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 1hyh_1_B DATA FIRST_RESID 21 DATA SEQUENCE ARKIGIIGLG NVGAAVAHGL IAQGVADDYV FIDANEAKVK ADQIDFQDAM DATA SEQUENCE ANLEAHGNIV INDWAALADA DVVISTLGNI KLQQXXXXXX XFAELKFTSS DATA SEQUENCE MVQSVGTNLK ESGFHGVLVV ISNPVDVITA LFQHVTGFPA HKVIGTGTLL DATA SEQUENCE DTARMQRAVG EAFDLDPRSV SGYNLGEHGN SQFVAWSTVR VMGQPIVTLX DATA SEQUENCE XXXXIDLAAI EEEARKGGFT VLNGKGYTSY GVATSAIRIA KAVMADAHAE DATA SEQUENCE LVVSNRRDDM GMYLSYPAII GRDGVLAETT LDLTTDEQEK LLQSRDYIQQ DATA SEQUENCE RFDEIV 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.548 177.584 -0.060 0.000 1.274 21 A CA 0.000 52.011 52.037 -0.042 0.000 0.836 21 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 22 R N 0.334 120.783 120.500 -0.085 0.000 2.407 22 R HA 0.634 4.977 4.340 0.004 0.000 0.303 22 R C -0.513 175.684 176.300 -0.172 0.000 0.981 22 R CA -0.491 55.543 56.100 -0.110 0.000 0.905 22 R CB 1.712 31.948 30.300 -0.108 0.000 1.099 22 R HN 0.650 nan 8.270 nan 0.000 0.459 23 K N 4.131 124.435 120.400 -0.161 0.000 2.541 23 K HA 0.403 4.725 4.320 0.004 0.000 0.250 23 K C -1.363 175.140 176.600 -0.163 0.000 0.950 23 K CA -0.448 55.721 56.287 -0.197 0.000 0.805 23 K CB 1.169 33.597 32.500 -0.119 0.000 1.166 23 K HN 0.490 nan 8.250 nan 0.000 0.430 24 I N 2.648 123.083 120.570 -0.225 0.000 2.509 24 I HA 0.441 4.614 4.170 0.004 0.000 0.293 24 I C 0.161 176.257 176.117 -0.035 0.000 1.020 24 I CA -1.017 60.225 61.300 -0.097 0.000 1.088 24 I CB 2.268 40.242 38.000 -0.042 0.000 1.267 24 I HN 0.770 nan 8.210 nan 0.000 0.430 25 G N 6.106 114.879 108.800 -0.046 0.000 2.416 25 G HA2 0.797 4.760 3.960 0.004 0.000 0.329 25 G HA3 0.797 4.760 3.960 0.004 0.000 0.329 25 G C -1.063 173.816 174.900 -0.035 0.000 1.173 25 G CA -0.407 44.657 45.100 -0.059 0.000 0.929 25 G HN 0.450 nan 8.290 nan 0.000 0.475 26 I N 1.562 122.146 120.570 0.024 0.000 2.466 26 I HA 0.344 4.516 4.170 0.004 0.000 0.289 26 I C -0.589 175.482 176.117 -0.076 0.000 1.026 26 I CA -0.552 60.740 61.300 -0.013 0.000 1.078 26 I CB 2.334 40.344 38.000 0.015 0.000 1.249 26 I HN 0.246 nan 8.210 nan 0.000 0.429 27 I N 5.917 126.424 120.570 -0.104 0.000 2.330 27 I HA 0.588 4.760 4.170 0.004 0.000 0.286 27 I C 0.397 176.489 176.117 -0.042 0.000 1.025 27 I CA -0.295 60.946 61.300 -0.098 0.000 1.197 27 I CB 1.244 39.202 38.000 -0.070 0.000 1.358 27 I HN 0.822 nan 8.210 nan 0.000 0.467 28 G N 6.614 115.385 108.800 -0.048 0.000 2.826 28 G HA2 -0.118 3.845 3.960 0.004 0.000 0.623 28 G HA3 -0.118 3.845 3.960 0.004 0.000 0.623 28 G C -0.647 174.199 174.900 -0.089 0.000 1.127 28 G CA -0.979 44.102 45.100 -0.032 0.000 1.165 28 G HN 0.432 nan 8.290 nan 0.000 0.504 29 L N 2.802 123.953 121.223 -0.120 0.000 2.648 29 L HA 0.365 4.708 4.340 0.004 0.000 0.238 29 L C 1.465 178.242 176.870 -0.155 0.000 1.316 29 L CA 1.274 55.999 54.840 -0.190 0.000 1.241 29 L CB -0.395 41.506 42.059 -0.262 0.000 1.499 29 L HN 0.691 nan 8.230 nan 0.000 0.411 30 G N 0.361 109.080 108.800 -0.135 0.000 2.829 30 G HA2 0.057 4.019 3.960 0.004 0.000 0.173 30 G HA3 0.057 4.019 3.960 0.004 0.000 0.173 30 G C 0.986 175.769 174.900 -0.196 0.000 1.476 30 G CA -0.209 44.800 45.100 -0.152 0.000 1.072 30 G HN 0.314 nan 8.290 nan 0.000 0.577 31 N N -0.612 117.934 118.700 -0.256 0.000 2.080 31 N HA -0.117 4.625 4.740 0.004 0.000 0.189 31 N C 2.376 177.767 175.510 -0.198 0.000 1.036 31 N CA 1.195 54.036 53.050 -0.348 0.000 0.846 31 N CB -0.520 37.593 38.487 -0.624 0.000 1.015 31 N HN 0.138 nan 8.380 nan 0.000 0.423 32 V N 1.058 120.893 119.914 -0.133 0.000 2.323 32 V HA -0.089 4.033 4.120 0.004 0.000 0.244 32 V C 2.497 178.547 176.094 -0.075 0.000 1.041 32 V CA 1.900 64.152 62.300 -0.079 0.000 1.025 32 V CB -1.265 30.526 31.823 -0.052 0.000 0.656 32 V HN 0.308 nan 8.190 nan 0.000 0.451 33 G N 0.151 108.893 108.800 -0.097 0.000 2.514 33 G HA2 -0.292 3.670 3.960 0.004 0.000 0.217 33 G HA3 -0.292 3.670 3.960 0.004 0.000 0.217 33 G C 1.768 176.584 174.900 -0.140 0.000 1.198 33 G CA 1.286 46.313 45.100 -0.122 0.000 0.780 33 G HN 0.620 nan 8.290 nan 0.000 0.565 34 A N 0.832 123.568 122.820 -0.141 0.000 1.972 34 A HA 0.282 4.604 4.320 0.004 0.000 0.219 34 A C 2.763 180.388 177.584 0.068 0.000 1.169 34 A CA 2.242 54.236 52.037 -0.072 0.000 0.635 34 A CB -0.615 18.323 19.000 -0.103 0.000 0.810 34 A HN 0.857 nan 8.150 nan 0.000 0.446 35 A N -0.669 122.177 122.820 0.042 0.000 1.898 35 A HA 0.066 4.389 4.320 0.004 0.000 0.216 35 A C 2.209 179.866 177.584 0.122 0.000 1.181 35 A CA 1.571 53.688 52.037 0.133 0.000 0.620 35 A CB -0.788 18.251 19.000 0.065 0.000 0.819 35 A HN 0.333 nan 8.150 nan 0.000 0.442 36 V N -0.048 119.893 119.914 0.045 0.000 2.295 36 V HA -0.253 3.870 4.120 0.004 0.000 0.246 36 V C 3.084 179.194 176.094 0.027 0.000 1.049 36 V CA 1.971 64.290 62.300 0.032 0.000 1.024 36 V CB -1.200 30.625 31.823 0.003 0.000 0.648 36 V HN 0.606 nan 8.190 nan 0.000 0.447 37 A N -1.245 121.561 122.820 -0.024 0.000 1.908 37 A HA -0.316 4.006 4.320 0.004 0.000 0.218 37 A C 2.192 179.694 177.584 -0.136 0.000 1.181 37 A CA 2.260 54.209 52.037 -0.148 0.000 0.627 37 A CB -0.952 17.859 19.000 -0.315 0.000 0.818 37 A HN 0.757 nan 8.150 nan 0.000 0.445 38 H N -1.184 117.913 119.070 0.044 0.000 2.395 38 H HA -0.040 4.523 4.556 0.012 0.000 0.299 38 H C 2.261 177.620 175.328 0.052 0.000 1.070 38 H CA 0.683 56.820 56.048 0.148 0.000 1.356 38 H CB -0.062 29.879 29.762 0.298 0.000 1.401 38 H HN 0.489 nan 8.280 nan 0.000 0.524 39 G N 0.658 109.491 108.800 0.055 0.000 2.422 39 G HA2 -0.195 3.768 3.960 0.004 0.000 0.218 39 G HA3 -0.195 3.768 3.960 0.004 0.000 0.218 39 G C 1.701 176.597 174.900 -0.007 0.000 1.146 39 G CA 0.543 45.629 45.100 -0.023 0.000 0.769 39 G HN 0.279 nan 8.290 nan 0.000 0.547 40 L N -0.095 121.139 121.223 0.017 0.000 2.068 40 L HA 0.134 4.477 4.340 0.004 0.000 0.204 40 L C 2.802 179.702 176.870 0.050 0.000 1.076 40 L CA 0.537 55.418 54.840 0.068 0.000 0.753 40 L CB -0.288 41.881 42.059 0.183 0.000 0.910 40 L HN 0.146 nan 8.230 nan 0.000 0.439 41 I N 0.009 120.526 120.570 -0.088 0.000 2.315 41 I HA -0.240 3.932 4.170 0.004 0.000 0.248 41 I C 2.770 178.892 176.117 0.010 0.000 1.117 41 I CA 0.997 62.225 61.300 -0.120 0.000 1.404 41 I CB -0.439 37.314 38.000 -0.412 0.000 1.071 41 I HN 0.193 nan 8.210 nan 0.000 0.419 42 A N 0.278 123.119 122.820 0.036 0.000 1.933 42 A HA -0.236 4.087 4.320 0.004 0.000 0.218 42 A C 2.205 179.794 177.584 0.008 0.000 1.175 42 A CA 1.552 53.601 52.037 0.020 0.000 0.628 42 A CB -0.445 18.486 19.000 -0.114 0.000 0.814 42 A HN 0.496 nan 8.150 nan 0.000 0.444 43 Q N -2.035 117.768 119.800 0.005 0.000 2.398 43 Q HA 0.263 4.606 4.340 0.004 0.000 0.204 43 Q C 1.014 177.034 176.000 0.033 0.000 0.932 43 Q CA 0.356 56.167 55.803 0.014 0.000 0.916 43 Q CB 0.204 28.948 28.738 0.010 0.000 1.024 43 Q HN 0.872 nan 8.270 nan 0.000 0.504 44 G N 0.764 109.596 108.800 0.053 0.000 2.225 44 G HA2 -0.247 3.716 3.960 0.004 0.000 0.264 44 G HA3 -0.247 3.716 3.960 0.004 0.000 0.264 44 G C 0.628 175.568 174.900 0.066 0.000 1.060 44 G CA 0.264 45.406 45.100 0.069 0.000 0.833 44 G HN 0.233 nan 8.290 nan 0.000 0.498 45 V N -0.333 119.629 119.914 0.081 0.000 2.261 45 V HA 0.217 4.339 4.120 0.004 0.000 0.246 45 V C 2.122 178.219 176.094 0.006 0.000 1.047 45 V CA 2.736 65.066 62.300 0.049 0.000 1.015 45 V CB -0.585 31.275 31.823 0.060 0.000 0.642 45 V HN 1.351 nan 8.190 nan 0.000 0.446 46 A N -0.831 121.973 122.820 -0.027 0.000 2.313 46 A HA 0.456 4.778 4.320 0.004 0.000 0.323 46 A C 0.605 178.038 177.584 -0.252 0.000 1.133 46 A CA -0.306 51.583 52.037 -0.247 0.000 0.847 46 A CB 0.846 19.489 19.000 -0.594 0.000 1.308 46 A HN 0.289 nan 8.150 nan 0.000 0.475 47 D N -0.501 119.738 120.400 -0.269 0.000 2.323 47 D HA 0.070 4.712 4.640 0.004 0.000 0.218 47 D C -0.666 175.511 176.300 -0.206 0.000 0.973 47 D CA 0.924 54.837 54.000 -0.145 0.000 0.890 47 D CB 0.326 41.080 40.800 -0.076 0.000 1.011 47 D HN 0.545 nan 8.370 nan 0.000 0.499 48 D N -0.337 119.844 120.400 -0.364 0.000 2.619 48 D HA 0.333 4.975 4.640 0.004 0.000 0.241 48 D C -0.895 175.075 176.300 -0.549 0.000 1.087 48 D CA -0.381 53.431 54.000 -0.314 0.000 0.851 48 D CB 1.840 42.535 40.800 -0.175 0.000 1.474 48 D HN -0.052 nan 8.370 nan 0.000 0.478 49 Y N -0.356 119.814 120.300 -0.216 0.000 2.477 49 Y HA 0.444 4.990 4.550 -0.006 0.000 0.347 49 Y C -0.156 175.543 175.900 -0.334 0.000 0.981 49 Y CA -1.008 56.927 58.100 -0.275 0.000 1.033 49 Y CB 2.200 40.394 38.460 -0.442 0.000 1.245 49 Y HN -0.003 nan 8.280 nan 0.000 0.455 50 V N 4.464 124.334 119.914 -0.074 0.000 2.350 50 V HA 0.363 4.485 4.120 0.004 0.000 0.285 50 V C -1.039 175.088 176.094 0.054 0.000 1.014 50 V CA -0.827 61.414 62.300 -0.098 0.000 0.831 50 V CB 0.567 32.327 31.823 -0.105 0.000 1.000 50 V HN 0.443 nan 8.190 nan 0.000 0.433 51 F N 5.268 125.168 119.950 -0.082 0.000 2.404 51 F HA 0.619 5.146 4.527 -0.001 0.000 0.354 51 F C 0.173 175.879 175.800 -0.158 0.000 1.122 51 F CA -1.688 56.255 58.000 -0.096 0.000 1.080 51 F CB 1.250 40.221 39.000 -0.048 0.000 1.131 51 F HN 0.247 nan 8.300 nan 0.000 0.471 52 I N 3.702 124.252 120.570 -0.034 0.000 2.418 52 I HA 0.330 4.502 4.170 0.004 0.000 0.287 52 I C -0.822 175.234 176.117 -0.103 0.000 1.008 52 I CA -0.341 60.847 61.300 -0.187 0.000 1.104 52 I CB 1.846 39.531 38.000 -0.525 0.000 1.264 52 I HN 0.444 nan 8.210 nan 0.000 0.438 53 D N 4.195 124.567 120.400 -0.047 0.000 2.927 53 D HA 0.351 4.994 4.640 0.004 0.000 0.219 53 D C 0.369 176.689 176.300 0.033 0.000 1.248 53 D CA -0.337 53.661 54.000 -0.004 0.000 0.861 53 D CB 2.574 43.364 40.800 -0.016 0.000 1.677 53 D HN 0.549 nan 8.370 nan 0.000 0.511 54 A N 3.637 126.495 122.820 0.063 0.000 1.883 54 A HA -0.174 4.149 4.320 0.004 0.000 0.217 54 A C 1.161 178.779 177.584 0.056 0.000 1.186 54 A CA 1.085 53.169 52.037 0.078 0.000 0.624 54 A CB -0.391 18.666 19.000 0.096 0.000 0.822 54 A HN 0.523 nan 8.150 nan 0.000 0.444 55 N N 0.667 119.392 118.700 0.041 0.000 2.421 55 N HA 0.013 4.755 4.740 0.004 0.000 0.260 55 N C 0.663 176.184 175.510 0.018 0.000 1.173 55 N CA 0.224 53.289 53.050 0.025 0.000 0.960 55 N CB 0.267 38.761 38.487 0.010 0.000 1.273 55 N HN 0.507 nan 8.380 nan 0.000 0.497 56 E N 2.901 123.116 120.200 