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_C DATA FIRST_RESID 21 DATA SEQUENCE ARKIGIIGLG NVGAAVAHGL IAQGVADDYV FIDANEAKVK ADQIDFQDAM DATA SEQUENCE ANLEAHGNIV INDWAALADA DVVISTLGXX XXXXXXXXGD RFAELKFTSS DATA SEQUENCE MVQSVGTNLK ESGFHGVLVV ISNPVDVITA LFQHVTGFPA HKVIGTGTLL DATA SEQUENCE DTARMQRAVG EAFDLDPRSV SGYNLGEHGN SQFVAWSTVR VMGQPIVTLA DATA SEQUENCE DAXXIDLAAI EEEARKGGFT VLNGKGYTSY GVATSAIRIA KAVMADAHAE DATA SEQUENCE LVVSNRRDDM GMYLSYPAII GRDGVLAETT LDLTTDEQEK LLQSRDYIQQ DATA SEQUENCE RFDEIVDTL 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 0.000 177.550 177.584 -0.057 0.000 1.274 21 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 21 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 22 R N 0.488 120.940 120.500 -0.081 0.000 2.294 22 R HA 0.576 4.921 4.340 0.009 0.000 0.319 22 R C -0.445 175.752 176.300 -0.171 0.000 0.984 22 R CA -0.427 55.608 56.100 -0.108 0.000 0.861 22 R CB 1.599 31.834 30.300 -0.108 0.000 1.104 22 R HN 0.628 nan 8.270 nan 0.000 0.451 23 K N 4.288 124.596 120.400 -0.154 0.000 2.426 23 K HA 0.432 4.758 4.320 0.009 0.000 0.254 23 K C -1.257 175.245 176.600 -0.163 0.000 0.936 23 K CA -0.486 55.688 56.287 -0.189 0.000 0.801 23 K CB 1.184 33.616 32.500 -0.112 0.000 1.139 23 K HN 0.490 nan 8.250 nan 0.000 0.424 24 I N 2.599 123.034 120.570 -0.226 0.000 2.545 24 I HA 0.403 4.578 4.170 0.009 0.000 0.292 24 I C 0.036 176.126 176.117 -0.046 0.000 1.040 24 I CA -0.988 60.244 61.300 -0.114 0.000 1.068 24 I CB 2.312 40.261 38.000 -0.085 0.000 1.251 24 I HN 0.780 nan 8.210 nan 0.000 0.424 25 G N 6.455 115.223 108.800 -0.054 0.000 2.415 25 G HA2 0.782 4.747 3.960 0.009 0.000 0.327 25 G HA3 0.782 4.747 3.960 0.009 0.000 0.327 25 G C -0.946 173.932 174.900 -0.036 0.000 1.182 25 G CA -0.399 44.667 45.100 -0.056 0.000 0.924 25 G HN 0.461 nan 8.290 nan 0.000 0.470 26 I N 2.203 122.789 120.570 0.027 0.000 2.418 26 I HA 0.329 4.505 4.170 0.009 0.000 0.287 26 I C -0.531 175.541 176.117 -0.076 0.000 1.008 26 I CA -0.580 60.703 61.300 -0.028 0.000 1.104 26 I CB 2.176 40.152 38.000 -0.040 0.000 1.264 26 I HN 0.226 nan 8.210 nan 0.000 0.438 27 I N 5.846 126.356 120.570 -0.100 0.000 2.307 27 I HA 0.537 4.712 4.170 0.009 0.000 0.289 27 I C 0.468 176.551 176.117 -0.057 0.000 1.021 27 I CA -0.308 60.938 61.300 -0.090 0.000 1.224 27 I CB 1.293 39.263 38.000 -0.050 0.000 1.376 27 I HN 0.846 nan 8.210 nan 0.000 0.470 28 G N 6.747 115.508 108.800 -0.065 0.000 2.826 28 G HA2 -0.120 3.846 3.960 0.009 0.000 0.623 28 G HA3 -0.120 3.846 3.960 0.009 0.000 0.623 28 G C -0.654 174.181 174.900 -0.108 0.000 1.127 28 G CA -0.972 44.093 45.100 -0.058 0.000 1.165 28 G HN 0.415 nan 8.290 nan 0.000 0.504 29 L N 2.741 123.886 121.223 -0.131 0.000 2.719 29 L HA 0.397 4.743 4.340 0.009 0.000 0.236 29 L C 1.442 178.225 176.870 -0.144 0.000 1.285 29 L CA 1.224 55.952 54.840 -0.188 0.000 1.222 29 L CB -0.408 41.513 42.059 -0.230 0.000 1.493 29 L HN 0.687 nan 8.230 nan 0.000 0.415 30 G N 0.070 108.791 108.800 -0.130 0.000 2.773 30 G HA2 0.120 4.086 3.960 0.009 0.000 0.186 30 G HA3 0.120 4.086 3.960 0.009 0.000 0.186 30 G C 0.988 175.786 174.900 -0.170 0.000 1.411 30 G CA -0.276 44.739 45.100 -0.141 0.000 1.054 30 G HN 0.279 nan 8.290 nan 0.000 0.579 31 N N -0.705 117.851 118.700 -0.239 0.000 2.043 31 N HA -0.146 4.599 4.740 0.009 0.000 0.193 31 N C 2.344 177.762 175.510 -0.153 0.000 1.037 31 N CA 1.358 54.225 53.050 -0.306 0.000 0.851 31 N CB -0.584 37.508 38.487 -0.658 0.000 1.027 31 N HN 0.144 nan 8.380 nan 0.000 0.422 32 V N 0.687 120.536 119.914 -0.108 0.000 2.379 32 V HA -0.080 4.045 4.120 0.009 0.000 0.245 32 V C 2.446 178.502 176.094 -0.063 0.000 1.044 32 V CA 1.917 64.181 62.300 -0.060 0.000 1.036 32 V CB -1.188 30.614 31.823 -0.035 0.000 0.664 32 V HN 0.343 nan 8.190 nan 0.000 0.453 33 G N -0.246 108.499 108.800 -0.091 0.000 2.418 33 G HA2 -0.206 3.760 3.960 0.009 0.000 0.217 33 G HA3 -0.206 3.760 3.960 0.009 0.000 0.217 33 G C 1.730 176.542 174.900 -0.147 0.000 1.158 33 G CA 1.067 46.093 45.100 -0.123 0.000 0.771 33 G HN 0.600 nan 8.290 nan 0.000 0.545 34 A N 0.935 123.684 122.820 -0.118 0.000 1.968 34 A HA 0.400 4.725 4.320 0.009 0.000 0.217 34 A C 2.759 180.393 177.584 0.084 0.000 1.169 34 A CA 1.930 53.937 52.037 -0.050 0.000 0.638 34 A CB -0.582 18.382 19.000 -0.060 0.000 0.812 34 A HN 0.702 nan 8.150 nan 0.000 0.446 35 A N -0.515 122.347 122.820 0.069 0.000 1.930 35 A HA 0.045 4.371 4.320 0.009 0.000 0.217 35 A C 2.189 179.851 177.584 0.129 0.000 1.175 35 A CA 1.637 53.766 52.037 0.152 0.000 0.627 35 A CB -0.783 18.263 19.000 0.076 0.000 0.815 35 A HN 0.334 nan 8.150 nan 0.000 0.443 36 V N -0.130 119.813 119.914 0.049 0.000 2.343 36 V HA -0.239 3.887 4.120 0.009 0.000 0.247 36 V C 3.061 179.172 176.094 0.028 0.000 1.051 36 V CA 1.908 64.226 62.300 0.031 0.000 1.036 36 V CB -1.191 30.628 31.823 -0.007 0.000 0.654 36 V HN 0.610 nan 8.190 nan 0.000 0.451 37 A N -1.017 121.787 122.820 -0.025 0.000 1.877 37 A HA -0.303 4.022 4.320 0.009 0.000 0.216 37 A C 2.202 179.744 177.584 -0.070 0.000 1.186 37 A CA 2.192 54.147 52.037 -0.137 0.000 0.620 37 A CB -0.981 17.811 19.000 -0.347 0.000 0.822 37 A HN 0.735 nan 8.150 nan 0.000 0.443 38 H N -0.974 118.149 119.070 0.089 0.000 2.389 38 H HA -0.082 4.482 4.556 0.015 0.000 0.299 38 H C 2.272 177.651 175.328 0.086 0.000 1.081 38 H CA 0.819 56.991 56.048 0.206 0.000 1.345 38 H CB -0.140 29.804 29.762 0.304 0.000 1.393 38 H HN 0.474 nan 8.280 nan 0.000 0.520 39 G N 0.752 109.598 108.800 0.076 0.000 2.440 39 G HA2 -0.229 3.736 3.960 0.009 0.000 0.218 39 G HA3 -0.229 3.736 3.960 0.009 0.000 0.218 39 G C 1.723 176.632 174.900 0.016 0.000 1.154 39 G CA 0.849 45.946 45.100 -0.006 0.000 0.767 39 G HN 0.305 nan 8.290 nan 0.000 0.552 40 L N -0.175 121.075 121.223 0.044 0.000 2.068 40 L HA 0.147 4.492 4.340 0.009 0.000 0.204 40 L C 2.806 179.722 176.870 0.077 0.000 1.076 40 L CA 0.468 55.364 54.840 0.092 0.000 0.753 40 L CB -0.285 41.898 42.059 0.207 0.000 0.910 40 L HN 0.144 nan 8.230 nan 0.000 0.439 41 I N 0.026 120.564 120.570 -0.052 0.000 2.315 41 I HA -0.254 3.921 4.170 0.009 0.000 0.248 41 I C 2.780 178.926 176.117 0.049 0.000 1.117 41 I CA 1.026 62.270 61.300 -0.094 0.000 1.404 41 I CB -0.408 37.374 38.000 -0.364 0.000 1.071 41 I HN 0.198 nan 8.210 nan 0.000 0.419 42 A N 0.334 123.210 122.820 0.093 0.000 1.940 42 A HA -0.250 4.075 4.320 0.009 0.000 0.219 42 A C 2.169 179.777 177.584 0.039 0.000 1.176 42 A CA 1.633 53.712 52.037 0.070 0.000 0.631 42 A CB -0.488 18.482 19.000 -0.051 0.000 0.814 42 A HN 0.532 nan 8.150 nan 0.000 0.446 43 Q N -1.856 117.962 119.800 0.031 0.000 2.408 43 Q HA 0.297 4.643 4.340 0.009 0.000 0.205 43 Q C 0.988 177.018 176.000 0.050 0.000 0.919 43 Q CA 0.304 56.126 55.803 0.032 0.000 0.932 43 Q CB 0.220 28.972 28.738 0.024 0.000 1.058 43 Q HN 0.859 nan 8.270 nan 0.000 0.517 44 G N 0.944 109.788 108.800 0.072 0.000 2.225 44 G HA2 -0.257 3.709 3.960 0.009 0.000 0.264 44 G HA3 -0.257 3.709 3.960 0.009 0.000 0.264 44 G C 0.654 175.602 174.900 0.079 0.000 1.060 44 G CA 0.304 45.456 45.100 0.086 0.000 0.833 44 G HN 0.247 nan 8.290 nan 0.000 0.498 45 V N -0.428 119.543 119.914 0.094 0.000 2.307 45 V HA 0.253 4.379 4.120 0.009 0.000 0.245 45 V C 2.040 178.136 176.094 0.003 0.000 1.045 45 V CA 2.520 64.852 62.300 0.053 0.000 1.024 45 V CB -0.559 31.301 31.823 0.062 0.000 0.651 45 V HN 1.356 nan 8.190 nan 0.000 0.449 46 A N -0.606 122.195 122.820 -0.031 0.000 2.330 46 A HA 0.457 4.783 4.320 0.009 0.000 0.329 46 A C 0.590 178.012 177.584 -0.270 0.000 1.135 46 A CA -0.405 51.473 52.037 -0.266 0.000 0.817 46 A CB 0.886 19.506 19.000 -0.634 0.000 1.269 46 A HN 0.266 nan 8.150 nan 0.000 0.469 47 D N -0.158 120.089 120.400 -0.255 0.000 2.201 47 D HA 0.034 4.679 4.640 0.009 0.000 0.209 47 D C -0.614 175.557 176.300 -0.214 0.000 0.961 47 D CA 1.097 55.011 54.000 -0.145 0.000 0.861 47 D CB 0.307 41.061 40.800 -0.078 0.000 0.997 47 D HN 0.549 nan 8.370 nan 0.000 0.486 48 D N -0.247 119.938 120.400 -0.358 0.000 2.505 48 D HA 0.287 4.932 4.640 0.009 0.000 0.249 48 D C -0.863 175.122 176.300 -0.525 0.000 1.082 48 D CA -0.377 53.439 54.000 -0.306 0.000 0.839 48 D CB 1.685 42.383 40.800 -0.170 0.000 1.317 48 D HN -0.042 nan 8.370 nan 0.000 0.497 49 Y N -0.151 120.033 120.300 -0.193 0.000 2.446 49 Y HA 0.492 5.041 4.550 -0.001 0.000 0.345 49 Y C 0.054 175.777 175.900 -0.295 0.000 0.984 49 Y CA -1.014 56.952 58.100 -0.223 0.000 1.058 49 Y CB 2.097 40.354 38.460 -0.339 0.000 1.220 49 Y HN -0.003 nan 8.280 nan 0.000 0.455 50 V N 4.454 124.353 119.914 -0.026 0.000 2.409 50 V HA 0.374 4.500 4.120 0.009 0.000 0.290 50 V C -1.095 175.069 176.094 0.116 0.000 1.017 50 V CA -0.870 61.388 62.300 -0.070 0.000 0.841 50 V CB 0.723 32.496 31.823 -0.082 0.000 1.003 50 V HN 0.442 nan 8.190 nan 0.000 0.426 51 F N 5.076 124.972 119.950 -0.089 0.000 2.415 51 F HA 0.645 5.175 4.527 0.004 0.000 0.348 51 F C 0.156 175.856 175.800 -0.166 0.000 1.119 51 F CA -1.827 56.112 58.000 -0.103 0.000 1.069 51 F CB 1.412 40.378 39.000 -0.056 0.000 1.124 51 F HN 0.237 nan 8.300 nan 0.000 0.472 52 I N 3.492 124.049 120.570 -0.021 0.000 2.436 52 I HA 0.349 4.525 4.170 0.009 0.000 0.289 52 I C -0.821 175.231 176.117 -0.109 0.000 1.010 52 I CA -0.336 60.853 61.300 -0.185 0.000 1.098 52 I CB 1.950 39.661 38.000 -0.483 0.000 1.266 52 I HN 0.478 nan 8.210 nan 0.000 0.434 53 D N 3.884 124.243 120.400 -0.067 0.000 2.837 53 D HA 0.340 4.986 4.640 0.009 0.000 0.220 53 D C 0.243 176.543 176.300 -0.001 0.000 1.236 53 D CA -0.369 53.614 54.000 -0.028 0.000 0.838 53 D CB 2.585 43.368 40.800 -0.028 0.000 1.647 53 D HN 0.543 nan 8.370 nan 0.000 0.486 54 A N 3.076 125.907 122.820 0.018 0.000 1.969 54 A HA -0.113 4.213 4.320 0.009 0.000 0.218 54 A C 1.101 178.693 177.584 0.014 0.000 1.169 54 A CA 0.859 52.915 52.037 0.031 0.000 0.635 54 A CB -0.214 18.804 19.000 0.030 0.000 0.810 54 A HN 0.464 nan 8.150 nan 0.000 0.445 55 N N 0.333 119.033 118.700 0.000 0.000 2.439 55 N HA 0.119 4.865 4.740 0.009 0.000 0.243 55 N C 0.545 176.055 175.510 -0.000 0.000 1.088 55 N CA 0.078 53.125 53.050 -0.005 0.000 0.940 55 N CB 1.039 39.516 38.487 -0.017 0.000 1.180 55 N HN 0.373 nan 8.380 nan 0.000 0.505 56 E N 3.691 123.895 120.200 0.006 0.000 2.110 56 E HA -0.105 4.250 4.350 0.009 0.000 0.193 56 E C 1.529 178.133 176.600 