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 3hn0_1_A DATA FIRST_RESID 23 DATA SEQUENCE DTVIKVSVLR GPSVIAFADW LENPPIIDNK KVQVKVVDSP DLAQALLIKQ DATA SEQUENCE ETDIAVLPXI NAANLYNKGI KIKLAGCPIW GTLYLVEKTP LKEPALYVFG DATA SEQUENCE NGTTPDILTR YYLGRQRLDY PLNYAFNTAG EITQGILAGK VNRAVLGEPF DATA SEQUENCE LSIALRKDSS LRITADLNHL TDNDTLGFAQ TAVVYTPTXE KYRIAFEDAL DATA SEQUENCE RASCQKAVRY PKETIHSLEE HGIFAQGALT PKSIERCKIY YLSAIEAKDA DATA SEQUENCE VXGFLRLIEQ YEPKAVGGRL PDAGFIPEKQ 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.315 176.300 0.025 0.000 2.045 23 D CA 0.000 54.017 54.000 0.029 0.000 0.868 23 D CB 0.000 40.825 40.800 0.042 0.000 0.688 24 T N -2.671 111.890 114.554 0.012 0.000 3.040 24 T HA 0.438 4.781 4.350 -0.012 0.000 0.266 24 T C 0.494 175.184 174.700 -0.015 0.000 1.005 24 T CA 0.164 62.264 62.100 -0.001 0.000 0.906 24 T CB -0.046 68.820 68.868 -0.004 0.000 1.082 24 T HN 0.406 nan 8.240 nan 0.000 0.531 25 V N -1.511 118.398 119.914 -0.008 0.000 3.040 25 V HA 0.741 4.854 4.120 -0.012 0.000 0.312 25 V C -1.045 175.043 176.094 -0.010 0.000 1.115 25 V CA -1.724 60.563 62.300 -0.022 0.000 0.998 25 V CB 2.008 33.824 31.823 -0.012 0.000 1.042 25 V HN 0.230 nan 8.190 nan 0.000 0.433 26 I N 2.368 122.922 120.570 -0.027 0.000 2.312 26 I HA 0.441 4.604 4.170 -0.012 0.000 0.290 26 I C 0.099 176.240 176.117 0.040 0.000 1.008 26 I CA -0.346 60.959 61.300 0.008 0.000 1.226 26 I CB 1.341 39.325 38.000 -0.027 0.000 1.371 26 I HN 0.626 nan 8.210 nan 0.000 0.468 27 K N 5.904 126.337 120.400 0.055 0.000 2.248 27 K HA 0.528 4.841 4.320 -0.012 0.000 0.281 27 K C -0.994 175.656 176.600 0.083 0.000 1.054 27 K CA -0.531 55.790 56.287 0.058 0.000 0.903 27 K CB 1.809 34.332 32.500 0.039 0.000 1.077 27 K HN 0.292 nan 8.250 nan 0.000 0.474 28 V N 2.233 122.209 119.914 0.103 0.000 2.378 28 V HA 0.180 4.293 4.120 -0.012 0.000 0.288 28 V C -0.241 175.859 176.094 0.010 0.000 1.016 28 V CA -0.740 61.627 62.300 0.111 0.000 0.840 28 V CB 1.462 33.443 31.823 0.264 0.000 0.994 28 V HN 0.750 nan 8.190 nan 0.000 0.431 29 S N 4.783 120.467 115.700 -0.027 0.000 2.429 29 S HA 0.647 5.110 4.470 -0.012 0.000 0.302 29 S C -0.676 173.850 174.600 -0.123 0.000 1.115 29 S CA -0.453 57.714 58.200 -0.055 0.000 1.095 29 S CB 1.141 64.327 63.200 -0.024 0.000 0.987 29 S HN 0.486 nan 8.310 nan 0.000 0.474 30 V N 6.582 126.401 119.914 -0.158 0.000 2.334 30 V HA 0.375 4.488 4.120 -0.012 0.000 0.281 30 V C 0.047 176.085 176.094 -0.094 0.000 1.016 30 V CA -0.941 61.237 62.300 -0.203 0.000 0.832 30 V CB 1.082 32.712 31.823 -0.322 0.000 0.999 30 V HN 0.890 nan 8.190 nan 0.000 0.439 31 L N 5.578 126.771 121.223 -0.050 0.000 2.540 31 L HA 0.156 4.489 4.340 -0.012 0.000 0.276 31 L C 0.920 177.791 176.870 0.002 0.000 1.212 31 L CA 0.610 55.445 54.840 -0.008 0.000 0.893 31 L CB 0.004 42.075 42.059 0.021 0.000 1.138 31 L HN 0.742 nan 8.230 nan 0.000 0.491 32 R N 3.587 124.090 120.500 0.004 0.000 2.566 32 R HA 0.400 4.733 4.340 -0.012 0.000 0.273 32 R C 0.231 176.575 176.300 0.074 0.000 0.981 32 R CA 1.135 57.238 56.100 0.006 0.000 1.091 32 R CB -0.120 30.185 30.300 0.008 0.000 0.924 32 R HN 1.031 nan 8.270 nan 0.000 0.411 33 G N 3.791 112.656 108.800 0.108 0.000 2.340 33 G HA2 -0.085 3.868 3.960 -0.012 0.000 0.282 33 G HA3 -0.085 3.868 3.960 -0.012 0.000 0.282 33 G C -2.531 172.528 174.900 0.265 0.000 1.312 33 G CA -0.392 44.829 45.100 0.201 0.000 0.942 33 G HN 0.440 nan 8.290 nan 0.000 0.495 34 P HA 0.052 nan 4.420 nan 0.000 0.226 34 P C 1.717 179.113 177.300 0.159 0.000 1.153 34 P CA 1.718 64.920 63.100 0.169 0.000 0.777 34 P CB -0.034 31.725 31.700 0.098 0.000 0.794 35 S N 0.224 116.012 115.700 0.146 0.000 2.402 35 S HA -0.123 4.340 4.470 -0.012 0.000 0.233 35 S C 1.994 176.738 174.600 0.240 0.000 1.030 35 S CA 1.135 59.437 58.200 0.170 0.000 1.003 35 S CB -1.398 61.882 63.200 0.133 0.000 0.813 35 S HN 0.066 nan 8.310 nan 0.000 0.477 36 V N 2.068 122.093 119.914 0.185 0.000 2.594 36 V HA -0.112 4.001 4.120 -0.012 0.000 0.253 36 V C 1.700 177.913 176.094 0.198 0.000 1.069 36 V CA 1.284 63.680 62.300 0.160 0.000 1.082 36 V CB -0.522 31.330 31.823 0.048 0.000 0.680 36 V HN 0.502 nan 8.190 nan 0.000 0.469 37 I N 0.539 121.234 120.570 0.209 0.000 2.286 37 I HA -0.201 3.962 4.170 -0.012 0.000 0.248 37 I C 2.678 178.820 176.117 0.042 0.000 1.115 37 I CA 1.494 62.878 61.300 0.140 0.000 1.392 37 I CB -0.681 37.377 38.000 0.097 0.000 1.065 37 I HN 0.372 nan 8.210 nan 0.000 0.418 38 A N 0.420 123.246 122.820 0.011 0.000 1.972 38 A HA -0.146 4.167 4.320 -0.012 0.000 0.219 38 A C 1.832 179.121 177.584 -0.492 0.000 1.169 38 A CA 1.481 53.395 52.037 -0.205 0.000 0.635 38 A CB -0.755 18.098 19.000 -0.245 0.000 0.810 38 A HN 0.421 nan 8.150 nan 0.000 0.446 39 F N -0.790 118.973 119.950 -0.312 0.000 2.727 39 F HA 0.333 4.853 4.527 -0.011 0.000 0.302 39 F C 2.273 177.913 175.800 -0.268 0.000 1.097 39 F CA 0.105 57.806 58.000 -0.498 0.000 1.330 39 F CB -0.053 38.717 39.000 -0.383 0.000 1.084 39 F HN 0.235 nan 8.300 nan 0.000 0.578 40 A N 0.151 122.957 122.820 -0.023 0.000 1.917 40 A HA -0.299 4.014 4.320 -0.012 0.000 0.219 40 A C 1.943 179.530 177.584 0.005 0.000 1.182 40 A CA 2.381 54.423 52.037 0.009 0.000 0.633 40 A CB -0.820 18.205 19.000 0.041 0.000 0.819 40 A HN 0.343 nan 8.150 nan 0.000 0.448 41 D N -2.070 118.337 120.400 0.011 0.000 2.310 41 D HA -0.127 4.506 4.640 -0.012 0.000 0.212 41 D C 1.374 177.807 176.300 0.220 0.000 0.965 41 D CA 0.731 54.781 54.000 0.083 0.000 0.879 41 D CB -0.162 40.688 40.800 0.083 0.000 0.921 41 D HN 0.601 nan 8.370 nan 0.000 0.510 42 W N 0.228 121.499 121.300 -0.048 0.000 2.584 42 W HA 0.174 4.827 4.660 -0.011 0.000 0.264 42 W C 1.838 178.320 176.519 -0.062 0.000 1.264 42 W CA 0.084 57.405 57.345 -0.039 0.000 1.306 42 W CB -0.714 28.759 29.460 0.021 0.000 1.110 42 W HN 0.100 nan 8.180 nan 0.000 0.606 43 L N -0.458 120.817 121.223 0.086 0.000 2.095 43 L HA -0.128 4.205 4.340 -0.012 0.000 0.204 43 L C 2.465 179.201 176.870 -0.222 0.000 1.080 43 L CA 1.443 56.192 54.840 -0.153 0.000 0.759 43 L CB -0.706 41.112 42.059 -0.402 0.000 0.914 43 L HN -0.161 nan 8.230 nan 0.000 0.439 44 E N 0.769 120.871 120.200 -0.162 0.000 2.051 44 E HA -0.126 4.217 4.350 -0.012 0.000 0.192 44 E C 0.292 176.930 176.600 0.063 0.000 0.991 44 E CA 1.114 57.519 56.400 0.009 0.000 0.799 44 E CB 0.255 29.988 29.700 0.056 0.000 0.748 44 E HN 0.273 nan 8.360 nan 0.000 0.449 45 N N 0.743 119.472 118.700 0.049 0.000 2.725 45 N HA 0.213 4.946 4.740 -0.012 0.000 0.248 45 N C -2.782 172.722 175.510 -0.009 0.000 1.402 45 N CA -1.154 51.911 53.050 0.026 0.000 0.766 45 N CB 1.698 40.198 38.487 0.021 0.000 1.223 45 N HN 0.011 nan 8.380 nan 0.000 0.515 46 P HA 0.124 nan 4.420 nan 0.000 0.263 46 P C -2.290 174.886 177.300 -0.207 0.000 1.195 46 P CA -0.415 62.623 63.100 -0.103 0.000 0.762 46 P CB 0.051 31.710 31.700 -0.068 0.000 0.799 47 P HA 0.232 nan 4.420 nan 0.000 0.272 47 P C -0.344 176.762 177.300 -0.324 0.000 1.223 47 P CA 0.172 63.027 63.100 -0.409 0.000 0.784 47 P CB 0.601 31.880 31.700 -0.701 0.000 0.923 48 I N 2.392 122.815 120.570 -0.245 0.000 2.389 48 I HA 0.391 4.554 4.170 -0.012 0.000 0.288 48 I C -0.069 175.916 176.117 -0.219 0.000 0.999 48 I CA -0.441 60.736 61.300 -0.205 0.000 1.129 48 I CB 1.052 38.968 38.000 -0.140 0.000 1.288 48 I HN 0.085 nan 8.210 nan 0.000 0.444 49 I N 5.556 125.966 120.570 -0.266 0.000 2.418 49 I HA 0.235 4.398 4.170 -0.012 0.000 0.287 49 I C -0.162 175.762 176.117 -0.322 0.000 1.008 49 I CA -0.381 60.739 61.300 -0.301 0.000 1.104 49 I CB 1.558 39.313 38.000 -0.408 0.000 1.264 49 I HN 0.621 nan 8.210 nan 0.000 0.438 50 D N 4.932 125.221 120.400 -0.185 0.000 2.708 50 D HA -0.291 4.342 4.640 -0.012 0.000 0.236 50 D C 0.594 176.844 176.300 -0.082 0.000 1.146 50 D CA 1.211 55.159 54.000 -0.088 0.000 0.662 50 D CB -0.791 40.010 40.800 0.003 0.000 1.059 50 D HN 0.836 nan 8.370 nan 0.000 0.428 51 N N -1.166 117.480 118.700 -0.090 0.000 2.741 51 N HA -0.261 4.472 4.740 -0.012 0.000 0.251 51 N C -1.256 174.206 175.510 -0.081 0.000 1.112 51 N CA 1.750 54.759 53.050 -0.069 0.000 0.750 51 N CB -0.582 37.884 38.487 -0.034 0.000 1.119 51 N HN 0.634 nan 8.380 nan 0.000 0.561 52 K N 0.652 120.973 120.400 -0.132 0.000 2.323 52 K HA 0.262 4.575 4.320 -0.012 0.000 0.259 52 K C -0.168 176.339 176.600 -0.154 0.000 0.947 52 K CA -0.790 55.418 56.287 -0.132 0.000 0.819 52 K CB 1.736 34.141 32.500 -0.159 0.000 1.109 52 K HN 0.113 nan 8.250 nan 0.000 0.429 53 K N 2.419 122.752 120.400 -0.113 0.000 2.322 53 K HA 0.133 4.446 4.320 -0.012 0.000 0.283 53 K C -0.514 176.009 176.600 -0.129 0.000 1.042 53 K CA -0.431 55.783 56.287 -0.122 0.000 0.958 53 K CB 0.723 33.176 32.500 -0.079 0.000 0.984 53 K HN 0.279 nan 8.250 nan 0.000 0.473 54 V N 5.037 124.838 119.914 -0.188 0.000 2.455 54 V HA 0.076 4.189 4.120 -0.012 0.000 0.273 54 V C -0.003 176.050 176.094 -0.070 0.000 1.045 54 V CA -0.165 62.030 62.300 -0.176 0.000 0.976 54 V CB 0.933 32.493 31.823 -0.437 0.000 0.993 54 V HN 0.777 nan 8.190 nan 0.000 0.475 55 Q N 4.296 124.103 119.800 0.011 0.000 2.381 55 Q HA 0.495 4.828 4.340 -0.012 0.000 0.263 55 Q C -1.332 174.717 176.000 0.081 0.000 1.030 55 Q CA -0.425 55.401 55.803 0.038 0.000 0.772 55 Q CB 1.834 30.584 28.738 0.020 0.000 1.232 55 Q HN 0.630 nan 8.270 nan 0.000 0.476 56 V N 4.603 124.582 119.914 0.107 0.000 2.465 56 V HA 0.384 4.497 4.120 -0.012 0.000 0.279 56 V C -0.206 175.905 176.094 0.029 0.000 1.045 56 V CA -0.193 62.163 62.300 