300 104 V HA -0.168 3.953 4.120 0.001 0.000 0.241 104 V C 2.110 178.199 176.094 -0.008 0.000 1.034 104 V CA 1.882 64.177 62.300 -0.007 0.000 1.021 104 V CB -0.640 31.177 31.823 -0.010 0.000 0.662 104 V HN 0.256 nan 8.190 nan 0.000 0.458 105 E N 0.949 121.144 120.200 -0.008 0.000 2.147 105 E HA -0.303 4.047 4.350 0.001 0.000 0.199 105 E C 2.263 178.859 176.600 -0.006 0.000 1.005 105 E CA 1.566 57.962 56.400 -0.008 0.000 0.810 105 E CB -0.388 29.307 29.700 -0.008 0.000 0.736 105 E HN 0.595 nan 8.360 nan 0.000 0.460 106 A N 0.903 123.720 122.820 -0.005 0.000 1.933 106 A HA -0.165 4.155 4.320 0.001 0.000 0.218 106 A C 2.358 179.939 177.584 -0.004 0.000 1.175 106 A CA 1.807 53.841 52.037 -0.004 0.000 0.628 106 A CB -0.734 18.264 19.000 -0.003 0.000 0.814 106 A HN 0.174 nan 8.150 nan 0.000 0.444 107 T N 0.058 114.609 114.554 -0.004 0.000 2.962 107 T HA -0.013 4.338 4.350 0.001 0.000 0.270 107 T C 1.524 176.221 174.700 -0.005 0.000 1.088 107 T CA 0.763 62.861 62.100 -0.004 0.000 1.127 107 T CB -0.119 68.746 68.868 -0.004 0.000 0.883 107 T HN 0.217 nan 8.240 nan 0.000 0.493 108 L N 0.369 121.589 121.223 -0.005 0.000 2.492 108 L HA 0.309 4.649 4.340 0.001 0.000 0.223 108 L C 1.684 178.551 176.870 -0.005 0.000 1.132 108 L CA 1.233 56.069 54.840 -0.006 0.000 0.850 108 L CB -0.667 41.388 42.059 -0.007 0.000 0.966 108 L HN 0.379 nan 8.230 nan 0.000 0.454 109 M N -1.714 117.884 119.600 -0.004 0.000 2.516 109 M HA -0.048 4.433 4.480 0.001 0.000 0.259 109 M C 1.770 178.068 176.300 -0.003 0.000 1.146 109 M CA 0.403 55.701 55.300 -0.004 0.000 1.122 109 M CB 0.167 32.764 32.600 -0.004 0.000 1.341 109 M HN 0.149 nan 8.290 nan 0.000 0.478 110 E N 1.168 121.366 120.200 -0.003 0.000 2.031 110 E HA -0.183 4.168 4.350 0.001 0.000 0.193 110 E C 1.683 178.281 176.600 -0.003 0.000 0.994 110 E CA 1.253 57.651 56.400 -0.003 0.000 0.800 110 E CB 0.227 29.925 29.700 -0.003 0.000 0.752 110 E HN 0.258 nan 8.360 nan 0.000 0.447 111 L N 0.762 121.983 121.223 -0.004 0.000 2.275 111 L HA -0.073 4.268 4.340 0.001 0.000 0.215 111 L C 2.381 179.249 176.870 -0.004 0.000 1.119 111 L CA 1.232 56.069 54.840 -0.004 0.000 0.790 111 L CB -0.906 41.151 42.059 -0.004 0.000 0.919 111 L HN 0.075 nan 8.230 nan 0.000 0.443 112 R N -0.359 120.138 120.500 -0.004 0.000 2.189 112 R HA -0.020 4.320 4.340 0.001 0.000 0.218 112 R C 1.860 178.158 176.300 -0.003 0.000 1.074 112 R CA 1.041 57.139 56.100 -0.004 0.000 0.991 112 R CB 0.071 30.368 30.300 -0.004 0.000 0.883 112 R HN 0.314 nan 8.270 nan 0.000 0.457 113 A N -0.648 122.170 122.820 -0.003 0.000 2.303 113 A HA 0.087 4.408 4.320 0.001 0.000 0.217 113 A C 1.531 179.113 177.584 -0.002 0.000 1.205 113 A CA -0.164 51.872 52.037 -0.002 0.000 0.875 113 A CB 0.242 19.241 19.000 -0.002 0.000 0.910 113 A HN 0.235 nan 8.150 nan 0.000 0.501 114 Q N -0.123 119.676 119.800 -0.003 0.000 2.089 114 Q HA -0.064 4.276 4.340 0.001 0.000 0.195 114 Q C 2.163 178.161 176.000 -0.003 0.000 0.963 114 Q CA 1.163 56.965 55.803 -0.003 0.000 0.834 114 Q CB -0.304 28.433 28.738 -0.003 0.000 0.906 114 Q HN 0.717 nan 8.270 nan 0.000 0.452 115 R N 1.468 121.966 120.500 -0.003 0.000 2.117 115 R HA -0.199 4.142 4.340 0.001 0.000 0.243 115 R C 2.068 178.366 176.300 -0.003 0.000 1.143 115 R CA 1.688 57.786 56.100 -0.004 0.000 0.968 115 R CB -0.112 30.186 30.300 -0.004 0.000 0.863 115 R HN 0.239 nan 8.270 nan 0.000 0.444 116 Q N -0.219 119.580 119.800 -0.003 0.000 2.541 116 Q HA -0.170 4.171 4.340 0.001 0.000 0.215 116 Q C 1.500 177.499 176.000 -0.001 0.000 0.977 116 Q CA 1.080 56.882 55.803 -0.002 0.000 0.934 116 Q CB 0.217 28.954 28.738 -0.002 0.000 0.988 116 Q HN 0.491 nan 8.270 nan 0.000 0.521 117 Q N -1.941 117.858 119.800 -0.002 0.000 2.353 117 Q HA 0.157 4.497 4.340 0.001 0.000 0.240 117 Q C 1.408 177.407 176.000 -0.002 0.000 0.868 117 Q CA 0.540 56.342 55.803 -0.001 0.000 0.944 117 Q CB 0.362 29.100 28.738 -0.001 0.000 1.104 117 Q HN 0.404 nan 8.270 nan 0.000 0.531 118 A N 1.477 124.295 122.820 -0.003 0.000 1.935 118 A HA -0.131 4.190 4.320 0.001 0.000 0.214 118 A C 1.714 179.296 177.584 -0.004 0.000 1.178 118 A CA 1.199 53.234 52.037 -0.004 0.000 0.640 118 A CB -0.331 18.666 19.000 -0.006 0.000 0.825 118 A HN 0.547 nan 8.150 nan 0.000 0.447 119 E N -0.146 120.052 120.200 -0.003 0.000 2.482 119 E HA 0.204 4.554 4.350 0.001 0.000 0.196 119 E C 1.538 178.138 176.600 -0.000 0.000 1.047 119 E CA 0.697 57.095 56.400 -0.003 0.000 0.869 119 E CB -0.102 29.597 29.700 -0.003 0.000 0.836 119 E HN 0.441 nan 8.360 nan 0.000 0.520 120 A N 1.638 124.458 122.820 0.000 0.000 1.911 120 A HA -0.042 4.279 4.320 0.001 0.000 0.212 120 A C 1.949 179.534 177.584 0.003 0.000 1.189 120 A CA 0.751 52.789 52.037 0.002 0.000 0.639 120 A CB -0.132 18.869 19.000 0.002 0.000 0.839 120 A HN 0.217 nan 8.150 nan 0.000 0.449 121 E N -0.081 120.120 120.200 0.001 0.000 2.051 121 E HA -0.139 4.212 4.350 0.001 0.000 0.192 121 E C 1.964 178.565 176.600 0.001 0.000 0.991 121 E CA 0.997 57.398 56.400 0.002 0.000 0.799 121 E CB -0.240 29.459 29.700 -0.001 0.000 0.748 121 E HN 0.559 nan 8.360 nan 0.000 0.449 122 L N 1.177 122.398 121.223 -0.002 0.000 2.042 122 L HA -0.253 4.088 4.340 0.001 0.000 0.210 122 L C 2.303 179.174 176.870 0.003 0.000 1.076 122 L CA 1.450 56.288 54.840 -0.004 0.000 0.749 122 L CB -0.123 41.931 42.059 -0.008 0.000 0.893 122 L HN 0.090 nan 8.230 nan 0.000 0.432 123 K N -0.714 119.689 120.400 0.006 0.000 2.097 123 K HA -0.237 4.084 4.320 0.001 0.000 0.206 123 K C 1.913 178.524 176.600 0.018 0.000 1.049 123 K CA 1.337 57.631 56.287 0.011 0.000 0.933 123 K CB -0.210 32.295 32.500 0.009 0.000 0.717 123 K HN 0.170 nan 8.250 nan 0.000 0.442 124 L N 0.908 122.141 121.223 0.016 0.000 2.023 124 L HA -0.015 4.326 4.340 0.001 0.000 0.205 124 L C 2.047 178.934 176.870 0.030 0.000 1.073 124 L CA 1.736 56.588 54.840 0.020 0.000 0.745 124 L CB -0.731 41.337 42.059 0.015 0.000 0.900 124 L HN 0.071 nan 8.230 nan 0.000 0.435 125 A N -0.098 122.736 122.820 0.024 0.000 2.248 125 A HA -0.133 4.188 4.320 0.001 0.000 0.210 125 A C 2.117 179.730 177.584 0.048 0.000 1.174 125 A CA 1.253 53.309 52.037 0.031 0.000 0.750 125 A CB -0.785 18.221 19.000 0.011 0.000 0.780 125 A HN 0.698 nan 8.150 nan 0.000 0.478 126 R N -2.104 118.427 120.500 0.051 0.000 2.335 126 R HA 0.258 4.599 4.340 0.001 0.000 0.210 126 R C 0.939 177.318 176.300 0.131 0.000 0.892 126 R CA 0.786 56.932 56.100 0.077 0.000 1.048 126 R CB -0.197 30.124 30.300 0.035 0.000 1.067 126 R HN 0.160 nan 8.270 nan 0.000 0.524 127 V N 0.837 120.805 119.914 0.090 0.000 2.436 127 V HA -0.120 4.001 4.120 0.001 0.000 0.240 127 V C 2.314 178.453 176.094 0.076 0.000 1.040 127 V CA 2.026 64.370 62.300 0.072 0.000 1.052 127 V CB -0.056 31.791 31.823 0.041 0.000 0.707 127 V HN 0.411 nan 8.190 nan 0.000 0.469 128 T N -0.712 113.885 114.554 0.072 0.000 2.802 128 T HA -0.303 4.047 4.350 0.001 0.000 0.269 128 T C 1.664 176.418 174.700 0.091 0.000 1.062 128 T CA 2.396 64.533 62.100 0.063 0.000 1.133 128 T CB -0.296 68.608 68.868 0.060 0.000 0.852 128 T HN 0.571 nan 8.240 nan 0.000 0.485 129 Y N 1.501 121.801 120.300 -0.000 0.000 2.062 129 Y HA -0.066 4.484 4.550 0.001 0.000 0.272 129 Y C 2.815 178.714 