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 1i1k_1_A DATA FIRST_RESID 4 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWXXXXXXX ALEQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVNQ 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.211 176.600 -0.649 0.000 0.988 4 K CA 0.000 55.665 56.287 -1.036 0.000 0.838 4 K CB 0.000 31.934 32.500 -0.944 0.000 1.064 5 A N 1.291 123.624 122.820 -0.812 0.000 2.467 5 A HA 0.524 4.845 4.320 0.002 0.000 0.301 5 A C -1.983 175.526 177.584 -0.125 0.000 1.126 5 A CA -0.776 51.126 52.037 -0.225 0.000 0.632 5 A CB 1.031 20.087 19.000 0.092 0.000 1.331 5 A HN 0.627 nan 8.150 nan 0.000 0.482 6 D N -0.316 120.074 120.400 -0.016 0.000 2.332 6 D HA 0.572 5.213 4.640 0.002 0.000 0.252 6 D C -0.962 175.380 176.300 0.070 0.000 1.050 6 D CA 0.680 54.594 54.000 -0.142 0.000 0.970 6 D CB 0.274 40.838 40.800 -0.393 0.000 1.141 6 D HN 0.421 nan 8.370 nan 0.000 0.485 7 Y N -1.078 119.386 120.300 0.274 0.000 2.534 7 Y HA -0.245 4.306 4.550 0.002 0.000 0.031 7 Y C -0.032 176.043 175.900 0.292 0.000 1.726 7 Y CA 0.263 58.513 58.100 0.250 0.000 1.399 7 Y CB -0.886 37.689 38.460 0.192 0.000 2.045 7 Y HN 0.267 nan 8.280 nan 0.000 0.259 8 I N 2.494 123.308 120.570 0.406 0.000 2.569 8 I HA 0.156 4.327 4.170 0.002 0.000 0.290 8 I C -0.722 175.594 176.117 0.331 0.000 1.088 8 I CA -0.863 60.616 61.300 0.298 0.000 1.047 8 I CB 1.614 39.669 38.000 0.091 0.000 1.237 8 I HN 0.695 nan 8.210 nan 0.000 0.421 9 W N 7.644 129.031 121.300 0.146 0.000 2.368 9 W HA 0.293 4.954 4.660 0.002 0.000 0.316 9 W C -1.236 175.387 176.519 0.175 0.000 1.375 9 W CA 0.021 57.453 57.345 0.145 0.000 1.261 9 W CB 0.449 29.971 29.460 0.102 0.000 1.298 9 W HN 0.305 nan 8.180 nan 0.000 0.539 10 F N 8.273 128.051 119.950 -0.288 0.000 2.577 10 F HA 0.164 4.692 4.527 0.002 0.000 0.344 10 F C 0.266 175.732 175.800 -0.556 0.000 1.145 10 F CA -1.063 56.789 58.000 -0.246 0.000 0.996 10 F CB 0.604 39.536 39.000 -0.113 0.000 1.248 10 F HN 0.415 nan 8.300 nan 0.000 0.447 11 N N 4.123 122.702 118.700 -0.202 0.000 2.727 11 N HA -0.214 4.527 4.740 0.002 0.000 0.249 11 N C 0.771 175.874 175.510 -0.678 0.000 1.048 11 N CA 1.507 54.360 53.050 -0.329 0.000 0.714 11 N CB -1.098 37.343 38.487 -0.076 0.000 0.959 11 N HN 1.188 nan 8.380 nan 0.000 0.544 12 G N -1.254 106.551 108.800 -1.657 0.000 2.175 12 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 12 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 12 G C -0.242 174.244 174.900 -0.691 0.000 0.982 12 G CA 0.472 45.012 45.100 -0.935 0.000 0.641 12 G HN 0.521 nan 8.290 nan 0.000 0.527 13 E N 0.105 119.854 120.200 -0.752 0.000 2.266 13 E HA 0.551 4.902 4.350 0.002 0.000 0.268 13 E C -0.088 176.361 176.600 -0.252 0.000 0.879 13 E CA -1.102 55.079 56.400 -0.365 0.000 0.762 13 E CB 1.035 30.593 29.700 -0.236 0.000 1.199 13 E HN 0.052 nan 8.360 nan 0.000 0.422 14 M N 2.846 122.397 119.600 -0.083 0.000 2.264 14 M HA 0.215 4.696 4.480 0.002 0.000 0.340 14 M C -0.577 175.786 176.300 0.105 0.000 1.420 14 M CA -0.265 55.060 55.300 0.042 0.000 1.254 14 M CB -0.056 32.516 32.600 -0.048 0.000 1.575 14 M HN 0.228 nan 8.290 nan 0.000 0.452 15 V N 4.801 124.836 119.914 0.201 0.000 2.532 15 V HA 0.410 4.531 4.120 0.002 0.000 0.295 15 V C 0.819 177.128 176.094 0.360 0.000 1.041 15 V CA -0.991 61.445 62.300 0.228 0.000 0.926 15 V CB 1.752 33.678 31.823 0.172 0.000 0.992 15 V HN 0.704 nan 8.190 nan 0.000 0.457 16 R N 2.746 123.432 120.500 0.310 0.000 2.570 16 R HA -0.050 4.291 4.340 0.002 0.000 0.277 16 R C 1.161 177.585 176.300 0.205 0.000 1.039 16 R CA -0.136 56.078 56.100 0.189 0.000 1.065 16 R CB 0.438 30.795 30.300 0.096 0.000 0.964 16 R HN 0.935 nan 8.270 nan 0.000 0.428 17 W N 3.636 124.935 121.300 -0.001 0.000 2.290 17 W HA -0.298 4.363 4.660 0.002 0.000 0.318 17 W C 0.723 177.260 176.519 0.030 0.000 1.248 17 W CA 2.126 59.489 57.345 0.029 0.000 1.263 17 W CB 0.024 29.477 29.460 -0.012 0.000 1.147 17 W HN 0.652 nan 8.180 nan 0.000 0.494 18 E N -0.075 120.331 120.200 0.343 0.000 2.268 18 E HA -0.169 4.182 4.350 0.002 0.000 0.195 18 E C 1.395 178.059 176.600 0.107 0.000 0.995 18 E CA 1.536 58.071 56.400 0.226 0.000 0.836 18 E CB -0.468 29.333 29.700 0.169 0.000 0.763 18 E HN 0.201 nan 8.360 nan 0.000 0.491 19 D N 0.039 120.497 120.400 0.097 0.000 2.339 19 D HA 0.075 4.717 4.640 0.002 0.000 0.217 19 D C 0.036 176.390 176.300 0.089 0.000 1.050 19 D CA 0.211 54.256 54.000 0.075 0.000 0.856 19 D CB 0.234 41.076 40.800 0.070 0.000 0.922 19 D HN 0.077 nan 8.370 nan 0.000 0.518 20 A N 1.514 124.386 122.820 0.086 0.000 2.906 20 A HA 0.202 4.523 4.320 0.002 0.000 0.289 20 A C 0.285 177.945 177.584 0.127 0.000 1.675 20 A CA 0.028 52.172 52.037 0.178 0.000 1.372 20 A CB -0.397 18.607 19.000 0.006 0.000 1.091 20 A HN -0.068 nan 8.150 nan 0.000 0.579 21 K N 0.257 120.781 120.400 0.206 0.000 2.328 21 K HA 0.736 5.057 4.320 0.002 0.000 0.246 21 K C -1.171 175.563 176.600 0.223 0.000 0.955 21 K CA -0.719 55.648 56.287 0.133 0.000 0.817 21 K CB 2.768 35.307 32.500 0.065 0.000 1.208 21 K HN 0.243 nan 8.250 nan 0.000 0.432 22 V N 1.105 121.111 119.914 0.153 0.000 3.040 22 V HA 0.257 4.378 4.120 0.002 0.000 0.312 22 V C -1.140 175.042 176.094 0.147 0.000 1.115 22 V CA -0.740 61.688 62.300 0.213 0.000 0.998 22 V CB 1.903 33.879 31.823 0.255 0.000 1.042 22 V HN 0.836 nan 8.190 nan 0.000 0.433 23 H N 2.247 121.376 119.070 0.099 0.000 2.871 23 H HA 0.158 4.715 4.556 0.002 0.000 0.355 23 H C 0.802 176.168 175.328 0.063 0.000 1.092 23 H CA 1.341 57.430 56.048 0.069 0.000 1.420 23 H CB 1.637 31.441 29.762 0.071 0.000 1.400 23 H HN 0.392 nan 8.280 nan 0.000 0.604 24 V N 4.630 124.262 119.914 -0.471 0.000 3.026 24 V HA -0.161 3.960 4.120 0.002 0.000 0.265 24 V C 1.224 177.331 176.094 0.022 0.000 1.121 24 V CA 1.426 63.581 62.300 -0.241 0.000 1.142 24 V CB -0.422 31.223 31.823 -0.296 0.000 0.730 24 V HN 0.752 nan 8.190 nan 0.000 0.503 25 M N -0.393 119.318 119.600 0.185 0.000 2.505 25 M HA 0.231 4.712 4.480 0.002 0.000 0.230 25 M C 0.874 177.330 176.300 0.258 0.000 1.153 25 M CA 0.187 55.676 55.300 0.316 0.000 0.997 25 M CB -0.558 32.248 32.600 0.344 0.000 1.606 25 M HN 0.174 nan 8.290 nan 0.000 0.481 26 S N 0.521 116.381 115.700 0.265 0.000 2.537 26 S HA -0.025 4.446 4.470 0.002 0.000 0.286 26 S C 1.256 176.030 174.600 0.290 0.000 1.299 26 S CA -0.031 58.330 58.200 0.268 0.000 1.067 26 S CB 0.610 63.959 63.200 0.247 0.000 0.864 26 S HN 0.438 