0.007 0.000 0.988 56 E CA 1.558 57.964 56.400 0.010 0.000 0.804 56 E CB 0.002 29.709 29.700 0.012 0.000 0.745 56 E HN 0.678 nan 8.360 nan 0.000 0.458 57 A N 0.722 123.542 122.820 0.000 0.000 1.858 57 A HA -0.211 4.115 4.320 0.009 0.000 0.216 57 A C 2.125 179.705 177.584 -0.007 0.000 1.190 57 A CA 2.068 54.103 52.037 -0.004 0.000 0.617 57 A CB -0.625 18.370 19.000 -0.009 0.000 0.827 57 A HN 0.187 nan 8.150 nan 0.000 0.443 58 K N -0.108 120.284 120.400 -0.014 0.000 2.002 58 K HA -0.085 4.241 4.320 0.009 0.000 0.209 58 K C 1.813 178.410 176.600 -0.006 0.000 1.048 58 K CA 2.001 58.274 56.287 -0.023 0.000 0.930 58 K CB -1.109 31.369 32.500 -0.037 0.000 0.714 58 K HN 0.159 nan 8.250 nan 0.000 0.438 59 V N 0.692 120.614 119.914 0.013 0.000 2.407 59 V HA -0.199 3.926 4.120 0.009 0.000 0.248 59 V C 2.217 178.371 176.094 0.100 0.000 1.055 59 V CA 2.275 64.614 62.300 0.066 0.000 1.049 59 V CB -0.372 31.491 31.823 0.068 0.000 0.662 59 V HN 0.455 nan 8.190 nan 0.000 0.455 60 K N 0.798 121.230 120.400 0.054 0.000 2.103 60 K HA 0.055 4.380 4.320 0.009 0.000 0.204 60 K C 1.990 178.611 176.600 0.035 0.000 1.052 60 K CA 1.752 58.066 56.287 0.045 0.000 0.945 60 K CB -0.691 31.822 32.500 0.022 0.000 0.722 60 K HN 0.471 nan 8.250 nan 0.000 0.443 61 A N 0.852 123.680 122.820 0.013 0.000 1.898 61 A HA -0.143 4.182 4.320 0.009 0.000 0.216 61 A C 1.784 179.351 177.584 -0.027 0.000 1.181 61 A CA 1.936 53.964 52.037 -0.015 0.000 0.620 61 A CB -0.675 18.304 19.000 -0.035 0.000 0.819 61 A HN 0.375 nan 8.150 nan 0.000 0.442 62 D N -0.880 119.519 120.400 -0.001 0.000 2.117 62 D HA -0.162 4.484 4.640 0.009 0.000 0.197 62 D C 2.086 178.491 176.300 0.175 0.000 0.987 62 D CA 1.453 55.449 54.000 -0.006 0.000 0.829 62 D CB -0.352 40.488 40.800 0.066 0.000 0.961 62 D HN 0.668 nan 8.370 nan 0.000 0.460 63 Q N 0.259 120.215 119.800 0.260 0.000 2.030 63 Q HA -0.142 4.203 4.340 0.009 0.000 0.204 63 Q C 2.394 178.472 176.000 0.130 0.000 0.986 63 Q CA 1.082 57.026 55.803 0.236 0.000 0.843 63 Q CB -0.159 28.640 28.738 0.103 0.000 0.904 63 Q HN 0.284 nan 8.270 nan 0.000 0.420 64 I N 0.993 121.597 120.570 0.057 0.000 2.226 64 I HA -0.260 3.916 4.170 0.009 0.000 0.245 64 I C 2.118 178.233 176.117 -0.004 0.000 1.100 64 I CA 1.265 62.577 61.300 0.020 0.000 1.374 64 I CB -0.305 37.695 38.000 0.001 0.000 1.057 64 I HN 0.293 nan 8.210 nan 0.000 0.413 65 D N 0.649 121.011 120.400 -0.063 0.000 2.117 65 D HA -0.185 4.461 4.640 0.009 0.000 0.197 65 D C 2.036 178.239 176.300 -0.162 0.000 0.987 65 D CA 1.529 55.432 54.000 -0.163 0.000 0.829 65 D CB -0.047 40.574 40.800 -0.299 0.000 0.961 65 D HN 0.162 nan 8.370 nan 0.000 0.460 66 F N 0.894 120.819 119.950 -0.042 0.000 2.186 66 F HA -0.010 4.522 4.527 0.008 0.000 0.299 66 F C 2.597 178.362 175.800 -0.058 0.000 1.090 66 F CA 0.837 58.801 58.000 -0.060 0.000 1.307 66 F CB -0.435 38.538 39.000 -0.044 0.000 1.019 66 F HN 0.025 nan 8.300 nan 0.000 0.489 67 Q N -0.354 119.527 119.800 0.134 0.000 2.230 67 Q HA -0.160 4.186 4.340 0.009 0.000 0.202 67 Q C 1.464 177.494 176.000 0.051 0.000 0.963 67 Q CA 1.182 57.025 55.803 0.067 0.000 0.866 67 Q CB -0.144 28.619 28.738 0.043 0.000 0.931 67 Q HN 0.298 nan 8.270 nan 0.000 0.452 68 D N 0.305 120.724 120.400 0.031 0.000 2.183 68 D HA -0.066 4.580 4.640 0.009 0.000 0.203 68 D C 1.582 177.895 176.300 0.023 0.000 0.969 68 D CA 1.028 55.037 54.000 0.014 0.000 0.842 68 D CB 0.036 40.827 40.800 -0.015 0.000 0.957 68 D HN 0.246 nan 8.370 nan 0.000 0.484 69 A N 0.414 123.255 122.820 0.035 0.000 2.016 69 A HA -0.062 4.264 4.320 0.009 0.000 0.217 69 A C 2.054 179.680 177.584 0.069 0.000 1.162 69 A CA 0.615 52.682 52.037 0.051 0.000 0.662 69 A CB -0.271 18.775 19.000 0.076 0.000 0.812 69 A HN 0.057 nan 8.150 nan 0.000 0.450 70 M N -0.091 119.554 119.600 0.075 0.000 2.149 70 M HA -0.175 4.310 4.480 0.009 0.000 0.261 70 M C 2.396 178.749 176.300 0.089 0.000 1.064 70 M CA 1.578 56.931 55.300 0.088 0.000 1.102 70 M CB -1.416 31.246 32.600 0.104 0.000 1.369 70 M HN 0.499 nan 8.290 nan 0.000 0.408 71 A N 0.204 123.065 122.820 0.068 0.000 2.019 71 A HA -0.119 4.207 4.320 0.009 0.000 0.219 71 A C 1.650 179.263 177.584 0.048 0.000 1.164 71 A CA 1.401 53.471 52.037 0.054 0.000 0.644 71 A CB -0.442 18.581 19.000 0.038 0.000 0.805 71 A HN 0.538 nan 8.150 nan 0.000 0.449 72 N N -0.841 117.888 118.700 0.049 0.000 2.204 72 N HA 0.299 5.045 4.740 0.009 0.000 0.219 72 N C -0.397 175.146 175.510 0.054 0.000 1.151 72 N CA 0.064 53.140 53.050 0.044 0.000 0.867 72 N CB 0.555 39.064 38.487 0.037 0.000 1.043 72 N HN 0.370 nan 8.380 nan 0.000 0.516 73 L N 0.237 121.499 121.223 0.065 0.000 2.358 73 L HA 0.265 4.610 4.340 0.009 0.000 0.268 73 L C 1.240 178.150 176.870 0.067 0.000 1.032 73 L CA -0.446 54.437 54.840 0.072 0.000 0.805 73 L CB 1.658 43.767 42.059 0.084 0.000 1.253 73 L HN -0.162 nan 8.230 nan 0.000 0.452 74 E N 0.792 121.029 120.200 0.062 0.000 2.122 74 E HA 0.119 4.475 4.350 0.009 0.000 0.190 74 E C -0.084 176.557 176.600 0.067 0.000 0.977 74 E CA 0.515 56.948 56.400 0.055 0.000 0.820 74 E CB 0.253 29.980 29.700 0.044 0.000 0.770 74 E HN 0.586 nan 8.360 nan 0.000 0.462 75 A N -0.138 122.728 122.820 0.077 0.000 2.337 75 A HA 0.552 4.878 4.320 0.009 0.000 0.331 75 A C -1.191 176.471 177.584 0.129 0.000 1.137 75 A CA -0.540 51.554 52.037 0.096 0.000 0.807 75 A CB 0.690 19.736 19.000 0.077 0.000 1.250 75 A HN 0.233 nan 8.150 nan 0.000 0.468 76 H N -0.226 118.872 119.070 0.046 0.000 2.479 76 H HA 0.639 5.199 4.556 0.006 0.000 0.335 76 H C 0.145 175.517 175.328 0.075 0.000 1.142 76 H CA 0.578 56.655 56.048 0.049 0.000 1.234 76 H CB 1.556 31.337 29.762 0.031 0.000 1.503 76 H HN 0.872 nan 8.280 nan 0.000 0.510 77 G N 3.456 111.926 108.800 -0.550 0.000 2.682 77 G HA2 0.223 4.189 3.960 0.009 0.000 0.300 77 G HA3 0.223 4.189 3.960 0.009 0.000 0.300 77 G C -1.404 173.247 174.900 -0.414 0.000 1.391 77 G CA -0.993 43.980 45.100 -0.212 0.000 0.990 77 G HN 0.709 nan 8.290 nan 0.000 0.501 78 N N 0.778 119.385 118.700 -0.155 0.000 2.421 78 N HA 0.472 5.217 4.740 0.009 0.000 0.285 78 N C -0.747 174.714 175.510 -0.083 0.000 1.027 78 N CA -0.238 52.748 53.050 -0.107 0.000 0.918 78 N CB 2.426 40.899 38.487 -0.024 0.000 1.152 78 N HN 0.325 nan 8.380 nan 0.000 0.485 79 I N 1.751 122.226 120.570 -0.160 0.000 2.418 79 I HA 0.273 4.449 4.170 0.009 0.000 0.287 79 I C 0.044 176.007 176.117 -0.256 0.000 1.008 79 I CA -1.090 60.025 61.300 -0.309 0.000 1.104 79 I CB 1.786 39.501 38.000 -0.476 0.000 1.264 79 I HN 0.167 nan 8.210 nan 0.000 0.438 80 V N 5.863 125.622 119.914 -0.258 0.000 2.715 80 V HA 0.749 4.875 4.120 0.009 0.000 0.310 80 V C -0.378 175.605 176.094 -0.185 0.000 1.054 80 V CA -0.646 61.554 62.300 -0.167 0.000 0.928 80 V CB 1.961 33.722 31.823 -0.103 0.000 1.007 80 V HN 0.673 nan 8.190 nan 0.000 0.437 81 I N 0.329 120.836 120.570 -0.106 0.000 2.646 81 I HA 0.675 4.850 4.170 0.009 0.000 0.299 81 I C 0.007 176.081 176.117 -0.072 0.000 1.036 81 I CA -0.738 60.526 61.300 -0.059 0.000 1.074 81 I CB 2.033 40.035 38.000 0.004 0.000 1.258 81 I HN 0.693 nan 8.210 nan 0.000 0.430 82 N N 2.674 121.304 118.700 -0.116 0.000 2.699 82 N HA -0.229 4.516 4.740 0.009 0.000 0.256 82 N C -0.851 174.569 175.510 -0.151 0.000 0.993 82 N CA 1.164 54.108 53.050 -0.177 0.000 0.759 82 N CB -1.088 37.360 38.487 -0.065 0.000 0.906 82 N HN 0.836 nan 8.380 nan 0.000 0.541 83 D N -1.040 119.252 120.400 -0.180 0.000 2.408 83 D HA 0.216 4.862 4.640 0.009 0.000 0.261 83 D C 0.752 177.022 176.300 -0.050 0.000 1.190 83 D CA -0.584 53.383 54.000 -0.055 0.000 0.910 83 D CB -0.110 40.674 40.800 -0.027 0.000 1.097 83 D HN 0.186 nan 8.370 nan 0.000 0.522 84 W N 2.725 124.043 121.300 0.031 0.000 2.374 84 W HA -0.082 4.585 4.660 0.012 0.000 0.288 84 W C 2.280 178.827 176.519 0.046 0.000 1.218 84 W CA 0.959 58.326 57.345 0.037 0.000 1.245 84 W CB -0.006 29.480 29.460 0.043 0.000 1.126 84 W HN 0.564 nan 8.180 nan 0.000 0.545 85 A N 0.175 123.152 122.820 0.262 0.000 2.066 85 A HA 0.060 4.386 4.320 0.009 0.000 0.218 85 A C 2.032 179.695 177.584 0.131 0.000 1.157 85 A CA 1.571 53.717 52.037 0.182 0.000 0.670 85 A CB -0.985 18.097 19.000 0.135 0.000 0.804 85 A HN 0.165 nan 8.150 nan 0.000 0.453 86 A N -0.272 122.600 122.820 0.086 0.000 2.121 86 A HA 0.066 4.391 4.320 0.009 0.000 0.218 86 A C 1.862 179.475 177.584 0.049 0.000 1.154 86 A CA 1.023 53.085 52.037 0.042 0.000 0.679 86 A CB -0.487 18.509 19.000 -0.007 0.000 0.795 86 A HN 0.481 nan 8.150 nan 0.000 0.458 87 L N -1.030 120.241 121.223 0.080 0.000 2.552 87 L HA -0.061 4.285 4.340 0.009 0.000 0.227 87 L C 2.823 179.824 176.870 0.219 0.000 1.146 87 L CA 0.417 55.313 54.840 0.095 0.000 0.858 87 L CB -0.504 41.599 42.059 0.074 0.000 0.969 87 L HN 0.447 nan 8.230 nan 0.000 0.451 88 A N 1.254 124.197 122.820 0.204 0.000 1.917 88 A HA -0.240 4.085 4.320 0.009 0.000 0.219 88 A C 1.633 179.333 177.584 0.194 0.000 1.182 88 A CA 2.210 54.387 52.037 0.233 0.000 0.633 88 A CB -0.383 18.722 19.000 0.176 0.000 0.819 88 A HN 0.600 nan 8.150 nan 0.000 0.448 89 D N -0.969 119.501 120.400 0.117 0.000 2.501 89 D HA 0.458 5.104 4.640 0.009 0.000 0.226 89 D C 0.343 176.643 176.300 -0.001 0.000 1.198 89 D CA 0.299 54.317 54.000 0.030 0.000 0.830 89 D CB -0.652 40.172 40.800 0.041 0.000 1.014 89 D HN 0.377 nan 8.370 nan 0.000 0.496 90 A N 0.517 123.389 122.820 0.087 0.000 2.462 90 A HA 0.182 4.508 4.320 0.009 0.000 0.243 90 A C 0.570 178.213 177.584 0.099 0.000 1.076 90 A CA -0.131 51.960 52.037 0.090 0.000 0.773 90 A CB 0.366 19.425 19.000 0.099 0.000 1.010 90 A HN 0.010 nan 8.150 nan 0.000 0.493 91 D N 0.083 120.497 120.400 0.024 0.000 2.137 91 D HA 0.149 4.795 4.640 0.009 0.000 0.202 91 D C 0.114 176.456 176.300 0.069 0.000 0.970 91 D CA 1.458 55.450 54.000 -0.013 0.000 0.837 91 D CB 0.131 40.907 40.800 -0.040 0.000 0.981 91 D HN 0.284 nan 8.370 nan 0.000 0.475 92 V N 0.184 120.161 119.914 0.105 0.000 2.925 92 V HA 0.464 4.590 4.120 0.009 0.000 0.311 92 V C -0.796 175.312 176.094 0.024 0.000 1.104 92 V CA -0.926 61.440 62.300 0.110 0.000 0.954 92 V CB 2.825 34.666 31.823 0.029 0.000 1.022 92 V HN -0.266 nan 8.190 nan 0.000 0.427 93 V N 4.479 124.356 119.914 -0.062 0.000 2.638 93 V HA 0.564 4.690 4.120 0.009 0.000 0.306 93 V C -0.707 175.294 176.094 -0.155 0.000 1.052 93 V CA -0.366 61.785 62.300 -0.249 0.000 0.885 93 V