0.093 0.000 0.938 56 V CB 1.367 33.273 31.823 0.139 0.000 0.986 56 V HN 0.672 nan 8.190 nan 0.000 0.467 57 K N 3.495 123.894 120.400 -0.003 0.000 2.397 57 K HA 0.601 4.914 4.320 -0.012 0.000 0.253 57 K C -1.301 175.272 176.600 -0.045 0.000 0.932 57 K CA -0.766 55.511 56.287 -0.017 0.000 0.795 57 K CB 2.582 35.079 32.500 -0.005 0.000 1.159 57 K HN 0.414 nan 8.250 nan 0.000 0.424 58 V N 3.530 123.413 119.914 -0.052 0.000 2.498 58 V HA 0.197 4.310 4.120 -0.012 0.000 0.279 58 V C 0.177 176.244 176.094 -0.045 0.000 1.048 58 V CA -0.655 61.605 62.300 -0.067 0.000 0.967 58 V CB 1.060 32.827 31.823 -0.094 0.000 0.988 58 V HN 0.555 nan 8.190 nan 0.000 0.473 59 V N 1.209 121.101 119.914 -0.038 0.000 2.815 59 V HA 0.626 4.739 4.120 -0.012 0.000 0.314 59 V C 0.225 176.313 176.094 -0.009 0.000 1.064 59 V CA -0.610 61.678 62.300 -0.019 0.000 0.952 59 V CB 2.037 33.853 31.823 -0.012 0.000 1.020 59 V HN 0.642 nan 8.190 nan 0.000 0.439 60 D N 1.568 121.968 120.400 0.001 0.000 2.348 60 D HA 0.151 4.784 4.640 -0.012 0.000 0.211 60 D C 0.844 177.160 176.300 0.026 0.000 0.998 60 D CA 1.314 55.322 54.000 0.012 0.000 0.873 60 D CB 0.589 41.396 40.800 0.012 0.000 0.925 60 D HN 0.893 nan 8.370 nan 0.000 0.524 61 S N -1.517 114.198 115.700 0.024 0.000 2.579 61 S HA 0.437 4.900 4.470 -0.012 0.000 0.272 61 S C -2.520 172.099 174.600 0.031 0.000 1.141 61 S CA -1.191 57.029 58.200 0.033 0.000 0.843 61 S CB 2.591 65.810 63.200 0.032 0.000 1.122 61 S HN -0.361 nan 8.310 nan 0.000 0.468 62 P HA -0.147 nan 4.420 nan 0.000 0.216 62 P C 1.155 178.473 177.300 0.030 0.000 1.153 62 P CA 1.331 64.454 63.100 0.037 0.000 0.858 62 P CB -0.025 31.703 31.700 0.046 0.000 0.789 63 D N -0.408 120.009 120.400 0.028 0.000 2.106 63 D HA -0.174 4.459 4.640 -0.012 0.000 0.191 63 D C 1.908 178.219 176.300 0.018 0.000 0.997 63 D CA 1.314 55.327 54.000 0.022 0.000 0.834 63 D CB -0.441 40.371 40.800 0.020 0.000 0.956 63 D HN 0.094 nan 8.370 nan 0.000 0.448 64 L N 0.517 121.751 121.223 0.018 0.000 2.056 64 L HA -0.141 4.192 4.340 -0.012 0.000 0.207 64 L C 2.856 179.733 176.870 0.012 0.000 1.078 64 L CA 1.103 55.951 54.840 0.013 0.000 0.749 64 L CB -0.476 41.590 42.059 0.011 0.000 0.901 64 L HN 0.008 nan 8.230 nan 0.000 0.433 65 A N -0.342 122.486 122.820 0.014 0.000 1.908 65 A HA -0.268 4.045 4.320 -0.012 0.000 0.218 65 A C 2.236 179.831 177.584 0.018 0.000 1.181 65 A CA 1.709 53.754 52.037 0.013 0.000 0.627 65 A CB -0.506 18.503 19.000 0.014 0.000 0.818 65 A HN 0.487 nan 8.150 nan 0.000 0.445 66 Q N -0.779 119.034 119.800 0.022 0.000 2.084 66 Q HA -0.121 4.212 4.340 -0.012 0.000 0.202 66 Q C 2.478 178.488 176.000 0.017 0.000 0.978 66 Q CA 1.366 57.183 55.803 0.023 0.000 0.844 66 Q CB -0.410 28.342 28.738 0.024 0.000 0.898 66 Q HN 0.691 nan 8.270 nan 0.000 0.426 67 A N 1.053 123.881 122.820 0.014 0.000 1.908 67 A HA -0.183 4.130 4.320 -0.012 0.000 0.218 67 A C 2.099 179.690 177.584 0.011 0.000 1.181 67 A CA 1.210 53.254 52.037 0.011 0.000 0.627 67 A CB -0.752 18.253 19.000 0.010 0.000 0.818 67 A HN 0.289 nan 8.150 nan 0.000 0.445 68 L N -0.824 120.406 121.223 0.012 0.000 2.046 68 L HA -0.200 4.133 4.340 -0.012 0.000 0.208 68 L C 2.598 179.477 176.870 0.014 0.000 1.077 68 L CA 1.110 55.957 54.840 0.012 0.000 0.747 68 L CB -0.530 41.535 42.059 0.011 0.000 0.896 68 L HN 0.385 nan 8.230 nan 0.000 0.432 69 L N -0.555 120.678 121.223 0.016 0.000 2.005 69 L HA -0.229 4.104 4.340 -0.012 0.000 0.207 69 L C 2.486 179.364 176.870 0.014 0.000 1.072 69 L CA 1.380 56.231 54.840 0.018 0.000 0.744 69 L CB -0.400 41.672 42.059 0.022 0.000 0.895 69 L HN 0.167 nan 8.230 nan 0.000 0.433 70 I N -0.153 120.424 120.570 0.012 0.000 2.163 70 I HA -0.324 3.839 4.170 -0.012 0.000 0.243 70 I C 2.260 178.381 176.117 0.006 0.000 1.085 70 I CA 1.518 62.822 61.300 0.007 0.000 1.347 70 I CB -0.338 37.665 38.000 0.005 0.000 1.044 70 I HN 0.190 nan 8.210 nan 0.000 0.408 71 K N 0.779 121.184 120.400 0.008 0.000 2.555 71 K HA -0.065 4.248 4.320 -0.012 0.000 0.193 71 K C 0.089 176.695 176.600 0.009 0.000 1.032 71 K CA 0.330 56.621 56.287 0.007 0.000 1.004 71 K CB -0.092 32.412 32.500 0.007 0.000 0.804 71 K HN 0.398 nan 8.250 nan 0.000 0.496 72 Q N -0.195 119.612 119.800 0.012 0.000 2.468 72 Q HA -0.228 4.105 4.340 -0.012 0.000 0.289 72 Q C -0.207 175.803 176.000 0.017 0.000 1.299 72 Q CA 0.678 56.490 55.803 0.015 0.000 0.838 72 Q CB -1.604 27.143 28.738 0.014 0.000 1.195 72 Q HN 0.446 nan 8.270 nan 0.000 0.456 73 E N -0.553 119.657 120.200 0.016 0.000 2.481 73 E HA 0.092 4.435 4.350 -0.012 0.000 0.198 73 E C 0.304 176.916 176.600 0.020 0.000 1.027 73 E CA 0.328 56.738 56.400 0.017 0.000 0.900 73 E CB 0.920 30.628 29.700 0.013 0.000 0.993 73 E HN 0.203 nan 8.360 nan 0.000 0.482 74 T N -0.594 113.974 114.554 0.023 0.000 2.896 74 T HA 0.150 4.493 4.350 -0.012 0.000 0.297 74 T C -0.497 174.225 174.700 0.036 0.000 1.108 74 T CA -0.727 61.390 62.100 0.028 0.000 1.004 74 T CB 1.596 70.477 68.868 0.022 0.000 1.159 74 T HN -0.195 nan 8.240 nan 0.000 0.499 75 D N 1.538 121.966 120.400 0.046 0.000 2.323 75 D HA 0.302 4.935 4.640 -0.012 0.000 0.218 75 D C 0.355 176.686 176.300 0.051 0.000 0.973 75 D CA 0.705 54.739 54.000 0.057 0.000 0.890 75 D CB 0.781 41.624 40.800 0.072 0.000 1.011 75 D HN 0.462 nan 8.370 nan 0.000 0.499 76 I N 0.347 120.940 120.570 0.039 0.000 2.647 76 I HA 0.543 4.706 4.170 -0.012 0.000 0.295 76 I C -1.008 175.127 176.117 0.029 0.000 1.078 76 I CA -0.937 60.372 61.300 0.015 0.000 1.048 76 I CB 2.544 40.513 38.000 -0.052 0.000 1.239 76 I HN -0.202 nan 8.210 nan 0.000 0.421 77 A N 4.723 127.559 122.820 0.028 0.000 2.486 77 A HA 0.782 5.095 4.320 -0.012 0.000 0.300 77 A C -1.248 176.342 177.584 0.011 0.000 1.048 77 A CA -0.542 51.498 52.037 0.005 0.000 0.696 77 A CB 1.775 20.783 19.000 0.015 0.000 1.278 77 A HN 0.366 nan 8.150 nan 0.000 0.405 78 V N 2.939 122.828 119.914 -0.042 0.000 2.432 78 V HA 0.547 4.660 4.120 -0.012 0.000 0.275 78 V C -0.458 175.641 176.094 0.008 0.000 1.043 78 V CA -0.050 62.243 62.300 -0.011 0.000 0.925 78 V CB 0.498 32.287 31.823 -0.058 0.000 0.985 78 V HN 0.789 nan 8.190 nan 0.000 0.466 79 L N 4.793 126.037 121.223 0.036 0.000 2.397 79 L HA 0.808 5.141 4.340 -0.012 0.000 0.251 79 L C -2.792 174.106 176.870 0.048 0.000 1.064 79 L CA -2.585 52.281 54.840 0.044 0.000 0.859 79 L CB 0.617 42.709 42.059 0.056 0.000 1.468 79 L HN 0.225 nan 8.230 nan 0.000 0.411 83 N N 2.963 121.720 118.700 0.095 0.000 2.142 83 N HA 0.053 4.786 4.740 -0.012 0.000 0.186 83 N C 1.994 177.567 175.510 0.104 0.000 1.023 83 N CA 2.198 55.295 53.050 0.078 0.000 0.852 83 N CB -0.236 38.294 38.487 0.071 0.000 0.998 83 N HN 0.616 nan 8.380 nan 0.000 0.424 84 A N 0.851 123.765 122.820 0.155 0.000 1.877 84 A HA -0.015 4.298 4.320 -0.012 0.000 0.216 84 A C 2.304 180.042 177.584 0.256 0.000 1.186 84 A CA 1.871 54.056 52.037 0.247 0.000 0.620 84 A CB -1.152 18.036 19.000 0.314 0.000 0.822 84 A HN 0.319 nan 8.150 nan 0.000 0.443 85 A N 0.207 123.090 122.820 0.105 0.000 1.883 85 A HA -0.253 4.060 4.320 -0.012 0.000 0.217 85 A C 2.003 179.542 177.584 -0.076 0.000 1.186 85 A CA 2.299 54.213 52.037 -0.205 0.000 0.624 85 A CB -0.818 18.058 19.000 -0.206 0.000 0.822 85 A HN 0.624 nan 8.150 nan 0.000 0.444 86 N N 0.045 118.739 118.700 -0.010 0.000 2.058 86 N HA -0.110 4.623 4.740 -0.012 0.000 0.191 86 N C 1.592 177.111 175.510 0.015 0.000 1.037 86 N CA 1.853 54.900 53.050 -0.005 0.000 0.848 86 N CB -0.428 38.060 38.487 0.002 0.000 1.021 86 N HN 0.461 nan 8.380 nan 0.000 0.422 87 L N -0.827 120.427 121.223 0.053 0.000 2.012 87 L HA -0.228 4.105 4.340 -0.012 0.000 0.210 87 L C 2.179 179.085 176.870 0.061 0.000 1.073 87 L CA 1.533 56.407 54.840 0.057 0.000 0.748 87 L CB -0.743 41.367 42.059 0.085 0.000 0.891 87 L HN 0.308 nan 8.230 nan 0.000 0.431 88 Y N 1.259 121.564 120.300 0.009 0.000 2.145 88 Y HA -0.274 4.270 4.550 -0.011 0.000 0.286 88 Y C 2.520 178.391 175.900 -0.048 0.000 1.145 88 Y CA 1.811 59.916 58.100 0.009 0.000 1.148 88 Y CB -0.207 38.282 38.460 0.048 0.000 0.981 88 Y HN 0.207 nan 8.280 nan 0.000 0.507 89 N N 0.471 119.149 118.700 -0.037 0.000 2.289 89 N HA -0.142 4.591 4.740 -0.012 0.000 0.184 89 N C 1.332 176.760 175.510 -0.135 0.000 1.016 89 N CA 1.410 54.400 53.050 -0.100 0.000 0.872 89 N CB -0.228 38.233 38.487 -0.043 0.000 0.973 89 N HN 0.467 nan 8.380 nan 0.000 0.433 90 K N -0.540 119.796 120.400 -0.105 0.000 2.459 90 K HA 0.121 4.434 4.320 -0.012 0.000 0.193 90 K C 0.730 177.264 176.600 -0.110 0.000 1.030 90 K CA 0.474 56.709 56.287 -0.087 0.000 1.026 90 K CB 0.445 32.915 32.500 -0.050 0.000 0.809 90 K HN 0.234 nan 8.250 nan 0.000 0.504 91 G N 1.302 109.996 108.800 -0.176 0.000 2.179 91 G HA2 -0.171 3.782 3.960 -0.012 0.000 0.220 91 G HA3 -0.171 3.782 3.960 -0.012 0.000 0.220 91 G C 0.051 174.871 174.900 -0.133 0.000 0.990 91 G CA -0.579 44.411 45.100 -0.183 0.000 0.646 91 G HN 0.073 nan 8.290 nan 0.000 0.517 92 I N 1.254 121.768 120.570 -0.094 0.000 2.618 92 I HA 0.147 4.310 4.170 -0.012 0.000 0.284 92 I C 1.035 177.135 176.117 -0.029 0.000 1.146 92 I CA 0.009 61.285 61.300 -0.039 0.000 1.425 92 I CB 0.709 38.708 38.000 -0.002 0.000 1.383 92 I HN 0.082 nan 8.210 nan 0.000 0.562 93 K N 7.685 128.074 120.400 -0.018 0.000 2.111 93 K HA 0.346 4.659 4.320 -0.012 0.000 0.249 93 K C -0.226 176.372 176.600 -0.003 0.000 1.157 93 K CA 0.023 56.305 56.287 -0.008 0.000 1.048 93 K CB -0.118 32.375 32.500 -0.012 0.000 1.498 93 K HN 0.527 nan 8.250 nan 0.000 0.344 94 I N -2.047 