0.024 0.000 2.110 56 E HA -0.192 4.160 4.350 0.004 0.000 0.193 56 E C 1.128 177.738 176.600 0.016 0.000 0.988 56 E CA 1.098 57.512 56.400 0.023 0.000 0.804 56 E CB 0.106 29.823 29.700 0.028 0.000 0.745 56 E HN 0.746 nan 8.360 nan 0.000 0.458 57 A N 0.955 123.780 122.820 0.008 0.000 2.014 57 A HA -0.146 4.176 4.320 0.004 0.000 0.218 57 A C 1.999 179.578 177.584 -0.009 0.000 1.163 57 A CA 1.513 53.551 52.037 0.001 0.000 0.652 57 A CB -0.194 18.804 19.000 -0.004 0.000 0.808 57 A HN 0.053 nan 8.150 nan 0.000 0.449 58 K N -0.202 120.189 120.400 -0.016 0.000 2.076 58 K HA 0.029 4.351 4.320 0.004 0.000 0.204 58 K C 1.689 178.272 176.600 -0.029 0.000 1.051 58 K CA 1.644 57.910 56.287 -0.035 0.000 0.949 58 K CB -0.803 31.668 32.500 -0.049 0.000 0.726 58 K HN 0.111 nan 8.250 nan 0.000 0.443 59 V N 0.786 120.697 119.914 -0.006 0.000 2.358 59 V HA -0.163 3.959 4.120 0.004 0.000 0.246 59 V C 2.158 178.298 176.094 0.078 0.000 1.047 59 V CA 2.165 64.484 62.300 0.031 0.000 1.035 59 V CB -0.329 31.519 31.823 0.041 0.000 0.658 59 V HN 0.422 nan 8.190 nan 0.000 0.452 60 K N 0.872 121.302 120.400 0.050 0.000 2.147 60 K HA -0.034 4.288 4.320 0.004 0.000 0.205 60 K C 1.948 178.570 176.600 0.036 0.000 1.049 60 K CA 1.878 58.195 56.287 0.049 0.000 0.936 60 K CB -0.720 31.797 32.500 0.028 0.000 0.722 60 K HN 0.514 nan 8.250 nan 0.000 0.446 61 A N 0.864 123.689 122.820 0.007 0.000 1.873 61 A HA -0.142 4.180 4.320 0.004 0.000 0.215 61 A C 1.803 179.363 177.584 -0.040 0.000 1.186 61 A CA 1.888 53.911 52.037 -0.024 0.000 0.616 61 A CB -0.647 18.324 19.000 -0.048 0.000 0.823 61 A HN 0.387 nan 8.150 nan 0.000 0.442 62 D N -0.803 119.578 120.400 -0.030 0.000 2.144 62 D HA -0.170 4.473 4.640 0.004 0.000 0.200 62 D C 2.078 178.477 176.300 0.166 0.000 0.978 62 D CA 1.476 55.441 54.000 -0.058 0.000 0.833 62 D CB -0.370 40.394 40.800 -0.060 0.000 0.961 62 D HN 0.726 nan 8.370 nan 0.000 0.470 63 Q N 0.610 120.574 119.800 0.272 0.000 2.002 63 Q HA -0.170 4.173 4.340 0.004 0.000 0.204 63 Q C 2.351 178.446 176.000 0.158 0.000 0.988 63 Q CA 1.330 57.305 55.803 0.286 0.000 0.843 63 Q CB -0.216 28.622 28.738 0.166 0.000 0.908 63 Q HN 0.263 nan 8.270 nan 0.000 0.420 64 I N 0.893 121.506 120.570 0.072 0.000 2.286 64 I HA -0.230 3.942 4.170 0.004 0.000 0.248 64 I C 2.023 178.142 176.117 0.003 0.000 1.115 64 I CA 1.175 62.493 61.300 0.030 0.000 1.392 64 I CB -0.345 37.659 38.000 0.008 0.000 1.065 64 I HN 0.350 nan 8.210 nan 0.000 0.418 65 D N 0.800 121.167 120.400 -0.054 0.000 2.117 65 D HA -0.184 4.458 4.640 0.004 0.000 0.197 65 D C 1.990 178.202 176.300 -0.146 0.000 0.987 65 D CA 1.549 55.453 54.000 -0.160 0.000 0.829 65 D CB -0.021 40.601 40.800 -0.298 0.000 0.961 65 D HN 0.153 nan 8.370 nan 0.000 0.460 66 F N 0.857 120.786 119.950 -0.035 0.000 2.259 66 F HA 0.046 4.576 4.527 0.005 0.000 0.298 66 F C 2.521 178.291 175.800 -0.050 0.000 1.088 66 F CA 0.732 58.703 58.000 -0.049 0.000 1.358 66 F CB -0.426 38.563 39.000 -0.018 0.000 1.040 66 F HN 0.025 nan 8.300 nan 0.000 0.505 67 Q N -0.295 119.590 119.800 0.142 0.000 2.224 67 Q HA -0.163 4.180 4.340 0.004 0.000 0.203 67 Q C 1.343 177.371 176.000 0.047 0.000 0.970 67 Q CA 1.235 57.076 55.803 0.064 0.000 0.865 67 Q CB -0.165 28.598 28.738 0.042 0.000 0.922 67 Q HN 0.325 nan 8.270 nan 0.000 0.445 68 D N 0.322 120.742 120.400 0.033 0.000 2.234 68 D HA -0.038 4.605 4.640 0.004 0.000 0.205 68 D C 1.623 177.936 176.300 0.022 0.000 0.962 68 D CA 0.915 54.924 54.000 0.014 0.000 0.855 68 D CB 0.077 40.869 40.800 -0.012 0.000 0.951 68 D HN 0.231 nan 8.370 nan 0.000 0.500 69 A N 0.710 123.553 122.820 0.039 0.000 1.968 69 A HA -0.089 4.234 4.320 0.004 0.000 0.217 69 A C 2.097 179.720 177.584 0.065 0.000 1.169 69 A CA 0.711 52.781 52.037 0.056 0.000 0.638 69 A CB -0.289 18.774 19.000 0.105 0.000 0.812 69 A HN 0.045 nan 8.150 nan 0.000 0.446 70 M N 0.035 119.672 119.600 0.062 0.000 2.108 70 M HA -0.237 4.245 4.480 0.004 0.000 0.257 70 M C 2.382 178.721 176.300 0.065 0.000 1.071 70 M CA 1.793 57.125 55.300 0.053 0.000 1.093 70 M CB -1.507 31.117 32.600 0.040 0.000 1.345 70 M HN 0.495 nan 8.290 nan 0.000 0.403 71 A N -0.128 122.726 122.820 0.057 0.000 2.125 71 A HA -0.119 4.204 4.320 0.004 0.000 0.219 71 A C 1.640 179.252 177.584 0.047 0.000 1.156 71 A CA 1.339 53.408 52.037 0.053 0.000 0.671 71 A CB -0.517 18.508 19.000 0.040 0.000 0.794 71 A HN 0.568 nan 8.150 nan 0.000 0.459 72 N N -0.801 117.927 118.700 0.046 0.000 2.204 72 N HA 0.274 5.016 4.740 0.004 0.000 0.219 72 N C -0.320 175.220 175.510 0.050 0.000 1.151 72 N CA 0.043 53.118 53.050 0.043 0.000 0.867 72 N CB 0.500 39.009 38.487 0.036 0.000 1.043 72 N HN 0.373 nan 8.380 nan 0.000 0.516 73 L N 0.440 121.698 121.223 0.058 0.000 2.375 73 L HA 0.237 4.579 4.340 0.004 0.000 0.268 73 L C 1.352 178.256 176.870 0.057 0.000 1.058 73 L CA -0.381 54.496 54.840 0.062 0.000 0.803 73 L CB 1.374 43.473 42.059 0.067 0.000 1.212 73 L HN -0.145 nan 8.230 nan 0.000 0.451 74 E N 0.838 121.069 120.200 0.051 0.000 2.170 74 E HA 0.098 4.450 4.350 0.004 0.000 0.191 74 E C -0.006 176.628 176.600 0.057 0.000 0.981 74 E CA 0.491 56.919 56.400 0.047 0.000 0.830 74 E CB 0.284 30.005 29.700 0.036 0.000 0.775 74 E HN 0.614 nan 8.360 nan 0.000 0.470 75 A N -0.225 122.634 122.820 0.065 0.000 2.330 75 A HA 0.550 4.872 4.320 0.004 0.000 0.329 75 A C -1.139 176.511 177.584 0.110 0.000 1.135 75 A CA -0.534 51.553 52.037 0.083 0.000 0.817 75 A CB 0.696 19.735 19.000 0.066 0.000 1.269 75 A HN 0.240 nan 8.150 nan 0.000 0.469 76 H N -0.477 118.614 119.070 0.035 0.000 2.502 76 H HA 0.650 5.207 4.556 0.001 0.000 0.338 76 H C 0.157 175.520 175.328 0.059 0.000 1.155 76 H CA 0.613 56.684 56.048 0.038 0.000 1.237 76 H CB 1.613 31.388 29.762 0.023 0.000 1.534 76 H HN 0.900 nan 8.280 nan 0.000 0.523 77 G N 2.990 111.436 108.800 -0.590 0.000 2.706 77 G HA2 0.229 4.191 3.960 0.004 0.000 0.297 77 G HA3 0.229 4.191 3.960 0.004 0.000 0.297 77 G C -1.551 173.142 174.900 -0.346 0.000 1.403 77 G CA -0.991 43.992 45.100 -0.195 0.000 0.954 77 G HN 0.711 nan 8.290 nan 0.000 0.500 78 N N 0.543 119.193 118.700 -0.084 0.000 2.399 78 N HA 0.538 5.280 4.740 0.004 0.000 0.295 78 N C -0.860 174.611 175.510 -0.065 0.000 1.048 78 N CA -0.338 52.676 53.050 -0.060 0.000 0.886 78 N CB 2.573 41.070 38.487 0.017 0.000 1.185 78 N HN 0.330 nan 8.380 nan 0.000 0.487 79 I N 1.450 121.933 120.570 -0.144 0.000 2.436 79 I HA 0.331 4.503 4.170 0.004 0.000 0.289 79 I C -0.097 175.883 176.117 -0.227 0.000 1.010 79 I CA -1.114 60.008 61.300 -0.298 0.000 1.098 79 I CB 1.917 39.643 38.000 -0.458 0.000 1.266 79 I HN 0.175 nan 8.210 nan 0.000 0.434 80 V N 5.244 125.018 119.914 -0.232 0.000 2.769 80 V HA 0.755 4.878 4.120 0.004 0.000 0.312 80 V C -0.445 175.571 176.094 -0.131 0.000 1.061 80 V CA -0.702 61.518 62.300 -0.133 0.000 0.931 80 V CB 1.964 33.737 31.823 -0.084 0.000 1.010 80 V HN 0.690 nan 8.190 nan 0.000 0.433 81 I N 0.183 120.718 120.570 -0.058 0.000 2.693 81 I HA 0.697 4.869 4.170 0.004 0.000 0.303 81 I C 0.143 176.238 176.117 -0.037 0.000 1.025 81 I CA -0.718 60.574 61.300 -0.014 0.000 1.086 81 I CB 1.907 39.935 38.000 0.047 0.000 1.268 81 I HN 0.669 nan 8.210 nan 0.000 0.440 82 N N 2.370 121.026 118.700 -0.073 0.000 2.698 82 N HA -0.240 4.503 4.740 0.004 0.000 0.258 82 N C -0.888 174.570 175.510 -0.086 0.000 0.978 82 N CA 1.113 54.092 53.050 -0.118 0.000 0.777 82 N CB -1.188 37.286 38.487 -0.023 0.000 0.907 82 N HN 0.798 nan 8.380 nan 0.000 0.543 83 D N -1.074 119.253 120.400 -0.122 0.000 2.408 83 D HA 0.216 4.858 4.640 0.004 0.000 0.261 83 D C 0.701 176.983 176.300 -0.031 0.000 1.190 83 D CA -0.585 53.402 54.000 -0.022 0.000 0.910 83 D CB -0.050 40.744 40.800 -0.011 0.000 1.097 83 D HN 0.183 nan 8.370 nan 0.000 0.522 84 W N 2.769 124.085 121.300 0.026 0.000 2.363 84 W HA -0.070 4.594 4.660 0.007 0.000 0.296 84 W C 2.338 178.880 176.519 0.038 0.000 1.212 84 W CA 1.047 58.408 57.345 0.027 0.000 1.260 84 W CB -0.113 29.367 29.460 0.032 0.000 1.131 84 W HN 0.567 nan 8.180 nan 0.000 0.530 85 A N 0.351 123.320 122.820 0.248 0.000 1.972 85 A HA -0.061 4.261 4.320 0.004 0.000 0.219 85 A C 2.047 179.704 177.584 0.122 0.000 1.169 85 A CA 1.933 54.071 52.037 0.169 0.000 0.635 85 A CB -1.138 17.935 19.000 0.123 0.000 0.810 85 A HN 0.187 nan 8.150 nan 0.000 0.446 86 A N -0.519 122.348 122.820 0.078 0.000 2.178 86 A HA 0.090 4.412 4.320 0.004 0.000 0.218 86 A C 1.859 179.468 177.584 0.042 0.000 1.157 86 A CA 1.031 53.091 52.037 0.037 0.000 0.689 86 A CB -0.482 18.513 19.000 -0.008 0.000 0.787 86 A HN 0.487 nan 8.150 nan 0.000 0.465 87 L N -1.200 120.067 121.223 0.074 0.000 2.554 87 L HA -0.035 4.308 4.340 0.004 0.000 0.226 87 L C 2.819 179.821 176.870 0.221 0.000 1.137 87 L CA 0.425 55.322 54.840 0.094 0.000 0.863 87 L CB -0.505 41.590 42.059 0.059 0.000 0.985 87 L HN 0.452 nan 8.230 nan 0.000 0.451 88 A N 1.210 124.146 122.820 0.194 0.000 1.903 88 A HA -0.246 4.076 4.320 0.004 0.000 0.219 88 A C 1.593 179.272 177.584 0.159 0.000 1.191 88 A CA 2.225 54.386 52.037 0.206 0.000 0.638 88 A CB -0.425 18.667 19.000 0.153 0.000 0.823 88 A HN 0.598 nan 8.150 nan 0.000 0.451 89 D N -0.839 119.619 120.400 0.097 0.000 2.615 89 D HA 0.472 5.114 4.640 0.004 0.000 0.236 89 D C 0.155 176.454 176.300 -0.002 0.000 1.233 89 D CA 0.335 54.348 54.000 0.021 0.000 0.829 89 D CB -0.403 40.417 40.800 0.032 0.000 1.024 89 D HN 0.363 nan 8.370 nan 0.000 0.490 90 A N 0.358 123.232 122.820 0.089 0.000 2.388 90 A HA 0.264 4.587 4.320 0.004 0.000 0.257 90 A C 0.534 178.170 177.584 0.086 0.000 1.095 90 A CA -0.361 51.730 52.037 0.090 0.000 0.791 90 A CB 0.615 19.680 19.000 0.108 0.000 1.029 90 A HN 0.004 nan 8.150 nan 0.000 0.489 91 D N 0.108 120.517 120.400 0.015 0.000 2.103 91 D HA 0.106 4.748 4.640 0.004 0.000 0.199 91 D C 0.149 176.486 176.300 0.061 0.000 0.978 91 D CA 1.585 55.572 54.000 -0.023 0.000 0.829 91 D CB 0.084 40.860 40.800 -0.040 0.000 0.981 91 D HN 0.273 nan 8.370 nan 0.000 0.464 92 V N 0.207 120.185 119.914 0.108 0.000 2.925 92 V HA 0.447 4.569 4.120 0.004 0.000 0.311 92 V C -0.764 175.357 176.094 0.046 0.000 1.104 92 V CA -0.902 61.471 62.300 0.121 0.000 0.954 92 V CB 2.810 34.655 31.823 0.037 0.000 1.022 92 V HN -0.248 nan 8.190 nan 0.000 