nan 8.310 nan 0.000 0.494 27 H N 3.842 123.020 119.070 0.181 0.000 2.325 27 H HA -0.231 4.326 4.556 0.002 0.000 0.293 27 H C 2.102 177.556 175.328 0.210 0.000 1.106 27 H CA 2.433 58.608 56.048 0.212 0.000 1.247 27 H CB -0.284 29.571 29.762 0.155 0.000 1.359 27 H HN 0.748 nan 8.280 nan 0.000 0.488 28 A N 0.059 123.033 122.820 0.257 0.000 2.024 28 A HA -0.137 4.184 4.320 0.002 0.000 0.220 28 A C 2.516 180.086 177.584 -0.023 0.000 1.164 28 A CA 1.504 53.608 52.037 0.111 0.000 0.643 28 A CB -0.756 18.306 19.000 0.104 0.000 0.806 28 A HN 0.500 nan 8.150 nan 0.000 0.451 29 L N -1.951 119.248 121.223 -0.040 0.000 2.217 29 L HA -0.133 4.208 4.340 0.002 0.000 0.211 29 L C 2.311 178.993 176.870 -0.314 0.000 1.107 29 L CA 1.239 55.972 54.840 -0.177 0.000 0.783 29 L CB -0.289 41.652 42.059 -0.197 0.000 0.919 29 L HN 0.513 nan 8.230 nan 0.000 0.442 30 H N -2.870 115.980 119.070 -0.367 0.000 2.476 30 H HA 0.038 4.595 4.556 0.002 0.000 0.292 30 H C 0.603 175.470 175.328 -0.770 0.000 1.019 30 H CA 0.946 56.596 56.048 -0.663 0.000 1.330 30 H CB 0.261 29.378 29.762 -1.076 0.000 1.451 30 H HN 0.225 nan 8.280 nan 0.000 0.535 31 Y N -1.060 119.199 120.300 -0.069 0.000 2.612 31 Y HA 0.316 4.867 4.550 0.002 0.000 0.250 31 Y C 1.506 177.385 175.900 -0.034 0.000 1.175 31 Y CA -0.048 57.994 58.100 -0.096 0.000 1.205 31 Y CB 0.950 39.262 38.460 -0.248 0.000 1.201 31 Y HN 0.250 nan 8.280 nan 0.000 0.532 32 G N 1.289 110.124 108.800 0.057 0.000 2.187 32 G HA2 -0.362 3.599 3.960 0.002 0.000 0.261 32 G HA3 -0.362 3.599 3.960 0.002 0.000 0.261 32 G C 0.426 175.378 174.900 0.087 0.000 1.000 32 G CA 0.827 45.960 45.100 0.055 0.000 0.718 32 G HN 0.422 nan 8.290 nan 0.000 0.519 33 T N -0.655 113.978 114.554 0.133 0.000 4.219 33 T HA 0.573 4.924 4.350 0.002 0.000 0.263 33 T C 0.428 175.110 174.700 -0.029 0.000 1.217 33 T CA 0.442 62.630 62.100 0.147 0.000 1.145 33 T CB 0.229 69.270 68.868 0.288 0.000 1.298 33 T HN 1.481 nan 8.240 nan 0.000 0.999 34 S N 0.242 115.976 115.700 0.058 0.000 2.579 34 S HA 0.782 5.253 4.470 0.002 0.000 0.272 34 S C -1.080 173.655 174.600 0.224 0.000 1.141 34 S CA -0.899 57.356 58.200 0.090 0.000 0.843 34 S CB 1.939 65.208 63.200 0.115 0.000 1.122 34 S HN 0.326 nan 8.310 nan 0.000 0.468 35 V N 2.467 122.534 119.914 0.256 0.000 2.709 35 V HA 0.838 4.960 4.120 0.002 0.000 0.308 35 V C -1.079 175.180 176.094 0.275 0.000 1.062 35 V CA -0.638 61.815 62.300 0.255 0.000 0.901 35 V CB 1.409 33.393 31.823 0.268 0.000 1.003 35 V HN 1.008 nan 8.190 nan 0.000 0.425 36 F N 1.960 121.945 119.950 0.058 0.000 2.692 36 F HA 0.929 5.457 4.527 0.002 0.000 0.320 36 F C -0.721 175.097 175.800 0.029 0.000 1.123 36 F CA -0.777 57.239 58.000 0.027 0.000 0.961 36 F CB 1.693 40.681 39.000 -0.020 0.000 1.383 36 F HN 0.306 nan 8.300 nan 0.000 0.483 37 E N -0.134 120.150 120.200 0.139 0.000 2.392 37 E HA 0.595 4.946 4.350 0.002 0.000 0.269 37 E C -1.265 175.376 176.600 0.069 0.000 0.924 37 E CA -1.008 55.404 56.400 0.021 0.000 0.784 37 E CB 2.094 31.805 29.700 0.017 0.000 1.292 37 E HN 1.023 nan 8.360 nan 0.000 0.447 38 G N 1.239 109.993 108.800 -0.077 0.000 2.644 38 G HA2 0.652 4.613 3.960 0.002 0.000 0.300 38 G HA3 0.652 4.613 3.960 0.002 0.000 0.300 38 G C -0.599 173.892 174.900 -0.682 0.000 1.395 38 G CA -0.322 44.591 45.100 -0.311 0.000 0.964 38 G HN 0.250 nan 8.290 nan 0.000 0.511 39 I N 1.604 121.609 120.570 -0.942 0.000 2.689 39 I HA 0.597 4.768 4.170 0.002 0.000 0.299 39 I C -0.465 175.203 176.117 -0.748 0.000 1.059 39 I CA -1.201 59.587 61.300 -0.853 0.000 1.055 39 I CB 2.609 40.220 38.000 -0.649 0.000 1.243 39 I HN 0.124 nan 8.210 nan 0.000 0.425 40 R N 2.389 122.639 120.500 -0.415 0.000 2.562 40 R HA 0.489 4.830 4.340 0.002 0.000 0.298 40 R C -1.453 174.713 176.300 -0.223 0.000 0.961 40 R CA -0.572 55.305 56.100 -0.370 0.000 0.881 40 R CB 2.071 32.204 30.300 -0.280 0.000 1.159 40 R HN 0.700 nan 8.270 nan 0.000 0.450 41 C N 4.639 123.750 119.300 -0.314 0.000 2.298 41 C HA 0.598 5.059 4.460 0.002 0.000 0.323 41 C C -0.843 174.002 174.990 -0.241 0.000 1.284 41 C CA -0.557 58.364 59.018 -0.163 0.000 1.577 41 C CB -0.652 27.000 27.740 -0.147 0.000 2.249 41 C HN 0.697 nan 8.230 nan 0.000 0.497 42 Y N 2.837 123.043 120.300 -0.156 0.000 2.420 42 Y HA 0.388 4.939 4.550 0.002 0.000 0.334 42 Y C 0.384 176.210 175.900 -0.122 0.000 1.094 42 Y CA -0.234 57.702 58.100 -0.272 0.000 1.126 42 Y CB 0.903 38.867 38.460 -0.826 0.000 1.217 42 Y HN 0.618 nan 8.280 nan 0.000 0.462 43 D N 1.754 122.202 120.400 0.079 0.000 2.339 43 D HA 0.245 4.886 4.640 0.002 0.000 0.241 43 D C -0.358 176.031 176.300 0.149 0.000 1.183 43 D CA 0.079 54.135 54.000 0.093 0.000 0.859 43 D CB 0.615 41.455 40.800 0.067 0.000 1.067 43 D HN 0.563 nan 8.370 nan 0.000 0.484 44 S N 2.100 117.915 115.700 0.192 0.000 2.801 44 S HA 0.296 4.767 4.470 0.002 0.000 0.312 44 S C 1.220 175.978 174.600 0.263 0.000 1.112 44 S CA -0.520 57.863 58.200 0.305 0.000 0.943 44 S CB 0.535 63.997 63.200 0.438 0.000 1.269 44 S HN 0.650 nan 8.310 nan 0.000 0.558 45 H N -0.734 118.410 119.070 0.122 0.000 2.559 45 H HA 0.351 4.908 4.556 0.002 0.000 0.273 45 H C 0.912 176.285 175.328 0.074 0.000 1.000 45 H CA 0.546 56.644 56.048 0.083 0.000 1.195 45 H CB -0.238 29.565 29.762 0.068 0.000 1.368 45 H HN 0.469 nan 8.280 nan 0.000 0.592 46 K N 0.654 120.907 120.400 -0.246 0.000 2.438 46 K HA 0.282 4.603 4.320 0.002 0.000 0.205 46 K C 0.365 176.940 176.600 -0.042 0.000 1.033 46 K CA 0.125 56.281 56.287 -0.219 0.000 1.089 46 K CB 1.619 33.934 32.500 -0.309 0.000 0.857 46 K HN 0.497 nan 8.250 nan 0.000 0.522 47 G N 2.150 110.964 108.800 0.023 0.000 2.698 47 G HA2 -0.189 3.772 3.960 0.002 0.000 0.225 47 G HA3 -0.189 3.772 3.960 0.002 0.000 0.225 47 G C -2.826 172.119 174.900 0.075 0.000 1.345 47 G CA -1.298 43.831 45.100 0.049 0.000 0.871 47 G HN -0.086 nan 8.290 nan 0.000 0.540 48 P HA 0.377 nan 4.420 nan 0.000 0.261 48 P C -0.344 177.010 177.300 0.089 0.000 1.183 48 P CA 0.112 63.252 63.100 0.067 0.000 0.761 48 P CB 1.195 32.920 31.700 0.041 0.000 0.785 49 V N 5.542 125.532 119.914 0.128 0.000 2.668 49 V HA 0.202 4.323 4.120 0.002 0.000 0.304 49 V C -0.661 175.556 176.094 0.205 0.000 1.071 49 V CA -0.821 61.587 62.300 0.179 0.000 0.894 49 V CB 2.515 34.492 31.823 0.257 0.000 1.008 49 V HN 0.090 nan 8.190 nan 0.000 0.425 50 V N 7.001 127.004 119.914 0.148 0.000 2.408 50 V HA 0.279 4.400 4.120 0.002 0.000 0.267 50 V C 0.054 176.317 176.094 0.283 