CB 1.967 33.413 31.823 -0.629 0.000 0.999 93 V HN 0.698 nan 8.190 nan 0.000 0.424 94 I N 3.492 123.987 120.570 -0.125 0.000 2.378 94 I HA 0.452 4.627 4.170 0.009 0.000 0.291 94 I C 0.093 176.137 176.117 -0.122 0.000 0.992 94 I CA -0.132 61.107 61.300 -0.102 0.000 1.154 94 I CB 1.988 39.953 38.000 -0.058 0.000 1.315 94 I HN 0.589 nan 8.210 nan 0.000 0.448 95 S N 3.250 118.861 115.700 -0.149 0.000 2.437 95 S HA 0.376 4.852 4.470 0.009 0.000 0.305 95 S C 0.560 175.128 174.600 -0.055 0.000 1.109 95 S CA -0.436 57.689 58.200 -0.126 0.000 1.099 95 S CB 0.803 63.837 63.200 -0.276 0.000 1.004 95 S HN 0.755 nan 8.310 nan 0.000 0.475 96 T N 3.377 117.918 114.554 -0.021 0.000 3.174 96 T HA 0.371 4.726 4.350 0.009 0.000 0.269 96 T C 0.352 175.072 174.700 0.033 0.000 1.017 96 T CA -0.387 61.711 62.100 -0.004 0.000 0.899 96 T CB -0.509 68.341 68.868 -0.031 0.000 1.077 96 T HN 0.505 nan 8.240 nan 0.000 0.552 97 L N 1.470 122.741 121.223 0.080 0.000 2.417 97 L HA 0.697 5.042 4.340 0.009 0.000 0.268 97 L C 1.015 177.954 176.870 0.115 0.000 1.158 97 L CA 0.104 55.006 54.840 0.104 0.000 0.819 97 L CB 0.621 42.775 42.059 0.159 0.000 1.112 97 L HN 0.579 nan 8.230 nan 0.000 0.458 110 D N 0.408 120.847 120.400 0.065 0.000 2.144 110 D HA -0.055 4.591 4.640 0.009 0.000 0.199 110 D C 2.257 178.588 176.300 0.051 0.000 0.984 110 D CA 1.889 55.927 54.000 0.063 0.000 0.834 110 D CB -0.291 40.542 40.800 0.055 0.000 0.955 110 D HN 0.240 nan 8.370 nan 0.000 0.465 111 R N -1.164 119.368 120.500 0.053 0.000 2.081 111 R HA -0.026 4.320 4.340 0.009 0.000 0.235 111 R C 2.181 178.493 176.300 0.021 0.000 1.131 111 R CA 1.053 57.175 56.100 0.035 0.000 0.960 111 R CB -0.903 29.421 30.300 0.040 0.000 0.856 111 R HN 0.549 nan 8.270 nan 0.000 0.436 112 F N 1.091 120.993 119.950 -0.080 0.000 2.134 112 F HA -0.183 4.350 4.527 0.010 0.000 0.299 112 F C 2.210 177.892 175.800 -0.197 0.000 1.097 112 F CA 1.515 59.444 58.000 -0.118 0.000 1.264 112 F CB -0.420 38.515 39.000 -0.109 0.000 1.001 112 F HN 0.059 nan 8.300 nan 0.000 0.479 113 A N 0.103 122.853 122.820 -0.116 0.000 1.883 113 A HA -0.188 4.138 4.320 0.009 0.000 0.217 113 A C 2.065 179.339 177.584 -0.516 0.000 1.186 113 A CA 2.064 53.849 52.037 -0.420 0.000 0.624 113 A CB -1.272 17.638 19.000 -0.149 0.000 0.822 113 A HN 0.387 nan 8.150 nan 0.000 0.444 114 E N -0.196 119.909 120.200 -0.159 0.000 2.085 114 E HA -0.175 4.181 4.350 0.009 0.000 0.194 114 E C 2.095 178.617 176.600 -0.130 0.000 0.994 114 E CA 1.243 57.624 56.400 -0.033 0.000 0.801 114 E CB -0.717 28.990 29.700 0.012 0.000 0.743 114 E HN 0.673 nan 8.360 nan 0.000 0.453 115 L N -0.058 121.021 121.223 -0.240 0.000 2.046 115 L HA -0.163 4.183 4.340 0.009 0.000 0.208 115 L C 2.684 179.341 176.870 -0.355 0.000 1.077 115 L CA 1.623 56.300 54.840 -0.272 0.000 0.747 115 L CB -0.483 41.377 42.059 -0.330 0.000 0.896 115 L HN 0.168 nan 8.230 nan 0.000 0.432 116 K N 0.231 120.281 120.400 -0.584 0.000 2.026 116 K HA -0.174 4.152 4.320 0.009 0.000 0.208 116 K C 1.845 178.253 176.600 -0.320 0.000 1.048 116 K CA 1.709 57.648 56.287 -0.580 0.000 0.929 116 K CB -0.232 31.773 32.500 -0.825 0.000 0.713 116 K HN 0.020 nan 8.250 nan 0.000 0.439 117 F N 0.500 120.360 119.950 -0.151 0.000 2.259 117 F HA -0.067 4.465 4.527 0.009 0.000 0.298 117 F C 2.283 178.029 175.800 -0.090 0.000 1.088 117 F CA 1.211 59.153 58.000 -0.096 0.000 1.358 117 F CB -1.100 37.861 39.000 -0.065 0.000 1.040 117 F HN 0.020 nan 8.300 nan 0.000 0.505 118 T N -0.485 114.106 114.554 0.062 0.000 2.777 118 T HA -0.161 4.195 4.350 0.009 0.000 0.266 118 T C 2.308 176.973 174.700 -0.059 0.000 1.040 118 T CA 1.706 63.807 62.100 0.002 0.000 1.141 118 T CB -0.587 68.270 68.868 -0.019 0.000 0.868 118 T HN 0.383 nan 8.240 nan 0.000 0.444 119 S N 1.230 116.868 115.700 -0.103 0.000 2.402 119 S HA -0.074 4.402 4.470 0.009 0.000 0.229 119 S C 2.285 176.820 174.600 -0.108 0.000 1.021 119 S CA 1.310 59.428 58.200 -0.135 0.000 0.974 119 S CB -0.639 62.459 63.200 -0.171 0.000 0.800 119 S HN 0.356 nan 8.310 nan 0.000 0.484 120 S N 1.437 117.101 115.700 -0.060 0.000 2.356 120 S HA -0.078 4.398 4.470 0.009 0.000 0.223 120 S C 1.942 176.523 174.600 -0.032 0.000 1.032 120 S CA 1.474 59.658 58.200 -0.025 0.000 1.005 120 S CB -0.605 62.624 63.200 0.048 0.000 0.867 120 S HN 0.653 nan 8.310 nan 0.000 0.449 121 M N 0.919 120.510 119.600 -0.014 0.000 2.108 121 M HA -0.090 4.395 4.480 0.009 0.000 0.261 121 M C 1.852 178.112 176.300 -0.067 0.000 1.066 121 M CA 1.772 57.065 55.300 -0.011 0.000 1.107 121 M CB -0.316 32.293 32.600 0.015 0.000 1.356 121 M HN 0.283 nan 8.290 nan 0.000 0.406 122 V N 0.592 120.400 119.914 -0.175 0.000 2.490 122 V HA -0.284 3.841 4.120 0.009 0.000 0.250 122 V C 2.304 178.201 176.094 -0.330 0.000 1.061 122 V CA 2.228 64.266 62.300 -0.436 0.000 1.064 122 V CB -0.960 30.518 31.823 -0.575 0.000 0.670 122 V HN 0.641 nan 8.190 nan 0.000 0.461 123 Q N 0.016 119.705 119.800 -0.186 0.000 2.049 123 Q HA -0.154 4.191 4.340 0.009 0.000 0.198 123 Q C 2.364 178.305 176.000 -0.098 0.000 0.971 123 Q CA 2.086 57.815 55.803 -0.124 0.000 0.833 123 Q CB -0.118 28.568 28.738 -0.088 0.000 0.896 123 Q HN 0.623 nan 8.270 nan 0.000 0.434 124 S N -0.320 115.335 115.700 -0.076 0.000 2.348 124 S HA -0.137 4.339 4.470 0.009 0.000 0.221 124 S C 1.973 176.515 174.600 -0.097 0.000 1.033 124 S CA 1.377 59.530 58.200 -0.078 0.000 1.010 124 S CB -0.406 62.772 63.200 -0.037 0.000 0.891 124 S HN 0.264 nan 8.310 nan 0.000 0.442 125 V N 1.818 121.740 119.914 0.013 0.000 2.295 125 V HA -0.145 3.981 4.120 0.009 0.000 0.246 125 V C 2.666 178.848 176.094 0.147 0.000 1.049 125 V CA 1.991 64.390 62.300 0.165 0.000 1.024 125 V CB -1.552 30.485 31.823 0.357 0.000 0.648 125 V HN 0.600 nan 8.190 nan 0.000 0.447 126 G N -0.706 108.183 108.800 0.148 0.000 2.442 126 G HA2 -0.244 3.721 3.960 0.009 0.000 0.219 126 G HA3 -0.244 3.721 3.960 0.009 0.000 0.219 126 G C 1.697 176.582 174.900 -0.025 0.000 1.141 126 G CA 1.589 46.777 45.100 0.148 0.000 0.763 126 G HN 0.476 nan 8.290 nan 0.000 0.554 127 T N 1.197 115.690 114.554 -0.101 0.000 2.737 127 T HA -0.092 4.263 4.350 0.009 0.000 0.265 127 T C 2.365 176.953 174.700 -0.186 0.000 1.038 127 T CA 1.088 63.106 62.100 -0.137 0.000 1.144 127 T CB -0.229 68.559 68.868 -0.134 0.000 0.866 127 T HN 0.194 nan 8.240 nan 0.000 0.434 128 N N 1.229 119.715 118.700 -0.356 0.000 2.166 128 N HA -0.028 4.718 4.740 0.009 0.000 0.186 128 N C 1.783 177.083 175.510 -0.350 0.000 1.019 128 N CA 0.650 53.317 53.050 -0.638 0.000 0.856 128 N CB -0.473 37.090 38.487 -1.540 0.000 0.993 128 N HN 0.197 nan 8.380 nan 0.000 0.426 129 L N 2.106 123.271 121.223 -0.096 0.000 2.017 129 L HA -0.103 4.243 4.340 0.009 0.000 0.208 129 L C 2.232 179.310 176.870 0.346 0.000 1.073 129 L CA 1.772 56.786 54.840 0.290 0.000 0.745 129 L CB -0.569 41.711 42.059 0.369 0.000 0.894 129 L HN 0.025 nan 8.230 nan 0.000 0.432 130 K N -0.680 119.834 120.400 0.190 0.000 2.057 130 K HA -0.179 4.147 4.320 0.009 0.000 0.207 130 K C 1.832 178.549 176.600 0.194 0.000 1.049 130 K CA 1.464 57.871 56.287 0.200 0.000 0.931 130 K CB -0.037 32.417 32.500 -0.077 0.000 0.714 130 K HN 0.378 nan 8.250 nan 0.000 0.440 131 E N 0.482 120.730 120.200 0.079 0.000 2.268 131 E HA -0.098 4.258 4.350 0.009 0.000 0.195 131 E C 1.872 178.538 176.600 0.110 0.000 0.995 131 E CA 1.091 57.525 56.400 0.056 0.000 0.836 131 E CB -0.007 29.676 29.700 -0.029 0.000 0.763 131 E HN 0.424 nan 8.360 nan 0.000 0.491 132 S N -0.637 115.172 115.700 0.181 0.000 2.447 132 S HA 0.016 4.492 4.470 0.009 0.000 0.233 132 S C 1.721 176.464 174.600 0.238 0.000 1.006 132 S CA 1.023 59.363 58.200 0.233 0.000 0.957 132 S CB 0.026 63.427 63.200 0.335 0.000 0.773 132 S HN 0.311 nan 8.310 nan 0.000 0.507 133 G N 0.361 109.320 108.800 0.265 0.000 2.179 133 G HA2 -0.243 3.723 3.960 0.009 0.000 0.220 133 G HA3 -0.243 3.723 3.960 0.009 0.000 0.220 133 G C -0.092 175.021 174.900 0.355 0.000 0.990 133 G CA -0.140 45.105 45.100 0.241 0.000 0.646 133 G HN 0.663 nan 8.290 nan 0.000 0.517 134 F N 3.695 123.780 119.950 0.226 0.000 2.607 134 F HA 0.420 4.951 4.527 0.007 0.000 0.374 134 F C 1.361 177.197 175.800 0.059 0.000 1.104 134 F CA 0.659 58.735 58.000 0.126 0.000 1.296 134 F CB 0.561 39.624 39.000 0.104 0.000 1.085 134 F HN 0.378 nan 8.300 nan 0.000 0.584 135 H N 3.692 122.174 119.070 -0.979 0.000 2.904 135 H HA 0.349 4.912 4.556 0.011 0.000 0.242 135 H C 0.513 175.201 175.328 -1.067 0.000 1.193 135 H CA -0.025 55.471 56.048 -0.920 0.000 0.946 135 H CB -0.804 28.710 29.762 -0.414 0.000 2.135 135 H HN 0.667 nan 8.280 nan 0.000 0.652 136 G N 0.819 108.464 108.800 -1.925 0.000 2.714 136 G HA2 0.428 4.394 3.960 0.009 0.000 0.197 136 G HA3 0.428 4.394 3.960 0.009 0.000 0.197 136 G C -0.674 173.867 174.900 -0.598 0.000 1.449 136 G CA -0.334 44.187 45.100 -0.966 0.000 1.065 136 G HN 0.102 nan 8.290 nan 0.000 0.575 137 V N 0.373 120.221 119.914 -0.110 0.000 2.435 137 V HA 0.458 4.583 4.120 0.009 0.000 0.290 137 V C -0.634 175.584 176.094 0.207 0.000 1.030 137 V CA -0.552 61.760 62.300 0.020 0.000 0.881 137 V CB 1.399 33.224 31.823 0.004 0.000 0.983 137 V HN 0.531 nan 8.190 nan 0.000 0.445 138 L N 6.578 127.895 121.223 0.156 0.000 2.287 138 L HA 0.677 5.023 4.340 0.009 0.000 0.287 138 L C -0.540 176.331 176.870 0.001 0.000 1.022 138 L CA 0.159 55.052 54.840 0.088 0.000 0.814 138 L CB 1.584 43.722 42.059 0.132 0.000 1.217 138 L HN 0.436 nan 8.230 nan 0.000 0.420 139 V N 6.049 125.934 119.914 -0.048 0.000 2.384 139 V HA 0.501 4.626 4.120 0.009 0.000 0.287 139 V C -0.256 175.781 176.094 -0.096 0.000 1.020 139 V CA -0.669 61.602 62.300 -0.047 0.000 0.850 139 V CB 1.677 33.483 31.823 -0.028 0.000 0.987 139 V HN 0.542 nan 8.190 nan 0.000 0.436 140 V N 6.541 126.403 119.914 -0.087 0.000 2.435 140 V HA 0.523 4.648 4.120 0.009 0.000 0.290 140 V C -0.162 175.910 176.094 -0.036 0.000 1.030 140 V CA -0.418 61.828 62.300 -0.090 0.000 0.881 140 V CB 1.816 33.598 31.823 -0.068 0.000 0.983 140 V HN 0.681 nan 8.190 nan 0.000 0.445 141 I N 4.111 124.668 120.570 -0.022 0.000 2.378 141 I HA 0.697 4.873 4.170 0.009 0.000 0.291 141 I C 0.119 176.257 176.117 0.035 0.000 0.992 141 I CA 0.310 61.605 61.300 -0.008 0.000 1.154 141 I CB 1.752 39.742 38.000 -0.017 0.000 1.315 141 I HN 0.755 nan 8.210 nan 0.000 0.448 142 S N 4.944 120.680 115.700 