0.427 93 V N 4.923 124.807 119.914 -0.050 0.000 2.531 93 V HA 0.551 4.674 4.120 0.004 0.000 0.301 93 V C -0.629 175.364 176.094 -0.169 0.000 1.034 93 V CA -0.353 61.786 62.300 -0.268 0.000 0.865 93 V CB 1.875 33.278 31.823 -0.699 0.000 0.995 93 V HN 0.695 nan 8.190 nan 0.000 0.424 94 I N 3.663 124.156 120.570 -0.128 0.000 2.354 94 I HA 0.401 4.573 4.170 0.004 0.000 0.292 94 I C 0.253 176.302 176.117 -0.114 0.000 0.989 94 I CA -0.059 61.183 61.300 -0.098 0.000 1.188 94 I CB 1.981 39.953 38.000 -0.048 0.000 1.342 94 I HN 0.574 nan 8.210 nan 0.000 0.457 95 S N 3.710 119.334 115.700 -0.127 0.000 2.422 95 S HA 0.392 4.864 4.470 0.004 0.000 0.308 95 S C 0.441 175.034 174.600 -0.011 0.000 1.097 95 S CA -0.448 57.702 58.200 -0.084 0.000 1.099 95 S CB 0.227 63.325 63.200 -0.170 0.000 0.976 95 S HN 0.738 nan 8.310 nan 0.000 0.471 96 T N 2.753 117.307 114.554 0.001 0.000 3.339 96 T HA 0.307 4.659 4.350 0.004 0.000 0.292 96 T C 0.113 174.830 174.700 0.029 0.000 1.012 96 T CA -0.611 61.491 62.100 0.003 0.000 0.937 96 T CB -0.729 68.119 68.868 -0.033 0.000 1.164 96 T HN 0.511 nan 8.240 nan 0.000 0.509 97 L N -0.415 120.857 121.223 0.082 0.000 2.453 97 L HA 0.976 5.318 4.340 0.004 0.000 0.261 97 L C 0.489 177.455 176.870 0.159 0.000 1.179 97 L CA -0.005 54.908 54.840 0.122 0.000 0.813 97 L CB -0.064 42.093 42.059 0.162 0.000 1.110 97 L HN 0.417 nan 8.230 nan 0.000 0.466 98 G N 0.819 109.753 108.800 0.223 0.000 2.350 98 G HA2 0.205 4.167 3.960 0.004 0.000 0.276 98 G HA3 0.205 4.167 3.960 0.004 0.000 0.276 98 G C -1.849 173.028 174.900 -0.039 0.000 1.313 98 G CA -0.385 44.859 45.100 0.240 0.000 0.903 98 G HN 0.920 nan 8.290 nan 0.000 0.490 99 N N -0.413 118.139 118.700 -0.248 0.000 2.621 99 N HA 0.326 5.068 4.740 0.004 0.000 0.271 99 N C 0.589 175.967 175.510 -0.219 0.000 1.181 99 N CA -0.590 52.215 53.050 -0.409 0.000 0.805 99 N CB 1.354 39.283 38.487 -0.929 0.000 1.351 99 N HN 0.555 nan 8.380 nan 0.000 0.539 100 I N 2.316 122.808 120.570 -0.130 0.000 2.454 100 I HA -0.189 3.984 4.170 0.004 0.000 0.254 100 I C 1.759 177.844 176.117 -0.053 0.000 1.156 100 I CA 1.429 62.694 61.300 -0.059 0.000 1.433 100 I CB 0.038 38.025 38.000 -0.023 0.000 1.082 100 I HN 0.358 nan 8.210 nan 0.000 0.432 101 K N 0.220 120.567 120.400 -0.088 0.000 2.113 101 K HA -0.107 4.216 4.320 0.004 0.000 0.208 101 K C 2.034 178.596 176.600 -0.062 0.000 1.047 101 K CA 1.733 57.978 56.287 -0.069 0.000 0.928 101 K CB -1.239 31.207 32.500 -0.090 0.000 0.716 101 K HN 0.551 nan 8.250 nan 0.000 0.446 102 L N 0.499 121.665 121.223 -0.095 0.000 2.275 102 L HA -0.057 4.286 4.340 0.004 0.000 0.215 102 L C 2.455 179.317 176.870 -0.013 0.000 1.119 102 L CA 1.054 55.860 54.840 -0.057 0.000 0.790 102 L CB -0.467 41.549 42.059 -0.073 0.000 0.919 102 L HN 0.228 nan 8.230 nan 0.000 0.443 103 Q N 0.486 120.283 119.800 -0.006 0.000 2.365 103 Q HA 0.022 4.365 4.340 0.004 0.000 0.203 103 Q C 0.068 176.092 176.000 0.039 0.000 0.929 103 Q CA 0.171 55.991 55.803 0.030 0.000 0.948 103 Q CB 0.263 29.024 28.738 0.039 0.000 1.043 103 Q HN 0.649 nan 8.270 nan 0.000 0.505 113 A N 0.428 123.351 122.820 0.172 0.000 1.927 113 A HA -0.246 4.076 4.320 0.004 0.000 0.220 113 A C 1.916 179.557 177.584 0.095 0.000 1.185 113 A CA 2.471 54.578 52.037 0.116 0.000 0.639 113 A CB -0.504 18.541 19.000 0.074 0.000 0.820 113 A HN 0.546 nan 8.150 nan 0.000 0.451 114 E N -0.823 119.418 120.200 0.068 0.000 2.358 114 E HA -0.065 4.287 4.350 0.004 0.000 0.195 114 E C 1.727 178.403 176.600 0.127 0.000 1.010 114 E CA 0.427 56.882 56.400 0.091 0.000 0.856 114 E CB -0.192 29.542 29.700 0.056 0.000 0.795 114 E HN 0.492 nan 8.360 nan 0.000 0.504 115 L N 2.120 123.397 121.223 0.090 0.000 2.021 115 L HA -0.336 4.006 4.340 0.004 0.000 0.215 115 L C 2.419 179.350 176.870 0.101 0.000 1.074 115 L CA 2.857 57.753 54.840 0.093 0.000 0.760 115 L CB -0.844 41.322 42.059 0.178 0.000 0.889 115 L HN 0.038 nan 8.230 nan 0.000 0.433 116 K N -0.929 119.542 120.400 0.119 0.000 2.009 116 K HA -0.260 4.063 4.320 0.004 0.000 0.210 116 K C 2.137 178.790 176.600 0.089 0.000 1.049 116 K CA 2.074 58.416 56.287 0.091 0.000 0.929 116 K CB -1.799 nan 32.500 nan 0.000 0.714 116 K HN 0.494 nan 8.250 nan 0.000 0.440 117 F N 2.460 122.411 119.950 0.003 0.000 2.046 117 F HA -0.229 4.300 4.527 0.003 0.000 0.297 117 F C 2.766 178.555 175.800 -0.018 0.000 1.123 117 F CA 3.422 61.419 58.000 -0.005 0.000 1.199 117 F CB -0.572 38.428 39.000 0.000 0.000 0.972 117 F HN 0.361 nan 8.300 nan 0.000 0.474 118 T N -2.472 112.187 114.554 0.176 0.000 2.833 118 T HA -0.167 4.185 4.350 0.004 0.000 0.269 118 T C 2.083 176.711 174.700 -0.120 0.000 1.054 118 T CA 1.538 63.660 62.100 0.037 0.000 1.135 118 T CB -0.972 67.964 68.868 0.115 0.000 0.869 118 T HN 0.280 nan 8.240 nan 0.000 0.466 119 S N 1.574 117.217 115.700 -0.094 0.000 2.399 119 S HA -0.057 4.416 4.470 0.004 0.000 0.231 119 S C 2.442 176.931 174.600 -0.185 0.000 1.022 119 S CA 1.063 59.184 58.200 -0.131 0.000 0.983 119 S CB -0.523 62.639 63.200 -0.064 0.000 0.803 119 S HN 0.614 nan 8.310 nan 0.000 0.480 120 S N 1.703 117.274 115.700 -0.214 0.000 2.368 120 S HA -0.025 4.447 4.470 0.004 0.000 0.225 120 S C 1.937 176.383 174.600 -0.257 0.000 1.030 120 S CA 1.107 59.167 58.200 -0.234 0.000 0.999 120 S CB -0.272 62.753 63.200 -0.291 0.000 0.844 120 S HN 0.391 nan 8.310 nan 0.000 0.459 121 M N 0.881 120.289 119.600 -0.320 0.000 2.175 121 M HA 0.016 4.499 4.480 0.004 0.000 0.264 121 M C 2.204 178.378 176.300 -0.210 0.000 1.063 121 M CA 0.861 56.011 55.300 -0.251 0.000 1.119 121 M CB -1.668 30.783 32.600 -0.248 0.000 1.377 121 M HN 0.142 nan 8.290 nan 0.000 0.415 122 V N 0.778 120.499 119.914 -0.322 0.000 2.324 122 V HA -0.308 3.814 4.120 0.004 0.000 0.250 122 V C 2.640 178.535 176.094 -0.331 0.000 1.060 122 V CA 2.214 64.201 62.300 -0.522 0.000 1.042 122 V CB -0.840 30.577 31.823 -0.678 0.000 0.650 122 V HN 0.440 nan 8.190 nan 0.000 0.450 123 Q N 1.124 120.774 119.800 -0.250 0.000 2.002 123 Q HA -0.197 4.145 4.340 0.004 0.000 0.204 123 Q C 2.392 178.294 176.000 -0.163 0.000 0.988 123 Q CA 2.832 58.515 55.803 -0.200 0.000 0.843 123 Q CB -0.585 28.049 28.738 -0.174 0.000 0.908 123 Q HN 0.781 nan 8.270 nan 0.000 0.420 124 S N -1.079 114.533 115.700 -0.146 0.000 2.355 124 S HA -0.099 4.373 4.470 0.004 0.000 0.222 124 S C 2.103 176.605 174.600 -0.163 0.000 1.031 124 S CA 1.188 59.300 58.200 -0.147 0.000 0.993 124 S CB -0.903 62.227 63.200 -0.116 0.000 0.859 124 S HN 0.204 nan 8.310 nan 0.000 0.453 125 V N 2.597 122.479 119.914 -0.054 0.000 2.295 125 V HA -0.089 4.033 4.120 0.004 0.000 0.246 125 V C 2.871 179.009 176.094 0.074 0.000 1.049 125 V CA 1.974 64.330 62.300 0.094 0.000 1.024 125 V CB -1.638 30.375 31.823 0.317 0.000 0.648 125 V HN 0.650 nan 8.190 nan 0.000 0.447 126 G N -0.876 107.990 108.800 0.110 0.000 2.418 126 G HA2 -0.252 3.710 3.960 0.004 0.000 0.217 126 G HA3 -0.252 3.710 3.960 0.004 0.000 0.217 126 G C 1.706 176.553 174.900 -0.088 0.000 1.158 126 G CA 1.576 46.734 45.100 0.097 0.000 0.771 126 G HN 0.466 nan 8.290 nan 0.000 0.545 127 T N 1.196 115.658 114.554 -0.152 0.000 2.737 127 T HA -0.113 4.240 4.350 0.004 0.000 0.265 127 T C 2.375 176.935 174.700 -0.233 0.000 1.038 127 T CA 1.137 63.131 62.100 -0.177 0.000 1.144 127 T CB -0.269 68.494 68.868 -0.174 0.000 0.866 127 T HN 0.192 nan 8.240 nan 0.000 0.434 128 N N 1.133 119.577 118.700 -0.428 0.000 2.104 128 N HA -0.063 4.679 4.740 0.004 0.000 0.190 128 N C 1.790 177.031 175.510 -0.448 0.000 1.024 128 N CA 0.825 53.438 53.050 -0.728 0.000 0.853 128 N CB -0.465 36.956 38.487 -1.777 0.000 1.008 128 N HN 0.193 nan 8.380 nan 0.000 0.424 129 L N 2.091 123.179 121.223 -0.224 0.000 2.005 129 L HA -0.094 4.249 4.340 0.004 0.000 0.207 129 L C 2.293 179.348 176.870 0.309 0.000 1.072 129 L CA 1.743 56.723 54.840 0.232 0.000 0.744 129 L CB -0.657 41.577 42.059 0.291 0.000 0.895 129 L HN 0.032 nan 8.230 nan 0.000 0.433 130 K N -0.368 120.114 120.400 0.137 0.000 2.063 130 K HA -0.230 4.092 4.320 0.004 0.000 0.208 130 K C 1.839 178.551 176.600 0.187 0.000 1.048 130 K CA 2.043 58.433 56.287 0.171 0.000 0.928 130 K CB -0.099 32.360 32.500 -0.068 0.000 0.713 130 K HN 0.487 nan 8.250 nan 0.000 0.442 131 E N -0.024 120.221 120.200 0.075 0.000 2.427 131 E HA -0.076 4.276 4.350 0.004 0.000 0.196 131 E C 1.772 178.438 176.600 0.111 0.000 1.028 131 E CA 0.787 57.224 56.400 0.061 0.000 0.864 131 E CB 0.202 29.888 29.700 -0.024 0.000 0.813 131 E HN 0.399 nan 8.360 nan 0.000 0.514 132 S N -0.664 115.146 115.700 0.183 0.000 2.428 132 S HA -0.004 4.468 4.470 0.004 0.000 0.230 132 S C 1.788 176.526 174.600 0.231 0.000 1.014 132 S CA 0.701 59.043 58.200 0.237 0.000 0.957 132 S CB 0.122 63.531 63.200 0.349 0.000 0.784 132 S HN 0.356 nan 8.310 nan 0.000 0.499 133 G N 0.380 109.334 108.800 0.256 0.000 2.179 133 G HA2 -0.229 3.733 3.960 0.004 0.000 0.220 133 G HA3 -0.229 3.733 3.960 0.004 0.000 0.220 133 G C -0.078 175.010 174.900 0.315 0.000 0.990 133 G CA -0.175 45.065 45.100 0.233 0.000 0.646 133 G HN 0.653 nan 8.290 nan 0.000 0.517 134 F N 3.781 123.840 119.950 0.182 0.000 2.629 134 F HA 0.399 4.927 4.527 0.002 0.000 0.377 134 F C 1.315 177.106 175.800 -0.015 0.000 1.101 134 F CA 0.814 58.857 58.000 0.072 0.000 1.301 134 F CB 0.511 39.561 39.000 0.083 0.000 1.062 134 F HN 0.414 nan 8.300 nan 0.000 0.583 135 H N 3.821 122.235 119.070 -1.094 0.000 3.064 135 H HA 0.344 4.903 4.556 0.005 0.000 0.232 135 H C 0.262 174.945 175.328 -1.075 0.000 1.308 135 H CA -0.093 55.352 56.048 -1.006 0.000 1.010 135 H CB -0.748 28.735 29.762 -0.464 0.000 2.408 135 H HN 0.695 nan 8.280 nan 0.000 0.599 136 G N 0.647 108.270 108.800 -1.963 0.000 2.849 136 G HA2 0.445 4.408 3.960 0.004 0.000 0.174 136 G HA3 0.445 4.408 3.960 0.004 0.000 0.174 136 G C -0.685 173.896 174.900 -0.531 0.000 1.370 136 G CA -0.451 44.078 45.100 -0.953 0.000 1.040 136 G HN 0.102 nan 8.290 nan 0.000 0.582 137 V N 0.390 120.248 119.914 -0.094 0.000 2.481 137 V HA 0.419 4.541 4.120 0.004 0.000 0.286 137 V C -0.420 175.797 176.094 0.206 0.000 1.042 137 V CA -0.499 61.815 62.300 0.023 0.000 0.928 137 V CB 1.357 33.185 31.823 0.008 0.000 0.986 137 V HN 0.515 nan 8.190 nan 0.000 0.462 138 L N 6.461 127.782 