175.900 -0.000 0.000 1.117 129 Y CA 1.895 59.995 58.100 -0.000 0.000 1.095 129 Y CB -1.002 37.458 38.460 -0.000 0.000 0.985 129 Y HN 0.188 nan 8.280 nan 0.000 0.479 130 S N 0.463 116.071 115.700 -0.153 0.000 2.369 130 S HA -0.340 4.130 4.470 0.001 0.000 0.225 130 S C 2.057 176.544 174.600 -0.188 0.000 1.043 130 S CA 1.898 59.947 58.200 -0.251 0.000 1.074 130 S CB -0.657 62.515 63.200 -0.047 0.000 0.962 130 S HN 0.467 nan 8.310 nan 0.000 0.433 131 R N 1.038 121.488 120.500 -0.084 0.000 2.198 131 R HA -0.199 4.142 4.340 0.001 0.000 0.258 131 R C 2.171 178.421 176.300 -0.084 0.000 1.173 131 R CA 1.853 57.916 56.100 -0.062 0.000 0.991 131 R CB -0.186 30.099 30.300 -0.025 0.000 0.879 131 R HN 0.531 nan 8.270 nan 0.000 0.460 132 Q N -0.989 118.742 119.800 -0.116 0.000 2.391 132 Q HA -0.085 4.255 4.340 0.001 0.000 0.211 132 Q C 1.932 177.827 176.000 -0.175 0.000 0.908 132 Q CA 0.755 56.492 55.803 -0.110 0.000 0.920 132 Q CB 0.381 29.078 28.738 -0.068 0.000 1.056 132 Q HN 0.615 nan 8.270 nan 0.000 0.523 133 Q N 0.983 120.591 119.800 -0.320 0.000 2.170 133 Q HA -0.129 4.212 4.340 0.001 0.000 0.203 133 Q C 1.704 177.588 176.000 -0.193 0.000 0.976 133 Q CA 1.041 56.624 55.803 -0.367 0.000 0.858 133 Q CB -0.017 28.350 28.738 -0.619 0.000 0.907 133 Q HN 0.214 nan 8.270 nan 0.000 0.433 134 R N 0.564 120.971 120.500 -0.154 0.000 2.066 134 R HA 0.127 4.467 4.340 0.001 0.000 0.224 134 R C 2.161 178.420 176.300 -0.069 0.000 1.122 134 R CA 0.957 57.001 56.100 -0.093 0.000 0.974 134 R CB -0.174 30.081 30.300 -0.074 0.000 0.871 134 R HN 0.257 nan 8.270 nan 0.000 0.435 135 L N 1.164 122.348 121.223 -0.066 0.000 2.749 135 L HA 0.007 4.347 4.340 0.001 0.000 0.245 135 L C 1.946 178.789 176.870 -0.044 0.000 1.156 135 L CA -0.011 54.802 54.840 -0.046 0.000 0.890 135 L CB -0.557 41.479 42.059 -0.038 0.000 1.036 135 L HN 0.259 nan 8.230 nan 0.000 0.441 136 A N -0.084 122.701 122.820 -0.057 0.000 1.871 136 A HA -0.085 4.235 4.320 0.001 0.000 0.211 136 A C 2.085 179.649 177.584 -0.034 0.000 1.207 136 A CA 0.429 52.437 52.037 -0.048 0.000 0.620 136 A CB -0.142 18.819 19.000 -0.065 0.000 0.860 136 A HN 0.405 nan 8.150 nan 0.000 0.450 137 Q N -0.346 119.433 119.800 -0.036 0.000 2.515 137 Q HA -0.005 4.335 4.340 0.001 0.000 0.212 137 Q C 0.652 176.640 176.000 -0.021 0.000 0.970 137 Q CA 1.213 57.001 55.803 -0.025 0.000 0.941 137 Q CB -0.038 28.685 28.738 -0.025 0.000 0.998 137 Q HN 0.555 nan 8.270 nan 0.000 0.518 138 T N -0.030 114.510 114.554 -0.023 0.000 3.054 138 T HA -0.012 4.338 4.350 0.001 0.000 0.255 138 T C -0.240 174.450 174.700 -0.017 0.000 1.035 138 T CA -0.194 61.895 62.100 -0.019 0.000 0.941 138 T CB 0.405 69.260 68.868 -0.021 0.000 1.026 138 T HN 0.160 nan 8.240 nan 0.000 0.533 139 Q N 0.667 120.456 119.800 -0.017 0.000 2.915 139 Q HA -0.224 4.116 4.340 0.001 0.000 0.119 139 Q C -0.247 175.745 176.000 -0.014 0.000 1.545 139 Q CA 0.961 56.756 55.803 -0.014 0.000 0.443 139 Q CB -1.303 27.429 28.738 -0.010 0.000 0.637 139 Q HN 0.549 nan 8.270 nan 0.000 0.319 140 A N 2.491 125.302 122.820 -0.015 0.000 2.385 140 A HA 0.245 4.565 4.320 0.001 0.000 0.214 140 A C 0.155 177.731 177.584 -0.014 0.000 2.805 140 A CA 0.848 52.876 52.037 -0.014 0.000 1.499 140 A CB -0.165 18.825 19.000 -0.017 0.000 0.442 140 A HN 1.284 nan 8.150 nan 0.000 0.525 141 V N -0.810 119.096 119.914 -0.014 0.000 3.119 141 V HA 0.302 4.423 4.120 0.001 0.000 0.245 141 V C 0.982 177.072 176.094 -0.007 0.000 1.598 141 V CA 2.118 64.411 62.300 -0.012 0.000 1.116 141 V CB 0.334 32.145 31.823 -0.020 0.000 0.981 141 V HN 2.312 nan 8.190 nan 0.000 0.430 142 S N 0.792 116.487 115.700 -0.009 0.000 3.987 142 S HA -0.342 4.129 4.470 0.001 0.000 0.627 142 S C 0.757 175.356 174.600 -0.002 0.000 2.101 142 S CA 1.321 59.518 58.200 -0.005 0.000 4.035 142 S CB -1.532 61.668 63.200 -0.001 0.000 0.223 142 S HN 0.550 nan 8.310 nan 0.000 0.734 143 Q N -0.160 119.643 119.800 0.005 0.000 2.652 143 Q HA 0.320 4.661 4.340 0.001 0.000 0.211 143 Q C 2.357 178.368 176.000 0.018 0.000 0.858 143 Q CA 0.973 56.783 55.803 0.012 0.000 0.895 143 Q CB -1.170 27.575 28.738 0.012 0.000 1.194 143 Q HN 0.665 nan 8.270 nan 0.000 0.645 144 Q N 1.709 121.518 119.800 0.015 0.000 1.954 144 Q HA -0.236 4.104 4.340 0.001 0.000 0.222 144 Q C 1.610 177.623 176.000 0.022 0.000 1.053 144 Q CA 2.171 57.984 55.803 0.016 0.000 0.900 144 Q CB -0.834 27.911 28.738 0.012 0.000 1.021 144 Q HN 0.361 nan 8.270 nan 0.000 0.423 145 D N 0.411 120.822 120.400 0.019 0.000 2.157 145 D HA -0.199 4.442 4.640 0.001 0.000 0.191 145 D C 2.055 178.378 176.300 0.038 0.000 1.004 145 D CA 1.020 55.034 54.000 0.023 0.000 0.854 145 D CB -0.552 40.256 40.800 0.014 0.000 0.936 145 D HN 0.215 nan 8.370 nan 0.000 0.446 146 L N 0.612 121.857 121.223 0.036 0.000 2.046 146 L HA -0.186 4.155 4.340 0.001 0.000 0.208 146 L C 1.773 178.703 176.870 0.100 0.000 1.077 146 L CA 1.490 56.367 54.840 0.062 0.000 0.747 146 L CB -0.077 42.002 42.059 0.032 0.000 0.896 146 L HN -0.045 nan 8.230 nan 0.000 0.432 147 D N -0.779 119.661 120.400 0.066 0.000 2.219 147 D HA -0.211 4.430 4.640 0.001 0.000 0.205 147 D C 1.676 178.005 176.300 0.049 0.000 0.970 147 D CA 1.173 55.209 54.000 0.059 0.000 0.851 147 D CB -0.148 40.674 40.800 0.037 0.000 0.943 147 D HN 0.511 nan 8.370 nan 0.000 0.488 148 N N -0.006 118.721 118.700 0.044 0.000 2.416 148 N HA -0.031 4.710 4.740 0.001 0.000 0.177 148 N C 1.628 177.164 175.510 0.044 0.000 1.036 148 N CA 0.366 53.436 53.050 0.034 0.000 0.901 148 N CB 0.310 38.812 38.487 0.026 0.000 0.976 148 N HN -0.023 nan 8.380 nan 0.000 0.444 149 A N 0.591 123.458 122.820 0.078 0.000 1.935 149 A HA 0.194 4.515 4.320 0.001 0.000 0.214 149 A C 2.204 179.851 177.584 0.106 0.000 1.178 149 A CA 1.103 53.208 52.037 0.114 0.000 0.640 149 A CB -0.455 18.647 19.000 0.171 0.000 0.825 149 A HN 0.381 nan 8.150 nan 0.000 0.447 150 A N -0.044 122.836 122.820 0.100 0.000 1.929 150 A HA -0.022 4.299 4.320 0.001 0.000 0.216 150 A C 2.325 179.848 177.584 -0.102 0.000 1.176 150 A CA 2.121 54.100 52.037 -0.097 0.000 0.628 150 A CB -1.205 17.783 19.000 -0.021 0.000 0.816 150 A HN 0.619 nan 8.150 nan 0.000 0.444 151 T N -1.690 112.844 114.554 -0.032 0.000 2.915 151 T HA -0.116 4.235 4.350 0.001 0.000 0.269 151 T C 1.638 176.318 174.700 -0.033 0.000 1.071 151 T CA 1.466 63.547 62.100 -0.031 0.000 1.132 151 T CB -0.147 68.715 68.868 -0.010 0.000 0.878 151 T HN 0.628 nan 8.240 nan 0.000 0.479 152 E N 0.717 120.902 120.200 -0.025 0.000 2.028 152 E HA -0.025 4.326 4.350 0.001 0.000 0.190 152 E C 2.309 178.883 176.600 -0.044 0.000 0.984 152 E CA 0.564 56.951 56.400 -0.021 0.000 0.800 152 E CB -0.316 29.383 29.700 -0.002 0.000 0.758 152 E HN 0.181 nan 8.360 nan 0.000 0.448 153 M N 0.439 119.995 119.600 -0.073 0.000 2.153 153 M HA -0.291 4.190 4.480 0.001 0.000 0.253 153 M C 2.147 178.381 176.300 -0.110 0.000 1.081 153 M CA 2.036 57.262 55.300 -0.125 0.000 1.076 153 M CB -0.599 31.830 32.600 -0.284 0.000 1.350 153 M HN 0.364 nan 8.290 nan 0.000 0.401 154 A N -1.462 121.299 122.820 -0.099 0.000 1.935 154 A HA -0.030 4.290 4.320 0.001 0.000 0.214 154 A C 2.121 179.676 177.584 -0.048 0.000 1.178 154 A CA 1.118 53.110 52.037 -0.075 