0.000 1.047 50 V CA -0.332 62.026 62.300 0.096 0.000 0.937 50 V CB 0.861 32.571 31.823 -0.190 0.000 0.999 50 V HN 0.702 nan 8.190 nan 0.000 0.472 51 F N 6.423 126.502 119.950 0.214 0.000 2.506 51 F HA 0.332 4.860 4.527 0.002 0.000 0.371 51 F C 1.351 177.287 175.800 0.228 0.000 1.078 51 F CA -0.805 57.362 58.000 0.279 0.000 1.195 51 F CB -0.203 39.028 39.000 0.386 0.000 1.099 51 F HN 0.617 nan 8.300 nan 0.000 0.548 52 R N 4.303 124.593 120.500 -0.350 0.000 3.225 52 R HA -0.331 4.010 4.340 0.002 0.000 0.245 52 R C 1.339 177.678 176.300 0.064 0.000 0.928 52 R CA 1.112 57.018 56.100 -0.323 0.000 0.632 52 R CB -2.238 27.567 30.300 -0.824 0.000 1.038 52 R HN 0.930 nan 8.270 nan 0.000 0.461 53 H N 0.698 119.787 119.070 0.031 0.000 2.290 53 H HA -0.220 4.337 4.556 0.002 0.000 0.298 53 H C 2.343 177.691 175.328 0.032 0.000 1.087 53 H CA 1.991 58.069 56.048 0.049 0.000 1.291 53 H CB 0.217 29.999 29.762 0.034 0.000 1.369 53 H HN 0.350 nan 8.280 nan 0.000 0.492 54 R N 0.858 121.373 120.500 0.025 0.000 2.091 54 R HA -0.156 4.185 4.340 0.002 0.000 0.238 54 R C 2.103 178.378 176.300 -0.041 0.000 1.136 54 R CA 2.077 58.133 56.100 -0.073 0.000 0.959 54 R CB -0.162 30.104 30.300 -0.056 0.000 0.856 54 R HN 0.410 nan 8.270 nan 0.000 0.437 55 E N -0.929 119.240 120.200 -0.053 0.000 2.085 55 E HA -0.180 4.171 4.350 0.002 0.000 0.194 55 E C 1.931 178.440 176.600 -0.152 0.000 0.994 55 E CA 1.934 58.252 56.400 -0.137 0.000 0.801 55 E CB -0.242 29.304 29.700 -0.257 0.000 0.743 55 E HN 0.587 nan 8.360 nan 0.000 0.453 56 H N -0.959 118.075 119.070 -0.059 0.000 2.357 56 H HA -0.020 4.537 4.556 0.002 0.000 0.301 56 H C 1.679 176.999 175.328 -0.013 0.000 1.082 56 H CA 1.381 57.403 56.048 -0.043 0.000 1.342 56 H CB 0.110 29.849 29.762 -0.038 0.000 1.389 56 H HN 0.070 nan 8.280 nan 0.000 0.511 57 M N 0.104 119.778 119.600 0.125 0.000 2.296 57 M HA -0.120 4.361 4.480 0.002 0.000 0.265 57 M C 2.138 178.485 176.300 0.080 0.000 1.064 57 M CA 1.152 56.506 55.300 0.089 0.000 1.109 57 M CB -0.546 32.066 32.600 0.021 0.000 1.396 57 M HN 0.288 nan 8.290 nan 0.000 0.430 58 Q N 0.606 120.412 119.800 0.010 0.000 2.123 58 Q HA -0.094 4.247 4.340 0.002 0.000 0.199 58 Q C 2.082 178.098 176.000 0.026 0.000 0.966 58 Q CA 1.629 57.426 55.803 -0.010 0.000 0.845 58 Q CB -0.230 28.477 28.738 -0.050 0.000 0.907 58 Q HN 0.440 nan 8.270 nan 0.000 0.439 59 R N -0.615 119.883 120.500 -0.004 0.000 2.115 59 R HA 0.005 4.346 4.340 0.002 0.000 0.226 59 R C 2.145 178.460 176.300 0.025 0.000 1.100 59 R CA 0.740 56.828 56.100 -0.020 0.000 0.980 59 R CB -0.239 30.015 30.300 -0.078 0.000 0.875 59 R HN 0.387 nan 8.270 nan 0.000 0.445 60 L N 0.161 121.422 121.223 0.064 0.000 2.046 60 L HA -0.219 4.122 4.340 0.002 0.000 0.208 60 L C 1.801 178.719 176.870 0.079 0.000 1.077 60 L CA 1.872 56.755 54.840 0.071 0.000 0.747 60 L CB -0.347 41.769 42.059 0.094 0.000 0.896 60 L HN 0.360 nan 8.230 nan 0.000 0.432 61 H N -0.378 118.705 119.070 0.022 0.000 2.389 61 H HA -0.152 4.405 4.556 0.002 0.000 0.299 61 H C 1.871 177.212 175.328 0.021 0.000 1.081 61 H CA 1.718 57.782 56.048 0.027 0.000 1.345 61 H CB 0.113 29.879 29.762 0.007 0.000 1.393 61 H HN 0.332 nan 8.280 nan 0.000 0.520 62 D N -0.716 119.753 120.400 0.116 0.000 2.144 62 D HA -0.094 4.547 4.640 0.002 0.000 0.200 62 D C 2.173 178.488 176.300 0.025 0.000 0.978 62 D CA 1.064 55.090 54.000 0.044 0.000 0.833 62 D CB -0.194 40.607 40.800 0.002 0.000 0.961 62 D HN 0.232 nan 8.370 nan 0.000 0.470 63 S N 0.430 116.156 115.700 0.043 0.000 2.383 63 S HA -0.094 4.377 4.470 0.002 0.000 0.227 63 S C 2.085 176.769 174.600 0.139 0.000 1.026 63 S CA 1.013 59.261 58.200 0.080 0.000 0.981 63 S CB -0.111 63.136 63.200 0.080 0.000 0.818 63 S HN 0.355 nan 8.310 nan 0.000 0.472 64 A N 1.695 124.592 122.820 0.128 0.000 1.930 64 A HA -0.077 4.244 4.320 0.002 0.000 0.217 64 A C 2.005 179.611 177.584 0.036 0.000 1.175 64 A CA 1.662 53.799 52.037 0.167 0.000 0.627 64 A CB -0.470 18.608 19.000 0.129 0.000 0.815 64 A HN 0.470 nan 8.150 nan 0.000 0.443 65 K N -0.121 120.289 120.400 0.017 0.000 2.057 65 K HA -0.094 4.227 4.320 0.002 0.000 0.207 65 K C 1.752 178.301 176.600 -0.086 0.000 1.049 65 K CA 1.608 57.885 56.287 -0.017 0.000 0.931 65 K CB -0.322 32.181 32.500 0.006 0.000 0.714 65 K HN 0.492 nan 8.250 nan 0.000 0.440 66 I N 0.023 120.520 120.570 -0.122 0.000 2.286 66 I HA -0.268 3.903 4.170 0.002 0.000 0.248 66 I C 1.435 177.298 176.117 -0.423 0.000 1.115 66 I CA 1.333 62.479 61.300 -0.256 0.000 1.392 66 I CB -0.120 37.702 38.000 -0.298 0.000 1.065 66 I HN 0.219 nan 8.210 nan 0.000 0.418 67 Y N 0.278 120.374 120.300 -0.340 0.000 2.466 67 Y HA 0.148 4.699 4.550 0.002 0.000 0.272 67 Y C 0.781 176.338 175.900 -0.571 0.000 1.169 67 Y CA -0.092 57.651 58.100 -0.594 0.000 1.285 67 Y CB 0.216 37.977 38.460 -1.166 0.000 1.078 67 Y HN 0.022 nan 8.280 nan 0.000 0.523 68 R N -1.344 119.022 120.500 -0.223 0.000 3.656 68 R HA -0.184 4.157 4.340 0.002 0.000 0.297 68 R C -1.262 175.084 176.300 0.078 0.000 1.166 68 R CA 0.090 56.152 56.100 -0.062 0.000 0.799 68 R CB -2.676 27.613 30.300 -0.017 0.000 1.285 68 R HN 0.055 nan 8.270 nan 0.000 0.477 69 F N 2.657 122.685 119.950 0.129 0.000 2.472 69 F HA 0.230 4.758 4.527 0.002 0.000 0.364 69 F C -1.073 174.700 175.800 -0.046 0.000 1.090 69 F CA -2.843 55.215 58.000 0.096 0.000 1.188 69 F CB 0.069 39.139 39.000 0.116 0.000 1.105 69 F HN -0.114 nan 8.300 nan 0.000 0.536 70 P HA 0.142 nan 4.420 nan 0.000 0.271 70 P C -0.836 176.415 177.300 -0.081 0.000 1.226 70 P CA 0.015 63.052 63.100 -0.106 0.000 0.765 70 P CB 1.351 32.877 31.700 -0.290 0.000 0.835 71 V N 3.406 123.284 119.914 -0.060 0.000 2.376 71 V HA 0.092 4.213 4.120 0.002 0.000 0.287 71 V C 1.401 177.489 176.094 -0.010 0.000 1.015 71 V CA -0.074 62.181 62.300 -0.075 0.000 0.834 71 V CB 1.125 32.808 31.823 -0.233 0.000 1.001 71 V HN 0.495 nan 8.190 nan 0.000 0.428 72 S N 3.009 118.711 115.700 0.004 0.000 2.406 72 S HA -0.047 4.424 4.470 0.002 0.000 0.228 72 S C 0.738 175.388 174.600 0.083 0.000 1.020 72 S CA 0.556 58.777 58.200 0.035 0.000 0.965 72 S CB -0.060 63.155 63.200 0.025 0.000 0.798 72 S HN 0.818 nan 8.310 nan 0.000 0.488 73 Q N 2.129 121.998 119.800 0.115 0.000 2.259 73 Q HA 0.458 4.799 4.340 0.002 0.000 0.249 73 Q C 0.262 176.384 176.000 0.203 0.000 0.914 73 Q CA -0.288 55.604 55.803 0.149 0.000 0.904 73 Q CB 0.973 29.810 28.738 0.164 0.000 1.213 73 Q HN 0.385 nan 8.270 nan 0.000 0.428 74 