121.223 0.164 0.000 2.272 138 L HA 0.607 4.950 4.340 0.004 0.000 0.289 138 L C -0.454 176.418 176.870 0.002 0.000 1.032 138 L CA 0.234 55.127 54.840 0.088 0.000 0.810 138 L CB 1.502 43.623 42.059 0.103 0.000 1.205 138 L HN 0.438 nan 8.230 nan 0.000 0.422 139 V N 6.168 126.056 119.914 -0.044 0.000 2.370 139 V HA 0.443 4.565 4.120 0.004 0.000 0.283 139 V C -0.245 175.800 176.094 -0.081 0.000 1.023 139 V CA -0.663 61.613 62.300 -0.040 0.000 0.857 139 V CB 1.624 33.435 31.823 -0.021 0.000 0.985 139 V HN 0.530 nan 8.190 nan 0.000 0.443 140 V N 6.621 126.497 119.914 -0.064 0.000 2.394 140 V HA 0.427 4.550 4.120 0.004 0.000 0.282 140 V C 0.594 176.672 176.094 -0.026 0.000 1.031 140 V CA -0.025 62.248 62.300 -0.046 0.000 0.881 140 V CB 1.586 33.414 31.823 0.009 0.000 0.982 140 V HN 0.770 nan 8.190 nan 0.000 0.451 141 I N 1.353 121.913 120.570 -0.016 0.000 3.718 141 I HA 0.060 4.233 4.170 0.004 0.000 0.297 141 I C 1.165 177.274 176.117 -0.013 0.000 1.220 141 I CA 0.292 61.571 61.300 -0.035 0.000 1.381 141 I CB 0.376 38.354 38.000 -0.038 0.000 1.238 141 I HN 0.581 nan 8.210 nan 0.000 0.448 142 S N 3.063 118.786 115.700 0.038 0.000 3.116 142 S HA -0.081 4.392 4.470 0.004 0.000 0.367 142 S C 0.116 174.735 174.600 0.033 0.000 1.202 142 S CA 0.239 58.477 58.200 0.063 0.000 1.018 142 S CB -0.384 62.900 63.200 0.140 0.000 0.726 142 S HN 0.228 nan 8.310 nan 0.000 0.506 143 N N 3.671 122.379 118.700 0.014 0.000 2.515 143 N HA 0.343 5.085 4.740 0.004 0.000 0.279 143 N C -2.654 172.812 175.510 -0.073 0.000 1.164 143 N CA -1.785 51.248 53.050 -0.028 0.000 0.982 143 N CB 0.539 39.017 38.487 -0.015 0.000 1.170 143 N HN 0.255 nan 8.380 nan 0.000 0.474 144 P HA 0.025 nan 4.420 nan 0.000 0.274 144 P C 1.184 178.438 177.300 -0.077 0.000 1.291 144 P CA -0.111 62.837 63.100 -0.253 0.000 0.815 144 P CB 0.668 31.959 31.700 -0.682 0.000 0.897 145 V N 4.040 123.942 119.914 -0.019 0.000 2.250 145 V HA -0.314 3.808 4.120 0.004 0.000 0.253 145 V C 1.772 177.871 176.094 0.009 0.000 1.065 145 V CA 2.400 64.696 62.300 -0.007 0.000 1.039 145 V CB -0.610 31.179 31.823 -0.056 0.000 0.647 145 V HN 0.515 nan 8.190 nan 0.000 0.446 146 D N -0.701 119.730 120.400 0.051 0.000 2.097 146 D HA -0.139 4.503 4.640 0.004 0.000 0.195 146 D C 2.126 178.439 176.300 0.023 0.000 0.989 146 D CA 1.827 55.865 54.000 0.064 0.000 0.827 146 D CB -0.230 40.658 40.800 0.146 0.000 0.966 146 D HN 0.466 nan 8.370 nan 0.000 0.456 147 V N 1.871 121.833 119.914 0.079 0.000 2.427 147 V HA -0.183 3.940 4.120 0.004 0.000 0.248 147 V C 2.415 178.559 176.094 0.084 0.000 1.051 147 V CA 0.903 63.285 62.300 0.137 0.000 1.048 147 V CB -0.203 31.762 31.823 0.238 0.000 0.666 147 V HN 0.165 nan 8.190 nan 0.000 0.456 148 I N 0.135 120.723 120.570 0.031 0.000 2.546 148 I HA -0.132 4.040 4.170 0.004 0.000 0.255 148 I C 2.467 178.604 176.117 0.034 0.000 1.163 148 I CA 1.433 62.739 61.300 0.010 0.000 1.457 148 I CB -1.704 36.311 38.000 0.026 0.000 1.092 148 I HN 0.311 nan 8.210 nan 0.000 0.434 149 T N 1.491 116.012 114.554 -0.055 0.000 2.708 149 T HA -0.103 4.250 4.350 0.004 0.000 0.266 149 T C 2.113 176.548 174.700 -0.442 0.000 1.037 149 T CA 1.624 63.591 62.100 -0.222 0.000 1.146 149 T CB -0.240 68.387 68.868 -0.401 0.000 0.865 149 T HN 0.430 nan 8.240 nan 0.000 0.435 150 A N 1.132 123.637 122.820 -0.526 0.000 1.908 150 A HA -0.031 4.292 4.320 0.004 0.000 0.218 150 A C 2.283 179.861 177.584 -0.010 0.000 1.181 150 A CA 1.348 53.139 52.037 -0.410 0.000 0.627 150 A CB -0.871 17.762 19.000 -0.611 0.000 0.818 150 A HN 0.481 nan 8.150 nan 0.000 0.445 151 L N -2.423 118.890 121.223 0.150 0.000 2.093 151 L HA -0.109 4.234 4.340 0.004 0.000 0.208 151 L C 2.413 179.309 176.870 0.043 0.000 1.085 151 L CA 0.937 55.907 54.840 0.216 0.000 0.755 151 L CB -0.473 41.620 42.059 0.057 0.000 0.904 151 L HN 0.329 nan 8.230 nan 0.000 0.435 152 F N 0.104 120.043 119.950 -0.017 0.000 2.134 152 F HA -0.239 4.291 4.527 0.006 0.000 0.299 152 F C 2.818 178.593 175.800 -0.040 0.000 1.097 152 F CA 1.472 59.443 58.000 -0.048 0.000 1.264 152 F CB -0.495 38.479 39.000 -0.043 0.000 1.001 152 F HN 0.120 nan 8.300 nan 0.000 0.479 153 Q N -0.311 119.611 119.800 0.203 0.000 2.050 153 Q HA -0.267 4.075 4.340 0.004 0.000 0.202 153 Q C 2.307 178.429 176.000 0.203 0.000 0.980 153 Q CA 1.969 57.893 55.803 0.201 0.000 0.840 153 Q CB -0.713 28.177 28.738 0.252 0.000 0.898 153 Q HN 0.493 nan 8.270 nan 0.000 0.424 154 H N 0.120 119.257 119.070 0.110 0.000 2.353 154 H HA -0.048 4.510 4.556 0.004 0.000 0.300 154 H C 1.904 177.261 175.328 0.047 0.000 1.090 154 H CA 1.919 58.037 56.048 0.117 0.000 1.327 154 H CB -0.191 29.706 29.762 0.225 0.000 1.383 154 H HN 0.070 nan 8.280 nan 0.000 0.508 155 V N 0.358 120.190 119.914 -0.136 0.000 2.535 155 V HA -0.138 3.985 4.120 0.004 0.000 0.246 155 V C 2.591 178.579 176.094 -0.177 0.000 1.045 155 V CA 1.875 64.031 62.300 -0.240 0.000 1.058 155 V CB -0.649 31.026 31.823 -0.247 0.000 0.689 155 V HN 0.731 nan 8.190 nan 0.000 0.461 156 T N -2.323 112.097 114.554 -0.224 0.000 2.942 156 T HA 0.164 4.516 4.350 0.004 0.000 0.265 156 T C 1.730 176.199 174.700 -0.385 0.000 1.062 156 T CA 1.071 62.860 62.100 -0.519 0.000 1.139 156 T CB 0.065 68.201 68.868 -1.220 0.000 0.883 156 T HN 0.939 nan 8.240 nan 0.000 0.468 157 G N 1.121 109.839 108.800 -0.138 0.000 2.159 157 G HA2 -0.202 3.760 3.960 0.004 0.000 0.256 157 G HA3 -0.202 3.760 3.960 0.004 0.000 0.256 157 G C -0.094 174.908 174.900 0.169 0.000 0.977 157 G CA -0.157 44.966 45.100 0.040 0.000 0.652 157 G HN 0.481 nan 8.290 nan 0.000 0.531 158 F N 1.489 121.494 119.950 0.092 0.000 2.553 158 F HA 0.393 4.923 4.527 0.004 0.000 0.356 158 F C -1.205 174.614 175.800 0.031 0.000 1.142 158 F CA -2.534 55.497 58.000 0.052 0.000 1.322 158 F CB -0.167 38.870 39.000 0.061 0.000 1.126 158 F HN -0.098 nan 8.300 nan 0.000 0.599 159 P HA 0.049 nan 4.420 nan 0.000 0.266 159 P C 0.161 177.483 177.300 0.036 0.000 1.195 159 P CA 0.187 63.320 63.100 0.055 0.000 0.768 159 P CB 0.488 32.155 31.700 -0.056 0.000 0.838 160 A N 3.448 126.338 122.820 0.116 0.000 1.986 160 A HA -0.254 4.068 4.320 0.004 0.000 0.220 160 A C 1.795 179.451 177.584 0.120 0.000 1.171 160 A CA 2.249 54.378 52.037 0.152 0.000 0.640 160 A CB -1.784 17.243 19.000 0.045 0.000 0.811 160 A HN 0.830 nan 8.150 nan 0.000 0.451 161 H N -1.901 117.205 119.070 0.059 0.000 2.546 161 H HA 0.189 4.746 4.556 0.003 0.000 0.277 161 H C 1.426 176.786 175.328 0.052 0.000 1.004 161 H CA 1.402 57.470 56.048 0.033 0.000 1.231 161 H CB -0.070 29.688 29.762 -0.007 0.000 1.382 161 H HN 0.404 nan 8.280 nan 0.000 0.580 162 K N 0.675 120.860 120.400 -0.358 0.000 2.372 162 K HA 0.232 4.555 4.320 0.004 0.000 0.200 162 K C -0.745 175.851 176.600 -0.006 0.000 1.022 162 K CA -0.011 56.139 56.287 -0.230 0.000 1.125 162 K CB 1.304 33.576 32.500 -0.381 0.000 0.855 162 K HN 0.111 nan 8.250 nan 0.000 0.524 163 V N 3.447 123.423 119.914 0.104 0.000 2.419 163 V HA 0.386 4.508 4.120 0.004 0.000 0.287 163 V C -0.482 175.742 176.094 0.216 0.000 1.017 163 V CA -0.838 61.566 62.300 0.173 0.000 0.844 163 V CB 1.129 33.095 31.823 0.239 0.000 1.011 163 V HN 0.137 nan 8.190 nan 0.000 0.429 164 I N 1.634 122.284 120.570 0.134 0.000 3.042 164 I HA 1.068 5.240 4.170 0.004 0.000 0.310 164 I C 0.150 176.303 176.117 0.060 0.000 1.117 164 I CA -0.849 60.546 61.300 0.158 0.000 1.003 164 I CB 2.598 40.675 38.000 0.128 0.000 1.228 164 I HN 0.547 nan 8.210 nan 0.000 0.443 165 G N 0.500 109.338 108.800 0.064 0.000 2.537 165 G HA2 0.470 4.433 3.960 0.004 0.000 0.308 165 G HA3 0.470 4.433 3.960 0.004 0.000 0.308 165 G C 0.521 175.423 174.900 0.003 0.000 1.237 165 G CA -0.005 45.101 45.100 0.010 0.000 0.968 165 G HN 0.842 nan 8.290 nan 0.000 0.481 166 T N -1.309 113.222 114.554 -0.038 0.000 2.833 166 T HA 0.185 4.537 4.350 0.004 0.000 0.269 166 T C 2.092 176.753 174.700 -0.066 0.000 1.054 166 T CA 1.487 63.553 62.100 -0.057 0.000 1.135 166 T CB -0.775 68.036 68.868 -0.094 0.000 0.869 166 T HN 2.173 nan 8.240 nan 0.000 0.466 167 G N 1.855 110.603 108.800 -0.087 0.000 2.651 167 G HA2 -0.388 3.574 3.960 0.004 0.000 0.315 167 G HA3 -0.388 3.574 3.960 0.004 0.000 0.315 167 G C 0.875 175.753 174.900 -0.037 0.000 1.258 167 G CA 1.702 46.780 45.100 -0.036 0.000 1.002 167 G HN 1.294 nan 8.290 nan 0.000 0.551 168 T N -0.859 113.718 114.554 0.038 0.000 3.312 168 T HA 0.482 4.834 4.350 0.004 0.000 0.251 168 T C 1.881 176.592 174.700 0.019 0.000 1.012 168 T CA 0.985 63.121 62.100 0.060 0.000 0.925 168 T CB 0.509 69.394 68.868 0.029 0.000 1.049 168 T HN 0.816 nan 8.240 nan 0.000 0.583 169 L N 0.562 121.784 121.223 -0.002 0.000 2.109 169 L HA 0.270 4.612 4.340 0.004 0.000 0.207 169 L C 1.987 178.854 176.870 -0.005 0.000 1.086 169 L CA 1.261 56.101 54.840 -0.001 0.000 0.760 169 L CB -0.768 41.288 42.059 -0.005 0.000 0.910 169 L HN 0.403 nan 8.230 nan 0.000 0.437 170 L N -0.524 120.690 121.223 -0.014 0.000 2.056 170 L HA -0.151 4.191 4.340 0.004 0.000 0.207 170 L C 2.044 178.933 176.870 0.030 0.000 1.078 170 L CA 1.862 56.704 54.840 0.003 0.000 0.749 170 L CB -1.017 41.033 42.059 -0.014 0.000 0.901 170 L HN 0.324 nan 8.230 nan 0.000 0.433 171 D N -1.090 119.349 120.400 0.066 0.000 2.144 171 D HA -0.161 4.482 4.640 0.004 0.000 0.199 171 D C 1.907 178.193 176.300 -0.023 0.000 0.984 171 D CA 1.829 55.849 54.000 0.034 0.000 0.834 171 D CB -0.108 40.724 40.800 0.054 0.000 0.955 171 D HN 0.404 nan 8.370 nan 0.000 0.465 172 T N 1.016 115.552 114.554 -0.030 0.000 2.821 172 T HA -0.073 4.279 4.350 0.004 0.000 0.267 172 T C 2.088 176.754 174.700 -0.057 0.000 1.046 172 T CA 1.217 63.278 62.100 -0.066 0.000 1.139 172 T CB -0.135 68.705 68.868 -0.046 0.000 0.871 172 T HN 0.189 nan 8.240 nan 0.000 0.454 173 A N 1.712 124.515 122.820 -0.028 0.000 1.972 173 A HA -0.083 4.240 4.320 0.004 0.000 0.219 173 A C 2.371 179.948 177.584 -0.011 0.000 1.169 173 A CA 1.148 53.174 52.037 -0.018 0.000 0.635 173 A CB -0.383 18.614 19.000 -0.004 0.000 0.810 173 A HN 0.406 nan 8.150 nan 0.000 0.446 174 R N -1.386 119.108 120.500 -0.010 0.000 2.090 174 R HA 0.001 4.343 4.340 0.004 0.000 0.228 174 R C 2.280 178.582 176.300 0.004 0.000 1.110 174 R CA 1.212 57.311 56.100 -0.002 0.000 0.973 174 R CB -0.359 