0.000 0.640 154 A CB -0.665 18.294 19.000 -0.068 0.000 0.825 154 A HN 0.341 nan 8.150 nan 0.000 0.447 155 V N 0.192 120.082 119.914 -0.039 0.000 2.343 155 V HA -0.213 3.908 4.120 0.001 0.000 0.247 155 V C 2.481 178.561 176.094 -0.025 0.000 1.051 155 V CA 2.300 64.584 62.300 -0.026 0.000 1.036 155 V CB -0.570 31.241 31.823 -0.019 0.000 0.654 155 V HN 0.392 nan 8.190 nan 0.000 0.451 156 K N -0.171 120.213 120.400 -0.028 0.000 2.209 156 K HA -0.177 4.143 4.320 0.001 0.000 0.204 156 K C 2.123 178.708 176.600 -0.025 0.000 1.048 156 K CA 1.194 57.467 56.287 -0.023 0.000 0.940 156 K CB -0.332 32.154 32.500 -0.023 0.000 0.729 156 K HN 0.482 nan 8.250 nan 0.000 0.451 157 Q N -0.500 119.280 119.800 -0.033 0.000 2.033 157 Q HA 0.091 4.432 4.340 0.001 0.000 0.196 157 Q C 1.608 177.593 176.000 -0.024 0.000 0.970 157 Q CA 1.541 57.325 55.803 -0.032 0.000 0.828 157 Q CB -0.166 28.546 28.738 -0.043 0.000 0.895 157 Q HN 0.284 nan 8.270 nan 0.000 0.440 158 A N -0.260 122.546 122.820 -0.024 0.000 2.248 158 A HA -0.134 4.187 4.320 0.001 0.000 0.210 158 A C 1.746 179.321 177.584 -0.015 0.000 1.174 158 A CA 1.089 53.115 52.037 -0.019 0.000 0.750 158 A CB -0.321 18.668 19.000 -0.018 0.000 0.780 158 A HN 0.346 nan 8.150 nan 0.000 0.478 159 Q N 0.301 120.092 119.800 -0.015 0.000 2.036 159 Q HA -0.038 4.303 4.340 0.001 0.000 0.195 159 Q C 1.811 177.805 176.000 -0.010 0.000 0.971 159 Q CA 1.771 57.567 55.803 -0.012 0.000 0.826 159 Q CB -0.490 28.241 28.738 -0.012 0.000 0.896 159 Q HN 0.766 nan 8.270 nan 0.000 0.449 160 I N -1.516 119.047 120.570 -0.011 0.000 2.700 160 I HA 0.059 4.229 4.170 0.001 0.000 0.261 160 I C 1.707 177.819 176.117 -0.009 0.000 1.219 160 I CA 1.902 63.196 61.300 -0.009 0.000 1.463 160 I CB -0.713 37.281 38.000 -0.009 0.000 1.092 160 I HN 0.138 nan 8.210 nan 0.000 0.452 161 G N 0.370 109.164 108.800 -0.010 0.000 2.396 161 G HA2 -0.132 3.829 3.960 0.001 0.000 0.214 161 G HA3 -0.132 3.829 3.960 0.001 0.000 0.214 161 G C 1.458 176.353 174.900 -0.008 0.000 1.166 161 G CA 1.043 46.137 45.100 -0.010 0.000 0.793 161 G HN 0.418 nan 8.290 nan 0.000 0.533 162 T N 1.682 116.231 114.554 -0.008 0.000 2.595 162 T HA -0.110 4.240 4.350 0.001 0.000 0.264 162 T C 2.374 177.070 174.700 -0.006 0.000 1.058 162 T CA 1.245 63.341 62.100 -0.007 0.000 1.166 162 T CB -0.290 68.574 68.868 -0.007 0.000 0.863 162 T HN 0.198 nan 8.240 nan 0.000 0.415 163 I N 1.295 121.862 120.570 -0.006 0.000 2.145 163 I HA -0.256 3.914 4.170 0.001 0.000 0.244 163 I C 2.504 178.617 176.117 -0.006 0.000 1.075 163 I CA 1.443 62.740 61.300 -0.006 0.000 1.332 163 I CB -0.498 37.499 38.000 -0.005 0.000 1.033 163 I HN 0.199 nan 8.210 nan 0.000 0.410 164 D N 0.851 121.247 120.400 -0.006 0.000 2.133 164 D HA -0.181 4.460 4.640 0.001 0.000 0.195 164 D C 2.200 178.497 176.300 -0.006 0.000 0.997 164 D CA 1.672 55.669 54.000 -0.006 0.000 0.840 164 D CB -0.078 40.718 40.800 -0.006 0.000 0.947 164 D HN 0.387 nan 8.370 nan 0.000 0.452 165 A N 0.361 123.178 122.820 -0.006 0.000 2.019 165 A HA -0.208 4.112 4.320 0.001 0.000 0.219 165 A C 2.096 179.676 177.584 -0.005 0.000 1.164 165 A CA 1.356 53.389 52.037 -0.006 0.000 0.644 165 A CB -0.412 18.585 19.000 -0.005 0.000 0.805 165 A HN 0.285 nan 8.150 nan 0.000 0.449 166 Q N -0.618 119.179 119.800 -0.005 0.000 2.096 166 Q HA 0.060 4.400 4.340 0.001 0.000 0.197 166 Q C 1.815 177.812 176.000 -0.005 0.000 0.964 166 Q CA 1.196 56.996 55.803 -0.005 0.000 0.838 166 Q CB -0.226 28.509 28.738 -0.005 0.000 0.906 166 Q HN 0.733 nan 8.270 nan 0.000 0.444 167 I N 0.553 121.119 120.570 -0.005 0.000 2.614 167 I HA -0.223 3.948 4.170 0.001 0.000 0.258 167 I C 1.674 177.788 176.117 -0.006 0.000 1.189 167 I CA 0.826 62.123 61.300 -0.006 0.000 1.462 167 I CB 0.011 38.008 38.000 -0.006 0.000 1.092 167 I HN 0.022 nan 8.210 nan 0.000 0.442 168 K N 0.585 120.982 120.400 -0.006 0.000 2.128 168 K HA 0.002 4.323 4.320 0.001 0.000 0.202 168 K C 2.075 178.671 176.600 -0.007 0.000 1.050 168 K CA 0.634 56.917 56.287 -0.006 0.000 0.966 168 K CB -0.264 32.233 32.500 -0.006 0.000 0.759 168 K HN 0.065 nan 8.250 nan 0.000 0.454 169 R N 0.962 121.459 120.500 -0.006 0.000 2.091 169 R HA -0.099 4.242 4.340 0.001 0.000 0.238 169 R C 1.119 177.415 176.300 -0.007 0.000 1.136 169 R CA 1.962 58.058 56.100 -0.006 0.000 0.959 169 R CB -0.216 30.081 30.300 -0.005 0.000 0.856 169 R HN 0.133 nan 8.270 nan 0.000 0.437 170 N N 0.212 118.908 118.700 -0.007 0.000 2.459 170 N HA -0.133 4.607 4.740 0.001 0.000 0.181 170 N C 1.370 176.874 175.510 -0.010 0.000 1.046 170 N CA 0.752 53.797 53.050 -0.008 0.000 0.904 170 N CB 0.005 38.487 38.487 -0.007 0.000 0.964 170 N HN 0.390 nan 8.380 nan 0.000 0.444 171 Q N 0.270 120.064 119.800 -0.010 0.000 2.224 171 Q HA 0.025 4.366 4.340 0.001 0.000 0.203 171 Q C 1.277 177.269 176.000 -0.014 0.000 0.970 171 Q CA 1.208 57.003 55.803 -0.012 0.000 0.865 171 Q CB 0.021 28.752 28.738 -0.011 0.000 0.922 171 Q HN 0.392 nan 8.270 nan 0.000 0.445 172 A N -0.795 122.018 122.820 -0.013 0.000 2.275 172 A HA 0.132 4.452 4.320 0.001 0.000 0.212 172 A C 1.709 179.284 177.584 -0.015 0.000 1.201 172 A CA 0.484 52.513 52.037 -0.014 0.000 0.843 172 A CB 0.146 19.139 19.000 -0.011 0.000 0.873 172 A HN 0.283 nan 8.150 nan 0.000 0.492 173 S N -1.162 114.529 115.700 -0.014 0.000 2.497 173 S HA 0.119 4.590 4.470 0.001 0.000 0.218 173 S C 1.558 176.146 174.600 -0.019 0.000 1.023 173 S CA 0.339 58.531 58.200 -0.014 0.000 0.913 173 S CB -0.159 63.035 63.200 -0.010 0.000 0.800 173 S HN 0.463 nan 8.310 nan 0.000 0.505 174 L N 1.710 122.921 121.223 -0.020 0.000 2.095 174 L HA 0.099 4.439 4.340 0.001 0.000 0.204 174 L C 1.868 178.717 176.870 -0.034 0.000 1.080 174 L CA 1.738 56.564 54.840 -0.023 0.000 0.759 174 L CB -0.445 41.602 42.059 -0.020 0.000 0.914 174 L HN 0.186 nan 8.230 nan 0.000 0.439 175 D N -1.238 119.141 120.400 -0.034 0.000 2.092 175 D HA -0.235 4.406 4.640 0.001 0.000 0.193 175 D C 1.883 178.145 176.300 -0.063 0.000 0.994 175 D CA 2.053 56.026 54.000 -0.046 0.000 0.828 175 D CB 0.001 40.778 40.800 -0.037 0.000 0.963 175 D HN 0.354 nan 8.370 nan 0.000 0.450 176 T N -0.052 114.471 114.554 -0.051 0.000 2.881 176 T HA -0.059 4.291 4.350 0.001 0.000 0.270 176 T C 1.589 176.249 174.700 -0.067 0.000 1.068 176 T CA 1.372 63.437 62.100 -0.057 0.000 1.131 176 T CB -0.039 68.811 68.868 -0.030 0.000 0.871 176 T HN 0.113 nan 8.240 nan 0.000 0.479 177 A N -0.300 122.488 122.820 -0.053 0.000 2.251 177 A HA 0.336 4.656 4.320 0.001 0.000 0.209 177 A C 2.012 179.558 177.584 -0.064 0.000 1.187 177 A CA 0.874 52.884 52.037 -0.046 0.000 0.823 177 A CB -0.175 18.808 19.000 -0.027 0.000 0.846 177 A HN 0.429 nan 8.150 nan 0.000 0.486 178 K N -0.036 120.313 120.400 -0.086 0.000 2.262 178 K HA -0.021 4.300 4.320 0.001 0.000 0.200 178 K C 1.698 178.202 176.600 -0.160 0.000 1.058 178 K CA 1.661 57.892 56.287 -0.094 0.000 0.974 178 K CB -0.484 31.973 32.500 -0.072 0.000 0.910 178 K HN 0.287 nan 8.250 nan 0.000 0.484 179 T N -1.674 112.743 114.554 -0.228 0.000 3.308 179 T HA 0.060 4.410 4.350 0.001 0.000 0.255 179 T C 1.004 175.233 174.700 -0.785 0.000 1.162 179 T CA 0.872 62.724 62.100 -0.414 0.000 1.031 179 T CB -0.571 68.070 68.868 -0.379 