0.061 0.000 2.680 142 S HA 0.503 4.979 4.470 0.009 0.000 0.276 142 S C -2.031 172.642 174.600 0.120 0.000 1.189 142 S CA -0.687 57.569 58.200 0.094 0.000 0.909 142 S CB 1.599 64.871 63.200 0.121 0.000 1.227 142 S HN 0.644 nan 8.310 nan 0.000 0.501 143 N N 1.232 120.000 118.700 0.114 0.000 2.578 143 N HA 0.567 5.313 4.740 0.009 0.000 0.282 143 N C -3.242 172.322 175.510 0.090 0.000 1.119 143 N CA -0.956 52.167 53.050 0.122 0.000 0.948 143 N CB 1.784 40.338 38.487 0.112 0.000 1.546 143 N HN 0.397 nan 8.380 nan 0.000 0.525 144 P HA 0.123 nan 4.420 nan 0.000 0.282 144 P C 0.918 178.299 177.300 0.135 0.000 1.262 144 P CA -0.501 62.669 63.100 0.117 0.000 0.773 144 P CB 1.483 33.242 31.700 0.099 0.000 0.879 145 V N 2.878 122.898 119.914 0.177 0.000 2.332 145 V HA -0.233 3.893 4.120 0.009 0.000 0.248 145 V C 1.413 177.560 176.094 0.088 0.000 1.055 145 V CA 2.143 64.518 62.300 0.126 0.000 1.038 145 V CB -0.542 31.343 31.823 0.104 0.000 0.651 145 V HN 0.492 nan 8.190 nan 0.000 0.450 146 D N -0.371 120.094 120.400 0.108 0.000 2.117 146 D HA -0.123 4.522 4.640 0.009 0.000 0.198 146 D C 2.195 178.512 176.300 0.029 0.000 0.982 146 D CA 1.702 55.753 54.000 0.084 0.000 0.828 146 D CB -0.132 40.749 40.800 0.135 0.000 0.967 146 D HN 0.467 nan 8.370 nan 0.000 0.464 147 V N 2.030 121.994 119.914 0.083 0.000 2.270 147 V HA -0.199 3.927 4.120 0.009 0.000 0.245 147 V C 2.526 178.684 176.094 0.106 0.000 1.043 147 V CA 0.993 63.369 62.300 0.126 0.000 1.014 147 V CB -0.257 31.662 31.823 0.160 0.000 0.645 147 V HN 0.153 nan 8.190 nan 0.000 0.447 148 I N 0.359 120.983 120.570 0.089 0.000 2.361 148 I HA -0.188 3.988 4.170 0.009 0.000 0.251 148 I C 2.493 178.688 176.117 0.129 0.000 1.133 148 I CA 1.743 63.104 61.300 0.102 0.000 1.413 148 I CB -1.693 36.388 38.000 0.135 0.000 1.073 148 I HN 0.356 nan 8.210 nan 0.000 0.424 149 T N 1.327 115.886 114.554 0.008 0.000 2.737 149 T HA -0.080 4.275 4.350 0.009 0.000 0.265 149 T C 2.079 176.559 174.700 -0.368 0.000 1.038 149 T CA 1.528 63.544 62.100 -0.140 0.000 1.144 149 T CB -0.234 68.453 68.868 -0.302 0.000 0.866 149 T HN 0.445 nan 8.240 nan 0.000 0.434 150 A N 1.053 123.553 122.820 -0.535 0.000 1.933 150 A HA -0.004 4.321 4.320 0.009 0.000 0.218 150 A C 2.212 179.778 177.584 -0.030 0.000 1.175 150 A CA 1.107 52.827 52.037 -0.528 0.000 0.628 150 A CB -0.750 17.851 19.000 -0.666 0.000 0.814 150 A HN 0.375 nan 8.150 nan 0.000 0.444 151 L N -1.772 119.553 121.223 0.169 0.000 2.056 151 L HA -0.027 4.319 4.340 0.009 0.000 0.207 151 L C 2.156 179.092 176.870 0.110 0.000 1.078 151 L CA 1.734 56.712 54.840 0.231 0.000 0.749 151 L CB -0.753 41.348 42.059 0.070 0.000 0.901 151 L HN 0.381 nan 8.230 nan 0.000 0.433 152 F N -0.716 119.259 119.950 0.043 0.000 2.186 152 F HA -0.205 4.329 4.527 0.012 0.000 0.299 152 F C 2.690 178.503 175.800 0.020 0.000 1.090 152 F CA 1.560 59.575 58.000 0.025 0.000 1.307 152 F CB -0.459 38.555 39.000 0.023 0.000 1.019 152 F HN 0.216 nan 8.300 nan 0.000 0.489 153 Q N -0.313 119.614 119.800 0.211 0.000 2.084 153 Q HA -0.268 4.078 4.340 0.009 0.000 0.202 153 Q C 2.173 178.265 176.000 0.152 0.000 0.978 153 Q CA 2.009 57.920 55.803 0.180 0.000 0.844 153 Q CB -0.505 28.348 28.738 0.193 0.000 0.898 153 Q HN 0.537 nan 8.270 nan 0.000 0.426 154 H N -0.341 118.794 119.070 0.108 0.000 2.293 154 H HA -0.079 4.482 4.556 0.009 0.000 0.300 154 H C 1.996 177.341 175.328 0.027 0.000 1.082 154 H CA 2.225 58.339 56.048 0.111 0.000 1.308 154 H CB -0.033 29.859 29.762 0.216 0.000 1.375 154 H HN 0.049 nan 8.280 nan 0.000 0.495 155 V N 0.199 120.149 119.914 0.061 0.000 2.427 155 V HA -0.224 3.902 4.120 0.009 0.000 0.248 155 V C 2.617 178.619 176.094 -0.153 0.000 1.051 155 V CA 2.080 64.350 62.300 -0.050 0.000 1.048 155 V CB -0.735 31.064 31.823 -0.040 0.000 0.666 155 V HN 0.817 nan 8.190 nan 0.000 0.456 156 T N -2.645 111.786 114.554 -0.204 0.000 2.978 156 T HA 0.180 4.536 4.350 0.009 0.000 0.262 156 T C 1.700 176.115 174.700 -0.475 0.000 1.063 156 T CA 1.114 62.915 62.100 -0.498 0.000 1.140 156 T CB 0.155 68.400 68.868 -1.038 0.000 0.886 156 T HN 0.997 nan 8.240 nan 0.000 0.470 157 G N 1.068 109.713 108.800 -0.259 0.000 2.143 157 G HA2 -0.188 3.777 3.960 0.009 0.000 0.249 157 G HA3 -0.188 3.777 3.960 0.009 0.000 0.249 157 G C -0.134 174.788 174.900 0.037 0.000 0.981 157 G CA -0.136 44.898 45.100 -0.110 0.000 0.665 157 G HN 0.492 nan 8.290 nan 0.000 0.528 158 F N 1.792 121.767 119.950 0.042 0.000 2.459 158 F HA 0.428 4.961 4.527 0.010 0.000 0.346 158 F C -1.184 174.604 175.800 -0.021 0.000 1.128 158 F CA -2.804 55.202 58.000 0.011 0.000 1.268 158 F CB 0.076 39.098 39.000 0.037 0.000 1.161 158 F HN -0.106 nan 8.300 nan 0.000 0.583 159 P HA 0.037 nan 4.420 nan 0.000 0.265 159 P C 0.146 177.414 177.300 -0.053 0.000 1.193 159 P CA 0.107 63.189 63.100 -0.031 0.000 0.765 159 P CB 0.501 32.084 31.700 -0.194 0.000 0.823 160 A N 3.536 126.391 122.820 0.059 0.000 2.032 160 A HA -0.240 4.086 4.320 0.009 0.000 0.221 160 A C 1.698 179.347 177.584 0.108 0.000 1.165 160 A CA 2.079 54.202 52.037 0.142 0.000 0.645 160 A CB -1.662 17.394 19.000 0.093 0.000 0.807 160 A HN 0.812 nan 8.150 nan 0.000 0.453 161 H N -2.169 116.940 119.070 0.065 0.000 2.555 161 H HA 0.230 4.791 4.556 0.009 0.000 0.269 161 H C 1.344 176.698 175.328 0.042 0.000 0.988 161 H CA 1.223 57.289 56.048 0.030 0.000 1.178 161 H CB -0.005 29.751 29.762 -0.010 0.000 1.373 161 H HN 0.376 nan 8.280 nan 0.000 0.588 162 K N 0.799 121.060 120.400 -0.232 0.000 2.358 162 K HA 0.221 4.546 4.320 0.009 0.000 0.200 162 K C -0.683 175.928 176.600 0.017 0.000 1.030 162 K CA 0.023 56.229 56.287 -0.135 0.000 1.097 162 K CB 1.454 33.780 32.500 -0.289 0.000 0.862 162 K HN 0.124 nan 8.250 nan 0.000 0.534 163 V N 4.026 124.007 119.914 0.111 0.000 2.349 163 V HA 0.391 4.517 4.120 0.009 0.000 0.284 163 V C -0.243 175.971 176.094 0.200 0.000 1.014 163 V CA -0.859 61.541 62.300 0.166 0.000 0.826 163 V CB 1.078 33.035 31.823 0.223 0.000 1.009 163 V HN 0.131 nan 8.190 nan 0.000 0.431 164 I N 1.437 122.082 120.570 0.124 0.000 2.934 164 I HA 1.032 5.208 4.170 0.009 0.000 0.306 164 I C 0.114 176.267 176.117 0.059 0.000 1.110 164 I CA -0.749 60.636 61.300 0.142 0.000 1.019 164 I CB 2.612 40.677 38.000 0.109 0.000 1.227 164 I HN 0.564 nan 8.210 nan 0.000 0.434 165 G N 1.130 109.969 108.800 0.065 0.000 2.473 165 G HA2 0.448 4.414 3.960 0.009 0.000 0.321 165 G HA3 0.448 4.414 3.960 0.009 0.000 0.321 165 G C 0.671 175.573 174.900 0.004 0.000 1.200 165 G CA 0.026 45.135 45.100 0.016 0.000 0.963 165 G HN 0.868 nan 8.290 nan 0.000 0.483 166 T N -1.156 113.378 114.554 -0.034 0.000 2.833 166 T HA 0.191 4.546 4.350 0.009 0.000 0.269 166 T C 2.035 176.682 174.700 -0.089 0.000 1.054 166 T CA 1.476 63.538 62.100 -0.062 0.000 1.135 166 T CB -0.743 68.072 68.868 -0.089 0.000 0.869 166 T HN 2.216 nan 8.240 nan 0.000 0.466 167 G N 1.703 110.437 108.800 -0.110 0.000 2.611 167 G HA2 -0.382 3.584 3.960 0.009 0.000 0.301 167 G HA3 -0.382 3.584 3.960 0.009 0.000 0.301 167 G C 0.933 175.730 174.900 -0.172 0.000 1.233 167 G CA 1.684 46.730 45.100 -0.089 0.000 0.993 167 G HN 1.258 nan 8.290 nan 0.000 0.553 168 T N -0.711 113.813 114.554 -0.051 0.000 3.235 168 T HA 0.443 4.799 4.350 0.009 0.000 0.251 168 T C 2.096 176.768 174.700 -0.047 0.000 1.060 168 T CA 1.096 63.181 62.100 -0.026 0.000 0.949 168 T CB 0.440 69.297 68.868 -0.017 0.000 1.020 168 T HN 0.733 nan 8.240 nan 0.000 0.564 169 L N 0.793 121.980 121.223 -0.061 0.000 2.042 169 L HA 0.110 4.455 4.340 0.009 0.000 0.210 169 L C 2.095 178.940 176.870 -0.041 0.000 1.076 169 L CA 1.406 56.223 54.840 -0.038 0.000 0.749 169 L CB -0.918 41.120 42.059 -0.035 0.000 0.893 169 L HN 0.377 nan 8.230 nan 0.000 0.432 170 L N -0.720 120.463 121.223 -0.067 0.000 2.056 170 L HA -0.171 4.174 4.340 0.009 0.000 0.207 170 L C 2.104 178.965 176.870 -0.015 0.000 1.078 170 L CA 1.841 56.655 54.840 -0.042 0.000 0.749 170 L CB -1.041 40.982 42.059 -0.060 0.000 0.901 170 L HN 0.328 nan 8.230 nan 0.000 0.433 171 D N -1.102 119.299 120.400 0.002 0.000 2.144 171 D HA -0.162 4.484 4.640 0.009 0.000 0.199 171 D C 1.927 178.202 176.300 -0.041 0.000 0.984 171 D CA 1.856 55.861 54.000 0.007 0.000 0.834 171 D CB -0.086 40.739 40.800 0.041 0.000 0.955 171 D HN 0.396 nan 8.370 nan 0.000 0.465 172 T N 1.096 115.621 114.554 -0.049 0.000 2.708 172 T HA -0.102 4.253 4.350 0.009 0.000 0.266 172 T C 2.097 176.765 174.700 -0.054 0.000 1.037 172 T CA 1.438 63.498 62.100 -0.067 0.000 1.146 172 T CB -0.248 68.600 68.868 -0.035 0.000 0.865 172 T HN 0.187 nan 8.240 nan 0.000 0.435 173 A N 1.685 124.486 122.820 -0.032 0.000 2.019 173 A HA -0.121 4.204 4.320 0.009 0.000 0.219 173 A C 2.353 179.929 177.584 -0.013 0.000 1.164 173 A CA 1.269 53.294 52.037 -0.020 0.000 0.644 173 A CB -0.429 18.566 19.000 -0.010 0.000 0.805 173 A HN 0.430 nan 8.150 nan 0.000 0.449 174 R N -1.384 119.106 120.500 -0.016 0.000 2.119 174 R HA 0.018 4.363 4.340 0.009 0.000 0.222 174 R C 2.250 178.547 176.300 -0.005 0.000 1.088 174 R CA 1.140 57.234 56.100 -0.010 0.000 0.984 174 R CB -0.357 29.932 30.300 -0.020 0.000 0.884 174 R HN 0.579 nan 8.270 nan 0.000 0.447 175 M N 1.347 120.930 119.600 -0.029 0.000 2.099 175 M HA -0.177 4.308 4.480 0.009 0.000 0.262 175 M C 1.718 178.030 176.300 0.020 0.000 1.067 175 M CA 1.864 57.148 55.300 -0.027 0.000 1.124 175 M CB -0.278 32.239 32.600 -0.139 0.000 1.353 175 M HN 0.121 nan 8.290 nan 0.000 0.410 176 Q N -0.350 119.445 119.800 -0.008 0.000 2.096 176 Q HA -0.226 4.120 4.340 0.009 0.000 0.204 176 Q C 2.240 178.261 176.000 0.036 0.000 0.982 176 Q CA 1.960 57.767 55.803 0.007 0.000 0.850 176 Q CB -0.366 28.361 28.738 -0.019 0.000 0.901 176 Q HN 0.558 nan 8.270 nan 0.000 0.422 177 R N 0.349 120.868 120.500 0.031 0.000 2.066 177 R HA -0.131 4.215 4.340 0.009 0.000 0.232 177 R C 2.170 178.506 176.300 0.060 0.000 1.131 177 R CA 1.254 57.377 56.100 0.038 0.000 0.955 177 R CB -0.228 30.087 30.300 0.025 0.000 0.851 177 R HN 0.237 nan 8.270 nan 0.000 0.432 178 A N 0.344 123.206 122.820 0.072 0.000 1.873 178 A HA -0.091 4.235 4.320 0.009 0.000 0.215 178 A C 2.284 179.949 177.584 0.136 0.000 1.186 178 A CA 1.541 53.634 52.037 0.093 0.000 0.616 178 A CB -0.624 18.441 19.000 0.109 0.000 0.823 178 A HN 0.228 nan 8.150 nan 0.000 0.442 179 V N 0.013 120.039 119.914 0.188 0.000 2.295 179 V HA -0.183 3.943 4.120 0.009 0.000 0.246 179 V C 2.842 179.113 176.094 0.295 0.000 1.049 179 V CA 1.992 64.465 62.300 0.288 0.000 1.024 179 V CB -1.478 30.512 31.823 0.278 0.000 0.648 179 V HN 0.622 nan 8.190 nan 0.000 0.447 180 G N -0.718 108.186 108.800 0.174 0.000 2.446 180 G HA2 -0.271 3.695 3.960 0.009 0.000 0.217 180 G HA3 -0.271 3.695 3.960 0.009 0.000 0.217 180 G C 1.486 176.463 174.900 0.129 0.000 1.168 180 G CA 1.016 46.199 45.100 0.139 0.000 0.771 180 G HN 0.566 nan 8.290 nan 0.000 0.551 181 E N 0.373 120.627 120.200 0.090 0.000 2.072 181 E HA -0.010 4.345 4.350 0.009 0.000 0.191 181 E C 2.940 179.552 176.600 0.020 0.000 0.985 181 E CA 0.658 57.087 56.400 0.050 0.000 0.801 181 E CB -0.173 29.546 29.700 0.032 0.000 0.750 181 E HN 0.412 nan 8.360 nan 0.000 0.452 182 A N 0.313 123.141 122.820 0.012 0.000 1.972 182 A HA -0.132 4.193 4.320 0.009 0.000 0.219 182 A C 1.417 178.798 177.584 -0.338 0.000 1.169 182 A CA 1.171 53.107 52.037 -0.169 0.000 0.635 182 A CB -0.303 18.568 19.000 -0.215 0.000 0.810 182 A HN 0.213 nan 8.150 nan 0.000 0.446 183 F N -1.016 118.938 119.950 0.008 0.000 2.654 183 F HA 0.232 4.764 4.527 0.009 0.000 0.303 183 F C 0.302 176.104 175.800 0.002 0.000 1.099 183 F CA -0.324 57.678 58.000 0.003 0.000 1.270 183 F CB 0.364 39.366 39.000 0.004 0.000 1.024 183 F HN 0.132 nan 8.300 nan 0.000 0.548 184 D N 2.076 122.550 120.400 0.124 0.000 2.697 184 D HA -0.208 4.438 4.640 0.009 0.000 0.235 184 D C -0.578 175.774 176.300 0.087 0.000 1.167 184 D CA 0.680 54.727 54.000 0.079 0.000 0.656 184 D CB -0.824 40.005 40.800 0.049 0.000 1.025 184 D HN 0.221 nan 8.370 nan 0.000 0.419 185 L N 0.168 121.451 121.223 0.101 0.000 2.341 185 L HA 0.364 4.709 4.340 0.009 0.000 0.267 185 L C 0.469 177.367 176.870 0.046 0.000 1.009 185 L CA -1.112 53.771 54.840 0.071 0.000 0.819 185 L CB 1.685 43.791 42.059 0.078 0.000 1.323 185 L HN -0.049 nan 8.230 nan 0.000 0.425 186 D N 2.965 123.380 120.400 0.025 0.000 2.390 186 D HA 0.073 4.719 4.640 0.009 0.000 0.249 186 D C -1.717 174.589 176.300 0.011 0.000 1.144 186 D CA -1.643 52.366 54.000 0.014 0.000 0.880 186 D CB 1.572 42.374 40.800 0.004 0.000 1.182 186 D HN 0.171 nan 8.370 nan 0.000 0.451 187 P HA -0.110 nan 4.420 nan 0.000 0.218 187 P C 1.017 178.311 177.300 -0.011 0.000 1.149 187 P CA 1.018 64.122 63.100 0.006 0.000 0.817 187 P CB 0.209 31.914 31.700 0.009 0.000 0.785 188 R N -0.286 120.206 120.500 -0.012 0.000 2.193 188 R HA 0.033 4.378 4.340 0.009 0.000 0.229 188 R C 1.942 178.224 176.300 -0.030 0.000 1.110 188 R CA 1.112 57.199 56.100 -0.020 0.000 0.988 188 R CB -0.642 29.650 30.300 -0.014 0.000 0.871 188 R HN 0.176 nan 8.270 nan 0.000 0.458 189 S N 0.235 115.918 115.700 -0.027 0.000 2.593 189 S HA 0.084 4.559 4.470 0.009 0.000 0.217 189 S C 0.365 174.931 174.600 -0.056 0.000 0.966 189 S CA -0.013 58.164 58.200 -0.038 0.000 0.914 189 S CB 0.502 63.685 63.200 -0.029 0.000 0.776 189 S HN -0.055 nan 8.310 nan 0.000 0.523 190 V N 3.266 123.146 119.914 -0.057 0.000 2.383 190 V HA 0.404 4.530 4.120 0.009 0.000 0.275 190 V C 0.468 176.498 176.094 -0.108 0.000 1.036 190 V CA -0.637 61.620 62.300 -0.073 0.000 0.889 190 V CB 1.091 32.891 31.823 -0.038 0.000 0.985 190 V HN 0.419 nan 8.190 nan 0.000 0.459 191 S N 3.940 119.558 115.700 -0.136 0.000 2.745 191 S HA 0.977 5.453 4.470 0.009 0.000 0.292 191 S C 0.110 174.531 174.600 -0.297 0.000 1.133 191 S CA 0.122 58.194 58.200 -0.214 0.000 0.998 191 S CB 1.817 64.906 63.200 -0.185 0.000 1.087 191 S HN 2.136 nan 8.310 nan 0.000 0.551 192 G N -0.233 108.229 108.800 -0.564 0.000 2.497 192 G HA2 0.259 4.225 3.960 0.009 0.000 0.686 192 G HA3 0.259 4.225 3.960 0.009 0.000 0.686 192 G C -1.681 172.735 174.900 -0.806 0.000 1.288 192 G CA -0.696 44.007 45.100 -0.661 0.000 0.899 192 G HN 1.058 nan 8.290 nan 0.000 0.608 193 Y N -0.724 119.450 120.300 -0.210 0.000 2.615 193 Y HA 0.698 5.253 4.550 0.008 0.000 0.341 193 Y C 0.078 175.765 175.900 -0.354 0.000 1.089 193 Y CA -1.320 56.628 58.100 -0.252 0.000 1.049 193 Y CB 1.707 40.008 38.460 -0.264 0.000 1.296 193 Y HN 0.578 nan 8.280 nan 0.000 0.470 194 N N 1.081 119.689 118.700 -0.153 0.000 2.419 194 N HA 0.659 5.405 4.740 0.009 0.000 0.277 194 N C -1.316 173.989 175.510 -0.343 0.000 1.006 194 N CA -0.364 52.502 53.050 -0.305 0.000 0.923 194 N CB 0.938 39.301 38.487 -0.206 0.000 1.140 194 N HN 0.480 nan 8.380 nan 0.000 0.488 195 L N 0.587 121.417 121.223 -0.655 0.000 2.256 195 L HA 0.823 5.168 4.340 0.009 0.000 0.261 195 L C 1.211 177.900 176.870 -0.301 0.000 1.022 195 L CA -0.823 53.720 54.840 -0.495 0.000 0.828 195 L CB 1.385 43.096 42.059 -0.579 0.000 1.374 195 L HN 0.697 nan 8.230 nan 0.000 0.436 196 G N 0.696 109.493 108.800 -0.006 0.000 2.496 196 G HA2 -0.235 3.731 3.960 0.009 0.000 0.243 196 G HA3 -0.235 3.731 3.960 0.009 0.000 0.243 196 G C -0.392 174.589 174.900 0.135 0.000 1.176 196 G CA -0.056 45.131 45.100 0.144 0.000 0.940 196 G HN 0.732 nan 8.290 nan 0.000 0.573 197 E N 0.985 121.285 120.200 0.166 0.000 2.089 197 E HA 0.417 4.772 4.350 0.009 0.000 0.284 197 E C 0.137 176.835 176.600 0.163 0.000 1.023 197 E CA -0.445 56.058 56.400 0.171 0.000 0.819 197 E CB 0.164 29.982 29.700 0.197 0.000 1.076 197 E HN 0.646 nan 8.360 nan 0.000 0.396 198 H N 3.481 122.597 119.070 0.076 0.000 2.848 198 H HA 0.226 4.789 4.556 0.011 0.000 0.341 198 H C 1.079 176.447 175.328 0.067 0.000 1.060 198 H CA 1.715 57.795 56.048 0.054 0.000 1.444 198 H CB 0.902 30.687 29.762 0.039 0.000 1.446 198 H HN 0.772 nan 8.280 nan 0.000 0.583 199 G N 3.470 111.891 108.800 -0.632 0.000 2.234 199 G HA2 -0.328 3.638 3.960 0.009 0.000 0.235 199 G HA3 -0.328 3.638 3.960 0.009 0.000 0.235 199 G C 0.655 175.481 174.900 -0.123 0.000 0.997 199 G CA 0.511 45.353 45.100 -0.430 0.000 0.623 199 G HN 0.804 nan 8.290 nan 0.000 0.514 200 N N -1.082 117.604 118.700 -0.023 0.000 2.552 200 N HA -0.006 4.739 4.740 0.009 0.000 0.208 200 N C 1.854 177.441 175.510 0.128 0.000 1.743 200 N CA 0.699 53.786 53.050 0.062 0.000 1.416 200 N CB -0.435 38.099 38.487 0.078 0.000 0.846 200 N HN 0.488 nan 8.380 nan 0.000 0.860 201 S N 1.387 117.217 115.700 0.218 0.000 2.805 201 S HA -0.033 4.442 4.470 0.009 0.000 0.230 201 S C 0.336 175.080 174.600 0.241 0.000 0.968 201 S CA 0.068 58.414 58.200 0.243 0.000 0.976 201 S CB -0.729 62.656 63.200 0.307 0.000 0.787 201 S HN 0.432 nan 8.310 nan 0.000 0.533 202 Q N 1.102 121.020 119.800 0.196 0.000 2.394 202 Q HA 0.568 4.914 4.340 0.009 0.000 0.248 202 Q C -0.343 175.803 176.000 0.242 0.000 0.992 202 Q CA -0.699 55.219 55.803 0.192 0.000 0.888 202 Q CB -0.113 28.671 28.738 0.077 0.000 1.257 202 Q HN 0.536 nan 8.270 nan 0.000 0.462 203 F N -2.349 117.591 119.950 -0.016 0.000 2.626 203 F HA 0.687 5.221 4.527 0.011 0.000 0.311 203 F C -1.297 174.418 175.800 -0.141 0.000 1.088 203 F CA -1.915 56.053 58.000 -0.054 0.000 0.949 203 F CB 0.752 39.738 39.000 -0.023 0.000 1.322 203 F HN 0.317 nan 8.300 nan 0.000 0.461 204 V N 2.397 122.162 119.914 -0.250 0.000 2.470 204 V HA 0.476 4.602 4.120 0.009 0.000 0.276 204 V C 0.654 176.454 176.094 -0.490 0.000 1.040 204 V CA -0.154 61.777 62.300 -0.615 0.000 1.008 204 V CB 0.535 31.605 31.823 -1.255 0.000 0.990 204 V HN 1.036 nan 8.190 nan 0.000 0.477 205 A N 5.245 127.814 122.820 -0.420 0.000 2.922 205 A HA 0.221 4.546 4.320 0.009 0.000 0.298 205 A C 0.711 178.261 177.584 -0.057 0.000 1.588 205 A CA -0.408 51.570 52.037 -0.099 0.000 1.288 205 A CB -0.626 18.320 19.000 -0.090 0.000 1.130 205 A HN 1.023 nan 8.150 nan 0.000 0.557 206 W N 1.302 122.651 121.300 0.081 0.000 2.387 206 W HA -0.233 4.432 4.660 0.009 0.000 0.272 206 W C 2.393 178.930 176.519 0.030 0.000 1.224 206 W CA 1.165 58.537 57.345 0.046 0.000 1.210 206 W CB 0.131 29.627 29.460 0.060 0.000 1.125 206 W HN 0.784 nan 8.180 nan 0.000 0.572 207 S N -0.634 115.216 115.700 0.251 0.000 2.555 207 S HA -0.120 4.355 4.470 0.009 0.000 0.230 207 S C 1.546 176.206 174.600 0.100 0.000 0.978 207 S CA 1.329 59.624 58.200 0.158 0.000 0.934 207 S CB -0.712 62.570 63.200 0.136 0.000 0.766 207 S HN 0.276 nan 8.310 nan 0.000 0.533 208 T N -1.450 113.145 114.554 0.069 0.000 3.001 208 T HA 0.354 4.709 4.350 0.009 0.000 0.251 208 T C 0.327 174.985 174.700 -0.069 0.000 1.040 208 T CA -0.178 61.919 62.100 -0.004 0.000 0.985 208 T CB -0.171 68.692 68.868 -0.007 0.000 1.011 208 T HN 0.141 nan 8.240 nan 0.000 0.509 209 V N 2.664 122.581 119.914 0.005 0.000 2.455 209 V HA 0.445 4.571 4.120 0.009 0.000 0.273 209 V C 0.146 176.243 176.094 0.004 0.000 1.045 209 V CA -0.527 61.778 62.300 0.009 0.000 0.976 209 V CB 0.215 32.157 31.823 0.198 0.000 0.993 209 V HN 0.379 nan 8.190 nan 0.000 0.475 210 R N 3.337 123.799 120.500 -0.063 0.000 2.670 210 R HA 0.819 5.165 4.340 0.009 0.000 0.289 210 R C -1.322 174.898 176.300 -0.133 0.000 0.965 210 R CA -0.733 55.316 56.100 -0.085 0.000 0.899 210 R CB 2.461 32.714 30.300 -0.078 0.000 1.173 210 R HN 0.621 nan 8.270 nan 0.000 0.456 211 V N 0.216 120.011 119.914 -0.198 0.000 2.623 211 V HA 0.401 4.527 4.120 0.009 0.000 0.304 211 V C 0.338 176.285 176.094 -0.246 0.000 1.054 211 V CA -1.181 60.944 62.300 -0.290 0.000 0.882 211 V CB 1.615 33.072 31.823 -0.610 0.000 1.002 211 V HN 0.918 nan 8.190 nan 0.000 0.424 212 M N 3.223 122.721 119.600 -0.170 0.000 2.302 212 M HA -0.215 4.270 4.480 0.009 0.000 0.200 212 M C 1.361 177.610 176.300 -0.085 0.000 0.366 212 M CA 1.278 56.512 55.300 -0.110 0.000 0.440 212 M CB -1.412 31.121 32.600 -0.112 0.000 1.475 212 M HN 1.903 nan 8.290 nan 0.000 0.905 213 G N -1.389 107.365 108.800 -0.077 0.000 2.245 213 G HA2 -0.263 3.702 3.960 0.009 0.000 0.264 213 G HA3 -0.263 3.702 3.960 0.009 0.000 0.264 213 G C -0.001 174.865 174.900 -0.057 0.000 0.985 213 G CA 0.657 45.723 45.100 -0.057 0.000 0.625 213 G HN 0.520 nan 8.290 nan 0.000 0.536 214 Q N 0.626 120.381 119.800 -0.075 0.000 2.274 214 Q HA 0.493 4.839 4.340 0.009 0.000 0.260 214 Q C -2.635 173.323 176.000 -0.071 0.000 0.974 214 Q CA -2.039 53.726 55.803 -0.063 0.000 0.876 214 Q CB 1.946 30.647 28.738 -0.062 0.000 1.297 214 Q HN 0.184 nan 8.270 nan 0.000 0.446 215 P HA 0.115 nan 4.420 nan 0.000 0.268 215 P C 0.626 177.906 177.300 -0.032 0.000 1.204 215 P CA 0.113 63.199 63.100 -0.024 0.000 0.768 215 P CB 0.601 32.300 31.700 -0.000 0.000 0.842 216 I N 3.494 124.050 120.570 -0.024 0.000 2.614 216 I HA -0.192 