118.544 120.570 0.036 0.000 2.934 94 I HA 0.527 4.690 4.170 -0.012 0.000 0.306 94 I C -0.970 175.119 176.117 -0.047 0.000 1.110 94 I CA -1.233 60.040 61.300 -0.045 0.000 1.019 94 I CB 2.094 40.099 38.000 0.009 0.000 1.227 94 I HN 0.028 nan 8.210 nan 0.000 0.434 95 K N 2.282 122.433 120.400 -0.415 0.000 2.444 95 K HA 0.566 4.879 4.320 -0.012 0.000 0.252 95 K C -1.594 174.674 176.600 -0.552 0.000 0.993 95 K CA -1.006 54.991 56.287 -0.483 0.000 0.847 95 K CB 2.840 35.005 32.500 -0.558 0.000 1.340 95 K HN 0.537 nan 8.250 nan 0.000 0.446 96 L N 1.812 122.661 121.223 -0.624 0.000 2.281 96 L HA 0.264 4.597 4.340 -0.012 0.000 0.285 96 L C 0.698 177.535 176.870 -0.055 0.000 1.074 96 L CA 0.555 55.108 54.840 -0.479 0.000 0.817 96 L CB 1.001 42.466 42.059 -0.989 0.000 1.168 96 L HN 0.878 nan 8.230 nan 0.000 0.434 97 A N 3.843 126.788 122.820 0.209 0.000 1.855 97 A HA 0.586 4.899 4.320 -0.012 0.000 0.213 97 A C 1.040 178.768 177.584 0.240 0.000 1.195 97 A CA 1.133 53.355 52.037 0.308 0.000 0.610 97 A CB -0.698 18.494 19.000 0.319 0.000 0.837 97 A HN 1.010 nan 8.150 nan 0.000 0.444 98 G N -2.920 106.006 108.800 0.210 0.000 2.336 98 G HA2 0.379 4.332 3.960 -0.012 0.000 0.286 98 G HA3 0.379 4.332 3.960 -0.012 0.000 0.286 98 G C -1.369 173.566 174.900 0.058 0.000 1.269 98 G CA 0.131 45.261 45.100 0.050 0.000 0.873 98 G HN 0.987 nan 8.290 nan 0.000 0.494 99 C N 1.559 120.793 119.300 -0.109 0.000 2.431 99 C HA 0.852 5.305 4.460 -0.012 0.000 0.321 99 C C -1.952 172.983 174.990 -0.091 0.000 1.202 99 C CA -1.423 57.489 59.018 -0.176 0.000 1.398 99 C CB 1.889 29.319 27.740 -0.518 0.000 2.047 99 C HN 0.548 nan 8.230 nan 0.000 0.465 100 P HA 0.271 nan 4.420 nan 0.000 0.275 100 P C -0.292 177.027 177.300 0.032 0.000 1.310 100 P CA 0.339 63.518 63.100 0.133 0.000 0.904 100 P CB 0.441 32.213 31.700 0.119 0.000 1.381 101 I N -0.750 119.638 120.570 -0.303 0.000 2.607 101 I HA 0.249 4.412 4.170 -0.012 0.000 0.290 101 I C -0.392 175.382 176.117 -0.572 0.000 1.129 101 I CA -0.686 60.492 61.300 -0.204 0.000 1.042 101 I CB 1.813 39.749 38.000 -0.107 0.000 1.242 101 I HN -0.100 nan 8.210 nan 0.000 0.421 102 W N 3.266 124.590 121.300 0.039 0.000 2.534 102 W HA 0.377 5.034 4.660 -0.005 0.000 0.339 102 W C 1.015 177.516 176.519 -0.029 0.000 0.961 102 W CA -0.307 57.036 57.345 -0.004 0.000 1.545 102 W CB 0.933 30.392 29.460 -0.000 0.000 1.104 102 W HN 0.615 nan 8.180 nan 0.000 0.538 103 G N 0.739 109.638 108.800 0.165 0.000 3.039 103 G HA2 0.411 4.364 3.960 -0.012 0.000 0.329 103 G HA3 0.411 4.364 3.960 -0.012 0.000 0.329 103 G C 0.449 175.451 174.900 0.171 0.000 1.361 103 G CA 0.202 45.397 45.100 0.158 0.000 1.088 103 G HN -0.002 nan 8.290 nan 0.000 0.501 104 T N -0.536 114.058 114.554 0.067 0.000 2.959 104 T HA 0.347 4.690 4.350 -0.012 0.000 0.254 104 T C 0.526 175.321 174.700 0.159 0.000 1.003 104 T CA 0.045 62.220 62.100 0.125 0.000 0.950 104 T CB 0.089 69.001 68.868 0.074 0.000 1.090 104 T HN 0.198 nan 8.240 nan 0.000 0.503 105 L N 1.493 122.702 121.223 -0.024 0.000 2.406 105 L HA 0.627 4.960 4.340 -0.012 0.000 0.272 105 L C -1.669 175.036 176.870 -0.276 0.000 0.980 105 L CA -1.185 53.651 54.840 -0.007 0.000 0.831 105 L CB 1.868 43.913 42.059 -0.022 0.000 1.253 105 L HN 0.138 nan 8.230 nan 0.000 0.406 106 Y N 2.543 122.889 120.300 0.075 0.000 2.512 106 Y HA 0.522 5.065 4.550 -0.012 0.000 0.348 106 Y C -0.412 175.506 175.900 0.029 0.000 0.990 106 Y CA -0.827 57.293 58.100 0.033 0.000 1.033 106 Y CB 2.402 40.889 38.460 0.045 0.000 1.259 106 Y HN 0.344 nan 8.280 nan 0.000 0.461 107 L N 4.556 125.853 121.223 0.124 0.000 2.292 107 L HA 0.755 5.088 4.340 -0.012 0.000 0.284 107 L C -0.703 176.237 176.870 0.118 0.000 1.065 107 L CA -0.630 54.265 54.840 0.092 0.000 0.806 107 L CB 0.804 42.876 42.059 0.022 0.000 1.175 107 L HN 0.449 nan 8.230 nan 0.000 0.431 108 V N 1.660 121.636 119.914 0.104 0.000 2.769 108 V HA 0.766 4.879 4.120 -0.012 0.000 0.312 108 V C -0.584 175.541 176.094 0.051 0.000 1.061 108 V CA -0.615 61.730 62.300 0.075 0.000 0.931 108 V CB 1.779 33.641 31.823 0.066 0.000 1.010 108 V HN 0.868 nan 8.190 nan 0.000 0.433 109 E N 1.634 121.854 120.200 0.033 0.000 2.356 109 E HA 0.497 4.840 4.350 -0.012 0.000 0.275 109 E C -1.333 175.271 176.600 0.007 0.000 0.904 109 E CA -0.960 55.447 56.400 0.011 0.000 0.757 109 E CB 2.961 32.662 29.700 0.001 0.000 1.232 109 E HN 0.733 nan 8.360 nan 0.000 0.442 110 K N 0.933 121.332 120.400 -0.002 0.000 2.118 110 K HA 0.428 4.741 4.320 -0.012 0.000 0.267 110 K C -0.793 175.805 176.600 -0.003 0.000 0.991 110 K CA -0.297 55.988 56.287 -0.003 0.000 0.916 110 K CB 1.422 33.918 32.500 -0.006 0.000 1.041 110 K HN 0.333 nan 8.250 nan 0.000 0.455 111 T N 4.220 118.774 114.554 0.000 0.000 2.786 111 T HA 0.314 4.657 4.350 -0.012 0.000 0.283 111 T C -2.233 172.468 174.700 0.001 0.000 0.992 111 T CA -1.487 60.614 62.100 0.002 0.000 0.954 111 T CB 1.286 70.157 68.868 0.005 0.000 0.934 111 T HN 0.453 nan 8.240 nan 0.000 0.440 112 P HA 0.332 nan 4.420 nan 0.000 0.274 112 P C -0.756 176.543 177.300 -0.002 0.000 1.237 112 P CA -0.823 62.278 63.100 0.001 0.000 0.793 112 P CB 0.854 32.556 31.700 0.003 0.000 0.977 113 L N 2.272 123.492 121.223 -0.005 0.000 2.312 113 L HA 0.149 4.482 4.340 -0.012 0.000 0.287 113 L C 0.966 177.833 176.870 -0.005 0.000 1.091 113 L CA -0.033 54.800 54.840 -0.012 0.000 0.846 113 L CB -0.130 41.912 42.059 -0.028 0.000 1.219 113 L HN 0.206 nan 8.230 nan 0.000 0.439 114 K N 1.957 122.358 120.400 0.002 0.000 2.916 114 K HA 0.117 4.430 4.320 -0.012 0.000 0.183 114 K C -0.094 176.514 176.600 0.013 0.000 1.138 114 K CA -0.094 56.199 56.287 0.009 0.000 1.346 114 K CB -0.325 32.183 32.500 0.013 0.000 1.866 114 K HN 0.387 nan 8.250 nan 0.000 0.503 115 E N 2.631 122.847 120.200 0.027 0.000 2.415 115 E HA 0.022 4.365 4.350 -0.012 0.000 0.263 115 E C -1.826 174.795 176.600 0.035 0.000 0.995 115 E CA -0.872 55.550 56.400 0.036 0.000 0.915 115 E CB 0.544 30.278 29.700 0.057 0.000 0.951 115 E HN 0.340 nan 8.360 nan 0.000 0.449 116 P HA 0.264 nan 4.420 nan 0.000 0.266 116 P C -0.195 177.077 177.300 -0.047 0.000 1.381 116 P CA 0.009 63.086 63.100 -0.039 0.000 0.940 116 P CB 0.240 31.910 31.700 -0.049 0.000 1.435 117 A N 1.019 123.838 122.820 -0.003 0.000 2.498 117 A HA 0.226 4.539 4.320 -0.012 0.000 0.239 117 A C -0.017 177.542 177.584 -0.041 0.000 1.068 117 A CA -0.117 51.873 52.037 -0.079 0.000 0.766 117 A CB -0.278 18.593 19.000 -0.215 0.000 1.003 117 A HN 0.266 nan 8.150 nan 0.000 0.497 118 L N 3.500 124.673 121.223 -0.083 0.000 2.260 118 L HA 0.490 4.823 4.340 -0.012 0.000 0.289 118 L C -1.153 175.668 176.870 -0.083 0.000 1.057 118 L CA -0.157 54.684 54.840 0.002 0.000 0.811 118 L CB -0.062 42.042 42.059 0.075 0.000 1.184 118 L HN 0.551 nan 8.230 nan 0.000 0.429 119 Y N 4.223 124.526 120.300 0.005 0.000 2.316 119 Y HA 0.534 5.077 4.550 -0.012 0.000 0.331 119 Y C 0.062 175.998 175.900 0.060 0.000 1.083 119 Y CA -0.228 57.892 58.100 0.033 0.000 1.206 119 Y CB 1.444 39.996 38.460 0.155 0.000 1.195 119 Y HN 0.332 nan 8.280 nan 0.000 0.497 120 V N 5.795 125.777 119.914 0.113 0.000 2.531 120 V HA 0.361 4.473 4.120 -0.012 0.000 0.301 120 V C -0.385 175.854 176.094 0.241 0.000 1.034 120 V CA -1.195 61.164 62.300 0.098 0.000 0.865 120 V CB 0.965 32.762 31.823 -0.044 0.000 0.995 120 V HN 0.573 nan 8.190 nan 0.000 0.424 121 F N 1.308 121.363 119.950 0.175 0.000 2.380 121 F HA 0.800 5.319 4.527 -0.012 0.000 0.319 121 F C 1.086 176.970 175.800 0.140 0.000 1.113 121 F CA -0.366 57.726 58.000 0.154 0.000 1.056 121 F CB 0.474 39.511 39.000 0.062 0.000 1.289 121 F HN 0.833 nan 8.300 nan 0.000 0.515 122 G N 1.464 110.389 108.800 0.208 0.000 2.323 122 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.292 122 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.292 122 G C 0.066 174.943 174.900 -0.039 0.000 1.040 122 G CA 0.217 45.355 45.100 0.065 0.000 0.942 122 G HN 1.170 nan 8.290 nan 0.000 0.506 123 N N 0.331 119.012 118.700 -0.033 0.000 2.219 123 N HA 0.187 4.920 4.740 -0.012 0.000 0.263 123 N C 1.598 176.987 175.510 -0.202 0.000 1.269 123 N CA 2.257 55.155 53.050 -0.252 0.000 0.831 123 N CB -0.052 38.159 38.487 -0.459 0.000 1.059 123 N HN 1.611 nan 8.380 nan 0.000 0.475 124 G N 1.687 110.358 108.800 -0.214 0.000 2.179 124 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.260 124 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.260 124 G C 0.326 175.172 174.900 -0.090 0.000 0.977 124 G CA 1.026 46.043 45.100 -0.138 0.000 0.641 124 G HN 1.002 nan 8.290 nan 0.000 0.533 125 T N -4.449 110.055 114.554 -0.085 0.000 2.762 125 T HA 0.659 5.002 4.350 -0.012 0.000 0.272 125 T C 1.451 176.109 174.700 -0.071 0.000 0.982 125 T CA 0.929 62.997 62.100 -0.054 0.000 1.013 125 T CB 1.080 69.938 68.868 -0.016 0.000 1.309 125 T HN 0.235 nan 8.240 nan 0.000 0.572 126 T N 2.667 117.207 114.554 -0.023 0.000 2.592 126 T HA -0.063 4.280 4.350 -0.012 0.000 0.267 126 T C -0.753 173.898 174.700 -0.082 0.000 1.060 126 T CA 2.192 64.292 62.100 -0.000 0.000 1.167 126 T CB -1.593 67.347 68.868 0.120 0.000 0.863 126 T HN 0.653 nan 8.240 nan 0.000 0.431 127 P HA -0.117 nan 4.420 nan 0.000 0.216 127 P C 1.188 178.345 177.300 -0.238 0.000 1.150 127 P CA 1.466 64.403 63.100 -0.272 0.000 0.837 127 P CB -0.100 31.163 31.700 -0.729 0.000 0.786 128 D N 0.129 120.409 120.400 -0.200 0.000 2.084 128 D HA -0.134 4.499 4.640 -0.012 0.000 0.194 128 D C 2.037 178.275 176.300 -0.103 0.000 0.990 128 D CA 1.050 55.005 54.000 -0.076 0.000 0.826 128 D CB -0.832 39.947 40.800 -0.034 0.000 0.971 128 D HN 0.083 nan 8.370 nan 0.000 0.453 129 I N 0.240 120.704 120.570 -0.177 0.000 2.163 129 I HA -0.254 3.909 4.170 -0.012 0.000 0.243 129 I C 2.522 178.420 176.117 -0.365 0.000 1.085 129 I CA 0.727 61.821 61.300 -0.344 0.000 1.347 129 I CB -0.206 37.585 38.000 -0.348 0.000 1.044 129 I HN 0.097 nan 8.210 nan 0.000 0.408 130 L N -0.225 120.872 121.223 -0.210 0.000 2.141 130 L HA -0.175 4.158 4.340 -0.012 0.000 0.209 130 L C 2.564 179.474 176.870 0.067 0.000 1.094 130 L CA 1.350 56.141 54.840 -0.081 0.000 0.763 130 L CB -0.915 41.102 42.059 -0.069 0.000 0.908 130 L HN 0.289 nan 8.230 nan 0.000 0.437 131 T N -0.771 113.789 114.554 0.009 0.000 2.777 131 T HA -0.136 4.207 4.350 -0.012 0.000 0.266 131 T C 2.046 176.803 174.700 0.095 0.000 1.040 131 T CA 1.018 63.162 62.100 0.074 0.000 1.141 131 T CB -0.111 68.773 68.868 0.028 0.000 0.868 131 T HN 0.272 nan 8.240 nan 0.000 0.444 132 R N -0.233 120.265 120.500 -0.002 0.000 2.096 132 R HA -0.096 4.237 4.340 -0.012 0.000 0.235 132 R C 2.323 178.642 176.300 0.032 0.000 1.127 132 R CA 1.401 57.499 56.100 -0.002 0.000 0.968 132 R CB -0.466 29.800 30.300 -0.056 0.000 0.861 132 R HN 0.465 nan 8.270 nan 0.000 0.440 133 Y N 0.326 120.529 120.300 -0.162 0.000 2.145 133 Y HA -0.323 4.219 4.550 -0.014 0.000 0.286 133 Y C 2.175 178.140 175.900 0.109 0.000 1.145 133 Y CA 1.542 59.644 58.100 0.004 0.000 1.148 133 Y CB -0.644 37.787 38.460 -0.048 0.000 0.981 133 Y HN 0.077 nan 8.280 nan 0.000 0.507 134 Y N 0.305 120.559 120.300 -0.076 0.000 2.128 134 Y HA -0.261 4.281 4.550 -0.013 0.000 0.284 134 Y C 2.085 177.899 175.900 -0.144 0.000 1.154 134 Y CA 2.111 60.139 58.100 -0.119 0.000 1.149 134 Y CB -0.584 37.904 38.460 0.046 0.000 0.976 134 Y HN 0.179 nan 8.280 nan 0.000 0.505 135 L N -0.567 120.608 121.223 -0.080 0.000 2.046 135 L HA -0.157 4.176 4.340 -0.012 0.000 0.208 135 L C 2.747 179.465 176.870 -0.253 0.000 1.077 135 L CA 1.278 56.002 54.840 -0.192 0.000 0.747 135 L CB -1.285 40.733 42.059 -0.069 0.000 0.896 135 L HN 0.412 nan 8.230 nan 0.000 0.432 136 G N -0.125 108.572 108.800 -0.171 0.000 2.421 136 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.216 136 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.216 136 G C 1.721 176.482 174.900 -0.232 0.000 1.171 136 G CA 0.811 45.824 45.100 -0.146 0.000 0.775 136 G HN 0.282 nan 8.290 nan 0.000 0.543 137 R N -0.280 119.995 120.500 -0.376 0.000 2.091 137 R HA -0.077 4.256 4.340 -0.012 0.000 0.238 137 R C 2.186 178.286 176.300 -0.332 0.000 1.136 137 R CA 1.485 57.353 56.100 -0.385 0.000 0.959 137 R CB -0.141 29.806 30.300 -0.587 0.000 0.856 137 R HN 0.255 nan 8.270 nan 0.000 0.437 138 Q N 0.453 119.981 119.800 -0.453 0.000 2.403 138 Q HA 0.054 4.387 4.340 -0.012 0.000 0.203 138 Q C -0.135 175.699 176.000 -0.276 0.000 0.932 138 Q CA 0.250 55.812 55.803 -0.401 0.000 0.945 138 Q CB 0.419 28.778 28.738 -0.631 0.000 1.045 138 Q HN 0.329 nan 8.270 nan 0.000 0.511 139 R N 0.108 120.459 120.500 -0.248 0.000 3.332 139 R HA -0.166 4.167 4.340 -0.012 0.000 0.263 139 R C -0.758 175.416 176.300 -0.209 0.000 1.053 139 R CA 0.244 56.234 56.100 -0.183 0.000 0.705 139 R CB -2.457 27.766 30.300 -0.128 0.000 1.166 139 R HN 0.144 nan 8.270 nan 0.000 0.427 140 L N -0.444 120.600 121.223 -0.299 0.000 2.333 140 L HA 0.467 4.800 4.340 -0.012 0.000 0.269 140 L C 0.311 176.940 176.870 -0.403 0.000 1.010 140 L CA -0.668 53.906 54.840 -0.445 0.000 0.818 140 L CB 1.814 43.470 42.059 -0.672 0.000 1.306 140 L HN -0.025 nan 8.230 nan 0.000 0.430 141 D N 0.173 120.341 120.400 -0.387 0.000 2.945 141 D HA 0.203 4.836 4.640 -0.012 0.000 0.340 141 D C -1.073 175.185 176.300 -0.070 0.000 1.240 141 D CA -0.310 53.581 54.000 -0.182 0.000 0.749 141 D CB 0.219 40.965 40.800 -0.089 0.000 1.217 141 D HN 0.100 nan 8.370 nan 0.000 0.514 142 Y N 0.703 121.004 120.300 0.001 0.000 2.497 142 Y HA 0.279 4.822 4.550 -0.012 0.000 0.334 142 Y C -1.751 174.126 175.900 -0.037 0.000 1.199 142 Y CA -2.614 55.481 58.100 -0.007 0.000 1.425 142 Y CB -0.234 38.232 38.460 0.009 0.000 1.291 142 Y HN 0.170 nan 8.280 nan 0.000 0.562 143 P HA 0.106 nan 4.420 nan 0.000 0.271 143 P C -0.682 176.561 177.300 -0.095 0.000 1.226 143 P CA 0.021 63.117 63.100 -0.007 0.000 0.765 143 P CB 0.433 32.116 31.700 -0.029 0.000 0.835 144 L N 3.696 124.819 121.223 -0.167 0.000 2.305 144 L HA 0.364 4.697 4.340 -0.012 0.000 0.281 144 L C 0.850 177.376 176.870 -0.573 0.000 1.085 144 L CA -0.192 54.418 54.840 -0.383 0.000 0.813 144 L CB 0.461 42.261 42.059 -0.431 0.000 1.157 144 L HN 0.394 nan 8.230 nan 0.000 0.436 145 N N 2.151 120.413 118.700 -0.730 0.000 2.399 145 N HA 0.211 4.944 4.740 -0.012 0.000 0.280 145 N C -0.760 174.380 175.510 -0.615 0.000 1.008 145 N CA -0.402 52.207 53.050 -0.734 0.000 0.894 145 N CB 1.212 39.022 38.487 -1.128 0.000 1.273 145 N HN 0.357 nan 8.380 nan 0.000 0.486 146 Y N 1.681 121.894 120.300 -0.145 0.000 2.658 146 Y HA 0.338 4.881 4.550 -0.012 0.000 0.276 146 Y C 1.747 177.619 175.900 -0.047 0.000 1.167 146 Y CA -0.278 57.796 58.100 -0.043 0.000 1.230 146 Y CB 0.068 38.506 38.460 -0.036 0.000 1.144 146 Y HN 0.703 nan 8.280 nan 0.000 0.529 147 A N -0.165 122.630 122.820 -0.042 0.000 1.978 147 A HA -0.128 4.185 4.320 -0.012 0.000 0.220 147 A C 0.215 177.629 177.584 -0.283 0.000 1.170 147 A CA 1.321 53.215 52.037 -0.239 0.000 0.636 147 A CB -0.570 18.160 19.000 -0.450 0.000 0.810 147 A HN 0.225 nan 8.150 nan 0.000 0.448 148 F N -0.133 119.956 119.950 0.233 0.000 2.427 148 F HA 0.322 4.842 4.527 -0.012 0.000 0.348 148 F C 0.855 176.767 175.800 0.187 0.000 1.125 148 F CA -1.279 56.824 58.000 0.170 0.000 0.989 148 F CB 1.220 40.306 39.000 0.143 0.000 1.165 148 F HN 0.249 nan 8.300 nan 0.000 0.442 149 N N -0.651 118.233 118.700 0.306 0.000 2.424 149 N HA -0.012 4.721 4.740 -0.012 0.000 0.178 149 N C 0.316 175.980 175.510 0.257 0.000 1.060 149 N CA 0.452 53.650 53.050 0.248 0.000 0.901 149 N CB -0.226 38.355 38.487 0.157 0.000 0.979 149 N HN 0.495 nan 8.380 nan 0.000 0.451 150 T N -5.070 109.583 114.554 0.166 0.000 2.932 150 T HA 0.752 5.095 4.350 -0.012 0.000 0.289 150 T C 0.994 175.511 174.700 -0.306 0.000 1.039 150 T CA -0.525 61.549 62.100 -0.042 0.000 1.024 150 T CB 1.874 70.673 68.868 -0.116 0.000 1.090 150 T HN 0.045 nan 8.240 nan 0.000 0.496 151 A N 1.612 123.899 122.820 -0.888 0.000 1.933 151 A HA 0.196 4.509 4.320 -0.012 0.000 0.218 151 A C 2.359 179.282 177.584 -1.102 0.000 1.175 151 A CA 1.841 53.101 52.037 -1.296 0.000 0.628 151 A CB -1.594 16.251 19.000 -1.924 0.000 0.814 151 A HN 1.164 nan 8.150 nan 0.000 0.444 152 G N -0.530 107.612 108.800 -1.096 0.000 2.422 152 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.218 152 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.218 152 G C 1.435 176.159 174.900 -0.294 0.000 1.146 152 G CA 1.037 45.858 45.100 -0.465 0.000 0.769 152 G HN 0.655 nan 8.290 nan 0.000 0.547 153 E N -0.106 119.914 120.200 -0.300 0.000 2.072 153 E HA 0.002 4.345 4.350 -0.012 0.000 0.191 153 E C 2.500 178.699 176.600 -0.669 0.000 0.985 153 E CA 0.367 56.555 56.400 -0.354 0.000 0.801 153 E CB -0.112 29.514 29.700 -0.124 0.000 0.750 153 E HN 0.450 nan 8.360 nan 0.000 0.452 154 I N 1.013 121.322 120.570 -0.435 0.000 2.208 154 I HA -0.286 3.877 4.170 -0.012 0.000 0.245 154 I C 2.326 178.242 176.117 -0.334 0.000 1.097 154 I CA 1.187 62.278 61.300 -0.349 0.000 1.363 154 I CB -0.418 37.557 38.000 -0.042 0.000 1.051 154 I HN 0.149 nan 8.210 nan 0.000 0.413 155 T N -0.232 114.167 114.554 -0.259 0.000 2.708 155 T HA -0.274 4.069 4.350 -0.012 0.000 0.266 155 T C 1.802 176.394 174.700 -0.180 0.000 1.037 155 T CA 1.654 63.668 62.100 -0.144 0.000 1.146 155 T CB -0.284 68.572 68.868 -0.020 0.000 0.865 155 T HN 0.256 nan 8.240 nan 0.000 0.435 156 Q N 1.221 120.879 119.800 -0.237 0.000 2.084 156 Q HA -0.007 4.326 4.340 -0.012 0.000 0.202 156 Q C 2.412 178.239 176.000 -0.289 0.000 0.978 156 Q CA 2.117 57.785 55.803 -0.225 0.000 0.844 156 Q CB -1.105 27.500 28.738 -0.222 0.000 0.898 156 Q HN 0.508 nan 8.270 nan 0.000 0.426 157 G N 0.471 108.966 108.800 -0.510 0.000 2.442 157 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.219 157 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.219 157 G C 1.466 176.205 174.900 -0.268 0.000 1.141 157 G CA 1.009 45.822 45.100 -0.478 0.000 0.763 157 G HN 0.432 nan 8.290 nan 0.000 0.554 158 I N 0.337 120.765 120.570 -0.237 0.000 2.179 158 I HA -0.121 4.042 4.170 -0.012 0.000 0.242 158 I C 2.650 178.707 176.117 -0.100 0.000 1.088 158 I CA 0.785 62.001 61.300 -0.140 0.000 1.357 158 I CB -0.211 37.731 38.000 -0.098 0.000 1.051 158 I HN 0.118 nan 8.210 nan 0.000 0.409 159 L N 0.441 121.605 121.223 -0.099 0.000 2.201 159 L HA -0.132 4.201 4.340 -0.012 0.000 0.212 159 L C 2.589 179.423 176.870 -0.060 0.000 1.105 159 L CA 1.020 55.819 54.840 -0.068 0.000 0.775 159 L CB -0.663 41.360 42.059 -0.061 0.000 0.913 159 L HN 0.238 nan 8.230 nan 0.000 0.440 160 A N -0.564 122.211 122.820 -0.075 0.000 2.169 160 A HA 0.280 4.593 4.320 -0.012 0.000 0.212 160 A C 1.808 179.370 177.584 -0.036 0.000 1.153 160 A CA 0.887 52.893 52.037 -0.051 0.000 0.756 160 A CB -0.205 18.764 19.000 -0.053 0.000 0.813 160 A HN 0.515 nan 8.150 nan 0.000 0.471 161 G N -0.800 107.972 108.800 -0.047 0.000 2.176 161 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.232 161 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.232 161 G C 0.963 175.849 174.900 -0.025 