S N 1.215 116.985 115.700 0.117 0.000 2.645 74 S HA 0.307 4.778 4.470 0.002 0.000 0.266 74 S C 1.053 175.639 174.600 -0.023 0.000 1.258 74 S CA -0.633 57.587 58.200 0.034 0.000 0.990 74 S CB 0.451 63.641 63.200 -0.017 0.000 0.967 74 S HN 0.641 nan 8.310 nan 0.000 0.556 75 I N 0.733 121.179 120.570 -0.207 0.000 2.264 75 I HA -0.192 3.979 4.170 0.002 0.000 0.248 75 I C 1.867 177.904 176.117 -0.134 0.000 1.111 75 I CA 1.504 62.687 61.300 -0.194 0.000 1.382 75 I CB -0.444 37.396 38.000 -0.266 0.000 1.060 75 I HN 0.687 nan 8.210 nan 0.000 0.418 76 D N 0.581 120.913 120.400 -0.114 0.000 2.144 76 D HA -0.155 4.486 4.640 0.002 0.000 0.200 76 D C 1.988 178.240 176.300 -0.081 0.000 0.978 76 D CA 1.126 55.066 54.000 -0.101 0.000 0.833 76 D CB -0.135 40.622 40.800 -0.072 0.000 0.961 76 D HN 0.470 nan 8.370 nan 0.000 0.470 77 E N 0.756 120.927 120.200 -0.049 0.000 2.051 77 E HA -0.118 4.234 4.350 0.002 0.000 0.192 77 E C 2.446 178.979 176.600 -0.112 0.000 0.991 77 E CA 0.539 56.920 56.400 -0.032 0.000 0.799 77 E CB -0.086 29.632 29.700 0.030 0.000 0.748 77 E HN 0.240 nan 8.360 nan 0.000 0.449 78 L N 0.195 121.349 121.223 -0.115 0.000 2.083 78 L HA -0.188 4.153 4.340 0.002 0.000 0.209 78 L C 2.561 179.330 176.870 -0.168 0.000 1.083 78 L CA 0.968 55.693 54.840 -0.191 0.000 0.752 78 L CB -0.310 41.710 42.059 -0.065 0.000 0.899 78 L HN 0.228 nan 8.230 nan 0.000 0.433 79 M N -1.110 118.399 119.600 -0.151 0.000 2.175 79 M HA -0.162 4.319 4.480 0.002 0.000 0.264 79 M C 2.248 178.539 176.300 -0.014 0.000 1.063 79 M CA 1.342 56.531 55.300 -0.185 0.000 1.119 79 M CB -0.250 32.070 32.600 -0.467 0.000 1.377 79 M HN 0.127 nan 8.290 nan 0.000 0.415 80 E N 0.517 120.674 120.200 -0.071 0.000 2.107 80 E HA -0.079 4.272 4.350 0.002 0.000 0.191 80 E C 2.000 178.549 176.600 -0.084 0.000 0.982 80 E CA 1.318 57.696 56.400 -0.037 0.000 0.809 80 E CB -0.036 29.650 29.700 -0.024 0.000 0.756 80 E HN 0.433 nan 8.360 nan 0.000 0.459 81 A N 0.531 123.207 122.820 -0.240 0.000 1.933 81 A HA -0.201 4.120 4.320 0.002 0.000 0.218 81 A C 2.624 179.985 177.584 -0.371 0.000 1.175 81 A CA 1.541 53.266 52.037 -0.520 0.000 0.628 81 A CB -1.149 17.035 19.000 -1.361 0.000 0.814 81 A HN 0.468 nan 8.150 nan 0.000 0.444 82 C N -0.236 118.925 119.300 -0.232 0.000 2.436 82 C HA -0.097 4.364 4.460 0.002 0.000 0.277 82 C C 2.869 177.813 174.990 -0.076 0.000 1.241 82 C CA 1.411 60.352 59.018 -0.128 0.000 1.721 82 C CB -1.310 26.414 27.740 -0.026 0.000 2.043 82 C HN 0.654 nan 8.230 nan 0.000 0.472 83 R N 0.450 120.943 120.500 -0.010 0.000 2.091 83 R HA -0.124 4.217 4.340 0.002 0.000 0.238 83 R C 1.882 178.189 176.300 0.012 0.000 1.136 83 R CA 1.989 58.094 56.100 0.007 0.000 0.959 83 R CB -0.504 29.827 30.300 0.052 0.000 0.856 83 R HN 0.587 nan 8.270 nan 0.000 0.437 84 D N 0.122 120.529 120.400 0.012 0.000 2.123 84 D HA -0.120 4.521 4.640 0.002 0.000 0.196 84 D C 1.944 178.289 176.300 0.076 0.000 0.992 84 D CA 1.110 55.139 54.000 0.048 0.000 0.833 84 D CB -0.095 40.749 40.800 0.074 0.000 0.954 84 D HN 0.014 nan 8.370 nan 0.000 0.455 85 V N 1.140 121.097 119.914 0.072 0.000 2.407 85 V HA -0.198 3.924 4.120 0.002 0.000 0.248 85 V C 2.484 178.641 176.094 0.106 0.000 1.055 85 V CA 1.013 63.389 62.300 0.127 0.000 1.049 85 V CB -0.307 31.590 31.823 0.123 0.000 0.662 85 V HN 0.199 nan 8.190 nan 0.000 0.455 86 I N -0.489 120.110 120.570 0.048 0.000 2.252 86 I HA -0.189 3.982 4.170 0.002 0.000 0.245 86 I C 2.780 178.932 176.117 0.058 0.000 1.102 86 I CA 1.446 62.768 61.300 0.036 0.000 1.385 86 I CB -0.436 37.557 38.000 -0.012 0.000 1.064 86 I HN 0.209 nan 8.210 nan 0.000 0.414 87 R N 0.934 121.467 120.500 0.055 0.000 2.070 87 R HA -0.196 4.146 4.340 0.002 0.000 0.232 87 R C 2.328 178.676 176.300 0.080 0.000 1.138 87 R CA 1.392 57.527 56.100 0.058 0.000 0.936 87 R CB -0.439 29.890 30.300 0.049 0.000 0.839 87 R HN 0.072 nan 8.270 nan 0.000 0.429 88 K N 0.910 121.365 120.400 0.092 0.000 2.218 88 K HA -0.121 4.200 4.320 0.002 0.000 0.205 88 K C 1.287 178.006 176.600 0.198 0.000 1.046 88 K CA 1.414 57.768 56.287 0.112 0.000 0.933 88 K CB -0.029 32.524 32.500 0.087 0.000 0.728 88 K HN 0.093 nan 8.250 nan 0.000 0.454 89 N N 0.737 119.550 118.700 0.188 0.000 2.280 89 N HA 0.022 4.763 4.740 0.002 0.000 0.192 89 N C -0.785 174.801 175.510 0.127 0.000 1.109 89 N CA 0.313 53.478 53.050 0.192 0.000 0.855 89 N CB 0.042 38.648 38.487 0.198 0.000 0.974 89 N HN 0.236 nan 8.380 nan 0.000 0.482 90 N N 0.299 119.061 118.700 0.103 0.000 2.725 90 N HA -0.184 4.557 4.740 0.002 0.000 0.251 90 N C -1.170 174.377 175.510 0.062 0.000 1.031 90 N CA 0.387 53.482 53.050 0.074 0.000 0.720 90 N CB -1.227 37.302 38.487 0.071 0.000 0.930 90 N HN 0.284 nan 8.380 nan 0.000 0.543 91 L N -0.546 120.713 121.223 0.060 0.000 2.334 91 L HA 0.496 4.837 4.340 0.002 0.000 0.275 91 L C 1.666 178.554 176.870 0.031 0.000 1.036 91 L CA -0.295 54.574 54.840 0.048 0.000 0.807 91 L CB 1.539 43.628 42.059 0.049 0.000 1.231 91 L HN 0.339 nan 8.230 nan 0.000 0.438 92 T N -3.956 110.614 114.554 0.026 0.000 3.028 92 T HA 0.096 4.447 4.350 0.002 0.000 0.250 92 T C 0.499 175.200 174.700 0.002 0.000 0.979 92 T CA 0.173 62.286 62.100 0.021 0.000 1.004 92 T CB 0.355 69.241 68.868 0.030 0.000 1.120 92 T HN 0.501 nan 8.240 nan 0.000 0.482 93 S N 0.826 116.526 115.700 -0.001 0.000 2.659 93 S HA 0.881 5.353 4.470 0.002 0.000 0.312 93 S C -0.545 174.052 174.600 -0.005 0.000 1.114 93 S CA -0.491 57.688 58.200 -0.035 0.000 1.063 93 S CB 1.559 64.749 63.200 -0.016 0.000 0.996 93 S HN 0.966 nan 8.310 nan 0.000 0.478 94 A N 2.233 125.007 122.820 -0.077 0.000 2.581 94 A HA 0.747 5.068 4.320 0.002 0.000 0.290 94 A C -2.177 175.256 177.584 -0.252 0.000 1.119 94 A CA -0.872 51.128 52.037 -0.061 0.000 0.670 94 A CB 0.836 19.801 19.000 -0.059 0.000 1.280 94 A HN 1.053 nan 8.150 nan 0.000 0.425 95 Y N 0.543 120.512 120.300 -0.551 0.000 2.328 95 Y HA 0.666 5.218 4.550 0.002 0.000 0.337 95 Y C -0.953 174.472 175.900 -0.791 0.000 0.966 95 Y CA -0.587 56.992 58.100 -0.869 0.000 1.136 95 Y CB 0.929 38.552 38.460 -1.395 0.000 1.170 95 Y HN 0.516 nan 8.280 nan 0.000 0.470 96 I N 6.013 126.062 120.570 -0.869 0.000 2.392 96 I HA 0.434 4.605 4.170 0.002 0.000 0.295 96 I C -0.596 175.199 176.117 -0.537 0.000 0.985 96 I CA -0.612 60.360 61.300 -0.547 0.000 1.221 96 I CB 1.675 39.432 38.000 -0.405 0.000 1.366 96 I HN 0.511 nan 8.210 nan 0.000 0.467 97 R N 6.940 127.330 120.500 -0.184 0.000 2.415 97 