29.935 30.300 -0.010 0.000 0.869 174 R HN 0.539 nan 8.270 nan 0.000 0.440 175 M N 1.337 120.924 119.600 -0.021 0.000 2.086 175 M HA -0.207 4.275 4.480 0.004 0.000 0.261 175 M C 1.688 177.991 176.300 0.005 0.000 1.067 175 M CA 1.924 57.208 55.300 -0.026 0.000 1.116 175 M CB -0.241 32.276 32.600 -0.139 0.000 1.348 175 M HN 0.144 nan 8.290 nan 0.000 0.407 176 Q N -0.700 119.087 119.800 -0.021 0.000 2.167 176 Q HA -0.182 4.161 4.340 0.004 0.000 0.202 176 Q C 2.171 178.186 176.000 0.026 0.000 0.970 176 Q CA 1.555 57.353 55.803 -0.009 0.000 0.855 176 Q CB -0.286 28.431 28.738 -0.035 0.000 0.911 176 Q HN 0.547 nan 8.270 nan 0.000 0.438 177 R N 0.717 121.232 120.500 0.026 0.000 2.070 177 R HA -0.141 4.201 4.340 0.004 0.000 0.233 177 R C 2.204 178.541 176.300 0.062 0.000 1.137 177 R CA 1.325 57.448 56.100 0.038 0.000 0.945 177 R CB -0.313 30.004 30.300 0.028 0.000 0.845 177 R HN 0.231 nan 8.270 nan 0.000 0.430 178 A N 0.523 123.388 122.820 0.074 0.000 1.865 178 A HA -0.136 4.186 4.320 0.004 0.000 0.217 178 A C 2.320 179.992 177.584 0.146 0.000 1.191 178 A CA 1.897 53.996 52.037 0.104 0.000 0.623 178 A CB -0.797 18.277 19.000 0.123 0.000 0.826 178 A HN 0.250 nan 8.150 nan 0.000 0.444 179 V N 0.010 120.035 119.914 0.185 0.000 2.343 179 V HA -0.192 3.931 4.120 0.004 0.000 0.247 179 V C 2.816 179.071 176.094 0.269 0.000 1.051 179 V CA 1.988 64.451 62.300 0.272 0.000 1.036 179 V CB -1.596 30.367 31.823 0.233 0.000 0.654 179 V HN 0.635 nan 8.190 nan 0.000 0.451 180 G N -0.661 108.231 108.800 0.154 0.000 2.421 180 G HA2 -0.247 3.716 3.960 0.004 0.000 0.216 180 G HA3 -0.247 3.716 3.960 0.004 0.000 0.216 180 G C 1.483 176.463 174.900 0.133 0.000 1.171 180 G CA 0.901 46.077 45.100 0.127 0.000 0.775 180 G HN 0.555 nan 8.290 nan 0.000 0.543 181 E N 0.393 120.654 120.200 0.102 0.000 2.085 181 E HA -0.076 4.277 4.350 0.004 0.000 0.194 181 E C 2.927 179.562 176.600 0.058 0.000 0.994 181 E CA 0.800 57.242 56.400 0.069 0.000 0.801 181 E CB -0.175 29.555 29.700 0.051 0.000 0.743 181 E HN 0.416 nan 8.360 nan 0.000 0.453 182 A N 0.293 123.158 122.820 0.075 0.000 1.930 182 A HA -0.123 4.199 4.320 0.004 0.000 0.217 182 A C 1.570 179.063 177.584 -0.153 0.000 1.175 182 A CA 1.106 53.116 52.037 -0.045 0.000 0.627 182 A CB -0.375 18.593 19.000 -0.053 0.000 0.815 182 A HN 0.198 nan 8.150 nan 0.000 0.443 183 F N -0.917 119.044 119.950 0.018 0.000 2.695 183 F HA 0.208 4.737 4.527 0.003 0.000 0.303 183 F C 0.450 176.255 175.800 0.009 0.000 1.091 183 F CA 0.096 58.103 58.000 0.012 0.000 1.300 183 F CB 0.174 39.183 39.000 0.015 0.000 1.071 183 F HN 0.225 nan 8.300 nan 0.000 0.578 184 D N 1.530 122.015 120.400 0.141 0.000 2.699 184 D HA -0.200 4.443 4.640 0.004 0.000 0.239 184 D C -0.605 175.749 176.300 0.091 0.000 1.136 184 D CA 0.568 54.620 54.000 0.086 0.000 0.668 184 D CB -1.040 39.792 40.800 0.054 0.000 1.060 184 D HN 0.193 nan 8.370 nan 0.000 0.429 185 L N -0.173 121.112 121.223 0.103 0.000 2.303 185 L HA 0.443 4.786 4.340 0.004 0.000 0.266 185 L C 0.565 177.461 176.870 0.044 0.000 1.011 185 L CA -1.216 53.665 54.840 0.069 0.000 0.818 185 L CB 1.352 43.448 42.059 0.061 0.000 1.326 185 L HN -0.048 nan 8.230 nan 0.000 0.435 186 D N 2.080 122.493 120.400 0.023 0.000 2.425 186 D HA 0.059 4.701 4.640 0.004 0.000 0.247 186 D C -1.683 174.622 176.300 0.008 0.000 1.147 186 D CA -1.657 52.350 54.000 0.012 0.000 0.879 186 D CB 1.447 42.249 40.800 0.003 0.000 1.179 186 D HN 0.172 nan 8.370 nan 0.000 0.456 187 P HA -0.121 nan 4.420 nan 0.000 0.219 187 P C 1.018 178.308 177.300 -0.017 0.000 1.146 187 P CA 0.950 64.052 63.100 0.002 0.000 0.808 187 P CB 0.257 31.960 31.700 0.006 0.000 0.779 188 R N -0.352 120.138 120.500 -0.016 0.000 2.237 188 R HA 0.061 4.403 4.340 0.004 0.000 0.219 188 R C 1.896 178.176 176.300 -0.034 0.000 1.080 188 R CA 0.909 56.994 56.100 -0.025 0.000 0.995 188 R CB -0.446 29.844 30.300 -0.017 0.000 0.875 188 R HN 0.144 nan 8.270 nan 0.000 0.462 189 S N 0.051 115.732 115.700 -0.032 0.000 2.631 189 S HA 0.100 4.572 4.470 0.004 0.000 0.217 189 S C 0.139 174.700 174.600 -0.065 0.000 0.958 189 S CA -0.015 58.159 58.200 -0.043 0.000 0.920 189 S CB 0.571 63.752 63.200 -0.032 0.000 0.776 189 S HN -0.071 nan 8.310 nan 0.000 0.517 190 V N 3.167 123.039 119.914 -0.071 0.000 2.350 190 V HA 0.418 4.540 4.120 0.004 0.000 0.276 190 V C 0.288 176.305 176.094 -0.127 0.000 1.028 190 V CA -0.640 61.603 62.300 -0.094 0.000 0.860 190 V CB 1.305 33.089 31.823 -0.066 0.000 0.990 190 V HN 0.417 nan 8.190 nan 0.000 0.453 191 S N 3.665 119.274 115.700 -0.152 0.000 2.690 191 S HA 0.998 5.471 4.470 0.004 0.000 0.291 191 S C 0.088 174.500 174.600 -0.313 0.000 1.138 191 S CA 0.022 58.084 58.200 -0.229 0.000 1.013 191 S CB 1.942 65.032 63.200 -0.184 0.000 1.053 191 S HN 1.932 nan 8.310 nan 0.000 0.539 192 G N -0.056 108.396 108.800 -0.580 0.000 2.381 192 G HA2 0.301 4.264 3.960 0.004 0.000 0.672 192 G HA3 0.301 4.264 3.960 0.004 0.000 0.672 192 G C -1.883 172.442 174.900 -0.958 0.000 1.324 192 G CA -0.918 43.763 45.100 -0.698 0.000 0.975 192 G HN 0.927 nan 8.290 nan 0.000 0.593 193 Y N -0.746 119.430 120.300 -0.206 0.000 2.609 193 Y HA 0.721 5.273 4.550 0.003 0.000 0.342 193 Y C 0.050 175.749 175.900 -0.336 0.000 1.058 193 Y CA -1.311 56.644 58.100 -0.242 0.000 1.055 193 Y CB 1.930 40.238 38.460 -0.254 0.000 1.292 193 Y HN 0.549 nan 8.280 nan 0.000 0.476 194 N N 1.118 119.718 118.700 -0.167 0.000 2.408 194 N HA 0.664 5.407 4.740 0.004 0.000 0.280 194 N C -1.357 173.950 175.510 -0.337 0.000 1.002 194 N CA -0.379 52.485 53.050 -0.310 0.000 0.907 194 N CB 1.001 39.364 38.487 -0.207 0.000 1.161 194 N HN 0.501 nan 8.380 nan 0.000 0.488 195 L N 0.623 121.452 121.223 -0.657 0.000 2.260 195 L HA 0.868 5.210 4.340 0.004 0.000 0.265 195 L C 1.277 177.961 176.870 -0.311 0.000 1.015 195 L CA -0.794 53.760 54.840 -0.477 0.000 0.826 195 L CB 1.069 42.834 42.059 -0.489 0.000 1.373 195 L HN 0.660 nan 8.230 nan 0.000 0.450 196 G N 0.616 109.419 108.800 0.005 0.000 2.481 196 G HA2 -0.218 3.744 3.960 0.004 0.000 0.230 196 G HA3 -0.218 3.744 3.960 0.004 0.000 0.230 196 G C -0.609 174.400 174.900 0.181 0.000 1.210 196 G CA 0.044 45.256 45.100 0.185 0.000 0.936 196 G HN 0.828 nan 8.290 nan 0.000 0.583 197 E N 0.333 120.672 120.200 0.232 0.000 2.134 197 E HA 0.493 4.845 4.350 0.004 0.000 0.278 197 E C 0.080 176.806 176.600 0.209 0.000 0.959 197 E CA -0.584 55.958 56.400 0.237 0.000 0.783 197 E CB 0.514 30.393 29.700 0.298 0.000 1.095 197 E HN 0.714 nan 8.360 nan 0.000 0.399 198 H N 3.459 122.588 119.070 0.097 0.000 2.928 198 H HA 0.199 4.758 4.556 0.005 0.000 0.338 198 H C 0.932 176.304 175.328 0.074 0.000 1.047 198 H CA 1.823 57.906 56.048 0.058 0.000 1.435 198 H CB 0.733 30.508 29.762 0.022 0.000 1.428 198 H HN 0.830 nan 8.280 nan 0.000 0.590 199 G N 3.355 111.878 108.800 -0.462 0.000 2.246 199 G HA2 -0.361 3.601 3.960 0.004 0.000 0.273 199 G HA3 -0.361 3.601 3.960 0.004 0.000 0.273 199 G C 0.321 175.250 174.900 0.049 0.000 1.055 199 G CA 1.066 46.013 45.100 -0.254 0.000 0.851 199 G HN 0.995 nan 8.290 nan 0.000 0.500 200 N N -2.142 116.609 118.700 0.086 0.000 2.531 200 N HA -0.007 4.735 4.740 0.004 0.000 0.354 200 N C 1.751 177.340 175.510 0.131 0.000 1.125 200 N CA 1.041 54.170 53.050 0.131 0.000 1.832 200 N CB -0.820 37.791 38.487 0.207 0.000 0.807 200 N HN 0.432 nan 8.380 nan 0.000 1.712 201 S N 0.215 116.030 115.700 0.192 0.000 2.650 201 S HA 0.069 4.541 4.470 0.004 0.000 0.219 201 S C 0.317 175.115 174.600 0.331 0.000 0.960 201 S CA 0.092 58.462 58.200 0.284 0.000 0.925 201 S CB -0.808 62.679 63.200 0.478 0.000 0.775 201 S HN 0.589 nan 8.310 nan 0.000 0.525 202 Q N 1.558 121.505 119.800 0.244 0.000 2.349 202 Q HA 0.425 4.768 4.340 0.004 0.000 0.287 202 Q C -0.274 175.875 176.000 0.249 0.000 1.044 202 Q CA -0.300 55.619 55.803 0.193 0.000 0.918 202 Q CB -0.251 28.530 28.738 0.072 0.000 1.242 202 Q HN 0.544 nan 8.270 nan 0.000 0.405 203 F N -1.349 118.624 119.950 0.038 0.000 2.664 203 F HA 0.728 5.258 4.527 0.006 0.000 0.317 203 F C -1.481 174.268 175.800 -0.085 0.000 1.108 203 F CA -1.795 56.209 58.000 0.007 0.000 0.957 203 F CB 0.834 39.861 39.000 0.044 0.000 1.365 203 F HN 0.299 nan 8.300 nan 0.000 0.475 204 V N 2.242 122.075 119.914 -0.135 0.000 2.385 204 V HA 0.571 4.693 4.120 0.004 0.000 0.269 204 V C 0.460 176.329 176.094 -0.375 0.000 1.043 204 V CA -0.464 61.521 62.300 -0.524 0.000 0.906 204 V CB 0.561 31.722 31.823 -1.102 0.000 0.995 204 V HN 1.032 nan 8.190 nan 0.000 0.467 205 A N 5.002 127.632 122.820 -0.316 0.000 2.906 205 A HA 0.197 4.520 4.320 0.004 0.000 0.289 205 A C 0.676 178.236 177.584 -0.040 0.000 1.675 205 A CA -0.332 51.704 52.037 -0.001 0.000 1.372 205 A CB -0.612 18.390 19.000 0.003 0.000 1.091 205 A HN 1.005 nan 8.150 nan 0.000 0.579 206 W N 1.420 122.794 121.300 0.123 0.000 2.424 206 W HA -0.221 4.441 4.660 0.004 0.000 0.264 206 W C 2.373 178.924 176.519 0.053 0.000 1.229 206 W CA 1.198 58.587 57.345 0.073 0.000 1.208 206 W CB 0.062 29.569 29.460 0.079 0.000 1.127 206 W HN 0.805 nan 8.180 nan 0.000 0.588 207 S N -1.011 114.839 115.700 0.250 0.000 2.428 207 S HA -0.161 4.311 4.470 0.004 0.000 0.230 207 S C 1.724 176.392 174.600 0.112 0.000 1.014 207 S CA 1.423 59.722 58.200 0.166 0.000 0.957 207 S CB -1.010 62.276 63.200 0.144 0.000 0.784 207 S HN 0.301 nan 8.310 nan 0.000 0.499 208 T N -0.496 114.108 114.554 0.084 0.000 3.081 208 T HA 0.268 4.620 4.350 0.004 0.000 0.255 208 T C 0.525 175.193 174.700 -0.053 0.000 1.113 208 T CA -0.075 62.046 62.100 0.034 0.000 1.082 208 T CB -0.486 68.429 68.868 0.077 0.000 0.939 208 T HN 0.174 nan 8.240 nan 0.000 0.506 209 V N 3.443 123.347 119.914 -0.015 0.000 2.530 209 V HA 0.517 4.640 4.120 0.004 0.000 0.282 209 V C 0.180 176.276 176.094 0.005 0.000 1.048 209 V CA -0.789 61.496 62.300 -0.025 0.000 0.997 209 V CB 0.320 32.197 31.823 0.090 0.000 0.987 209 V HN 0.636 nan 8.190 nan 0.000 0.477 210 R N 3.591 124.054 120.500 -0.060 0.000 2.740 210 R HA 0.905 5.247 4.340 0.004 0.000 0.273 210 R C -1.608 174.611 176.300 -0.135 0.000 0.998 210 R CA -0.990 55.065 56.100 -0.075 0.000 0.900 210 R CB 2.227 32.491 30.300 -0.059 0.000 1.223 210 R HN 0.480 nan 8.270 nan 0.000 0.466 211 V N -1.125 118.671 119.914 -0.196 0.000 2.808 211 V HA 0.449 4.571 4.120 0.004 0.000 0.308 211 V C 0.308 176.268 176.094 -0.223 0.000 1.099 211 V CA -1.326 60.810 62.300 -0.273 0.000 0.920 211 V CB 1.640 33.123 31.823 -0.567 0.000 1.014 211 V HN 0.981 nan 8.190 nan 0.000 0.425 212 M N 2.896 122.407 119.600 -0.149 0.000 2.302 212 M HA -0.201 4.281 4.480 0.004 0.000 0.200 212 M C 1.289 177.554 176.300 -0.059 0.000 0.366 212 M CA 1.203 56.452 55.300 -0.085 0.000 0.440 212 M CB -1.621 30.938 32.600 -0.069 0.000 1.475 212 M HN 2.074 nan 8.290 nan 0.000 0.905 213 G N -1.232 107.534 108.800 -0.057 0.000 2.184 213 G HA2 -0.249 3.713 3.960 0.004 0.000 0.264 213 G HA3 -0.249 3.713 3.960 0.004 0.000 0.264 213 G C -0.042 174.837 174.900 -0.034 0.000 0.975 213 G CA 0.724 45.801 45.100 -0.039 0.000 0.642 213 G HN 0.522 nan 8.290 nan 0.000 0.536 214 Q N 0.131 119.903 119.800 -0.048 0.000 2.348 214 Q HA 0.533 4.875 4.340 0.004 0.000 0.271 214 Q C -2.648 173.327 176.000 -0.042 0.000 1.067 214 Q CA -2.088 53.695 55.803 -0.034 0.000 0.839 214 Q CB 2.253 30.975 28.738 -0.027 0.000 1.354 214 Q HN 0.201 nan 8.270 nan 0.000 0.447 215 P HA 0.117 nan 4.420 nan 0.000 0.271 215 P C 0.725 178.029 177.300 0.006 0.000 1.220 215 P CA -0.043 63.060 63.100 0.005 0.000 0.768 215 P CB 0.655 32.370 31.700 0.026 0.000 0.848 216 I N 4.702 125.286 120.570 0.023 0.000 2.208 216 I HA -0.234 3.938 4.170 0.004 0.000 0.245 216 I C 1.744 177.884 176.117 0.038 0.000 1.097 216 I CA 1.608 62.929 61.300 0.035 0.000 1.363 216 I CB -0.020 38.061 38.000 0.135 0.000 1.051 216 I HN 0.208 nan 8.210 nan 0.000 0.413 217 V N -2.781 117.162 119.914 0.049 0.000 3.488 217 V HA -0.060 4.063 4.120 0.004 0.000 0.273 217 V C 1.490 177.591 176.094 0.010 0.000 1.209 217 V CA 1.776 64.081 62.300 0.008 0.000 1.179 217 V CB -1.373 30.476 31.823 0.043 0.000 0.842 217 V HN 0.433 nan 8.190 nan 0.000 0.515 218 T N 0.436 115.002 114.554 0.020 0.000 2.985 218 T HA 0.444 4.796 4.350 0.004 0.000 0.254 218 T C 0.607 175.324 174.700 0.028 0.000 1.021 218 T CA 0.042 62.154 62.100 0.020 0.000 0.957 218 T CB 0.042 68.922 68.868 0.020 0.000 1.047 218 T HN 0.399 nan 8.240 nan 0.000 0.511 226 D N 3.163 123.506 120.400 -0.094 0.000 2.396 226 D HA 0.640 5.283 4.640 0.004 0.000 0.225 226 D C 0.805 177.024 176.300 -0.135 0.000 1.121 226 D CA 0.000 53.942 54.000 -0.097 0.000 0.853 226 D CB 1.252 nan 40.800 nan 0.000 1.043 226 D HN 0.960 nan 8.370 nan 0.000 0.500 227 L N 1.003 122.074 121.223 -0.253 0.000 2.275 227 L HA 0.005 4.348 4.340 0.004 0.000 0.215 227 L C 3.097 179.846 176.870 -0.202 0.000 1.119 227 L CA 1.288 55.855 54.840 -0.454 0.000 0.790 227 L CB -0.193 41.236 42.059 -1.050 0.000 0.919 227 L HN 0.619 nan 8.230 nan 0.000 0.443 228 A N 0.378 123.142 122.820 -0.094 0.000 1.929 228 A HA -0.058 4.265 4.320 0.004 0.000 0.216 228 A C 2.604 180.227 177.584 0.065 0.000 1.176 228 A CA 1.414 53.471 52.037 0.033 0.000 0.628 228 A CB -0.478 18.536 19.000 0.022 0.000 0.816 228 A HN 0.356 nan 8.150 nan 0.000 0.444 229 A N 0.322 123.158 122.820 0.027 0.000 1.883 229 A HA -0.131 4.192 4.320 0.004 0.000 0.217 229 A C 2.112 179.744 177.584 0.081 0.000 1.186 229 A CA 1.640 53.702 52.037 0.041 0.000 0.624 229 A CB -0.673 18.333 19.000 0.010 0.000 0.822 229 A HN 0.498 nan 8.150 nan 0.000 0.444 230 I N -0.846 119.781 120.570 0.095 0.000 2.179 230 I HA -0.270 3.902 4.170 0.004 0.000 0.242 230 I C 2.559 178.835 176.117 0.265 0.000 1.088 230 I CA 1.870 63.275 61.300 0.175 0.000 1.357 230 I CB -0.420 37.708 38.000 0.212 0.000 1.051 230 I HN 0.505 nan 8.210 nan 0.000 0.409 231 E N 1.033 121.439 120.200 0.344 0.000 2.085 231 E HA -0.307 4.045 4.350 0.004 0.000 0.194 231 E C 2.133 178.868 176.600 0.225 0.000 0.994 231 E CA 1.656 58.293 56.400 0.394 0.000 0.801 231 E CB -0.015 29.959 29.700 0.456 0.000 0.743 231 E HN 0.435 nan 8.360 nan 0.000 0.453 232 E N -0.099 120.205 120.200 0.173 0.000 2.106 232 E HA -0.251 4.102 4.350 0.004 0.000 0.192 232 E C 1.941 178.614 176.600 0.122 0.000 0.984 232 E CA 1.204 57.686 56.400 0.137 0.000 0.806 232 E CB -0.005 29.759 29.700 0.108 0.000 0.750 232 E HN 0.152 nan 8.360 nan 0.000 0.458 233 E N 0.797 121.064 120.200 0.112 0.000 2.058 233 E HA -0.198 4.155 4.350 0.004 0.000 0.194 233 E C 1.755 178.401 176.600 0.078 0.000 0.997 233 E CA 1.823 58.277 56.400 0.090 0.000 0.801 233 E CB -0.431 29.320 29.700 0.084 0.000 0.746 233 E HN 0.311 nan 8.360 nan 0.000 0.450 234 A N 0.640 123.514 122.820 0.091 0.000 1.877 234 A HA -0.179 4.144 4.320 0.004 0.000 0.216 234 A C 2.360 179.960 177.584 0.028 0.000 1.186 234 A CA 1.874 53.945 52.037 0.056 0.000 0.620 234 A CB -0.638 18.403 19.000 0.068 0.000 0.822 234 A HN 0.281 nan 8.150 nan 0.000 0.443 235 R N -0.580 119.959 120.500 0.065 0.000 2.073 235 R HA -0.071 4.271 4.340 0.004 0.000 0.229 235 R C 1.596 177.925 176.300 0.048 0.000 1.120 235 R CA 1.397 57.532 56.100 0.059 0.000 0.967 235 R CB -0.049 30.328 30.300 0.127 0.000 0.862 235 R HN 0.265 nan 8.270 nan 0.000 0.436 236 K N -0.514 119.968 120.400 0.136 0.000 2.365 236 K HA 0.078 4.400 4.320 0.004 0.000 0.197 236 K C 1.887 178.519 176.600 0.052 0.000 1.042 236 K CA 0.836 57.290 56.287 0.278 0.000 0.987 236 K CB -0.046 32.640 32.500 0.310 0.000 0.779 236 K HN 0.339 nan 8.250 nan 0.000 0.484 237 G N 1.583 110.372 108.800 -0.018 0.000 2.507 237 G HA2 -0.275 3.688 3.960 0.004 0.000 0.221 237 G HA3 -0.275 3.688 3.960 0.004 0.000 0.221 237 G C 1.563 176.383 174.900 -0.134 0.000 1.119 237 G CA 1.307 46.380 45.100 -0.045 0.000 0.751 237 G HN 0.429 nan 8.290 nan 0.000 0.574 238 G N -0.015 108.594 108.800 -0.318 0.000 2.448 238 G HA2 0.026 3.989 3.960 0.004 0.000 0.218 238 G HA3 0.026 3.989 3.960 0.004 0.000 0.218 238 G C 1.481 176.152 174.900 -0.382 0.000 1.135 238 G CA 0.601 45.477 45.100 -0.372 0.000 0.784 238 G HN 0.340 nan 8.290 nan 0.000 0.543 239 F N 1.804 121.752 119.950 -0.004 0.000 2.113 239 F HA -0.005 4.526 4.527 0.006 0.000 0.297 239 F C 3.016 178.808 175.800 -0.014 0.000 1.103 239 F CA 1.446 59.442 58.000 -0.007 0.000 1.248 239 F CB -1.222 37.778 39.000 -0.001 0.000 0.999 239 F HN 0.007 nan 8.300 nan 0.000 0.475 240 T N 0.099 114.741 114.554 0.146 0.000 2.665 240 T HA -0.176 4.176 4.350 0.004 0.000 0.268 240 T C 2.267 176.976 174.700 0.016 0.000 1.035 240 T CA 1.692 63.836 62.100 0.073 0.000 1.151 240 T CB -0.809 68.089 68.868 0.051 0.000 0.862 240 T HN 0.066 nan 8.240 nan 0.000 0.438 241 V N 1.342 121.242 119.914 -0.025 0.000 2.295 241 V HA -0.091 4.031 4.120 0.004 0.000 0.246 241 V C 2.392 178.424 176.094 -0.104 0.000 1.049 241 V CA 1.366 63.623 62.300 -0.072 0.000 1.024 241 V CB -0.702 31.067 31.823 -0.090 0.000 0.648 241 V HN 0.317 nan 8.190 nan 0.000 0.447 242 L N 0.669 121.857 121.223 -0.060 0.000 2.093 242 L HA -0.117 4.226 4.340 0.004 0.000 0.208 242 L C 1.984 178.847 176.870 -0.012 0.000 1.085 242 L CA 1.990 56.807 54.840 -0.039 0.000 0.755 242 L CB -1.023 41.054 42.059 0.029 0.000 0.904 242 L HN 0.371 nan 8.230 nan 0.000 0.435 243 N N -0.929 117.788 118.700 0.028 0.000 2.270 243 N HA -0.094 4.648 4.740 0.004 0.000 0.181 243 N C 1.709 177.215 175.510 -0.007 0.000 1.016 243 N CA 0.763 53.828 53.050 0.026 0.000 0.870 243 N CB -0.278 38.239 38.487 0.049 0.000 0.979 243 N HN 0.526 nan 8.380 nan 0.000 0.431 244 G N 1.789 110.572 108.800 -0.028 0.000 2.421 244 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 244 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 244 G C 1.306 176.163 174.900 -0.071 0.000 1.143 244 G CA 0.795 45.871 45.100 -0.040 0.000 0.784 244 G HN 0.396 nan 8.290 nan 0.000 0.541 245 K N -2.067 118.248 120.400 -0.141 0.000 2.558 245 K HA 0.415 4.737 4.320 0.004 0.000 0.215 245 K C 1.239 177.734 176.600 -0.176 0.000 1.298 245 K CA 0.655 56.829 56.287 -0.189 0.000 1.008 245 K CB 0.702 33.001 32.500 -0.334 0.000 1.073 245 K HN 0.491 nan 8.250 nan 0.000 0.606 246 G N 1.066 109.788 108.800 -0.129 0.000 2.176 246 G HA2 -0.259 3.704 3.960 0.004 0.000 0.232 246 G HA3 -0.259 3.704 3.960 0.004 0.000 0.232 246 G C -0.252 174.723 174.900 0.125 0.000 0.986 246 G CA 0.482 45.600 45.100 0.029 0.000 0.643 246 G HN 0.568 nan 8.290 nan 0.000 0.522 247 Y N -2.246 118.035 120.300 -0.033 0.000 2.814 247 Y HA 0.673 5.224 4.550 0.002 0.000 0.348 247 Y C -0.393 175.465 175.900 -0.070 0.000 1.245 247 Y CA -0.656 57.413 58.100 -0.051 0.000 1.086 247 Y CB 0.373 38.790 38.460 -0.071 0.000 1.373 247 Y HN 0.868 nan 8.280 nan 0.000 0.451 248 T N -1.330 113.247 114.554 0.039 0.000 2.893 248 T HA 0.687 5.039 4.350 0.004 0.000 0.291 248 T C -0.057 174.662 174.700 0.032 0.000 1.028 248 T CA 0.073 62.132 62.100 -0.067 0.000 0.995 248 T CB 1.748 70.584 68.868 -0.054 0.000 1.051 248 T HN 1.652 nan 8.240 nan 0.000 0.470 249 S N 1.030 116.657 115.700 -0.122 0.000 4.074 249 S HA 0.065 4.537 4.470 0.004 0.000 0.220 249 S C 1.096 175.571 174.600 -0.208 0.000 1.164 249 S CA -0.251 57.843 58.200 -0.178 0.000 1.020 249 S CB -0.656 62.399 63.200 -0.241 0.000 1.299 249 S HN 0.599 nan 8.310 nan 0.000 0.509 250 Y N 3.332 123.669 120.300 0.062 0.000 2.207 250 Y HA 0.174 4.728 4.550 0.006 0.000 0.287 250 Y C 2.863 178.772 175.900 0.014 0.000 1.156 250 Y CA 0.960 59.079 58.100 0.032 0.000 1.182 250 Y CB -1.308 37.166 38.460 0.023 0.000 0.979 250 Y HN 0.504 nan 8.280 nan 0.000 0.521 251 G N -0.515 108.359 108.800 0.123 0.000 2.480 251 G HA2 -0.247 3.715 3.960 0.004 0.000 0.216 251 G HA3 -0.247 3.715 3.960 0.004 0.000 0.216 251 G C 1.934 176.855 174.900 0.034 0.000 1.200 251 G CA 1.368 46.508 45.100 0.066 0.000 0.782 251 G HN 0.343 nan 8.290 nan 0.000 0.554 252 V N 1.156 121.076 119.914 0.010 0.000 2.548 252 V HA 0.115 4.237 4.120 0.004 0.000 0.249 252 V C 3.159 179.250 176.094 -0.004 0.000 1.055 252 V CA 2.116 64.406 62.300 -0.016 0.000 1.065 252 V CB -0.418 31.382 31.823 -0.038 0.000 0.681 252 V HN 0.445 nan 8.190 nan 0.000 0.462 253 A N -0.833 121.996 122.820 0.016 0.000 1.933 253 A HA -0.183 4.139 4.320 0.004 0.000 0.218 253 A C 2.304 179.911 177.584 0.038 0.000 1.175 253 A CA 2.454 54.508 52.037 0.028 0.000 0.628 253 A CB -0.888 18.146 19.000 0.056 0.000 0.814 253 A HN 0.535 nan 8.150 nan 0.000 0.444 254 T N 0.100 114.684 114.554 0.049 0.000 2.942 254 T HA -0.092 4.261 4.350 0.004 0.000 0.265 254 T C 2.351 