0.000 0.986 161 G CA 0.874 45.956 45.100 -0.030 0.000 0.643 161 G HN 0.510 nan 8.290 nan 0.000 0.522 162 K N 0.228 120.604 120.400 -0.040 0.000 2.186 162 K HA 0.391 4.704 4.320 -0.012 0.000 0.202 162 K C 0.904 177.442 176.600 -0.102 0.000 1.052 162 K CA 1.253 57.526 56.287 -0.024 0.000 0.965 162 K CB 0.219 32.737 32.500 0.030 0.000 0.746 162 K HN 0.386 nan 8.250 nan 0.000 0.457 163 V N 2.435 122.234 119.914 -0.191 0.000 2.384 163 V HA 0.243 4.356 4.120 -0.012 0.000 0.287 163 V C -0.344 175.704 176.094 -0.076 0.000 1.020 163 V CA -0.701 61.438 62.300 -0.270 0.000 0.850 163 V CB 1.481 33.043 31.823 -0.435 0.000 0.987 163 V HN 0.177 nan 8.190 nan 0.000 0.436 164 N N 2.950 121.658 118.700 0.013 0.000 2.197 164 N HA 0.197 4.929 4.740 -0.012 0.000 0.201 164 N C 0.266 175.788 175.510 0.020 0.000 1.148 164 N CA 0.043 53.100 53.050 0.012 0.000 0.883 164 N CB 0.560 39.053 38.487 0.011 0.000 1.012 164 N HN 0.676 nan 8.380 nan 0.000 0.507 165 R N 0.323 120.863 120.500 0.067 0.000 2.535 165 R HA 0.739 5.072 4.340 -0.012 0.000 0.274 165 R C -1.985 174.400 176.300 0.141 0.000 1.090 165 R CA -0.540 55.591 56.100 0.052 0.000 0.930 165 R CB 1.234 31.505 30.300 -0.049 0.000 1.223 165 R HN -0.026 nan 8.270 nan 0.000 0.441 166 A N 2.768 125.663 122.820 0.126 0.000 2.599 166 A HA 0.604 4.917 4.320 -0.012 0.000 0.290 166 A C -1.662 176.021 177.584 0.165 0.000 1.101 166 A CA -0.616 51.527 52.037 0.177 0.000 0.674 166 A CB 1.913 21.013 19.000 0.167 0.000 1.277 166 A HN 0.341 nan 8.150 nan 0.000 0.419 167 V N 0.824 120.864 119.914 0.210 0.000 2.483 167 V HA 0.724 4.837 4.120 -0.012 0.000 0.295 167 V C -0.348 175.976 176.094 0.382 0.000 1.035 167 V CA -0.254 62.185 62.300 0.232 0.000 0.896 167 V CB 1.080 32.994 31.823 0.152 0.000 0.986 167 V HN 0.728 nan 8.190 nan 0.000 0.447 168 L N 2.833 124.265 121.223 0.349 0.000 2.465 168 L HA 0.867 5.200 4.340 -0.012 0.000 0.257 168 L C 0.254 177.333 176.870 0.349 0.000 0.988 168 L CA -0.433 54.599 54.840 0.319 0.000 0.827 168 L CB 2.576 44.744 42.059 0.183 0.000 1.397 168 L HN 0.783 nan 8.230 nan 0.000 0.410 169 G N -0.181 108.806 108.800 0.311 0.000 2.788 169 G HA2 0.582 4.535 3.960 -0.012 0.000 0.293 169 G HA3 0.582 4.535 3.960 -0.012 0.000 0.293 169 G C -1.160 173.880 174.900 0.233 0.000 1.305 169 G CA -0.392 44.891 45.100 0.305 0.000 1.005 169 G HN 0.392 nan 8.290 nan 0.000 0.496 170 E N 0.436 120.712 120.200 0.126 0.000 2.366 170 E HA 0.185 4.528 4.350 -0.012 0.000 0.266 170 E C -1.482 175.026 176.600 -0.154 0.000 1.051 170 E CA -1.539 54.833 56.400 -0.047 0.000 0.884 170 E CB 2.165 31.805 29.700 -0.101 0.000 1.006 170 E HN 0.218 nan 8.360 nan 0.000 0.417 171 P HA 0.032 nan 4.420 nan 0.000 0.251 171 P C 0.929 178.010 177.300 -0.365 0.000 1.223 171 P CA 0.414 63.225 63.100 -0.482 0.000 0.796 171 P CB 0.105 31.433 31.700 -0.620 0.000 1.068 172 F N 0.320 120.222 119.950 -0.080 0.000 2.171 172 F HA -0.130 4.390 4.527 -0.012 0.000 0.300 172 F C 2.361 178.117 175.800 -0.074 0.000 1.090 172 F CA 0.861 58.811 58.000 -0.083 0.000 1.293 172 F CB -1.616 37.312 39.000 -0.119 0.000 1.013 172 F HN -0.132 nan 8.300 nan 0.000 0.486 173 L N -0.095 121.201 121.223 0.122 0.000 1.990 173 L HA -0.246 4.087 4.340 -0.012 0.000 0.213 173 L C 2.405 179.260 176.870 -0.025 0.000 1.072 173 L CA 1.962 56.829 54.840 0.044 0.000 0.755 173 L CB -1.281 40.788 42.059 0.017 0.000 0.889 173 L HN 0.023 nan 8.230 nan 0.000 0.432 174 S N -0.451 115.204 115.700 -0.075 0.000 2.368 174 S HA -0.131 4.332 4.470 -0.012 0.000 0.225 174 S C 1.976 176.534 174.600 -0.070 0.000 1.030 174 S CA 1.710 59.853 58.200 -0.095 0.000 0.999 174 S CB -0.459 62.659 63.200 -0.137 0.000 0.844 174 S HN 0.491 nan 8.310 nan 0.000 0.459 175 I N 1.590 122.121 120.570 -0.065 0.000 2.226 175 I HA -0.214 3.949 4.170 -0.012 0.000 0.245 175 I C 2.682 178.788 176.117 -0.019 0.000 1.100 175 I CA 1.121 62.395 61.300 -0.042 0.000 1.374 175 I CB -0.480 37.501 38.000 -0.033 0.000 1.057 175 I HN 0.265 nan 8.210 nan 0.000 0.413 176 A N 0.908 123.727 122.820 -0.002 0.000 1.902 176 A HA -0.151 4.162 4.320 -0.012 0.000 0.217 176 A C 2.296 179.871 177.584 -0.016 0.000 1.181 176 A CA 1.383 53.417 52.037 -0.005 0.000 0.623 176 A CB -0.863 18.142 19.000 0.009 0.000 0.818 176 A HN 0.372 nan 8.150 nan 0.000 0.443 177 L N -1.062 120.148 121.223 -0.022 0.000 2.083 177 L HA -0.178 4.155 4.340 -0.012 0.000 0.209 177 L C 2.811 179.663 176.870 -0.029 0.000 1.083 177 L CA 1.764 56.588 54.840 -0.028 0.000 0.752 177 L CB -0.426 41.608 42.059 -0.041 0.000 0.899 177 L HN 0.495 nan 8.230 nan 0.000 0.433 178 R N 0.736 121.216 120.500 -0.033 0.000 2.062 178 R HA -0.132 4.201 4.340 -0.012 0.000 0.229 178 R C 2.077 178.363 176.300 -0.024 0.000 1.128 178 R CA 1.327 57.409 56.100 -0.030 0.000 0.960 178 R CB 0.041 30.320 30.300 -0.035 0.000 0.855 178 R HN 0.237 nan 8.270 nan 0.000 0.432 179 K N -0.488 119.898 120.400 -0.023 0.000 2.418 179 K HA -0.022 4.291 4.320 -0.012 0.000 0.195 179 K C -0.208 176.380 176.600 -0.021 0.000 1.035 179 K CA 0.361 56.636 56.287 -0.021 0.000 1.003 179 K CB 0.312 32.799 32.500 -0.021 0.000 0.793 179 K HN 0.073 nan 8.250 nan 0.000 0.494 180 D N 0.214 120.601 120.400 -0.020 0.000 2.389 180 D HA 0.031 4.664 4.640 -0.012 0.000 0.256 180 D C 0.388 176.679 176.300 -0.016 0.000 1.239 180 D CA -0.202 53.786 54.000 -0.019 0.000 0.925 180 D CB 1.259 42.046 40.800 -0.021 0.000 1.145 180 D HN -0.016 nan 8.370 nan 0.000 0.542 181 S N 1.267 116.958 115.700 -0.014 0.000 2.603 181 S HA -0.035 4.428 4.470 -0.012 0.000 0.229 181 S C 1.077 175.671 174.600 -0.010 0.000 0.972 181 S CA 0.185 58.377 58.200 -0.013 0.000 0.935 181 S CB 0.063 63.255 63.200 -0.012 0.000 0.769 181 S HN 0.172 nan 8.310 nan 0.000 0.536 182 S N 0.928 116.623 115.700 -0.009 0.000 2.572 182 S HA 0.389 4.852 4.470 -0.012 0.000 0.228 182 S C -0.109 174.489 174.600 -0.004 0.000 0.963 182 S CA -0.553 57.644 58.200 -0.006 0.000 0.939 182 S CB -0.151 63.046 63.200 -0.005 0.000 0.804 182 S HN 0.481 nan 8.310 nan 0.000 0.480 183 L N 2.940 124.159 121.223 -0.006 0.000 2.350 183 L HA 0.501 4.834 4.340 -0.012 0.000 0.275 183 L C -0.155 176.715 176.870 -0.000 0.000 1.099 183 L CA 0.181 55.019 54.840 -0.003 0.000 0.808 183 L CB 0.524 42.580 42.059 -0.006 0.000 1.149 183 L HN -0.034 nan 8.230 nan 0.000 0.442 184 R N 4.754 125.259 120.500 0.008 0.000 2.744 184 R HA 0.491 4.824 4.340 -0.012 0.000 0.279 184 R C -1.062 175.254 176.300 0.026 0.000 0.977 184 R CA -0.847 55.261 56.100 0.012 0.000 0.906 184 R CB 1.621 31.931 30.300 0.017 0.000 1.197 184 R HN 0.626 nan 8.270 nan 0.000 0.463 185 I N 1.913 122.498 120.570 0.024 0.000 2.533 185 I HA -0.014 4.149 4.170 -0.012 0.000 0.284 185 I C 1.581 177.744 176.117 0.076 0.000 1.109 185 I CA 0.485 61.819 61.300 0.057 0.000 1.412 185 I CB 1.038 39.060 38.000 0.035 0.000 1.396 185 I HN 0.742 nan 8.210 nan 0.000 0.543 186 T N 1.832 116.443 114.554 0.096 0.000 2.971 186 T HA 0.541 4.884 4.350 -0.012 0.000 0.252 186 T C 0.299 175.072 174.700 0.123 0.000 1.022 186 T CA 0.010 62.172 62.100 0.103 0.000 0.980 186 T CB 0.542 69.472 68.868 0.103 0.000 1.044 186 T HN 0.643 nan 8.240 nan 0.000 0.501 187 A N 0.755 123.641 122.820 0.110 0.000 2.604 187 A HA 0.605 4.918 4.320 -0.012 0.000 0.295 187 A C -2.077 175.531 177.584 0.040 0.000 1.067 187 A CA -0.731 51.342 52.037 0.060 0.000 0.683 187 A CB 1.468 20.426 19.000 -0.069 0.000 1.281 187 A HN 0.139 nan 8.150 nan 0.000 0.407 188 D N 1.222 121.632 120.400 0.017 0.000 2.329 188 D HA 0.476 5.109 4.640 -0.012 0.000 0.232 188 D C -0.449 175.740 176.300 -0.186 0.000 1.088 188 D CA -0.255 53.680 54.000 -0.109 0.000 0.835 188 D CB 1.342 42.211 40.800 0.115 0.000 1.078 188 D HN 0.181 nan 8.370 nan 0.000 0.495 189 L N 4.017 125.041 121.223 -0.333 0.000 2.741 189 L HA 0.226 4.559 4.340 -0.012 0.000 0.237 189 L C 1.278 178.161 176.870 0.022 0.000 1.178 189 L CA 0.062 54.794 54.840 -0.180 0.000 0.973 189 L CB -0.386 41.544 42.059 -0.215 0.000 1.255 189 L HN 0.377 nan 8.230 nan 0.000 0.498 190 N N -1.073 117.521 118.700 -0.176 0.000 2.270 190 N HA 0.098 4.831 4.740 -0.012 0.000 0.198 190 N C -0.134 175.020 175.510 -0.594 0.000 1.117 190 N CA 0.170 53.075 53.050 -0.241 0.000 0.845 190 N CB 0.415 38.639 38.487 -0.439 0.000 0.980 190 N HN 0.369 nan 8.380 nan 0.000 0.486 191 H N 0.072 119.033 119.070 -0.182 0.000 2.572 191 H HA 0.136 4.687 4.556 -0.009 0.000 0.359 191 H C 0.929 176.027 175.328 -0.383 0.000 1.134 191 H CA -0.685 55.112 56.048 -0.418 0.000 1.187 191 H CB 2.818 32.500 29.762 -0.133 0.000 1.597 191 H HN -0.115 nan 8.280 nan 0.000 0.524 192 L N 2.121 123.090 121.223 -0.424 0.000 2.027 192 L HA -0.083 4.250 4.340 -0.012 0.000 0.206 192 L C 0.821 177.871 176.870 0.300 0.000 1.074 192 L CA 1.697 56.598 54.840 0.102 0.000 0.745 192 L CB 0.104 42.205 42.059 0.069 0.000 0.898 192 L HN 0.849 nan 8.230 nan 0.000 0.433 193 T N -6.654 107.987 114.554 0.145 0.000 2.812 193 T HA 0.228 4.571 4.350 -0.012 0.000 0.294 193 T C 0.410 175.134 174.700 0.039 0.000 1.159 193 T CA -0.434 61.731 62.100 0.109 0.000 1.008 193 T CB 0.755 69.670 68.868 0.078 0.000 1.289 193 T HN -0.030 nan 8.240 nan 0.000 0.514 194 D N 0.611 121.015 120.400 0.006 0.000 2.097 194 D HA -0.117 4.516 4.640 -0.012 0.000 0.195 194 D C 2.318 178.568 176.300 -0.084 0.000 0.989 194 D CA 1.876 55.843 54.000 -0.055 0.000 0.827 194 D CB -0.617 40.162 40.800 -0.035 0.000 0.966 194 D HN 0.819 nan 8.370 nan 0.000 0.456 195 N N 1.167 119.839 118.700 -0.047 0.000 2.635 195 N HA -0.151 