R HA 0.560 4.901 4.340 0.002 0.000 0.292 97 R C -2.956 173.364 176.300 0.034 0.000 1.295 97 R CA -1.787 54.306 56.100 -0.012 0.000 1.137 97 R CB 0.906 31.322 30.300 0.193 0.000 1.135 97 R HN 0.225 nan 8.270 nan 0.000 0.560 98 P HA 0.224 nan 4.420 nan 0.000 0.285 98 P C -1.273 176.107 177.300 0.132 0.000 1.259 98 P CA -0.464 62.671 63.100 0.059 0.000 0.794 98 P CB 1.107 32.823 31.700 0.028 0.000 0.940 99 L N 4.596 125.906 121.223 0.145 0.000 2.476 99 L HA 0.508 4.849 4.340 0.002 0.000 0.269 99 L C -1.338 175.672 176.870 0.233 0.000 0.965 99 L CA -0.637 54.323 54.840 0.200 0.000 0.845 99 L CB 1.242 43.386 42.059 0.141 0.000 1.259 99 L HN 0.325 nan 8.230 nan 0.000 0.403 100 I N 5.787 126.476 120.570 0.199 0.000 2.339 100 I HA 0.430 4.601 4.170 0.002 0.000 0.290 100 I C -0.700 175.492 176.117 0.124 0.000 0.994 100 I CA -0.577 60.780 61.300 0.095 0.000 1.191 100 I CB 1.337 39.369 38.000 0.053 0.000 1.343 100 I HN 0.441 nan 8.210 nan 0.000 0.458 101 F N 4.325 124.219 119.950 -0.094 0.000 2.613 101 F HA 0.687 5.215 4.527 0.002 0.000 0.310 101 F C -1.148 174.565 175.800 -0.146 0.000 1.085 101 F CA -1.255 56.651 58.000 -0.157 0.000 0.945 101 F CB 0.866 39.812 39.000 -0.090 0.000 1.298 101 F HN -0.053 nan 8.300 nan 0.000 0.455 102 V N 3.102 122.998 119.914 -0.030 0.000 2.427 102 V HA 0.515 4.636 4.120 0.002 0.000 0.268 102 V C 0.795 177.017 176.094 0.213 0.000 1.046 102 V CA 0.426 62.714 62.300 -0.019 0.000 0.970 102 V CB 0.195 31.957 31.823 -0.102 0.000 1.001 102 V HN 1.114 nan 8.190 nan 0.000 0.476 103 G N 3.096 111.963 108.800 0.111 0.000 2.783 103 G HA2 0.103 4.064 3.960 0.002 0.000 0.182 103 G HA3 0.103 4.064 3.960 0.002 0.000 0.182 103 G C -0.018 175.006 174.900 0.206 0.000 1.516 103 G CA -0.339 44.911 45.100 0.250 0.000 1.079 103 G HN 0.654 nan 8.290 nan 0.000 0.573 104 D N -0.041 120.467 120.400 0.179 0.000 2.540 104 D HA 0.234 4.876 4.640 0.002 0.000 0.237 104 D C 0.239 176.579 176.300 0.067 0.000 1.181 104 D CA 0.080 54.159 54.000 0.132 0.000 1.119 104 D CB -0.122 40.739 40.800 0.102 0.000 1.119 104 D HN 0.088 nan 8.370 nan 0.000 0.498 105 V N 2.357 122.306 119.914 0.058 0.000 3.417 105 V HA 0.787 4.908 4.120 0.002 0.000 0.297 105 V C 1.276 177.380 176.094 0.016 0.000 1.271 105 V CA -0.145 62.151 62.300 -0.007 0.000 1.012 105 V CB 1.326 33.077 31.823 -0.120 0.000 1.241 105 V HN 0.473 nan 8.190 nan 0.000 0.477 106 G N -0.132 108.658 108.800 -0.015 0.000 2.647 106 G HA2 0.174 4.135 3.960 0.002 0.000 0.271 106 G HA3 0.174 4.135 3.960 0.002 0.000 0.271 106 G C 0.346 175.306 174.900 0.101 0.000 1.300 106 G CA -0.266 44.847 45.100 0.021 0.000 0.997 106 G HN 0.513 nan 8.290 nan 0.000 0.533 107 M N 0.459 120.108 119.600 0.081 0.000 2.428 107 M HA 0.165 4.646 4.480 0.002 0.000 0.239 107 M C 1.482 177.870 176.300 0.148 0.000 1.121 107 M CA -0.200 55.172 55.300 0.120 0.000 1.019 107 M CB -0.129 32.491 32.600 0.034 0.000 1.485 107 M HN 0.506 nan 8.290 nan 0.000 0.484 108 G N 0.073 108.917 108.800 0.072 0.000 2.483 108 G HA2 0.330 4.291 3.960 0.002 0.000 0.248 108 G HA3 0.330 4.291 3.960 0.002 0.000 0.248 108 G C 1.006 175.871 174.900 -0.059 0.000 1.248 108 G CA -0.551 44.545 45.100 -0.006 0.000 0.838 108 G HN 0.108 nan 8.290 nan 0.000 0.566 109 V N 2.331 122.091 119.914 -0.258 0.000 2.332 109 V HA -0.154 3.967 4.120 0.002 0.000 0.248 109 V C 1.229 177.266 176.094 -0.095 0.000 1.055 109 V CA 1.508 63.549 62.300 -0.431 0.000 1.038 109 V CB -0.813 30.783 31.823 -0.379 0.000 0.651 109 V HN 0.634 nan 8.190 nan 0.000 0.450 110 N N 0.982 119.630 118.700 -0.087 0.000 2.406 110 N HA 0.323 5.064 4.740 0.002 0.000 0.251 110 N C -2.694 172.712 175.510 -0.174 0.000 1.069 110 N CA -1.030 51.970 53.050 -0.082 0.000 0.947 110 N CB 0.702 39.162 38.487 -0.045 0.000 1.111 110 N HN 0.295 nan 8.380 nan 0.000 0.497 111 P HA 0.067 nan 4.420 nan 0.000 0.266 111 P C -2.370 174.728 177.300 -0.336 0.000 1.195 111 P CA -0.785 61.942 63.100 -0.621 0.000 0.768 111 P CB 0.032 30.911 31.700 -1.369 0.000 0.838 112 P HA 0.095 nan 4.420 nan 0.000 0.271 112 P C -0.592 176.768 177.300 0.100 0.000 1.218 112 P CA -0.195 62.882 63.100 -0.039 0.000 0.780 112 P CB 0.504 32.190 31.700 -0.024 0.000 0.901 113 A N 2.034 124.915 122.820 0.101 0.000 2.540 113 A HA 0.386 4.707 4.320 0.002 0.000 0.239 113 A C 1.496 179.158 177.584 0.130 0.000 1.061 113 A CA 0.797 52.914 52.037 0.135 0.000 0.758 113 A CB -1.323 17.720 19.000 0.072 0.000 0.991 113 A HN 0.957 nan 8.150 nan 0.000 0.502 114 G N 0.490 109.357 108.800 0.113 0.000 2.176 114 G HA2 -0.254 3.707 3.960 0.002 0.000 0.253 114 G HA3 -0.254 3.707 3.960 0.002 0.000 0.253 114 G C 0.148 175.076 174.900 0.047 0.000 0.979 114 G CA 0.681 45.808 45.100 0.046 0.000 0.641 114 G HN 2.117 nan 8.290 nan 0.000 0.530 115 Y N 1.203 121.492 120.300 -0.018 0.000 2.357 115 Y HA 0.715 5.266 4.550 0.002 0.000 0.340 115 Y C 0.385 176.268 175.900 -0.028 0.000 1.260 115 Y CA -0.316 57.765 58.100 -0.032 0.000 1.425 115 Y CB 0.920 39.349 38.460 -0.051 0.000 1.326 115 Y HN 0.144 nan 8.280 nan 0.000 0.580 116 S N 0.659 116.302 115.700 -0.096 0.000 2.568 116 S HA 0.485 4.956 4.470 0.002 0.000 0.293 116 S C -0.604 173.941 174.600 -0.091 0.000 1.089 116 S CA -0.685 57.400 58.200 -0.191 0.000 0.945 116 S CB 1.615 64.755 63.200 -0.099 0.000 1.077 116 S HN 0.941 nan 8.310 nan 0.000 0.485 117 T N -0.487 113.979 114.554 -0.147 0.000 2.918 117 T HA 0.514 4.866 4.350 0.002 0.000 0.283 117 T C -0.870 173.686 174.700 -0.240 0.000 1.001 117 T CA -0.828 61.173 62.100 -0.165 0.000 1.041 117 T CB 0.601 69.368 68.868 -0.168 0.000 1.028 117 T HN 0.362 nan 8.240 nan 0.000 0.511 118 D N 0.916 121.015 120.400 -0.502 0.000 2.175 118 D HA 0.527 5.168 4.640 0.002 0.000 0.248 118 D C -0.604 175.378 176.300 -0.529 0.000 1.047 118 D CA -0.262 53.403 54.000 -0.559 0.000 0.883 118 D CB 1.991 42.259 40.800 -0.887 0.000 1.180 118 D HN 0.408 nan 8.370 nan 0.000 0.438 119 V N 2.879 122.712 119.914 -0.135 0.000 2.588 119 V HA 0.479 4.600 4.120 0.002 0.000 0.304 119 V C -0.241 175.968 176.094 0.192 0.000 1.042 119 V CA -0.714 61.630 62.300 0.074 0.000 0.877 119 V CB 1.785 33.742 31.823 0.224 0.000 0.996 119 V HN 0.350 nan 8.190 nan 0.000 0.425 120 I N 4.862 125.539 120.570 0.178 0.000 2.730 120 I HA 0.570 4.741 4.170 0.002 0.000 0.298 120 I C -0.620 175.616 176.117 0.200 0.000 1.089 120 I CA -0.258 61.125 61.300 0.138 0.000 1.041 120 I CB 2.259 40.167 38.000 -0.153 0.000 1.235 120 I HN 0.435 nan 8.210 nan 