0.000 0.973 179 T HN 0.269 nan 8.240 nan 0.000 0.544 180 N N -0.534 117.910 118.700 -0.426 0.000 2.414 180 N HA 0.209 4.949 4.740 0.001 0.000 0.177 180 N C 1.180 176.653 175.510 -0.062 0.000 1.062 180 N CA -0.029 52.871 53.050 -0.250 0.000 0.890 180 N CB 0.095 38.558 38.487 -0.040 0.000 1.070 180 N HN 0.151 nan 8.380 nan 0.000 0.454 181 L N 1.018 122.189 121.223 -0.087 0.000 2.554 181 L HA 0.091 4.431 4.340 0.001 0.000 0.226 181 L C 0.665 177.523 176.870 -0.020 0.000 1.137 181 L CA 1.370 56.195 54.840 -0.025 0.000 0.863 181 L CB 0.047 42.087 42.059 -0.030 0.000 0.985 181 L HN 0.015 nan 8.230 nan 0.000 0.451 182 D N -1.793 118.552 120.400 -0.091 0.000 2.339 182 D HA -0.025 4.615 4.640 0.001 0.000 0.217 182 D C 0.748 177.126 176.300 0.130 0.000 1.050 182 D CA 0.405 54.378 54.000 -0.045 0.000 0.856 182 D CB 0.370 41.087 40.800 -0.138 0.000 0.922 182 D HN 0.311 nan 8.370 nan 0.000 0.518 183 Y N 0.048 120.348 120.300 -0.001 0.000 2.467 183 Y HA 0.060 4.611 4.550 0.001 0.000 0.250 183 Y C 2.162 178.062 175.900 -0.001 0.000 1.155 183 Y CA 0.138 58.238 58.100 -0.001 0.000 1.249 183 Y CB -0.117 38.342 38.460 -0.001 0.000 1.146 183 Y HN -0.047 nan 8.280 nan 0.000 0.524 184 T N -2.377 112.268 114.554 0.151 0.000 3.065 184 T HA 0.109 4.460 4.350 0.001 0.000 0.252 184 T C 0.706 175.443 174.700 0.061 0.000 1.099 184 T CA -0.092 62.059 62.100 0.084 0.000 1.063 184 T CB 0.010 68.911 68.868 0.056 0.000 0.948 184 T HN -0.094 nan 8.240 nan 0.000 0.506 185 R N 2.014 122.556 120.500 0.071 0.000 2.287 185 R HA 0.423 4.764 4.340 0.001 0.000 0.327 185 R C -0.524 175.805 176.300 0.049 0.000 1.109 185 R CA -0.428 55.702 56.100 0.050 0.000 1.013 185 R CB -0.016 30.310 30.300 0.044 0.000 1.126 185 R HN 0.441 nan 8.270 nan 0.000 0.503 186 I N 4.298 124.887 120.570 0.031 0.000 2.357 186 I HA -0.015 4.155 4.170 0.001 0.000 0.300 186 I C 0.969 177.096 176.117 0.017 0.000 1.159 186 I CA -0.323 60.989 61.300 0.020 0.000 1.339 186 I CB 0.173 38.177 38.000 0.008 0.000 1.458 186 I HN 0.237 nan 8.210 nan 0.000 0.577 187 V N 3.369 123.296 119.914 0.021 0.000 2.966 187 V HA 0.807 4.928 4.120 0.001 0.000 0.317 187 V C 0.594 176.695 176.094 0.011 0.000 1.070 187 V CA -0.843 61.467 62.300 0.017 0.000 1.008 187 V CB 1.565 33.401 31.823 0.022 0.000 1.070 187 V HN 0.600 nan 8.190 nan 0.000 0.457 188 A N 2.893 125.718 122.820 0.008 0.000 2.407 188 A HA 0.637 4.957 4.320 0.001 0.000 0.248 188 A C -1.197 176.390 177.584 0.005 0.000 1.082 188 A CA -0.794 51.245 52.037 0.004 0.000 0.785 188 A CB -0.016 18.985 19.000 0.002 0.000 1.020 188 A HN 0.911 nan 8.150 nan 0.000 0.489 189 P HA 0.168 nan 4.420 nan 0.000 0.267 189 P C -0.277 177.023 177.300 0.001 0.000 1.289 189 P CA 0.472 63.573 63.100 0.001 0.000 0.866 189 P CB -0.131 31.567 31.700 -0.003 0.000 1.309 190 M N -3.368 116.232 119.600 -0.000 0.000 2.956 190 M HA 0.704 5.184 4.480 0.001 0.000 0.272 190 M C -2.015 174.284 176.300 -0.001 0.000 1.132 190 M CA -1.180 54.119 55.300 -0.000 0.000 0.805 190 M CB 1.495 34.094 32.600 -0.003 0.000 1.639 190 M HN -0.298 nan 8.290 nan 0.000 0.520 191 A N 0.600 123.419 122.820 -0.001 0.000 2.260 191 A HA 0.930 5.251 4.320 0.001 0.000 0.308 191 A C 0.077 177.660 177.584 -0.003 0.000 1.254 191 A CA 0.381 52.417 52.037 -0.001 0.000 0.874 191 A CB 0.088 19.088 19.000 0.001 0.000 1.153 191 A HN 1.366 nan 8.150 nan 0.000 0.527 192 G N 1.159 109.957 108.800 -0.004 0.000 2.694 192 G HA2 0.541 4.502 3.960 0.001 0.000 0.246 192 G HA3 0.541 4.502 3.960 0.001 0.000 0.246 192 G C -1.272 173.625 174.900 -0.005 0.000 1.205 192 G CA -0.506 44.590 45.100 -0.006 0.000 0.891 192 G HN 0.618 nan 8.290 nan 0.000 0.515 193 E N -0.435 119.760 120.200 -0.008 0.000 2.222 193 E HA 0.465 4.816 4.350 0.001 0.000 0.267 193 E C -0.852 175.743 176.600 -0.009 0.000 0.884 193 E CA -0.766 55.630 56.400 -0.007 0.000 0.764 193 E CB 3.071 32.766 29.700 -0.008 0.000 1.169 193 E HN 0.146 nan 8.360 nan 0.000 0.413 194 V N 3.789 123.699 119.914 -0.007 0.000 2.393 194 V HA -0.081 4.039 4.120 0.001 0.000 0.257 194 V C 1.128 177.216 176.094 -0.010 0.000 1.040 194 V CA 0.964 63.259 62.300 -0.008 0.000 1.097 194 V CB 0.077 31.897 31.823 -0.006 0.000 1.101 194 V HN 0.838 nan 8.190 nan 0.000 0.479 195 T N 3.705 118.252 114.554 -0.012 0.000 2.812 195 T HA -0.065 4.285 4.350 0.001 0.000 0.264 195 T C 0.706 175.398 174.700 -0.013 0.000 1.042 195 T CA 1.298 63.389 62.100 -0.014 0.000 1.140 195 T CB 0.062 68.919 68.868 -0.018 0.000 0.870 195 T HN 0.706 nan 8.240 nan 0.000 0.445 196 Q N -0.768 119.024 119.800 -0.012 0.000 2.527 196 Q HA 0.459 4.799 4.340 0.001 0.000 0.280 196 Q C -2.175 173.819 176.000 -0.010 0.000 0.977 196 Q CA -0.540 55.257 55.803 -0.011 0.000 0.837 196 Q CB 1.548 30.278 28.738 -0.013 0.000 1.454 196 Q HN 0.239 nan 8.270 nan 0.000 0.387 197 I N 3.057 123.622 120.570 -0.009 0.000 2.502 197 I HA 0.189 4.360 4.170 0.001 0.000 0.276 197 I C 1.152 177.264 176.117 -0.008 0.000 1.057 197 I CA -0.326 60.970 61.300 -0.008 0.000 1.163 197 I CB 1.411 39.408 38.000 -0.006 0.000 1.288 197 I HN 0.837 nan 8.210 nan 0.000 0.479 198 T N -0.005 114.544 114.554 -0.009 0.000 3.055 198 T HA 0.021 4.371 4.350 0.001 0.000 0.265 198 T C 0.829 175.525 174.700 -0.008 0.000 1.111 198 T CA 0.767 62.862 62.100 -0.009 0.000 1.118 198 T CB -0.047 68.815 68.868 -0.010 0.000 0.909 198 T HN 0.387 nan 8.240 nan 0.000 0.501 199 T N 2.824 117.374 114.554 -0.007 0.000 2.791 199 T HA 0.635 4.986 4.350 0.001 0.000 0.288 199 T C -0.442 174.255 174.700 -0.005 0.000 0.999 199 T CA -0.711 61.385 62.100 -0.007 0.000 0.952 199 T CB 0.994 69.858 68.868 -0.007 0.000 0.938 199 T HN 0.266 nan 8.240 nan 0.000 0.444 200 L N 2.113 123.334 121.223 -0.004 0.000 2.358 200 L HA 0.548 4.888 4.340 0.001 0.000 0.268 200 L C 0.772 177.641 176.870 -0.002 0.000 1.032 200 L CA -1.265 53.574 54.840 -0.003 0.000 0.805 200 L CB 0.789 42.846 42.059 -0.003 0.000 1.253 200 L HN 0.500 nan 8.230 nan 0.000 0.452 201 Q N 0.393 120.192 119.800 -0.001 0.000 2.247 201 Q HA 0.254 4.594 4.340 0.001 0.000 0.288 201 Q C 0.734 176.733 176.000 -0.000 0.000 1.079 201 Q CA 1.193 56.996 55.803 -0.000 0.000 0.932 201 Q CB 0.308 29.046 28.738 0.000 0.000 1.133 201 Q HN 0.866 nan 8.270 nan 0.000 0.377 202 G N 2.861 111.661 108.800 0.000 0.000 2.391 202 G HA2 -0.230 3.731 3.960 0.001 0.000 0.204 202 G HA3 -0.230 3.731 3.960 0.001 0.000 0.204 202 G C -0.033 174.867 174.900 -0.000 0.000 1.012 202 G CA -0.204 44.896 45.100 0.000 0.000 0.651 202 G HN 0.593 nan 8.290 nan 0.000 0.494 203 Q N 1.300 121.100 119.800 -0.001 0.000 2.373 203 Q HA 0.519 4.859 4.340 0.001 0.000 0.255 203 Q C -0.165 175.835 176.000 -0.001 0.000 0.980 203 Q CA 0.547 56.349 55.803 -0.002 0.000 0.882 203 Q CB 0.707 29.444 28.738 -0.003 0.000 1.249 203 Q HN 0.267 nan 8.270 nan 0.000 0.438 204 T N 1.400 115.953 114.554 -0.001 0.000 2.845 204 T HA 0.409 4.759 4.350 0.001 0.000 0.288 204 T C -0.737 173.962 174.700 -0.002 0.000 0.980 204 T CA -0.535 61.564 62.100 -0.001 0.000 1.071 204 T CB 0.951 69.819 68.868 -0.000 0.000 0.941 204 T HN 0.236 nan 8.240 nan 0.000 0.487 205 V N 4.065 123.977 119.914 -0.002 0.000 2.443 205 V HA 0.532 4.653 4.120 0.001 0.000 0.293 205 V C -0.700 175.391 