4.582 4.740 -0.012 0.000 0.191 195 N C 0.643 176.116 175.510 -0.062 0.000 1.155 195 N CA 0.837 53.855 53.050 -0.052 0.000 0.927 195 N CB -0.338 38.132 38.487 -0.029 0.000 0.976 195 N HN 0.028 nan 8.380 nan 0.000 0.448 196 D N -0.221 120.141 120.400 -0.064 0.000 2.564 196 D HA 0.089 4.722 4.640 -0.012 0.000 0.226 196 D C 1.683 177.952 176.300 -0.052 0.000 1.149 196 D CA 0.231 54.207 54.000 -0.040 0.000 0.994 196 D CB 0.106 40.900 40.800 -0.011 0.000 1.029 196 D HN 0.371 nan 8.370 nan 0.000 0.517 197 T N 0.151 114.647 114.554 -0.097 0.000 2.962 197 T HA -0.182 4.161 4.350 -0.012 0.000 0.270 197 T C 1.775 176.494 174.700 0.032 0.000 1.088 197 T CA 0.368 62.410 62.100 -0.098 0.000 1.127 197 T CB -0.132 68.668 68.868 -0.113 0.000 0.883 197 T HN 0.291 nan 8.240 nan 0.000 0.493 198 L N 1.790 122.985 121.223 -0.047 0.000 2.044 198 L HA 0.363 4.696 4.340 -0.012 0.000 0.205 198 L C 1.359 178.210 176.870 -0.032 0.000 1.075 198 L CA 1.773 56.505 54.840 -0.179 0.000 0.747 198 L CB -1.206 40.666 42.059 -0.311 0.000 0.903 198 L HN 0.744 nan 8.230 nan 0.000 0.435 199 G N -2.099 106.724 108.800 0.039 0.000 2.796 199 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.226 199 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.226 199 G C -0.388 174.546 174.900 0.058 0.000 1.381 199 G CA -0.216 44.797 45.100 -0.145 0.000 0.867 199 G HN 0.215 nan 8.290 nan 0.000 0.552 200 F N 0.752 120.784 119.950 0.136 0.000 2.484 200 F HA 0.503 5.025 4.527 -0.008 0.000 0.360 200 F C 1.348 177.095 175.800 -0.088 0.000 1.101 200 F CA 0.284 58.318 58.000 0.056 0.000 1.251 200 F CB 1.204 40.149 39.000 -0.092 0.000 1.132 200 F HN 0.852 nan 8.300 nan 0.000 0.570 201 A N 3.836 126.691 122.820 0.060 0.000 2.990 201 A HA 0.179 4.492 4.320 -0.012 0.000 0.282 201 A C 0.851 178.027 177.584 -0.679 0.000 1.688 201 A CA -0.346 51.473 52.037 -0.364 0.000 1.391 201 A CB -0.600 18.383 19.000 -0.027 0.000 1.112 201 A HN 0.920 nan 8.150 nan 0.000 0.588 202 Q N 0.458 119.794 119.800 -0.772 0.000 2.408 202 Q HA 0.043 4.376 4.340 -0.012 0.000 0.205 202 Q C -0.231 175.524 176.000 -0.408 0.000 0.919 202 Q CA 0.670 55.957 55.803 -0.861 0.000 0.932 202 Q CB 0.391 28.790 28.738 -0.564 0.000 1.058 202 Q HN 0.605 nan 8.270 nan 0.000 0.517 203 T N 0.839 115.178 114.554 -0.359 0.000 2.824 203 T HA 0.625 4.968 4.350 -0.012 0.000 0.282 203 T C -1.043 173.574 174.700 -0.138 0.000 0.993 203 T CA -0.611 61.374 62.100 -0.191 0.000 0.967 203 T CB 1.717 70.479 68.868 -0.177 0.000 0.960 203 T HN 0.131 nan 8.240 nan 0.000 0.441 204 A N 2.700 125.506 122.820 -0.024 0.000 2.318 204 A HA 0.750 5.063 4.320 -0.012 0.000 0.324 204 A C -0.392 177.242 177.584 0.085 0.000 1.170 204 A CA -0.655 51.400 52.037 0.029 0.000 0.810 204 A CB 0.858 19.901 19.000 0.072 0.000 1.198 204 A HN 0.682 nan 8.150 nan 0.000 0.484 205 V N 3.756 123.757 119.914 0.144 0.000 2.364 205 V HA 0.469 4.582 4.120 -0.012 0.000 0.272 205 V C 0.304 176.491 176.094 0.156 0.000 1.036 205 V CA -0.285 62.142 62.300 0.211 0.000 0.880 205 V CB 0.774 32.830 31.823 0.388 0.000 0.991 205 V HN 0.915 nan 8.190 nan 0.000 0.460 206 V N 3.978 123.956 119.914 0.108 0.000 2.919 206 V HA 0.902 5.015 4.120 -0.012 0.000 0.316 206 V C -0.953 175.199 176.094 0.096 0.000 1.077 206 V CA -0.776 61.559 62.300 0.057 0.000 0.977 206 V CB 1.841 33.675 31.823 0.018 0.000 1.039 206 V HN 0.854 nan 8.190 nan 0.000 0.441 207 Y N -0.076 120.193 120.300 -0.052 0.000 2.588 207 Y HA 0.891 5.434 4.550 -0.012 0.000 0.343 207 Y C -0.108 175.777 175.900 -0.024 0.000 1.065 207 Y CA -0.405 57.651 58.100 -0.073 0.000 1.038 207 Y CB 1.091 39.467 38.460 -0.140 0.000 1.297 207 Y HN 0.978 nan 8.280 nan 0.000 0.467 208 T N -1.725 112.885 114.554 0.094 0.000 2.912 208 T HA 0.427 4.770 4.350 -0.012 0.000 0.280 208 T C -2.185 172.577 174.700 0.103 0.000 0.989 208 T CA -2.137 59.982 62.100 0.032 0.000 0.995 208 T CB 1.518 70.412 68.868 0.043 0.000 1.077 208 T HN 0.492 nan 8.240 nan 0.000 0.531 209 P HA -0.009 nan 4.420 nan 0.000 0.218 209 P C 0.991 178.328 177.300 0.062 0.000 1.148 209 P CA 0.984 64.124 63.100 0.066 0.000 0.822 209 P CB -0.376 31.340 31.700 0.027 0.000 0.784 213 K N 0.193 120.463 120.400 -0.215 0.000 2.360 213 K HA -0.102 4.211 4.320 -0.012 0.000 0.201 213 K C 0.636 177.139 176.600 -0.162 0.000 1.046 213 K CA 1.472 57.614 56.287 -0.243 0.000 0.945 213 K CB -0.185 32.086 32.500 -0.381 0.000 0.750 213 K HN 0.158 nan 8.250 nan 0.000 0.464 214 Y N 1.071 121.336 120.300 -0.058 0.000 2.458 214 Y HA 0.271 4.814 4.550 -0.012 0.000 0.256 214 Y C 2.177 178.041 175.900 -0.061 0.000 1.159 214 Y CA -1.212 56.861 58.100 -0.044 0.000 1.261 214 Y CB -0.079 38.364 38.460 -0.029 0.000 1.119 214 Y HN 0.053 nan 8.280 nan 0.000 0.524 215 R N 0.563 121.040 120.500 -0.038 0.000 2.082 215 R HA -0.151 4.182 4.340 -0.012 0.000 0.234 215 R C 1.673 177.989 176.300 0.028 0.000 1.136 215 R CA 1.888 57.895 56.100 -0.156 0.000 0.935 215 R CB -0.254 29.841 30.300 -0.341 0.000 0.842 215 R HN 0.121 nan 8.270 nan 0.000 0.430 216 I N 1.218 121.809 120.570 0.036 0.000 2.163 216 I HA -0.227 3.936 4.170 -0.012 0.000 0.243 216 I C 2.591 178.755 176.117 0.077 0.000 1.085 216 I CA 1.593 62.930 61.300 0.062 0.000 1.347 216 I CB -1.611 36.417 38.000 0.047 0.000 1.044 216 I HN 0.354 nan 8.210 nan 0.000 0.408 217 A N 0.654 123.527 122.820 0.089 0.000 1.883 217 A HA -0.285 4.028 4.320 -0.012 0.000 0.217 217 A C 2.350 179.972 177.584 0.065 0.000 1.186 217 A CA 1.766 53.839 52.037 0.061 0.000 0.624 217 A CB -1.191 17.842 19.000 0.055 0.000 0.822 217 A HN 0.410 nan 8.150 nan 0.000 0.444 218 F N 0.770 120.703 119.950 -0.029 0.000 2.134 218 F HA -0.145 4.375 4.527 -0.012 0.000 0.299 218 F C 2.251 178.065 175.800 0.024 0.000 1.097 218 F CA 2.151 60.156 58.000 0.008 0.000 1.264 218 F CB -0.169 38.853 39.000 0.036 0.000 1.001 218 F HN 0.358 nan 8.300 nan 0.000 0.479 219 E N 0.020 120.326 120.200 0.176 0.000 2.051 219 E HA -0.223 4.120 4.350 -0.012 0.000 0.192 219 E C 1.828 178.349 176.600 -0.133 0.000 0.991 219 E CA 1.380 57.724 56.400 -0.093 0.000 0.799 219 E CB -0.294 29.442 29.700 0.060 0.000 0.748 219 E HN 0.436 nan 8.360 nan 0.000 0.449 220 D N 0.698 121.077 120.400 -0.035 0.000 2.116 220 D HA -0.176 4.457 4.640 -0.012 0.000 0.193 220 D C 1.864 178.130 176.300 -0.057 0.000 0.998 220 D CA 1.506 55.485 54.000 -0.034 0.000 0.836 220 D CB -0.306 40.487 40.800 -0.012 0.000 0.951 220 D HN 0.184 nan 8.370 nan 0.000 0.449 221 A N 0.335 123.120 122.820 -0.057 0.000 1.968 221 A HA -0.084 4.229 4.320 -0.012 0.000 0.217 221 A C 2.097 179.757 177.584 0.126 0.000 1.169 221 A CA 0.702 52.753 52.037 0.023 0.000 0.638 221 A CB -0.497 18.438 19.000 -0.108 0.000 0.812 221 A HN 0.215 nan 8.150 nan 0.000 0.446 222 L N -0.061 121.095 121.223 -0.112 0.000 2.093 222 L HA -0.047 4.286 4.340 -0.012 0.000 0.208 222 L C 2.353 178.968 176.870 -0.425 0.000 1.085 222 L CA 1.630 56.141 54.840 -0.548 0.000 0.755 222 L CB -0.639 40.856 42.059 -0.940 0.000 0.904 222 L HN 0.331 nan 8.230 nan 0.000 0.435 223 R N -0.559 119.775 120.500 -0.276 0.000 2.091 223 R HA -0.168 4.165 4.340 -0.012 0.000 0.238 223 R C 2.221 178.454 176.300 -0.111 0.000 1.136 223 R CA 1.435 57.438 56.100 -0.161 0.000 0.959 223 R CB -0.678 29.567 30.300 -0.091 0.000 0.856 223 R HN 0.518 nan 8.270 nan 0.000 0.437 224 A N 0.165 122.944 122.820 -0.069 0.000 1.902 224 A HA -0.179 4.134 4.320 -0.012 0.000 0.217 224 A C 2.193 179.759 177.584 -0.031 0.000 1.181 224 A CA 1.825 53.850 52.037 -0.019 0.000 0.623 224 A CB -0.603 18.406 19.000 0.015 0.000 0.818 224 A HN 0.314 nan 8.150 nan 0.000 0.443 225 S N -1.280 114.363 115.700 -0.094 0.000 2.382 225 S HA -0.176 4.287 4.470 -0.012 0.000 0.228 225 S C 1.971 176.457 174.600 -0.190 0.000 1.027 225 S CA 1.521 59.614 58.200 -0.178 0.000 0.991 225 S CB -0.738 62.169 63.200 -0.488 0.000 0.823 225 S HN 0.660 nan 8.310 nan 0.000 0.469 226 C N 0.974 120.140 119.300 -0.224 0.000 2.446 226 C HA -0.015 4.438 4.460 -0.012 0.000 0.277 226 C C 2.784 177.762 174.990 -0.019 0.000 1.275 226 C CA 1.101 60.040 59.018 -0.131 0.000 1.727 226 C CB -1.415 26.256 27.740 -0.114 0.000 2.010 226 C HN 0.750 nan 8.230 nan 0.000 0.486 227 Q N 1.088 120.887 119.800 -0.001 0.000 2.084 227 Q HA -0.244 4.089 4.340 -0.012 0.000 0.202 227 Q C 2.275 178.322 176.000 0.078 0.000 0.978 227 Q CA 1.748 57.583 55.803 0.052 0.000 0.844 227 Q CB -0.173 28.598 28.738 0.055 0.000 0.898 227 Q HN 0.660 nan 8.270 nan 0.000 0.426 228 K N -0.417 120.036 120.400 0.089 0.000 2.057 228 K HA -0.144 4.169 4.320 -0.012 0.000 0.207 228 K C 1.973 178.662 176.600 0.148 0.000 1.049 228 K CA 1.097 57.490 56.287 0.176 0.000 0.931 228 K CB -0.240 32.332 32.500 0.121 0.000 0.714 228 K HN 0.283 nan 8.250 nan 0.000 0.440 229 A N 0.582 123.441 122.820 0.065 0.000 1.892 229 A HA -0.151 4.162 4.320 -0.012 0.000 0.218 229 A C 2.225 179.835 177.584 0.043 0.000 1.188 229 A CA 1.891 53.958 52.037 0.051 0.000 0.631 229 A CB -0.702 18.307 19.000 0.015 0.000 0.822 229 A HN 0.190 nan 8.150 nan 0.000 0.447 230 V N -0.446 119.488 119.914 0.034 0.000 2.453 230 V HA -0.185 3.928 4.120 -0.012 0.000 0.247 230 V C 2.612 178.672 176.094 -0.056 0.000 1.048 230 V CA 2.104 64.409 62.300 0.009 0.000 1.049 230 V CB -0.708 31.137 31.823 0.036 0.000 0.672 230 V HN 0.519 nan 8.190 nan 0.000 0.457 231 R N -1.405 119.037 120.500 -0.097 0.000 2.127 231 R HA 0.038 4.371 4.340 -0.012 0.000 0.217 231 R C 0.279 176.197 176.300 -0.637 0.000 1.074 231 R CA 0.784 56.678 56.100 -0.344 0.000 0.991 