0.000 0.423 121 I N 4.704 125.430 120.570 0.259 0.000 2.476 121 I HA 0.642 4.813 4.170 0.002 0.000 0.281 121 I C -0.554 175.657 176.117 0.156 0.000 1.040 121 I CA -0.496 60.892 61.300 0.146 0.000 1.094 121 I CB 1.555 39.579 38.000 0.039 0.000 1.219 121 I HN 0.616 nan 8.210 nan 0.000 0.450 122 A N 5.036 127.928 122.820 0.119 0.000 2.337 122 A HA 0.967 5.288 4.320 0.002 0.000 0.329 122 A C -0.595 177.117 177.584 0.212 0.000 1.146 122 A CA -0.467 51.688 52.037 0.197 0.000 0.800 122 A CB 1.564 20.659 19.000 0.158 0.000 1.220 122 A HN 0.764 nan 8.150 nan 0.000 0.472 123 A N 1.237 124.232 122.820 0.293 0.000 2.414 123 A HA 0.919 5.240 4.320 0.002 0.000 0.306 123 A C -0.902 176.884 177.584 0.336 0.000 1.054 123 A CA -0.532 51.572 52.037 0.112 0.000 0.724 123 A CB 0.773 19.793 19.000 0.033 0.000 1.267 123 A HN 1.733 nan 8.150 nan 0.000 0.418 124 F N -0.855 119.221 119.950 0.211 0.000 2.619 124 F HA 0.731 5.259 4.527 0.002 0.000 0.308 124 F C -3.204 172.724 175.800 0.213 0.000 1.097 124 F CA -2.876 55.241 58.000 0.194 0.000 0.953 124 F CB 0.796 39.920 39.000 0.207 0.000 1.287 124 F HN 0.246 nan 8.300 nan 0.000 0.446 125 P HA -0.045 nan 4.420 nan 0.000 0.264 125 P C -0.892 176.652 177.300 0.408 0.000 1.179 125 P CA 0.290 63.542 63.100 0.253 0.000 0.763 125 P CB 0.531 32.322 31.700 0.152 0.000 0.806 135 L N -0.644 120.613 121.223 0.056 0.000 3.284 135 L HA 0.395 4.737 4.340 0.002 0.000 0.294 135 L C 1.308 178.211 176.870 0.056 0.000 1.183 135 L CA 1.042 55.926 54.840 0.073 0.000 1.056 135 L CB 0.765 42.873 42.059 0.081 0.000 1.513 135 L HN 0.249 nan 8.230 nan 0.000 0.601 136 E N -1.029 119.194 120.200 0.039 0.000 2.290 136 E HA 0.019 4.370 4.350 0.002 0.000 0.199 136 E C 1.719 178.340 176.600 0.035 0.000 0.912 136 E CA 0.644 57.062 56.400 0.031 0.000 0.924 136 E CB 0.064 29.774 29.700 0.016 0.000 0.901 136 E HN 0.475 nan 8.360 nan 0.000 0.487 137 Q N 0.449 120.272 119.800 0.037 0.000 2.204 137 Q HA 0.254 4.595 4.340 0.002 0.000 0.198 137 Q C 0.704 176.737 176.000 0.055 0.000 0.946 137 Q CA 0.774 56.601 55.803 0.041 0.000 0.859 137 Q CB 0.459 29.218 28.738 0.034 0.000 0.946 137 Q HN 0.079 nan 8.270 nan 0.000 0.474 138 G N 1.715 110.554 108.800 0.065 0.000 2.570 138 G HA2 -0.020 3.941 3.960 0.002 0.000 0.686 138 G HA3 -0.020 3.941 3.960 0.002 0.000 0.686 138 G C -0.625 174.326 174.900 0.085 0.000 1.257 138 G CA -0.368 44.783 45.100 0.084 0.000 0.846 138 G HN 0.587 nan 8.290 nan 0.000 0.627 139 I N -2.317 118.315 120.570 0.103 0.000 2.982 139 I HA 0.817 4.988 4.170 0.002 0.000 0.312 139 I C -0.880 175.314 176.117 0.127 0.000 1.041 139 I CA -1.258 60.106 61.300 0.107 0.000 1.053 139 I CB 2.201 40.270 38.000 0.115 0.000 1.248 139 I HN 0.336 nan 8.210 nan 0.000 0.471 140 D N 3.045 123.532 120.400 0.145 0.000 2.233 140 D HA 0.615 5.256 4.640 0.002 0.000 0.240 140 D C -0.489 175.991 176.300 0.300 0.000 1.074 140 D CA 0.012 54.137 54.000 0.208 0.000 0.838 140 D CB 2.023 42.925 40.800 0.170 0.000 1.124 140 D HN 0.797 nan 8.370 nan 0.000 0.475 141 A N 2.187 125.167 122.820 0.266 0.000 2.386 141 A HA 0.857 5.178 4.320 0.002 0.000 0.308 141 A C -0.376 177.197 177.584 -0.019 0.000 1.128 141 A CA -0.786 51.345 52.037 0.158 0.000 0.789 141 A CB 1.484 20.541 19.000 0.094 0.000 1.325 141 A HN 0.639 nan 8.150 nan 0.000 0.437 142 M N 0.063 119.505 119.600 -0.264 0.000 2.550 142 M HA 0.735 5.216 4.480 0.002 0.000 0.292 142 M C -1.605 174.580 176.300 -0.191 0.000 1.221 142 M CA -0.773 54.262 55.300 -0.441 0.000 0.873 142 M CB 1.869 33.820 32.600 -1.081 0.000 1.727 142 M HN 0.224 nan 8.290 nan 0.000 0.459 143 V N 2.383 122.231 119.914 -0.111 0.000 2.427 143 V HA 0.230 4.351 4.120 0.002 0.000 0.268 143 V C 0.546 176.614 176.094 -0.043 0.000 1.046 143 V CA -0.145 62.124 62.300 -0.051 0.000 0.970 143 V CB 0.888 32.702 31.823 -0.016 0.000 1.001 143 V HN 0.976 nan 8.190 nan 0.000 0.476 144 S N 3.729 119.419 115.700 -0.017 0.000 2.584 144 S HA 0.065 4.536 4.470 0.002 0.000 0.270 144 S C 1.478 176.087 174.600 0.015 0.000 1.346 144 S CA 0.109 58.325 58.200 0.026 0.000 1.018 144 S CB 0.959 64.210 63.200 0.085 0.000 0.899 144 S HN 1.066 nan 8.310 nan 0.000 0.542 145 S N 2.146 117.841 115.700 -0.007 0.000 2.558 145 S HA 0.152 4.623 4.470 0.002 0.000 0.217 145 S C -0.174 174.276 174.600 -0.250 0.000 0.975 145 S CA -0.559 57.551 58.200 -0.150 0.000 0.912 145 S CB -0.247 62.814 63.200 -0.232 0.000 0.776 145 S HN 0.659 nan 8.310 nan 0.000 0.526 146 W N 2.422 123.708 121.300 -0.023 0.000 2.469 146 W HA 0.551 5.212 4.660 0.002 0.000 0.320 146 W C -0.178 176.325 176.519 -0.026 0.000 1.086 146 W CA -0.985 56.346 57.345 -0.023 0.000 1.211 146 W CB 0.656 30.101 29.460 -0.025 0.000 1.298 146 W HN 0.092 nan 8.180 nan 0.000 0.525 147 N N 1.787 120.616 118.700 0.215 0.000 2.492 147 N HA 0.480 5.221 4.740 0.002 0.000 0.289 147 N C -0.296 175.282 175.510 0.114 0.000 1.133 147 N CA -1.015 52.104 53.050 0.115 0.000 0.961 147 N CB 1.099 39.622 38.487 0.060 0.000 1.186 147 N HN 0.216 nan 8.380 nan 0.000 0.493 148 R N 0.764 121.303 120.500 0.067 0.000 2.531 148 R HA 0.397 4.738 4.340 0.002 0.000 0.273 148 R C -0.032 176.297 176.300 0.049 0.000 1.070 148 R CA -0.638 55.490 56.100 0.046 0.000 1.112 148 R CB 0.594 30.910 30.300 0.026 0.000 1.049 148 R HN 0.636 nan 8.270 nan 0.000 0.508 149 A N 1.735 124.581 122.820 0.043 0.000 2.603 149 A HA 0.158 4.479 4.320 0.002 0.000 0.235 149 A C 0.280 177.891 177.584 0.045 0.000 1.035 149 A CA 0.423 52.489 52.037 0.048 0.000 0.755 149 A CB -0.084 18.945 19.000 0.048 0.000 0.954 149 A HN 0.785 nan 8.150 nan 0.000 0.511 150 A N 4.568 127.415 122.820 0.045 0.000 2.445 150 A HA 0.499 4.820 4.320 0.002 0.000 0.242 150 A C -0.746 176.860 177.584 0.037 0.000 1.075 150 A CA -0.755 51.305 52.037 0.039 0.000 0.777 150 A CB -0.417 18.604 19.000 0.035 0.000 1.013 150 A HN 0.672 nan 8.150 nan 0.000 0.493 151 P HA -0.199 nan 4.420 nan 0.000 0.219 151 P C 0.683 177.996 177.300 0.021 0.000 1.161 151 P CA 2.145 65.263 63.100 0.031 0.000 0.909 151 P CB 0.114 31.832 31.700 0.031 0.000 0.793 152 N N -2.267 116.443 118.700 0.018 0.000 2.635 152 N HA 0.053 4.794 4.740 0.002 0.000 0.307 152 N C 0.529 176.047 175.510 0.014 0.000 1.433 152 N CA 0.061 53.116 53.050 0.009 0.000 0.973 152 N CB -0.211 38.279 38.487 0.006 0.000 1.304 152 N HN 0.090 nan 8.380 nan 0.000 0.507 153 T N -2.776 111.792 114.554 0.024 0.000 3.571 153 T HA 0.392 4.743 4.350 0.002 0.000 0.217 153 T C 0.481 175.209 174.700 