176.094 -0.005 0.000 1.021 205 V CA -0.805 61.492 62.300 -0.005 0.000 0.848 205 V CB 1.524 33.343 31.823 -0.007 0.000 0.998 205 V HN 0.802 nan 8.190 nan 0.000 0.424 206 I N 4.623 125.189 120.570 -0.006 0.000 2.410 206 I HA 0.703 4.874 4.170 0.001 0.000 0.286 206 I C 0.751 176.862 176.117 -0.010 0.000 1.009 206 I CA 0.137 61.434 61.300 -0.006 0.000 1.111 206 I CB 1.880 39.878 38.000 -0.003 0.000 1.262 206 I HN 0.593 nan 8.210 nan 0.000 0.443 207 A N 6.089 128.902 122.820 -0.013 0.000 2.220 207 A HA 0.406 4.726 4.320 0.001 0.000 0.211 207 A C 2.174 179.748 177.584 -0.016 0.000 1.176 207 A CA 0.738 52.763 52.037 -0.019 0.000 0.834 207 A CB -0.519 18.462 19.000 -0.030 0.000 0.868 207 A HN 1.034 nan 8.150 nan 0.000 0.488 208 A N -0.335 122.479 122.820 -0.010 0.000 1.942 208 A HA -0.330 3.991 4.320 0.001 0.000 0.227 208 A C 1.629 179.208 177.584 -0.009 0.000 1.445 208 A CA 2.517 54.550 52.037 -0.007 0.000 0.704 208 A CB -0.397 18.601 19.000 -0.003 0.000 0.841 208 A HN 0.496 nan 8.150 nan 0.000 0.495 209 Q N -2.423 117.371 119.800 -0.009 0.000 2.106 209 Q HA 0.529 4.869 4.340 0.001 0.000 0.273 209 Q C -0.646 175.348 176.000 -0.011 0.000 0.853 209 Q CA 0.310 56.108 55.803 -0.009 0.000 1.118 209 Q CB 1.199 29.933 28.738 -0.007 0.000 1.240 209 Q HN 0.674 nan 8.270 nan 0.000 0.445 210 Q N -0.476 119.315 119.800 -0.015 0.000 3.004 210 Q HA 0.508 4.849 4.340 0.001 0.000 0.201 210 Q C -1.760 174.228 176.000 -0.021 0.000 0.932 210 Q CA -0.006 55.787 55.803 -0.016 0.000 1.222 210 Q CB 0.610 29.340 28.738 -0.013 0.000 1.718 210 Q HN 0.260 nan 8.270 nan 0.000 0.591 211 A N 5.527 128.331 122.820 -0.026 0.000 2.450 211 A HA 0.648 4.969 4.320 0.001 0.000 0.255 211 A C -1.884 175.684 177.584 -0.027 0.000 1.096 211 A CA -0.548 51.469 52.037 -0.033 0.000 0.778 211 A CB -0.223 18.753 19.000 -0.040 0.000 1.031 211 A HN 0.626 nan 8.150 nan 0.000 0.494 212 P HA 0.106 nan 4.420 nan 0.000 0.282 212 P C -0.786 176.501 177.300 -0.022 0.000 1.286 212 P CA -0.487 62.600 63.100 -0.022 0.000 0.777 212 P CB 0.581 32.269 31.700 -0.020 0.000 1.184 213 N N -0.611 118.078 118.700 -0.018 0.000 2.577 213 N HA 0.231 4.972 4.740 0.001 0.000 0.275 213 N C 0.270 175.771 175.510 -0.015 0.000 1.091 213 N CA -0.474 52.566 53.050 -0.017 0.000 0.843 213 N CB 0.678 39.156 38.487 -0.015 0.000 1.295 213 N HN 0.007 nan 8.380 nan 0.000 0.530 214 I N 3.211 123.772 120.570 -0.015 0.000 2.404 214 I HA 0.140 4.311 4.170 0.001 0.000 0.231 214 I C 0.809 176.919 176.117 -0.011 0.000 1.064 214 I CA 0.730 62.023 61.300 -0.012 0.000 1.383 214 I CB -0.268 37.725 38.000 -0.011 0.000 1.171 214 I HN 0.549 nan 8.210 nan 0.000 0.422 215 L N -2.453 118.763 121.223 -0.011 0.000 2.301 215 L HA 0.744 5.084 4.340 0.001 0.000 0.249 215 L C -0.694 176.169 176.870 -0.012 0.000 1.069 215 L CA -0.615 54.218 54.840 -0.010 0.000 0.865 215 L CB 2.091 44.145 42.059 -0.008 0.000 1.467 215 L HN 0.129 nan 8.230 nan 0.000 0.419 216 T N 0.700 115.246 114.554 -0.012 0.000 2.881 216 T HA 0.650 5.001 4.350 0.001 0.000 0.290 216 T C -0.984 173.708 174.700 -0.013 0.000 1.000 216 T CA -0.370 61.721 62.100 -0.014 0.000 0.978 216 T CB 1.319 70.177 68.868 -0.016 0.000 0.997 216 T HN 0.470 nan 8.240 nan 0.000 0.443 217 L N 3.090 124.305 121.223 -0.013 0.000 2.335 217 L HA 1.027 5.367 4.340 0.001 0.000 0.268 217 L C 0.142 177.003 176.870 -0.016 0.000 1.016 217 L CA -0.544 54.289 54.840 -0.013 0.000 0.805 217 L CB 1.574 43.627 42.059 -0.010 0.000 1.311 217 L HN 1.044 nan 8.230 nan 0.000 0.456 218 A N 0.085 122.896 122.820 -0.016 0.000 2.573 218 A HA 0.464 4.785 4.320 0.001 0.000 0.299 218 A C -1.820 175.753 177.584 -0.017 0.000 1.060 218 A CA -0.649 51.377 52.037 -0.020 0.000 0.736 218 A CB 0.982 19.968 19.000 -0.025 0.000 1.280 218 A HN 0.530 nan 8.150 nan 0.000 0.401 219 D N 2.457 122.846 120.400 -0.018 0.000 2.277 219 D HA 0.491 5.132 4.640 0.001 0.000 0.249 219 D C 0.658 176.947 176.300 -0.019 0.000 1.134 219 D CA -0.343 53.648 54.000 -0.015 0.000 0.863 219 D CB 0.863 41.655 40.800 -0.013 0.000 1.143 219 D HN 0.358 nan 8.370 nan 0.000 0.458 220 M N 1.864 121.455 119.600 -0.015 0.000 2.421 220 M HA 0.012 4.493 4.480 0.001 0.000 0.258 220 M C 1.764 178.058 176.300 -0.010 0.000 1.122 220 M CA -0.042 55.248 55.300 -0.017 0.000 1.078 220 M CB -0.744 31.848 32.600 -0.014 0.000 1.380 220 M HN 0.227 nan 8.290 nan 0.000 0.499 221 S N 2.324 118.022 115.700 -0.003 0.000 2.521 221 S HA -0.119 4.352 4.470 0.001 0.000 0.246 221 S C 1.144 175.748 174.600 0.006 0.000 1.059 221 S CA 1.599 59.803 58.200 0.005 0.000 1.302 221 S CB -0.766 62.437 63.200 0.006 0.000 1.216 221 S HN 0.577 nan 8.310 nan 0.000 0.421 222 A N 2.322 125.142 122.820 0.001 0.000 2.328 222 A HA 0.593 4.914 4.320 0.001 0.000 0.284 222 A C 0.344 177.913 177.584 -0.025 0.000 1.160 222 A CA -0.416 51.620 52.037 -0.002 0.000 0.818 222 A CB 0.098 19.099 19.000 0.002 0.000 1.087 222 A HN 0.326 nan 8.150 nan 0.000 0.504 223 M N 1.231 120.805 119.600 -0.043 0.000 2.634 223 M HA 0.618 5.098 4.480 0.001 0.000 0.251 223 M C -0.343 175.882 176.300 -0.124 0.000 1.092 223 M CA -0.338 54.913 55.300 -0.081 0.000 1.015 223 M CB 0.430 32.974 32.600 -0.094 0.000 1.427 223 M HN 0.566 nan 8.290 nan 0.000 0.580 224 L N -0.211 120.908 121.223 -0.173 0.000 2.424 224 L HA 0.575 4.916 4.340 0.001 0.000 0.258 224 L C -1.356 175.320 176.870 -0.323 0.000 0.995 224 L CA -0.752 53.955 54.840 -0.221 0.000 0.821 224 L CB 2.751 44.719 42.059 -0.151 0.000 1.383 224 L HN 0.300 nan 8.230 nan 0.000 0.410 225 V N 1.815 121.484 119.914 -0.407 0.000 2.383 225 V HA 0.201 4.322 4.120 0.001 0.000 0.261 225 V C -0.246 175.752 176.094 -0.160 0.000 0.987 225 V CA -0.866 61.170 62.300 -0.440 0.000 0.853 225 V CB 0.818 32.059 31.823 -0.970 0.000 1.095 225 V HN 0.617 nan 8.190 nan 0.000 0.461 226 K N 3.062 123.359 120.400 -0.171 0.000 2.315 226 K HA 0.432 4.752 4.320 0.001 0.000 0.281 226 K C 0.559 177.199 176.600 0.068 0.000 1.086 226 K CA 0.218 56.432 56.287 -0.122 0.000 1.042 226 K CB 0.619 32.777 32.500 -0.570 0.000 0.949 226 K HN 0.706 nan 8.250 nan 0.000 0.450 227 A N 3.900 126.835 122.820 0.192 0.000 2.309 227 A HA 0.141 4.462 4.320 0.001 0.000 0.298 227 A C -0.272 177.420 177.584 0.180 0.000 1.165 227 A CA -0.659 51.468 52.037 0.150 0.000 0.821 227 A CB 0.454 19.513 19.000 0.098 0.000 1.102 227 A HN 0.701 nan 8.150 nan 0.000 0.500 228 Q N 1.324 121.146 119.800 0.037 0.000 2.441 228 Q HA 0.363 4.704 4.340 0.001 0.000 0.234 228 Q C -0.537 175.412 176.000 -0.085 0.000 1.078 228 Q CA -0.237 55.488 55.803 -0.131 0.000 0.907 228 Q CB 1.229 29.711 28.738 -0.427 0.000 1.269 228 Q HN 0.578 nan 8.270 nan 0.000 0.502 229 V N 1.786 121.751 119.914 0.084 0.000 2.313 229 V HA 0.342 4.462 4.120 0.001 0.000 0.278 229 V C 0.009 176.293 176.094 0.317 0.000 1.017 229 V CA -0.475 61.916 62.300 0.150 0.000 0.823 229 V CB 1.438 33.309 31.823 0.079 0.000 1.010 229 V HN 0.683 nan 8.190 nan 0.000 0.443 230 S N 3.829 119.800 115.700 0.452 0.000 2.537 230 S HA -0.038 4.432 4.470 0.001 0.000 0.280 230 S C 1.478 176.169 174.600 0.151 0.000 1.335 230 S CA 0.860 59.220 58.200 0.267 0.000 1.025 230 S CB 0.538 63.802 63.200 0.107 0.000 0.836 230 S HN 1.106 nan 8.310 nan 0.000 