231 R CB 0.097 30.173 30.300 -0.373 0.000 0.895 231 R HN 0.489 nan 8.270 nan 0.000 0.450 232 Y N 0.447 120.753 120.300 0.010 0.000 2.495 232 Y HA 0.252 4.796 4.550 -0.011 0.000 0.362 232 Y C -1.789 174.119 175.900 0.013 0.000 0.956 232 Y CA -2.425 55.681 58.100 0.009 0.000 1.127 232 Y CB 1.011 39.478 38.460 0.011 0.000 1.173 232 Y HN -0.005 nan 8.280 nan 0.000 0.639 233 P HA -0.165 nan 4.420 nan 0.000 0.217 233 P C 0.946 178.288 177.300 0.069 0.000 1.151 233 P CA 1.520 64.651 63.100 0.051 0.000 0.828 233 P CB 0.566 32.269 31.700 0.005 0.000 0.788 234 K N 0.089 120.532 120.400 0.071 0.000 2.057 234 K HA -0.137 4.176 4.320 -0.012 0.000 0.206 234 K C 2.117 178.783 176.600 0.110 0.000 1.050 234 K CA 1.446 57.776 56.287 0.073 0.000 0.935 234 K CB -0.271 32.259 32.500 0.050 0.000 0.715 234 K HN 0.124 nan 8.250 nan 0.000 0.439 235 E N 0.162 120.436 120.200 0.123 0.000 2.106 235 E HA -0.102 4.241 4.350 -0.012 0.000 0.192 235 E C 1.955 178.651 176.600 0.159 0.000 0.984 235 E CA 1.369 57.845 56.400 0.126 0.000 0.806 235 E CB -0.223 29.536 29.700 0.098 0.000 0.750 235 E HN 0.192 nan 8.360 nan 0.000 0.458 236 T N 0.737 115.375 114.554 0.140 0.000 2.708 236 T HA -0.105 4.238 4.350 -0.012 0.000 0.266 236 T C 1.930 176.708 174.700 0.130 0.000 1.037 236 T CA 1.053 63.225 62.100 0.120 0.000 1.146 236 T CB -0.270 68.656 68.868 0.097 0.000 0.865 236 T HN 0.084 nan 8.240 nan 0.000 0.435 237 I N 0.308 120.949 120.570 0.118 0.000 2.163 237 I HA -0.226 3.937 4.170 -0.012 0.000 0.243 237 I C 2.488 178.691 176.117 0.144 0.000 1.085 237 I CA 1.612 62.978 61.300 0.110 0.000 1.347 237 I CB -0.409 37.630 38.000 0.065 0.000 1.044 237 I HN 0.297 nan 8.210 nan 0.000 0.408 238 H N 0.183 119.294 119.070 0.069 0.000 2.319 238 H HA -0.218 4.331 4.556 -0.012 0.000 0.297 238 H C 2.507 177.894 175.328 0.097 0.000 1.097 238 H CA 2.222 58.311 56.048 0.068 0.000 1.285 238 H CB -0.058 29.737 29.762 0.054 0.000 1.368 238 H HN 0.183 nan 8.280 nan 0.000 0.495 239 S N -0.897 114.917 115.700 0.190 0.000 2.368 239 S HA -0.093 4.370 4.470 -0.012 0.000 0.224 239 S C 2.230 176.963 174.600 0.222 0.000 1.029 239 S CA 1.201 59.520 58.200 0.198 0.000 0.988 239 S CB -0.359 62.955 63.200 0.190 0.000 0.838 239 S HN 0.443 nan 8.310 nan 0.000 0.462 240 L N 1.010 122.330 121.223 0.162 0.000 2.083 240 L HA -0.111 4.222 4.340 -0.012 0.000 0.209 240 L C 2.654 179.606 176.870 0.137 0.000 1.083 240 L CA 1.583 56.524 54.840 0.168 0.000 0.752 240 L CB -0.510 41.709 42.059 0.267 0.000 0.899 240 L HN 0.377 nan 8.230 nan 0.000 0.433 241 E N -0.123 120.129 120.200 0.088 0.000 2.047 241 E HA -0.221 4.122 4.350 -0.012 0.000 0.191 241 E C 2.120 178.694 176.600 -0.043 0.000 0.987 241 E CA 1.133 57.544 56.400 0.019 0.000 0.799 241 E CB -0.043 29.639 29.700 -0.029 0.000 0.752 241 E HN 0.492 nan 8.360 nan 0.000 0.449 242 E N 0.019 120.159 120.200 -0.101 0.000 2.118 242 E HA -0.194 4.149 4.350 -0.012 0.000 0.195 242 E C 1.504 178.000 176.600 -0.173 0.000 0.992 242 E CA 1.046 57.349 56.400 -0.161 0.000 0.804 242 E CB -0.122 29.451 29.700 -0.211 0.000 0.741 242 E HN 0.397 nan 8.360 nan 0.000 0.458 243 H N -1.050 117.990 119.070 -0.049 0.000 2.543 243 H HA 0.157 4.706 4.556 -0.011 0.000 0.269 243 H C 1.057 176.350 175.328 -0.059 0.000 1.005 243 H CA 0.578 56.602 56.048 -0.041 0.000 1.146 243 H CB 0.472 30.219 29.762 -0.024 0.000 1.353 243 H HN 0.295 nan 8.280 nan 0.000 0.595 244 G N 0.711 109.516 108.800 0.010 0.000 2.179 244 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.257 244 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.257 244 G C 0.922 175.772 174.900 -0.084 0.000 1.010 244 G CA 0.668 45.750 45.100 -0.031 0.000 0.736 244 G HN 0.330 nan 8.290 nan 0.000 0.513 245 I N -1.392 119.102 120.570 -0.127 0.000 2.400 245 I HA 0.284 4.447 4.170 -0.012 0.000 0.248 245 I C 1.057 176.791 176.117 -0.639 0.000 1.109 245 I CA 0.900 61.971 61.300 -0.383 0.000 1.425 245 I CB -0.782 36.961 38.000 -0.429 0.000 1.094 245 I HN 0.146 nan 8.210 nan 0.000 0.425 246 F N 0.046 119.977 119.950 -0.032 0.000 2.577 246 F HA 0.679 5.199 4.527 -0.011 0.000 0.318 246 F C 0.572 176.340 175.800 -0.053 0.000 1.065 246 F CA -1.438 56.525 58.000 -0.061 0.000 0.929 246 F CB 0.995 39.950 39.000 -0.075 0.000 1.237 246 F HN -0.189 nan 8.300 nan 0.000 0.468 247 A N 1.279 124.184 122.820 0.142 0.000 2.425 247 A HA 0.213 4.526 4.320 -0.012 0.000 0.242 247 A C 0.078 177.692 177.584 0.050 0.000 1.077 247 A CA -0.364 51.708 52.037 0.059 0.000 0.781 247 A CB 0.109 19.127 19.000 0.029 0.000 1.020 247 A HN 0.796 nan 8.150 nan 0.000 0.494 248 Q N 0.220 120.033 119.800 0.022 0.000 2.300 248 Q HA 0.345 4.678 4.340 -0.012 0.000 0.280 248 Q C 1.216 177.219 176.000 0.005 0.000 1.033 248 Q CA 1.229 57.040 55.803 0.013 0.000 0.903 248 Q CB 0.091 28.831 28.738 0.002 0.000 1.195 248 Q HN 1.754 nan 8.270 nan 0.000 0.386 249 G N 2.608 111.409 108.800 0.002 0.000 2.184 249 G HA2 -0.396 3.557 3.960 -0.012 0.000 0.264 249 G HA3 -0.396 3.557 3.960 -0.012 0.000 0.264 249 G C 0.748 175.624 174.900 -0.041 0.000 0.975 249 G CA 0.601 45.692 45.100 -0.015 0.000 0.642 249 G HN 0.887 nan 8.290 nan 0.000 0.536 250 A N -0.404 122.386 122.820 -0.049 0.000 1.877 250 A HA 0.464 4.777 4.320 -0.012 0.000 0.216 250 A C 1.392 178.873 177.584 -0.171 0.000 1.186 250 A CA 1.409 53.385 52.037 -0.102 0.000 0.620 250 A CB -0.088 18.856 19.000 -0.094 0.000 0.822 250 A HN 0.801 nan 8.150 nan 0.000 0.443 251 L N 0.207 121.314 121.223 -0.194 0.000 2.343 251 L HA 0.475 4.808 4.340 -0.012 0.000 0.275 251 L C 0.451 177.251 176.870 -0.117 0.000 1.056 251 L CA -0.360 54.350 54.840 -0.217 0.000 0.804 251 L CB 1.832 43.712 42.059 -0.299 0.000 1.203 251 L HN 0.421 nan 8.230 nan 0.000 0.440 252 T N -1.911 112.579 114.554 -0.106 0.000 2.907 252 T HA 0.441 4.784 4.350 -0.012 0.000 0.290 252 T C -2.333 172.330 174.700 -0.062 0.000 1.066 252 T CA -1.935 60.125 62.100 -0.066 0.000 1.012 252 T CB 2.030 70.862 68.868 -0.060 0.000 1.184 252 T HN 0.203 nan 8.240 nan 0.000 0.522 253 P HA -0.029 nan 4.420 nan 0.000 0.218 253 P C 1.265 178.537 177.300 -0.046 0.000 1.148 253 P CA 1.142 64.220 63.100 -0.036 0.000 0.822 253 P CB 0.057 31.742 31.700 -0.026 0.000 0.784 254 K N -0.702 119.665 120.400 -0.055 0.000 2.147 254 K HA -0.060 4.253 4.320 -0.012 0.000 0.205 254 K C 2.119 178.666 176.600 -0.087 0.000 1.049 254 K CA 1.422 57.669 56.287 -0.066 0.000 0.936 254 K CB -0.373 32.086 32.500 -0.069 0.000 0.722 254 K HN 0.136 nan 8.250 nan 0.000 0.446 255 S N 1.495 117.134 115.700 -0.101 0.000 2.356 255 S HA -0.114 4.349 4.470 -0.012 0.000 0.223 255 S C 1.972 176.516 174.600 -0.093 0.000 1.032 255 S CA 1.061 59.186 58.200 -0.126 0.000 1.005 255 S CB -0.236 62.865 63.200 -0.164 0.000 0.867 255 S HN 0.217 nan 8.310 nan 0.000 0.449 256 I N 1.637 122.164 120.570 -0.072 0.000 2.226 256 I HA -0.215 3.948 4.170 -0.012 0.000 0.245 256 I C 2.569 178.684 176.117 -0.003 0.000 1.100 256 I CA 1.329 62.609 61.300 -0.034 0.000 1.374 256 I CB -0.481 37.505 38.000 -0.023 0.000 1.057 256 I HN 0.351 nan 8.210 nan 0.000 0.413 257 E N 0.658 120.850 120.200 -0.014 0.000 2.085 257 E HA -0.237 4.106 4.350 -0.012 0.000 0.194 257 E C 2.297 178.918 176.600 0.034 0.000 0.994 257 E CA 1.144 57.548 56.400 0.006 0.000 0.801 257 E CB -0.103 29.590 29.700 -0.012 0.000 0.743 257 E HN 0.410 nan 8.360 nan 0.000 0.453 258 R N -0.099 120.397 120.500 -0.006 0.000 2.193 258 R HA -0.081 4.252 4.340 -0.012 0.000 0.229 258 R C 2.217 178.623 176.300 0.177 0.000 1.110 258 R CA 0.914 57.027 56.100 0.021 0.000 0.988 258 R CB -0.280 29.862 30.300 -0.263 0.000 0.871 258 R HN 0.280 nan 8.270 nan 0.000 0.458 259 C N 0.767 120.135 119.300 0.113 0.000 2.456 259 C HA 0.069 4.522 4.460 -0.012 0.000 0.279 259 C C 0.352 175.449 174.990 0.178 0.000 1.427 259 C CA -0.239 58.864 59.018 0.141 0.000 1.778 259 C CB -0.421 27.367 27.740 0.081 0.000 1.842 259 C HN 0.415 nan 8.230 nan 0.000 0.531 260 K N 0.530 121.035 120.400 0.175 0.000 3.653 260 K HA -0.183 4.130 4.320 -0.012 0.000 0.275 260 K C -0.585 176.199 176.600 0.305 0.000 0.962 260 K CA 0.599 57.016 56.287 0.217 0.000 0.773 260 K CB -1.796 30.860 32.500 0.260 0.000 1.463 260 K HN 0.591 nan 8.250 nan 0.000 0.450 261 I N 1.306 122.014 120.570 0.230 0.000 2.396 261 I HA 0.248 4.411 4.170 -0.012 0.000 0.289 261 I C 0.076 176.400 176.117 0.346 0.000 1.056 261 I CA -0.334 61.111 61.300 0.242 0.000 1.365 261 I CB 0.413 38.487 38.000 0.124 0.000 1.407 261 I HN 0.267 nan 8.210 nan 0.000 0.509 262 Y N 7.082 127.534 120.300 0.253 0.000 2.380 262 Y HA 0.211 4.756 4.550 -0.008 0.000 0.320 262 Y C -1.765 174.343 175.900 0.347 0.000 1.272 262 Y CA -1.038 57.189 58.100 0.212 0.000 1.165 262 Y CB 0.802 39.319 38.460 0.095 0.000 1.319 262 Y HN 0.452 nan 8.280 nan 0.000 0.443 263 Y N 6.910 127.019 120.300 -0.319 0.000 2.350 263 Y HA 0.696 5.239 4.550 -0.010 0.000 0.340 263 Y C -1.418 174.379 175.900 -0.171 0.000 1.006 263 Y CA -0.549 57.464 58.100 -0.145 0.000 1.166 263 Y CB 0.619 38.956 38.460 -0.205 0.000 1.168 263 Y HN 0.599 nan 8.280 nan 0.000 0.502 264 L N 6.283 127.199 121.223 -0.512 0.000 2.341 264 L HA 0.422 4.755 4.340 -0.012 0.000 0.278 264 L C 0.044 176.493 176.870 -0.701 0.000 1.005 264 L CA -1.008 53.599 54.840 -0.390 0.000 0.818 264 L CB 1.916 44.002 42.059 0.044 0.000 1.259 264 L HN 0.749 nan 8.230 nan 0.000 0.418 265 S N 1.798 117.254 115.700 -0.406 0.000 2.579 265 S HA 0.244 4.707 4.470 -0.012 0.000 0.275 265 S C 1.191 175.760 174.600 -0.052 0.000 1.345 265 S CA 