0.048 0.000 0.925 153 T CA 0.028 62.150 62.100 0.036 0.000 1.376 153 T CB 0.123 69.017 68.868 0.044 0.000 1.375 153 T HN -0.011 nan 8.240 nan 0.000 0.404 154 I N 4.186 124.795 120.570 0.065 0.000 2.382 154 I HA 0.376 4.547 4.170 0.002 0.000 0.285 154 I C -2.466 173.698 176.117 0.079 0.000 1.007 154 I CA -2.751 58.612 61.300 0.104 0.000 1.142 154 I CB 2.000 40.079 38.000 0.132 0.000 1.289 154 I HN 0.275 nan 8.210 nan 0.000 0.453 155 P HA -0.046 nan 4.420 nan 0.000 0.256 155 P C 0.820 178.146 177.300 0.044 0.000 1.173 155 P CA 0.215 63.316 63.100 0.002 0.000 0.768 155 P CB 0.380 32.020 31.700 -0.100 0.000 0.758 156 T N -0.100 114.470 114.554 0.026 0.000 3.113 156 T HA 0.099 4.450 4.350 0.002 0.000 0.256 156 T C 1.608 176.301 174.700 -0.012 0.000 1.131 156 T CA 0.641 62.756 62.100 0.026 0.000 1.074 156 T CB -0.165 68.719 68.868 0.026 0.000 0.944 156 T HN 0.332 nan 8.240 nan 0.000 0.516 157 A N 1.165 123.959 122.820 -0.043 0.000 2.067 157 A HA 0.683 5.004 4.320 0.002 0.000 0.217 157 A C 1.519 179.055 177.584 -0.080 0.000 1.156 157 A CA 0.372 52.342 52.037 -0.110 0.000 0.683 157 A CB -0.555 18.366 19.000 -0.132 0.000 0.808 157 A HN 0.722 nan 8.150 nan 0.000 0.455 158 A N 0.041 122.856 122.820 -0.009 0.000 2.301 158 A HA 0.525 4.847 4.320 0.002 0.000 0.298 158 A C 0.231 177.848 177.584 0.054 0.000 1.185 158 A CA -0.477 51.589 52.037 0.047 0.000 0.830 158 A CB 0.182 19.283 19.000 0.169 0.000 1.112 158 A HN 0.252 nan 8.150 nan 0.000 0.508 159 K N 2.274 122.657 120.400 -0.029 0.000 2.222 159 K HA 0.460 4.781 4.320 0.002 0.000 0.243 159 K C -0.062 176.437 176.600 -0.167 0.000 1.160 159 K CA -0.025 56.163 56.287 -0.165 0.000 1.090 159 K CB -0.087 32.192 32.500 -0.369 0.000 1.694 159 K HN 0.782 nan 8.250 nan 0.000 0.361 160 A N 1.327 124.195 122.820 0.081 0.000 2.320 160 A HA 0.525 4.846 4.320 0.002 0.000 0.334 160 A C 1.182 178.963 177.584 0.327 0.000 1.147 160 A CA -0.414 51.728 52.037 0.176 0.000 0.820 160 A CB 1.172 20.233 19.000 0.102 0.000 1.218 160 A HN 0.686 nan 8.150 nan 0.000 0.482 161 G N 1.093 110.090 108.800 0.328 0.000 2.459 161 G HA2 -0.062 3.899 3.960 0.002 0.000 0.217 161 G HA3 -0.062 3.899 3.960 0.002 0.000 0.217 161 G C 1.427 176.456 174.900 0.215 0.000 1.183 161 G CA 1.415 46.670 45.100 0.259 0.000 0.776 161 G HN 1.326 nan 8.290 nan 0.000 0.552 162 G N 0.885 109.773 108.800 0.147 0.000 2.499 162 G HA2 -0.267 3.694 3.960 0.002 0.000 0.221 162 G HA3 -0.267 3.694 3.960 0.002 0.000 0.221 162 G C 1.690 176.684 174.900 0.157 0.000 1.109 162 G CA 1.213 46.386 45.100 0.121 0.000 0.749 162 G HN 0.428 nan 8.290 nan 0.000 0.568 163 N N -0.046 118.791 118.700 0.229 0.000 2.223 163 N HA -0.091 4.650 4.740 0.002 0.000 0.185 163 N C 1.466 177.080 175.510 0.172 0.000 1.016 163 N CA 0.634 53.809 53.050 0.209 0.000 0.863 163 N CB -0.442 38.204 38.487 0.265 0.000 0.983 163 N HN 0.409 nan 8.380 nan 0.000 0.429 164 Y N 0.991 121.345 120.300 0.091 0.000 2.680 164 Y HA 0.086 4.637 4.550 0.002 0.000 0.303 164 Y C 1.871 177.767 175.900 -0.006 0.000 1.166 164 Y CA 0.147 58.283 58.100 0.060 0.000 1.344 164 Y CB -0.410 38.100 38.460 0.084 0.000 1.002 164 Y HN 0.079 nan 8.280 nan 0.000 0.537 165 L N -1.705 119.549 121.223 0.052 0.000 2.131 165 L HA -0.239 4.102 4.340 0.002 0.000 0.210 165 L C 2.638 179.428 176.870 -0.133 0.000 1.092 165 L CA 1.542 56.355 54.840 -0.044 0.000 0.759 165 L CB -0.551 41.477 42.059 -0.051 0.000 0.903 165 L HN 0.173 nan 8.230 nan 0.000 0.435 166 S N -0.655 114.970 115.700 -0.124 0.000 2.355 166 S HA -0.167 4.304 4.470 0.002 0.000 0.222 166 S C 2.187 176.672 174.600 -0.191 0.000 1.031 166 S CA 1.738 59.841 58.200 -0.162 0.000 0.993 166 S CB -0.058 63.081 63.200 -0.102 0.000 0.859 166 S HN 0.389 nan 8.310 nan 0.000 0.453 167 S N 1.510 117.060 115.700 -0.250 0.000 2.419 167 S HA -0.047 4.424 4.470 0.002 0.000 0.233 167 S C 1.677 176.195 174.600 -0.137 0.000 1.016 167 S CA 1.186 59.227 58.200 -0.263 0.000 0.974 167 S CB -0.500 62.353 63.200 -0.578 0.000 0.786 167 S HN 0.507 nan 8.310 nan 0.000 0.492 168 L N 1.676 122.833 121.223 -0.111 0.000 2.027 168 L HA 0.064 4.405 4.340 0.002 0.000 0.206 168 L C 1.907 178.690 176.870 -0.145 0.000 1.074 168 L CA 1.565 56.356 54.840 -0.083 0.000 0.745 168 L CB -0.586 41.432 42.059 -0.068 0.000 0.898 168 L HN 0.247 nan 8.230 nan 0.000 0.433 169 L N -1.541 119.527 121.223 -0.259 0.000 2.017 169 L HA -0.201 4.140 4.340 0.002 0.000 0.208 169 L C 2.438 179.175 176.870 -0.223 0.000 1.073 169 L CA 1.214 55.801 54.840 -0.421 0.000 0.745 169 L CB -0.707 40.800 42.059 -0.920 0.000 0.894 169 L HN 0.121 nan 8.230 nan 0.000 0.432 170 V N 0.057 119.893 119.914 -0.130 0.000 2.307 170 V HA -0.197 3.924 4.120 0.002 0.000 0.245 170 V C 2.582 178.671 176.094 -0.009 0.000 1.045 170 V CA 2.061 64.359 62.300 -0.004 0.000 1.024 170 V CB -1.230 30.591 31.823 -0.004 0.000 0.651 170 V HN 0.568 nan 8.190 nan 0.000 0.449 171 G N 0.091 108.873 108.800 -0.029 0.000 2.402 171 G HA2 -0.249 3.712 3.960 0.002 0.000 0.216 171 G HA3 -0.249 3.712 3.960 0.002 0.000 0.216 171 G C 1.882 176.780 174.900 -0.003 0.000 1.162 171 G CA 1.279 46.377 45.100 -0.003 0.000 0.777 171 G HN 0.631 nan 8.290 nan 0.000 0.539 172 S N 0.255 115.940 115.700 -0.025 0.000 2.402 172 S HA -0.075 4.396 4.470 0.002 0.000 0.229 172 S C 2.025 176.601 174.600 -0.041 0.000 1.021 172 S CA 1.634 59.820 58.200 -0.024 0.000 0.974 172 S CB -0.242 62.935 63.200 -0.037 0.000 0.800 172 S HN 0.545 nan 8.310 nan 0.000 0.484 173 E N 1.561 121.730 120.200 -0.052 0.000 2.106 173 E HA -0.084 4.267 4.350 0.002 0.000 0.192 173 E C 2.178 178.637 176.600 -0.236 0.000 0.984 173 E CA 0.944 57.259 56.400 -0.141 0.000 0.806 173 E CB -0.432 29.258 29.700 -0.017 0.000 0.750 173 E HN 0.683 nan 8.360 nan 0.000 0.458 174 A N 0.957 123.731 122.820 -0.076 0.000 1.902 174 A HA -0.159 4.162 4.320 0.002 0.000 0.217 174 A C 2.152 179.816 177.584 0.133 0.000 1.181 174 A CA 1.407 53.454 52.037 0.017 0.000 0.623 174 A CB -0.360 18.661 19.000 0.035 0.000 0.818 174 A HN 0.082 nan 8.150 nan 0.000 0.443 175 R N -0.666 119.876 120.500 0.070 0.000 2.081 175 R HA -0.020 4.321 4.340 0.002 0.000 0.235 175 R C 2.337 178.687 176.300 0.083 0.000 1.131 175 R CA 1.604 57.754 56.100 0.082 0.000 0.960 175 R CB -0.460 29.867 30.300 0.046 0.000 0.856 175 R HN 0.583 nan 8.270 nan 0.000 0.436 176 R N -0.535 119.985 120.500 0.033 0.000 2.152 176 R HA -0.102 4.239 4.340 0.002 0.000 0.232 176 R C 0.752 177.191 176.300 0.232 