3.984 4.170 0.009 0.000 0.258 216 I C 1.514 177.610 176.117 -0.035 0.000 1.189 216 I CA 1.091 62.368 61.300 -0.039 0.000 1.462 216 I CB 0.233 38.232 38.000 -0.002 0.000 1.092 216 I HN 0.076 nan 8.210 nan 0.000 0.442 217 V N 0.726 120.635 119.914 -0.009 0.000 2.407 217 V HA -0.285 3.840 4.120 0.009 0.000 0.248 217 V C 2.400 178.480 176.094 -0.023 0.000 1.055 217 V CA 2.458 64.743 62.300 -0.024 0.000 1.049 217 V CB -0.792 31.046 31.823 0.026 0.000 0.662 217 V HN 0.488 nan 8.190 nan 0.000 0.455 218 T N 0.824 115.372 114.554 -0.010 0.000 2.708 218 T HA -0.121 4.235 4.350 0.009 0.000 0.266 218 T C 1.815 176.512 174.700 -0.005 0.000 1.037 218 T CA 1.673 63.768 62.100 -0.007 0.000 1.146 218 T CB -0.299 68.565 68.868 -0.006 0.000 0.865 218 T HN 0.377 nan 8.240 nan 0.000 0.435 219 L N 0.898 122.120 121.223 -0.001 0.000 2.141 219 L HA 0.021 4.367 4.340 0.009 0.000 0.209 219 L C 3.057 179.940 176.870 0.021 0.000 1.094 219 L CA 0.980 55.839 54.840 0.031 0.000 0.763 219 L CB -0.890 41.217 42.059 0.080 0.000 0.908 219 L HN 0.204 nan 8.230 nan 0.000 0.437 220 A N 0.395 123.205 122.820 -0.018 0.000 1.877 220 A HA -0.222 4.104 4.320 0.009 0.000 0.216 220 A C 1.962 179.521 177.584 -0.042 0.000 1.186 220 A CA 1.934 53.937 52.037 -0.058 0.000 0.620 220 A CB -0.537 18.383 19.000 -0.134 0.000 0.822 220 A HN 0.351 nan 8.150 nan 0.000 0.443 221 D N 0.277 120.659 120.400 -0.031 0.000 2.221 221 D HA 0.057 4.702 4.640 0.009 0.000 0.204 221 D C 1.246 177.538 176.300 -0.013 0.000 0.982 221 D CA 1.125 55.112 54.000 -0.021 0.000 0.857 221 D CB -0.384 40.408 40.800 -0.013 0.000 0.934 221 D HN 0.491 nan 8.370 nan 0.000 0.475 226 D N 7.136 127.473 120.400 -0.106 0.000 2.443 226 D HA 0.374 5.019 4.640 0.009 0.000 0.221 226 D C 0.928 177.137 176.300 -0.153 0.000 1.097 226 D CA -0.182 53.753 54.000 -0.108 0.000 0.865 226 D CB 0.952 41.712 40.800 -0.068 0.000 1.034 226 D HN 0.566 nan 8.370 nan 0.000 0.511 227 L N 2.685 123.742 121.223 -0.277 0.000 2.127 227 L HA -0.145 4.201 4.340 0.009 0.000 0.211 227 L C 2.270 179.036 176.870 -0.172 0.000 1.089 227 L CA 1.193 55.730 54.840 -0.506 0.000 0.757 227 L CB -0.355 41.111 42.059 -0.989 0.000 0.899 227 L HN 0.440 nan 8.230 nan 0.000 0.434 228 A N 0.130 122.916 122.820 -0.057 0.000 1.930 228 A HA -0.116 4.210 4.320 0.009 0.000 0.217 228 A C 2.569 180.206 177.584 0.088 0.000 1.175 228 A CA 1.545 53.625 52.037 0.071 0.000 0.627 228 A CB -0.538 18.490 19.000 0.046 0.000 0.815 228 A HN 0.388 nan 8.150 nan 0.000 0.443 229 A N 0.036 122.880 122.820 0.040 0.000 1.902 229 A HA -0.092 4.233 4.320 0.009 0.000 0.217 229 A C 2.102 179.734 177.584 0.079 0.000 1.181 229 A CA 1.544 53.608 52.037 0.045 0.000 0.623 229 A CB -0.601 18.403 19.000 0.007 0.000 0.818 229 A HN 0.497 nan 8.150 nan 0.000 0.443 230 I N -0.704 119.925 120.570 0.099 0.000 2.226 230 I HA -0.253 3.922 4.170 0.009 0.000 0.245 230 I C 2.539 178.808 176.117 0.253 0.000 1.100 230 I CA 1.591 62.997 61.300 0.177 0.000 1.374 230 I CB -0.380 37.764 38.000 0.241 0.000 1.057 230 I HN 0.417 nan 8.210 nan 0.000 0.413 231 E N 0.587 120.989 120.200 0.338 0.000 2.110 231 E HA -0.263 4.093 4.350 0.009 0.000 0.193 231 E C 2.380 179.075 176.600 0.159 0.000 0.988 231 E CA 1.572 58.146 56.400 0.289 0.000 0.804 231 E CB -0.068 29.842 29.700 0.350 0.000 0.745 231 E HN 0.606 nan 8.360 nan 0.000 0.458 232 E N 1.269 121.550 120.200 0.135 0.000 2.051 232 E HA -0.273 4.082 4.350 0.009 0.000 0.192 232 E C 1.749 178.397 176.600 0.080 0.000 0.991 232 E CA 1.656 58.117 56.400 0.102 0.000 0.799 232 E CB -0.704 nan 29.700 nan 0.000 0.748 232 E HN 0.207 nan 8.360 nan 0.000 0.449 233 E N 0.311 120.557 120.200 0.076 0.000 2.118 233 E HA -0.033 4.322 4.350 0.009 0.000 0.195 233 E C 2.117 178.738 176.600 0.035 0.000 0.992 233 E CA 1.755 58.189 56.400 0.056 0.000 0.804 233 E CB -0.468 29.267 29.700 0.058 0.000 0.741 233 E HN 0.502 nan 8.360 nan 0.000 0.458 234 A N 0.358 123.202 122.820 0.039 0.000 1.873 234 A HA -0.087 4.239 4.320 0.009 0.000 0.215 234 A C 2.539 180.087 177.584 -0.060 0.000 1.186 234 A CA 2.597 54.636 52.037 0.003 0.000 0.616 234 A CB -1.054 17.956 19.000 0.016 0.000 0.823 234 A HN 0.346 nan 8.150 nan 0.000 0.442 235 R N -0.184 120.274 120.500 -0.070 0.000 2.066 235 R HA -0.104 4.241 4.340 0.009 0.000 0.232 235 R C 2.363 178.467 176.300 -0.326 0.000 1.131 235 R CA 2.365 58.343 56.100 -0.203 0.000 0.955 235 R CB -1.454 nan 30.300 nan 0.000 0.851 235 R HN 0.524 nan 8.270 nan 0.000 0.432 236 K N 0.132 120.487 120.400 -0.075 0.000 2.152 236 K HA -0.063 4.262 4.320 0.009 0.000 0.206 236 K C 2.446 179.046 176.600 -0.000 0.000 1.048 236 K CA 1.497 57.819 56.287 0.058 0.000 0.933 236 K CB -1.405 31.159 32.500 0.107 0.000 0.721 236 K HN 0.724 nan 8.250 nan 0.000 0.447 237 G N -0.302 108.468 108.800 -0.050 0.000 2.446 237 G HA2 -0.161 3.805 3.960 0.009 0.000 0.217 237 G HA3 -0.161 3.805 3.960 0.009 0.000 0.217 237 G C 1.780 176.642 174.900 -0.063 0.000 1.168 237 G CA 0.953 46.032 45.100 -0.035 0.000 0.771 237 G HN 0.631 nan 8.290 nan 0.000 0.551 238 G N 0.188 108.884 108.800 -0.173 0.000 2.422 238 G HA2 -0.095 3.871 3.960 0.009 0.000 0.218 238 G HA3 -0.095 3.871 3.960 0.009 0.000 0.218 238 G C 1.569 176.407 174.900 -0.103 0.000 1.146 238 G CA 0.755 45.742 45.100 -0.187 0.000 0.769 238 G HN 0.310 nan 8.290 nan 0.000 0.547 239 F N 1.658 121.616 119.950 0.013 0.000 2.186 239 F HA 0.027 4.560 4.527 0.010 0.000 0.299 239 F C 2.991 178.791 175.800 0.001 0.000 1.090 239 F CA 1.250 59.255 58.000 0.008 0.000 1.307 239 F CB -1.103 37.904 39.000 0.012 0.000 1.019 239 F HN 0.035 nan 8.300 nan 0.000 0.489 240 T N -0.186 114.471 114.554 0.172 0.000 2.788 240 T HA -0.119 4.237 4.350 0.009 0.000 0.268 240 T C 2.316 177.045 174.700 0.048 0.000 1.044 240 T CA 1.363 63.519 62.100 0.093 0.000 1.139 240 T CB -0.633 68.272 68.868 0.061 0.000 0.867 240 T HN 0.057 nan 8.240 nan 0.000 0.454 241 V N 1.404 121.334 119.914 0.026 0.000 2.307 241 V HA -0.103 4.022 4.120 0.009 0.000 0.245 241 V C 2.494 178.565 176.094 -0.038 0.000 1.045 241 V CA 1.425 63.712 62.300 -0.023 0.000 1.024 241 V CB -0.720 31.080 31.823 -0.039 0.000 0.651 241 V HN 0.401 nan 8.190 nan 0.000 0.449 242 L N 0.227 121.465 121.223 0.026 0.000 2.017 242 L HA -0.202 4.144 4.340 0.009 0.000 0.208 242 L C 2.458 179.351 176.870 0.038 0.000 1.073 242 L CA 2.150 57.018 54.840 0.046 0.000 0.745 242 L CB -0.666 41.474 42.059 0.135 0.000 0.894 242 L HN 0.428 nan 8.230 nan 0.000 0.432 243 N N -0.023 118.712 118.700 0.059 0.000 2.120 243 N HA -0.138 4.607 4.740 0.009 0.000 0.188 243 N C 1.712 177.229 175.510 0.013 0.000 1.024 243 N CA 1.528 54.600 53.050 0.037 0.000 0.852 243 N CB -0.129 38.385 38.487 0.045 0.000 1.003 243 N HN 0.234 nan 8.380 nan 0.000 0.424 244 G N -0.837 107.962 108.800 -0.001 0.000 2.539 244 G HA2 -0.079 3.886 3.960 0.009 0.000 0.215 244 G HA3 -0.079 3.886 3.960 0.009 0.000 0.215 244 G C 1.499 176.371 174.900 -0.045 0.000 1.141 244 G CA 0.265 45.356 45.100 -0.015 0.000 0.806 244 G HN 0.314 nan 8.290 nan 0.000 0.533 245 K N -1.048 119.290 120.400 -0.104 0.000 2.399 245 K HA 0.305 4.630 4.320 0.009 0.000 0.196 245 K C 1.548 178.052 176.600 -0.160 0.000 1.117 245 K CA 0.805 56.959 56.287 -0.222 0.000 0.965 245 K CB 0.315 32.534 32.500 -0.468 0.000 0.983 245 K HN 0.266 nan 8.250 nan 0.000 0.531 246 G N 0.379 109.143 108.800 -0.060 0.000 2.175 246 G HA2 -0.267 3.699 3.960 0.009 0.000 0.244 246 G HA3 -0.267 3.699 3.960 0.009 0.000 0.244 246 G C -0.314 174.707 174.900 0.201 0.000 0.982 246 G CA 0.662 45.819 45.100 0.095 0.000 0.641 246 G HN 0.456 nan 8.290 nan 0.000 0.527 247 Y N -2.707 117.597 120.300 0.006 0.000 2.889 247 Y HA 0.595 5.150 4.550 0.007 0.000 0.379 247 Y C -0.515 175.369 175.900 -0.027 0.000 1.179 247 Y CA -0.560 57.535 58.100 -0.007 0.000 1.178 247 Y CB 0.282 38.726 38.460 -0.026 0.000 1.460 247 Y HN 0.978 nan 8.280 nan 0.000 0.472 248 T N -0.912 113.665 114.554 0.038 0.000 2.887 248 T HA 0.721 5.077 4.350 0.009 0.000 0.288 248 T C -0.047 174.666 174.700 0.020 0.000 1.021 248 T CA 0.089 62.152 62.100 -0.062 0.000 1.000 248 T CB 1.739 70.595 68.868 -0.020 0.000 1.034 248 T HN 1.563 nan 8.240 nan 0.000 0.467 249 S N 1.235 116.852 115.700 -0.138 0.000 3.552 249 S HA 0.100 4.576 4.470 0.009 0.000 0.251 249 S C 1.188 175.669 174.600 -0.198 0.000 1.119 249 S CA -0.287 57.806 58.200 -0.178 0.000 0.830 249 S CB -0.633 62.397 63.200 -0.282 0.000 0.946 249 S HN 0.630 nan 8.310 nan 0.000 0.470 250 Y N 3.323 123.655 120.300 0.053 0.000 2.145 250 Y HA 0.182 4.739 4.550 0.011 0.000 0.286 250 Y C 2.932 178.840 175.900 0.013 0.000 1.145 250 Y CA 0.919 59.034 58.100 0.026 0.000 1.148 250 Y CB -1.377 37.091 38.460 0.013 0.000 0.981 250 Y HN 0.446 nan 8.280 nan 0.000 0.507 251 G N -0.428 108.449 108.800 0.128 0.000 2.491 251 G HA2 -0.266 3.700 3.960 0.009 0.000 0.218 251 G HA3 -0.266 3.700 3.960 0.009 0.000 0.218 251 G C 1.958 176.880 174.900 0.037 0.000 1.180 251 G CA 1.499 46.641 45.100 0.069 0.000 0.774 251 G HN 0.356 nan 8.290 nan 0.000 0.562 252 V N 1.064 120.988 119.914 0.018 0.000 2.453 252 V HA 0.119 4.244 4.120 0.009 0.000 0.247 252 V C 3.195 179.290 176.094 0.002 0.000 1.048 252 V CA 2.129 64.425 62.300 -0.005 0.000 1.049 252 V CB -0.481 31.335 31.823 -0.012 0.000 0.672 252 V HN 0.456 nan 8.190 nan 0.000 0.457 253 A N -0.635 122.197 122.820 0.019 0.000 1.908 253 A HA -0.228 4.098 4.320 0.009 0.000 0.218 253 A C 2.323 179.929 177.584 0.036 0.000 1.181 253 A CA 2.680 54.734 52.037 0.028 0.000 0.627 253 A CB -1.128 17.906 19.000 0.056 0.000 0.818 253 A HN 0.543 nan 8.150 nan 0.000 0.445 254 T N -0.045 114.539 114.554 0.050 0.000 2.821 254 T HA -0.095 4.261 4.350 0.009 0.000 0.267 254 T C 2.237 176.948 174.700 0.019 0.000 1.046 254 T CA 1.492 63.615 62.100 0.039 0.000 1.139 254 T CB -0.292 68.603 68.868 0.045 0.000 0.871 254 T HN 0.492 nan 8.240 nan 0.000 0.454 255 S N 1.529 117.234 115.700 0.009 0.000 2.353 255 S HA -0.120 4.356 4.470 0.009 0.000 0.222 255 S C 2.605 177.201 174.600 -0.005 0.000 1.035 255 S CA 1.163 59.360 58.200 -0.005 0.000 1.025 255 S CB -0.660 62.525 63.200 -0.026 0.000 0.902 255 S HN 0.618 nan 8.310 nan 0.000 0.440 256 A N 1.245 124.061 122.820 -0.007 0.000 1.908 256 A HA -0.073 4.252 4.320 0.009 0.000 0.218 256 A C 2.099 179.685 177.584 0.004 0.000 1.181 256 A CA 1.368 53.401 52.037 -0.007 0.000 