0.523 231 E N 2.914 123.172 120.200 0.097 0.000 2.153 231 E HA -0.123 4.227 4.350 0.001 0.000 0.194 231 E C 1.853 178.447 176.600 -0.011 0.000 0.988 231 E CA 1.205 57.701 56.400 0.160 0.000 0.811 231 E CB -0.500 29.297 29.700 0.161 0.000 0.746 231 E HN 0.667 nan 8.360 nan 0.000 0.466 232 A N 2.036 124.829 122.820 -0.044 0.000 2.186 232 A HA -0.154 4.167 4.320 0.001 0.000 0.219 232 A C 0.675 178.195 177.584 -0.107 0.000 1.159 232 A CA 1.514 53.510 52.037 -0.067 0.000 0.680 232 A CB -0.228 18.745 19.000 -0.046 0.000 0.787 232 A HN 0.544 nan 8.150 nan 0.000 0.467 233 D N -2.597 117.745 120.400 -0.097 0.000 3.216 233 D HA 0.144 4.784 4.640 0.001 0.000 0.348 233 D C 0.221 176.447 176.300 -0.122 0.000 1.407 233 D CA 0.044 53.949 54.000 -0.158 0.000 0.744 233 D CB -0.443 40.348 40.800 -0.016 0.000 1.264 233 D HN 0.038 nan 8.370 nan 0.000 0.543 234 V N -0.144 119.674 119.914 -0.161 0.000 2.949 234 V HA 0.135 4.255 4.120 0.001 0.000 0.245 234 V C 1.498 177.492 176.094 -0.167 0.000 1.086 234 V CA 0.368 62.575 62.300 -0.154 0.000 1.097 234 V CB 0.033 31.679 31.823 -0.296 0.000 0.762 234 V HN 0.242 nan 8.190 nan 0.000 0.470 235 I N 0.303 120.742 120.570 -0.217 0.000 3.334 235 I HA -0.073 4.097 4.170 0.001 0.000 0.282 235 I C 1.860 177.994 176.117 0.027 0.000 1.313 235 I CA 1.512 62.735 61.300 -0.129 0.000 1.396 235 I CB -0.722 37.197 38.000 -0.134 0.000 1.054 235 I HN 0.479 nan 8.210 nan 0.000 0.495 236 H N -1.706 117.336 119.070 -0.046 0.000 2.595 236 H HA 0.201 4.757 4.556 0.001 0.000 0.265 236 H C 0.351 175.660 175.328 -0.031 0.000 0.953 236 H CA -0.574 55.456 56.048 -0.031 0.000 1.197 236 H CB 0.543 30.292 29.762 -0.021 0.000 1.438 236 H HN 0.087 nan 8.280 nan 0.000 0.531 237 L N 3.050 124.316 121.223 0.072 0.000 2.385 237 L HA 0.123 4.464 4.340 0.001 0.000 0.281 237 L C -0.511 176.363 176.870 0.007 0.000 1.106 237 L CA 0.107 54.960 54.840 0.021 0.000 0.856 237 L CB 0.107 42.161 42.059 -0.008 0.000 1.186 237 L HN -0.055 nan 8.230 nan 0.000 0.453 238 K N 6.238 126.644 120.400 0.009 0.000 2.345 238 K HA 0.482 4.802 4.320 0.001 0.000 0.255 238 K C -2.531 174.073 176.600 0.007 0.000 0.934 238 K CA -1.971 54.320 56.287 0.007 0.000 0.801 238 K CB 1.576 34.083 32.500 0.011 0.000 1.137 238 K HN 0.290 nan 8.250 nan 0.000 0.424 239 P HA -0.086 nan 4.420 nan 0.000 0.261 239 P C 0.663 177.976 177.300 0.022 0.000 1.173 239 P CA 1.190 64.301 63.100 0.020 0.000 0.760 239 P CB 0.298 32.011 31.700 0.022 0.000 0.783 240 G N 1.479 110.296 108.800 0.029 0.000 2.159 240 G HA2 -0.202 3.758 3.960 0.001 0.000 0.227 240 G HA3 -0.202 3.758 3.960 0.001 0.000 0.227 240 G C -0.027 174.890 174.900 0.030 0.000 0.986 240 G CA -0.470 44.651 45.100 0.034 0.000 0.651 240 G HN 0.557 nan 8.290 nan 0.000 0.523 241 Q N 0.428 120.237 119.800 0.014 0.000 2.260 241 Q HA 0.571 4.911 4.340 0.001 0.000 0.242 241 Q C 1.140 177.148 176.000 0.013 0.000 0.932 241 Q CA -0.642 55.168 55.803 0.012 0.000 0.891 241 Q CB 0.954 29.691 28.738 -0.003 0.000 1.222 241 Q HN 0.216 nan 8.270 nan 0.000 0.453 242 K N 1.469 121.899 120.400 0.050 0.000 2.582 242 K HA -0.045 4.275 4.320 0.001 0.000 0.222 242 K C -0.103 176.547 176.600 0.084 0.000 0.675 242 K CA 1.420 57.772 56.287 0.109 0.000 0.858 242 K CB -0.746 31.858 32.500 0.174 0.000 0.289 242 K HN 0.909 nan 8.250 nan 0.000 1.046 243 A N -1.480 121.429 122.820 0.150 0.000 2.435 243 A HA 0.124 4.444 4.320 0.001 0.000 0.686 243 A C -0.803 176.996 177.584 0.359 0.000 0.138 243 A CA 0.213 52.255 52.037 0.008 0.000 0.024 243 A CB -1.645 17.092 19.000 -0.438 0.000 3.974 243 A HN 0.691 nan 8.150 nan 0.000 0.548 244 W N 0.325 121.783 121.300 0.264 0.000 3.074 244 W HA 0.799 5.459 4.660 0.001 0.000 0.332 244 W C -0.994 175.916 176.519 0.652 0.000 1.253 244 W CA -1.046 56.561 57.345 0.436 0.000 1.180 244 W CB 0.433 30.005 29.460 0.186 0.000 1.445 244 W HN 1.474 nan 8.180 nan 0.000 0.573 245 F N -0.722 119.590 119.950 0.605 0.000 2.654 245 F HA 0.683 5.211 4.527 0.001 0.000 0.308 245 F C 0.281 176.333 175.800 0.420 0.000 1.108 245 F CA -0.616 57.648 58.000 0.439 0.000 0.957 245 F CB 1.287 40.478 39.000 0.317 0.000 1.309 245 F HN 0.515 nan 8.300 nan 0.000 0.446 246 T N -0.905 113.848 114.554 0.331 0.000 3.564 246 T HA 0.649 5.000 4.350 0.001 0.000 0.266 246 T C 0.136 174.945 174.700 0.182 0.000 1.106 246 T CA 0.720 62.948 62.100 0.213 0.000 1.134 246 T CB 0.806 69.805 68.868 0.218 0.000 2.476 246 T HN 1.715 nan 8.240 nan 0.000 0.471 247 V N -0.684 119.318 119.914 0.147 0.000 5.652 247 V HA 0.268 4.388 4.120 0.001 0.000 0.776 247 V C 0.772 176.910 176.094 0.074 0.000 2.208 247 V CA -0.828 61.534 62.300 0.104 0.000 3.979 247 V CB -0.973 30.882 31.823 0.052 0.000 0.393 247 V HN 0.833 nan 8.190 nan 0.000 0.608 248 L N 0.544 121.812 121.223 0.075 0.000 4.318 248 L HA -0.264 4.077 4.340 0.001 0.000 0.053 248 L C 1.746 178.646 176.870 0.050 0.000 3.708 248 L CA 2.667 57.539 54.840 0.053 0.000 1.241 248 L CB -1.849 40.231 42.059 0.036 0.000 3.179 248 L HN 1.070 nan 8.230 nan 0.000 0.854 249 G N 1.249 110.072 108.800 0.039 0.000 2.305 249 G HA2 0.269 4.229 3.960 0.001 0.000 0.281 249 G HA3 0.269 4.229 3.960 0.001 0.000 0.281 249 G C 0.118 175.045 174.900 0.046 0.000 1.085 249 G CA 1.227 46.349 45.100 0.037 0.000 1.211 249 G HN 0.888 nan 8.290 nan 0.000 0.421 250 D N 1.439 121.868 120.400 0.048 0.000 3.826 250 D HA -0.121 4.519 4.640 0.001 0.000 0.233 250 D C 0.353 176.696 176.300 0.071 0.000 1.047 250 D CA 0.148 54.181 54.000 0.055 0.000 1.052 250 D CB -0.938 39.897 40.800 0.058 0.000 0.840 250 D HN 0.559 nan 8.370 nan 0.000 0.389 251 Q N 2.377 122.218 119.800 0.068 0.000 3.135 251 Q HA 0.594 4.935 4.340 0.001 0.000 0.344 251 Q C -0.205 175.843 176.000 0.080 0.000 1.321 251 Q CA -0.593 55.261 55.803 0.086 0.000 1.050 251 Q CB 0.560 29.347 28.738 0.082 0.000 1.498 251 Q HN 0.384 nan 8.270 nan 0.000 0.503 252 L N 0.301 121.567 121.223 0.071 0.000 2.986 252 L HA 0.149 4.490 4.340 0.001 0.000 0.224 252 L C 0.005 176.885 176.870 0.016 0.000 1.096 252 L CA 0.577 55.444 54.840 0.044 0.000 1.139 252 L CB 0.966 43.043 42.059 0.030 0.000 1.347 252 L HN 0.435 nan 8.230 nan 0.000 0.651 253 T N -0.923 113.638 114.554 0.012 0.000 3.200 253 T HA 0.316 4.666 4.350 0.001 0.000 0.259 253 T C 0.535 175.145 174.700 -0.149 0.000 0.855 253 T CA 0.527 62.596 62.100 -0.052 0.000 0.865 253 T CB 0.218 69.088 68.868 0.003 0.000 1.270 253 T HN 0.344 nan 8.240 nan 0.000 0.563 254 R N 0.396 120.865 120.500 -0.051 0.000 1.470 254 R HA -0.163 4.177 4.340 0.001 0.000 0.352 254 R C -1.853 174.247 176.300 -0.333 0.000 1.354 254 R CA 0.656 56.715 56.100 -0.069 0.000 1.395 254 R CB -0.452 29.802 30.300 -0.077 0.000 3.779 254 R HN 0.483 nan 8.270 nan 0.000 0.415 255 Y N 1.403 121.513 120.300 -0.318 0.000 2.326 255 Y HA 0.260 4.810 4.550 0.001 0.000 0.331 255 Y C 0.601 176.504 175.900 0.006 0.000 0.962 255 Y CA -0.806 57.093 58.100 -0.334 0.000 1.167 255 Y CB 1.853 39.756 38.460 -0.928 0.000 1.148 255 Y HN 0.540 nan 8.280 nan 0.000 0.463 256 E N 1.409 121.715 120.200 0.177 0.000 2.620 256 E HA 0.715 5.066 4.350 0.001 0.000 0.255 256 E C -0.261 176.628 176.600 0.481 0.000 1.346 256 E CA 0.197 56.769 56.400 0.286 0.000 1.013 256 E CB 