0.017 58.127 58.200 -0.150 0.000 1.031 265 S CB 1.631 64.868 63.200 0.062 0.000 0.892 265 S HN 0.728 nan 8.310 nan 0.000 0.529 266 A N 2.451 125.269 122.820 -0.003 0.000 1.978 266 A HA -0.029 4.284 4.320 -0.012 0.000 0.220 266 A C 1.876 179.475 177.584 0.026 0.000 1.170 266 A CA 1.542 53.582 52.037 0.005 0.000 0.636 266 A CB -1.014 17.959 19.000 -0.045 0.000 0.810 266 A HN 0.844 nan 8.150 nan 0.000 0.448 267 I N 0.373 120.962 120.570 0.031 0.000 2.127 267 I HA -0.219 3.944 4.170 -0.012 0.000 0.241 267 I C 2.186 178.325 176.117 0.037 0.000 1.075 267 I CA 1.583 62.905 61.300 0.037 0.000 1.334 267 I CB -0.632 37.393 38.000 0.042 0.000 1.040 267 I HN 0.217 nan 8.210 nan 0.000 0.405 268 E N 0.705 120.924 120.200 0.031 0.000 2.204 268 E HA 0.006 4.349 4.350 -0.012 0.000 0.194 268 E C 1.788 178.409 176.600 0.034 0.000 0.989 268 E CA 1.235 57.651 56.400 0.027 0.000 0.824 268 E CB -0.300 29.411 29.700 0.018 0.000 0.756 268 E HN 0.521 nan 8.360 nan 0.000 0.477 269 A N 0.842 123.697 122.820 0.057 0.000 2.545 269 A HA 0.117 4.430 4.320 -0.012 0.000 0.277 269 A C 1.724 179.381 177.584 0.122 0.000 1.301 269 A CA -0.181 51.919 52.037 0.105 0.000 0.935 269 A CB -0.092 19.037 19.000 0.214 0.000 1.093 269 A HN 0.040 nan 8.150 nan 0.000 0.519 270 K N 0.431 120.884 120.400 0.089 0.000 2.103 270 K HA -0.209 4.104 4.320 -0.012 0.000 0.207 270 K C 0.811 177.480 176.600 0.116 0.000 1.048 270 K CA 1.959 58.304 56.287 0.097 0.000 0.930 270 K CB -0.054 32.490 32.500 0.074 0.000 0.716 270 K HN 0.374 nan 8.250 nan 0.000 0.444 271 D N 0.259 120.720 120.400 0.100 0.000 2.144 271 D HA -0.104 4.529 4.640 -0.012 0.000 0.200 271 D C 1.741 178.128 176.300 0.146 0.000 0.978 271 D CA 1.308 55.371 54.000 0.105 0.000 0.833 271 D CB -0.181 40.664 40.800 0.074 0.000 0.961 271 D HN 0.362 nan 8.370 nan 0.000 0.470 272 A N 0.685 123.607 122.820 0.170 0.000 2.015 272 A HA -0.003 4.310 4.320 -0.012 0.000 0.219 272 A C 1.515 179.282 177.584 0.305 0.000 1.163 272 A CA 0.460 52.647 52.037 0.250 0.000 0.646 272 A CB -0.209 18.972 19.000 0.301 0.000 0.806 272 A HN 0.071 nan 8.150 nan 0.000 0.448 276 F N 2.227 122.259 119.950 0.136 0.000 2.069 276 F HA 0.147 4.666 4.527 -0.013 0.000 0.298 276 F C 2.319 178.098 175.800 -0.036 0.000 1.113 276 F CA 1.925 59.960 58.000 0.059 0.000 1.214 276 F CB -0.301 38.763 39.000 0.107 0.000 0.978 276 F HN 0.083 nan 8.300 nan 0.000 0.474 277 L N 0.011 121.162 121.223 -0.120 0.000 2.046 277 L HA -0.214 4.119 4.340 -0.012 0.000 0.208 277 L C 2.747 179.483 176.870 -0.223 0.000 1.077 277 L CA 1.677 56.374 54.840 -0.239 0.000 0.747 277 L CB -0.703 41.335 42.059 -0.035 0.000 0.896 277 L HN 0.136 nan 8.230 nan 0.000 0.432 278 R N 0.162 120.592 120.500 -0.116 0.000 2.081 278 R HA -0.219 4.114 4.340 -0.012 0.000 0.235 278 R C 2.327 178.556 176.300 -0.119 0.000 1.131 278 R CA 1.497 57.545 56.100 -0.087 0.000 0.960 278 R CB -0.262 30.023 30.300 -0.026 0.000 0.856 278 R HN 0.177 nan 8.270 nan 0.000 0.436 279 L N 0.895 122.016 121.223 -0.170 0.000 2.012 279 L HA -0.182 4.151 4.340 -0.012 0.000 0.210 279 L C 2.006 178.780 176.870 -0.160 0.000 1.073 279 L CA 1.686 56.418 54.840 -0.180 0.000 0.748 279 L CB -0.449 41.410 42.059 -0.332 0.000 0.891 279 L HN 0.212 nan 8.230 nan 0.000 0.431 280 I N -0.077 120.256 120.570 -0.395 0.000 2.208 280 I HA -0.302 3.861 4.170 -0.012 0.000 0.245 280 I C 2.557 178.601 176.117 -0.123 0.000 1.097 280 I CA 1.644 62.746 61.300 -0.329 0.000 1.363 280 I CB -1.307 36.370 38.000 -0.539 0.000 1.051 280 I HN 0.540 nan 8.210 nan 0.000 0.413 281 E N 0.692 120.807 120.200 -0.141 0.000 2.153 281 E HA -0.252 4.091 4.350 -0.012 0.000 0.194 281 E C 2.114 178.676 176.600 -0.063 0.000 0.988 281 E CA 1.030 57.376 56.400 -0.090 0.000 0.811 281 E CB 0.057 29.701 29.700 -0.094 0.000 0.746 281 E HN 0.543 nan 8.360 nan 0.000 0.466 282 Q N -1.079 118.685 119.800 -0.060 0.000 2.170 282 Q HA -0.179 4.154 4.340 -0.012 0.000 0.203 282 Q C 1.383 177.254 176.000 -0.215 0.000 0.976 282 Q CA 1.433 57.157 55.803 -0.133 0.000 0.858 282 Q CB 0.042 28.676 28.738 -0.173 0.000 0.907 282 Q HN 0.455 nan 8.270 nan 0.000 0.433 283 Y N -0.391 119.861 120.300 -0.081 0.000 2.396 283 Y HA 0.087 4.629 4.550 -0.013 0.000 0.292 283 Y C 0.496 176.355 175.900 -0.069 0.000 1.128 283 Y CA 0.407 58.469 58.100 -0.063 0.000 1.194 283 Y CB 1.029 39.450 38.460 -0.065 0.000 1.124 283 Y HN -0.141 nan 8.280 nan 0.000 0.543 284 E N -0.248 119.991 120.200 0.064 0.000 3.011 284 E HA 0.185 4.528 4.350 -0.012 0.000 0.315 284 E C -2.329 174.252 176.600 -0.033 0.000 1.176 284 E CA -1.400 55.002 56.400 0.003 0.000 0.819 284 E CB 1.013 30.709 29.700 -0.007 0.000 1.508 284 E HN 0.117 nan 8.360 nan 0.000 0.381 285 P HA -0.138 nan 4.420 nan 0.000 0.218 285 P C 1.111 178.382 177.300 -0.048 0.000 1.148 285 P CA 0.987 64.056 63.100 -0.050 0.000 0.822 285 P CB 0.513 32.185 31.700 -0.047 0.000 0.784 286 K N -0.064 120.311 120.400 -0.041 0.000 2.209 286 K HA -0.053 4.260 4.320 -0.012 0.000 0.204 286 K C 2.183 178.759 176.600 -0.039 0.000 1.048 286 K CA 1.288 57.553 56.287 -0.038 0.000 0.940 286 K CB -0.539 31.942 32.500 -0.033 0.000 0.729 286 K HN 0.054 nan 8.250 nan 0.000 0.451 287 A N 1.196 123.989 122.820 -0.045 0.000 2.019 287 A HA -0.105 4.208 4.320 -0.012 0.000 0.219 287 A C 2.041 179.598 177.584 -0.045 0.000 1.164 287 A CA 1.649 53.660 52.037 -0.044 0.000 0.644 287 A CB -0.367 18.599 19.000 -0.057 0.000 0.805 287 A HN 0.220 nan 8.150 nan 0.000 0.449 288 V N -4.869 115.009 119.914 -0.060 0.000 3.483 288 V HA 0.592 4.705 4.120 -0.012 0.000 0.301 288 V C 1.094 177.152 176.094 -0.059 0.000 1.389 288 V CA 0.482 62.743 62.300 -0.065 0.000 1.101 288 V CB -0.682 31.084 31.823 -0.095 0.000 0.971 288 V HN 1.424 nan 8.190 nan 0.000 0.434 289 G N -0.225 108.546 108.800 -0.047 0.000 2.132 289 G HA2 0.127 4.080 3.960 -0.012 0.000 0.228 289 G HA3 0.127 4.080 3.960 -0.012 0.000 0.228 289 G C 1.248 176.121 174.900 -0.044 0.000 1.000 289 G CA 0.378 45.452 45.100 -0.043 0.000 0.693 289 G HN 2.057 nan 8.290 nan 0.000 0.515 290 G N -1.072 107.700 108.800 -0.047 0.000 2.195 290 G HA2 0.007 3.960 3.960 -0.012 0.000 0.246 290 G HA3 0.007 3.960 3.960 -0.012 0.000 0.246 290 G C 0.269 175.143 174.900 -0.043 0.000 0.984 290 G CA 1.339 46.414 45.100 -0.043 0.000 0.633 290 G HN 2.150 nan 8.290 nan 0.000 0.525 291 R N -1.566 118.905 120.500 -0.048 0.000 2.712 291 R HA 0.696 5.029 4.340 -0.012 0.000 0.272 291 R C -1.327 174.937 176.300 -0.059 0.000 1.032 291 R CA -1.217 54.856 56.100 -0.045 0.000 0.874 291 R CB 0.478 30.759 30.300 -0.031 0.000 1.256 291 R HN 0.171 nan 8.270 nan 0.000 0.468 292 L N 2.057 123.248 121.223 -0.053 0.000 2.416 292 L HA 0.374 4.707 4.340 -0.012 0.000 0.272 292 L C -2.024 174.802 176.870 -0.072 0.000 1.161 292 L CA -1.716 53.083 54.840 -0.069 0.000 0.845 292 L CB -0.007 42.028 42.059 -0.040 0.000 1.119 292 L HN 0.560 nan 8.230 nan 0.000 0.464 293 P HA 0.069 nan 4.420 nan 0.000 0.266 293 P C -0.917 176.365 177.300 -0.029 0.000 1.195 293 P CA -0.367 62.636 63.100 -0.161 0.000 0.768 293 P CB 0.342 31.610 31.700 -0.721 0.000 0.838 294 D N 1.512 121.981 120.400 0.114 0.000 2.356 294 D HA 0.152 4.785 4.640 -0.012 0.000 0.258 294 D C 1.133 177.489 176.300 0.094 0.000 1.279 294 D CA -0.343 53.725 54.000 0.114 0.000 1.016 294 D CB -0.246 40.646 40.800 0.153 0.000 1.107 294 D HN 0.234 nan 8.370 nan 0.000 0.544 295 A N -0.795 122.082 122.820 0.096 0.000 2.067 295 A HA 0.116 4.428 4.320 -0.012 0.000 0.219 295 A C 2.083 179.713 177.584 0.077 0.000 1.158 295 A CA 1.423 53.507 52.037 0.077 0.000 0.661 295 A CB -1.375 17.666 19.000 0.068 0.000 0.801 295 A HN 0.662 nan 8.150 nan 0.000 0.452 296 G N -1.677 107.202 108.800 0.133 0.000 2.559 296 G HA2 -0.136 3.817 3.960 -0.012 0.000 0.216 296 G HA3 -0.136 3.817 3.960 -0.012 0.000 0.216 296 G C 1.185 176.088 174.900 0.005 0.000 1.126 296 G CA 0.794 45.991 45.100 0.162 0.000 0.778 296 G HN 0.455 nan 8.290 nan 0.000 0.543 297 F N 0.974 120.582 119.950 -0.571 0.000 2.216 297 F HA 0.223 4.742 4.527 -0.012 0.000 0.300 297 F C 0.988 176.579 175.800 -0.348 0.000 1.085 297 F CA -0.192 57.259 58.000 -0.915 0.000 1.326 297 F CB 0.089 38.565 39.000 -0.873 0.000 1.027 297 F HN -0.081 nan 8.300 nan 0.000 0.497 298 I N 2.287 122.758 120.570 -0.166 0.000 2.404 298 I HA 0.262 4.425 4.170 -0.012 0.000 0.293 298 I C -2.080 174.022 176.117 -0.026 0.000 0.992 298 I CA -2.307 58.908 61.300 -0.142 0.000 1.149 298 I CB 1.391 39.350 38.000 -0.069 0.000 1.315 298 I HN -0.178 nan 8.210 nan 0.000 0.446 299 P HA 0.043 nan 4.420 nan 0.000 0.269 299 P C -0.196 177.139 177.300 0.058 0.000 1.209 299 P CA -0.129 63.019 63.100 0.079 0.000 0.776 299 P CB 0.439 32.226 31.700 0.144 0.000 0.876 300 E N 0.363 120.597 120.200 0.057 0.000 2.408 300 E HA 0.217 4.560 4.350 -0.012 0.000 0.259 300 E C 1.756 178.384 176.600 0.047 0.000 1.110 300 E CA 0.433 56.862 56.400 0.048 0.000 0.929 300 E CB 0.078 29.805 29.700 0.045 0.000 0.971 300 E HN 0.593 nan 8.360 nan 0.000 0.438 301 K N 1.427 121.852 120.400 0.041 0.000 2.155 301 K HA -0.109 4.204 4.320 -0.012 0.000 0.203 301 K C 1.218 177.840 176.600 0.035 0.000 1.052 301 K CA 1.651 57.961 56.287 0.038 0.000 0.948 301 K CB -0.881 31.639 32.500 0.034 0.000 0.728 301 K HN 0.692 nan 8.250 nan 0.000 0.448 302 Q N 0.000 119.820 119.800 0.033 0.000 2.315 302 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 302 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 302 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481