0.627 256 A CB -0.776 18.217 19.000 -0.011 0.000 0.818 256 A HN 0.493 nan 8.150 nan 0.000 0.445 257 I N -0.962 119.615 120.570 0.012 0.000 2.226 257 I HA -0.266 3.910 4.170 0.009 0.000 0.245 257 I C 2.700 178.825 176.117 0.015 0.000 1.100 257 I CA 1.743 63.054 61.300 0.019 0.000 1.374 257 I CB -0.286 37.730 38.000 0.026 0.000 1.057 257 I HN 0.405 nan 8.210 nan 0.000 0.413 258 R N 1.498 122.005 120.500 0.011 0.000 2.081 258 R HA -0.157 4.189 4.340 0.009 0.000 0.235 258 R C 2.309 178.615 176.300 0.010 0.000 1.131 258 R CA 1.579 57.685 56.100 0.010 0.000 0.960 258 R CB -0.232 30.073 30.300 0.009 0.000 0.856 258 R HN 0.285 nan 8.270 nan 0.000 0.436 259 I N 0.923 121.498 120.570 0.008 0.000 2.179 259 I HA -0.233 3.942 4.170 0.009 0.000 0.242 259 I C 2.626 178.748 176.117 0.008 0.000 1.088 259 I CA 1.307 62.611 61.300 0.008 0.000 1.357 259 I CB -0.460 37.542 38.000 0.004 0.000 1.051 259 I HN 0.311 nan 8.210 nan 0.000 0.409 260 A N 0.893 123.717 122.820 0.008 0.000 1.908 260 A HA -0.242 4.084 4.320 0.009 0.000 0.218 260 A C 2.306 179.894 177.584 0.006 0.000 1.181 260 A CA 1.809 53.850 52.037 0.007 0.000 0.627 260 A CB -0.463 18.542 19.000 0.009 0.000 0.818 260 A HN 0.353 nan 8.150 nan 0.000 0.445 261 K N -0.446 119.959 120.400 0.009 0.000 2.103 261 K HA 0.064 4.390 4.320 0.009 0.000 0.204 261 K C 2.282 178.890 176.600 0.012 0.000 1.052 261 K CA 0.898 57.191 56.287 0.009 0.000 0.945 261 K CB -0.277 32.230 32.500 0.011 0.000 0.722 261 K HN 0.433 nan 8.250 nan 0.000 0.443 262 A N 1.048 123.877 122.820 0.015 0.000 1.902 262 A HA -0.130 4.195 4.320 0.009 0.000 0.217 262 A C 2.344 179.940 177.584 0.020 0.000 1.181 262 A CA 1.417 53.467 52.037 0.022 0.000 0.623 262 A CB -0.657 18.355 19.000 0.021 0.000 0.818 262 A HN 0.053 nan 8.150 nan 0.000 0.443 263 V N 0.181 120.101 119.914 0.010 0.000 2.237 263 V HA -0.334 3.791 4.120 0.009 0.000 0.245 263 V C 2.678 178.773 176.094 0.002 0.000 1.046 263 V CA 2.328 64.630 62.300 0.003 0.000 1.007 263 V CB -0.793 31.030 31.823 -0.000 0.000 0.638 263 V HN 0.588 nan 8.190 nan 0.000 0.445 264 M N 0.140 119.738 119.600 -0.003 0.000 2.202 264 M HA -0.149 4.337 4.480 0.009 0.000 0.262 264 M C 2.089 178.389 176.300 0.001 0.000 1.063 264 M CA 2.112 57.407 55.300 -0.009 0.000 1.097 264 M CB -0.584 32.006 32.600 -0.017 0.000 1.382 264 M HN 0.403 nan 8.290 nan 0.000 0.413 265 A N -0.706 122.121 122.820 0.012 0.000 2.251 265 A HA -0.021 4.305 4.320 0.009 0.000 0.209 265 A C 0.560 178.168 177.584 0.040 0.000 1.187 265 A CA 0.410 52.459 52.037 0.019 0.000 0.823 265 A CB -0.309 18.702 19.000 0.018 0.000 0.846 265 A HN 0.543 nan 8.150 nan 0.000 0.486 266 D N -1.857 118.577 120.400 0.056 0.000 2.697 266 D HA -0.210 4.436 4.640 0.009 0.000 0.238 266 D C 0.953 177.378 176.300 0.208 0.000 1.152 266 D CA 0.852 54.922 54.000 0.118 0.000 0.666 266 D CB -1.270 39.600 40.800 0.115 0.000 1.037 266 D HN 0.495 nan 8.370 nan 0.000 0.423 267 A N 0.871 123.779 122.820 0.147 0.000 1.969 267 A HA -0.090 4.235 4.320 0.009 0.000 0.218 267 A C 1.190 178.918 177.584 0.239 0.000 1.169 267 A CA 1.770 53.888 52.037 0.135 0.000 0.635 267 A CB -0.293 18.750 19.000 0.072 0.000 0.810 267 A HN 0.806 nan 8.150 nan 0.000 0.445 268 H N -2.180 116.889 119.070 -0.001 0.000 2.886 268 H HA -0.162 4.399 4.556 0.008 0.000 0.294 268 H C 0.412 175.742 175.328 0.002 0.000 1.246 268 H CA -0.072 55.975 56.048 -0.001 0.000 1.142 268 H CB -1.909 27.851 29.762 -0.004 0.000 1.358 268 H HN 0.738 nan 8.280 nan 0.000 0.406 269 A N 1.396 124.274 122.820 0.096 0.000 2.327 269 A HA 0.330 4.656 4.320 0.009 0.000 0.283 269 A C 0.558 178.167 177.584 0.043 0.000 1.127 269 A CA -0.451 51.623 52.037 0.061 0.000 0.810 269 A CB 0.760 19.787 19.000 0.045 0.000 1.066 269 A HN 0.448 nan 8.150 nan 0.000 0.492 270 E N 2.079 122.306 120.200 0.044 0.000 2.152 270 E HA 0.503 4.859 4.350 0.009 0.000 0.285 270 E C -1.399 175.227 176.600 0.043 0.000 1.043 270 E CA -0.075 56.348 56.400 0.038 0.000 0.839 270 E CB 0.308 30.040 29.700 0.054 0.000 1.069 270 E HN 0.570 nan 8.360 nan 0.000 0.399 271 L N 3.865 125.099 121.223 0.019 0.000 2.409 271 L HA 0.382 4.727 4.340 0.009 0.000 0.262 271 L C -0.639 176.220 176.870 -0.018 0.000 0.992 271 L CA -1.168 53.685 54.840 0.022 0.000 0.817 271 L CB 2.074 44.143 42.059 0.016 0.000 1.350 271 L HN 0.331 nan 8.230 nan 0.000 0.411 272 V N 4.573 124.476 119.914 -0.019 0.000 2.372 272 V HA 0.538 4.664 4.120 0.009 0.000 0.261 272 V C -0.252 175.821 176.094 -0.036 0.000 1.055 272 V CA -0.088 62.161 62.300 -0.086 0.000 0.930 272 V CB 0.999 32.762 31.823 -0.101 0.000 1.031 272 V HN 0.509 nan 8.190 nan 0.000 0.479 273 V N 3.418 123.321 119.914 -0.019 0.000 3.141 273 V HA 0.698 4.823 4.120 0.009 0.000 0.312 273 V C 0.030 176.150 176.094 0.044 0.000 1.157 273 V CA -0.642 61.664 62.300 0.010 0.000 1.041 273 V CB 1.770 33.607 31.823 0.023 0.000 1.071 273 V HN 0.716 nan 8.190 nan 0.000 0.441 274 S N 2.270 118.015 115.700 0.075 0.000 2.422 274 S HA 0.494 4.970 4.470 0.009 0.000 0.283 274 S C -0.204 174.540 174.600 0.240 0.000 1.163 274 S CA -0.104 58.186 58.200 0.151 0.000 1.054 274 S CB -1.334 61.954 63.200 0.148 0.000 0.967 274 S HN 1.156 nan 8.310 nan 0.000 0.499 275 N N 2.730 121.515 118.700 0.142 0.000 2.455 275 N HA 0.427 5.173 4.740 0.009 0.000 0.278 275 N C -1.127 174.160 175.510 -0.373 0.000 1.291 275 N CA -1.230 51.808 53.050 -0.019 0.000 0.780 275 N CB 1.053 39.529 38.487 -0.018 0.000 1.520 275 N HN 0.412 nan 8.380 nan 0.000 0.486 276 R N 1.206 121.256 120.500 -0.751 0.000 2.204 276 R HA 0.310 4.655 4.340 0.009 0.000 0.341 276 R C -0.624 175.466 176.300 -0.351 0.000 1.035 276 R CA -0.582 55.083 56.100 -0.725 0.000 0.887 276 R CB 0.438 30.152 30.300 -0.976 0.000 1.114 276 R HN 0.594 nan 8.270 nan 0.000 0.473 277 R N 2.623 122.961 120.500 -0.269 0.000 2.490 277 R HA 0.078 4.423 4.340 0.009 0.000 0.278 277 R C 0.447 176.644 176.300 -0.171 0.000 1.069 277 R CA -0.702 55.270 56.100 -0.213 0.000 1.080 277 R CB 0.887 31.030 30.300 -0.261 0.000 1.030 277 R HN 0.634 nan 8.270 nan 0.000 0.491 278 D N 1.999 122.319 120.400 -0.135 0.000 2.123 278 D HA -0.187 4.459 4.640 0.009 0.000 0.196 278 D C 1.022 177.266 176.300 -0.094 0.000 0.992 278 D CA 1.719 55.660 54.000 -0.098 0.000 0.833 278 D CB 0.094 40.848 40.800 -0.076 0.000 0.954 278 D HN 0.645 nan 8.370 nan 0.000 0.455 279 D N -0.085 120.248 120.400 -0.111 0.000 2.312 279 D HA -0.127 4.519 4.640 0.009 0.000 0.211 279 D C 1.872 178.113 176.300 -0.099 0.000 0.964 279 D CA 0.542 54.482 54.000 -0.099 0.000 0.877 279 D CB -0.074 40.656 40.800 -0.115 0.000 0.924 279 D HN 0.239 nan 8.370 nan 0.000 0.515 280 M N -0.374 119.153 119.600 -0.122 0.000 2.545 280 M HA 0.147 4.633 4.480 0.009 0.000 0.264 280 M C 1.902 178.156 176.300 -0.075 0.000 1.155 280 M CA 1.128 56.367 55.300 -0.101 0.000 1.162 280 M CB -0.186 32.337 32.600 -0.128 0.000 1.330 280 M HN 0.299 nan 8.290 nan 0.000 0.479 281 G N 1.366 110.113 108.800 -0.089 0.000 2.220 281 G HA2 -0.286 3.680 3.960 0.009 0.000 0.269 281 G HA3 -0.286 3.680 3.960 0.009 0.000 0.269 281 G C 0.205 175.060 174.900 -0.075 0.000 0.977 281 G CA 1.135 46.193 45.100 -0.071 0.000 0.634 281 G HN 0.434 nan 8.290 nan 0.000 0.539 282 M N -0.900 118.649 119.600 -0.084 0.000 2.761 282 M HA 0.803 5.288 4.480 0.009 0.000 0.305 282 M C -0.803 175.439 176.300 -0.096 0.000 1.235 282 M CA -2.395 52.867 55.300 -0.065 0.000 0.850 282 M CB 1.068 33.662 32.600 -0.011 0.000 1.744 282 M HN 0.059 nan 8.290 nan 0.000 0.480 283 Y N 2.623 122.862 120.300 -0.101 0.000 2.316 283 Y HA 0.561 5.116 4.550 0.008 0.000 0.331 283 Y C -0.613 175.277 175.900 -0.018 0.000 1.083 283 Y CA 0.095 58.159 58.100 -0.060 0.000 1.206 283 Y CB 0.625 39.043 38.460 -0.069 0.000 1.195 283 Y HN 0.583 nan 8.280 nan 0.000 0.497 284 L N -0.691 120.610 121.223 0.129 0.000 2.869 284 L HA 0.561 4.906 4.340 0.009 0.000 0.265 284 L C -0.783 176.151 176.870 0.107 0.000 1.011 284 L CA -1.296 53.615 54.840 0.117 0.000 0.913 284 L CB 1.237 43.353 42.059 0.095 0.000 1.490 284 L HN 0.218 nan 8.230 nan 0.000 0.410 285 S N 0.498 116.258 115.700 0.099 0.000 2.523 285 S HA 0.732 5.208 4.470 0.009 0.000 0.275 285 S C -1.272 173.382 174.600 0.090 0.000 1.281 285 S CA -0.022 58.217 58.200 0.065 0.000 1.050 285 S CB 0.088 63.300 63.200 0.020 0.000 0.937 285 S HN 0.670 nan 8.310 nan 0.000 0.492 286 Y N 3.224 123.449 120.300 -0.124 0.000 2.465 286 Y HA 0.287 4.843 4.550 0.009 0.000 0.323 286 Y C -2.783 172.978 175.900 -0.232 0.000 1.191 286 Y CA -1.751 56.231 58.100 -0.197 0.000 1.082 286 Y CB 1.400 39.776 38.460 -0.140 0.000 1.334 286 Y HN 0.423 nan 8.280 nan 0.000 0.449 287 P HA 0.315 nan 4.420 nan 0.000 0.265 287 P C -1.100 176.171 177.300 -0.047 0.000 1.187 287 P CA 0.631 63.539 63.100 -0.321 0.000 0.766 287 P CB 0.776 32.090 31.700 -0.642 0.000 0.820 288 A N 3.264 126.064 122.820 -0.033 0.000 2.594 288 A HA 0.617 4.942 4.320 0.009 0.000 0.291 288 A C -1.155 176.423 177.584 -0.010 0.000 1.105 288 A CA -0.601 51.435 52.037 -0.002 0.000 0.694 288 A CB 1.098 20.100 19.000 0.002 0.000 1.291 288 A HN 0.313 nan 8.150 nan 0.000 0.410 289 I N 2.489 123.049 120.570 -0.016 0.000 2.291 289 I HA 0.266 4.442 4.170 0.009 0.000 0.292 289 I C -0.340 175.745 176.117 -0.054 0.000 1.064 289 I CA -0.601 60.685 61.300 -0.023 0.000 1.269 289 I CB 0.111 38.096 38.000 -0.025 0.000 1.418 289 I HN 0.296 nan 8.210 nan 0.000 0.485 290 I N 5.368 125.917 120.570 -0.034 0.000 2.396 290 I HA 0.652 4.827 4.170 0.009 0.000 0.292 290 I C 0.828 176.904 176.117 -0.069 0.000 0.999 290 I CA -0.048 61.228 61.300 -0.041 0.000 1.310 290 I CB 1.111 39.106 38.000 -0.007 0.000 1.404 290 I HN 0.625 nan 8.210 nan 0.000 0.496 291 G N 4.762 113.504 108.800 -0.096 0.000 2.911 291 G HA2 0.354 4.319 3.960 0.009 0.000 0.299 291 G HA3 0.354 4.319 3.960 0.009 0.000 0.299 291 G C 0.392 175.266 174.900 -0.044 0.000 1.283 291 G CA -0.564 44.477 45.100 -0.099 0.000 0.805 291 G HN 0.497 nan 8.290 nan 0.000 0.548 292 R N -0.565 119.921 120.500 -0.022 0.000 2.189 292 R HA 0.003 4.349 4.340 0.009 0.000 0.223 292 R C 0.713 176.998 176.300 -0.026 0.000 1.092 292 R CA 1.339 57.430 56.100 -0.015 0.000 0.989 292 R CB 0.068 30.367 30.300 -0.001 0.000 0.876 292 R HN 0.433 nan 8.270 nan 0.000 0.457 293 D N -0.486 119.901 120.400 -0.021 0.000 2.340 293 D HA 0.140 4.785 4.640 0.009 0.000 0.217 293 D C 