0.781 30.557 29.700 0.127 0.000 1.131 256 E HN 0.840 nan 8.360 nan 0.000 0.608 257 G N 0.816 109.888 108.800 0.454 0.000 2.220 257 G HA2 0.180 4.141 3.960 0.001 0.000 0.232 257 G HA3 0.180 4.141 3.960 0.001 0.000 0.232 257 G C -1.755 173.396 174.900 0.419 0.000 1.680 257 G CA -1.002 44.434 45.100 0.559 0.000 0.922 257 G HN 0.258 nan 8.290 nan 0.000 0.723 258 Q N 1.296 121.266 119.800 0.284 0.000 2.241 258 Q HA 0.678 5.019 4.340 0.001 0.000 0.254 258 Q C 0.967 177.062 176.000 0.159 0.000 0.917 258 Q CA -0.643 55.250 55.803 0.149 0.000 0.919 258 Q CB 1.814 30.622 28.738 0.116 0.000 1.237 258 Q HN 0.658 nan 8.270 nan 0.000 0.434 259 I N 2.424 123.012 120.570 0.029 0.000 2.892 259 I HA -0.099 4.072 4.170 0.001 0.000 0.287 259 I C 1.073 177.251 176.117 0.101 0.000 1.205 259 I CA 0.651 61.987 61.300 0.061 0.000 1.409 259 I CB 0.510 38.488 38.000 -0.037 0.000 1.367 259 I HN 0.781 nan 8.210 nan 0.000 0.597 260 K N 1.403 121.874 120.400 0.119 0.000 2.614 260 K HA 0.365 4.685 4.320 0.001 0.000 0.198 260 K C -0.914 175.732 176.600 0.077 0.000 1.338 260 K CA -0.416 55.925 56.287 0.090 0.000 1.066 260 K CB 0.542 33.100 32.500 0.097 0.000 1.119 260 K HN 0.463 nan 8.250 nan 0.000 0.609 261 D N 0.122 120.574 120.400 0.086 0.000 2.599 261 D HA 0.567 5.207 4.640 0.001 0.000 0.252 261 D C -1.808 174.540 176.300 0.080 0.000 1.232 261 D CA -0.532 53.514 54.000 0.077 0.000 0.819 261 D CB 2.728 43.577 40.800 0.082 0.000 1.401 261 D HN -0.057 nan 8.370 nan 0.000 0.429 262 V N 1.620 121.580 119.914 0.077 0.000 2.882 262 V HA 0.286 4.407 4.120 0.001 0.000 0.295 262 V C -0.918 175.236 176.094 0.099 0.000 1.273 262 V CA -0.690 61.660 62.300 0.083 0.000 0.949 262 V CB 1.916 33.758 31.823 0.032 0.000 1.071 262 V HN 0.485 nan 8.190 nan 0.000 0.432 263 L N 7.041 128.359 121.223 0.158 0.000 2.257 263 L HA 0.399 4.739 4.340 0.001 0.000 0.290 263 L C -0.968 176.013 176.870 0.185 0.000 1.044 263 L CA -1.475 53.467 54.840 0.170 0.000 0.810 263 L CB 1.890 44.088 42.059 0.231 0.000 1.193 263 L HN 0.493 nan 8.230 nan 0.000 0.425 264 P HA -0.102 nan 4.420 nan 0.000 0.221 264 P C 0.365 177.777 177.300 0.187 0.000 1.145 264 P CA 0.815 63.992 63.100 0.129 0.000 0.795 264 P CB -0.185 31.559 31.700 0.074 0.000 0.775 265 T N 0.237 114.885 114.554 0.156 0.000 2.733 265 T HA 0.440 4.790 4.350 0.001 0.000 0.294 265 T C -2.122 172.616 174.700 0.064 0.000 0.956 265 T CA -1.889 60.274 62.100 0.106 0.000 0.987 265 T CB 1.364 70.280 68.868 0.081 0.000 0.920 265 T HN 0.098 nan 8.240 nan 0.000 0.470 266 P HA 0.506 nan 4.420 nan 0.000 0.297 266 P C -0.840 176.327 177.300 -0.222 0.000 1.307 266 P CA -0.579 62.311 63.100 -0.351 0.000 0.773 266 P CB 1.003 32.281 31.700 -0.705 0.000 1.265 267 E N -0.636 119.402 120.200 -0.270 0.000 2.311 267 E HA 0.276 4.626 4.350 0.001 0.000 0.281 267 E C -0.944 175.594 176.600 -0.104 0.000 0.905 267 E CA -0.853 55.469 56.400 -0.131 0.000 0.778 267 E CB 1.304 30.962 29.700 -0.070 0.000 1.240 267 E HN 0.331 nan 8.360 nan 0.000 0.410 268 K N 1.658 122.014 120.400 -0.074 0.000 2.218 268 K HA 0.531 4.852 4.320 0.001 0.000 0.276 268 K C -0.932 175.685 176.600 0.027 0.000 1.022 268 K CA -0.691 55.559 56.287 -0.061 0.000 0.946 268 K CB 1.519 33.976 32.500 -0.072 0.000 1.000 268 K HN 0.135 nan 8.250 nan 0.000 0.468 269 V N 3.922 123.886 119.914 0.084 0.000 2.462 269 V HA 0.148 4.269 4.120 0.001 0.000 0.288 269 V C -0.529 175.628 176.094 0.104 0.000 1.020 269 V CA -0.917 61.473 62.300 0.151 0.000 0.857 269 V CB 0.633 32.659 31.823 0.338 0.000 1.013 269 V HN 1.079 nan 8.190 nan 0.000 0.431 270 N N 2.939 121.669 118.700 0.050 0.000 2.936 270 N HA -0.200 4.540 4.740 0.001 0.000 0.236 270 N C -0.052 175.456 175.510 -0.003 0.000 0.930 270 N CA 1.145 54.211 53.050 0.026 0.000 0.966 270 N CB -1.046 37.466 38.487 0.041 0.000 1.090 270 N HN 0.955 nan 8.380 nan 0.000 0.592 271 D N -1.457 118.931 120.400 -0.020 0.000 2.892 271 D HA 0.079 4.719 4.640 0.001 0.000 0.224 271 D C -0.482 175.763 176.300 -0.090 0.000 1.057 271 D CA 1.145 55.115 54.000 -0.049 0.000 0.779 271 D CB -1.451 39.326 40.800 -0.037 0.000 1.069 271 D HN 0.804 nan 8.370 nan 0.000 0.441 272 A N 0.870 123.609 122.820 -0.135 0.000 2.476 272 A HA 0.615 4.936 4.320 0.001 0.000 0.280 272 A C -0.175 177.129 177.584 -0.468 0.000 1.081 272 A CA -0.730 51.139 52.037 -0.280 0.000 0.753 272 A CB 0.887 19.717 19.000 -0.283 0.000 1.248 272 A HN 0.405 nan 8.150 nan 0.000 0.424 273 I N 3.012 123.315 120.570 -0.445 0.000 2.598 273 I HA 0.455 4.626 4.170 0.001 0.000 0.284 273 I C -0.848 174.820 176.117 -0.748 0.000 1.140 273 I CA 0.242 61.246 61.300 -0.493 0.000 1.420 273 I CB 0.059 37.826 38.000 -0.389 0.000 1.387 273 I HN 0.566 nan 8.210 nan 0.000 0.553 274 F N 6.685 126.386 119.950 -0.415 0.000 2.695 274 F HA 0.639 5.166 4.527 0.001 0.000 0.392 274 F C -0.934 174.449 175.800 -0.696 0.000 1.209 274 F CA -0.535 57.231 58.000 -0.391 0.000 1.138 274 F CB 0.775 39.592 39.000 -0.305 0.000 1.557 274 F HN 0.268 nan 8.300 nan 0.000 0.496 275 Y N -1.421 118.859 120.300 -0.034 0.000 2.474 275 Y HA 0.344 4.894 4.550 0.001 0.000 0.326 275 Y C -1.454 174.328 175.900 -0.196 0.000 1.160 275 Y CA -1.269 56.740 58.100 -0.152 0.000 1.056 275 Y CB 0.919 39.350 38.460 -0.047 0.000 1.330 275 Y HN 0.213 nan 8.280 nan 0.000 0.447 276 Y N 1.740 122.157 120.300 0.195 0.000 2.309 276 Y HA 0.648 5.198 4.550 0.001 0.000 0.327 276 Y C 0.355 176.317 175.900 0.103 0.000 1.172 276 Y CA -0.789 57.375 58.100 0.107 0.000 1.280 276 Y CB 1.116 39.614 38.460 0.063 0.000 1.234 276 Y HN 0.595 nan 8.280 nan 0.000 0.512 277 A N 4.653 127.627 122.820 0.256 0.000 2.365 277 A HA 0.884 5.204 4.320 0.001 0.000 0.318 277 A C -0.528 177.173 177.584 0.195 0.000 1.091 277 A CA -0.976 51.156 52.037 0.158 0.000 0.763 277 A CB 1.244 20.290 19.000 0.077 0.000 1.248 277 A HN 0.814 nan 8.150 nan 0.000 0.442 278 R N 0.362 120.977 120.500 0.192 0.000 2.837 278 R HA 0.793 5.133 4.340 0.001 0.000 0.271 278 R C -1.515 175.035 176.300 0.417 0.000 0.993 278 R CA -0.498 55.771 56.100 0.283 0.000 0.931 278 R CB 2.017 32.401 30.300 0.139 0.000 1.206 278 R HN 0.785 nan 8.270 nan 0.000 0.474 279 F N -1.836 118.107 119.950 -0.011 0.000 2.711 279 F HA 0.529 5.056 4.527 0.000 0.000 0.313 279 F C -1.047 174.766 175.800 0.021 0.000 1.141 279 F CA -1.616 56.397 58.000 0.023 0.000 0.941 279 F CB 1.050 40.084 39.000 0.057 0.000 1.349 279 F HN 0.334 nan 8.300 nan 0.000 0.464 280 E N 0.765 121.027 120.200 0.103 0.000 2.183 280 E HA 0.637 4.988 4.350 0.001 0.000 0.271 280 E C -1.628 174.978 176.600 0.011 0.000 0.919 280 E CA -1.151 55.238 56.400 -0.018 0.000 0.781 280 E CB 2.830 32.551 29.700 0.035 0.000 1.140 280 E HN 0.593 nan 8.360 nan 0.000 0.402 281 V N 4.842 124.737 119.914 -0.032 0.000 2.577 281 V HA 0.438 4.559 4.120 0.001 0.000 0.303 281 V C -2.630 173.514 176.094 0.083 0.000 1.042 281 V CA -2.363 59.996 62.300 0.098 0.000 0.872 281 V CB 2.115 34.060 31.823 0.205 0.000 0.998 281 V HN 0.524 nan 8.190 nan 0.000 0.423 282 P HA 0.326 nan 4.420 nan 0.000 0.279 282 P C -1.045 176.316 177.300 0.103 0.000 1.239 282 P CA -0.025 63.124 63.100 0.081 0.000 0.789 282 P CB 0.353 32.096 31.700 0.072 0.000 0.933 283 N N 3.263 122.002 118.700 