177.063 174.700 0.021 0.000 1.062 254 T CA 1.594 63.718 62.100 0.040 0.000 1.139 254 T CB -0.291 68.605 68.868 0.047 0.000 0.883 254 T HN 0.786 nan 8.240 nan 0.000 0.468 255 S N 2.113 117.820 115.700 0.012 0.000 2.368 255 S HA 0.015 4.487 4.470 0.004 0.000 0.224 255 S C 2.460 177.060 174.600 -0.000 0.000 1.029 255 S CA 0.924 59.125 58.200 0.001 0.000 0.988 255 S CB -0.654 62.538 63.200 -0.013 0.000 0.838 255 S HN 0.452 nan 8.310 nan 0.000 0.462 256 A N 1.996 124.814 122.820 -0.003 0.000 1.902 256 A HA 0.091 4.413 4.320 0.004 0.000 0.217 256 A C 2.272 179.860 177.584 0.008 0.000 1.181 256 A CA 1.511 53.546 52.037 -0.004 0.000 0.623 256 A CB -0.884 18.112 19.000 -0.008 0.000 0.818 256 A HN 0.613 nan 8.150 nan 0.000 0.443 257 I N -1.245 119.334 120.570 0.016 0.000 2.315 257 I HA -0.223 3.949 4.170 0.004 0.000 0.248 257 I C 2.716 178.844 176.117 0.018 0.000 1.117 257 I CA 1.468 62.781 61.300 0.022 0.000 1.404 257 I CB -0.319 37.697 38.000 0.027 0.000 1.071 257 I HN 0.376 nan 8.210 nan 0.000 0.419 258 R N 1.357 121.866 120.500 0.015 0.000 2.075 258 R HA -0.137 4.206 4.340 0.004 0.000 0.232 258 R C 2.330 178.639 176.300 0.016 0.000 1.126 258 R CA 1.416 57.525 56.100 0.015 0.000 0.963 258 R CB -0.124 30.184 30.300 0.013 0.000 0.858 258 R HN 0.278 nan 8.270 nan 0.000 0.435 259 I N 0.637 121.215 120.570 0.014 0.000 2.142 259 I HA -0.256 3.916 4.170 0.004 0.000 0.240 259 I C 2.589 178.716 176.117 0.015 0.000 1.078 259 I CA 1.337 62.646 61.300 0.015 0.000 1.343 259 I CB -0.456 37.551 38.000 0.013 0.000 1.046 259 I HN 0.276 nan 8.210 nan 0.000 0.405 260 A N 0.736 123.565 122.820 0.014 0.000 1.917 260 A HA -0.266 4.056 4.320 0.004 0.000 0.219 260 A C 2.314 179.905 177.584 0.011 0.000 1.182 260 A CA 1.884 53.929 52.037 0.013 0.000 0.633 260 A CB -0.541 18.468 19.000 0.015 0.000 0.819 260 A HN 0.351 nan 8.150 nan 0.000 0.448 261 K N -0.663 119.745 120.400 0.014 0.000 2.148 261 K HA -0.007 4.315 4.320 0.004 0.000 0.204 261 K C 2.242 178.851 176.600 0.016 0.000 1.050 261 K CA 0.953 57.248 56.287 0.013 0.000 0.942 261 K CB -0.253 32.255 32.500 0.014 0.000 0.724 261 K HN 0.468 nan 8.250 nan 0.000 0.446 262 A N 0.830 123.662 122.820 0.020 0.000 1.968 262 A HA -0.076 4.246 4.320 0.004 0.000 0.217 262 A C 2.278 179.879 177.584 0.028 0.000 1.169 262 A CA 1.026 53.080 52.037 0.028 0.000 0.638 262 A CB -0.380 18.638 19.000 0.029 0.000 0.812 262 A HN 0.035 nan 8.150 nan 0.000 0.446 263 V N 0.052 119.977 119.914 0.018 0.000 2.229 263 V HA -0.311 3.811 4.120 0.004 0.000 0.243 263 V C 2.629 178.727 176.094 0.008 0.000 1.042 263 V CA 2.317 64.623 62.300 0.011 0.000 1.000 263 V CB -0.762 31.064 31.823 0.006 0.000 0.637 263 V HN 0.577 nan 8.190 nan 0.000 0.446 264 M N -0.001 119.599 119.600 0.001 0.000 2.202 264 M HA -0.164 4.319 4.480 0.004 0.000 0.262 264 M C 1.974 178.276 176.300 0.003 0.000 1.063 264 M CA 2.095 57.392 55.300 -0.006 0.000 1.097 264 M CB -0.471 32.120 32.600 -0.015 0.000 1.382 264 M HN 0.417 nan 8.290 nan 0.000 0.413 265 A N -1.047 121.781 122.820 0.014 0.000 2.275 265 A HA 0.024 4.346 4.320 0.004 0.000 0.212 265 A C 0.523 178.131 177.584 0.040 0.000 1.201 265 A CA 0.246 52.295 52.037 0.019 0.000 0.843 265 A CB -0.147 18.864 19.000 0.019 0.000 0.873 265 A HN 0.512 nan 8.150 nan 0.000 0.492 266 D N -1.536 118.898 120.400 0.057 0.000 2.697 266 D HA -0.208 4.435 4.640 0.004 0.000 0.235 266 D C 0.925 177.342 176.300 0.194 0.000 1.167 266 D CA 0.835 54.904 54.000 0.115 0.000 0.656 266 D CB -1.215 39.650 40.800 0.107 0.000 1.025 266 D HN 0.489 nan 8.370 nan 0.000 0.419 267 A N 1.051 123.957 122.820 0.143 0.000 2.014 267 A HA -0.048 4.275 4.320 0.004 0.000 0.218 267 A C 1.123 178.852 177.584 0.241 0.000 1.163 267 A CA 1.539 53.656 52.037 0.134 0.000 0.652 267 A CB -0.249 18.796 19.000 0.075 0.000 0.808 267 A HN 0.789 nan 8.150 nan 0.000 0.449 268 H N -2.066 117.007 119.070 0.006 0.000 2.826 268 H HA -0.166 4.392 4.556 0.003 0.000 0.306 268 H C 0.397 175.731 175.328 0.009 0.000 1.235 268 H CA -0.050 56.002 56.048 0.006 0.000 1.150 268 H CB -1.815 27.949 29.762 0.003 0.000 1.409 268 H HN 0.715 nan 8.280 nan 0.000 0.420 269 A N 1.370 124.249 122.820 0.100 0.000 2.310 269 A HA 0.322 4.644 4.320 0.004 0.000 0.299 269 A C 0.549 178.163 177.584 0.049 0.000 1.147 269 A CA -0.505 51.572 52.037 0.067 0.000 0.818 269 A CB 0.784 19.815 19.000 0.052 0.000 1.096 269 A HN 0.452 nan 8.150 nan 0.000 0.495 270 E N 2.322 122.553 120.200 0.050 0.000 2.129 270 E HA 0.433 4.785 4.350 0.004 0.000 0.283 270 E C -1.338 175.294 176.600 0.053 0.000 1.080 270 E CA 0.045 56.472 56.400 0.045 0.000 0.867 270 E CB 0.194 29.929 29.700 0.058 0.000 1.056 270 E HN 0.571 nan 8.360 nan 0.000 0.404 271 L N 4.207 125.451 121.223 0.036 0.000 2.401 271 L HA 0.394 4.736 4.340 0.004 0.000 0.266 271 L C -0.482 176.400 176.870 0.020 0.000 0.991 271 L CA -1.147 53.719 54.840 0.043 0.000 0.818 271 L CB 2.094 44.173 42.059 0.033 0.000 1.321 271 L HN 0.308 nan 8.230 nan 0.000 0.413 272 V N 4.912 124.848 119.914 0.037 0.000 2.408 272 V HA 0.542 4.665 4.120 0.004 0.000 0.267 272 V C -0.221 175.881 176.094 0.012 0.000 1.047 272 V CA -0.027 62.267 62.300 -0.010 0.000 0.937 272 V CB 1.185 33.011 31.823 0.004 0.000 0.999 272 V HN 0.519 nan 8.190 nan 0.000 0.472 273 V N 3.363 123.290 119.914 0.021 0.000 3.160 273 V HA 0.677 4.799 4.120 0.004 0.000 0.310 273 V C -0.117 176.022 176.094 0.075 0.000 1.181 273 V CA -0.638 61.687 62.300 0.041 0.000 1.047 273 V CB 1.731 33.582 31.823 0.047 0.000 1.068 273 V HN 0.736 nan 8.190 nan 0.000 0.441 274 S N 2.220 117.981 115.700 0.102 0.000 2.405 274 S HA 0.486 4.958 4.470 0.004 0.000 0.291 274 S C -0.177 174.592 174.600 0.280 0.000 1.137 274 S CA -0.153 58.152 58.200 0.175 0.000 1.061 274 S CB -1.370 61.926 63.200 0.160 0.000 1.001 274 S HN 1.126 nan 8.310 nan 0.000 0.507 275 N N 2.665 121.476 118.700 0.185 0.000 2.405 275 N HA 0.437 5.179 4.740 0.004 0.000 0.285 275 N C -0.926 174.398 175.510 -0.310 0.000 1.262 275 N CA -1.222 51.851 53.050 0.038 0.000 0.773 275 N CB 1.012 39.509 38.487 0.016 0.000 1.490 275 N HN 0.371 nan 8.380 nan 0.000 0.486 276 R N 1.270 121.349 120.500 -0.700 0.000 2.287 276 R HA 0.272 4.615 4.340 0.004 0.000 0.327 276 R C -0.551 175.552 176.300 -0.329 0.000 1.109 276 R CA -0.556 55.133 56.100 -0.686 0.000 1.013 276 R CB 0.251 29.982 30.300 -0.948 0.000 1.126 276 R HN 0.584 nan 8.270 nan 0.000 0.503 277 R N 1.888 122.242 120.500 -0.243 0.000 2.582 277 R HA 0.038 4.381 4.340 0.004 0.000 0.271 277 R C 0.466 176.664 176.300 -0.170 0.000 1.078 277 R CA -0.654 55.327 56.100 -0.199 0.000 1.127 277 R CB 0.659 30.811 30.300 -0.246 0.000 1.038 277 R HN 0.540 nan 8.270 nan 0.000 0.500 278 D N 1.578 121.895 120.400 -0.138 0.000 2.084 278 D HA -0.170 4.473 4.640 0.004 0.000 0.196 278 D C 1.279 177.517 176.300 -0.103 0.000 0.985 278 D CA 1.539 55.475 54.000 -0.106 0.000 0.826 278 D CB -0.243 40.507 40.800 -0.084 0.000 0.978 278 D HN 0.635 nan 8.370 nan 0.000 0.456 279 D N -0.031 120.299 120.400 -0.117 0.000 2.311 279 D HA -0.179 4.463 4.640 0.004 0.000 0.212 279 D C 1.655 177.893 176.300 -0.103 0.000 0.972 279 D CA 0.860 54.796 54.000 -0.106 0.000 0.887 279 D CB -0.241 40.485 40.800 -0.125 0.000 0.915 279 D HN 0.219 nan 8.370 nan 0.000 0.497 280 M N -1.043 118.485 119.600 -0.119 0.000 2.615 280 M HA 0.227 4.709 4.480 0.004 0.000 0.262 280 M C 1.797 178.052 176.300 -0.076 0.000 1.198 280 M CA 1.018 56.262 55.300 -0.094 0.000 1.165 280 M CB -0.522 32.014 32.600 -0.107 0.000 1.310 280 M HN 0.277 nan 8.290 nan 0.000 0.494 281 G N 2.392 111.135 108.800 -0.095 0.000 2.187 281 G HA2 -0.262 3.700 3.960 0.004 0.000 0.261 281 G HA3 -0.262 3.700 3.960 0.004 0.000 0.261 281 G C 0.002 174.854 174.900 -0.081 0.000 1.000 281 G CA 1.050 46.101 45.100 -0.082 0.000 0.718 281 G HN 0.443 nan 8.290 nan 0.000 0.519 282 M N -1.501 118.039 119.600 -0.100 0.000 2.373 282 M HA 0.612 5.095 4.480 0.004 0.000 0.290 282 M C -0.798 175.465 176.300 -0.061 0.000 1.143 282 M CA -1.665 53.593 55.300 -0.070 0.000 0.949 282 M CB 0.773 33.370 32.600 -0.005 0.000 1.756 282 M HN 0.123 nan 8.290 nan 0.000 0.494 283 Y N 4.707 124.953 120.300 -0.089 0.000 2.717 283 Y HA 0.398 4.950 4.550 0.003 0.000 0.330 283 Y C -0.058 175.847 175.900 0.009 0.000 1.217 283 Y CA 0.741 58.818 58.100 -0.038 0.000 1.506 283 Y CB 0.247 38.679 38.460 -0.047 0.000 1.268 283 Y HN 0.657 nan 8.280 nan 0.000 0.561 284 L N -0.735 120.587 121.223 0.165 0.000 2.775 284 L HA 0.612 4.955 4.340 0.004 0.000 0.263 284 L C -0.837 176.119 176.870 0.143 0.000 1.017 284 L CA -1.272 53.660 54.840 0.153 0.000 0.891 284 L CB 1.504 43.643 42.059 0.133 0.000 1.482 284 L HN 0.193 nan 8.230 nan 0.000 0.410 285 S N 0.698 116.479 115.700 0.135 0.000 2.489 285 S HA 0.738 5.211 4.470 0.004 0.000 0.277 285 S C -1.321 173.352 174.600 0.122 0.000 1.230 285 S CA -0.073 58.189 58.200 0.102 0.000 1.053 285 S CB 0.061 63.296 63.200 0.058 0.000 0.955 285 S HN 0.672 nan 8.310 nan 0.000 0.488 286 Y N 3.824 124.081 120.300 -0.072 0.000 2.521 286 Y HA 0.346 4.899 4.550 0.004 0.000 0.328 286 Y C -2.761 173.033 175.900 -0.177 0.000 1.151 286 Y CA -1.891 56.126 58.100 -0.139 0.000 1.054 286 Y CB 1.611 40.011 38.460 -0.099 0.000 1.338 286 Y HN 0.413 nan 8.280 nan 0.000 0.453 287 P HA 0.335 nan 4.420 nan 0.000 0.265 287 P C -1.202 176.076 177.300 -0.037 0.000 1.193 287 P CA 0.449 63.381 63.100 -0.281 0.000 0.765 287 P CB 0.994 32.314 31.700 -0.633 0.000 0.823 288 A N 3.647 126.459 122.820 -0.014 0.000 2.532 288 A HA 0.701 5.023 4.320 0.004 0.000 0.290 288 A C -0.966 176.618 177.584 -0.000 0.000 1.143 288 A CA -0.694 51.350 52.037 0.011 0.000 0.728 288 A CB 1.227 20.239 19.000 0.020 0.000 1.317 288 A HN 0.356 nan 8.150 nan 0.000 0.414 289 I N 2.150 122.714 120.570 -0.010 0.000 2.312 289 I HA 0.317 4.489 4.170 0.004 0.000 0.290 289 I C -0.644 175.446 176.117 -0.046 0.000 1.008 289 I CA -0.305 60.983 61.300 -0.019 0.000 1.226 289 I CB 0.697 38.683 38.000 -0.024 0.000 1.371 289 I HN 0.314 nan 8.210 nan 0.000 0.468 290 I N 5.245 125.799 120.570 -0.027 0.000 2.392 290 I HA 0.704 4.876 4.170 0.004 0.000 0.295 290 I C 0.697 176.784 176.117 -0.049 0.000 0.985 290 I CA -0.122 61.161 61.300 -0.028 0.000 1.221 290 I CB 1.317 39.321 