0.633 176.988 176.300 0.092 0.000 1.081 293 D CA 0.806 54.822 54.000 0.026 0.000 0.842 293 D CB 0.988 41.800 40.800 0.020 0.000 0.934 293 D HN 0.437 nan 8.370 nan 0.000 0.511 294 G N 0.555 109.377 108.800 0.036 0.000 2.466 294 G HA2 -0.273 3.692 3.960 0.009 0.000 0.218 294 G HA3 -0.273 3.692 3.960 0.009 0.000 0.218 294 G C -0.206 174.720 174.900 0.043 0.000 1.237 294 G CA -0.400 44.740 45.100 0.066 0.000 0.954 294 G HN 0.090 nan 8.290 nan 0.000 0.580 295 V N 2.108 122.068 119.914 0.078 0.000 2.450 295 V HA 0.255 4.381 4.120 0.009 0.000 0.281 295 V C 1.747 177.807 176.094 -0.056 0.000 1.019 295 V CA 0.926 63.236 62.300 0.015 0.000 1.062 295 V CB 0.723 32.567 31.823 0.035 0.000 0.979 295 V HN 0.600 nan 8.190 nan 0.000 0.477 296 L N 4.063 125.218 121.223 -0.113 0.000 2.463 296 L HA 0.511 4.857 4.340 0.009 0.000 0.219 296 L C 0.854 177.649 176.870 -0.125 0.000 1.088 296 L CA 0.745 55.483 54.840 -0.171 0.000 0.849 296 L CB 0.114 42.003 42.059 -0.283 0.000 1.012 296 L HN 0.779 nan 8.230 nan 0.000 0.468 297 A N -0.292 122.478 122.820 -0.084 0.000 2.586 297 A HA 0.566 4.892 4.320 0.009 0.000 0.291 297 A C -1.331 176.231 177.584 -0.036 0.000 1.062 297 A CA -0.667 51.336 52.037 -0.057 0.000 0.666 297 A CB 1.105 20.082 19.000 -0.039 0.000 1.281 297 A HN 0.047 nan 8.150 nan 0.000 0.421 298 E N 0.174 120.357 120.200 -0.029 0.000 2.227 298 E HA 0.630 4.985 4.350 0.009 0.000 0.268 298 E C 0.002 176.616 176.600 0.023 0.000 0.990 298 E CA -0.461 55.931 56.400 -0.013 0.000 0.856 298 E CB 1.713 31.381 29.700 -0.052 0.000 1.159 298 E HN 0.779 nan 8.360 nan 0.000 0.401 299 T N -1.813 112.791 114.554 0.083 0.000 2.949 299 T HA 0.532 4.888 4.350 0.009 0.000 0.287 299 T C -0.214 174.597 174.700 0.184 0.000 1.034 299 T CA -0.808 61.349 62.100 0.096 0.000 1.018 299 T CB 1.573 70.466 68.868 0.043 0.000 1.135 299 T HN 0.246 nan 8.240 nan 0.000 0.532 300 T N 2.119 116.756 114.554 0.138 0.000 2.930 300 T HA 0.481 4.836 4.350 0.009 0.000 0.313 300 T C -0.432 174.347 174.700 0.132 0.000 1.019 300 T CA -0.591 61.600 62.100 0.153 0.000 1.004 300 T CB 0.199 69.113 68.868 0.077 0.000 0.987 300 T HN 0.495 nan 8.240 nan 0.000 0.456 301 L N 2.634 123.963 121.223 0.177 0.000 2.307 301 L HA 0.481 4.826 4.340 0.009 0.000 0.282 301 L C 0.029 176.964 176.870 0.108 0.000 1.051 301 L CA -0.967 53.923 54.840 0.083 0.000 0.804 301 L CB 1.008 43.040 42.059 -0.045 0.000 1.197 301 L HN 0.511 nan 8.230 nan 0.000 0.431 302 D N 4.932 125.381 120.400 0.082 0.000 2.494 302 D HA 0.319 4.965 4.640 0.009 0.000 0.217 302 D C -0.050 176.301 176.300 0.085 0.000 1.153 302 D CA 0.031 54.077 54.000 0.077 0.000 0.954 302 D CB 0.823 41.658 40.800 0.059 0.000 1.034 302 D HN 0.255 nan 8.370 nan 0.000 0.518 303 L N 1.098 122.382 121.223 0.103 0.000 2.421 303 L HA 0.233 4.579 4.340 0.009 0.000 0.263 303 L C 1.703 178.631 176.870 0.097 0.000 1.122 303 L CA -0.670 54.239 54.840 0.116 0.000 0.804 303 L CB 0.840 42.993 42.059 0.156 0.000 1.150 303 L HN 0.241 nan 8.230 nan 0.000 0.457 304 T N -3.073 111.542 114.554 0.101 0.000 2.667 304 T HA 0.029 4.385 4.350 0.009 0.000 0.305 304 T C 1.270 176.007 174.700 0.062 0.000 1.022 304 T CA 0.010 62.156 62.100 0.077 0.000 0.995 304 T CB 0.596 69.513 68.868 0.082 0.000 1.026 304 T HN 0.807 nan 8.240 nan 0.000 0.527 305 T N -1.611 112.968 114.554 0.041 0.000 2.857 305 T HA -0.079 4.277 4.350 0.009 0.000 0.266 305 T C 1.476 176.180 174.700 0.007 0.000 1.048 305 T CA 1.084 63.199 62.100 0.024 0.000 1.139 305 T CB -0.514 68.364 68.868 0.016 0.000 0.874 305 T HN 0.603 nan 8.240 nan 0.000 0.455 306 D N 1.509 121.913 120.400 0.007 0.000 2.117 306 D HA -0.058 4.587 4.640 0.009 0.000 0.198 306 D C 2.228 178.482 176.300 -0.077 0.000 0.982 306 D CA 1.065 55.048 54.000 -0.028 0.000 0.828 306 D CB -0.132 40.663 40.800 -0.008 0.000 0.967 306 D HN 0.589 nan 8.370 nan 0.000 0.464 307 E N 0.272 120.468 120.200 -0.007 0.000 2.051 307 E HA -0.211 4.145 4.350 0.009 0.000 0.192 307 E C 2.020 178.632 176.600 0.021 0.000 0.991 307 E CA 0.803 57.222 56.400 0.032 0.000 0.799 307 E CB 0.039 29.878 29.700 0.231 0.000 0.748 307 E HN 0.016 nan 8.360 nan 0.000 0.449 308 Q N 1.229 121.060 119.800 0.052 0.000 2.124 308 Q HA -0.217 4.129 4.340 0.009 0.000 0.202 308 Q C 1.786 177.779 176.000 -0.013 0.000 0.977 308 Q CA 1.711 57.548 55.803 0.056 0.000 0.850 308 Q CB -0.121 28.645 28.738 0.048 0.000 0.901 308 Q HN 0.317 nan 8.270 nan 0.000 0.429 309 E N -0.185 119.977 120.200 -0.063 0.000 2.051 309 E HA -0.207 4.149 4.350 0.009 0.000 0.192 309 E C 1.685 178.181 176.600 -0.173 0.000 0.991 309 E CA 1.174 57.517 56.400 -0.096 0.000 0.799 309 E CB 0.006 29.653 29.700 -0.088 0.000 0.748 309 E HN 0.307 nan 8.360 nan 0.000 0.449 310 K N 0.184 120.393 120.400 -0.318 0.000 2.147 310 K HA -0.147 4.179 4.320 0.009 0.000 0.205 310 K C 2.215 178.620 176.600 -0.325 0.000 1.049 310 K CA 0.747 56.725 56.287 -0.515 0.000 0.936 310 K CB -0.128 31.673 32.500 -1.165 0.000 0.722 310 K HN 0.118 nan 8.250 nan 0.000 0.446 311 L N 1.300 122.456 121.223 -0.111 0.000 2.017 311 L HA -0.160 4.185 4.340 0.009 0.000 0.208 311 L C 1.838 178.730 176.870 0.036 0.000 1.073 311 L CA 1.602 56.544 54.840 0.171 0.000 0.745 311 L CB -0.245 41.963 42.059 0.249 0.000 0.894 311 L HN 0.148 nan 8.230 nan 0.000 0.432 312 L N -1.380 119.824 121.223 -0.032 0.000 2.156 312 L HA -0.185 4.160 4.340 0.009 0.000 0.208 312 L C 2.568 179.366 176.870 -0.121 0.000 1.095 312 L CA 1.028 55.835 54.840 -0.056 0.000 0.770 312 L CB -0.440 41.590 42.059 -0.048 0.000 0.914 312 L HN 0.436 nan 8.230 nan 0.000 0.439 313 Q N -0.422 119.261 119.800 -0.196 0.000 2.096 313 Q HA -0.208 4.137 4.340 0.009 0.000 0.204 313 Q C 2.411 178.059 176.000 -0.586 0.000 0.982 313 Q CA 1.950 57.528 55.803 -0.375 0.000 0.850 313 Q CB 0.081 28.589 28.738 -0.384 0.000 0.901 313 Q HN 0.357 nan 8.270 nan 0.000 0.422 314 S N -0.035 115.462 115.700 -0.337 0.000 2.359 314 S HA -0.158 4.317 4.470 0.009 0.000 0.224 314 S C 1.784 176.353 174.600 -0.051 0.000 1.035 314 S CA 0.892 58.993 58.200 -0.165 0.000 1.018 314 S CB -0.209 63.030 63.200 0.064 0.000 0.876 314 S HN 0.292 nan 8.310 nan 0.000 0.448 315 R N 1.255 121.736 120.500 -0.032 0.000 2.081 315 R HA -0.106 4.239 4.340 0.009 0.000 0.235 315 R C 1.390 177.707 176.300 0.029 0.000 1.131 315 R CA 1.664 57.771 56.100 0.012 0.000 0.960 315 R CB -0.860 29.437 30.300 -0.005 0.000 0.856 315 R HN 0.354 nan 8.270 nan 0.000 0.436 316 D N -0.458 119.935 120.400 -0.011 0.000 2.097 316 D HA -0.167 4.479 4.640 0.009 0.000 0.197 316 D C 1.912 178.321 176.300 0.181 0.000 0.984 316 D CA 1.112 55.142 54.000 0.050 0.000 0.826 316 D CB -0.442 40.365 40.800 0.012 0.000 0.973 316 D HN 0.210 nan 8.370 nan 0.000 0.460 317 Y N 1.104 121.438 120.300 0.057 0.000 2.097 317 Y HA -0.094 4.461 4.550 0.009 0.000 0.282 317 Y C 2.557 178.504 175.900 0.078 0.000 1.152 317 Y CA 0.070 58.207 58.100 0.062 0.000 1.136 317 Y CB -1.136 37.360 38.460 0.061 0.000 0.975 317 Y HN 0.002 nan 8.280 nan 0.000 0.498 318 I N -0.309 120.413 120.570 0.253 0.000 2.264 318 I HA -0.324 3.851 4.170 0.009 0.000 0.248 318 I C 2.509 178.743 176.117 0.195 0.000 1.111 318 I CA 1.593 63.009 61.300 0.193 0.000 1.382 318 I CB -0.412 37.678 38.000 0.151 0.000 1.060 318 I HN 0.158 nan 8.210 nan 0.000 0.418 319 Q N 1.163 121.067 119.800 0.173 0.000 2.020 319 Q HA -0.240 4.105 4.340 0.009 0.000 0.202 319 Q C 2.146 178.267 176.000 0.202 0.000 0.982 319 Q CA 1.881 57.797 55.803 0.188 0.000 0.838 319 Q CB -0.236 28.582 28.738 0.133 0.000 0.899 319 Q HN 0.500 nan 8.270 nan 0.000 0.423 320 Q N -0.989 118.909 119.800 0.163 0.000 2.002 320 Q HA -0.203 4.143 4.340 0.009 0.000 0.204 320 Q C 2.300 178.362 176.000 0.102 0.000 0.988 320 Q CA 1.968 57.843 55.803 0.120 0.000 0.843 320 Q CB -0.154 28.649 28.738 0.109 0.000 0.908 320 Q HN 0.139 nan 8.270 nan 0.000 0.420 321 R N -0.230 120.342 120.500 0.121 0.000 2.120 321 R HA -0.115 4.231 4.340 0.009 0.000 0.234 321 R C 1.910 178.279 176.300 0.116 0.000 1.123 321 R CA 1.348 57.504 56.100 0.094 0.000 0.975 321 R CB -1.142 29.219 30.300 0.101 0.000 0.866 321 R HN 0.417 nan 8.270 nan 0.000 0.446 322 F N 2.080 122.040 119.950 0.017 0.000 2.128 322 F HA -0.082 4.451 4.527 0.010 0.000 0.295 322 F C 1.809 177.588 175.800 -0.036 0.000 1.100 322 F CA 1.446 59.441 58.000 -0.009 0.000 1.260 322 F CB -0.472 38.538 39.000 0.017 0.000 1.009 322 F HN 0.057 nan 8.300 nan 0.000 0.476 323 D N 0.455 120.802 120.400 -0.088 0.000 2.116 323 D HA -0.247 4.398 4.640 0.009 0.000 0.193 323 D C 2.201 178.378 176.300 -0.204 0.000 0.998 323 D CA 1.669 55.558 54.000 -0.185 0.000 0.836 323 D CB -0.557 40.230 40.800 -0.021 0.000 0.951 323 D HN 0.537 nan 8.370 nan 0.000 0.449 324 E N 0.272 120.406 120.200 -0.111 0.000 2.038 324 E HA -0.182 4.174 4.350 0.009 0.000 0.195 324 E C 2.313 178.822 176.600 -0.152 0.000 1.000 324 E CA 0.780 57.125 56.400 -0.091 0.000 0.803 324 E CB -0.196 29.481 29.700 -0.038 0.000 0.750 324 E HN 0.266 nan 8.360 nan 0.000 0.448 325 I N 0.059 120.511 120.570 -0.196 0.000 2.500 325 I HA -0.152 4.023 4.170 0.009 0.000 0.252 325 I C 2.282 178.206 176.117 -0.323 0.000 1.142 325 I CA 0.395 61.558 61.300 -0.229 0.000 1.451 325 I CB 0.189 38.088 38.000 -0.169 0.000 1.093 325 I HN 0.065 nan 8.210 nan 0.000 0.430 326 V N 0.879 120.487 119.914 -0.510 0.000 2.720 326 V HA -0.252 3.873 4.120 0.009 0.000 0.256 326 V C 1.520 177.402 176.094 -0.352 0.000 1.082 326 V CA 2.106 64.056 62.300 -0.583 0.000 1.101 326 V CB -0.650 30.576 31.823 -0.994 0.000 0.693 326 V HN 0.438 nan 8.190 nan 0.000 0.479 327 D N -0.154 120.089 120.400 -0.261 0.000 2.371 327 D HA -0.046 4.600 4.640 0.009 0.000 0.221 327 D C 1.953 178.185 176.300 -0.114 0.000 0.986 327 D CA 1.398 55.308 54.000 -0.151 0.000 0.899 327 D CB 0.122 40.866 40.800 -0.094 0.000 0.902 327 D HN 0.707 nan 8.370 nan 0.000 0.530 328 T N -2.625 111.828 114.554 -0.169 0.000 3.069 328 T HA 0.221 4.577 4.350 0.009 0.000 0.252 328 T C 1.127 175.726 174.700 -0.168 0.000 1.053 328 T CA -0.339 61.645 62.100 -0.193 0.000 0.964 328 T CB 0.232 68.878 68.868 -0.369 0.000 1.005 328 T HN -0.062 nan 8.240 nan 0.000 0.532 329 L N 0.000 121.135 121.223 -0.147 0.000 2.949 329 L HA 0.000 4.346 4.340 0.009 0.000 0.249 329 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 329 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502