0.065 0.000 2.841 283 N HA 0.158 4.899 4.740 0.001 0.000 0.257 283 N C -1.530 174.008 175.510 0.046 0.000 1.396 283 N CA -1.833 51.257 53.050 0.066 0.000 0.823 283 N CB 0.920 39.426 38.487 0.032 0.000 1.162 283 N HN 0.229 nan 8.380 nan 0.000 0.503 284 P HA -0.120 nan 4.420 nan 0.000 0.221 284 P C -0.024 177.294 177.300 0.029 0.000 1.150 284 P CA 1.013 64.134 63.100 0.034 0.000 0.800 284 P CB 0.513 32.233 31.700 0.033 0.000 0.787 285 N N -1.211 117.512 118.700 0.038 0.000 2.992 285 N HA 0.213 4.953 4.740 0.001 0.000 0.338 285 N C 1.481 177.007 175.510 0.028 0.000 1.376 285 N CA -0.088 52.981 53.050 0.031 0.000 0.778 285 N CB 0.841 39.350 38.487 0.037 0.000 1.232 285 N HN -0.222 nan 8.380 nan 0.000 0.581 286 G N 0.404 109.219 108.800 0.025 0.000 2.456 286 G HA2 0.068 4.028 3.960 0.001 0.000 0.213 286 G HA3 0.068 4.028 3.960 0.001 0.000 0.213 286 G C 0.365 175.277 174.900 0.020 0.000 1.215 286 G CA 0.154 45.264 45.100 0.018 0.000 0.805 286 G HN 0.378 nan 8.290 nan 0.000 0.537 287 L N 0.909 122.150 121.223 0.031 0.000 4.122 287 L HA -0.080 4.261 4.340 0.001 0.000 0.518 287 L C 0.604 177.475 176.870 0.003 0.000 1.174 287 L CA 0.473 55.333 54.840 0.033 0.000 0.612 287 L CB -1.503 40.606 42.059 0.083 0.000 0.758 287 L HN 0.441 nan 8.230 nan 0.000 0.983 288 L N 1.134 122.342 121.223 -0.025 0.000 2.344 288 L HA -0.229 4.112 4.340 0.001 0.000 0.542 288 L C 0.301 177.147 176.870 -0.040 0.000 1.001 288 L CA 0.238 55.046 54.840 -0.055 0.000 1.242 288 L CB -0.563 41.444 42.059 -0.086 0.000 1.749 288 L HN 0.810 nan 8.230 nan 0.000 0.902 289 R N 2.620 123.095 120.500 -0.042 0.000 2.950 289 R HA 0.841 5.182 4.340 0.001 0.000 0.253 289 R C -0.809 175.460 176.300 -0.051 0.000 1.168 289 R CA -1.089 54.988 56.100 -0.039 0.000 1.014 289 R CB 0.974 31.258 30.300 -0.027 0.000 1.228 289 R HN 0.381 nan 8.270 nan 0.000 0.487 290 L N 2.197 123.391 121.223 -0.048 0.000 2.455 290 L HA 0.094 4.435 4.340 0.001 0.000 0.272 290 L C -0.233 176.603 176.870 -0.056 0.000 1.174 290 L CA 0.244 55.050 54.840 -0.057 0.000 0.869 290 L CB 0.227 42.256 42.059 -0.049 0.000 1.130 290 L HN 0.660 nan 8.230 nan 0.000 0.474 291 D N 1.222 121.580 120.400 -0.071 0.000 2.945 291 D HA -0.233 4.408 4.640 0.001 0.000 0.225 291 D C 0.067 176.335 176.300 -0.054 0.000 1.158 291 D CA 0.978 54.939 54.000 -0.066 0.000 0.805 291 D CB -0.596 40.172 40.800 -0.053 0.000 1.098 291 D HN 0.624 nan 8.370 nan 0.000 0.426 292 M N 1.372 120.939 119.600 -0.056 0.000 2.184 292 M HA 0.146 4.627 4.480 0.001 0.000 0.351 292 M C 0.597 176.872 176.300 -0.042 0.000 1.395 292 M CA -0.129 55.147 55.300 -0.040 0.000 1.117 292 M CB 0.639 33.215 32.600 -0.040 0.000 1.708 292 M HN 0.078 nan 8.290 nan 0.000 0.468 293 T N 3.027 117.566 114.554 -0.026 0.000 2.795 293 T HA 0.620 4.970 4.350 0.001 0.000 0.314 293 T C -0.059 174.645 174.700 0.006 0.000 1.069 293 T CA -0.496 61.592 62.100 -0.021 0.000 1.071 293 T CB 0.816 69.676 68.868 -0.013 0.000 0.988 293 T HN 0.875 nan 8.240 nan 0.000 0.543 294 A N 0.573 123.400 122.820 0.012 0.000 2.612 294 A HA 0.614 4.934 4.320 0.001 0.000 0.293 294 A C -1.107 176.515 177.584 0.063 0.000 1.075 294 A CA -0.934 51.155 52.037 0.086 0.000 0.680 294 A CB 1.560 20.624 19.000 0.106 0.000 1.279 294 A HN 0.780 nan 8.150 nan 0.000 0.411 295 Q N 1.030 120.906 119.800 0.127 0.000 2.372 295 Q HA 0.562 4.903 4.340 0.001 0.000 0.259 295 Q C -1.243 174.768 176.000 0.019 0.000 0.993 295 Q CA -0.417 55.394 55.803 0.013 0.000 0.854 295 Q CB 1.412 30.169 28.738 0.032 0.000 1.231 295 Q HN 0.604 nan 8.270 nan 0.000 0.462 296 V N 3.822 123.668 119.914 -0.112 0.000 2.539 296 V HA 0.367 4.487 4.120 0.001 0.000 0.292 296 V C -0.193 175.638 176.094 -0.438 0.000 1.045 296 V CA -0.606 61.638 62.300 -0.093 0.000 0.945 296 V CB 1.461 33.254 31.823 -0.049 0.000 0.993 296 V HN 0.723 nan 8.190 nan 0.000 0.464 297 H N 4.735 123.614 119.070 -0.318 0.000 2.589 297 H HA 0.644 5.201 4.556 0.001 0.000 0.351 297 H C -0.671 174.396 175.328 -0.436 0.000 1.074 297 H CA -0.374 55.331 56.048 -0.572 0.000 1.203 297 H CB 2.367 31.292 29.762 -1.395 0.000 1.558 297 H HN 0.668 nan 8.280 nan 0.000 0.522 298 I N -0.247 120.214 120.570 -0.182 0.000 2.619 298 I HA 0.326 4.497 4.170 0.001 0.000 0.292 298 I C -0.709 175.386 176.117 -0.035 0.000 1.100 298 I CA -1.050 60.181 61.300 -0.116 0.000 1.043 298 I CB 2.701 40.630 38.000 -0.118 0.000 1.239 298 I HN 0.226 nan 8.210 nan 0.000 0.420 299 Q N 5.662 125.469 119.800 0.011 0.000 2.509 299 Q HA 0.419 4.759 4.340 0.001 0.000 0.236 299 Q C 0.576 176.589 176.000 0.022 0.000 1.073 299 Q CA -0.387 55.440 55.803 0.041 0.000 0.867 299 Q CB 2.084 30.876 28.738 0.089 0.000 1.181 299 Q HN 0.834 nan 8.270 nan 0.000 0.526 300 L N 0.543 121.773 121.223 0.012 0.000 1.948 300 L HA -0.071 4.269 4.340 0.001 0.000 0.212 300 L C 1.476 178.343 176.870 -0.005 0.000 1.074 300 L CA 1.314 56.158 54.840 0.007 0.000 0.753 300 L CB -0.443 41.623 42.059 0.012 0.000 0.888 300 L HN 0.388 nan 8.230 nan 0.000 0.432 301 T N -2.524 112.021 114.554 -0.016 0.000 2.940 301 T HA 0.322 4.672 4.350 0.001 0.000 0.288 301 T C -0.216 174.484 174.700 -0.000 0.000 1.033 301 T CA -0.409 61.678 62.100 -0.021 0.000 1.033 301 T CB 2.181 71.019 68.868 -0.049 0.000 1.079 301 T HN 0.256 nan 8.240 nan 0.000 0.496 302 D N 1.089 121.490 120.400 0.002 0.000 2.411 302 D HA 0.053 4.693 4.640 0.001 0.000 0.374 302 D C 0.269 176.572 176.300 0.006 0.000 1.187 302 D CA 0.250 54.257 54.000 0.012 0.000 0.928 302 D CB 0.083 40.897 40.800 0.024 0.000 1.402 302 D HN 0.631 nan 8.370 nan 0.000 0.478 303 V N 0.996 120.909 119.914 -0.001 0.000 2.678 303 V HA 0.103 4.223 4.120 0.001 0.000 0.304 303 V C 0.229 176.323 176.094 -0.001 0.000 1.086 303 V CA -0.043 62.256 62.300 -0.002 0.000 1.246 303 V CB 0.105 31.924 31.823 -0.007 0.000 0.861 303 V HN -0.004 nan 8.190 nan 0.000 0.491 304 K N 4.276 124.677 120.400 0.001 0.000 2.221 304 K HA 0.412 4.733 4.320 0.001 0.000 0.258 304 K C 0.036 176.636 176.600 -0.000 0.000 0.944 304 K CA -0.528 55.760 56.287 0.001 0.000 0.823 304 K CB 1.308 33.810 32.500 0.003 0.000 1.113 304 K HN 1.036 nan 8.250 nan 0.000 0.431 305 N N 1.915 120.614 118.700 -0.000 0.000 2.438 305 N HA -0.159 4.581 4.740 0.001 0.000 0.279 305 N C -0.747 174.762 175.510 -0.002 0.000 1.343 305 N CA -0.105 52.944 53.050 -0.001 0.000 0.632 305 N CB -0.291 38.195 38.487 -0.000 0.000 0.902 305 N HN 0.337 nan 8.380 nan 0.000 0.518 306 V N 3.952 123.865 119.914 -0.003 0.000 3.605 306 V HA 0.247 4.368 4.120 0.001 0.000 0.262 306 V C 0.404 176.496 176.094 -0.003 0.000 1.741 306 V CA 0.241 62.539 62.300 -0.003 0.000 1.097 306 V CB 0.183 32.003 31.823 -0.005 0.000 0.934 306 V HN 0.677 nan 8.190 nan 0.000 0.373 307 L N 2.199 123.421 121.223 -0.003 0.000 2.344 307 L HA -0.129 4.212 4.340 0.001 0.000 0.542 307 L C 0.585 177.453 176.870 -0.004 0.000 1.001 307 L CA 0.293 55.132 54.840 -0.003 0.000 1.242 307 L CB -0.023 42.035 42.059 -0.002 0.000 1.749 307 L HN 0.693 nan 8.230 nan 0.000 0.902 308 T N 0.000 114.552 114.554 -0.004 0.000 3.816 308 T HA 0.000 4.351 4.350 0.001 0.000 0.228 308 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 308 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658