38.000 0.006 0.000 1.366 290 I HN 0.660 nan 8.210 nan 0.000 0.467 291 G N 4.703 113.462 108.800 -0.070 0.000 2.870 291 G HA2 0.361 4.323 3.960 0.004 0.000 0.299 291 G HA3 0.361 4.323 3.960 0.004 0.000 0.299 291 G C 0.386 175.276 174.900 -0.018 0.000 1.324 291 G CA -0.585 44.480 45.100 -0.058 0.000 0.808 291 G HN 0.510 nan 8.290 nan 0.000 0.535 292 R N -0.661 119.841 120.500 0.004 0.000 2.152 292 R HA -0.033 4.310 4.340 0.004 0.000 0.232 292 R C 0.482 176.775 176.300 -0.010 0.000 1.117 292 R CA 1.570 57.670 56.100 -0.001 0.000 0.981 292 R CB 0.064 30.370 30.300 0.010 0.000 0.870 292 R HN 0.380 nan 8.270 nan 0.000 0.451 293 D N -0.291 120.112 120.400 0.005 0.000 2.395 293 D HA 0.176 4.819 4.640 0.004 0.000 0.226 293 D C 0.684 177.062 176.300 0.129 0.000 1.146 293 D CA 0.822 54.854 54.000 0.053 0.000 0.830 293 D CB 0.801 41.644 40.800 0.071 0.000 0.958 293 D HN 0.460 nan 8.370 nan 0.000 0.501 294 G N 0.348 109.184 108.800 0.060 0.000 2.488 294 G HA2 -0.286 3.676 3.960 0.004 0.000 0.237 294 G HA3 -0.286 3.676 3.960 0.004 0.000 0.237 294 G C -0.138 174.807 174.900 0.075 0.000 1.209 294 G CA -0.312 44.837 45.100 0.082 0.000 0.929 294 G HN 0.142 nan 8.290 nan 0.000 0.578 295 V N 2.192 122.177 119.914 0.118 0.000 2.485 295 V HA 0.329 4.452 4.120 0.004 0.000 0.287 295 V C 1.680 177.761 176.094 -0.021 0.000 1.022 295 V CA 0.862 63.190 62.300 0.046 0.000 1.067 295 V CB 0.852 32.711 31.823 0.061 0.000 0.967 295 V HN 0.617 nan 8.190 nan 0.000 0.479 296 L N 3.815 124.984 121.223 -0.090 0.000 2.556 296 L HA 0.577 4.919 4.340 0.004 0.000 0.226 296 L C 0.818 177.619 176.870 -0.115 0.000 1.089 296 L CA 0.669 55.418 54.840 -0.151 0.000 0.864 296 L CB 0.077 41.977 42.059 -0.264 0.000 1.067 296 L HN 0.777 nan 8.230 nan 0.000 0.477 297 A N -0.129 122.644 122.820 -0.078 0.000 2.586 297 A HA 0.586 4.908 4.320 0.004 0.000 0.291 297 A C -1.431 176.134 177.584 -0.032 0.000 1.062 297 A CA -0.666 51.339 52.037 -0.053 0.000 0.666 297 A CB 1.095 20.072 19.000 -0.039 0.000 1.281 297 A HN 0.058 nan 8.150 nan 0.000 0.421 298 E N 0.416 120.601 120.200 -0.025 0.000 2.212 298 E HA 0.603 4.955 4.350 0.004 0.000 0.270 298 E C -0.062 176.553 176.600 0.026 0.000 0.956 298 E CA -0.561 55.835 56.400 -0.006 0.000 0.825 298 E CB 1.891 31.564 29.700 -0.045 0.000 1.167 298 E HN 0.781 nan 8.360 nan 0.000 0.400 299 T N -1.486 113.117 114.554 0.081 0.000 2.923 299 T HA 0.556 4.908 4.350 0.004 0.000 0.281 299 T C 0.002 174.802 174.700 0.167 0.000 0.995 299 T CA -0.839 61.309 62.100 0.081 0.000 0.985 299 T CB 1.469 70.347 68.868 0.017 0.000 1.114 299 T HN 0.499 nan 8.240 nan 0.000 0.548 300 T N 0.042 114.673 114.554 0.127 0.000 2.890 300 T HA 0.607 4.959 4.350 0.004 0.000 0.295 300 T C -0.546 174.228 174.700 0.124 0.000 0.993 300 T CA -0.890 61.307 62.100 0.163 0.000 0.979 300 T CB 0.367 69.285 68.868 0.083 0.000 0.967 300 T HN 0.616 nan 8.240 nan 0.000 0.441 301 L N 2.494 123.820 121.223 0.173 0.000 2.343 301 L HA 0.475 4.818 4.340 0.004 0.000 0.275 301 L C -0.074 176.855 176.870 0.097 0.000 1.056 301 L CA -1.009 53.868 54.840 0.061 0.000 0.804 301 L CB 1.076 43.085 42.059 -0.083 0.000 1.203 301 L HN 0.689 nan 8.230 nan 0.000 0.440 302 D N 4.369 124.815 120.400 0.076 0.000 2.631 302 D HA 0.252 4.894 4.640 0.004 0.000 0.227 302 D C 0.142 176.494 176.300 0.086 0.000 1.146 302 D CA 0.034 54.080 54.000 0.076 0.000 1.009 302 D CB 0.418 41.255 40.800 0.062 0.000 1.057 302 D HN 0.260 nan 8.370 nan 0.000 0.509 303 L N 1.008 122.294 121.223 0.104 0.000 2.452 303 L HA 0.114 4.456 4.340 0.004 0.000 0.267 303 L C 1.638 178.570 176.870 0.103 0.000 1.188 303 L CA -0.191 54.722 54.840 0.122 0.000 0.821 303 L CB 0.583 42.738 42.059 0.159 0.000 1.102 303 L HN 0.217 nan 8.230 nan 0.000 0.470 304 T N -2.331 112.288 114.554 0.108 0.000 2.828 304 T HA 0.091 4.444 4.350 0.004 0.000 0.290 304 T C 1.208 175.948 174.700 0.067 0.000 1.019 304 T CA -0.394 61.756 62.100 0.083 0.000 1.031 304 T CB 1.114 70.034 68.868 0.086 0.000 1.001 304 T HN 0.669 nan 8.240 nan 0.000 0.531 305 T N 1.595 116.177 114.554 0.047 0.000 2.624 305 T HA -0.172 4.180 4.350 0.004 0.000 0.268 305 T C 1.376 176.085 174.700 0.016 0.000 1.041 305 T CA 2.169 64.287 62.100 0.030 0.000 1.159 305 T CB -0.786 68.096 68.868 0.023 0.000 0.863 305 T HN 0.780 nan 8.240 nan 0.000 0.434 306 D N 1.015 121.422 120.400 0.011 0.000 2.104 306 D HA -0.082 4.560 4.640 0.004 0.000 0.194 306 D C 2.211 178.466 176.300 -0.074 0.000 0.994 306 D CA 1.105 55.092 54.000 -0.022 0.000 0.830 306 D CB -0.327 40.470 40.800 -0.004 0.000 0.959 306 D HN 0.501 nan 8.370 nan 0.000 0.452 307 E N 0.251 120.444 120.200 -0.013 0.000 2.085 307 E HA -0.234 4.118 4.350 0.004 0.000 0.194 307 E C 2.191 178.806 176.600 0.026 0.000 0.994 307 E CA 1.046 57.451 56.400 0.008 0.000 0.801 307 E CB -0.063 29.761 29.700 0.206 0.000 0.743 307 E HN 0.390 nan 8.360 nan 0.000 0.453 308 Q N -0.077 119.759 119.800 0.061 0.000 2.061 308 Q HA -0.235 4.108 4.340 0.004 0.000 0.204 308 Q C 2.498 178.505 176.000 0.013 0.000 0.984 308 Q CA 2.052 57.896 55.803 0.069 0.000 0.846 308 Q CB -0.360 28.411 28.738 0.054 0.000 0.902 308 Q HN 0.414 nan 8.270 nan 0.000 0.421 309 E N 2.272 122.453 120.200 -0.032 0.000 2.049 309 E HA -0.258 4.094 4.350 0.004 0.000 0.198 309 E C 1.720 178.257 176.600 -0.106 0.000 1.007 309 E CA 1.800 58.164 56.400 -0.060 0.000 0.809 309 E CB -0.731 28.933 29.700 -0.059 0.000 0.749 309 E HN 0.422 nan 8.360 nan 0.000 0.450 310 K N -0.516 119.746 120.400 -0.230 0.000 2.152 310 K HA -0.054 4.269 4.320 0.004 0.000 0.206 310 K C 2.296 178.815 176.600 -0.135 0.000 1.048 310 K CA 1.300 57.376 56.287 -0.352 0.000 0.933 310 K CB -0.249 31.654 32.500 -0.994 0.000 0.721 310 K HN 0.307 nan 8.250 nan 0.000 0.447 311 L N 1.442 122.680 121.223 0.025 0.000 2.056 311 L HA -0.098 4.244 4.340 0.004 0.000 0.207 311 L C 1.952 178.894 176.870 0.119 0.000 1.078 311 L CA 1.376 56.375 54.840 0.264 0.000 0.749 311 L CB -0.236 42.023 42.059 0.335 0.000 0.901 311 L HN 0.085 nan 8.230 nan 0.000 0.433 312 L N -0.978 120.266 121.223 0.035 0.000 2.093 312 L HA -0.208 4.134 4.340 0.004 0.000 0.208 312 L C 2.628 179.451 176.870 -0.077 0.000 1.085 312 L CA 1.428 56.260 54.840 -0.015 0.000 0.755 312 L CB -0.650 41.391 42.059 -0.030 0.000 0.904 312 L HN 0.449 nan 8.230 nan 0.000 0.435 313 Q N -0.021 119.712 119.800 -0.111 0.000 2.061 313 Q HA -0.217 4.125 4.340 0.004 0.000 0.204 313 Q C 2.305 178.084 176.000 -0.369 0.000 0.984 313 Q CA 2.168 57.810 55.803 -0.268 0.000 0.846 313 Q CB 0.055 28.687 28.738 -0.176 0.000 0.902 313 Q HN 0.447 nan 8.270 nan 0.000 0.421 314 S N 0.450 116.131 115.700 -0.032 0.000 2.356 314 S HA -0.174 4.298 4.470 0.004 0.000 0.223 314 S C 1.799 176.459 174.600 0.101 0.000 1.032 314 S CA 1.245 59.542 58.200 0.162 0.000 1.005 314 S CB -0.351 63.012 63.200 0.272 0.000 0.867 314 S HN 0.374 nan 8.310 nan 0.000 0.449 315 R N 1.037 121.565 120.500 0.047 0.000 2.091 315 R HA -0.158 4.184 4.340 0.004 0.000 0.238 315 R C 1.395 177.706 176.300 0.020 0.000 1.136 315 R CA 1.817 57.944 56.100 0.045 0.000 0.959 315 R CB -0.391 29.919 30.300 0.016 0.000 0.856 315 R HN 0.335 nan 8.270 nan 0.000 0.437 316 D N -0.516 119.832 120.400 -0.087 0.000 2.097 316 D HA -0.172 4.471 4.640 0.004 0.000 0.197 316 D C 1.808 178.103 176.300 -0.009 0.000 0.984 316 D CA 1.283 55.224 54.000 -0.099 0.000 0.826 316 D CB -0.466 40.201 40.800 -0.221 0.000 0.973 316 D HN 0.277 nan 8.370 nan 0.000 0.460 317 Y N 1.035 121.386 120.300 0.085 0.000 2.181 317 Y HA -0.065 4.487 4.550 0.004 0.000 0.288 317 Y C 2.489 178.473 175.900 0.140 0.000 1.146 317 Y CA 0.194 58.346 58.100 0.088 0.000 1.164 317 Y CB -0.813 37.700 38.460 0.089 0.000 0.982 317 Y HN -0.003 nan 8.280 nan 0.000 0.515 318 I N -0.621 120.136 120.570 0.312 0.000 2.202 318 I HA -0.289 3.884 4.170 0.004 0.000 0.242 318 I C 2.535 178.814 176.117 0.270 0.000 1.091 318 I CA 1.468 62.940 61.300 0.286 0.000 1.368 318 I CB -0.429 37.710 38.000 0.231 0.000 1.058 318 I HN 0.135 nan 8.210 nan 0.000 0.410 319 Q N 1.293 121.215 119.800 0.203 0.000 2.014 319 Q HA -0.295 4.048 4.340 0.004 0.000 0.207 319 Q C 2.345 178.493 176.000 0.247 0.000 0.993 319 Q CA 3.261 59.192 55.803 0.214 0.000 0.850 319 Q CB -0.816 27.997 28.738 0.124 0.000 0.916 319 Q HN 0.542 nan 8.270 nan 0.000 0.417 320 Q N -0.438 119.471 119.800 0.181 0.000 2.030 320 Q HA -0.216 4.126 4.340 0.004 0.000 0.204 320 Q C 2.301 178.393 176.000 0.153 0.000 0.986 320 Q CA 3.148 59.038 55.803 0.145 0.000 0.843 320 Q CB -1.543 27.272 28.738 0.127 0.000 0.904 320 Q HN 0.693 nan 8.270 nan 0.000 0.420 321 R N -0.535 120.082 120.500 0.196 0.000 2.152 321 R HA 0.067 4.409 4.340 0.004 0.000 0.232 321 R C 2.088 178.520 176.300 0.220 0.000 1.117 321 R CA 1.683 57.898 56.100 0.192 0.000 0.981 321 R CB -1.289 29.165 30.300 0.256 0.000 0.870 321 R HN 0.803 nan 8.270 nan 0.000 0.451 322 F N 2.201 122.229 119.950 0.131 0.000 2.084 322 F HA -0.090 4.440 4.527 0.004 0.000 0.296 322 F C 1.504 177.356 175.800 0.085 0.000 1.111 322 F CA 1.737 59.804 58.000 0.112 0.000 1.224 322 F CB -0.080 38.990 39.000 0.117 0.000 0.991 322 F HN 0.255 nan 8.300 nan 0.000 0.471 323 D N 0.301 120.633 120.400 -0.113 0.000 2.123 323 D HA -0.212 4.430 4.640 0.004 0.000 0.196 323 D C 2.198 178.401 176.300 -0.162 0.000 0.992 323 D CA 1.353 55.236 54.000 -0.196 0.000 0.833 323 D CB -0.624 40.165 40.800 -0.018 0.000 0.954 323 D HN 0.425 nan 8.370 nan 0.000 0.455 324 E N 0.386 120.548 120.200 -0.065 0.000 2.118 324 E HA -0.181 4.171 4.350 0.004 0.000 0.195 324 E C 2.033 178.596 176.600 -0.062 0.000 0.992 324 E CA 0.588 56.965 56.400 -0.038 0.000 0.804 324 E CB -0.085 29.622 29.700 0.011 0.000 0.741 324 E HN 0.228 nan 8.360 nan 0.000 0.458 325 I N -0.539 119.975 120.570 -0.094 0.000 3.035 325 I HA 0.097 4.269 4.170 0.004 0.000 0.271 325 I C 0.841 176.863 176.117 -0.158 0.000 1.190 325 I CA 0.936 62.183 61.300 -0.089 0.000 1.472 325 I CB 0.806 38.791 38.000 -0.024 0.000 1.116 325 I HN 0.080 nan 8.210 nan 0.000 0.443 326 V N 0.000 119.738 119.914 -0.293 0.000 2.409 326 V HA 0.000 4.122 4.120 0.004 0.000 0.244 326 V CA 0.000 62.163 62.300 -0.227 0.000 1.235 326 V CB 0.000 nan 31.823 nan 0.000 1.184 326 V HN 0.000 nan 8.190 nan 0.000 0.556