0.000 1.117 176 R CA 1.540 57.680 56.100 0.068 0.000 0.981 176 R CB -0.067 30.224 30.300 -0.014 0.000 0.870 176 R HN 0.515 nan 8.270 nan 0.000 0.451 177 H N -2.169 117.003 119.070 0.170 0.000 2.520 177 H HA 0.196 4.753 4.556 0.002 0.000 0.284 177 H C 0.735 176.138 175.328 0.125 0.000 1.037 177 H CA -0.038 56.135 56.048 0.208 0.000 1.168 177 H CB 1.083 31.052 29.762 0.344 0.000 1.497 177 H HN 0.495 nan 8.280 nan 0.000 0.547 178 G N 0.364 109.267 108.800 0.171 0.000 2.157 178 G HA2 -0.291 3.670 3.960 0.002 0.000 0.248 178 G HA3 -0.291 3.670 3.960 0.002 0.000 0.248 178 G C -0.417 174.410 174.900 -0.122 0.000 0.979 178 G CA -0.229 44.853 45.100 -0.029 0.000 0.650 178 G HN 0.322 nan 8.290 nan 0.000 0.529 179 Y N -0.460 119.889 120.300 0.081 0.000 2.432 179 Y HA 0.585 5.136 4.550 0.002 0.000 0.322 179 Y C 1.613 177.546 175.900 0.056 0.000 1.246 179 Y CA -0.455 57.687 58.100 0.071 0.000 1.268 179 Y CB 0.958 39.467 38.460 0.081 0.000 1.276 179 Y HN 0.011 nan 8.280 nan 0.000 0.499 180 Q N 0.213 120.148 119.800 0.224 0.000 2.269 180 Q HA 0.058 4.399 4.340 0.002 0.000 0.201 180 Q C -0.276 175.805 176.000 0.134 0.000 0.946 180 Q CA 0.773 56.663 55.803 0.145 0.000 0.877 180 Q CB 0.461 29.269 28.738 0.118 0.000 0.963 180 Q HN 0.527 nan 8.270 nan 0.000 0.472 181 E N -1.773 118.515 120.200 0.147 0.000 2.390 181 E HA 0.576 4.927 4.350 0.002 0.000 0.280 181 E C -1.346 175.292 176.600 0.064 0.000 0.992 181 E CA -0.431 56.029 56.400 0.100 0.000 0.790 181 E CB 1.399 31.157 29.700 0.098 0.000 1.248 181 E HN 0.057 nan 8.360 nan 0.000 0.447 182 G N 1.965 110.785 108.800 0.033 0.000 2.400 182 G HA2 0.665 4.626 3.960 0.002 0.000 0.333 182 G HA3 0.665 4.626 3.960 0.002 0.000 0.333 182 G C -0.704 174.197 174.900 0.003 0.000 1.143 182 G CA -0.601 44.497 45.100 -0.005 0.000 0.914 182 G HN 0.423 nan 8.290 nan 0.000 0.480 183 I N 1.602 122.165 120.570 -0.013 0.000 2.362 183 I HA 0.467 4.638 4.170 0.002 0.000 0.289 183 I C 0.553 176.667 176.117 -0.006 0.000 0.994 183 I CA -0.705 60.590 61.300 -0.009 0.000 1.158 183 I CB 1.901 39.889 38.000 -0.020 0.000 1.315 183 I HN 0.522 nan 8.210 nan 0.000 0.451 184 A N 7.704 130.526 122.820 0.003 0.000 2.310 184 A HA 0.789 5.110 4.320 0.002 0.000 0.299 184 A C -0.448 177.141 177.584 0.009 0.000 1.147 184 A CA -0.459 51.588 52.037 0.017 0.000 0.818 184 A CB 0.665 19.681 19.000 0.026 0.000 1.096 184 A HN 0.700 nan 8.150 nan 0.000 0.495 185 L N 1.690 122.919 121.223 0.011 0.000 2.352 185 L HA 0.366 4.707 4.340 0.002 0.000 0.269 185 L C 0.307 177.186 176.870 0.016 0.000 1.034 185 L CA -1.081 53.762 54.840 0.005 0.000 0.806 185 L CB 1.297 43.344 42.059 -0.020 0.000 1.244 185 L HN 0.925 nan 8.230 nan 0.000 0.447 186 D N 0.556 120.971 120.400 0.025 0.000 2.398 186 D HA 0.030 4.671 4.640 0.002 0.000 0.264 186 D C 1.062 177.361 176.300 -0.002 0.000 1.263 186 D CA -0.385 53.634 54.000 0.030 0.000 1.037 186 D CB 0.499 41.337 40.800 0.064 0.000 1.101 186 D HN 0.297 nan 8.370 nan 0.000 0.551 187 V N -2.261 117.655 119.914 0.004 0.000 3.078 187 V HA -0.091 4.030 4.120 0.002 0.000 0.265 187 V C 1.146 177.199 176.094 -0.068 0.000 1.122 187 V CA 1.129 63.418 62.300 -0.018 0.000 1.141 187 V CB -0.883 30.942 31.823 0.003 0.000 0.735 187 V HN 0.413 nan 8.190 nan 0.000 0.498 188 N N 1.254 119.892 118.700 -0.103 0.000 2.422 188 N HA 0.169 4.910 4.740 0.002 0.000 0.181 188 N C 1.602 176.828 175.510 -0.473 0.000 1.080 188 N CA 1.125 54.025 53.050 -0.249 0.000 0.893 188 N CB 0.845 39.210 38.487 -0.204 0.000 0.973 188 N HN 0.797 nan 8.380 nan 0.000 0.456 189 G N 0.292 108.894 108.800 -0.330 0.000 2.144 189 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 189 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 189 G C -0.370 174.352 174.900 -0.296 0.000 0.988 189 G CA -0.297 44.620 45.100 -0.305 0.000 0.659 189 G HN 0.358 nan 8.290 nan 0.000 0.522 190 Y N -0.359 119.920 120.300 -0.035 0.000 2.403 190 Y HA 0.655 5.206 4.550 0.002 0.000 0.323 190 Y C 1.469 177.337 175.900 -0.053 0.000 1.226 190 Y CA -1.386 56.684 58.100 -0.049 0.000 1.235 190 Y CB 0.974 39.406 38.460 -0.046 0.000 1.248 190 Y HN 0.059 nan 8.280 nan 0.000 0.489 191 I N 1.234 121.870 120.570 0.110 0.000 2.618 191 I HA -0.101 4.070 4.170 0.002 0.000 0.284 191 I C 0.885 177.012 176.117 0.017 0.000 1.146 191 I CA 0.645 61.956 61.300 0.018 0.000 1.425 191 I CB 1.067 39.044 38.000 -0.040 0.000 1.383 191 I HN 0.723 nan 8.210 nan 0.000 0.562 192 S N 4.961 120.666 115.700 0.007 0.000 2.583 192 S HA 0.182 4.653 4.470 0.002 0.000 0.203 192 S C 0.148 174.738 174.600 -0.017 0.000 0.952 192 S CA 0.445 58.650 58.200 0.007 0.000 0.887 192 S CB 0.304 63.516 63.200 0.020 0.000 0.857 192 S HN 0.847 nan 8.310 nan 0.000 0.611 193 E N -1.493 118.698 120.200 -0.015 0.000 2.368 193 E HA 0.476 4.827 4.350 0.002 0.000 0.267 193 E C -0.096 176.500 176.600 -0.005 0.000 1.216 193 E CA -0.781 55.608 56.400 -0.019 0.000 0.891 193 E CB -0.023 29.671 29.700 -0.010 0.000 1.524 193 E HN 0.371 nan 8.360 nan 0.000 0.445 194 G N -0.535 108.271 108.800 0.010 0.000 2.588 194 G HA2 0.389 4.351 3.960 0.002 0.000 0.278 194 G HA3 0.389 4.351 3.960 0.002 0.000 0.278 194 G C 0.890 175.795 174.900 0.007 0.000 1.307 194 G CA -0.153 44.959 45.100 0.021 0.000 1.016 194 G HN 0.705 nan 8.290 nan 0.000 0.503 195 A N -1.023 121.801 122.820 0.007 0.000 1.917 195 A HA 0.185 4.506 4.320 0.002 0.000 0.219 195 A C 1.926 179.471 177.584 -0.065 0.000 1.182 195 A CA 2.288 54.306 52.037 -0.031 0.000 0.633 195 A CB -0.393 18.598 19.000 -0.015 0.000 0.819 195 A HN 1.634 nan 8.150 nan 0.000 0.448 196 G N -0.700 108.110 108.800 0.016 0.000 4.908 196 G HA2 0.449 4.410 3.960 0.002 0.000 0.267 196 G HA3 0.449 4.410 3.960 0.002 0.000 0.267 196 G C -0.447 174.532 174.900 0.130 0.000 0.958 196 G CA 0.324 45.464 45.100 0.067 0.000 0.743 196 G HN 0.510 nan 8.290 nan 0.000 0.410 197 E N 0.385 120.643 120.200 0.098 0.000 2.352 197 E HA 0.256 4.607 4.350 0.002 0.000 0.280 197 E C -1.356 175.298 176.600 0.091 0.000 0.930 197 E CA -0.944 55.528 56.400 0.121 0.000 0.765 197 E CB 0.954 30.741 29.700 0.146 0.000 1.219 197 E HN -0.071 nan 8.360 nan 0.000 0.434 198 N N 1.322 120.084 118.700 0.102 0.000 2.415 198 N HA 0.168 4.909 4.740 0.002 0.000 0.248 198 N C -0.470 175.061 175.510 0.035 0.000 1.271 198 N CA -0.226 52.850 53.050 0.043 0.000 0.913 198 N CB 0.849 39.360 38.487 0.041 0.000 1.129 198 N HN 0.424 nan 8.380 nan 0.000 0.444 199 L N 2.099 123.255 121.223 -0.112 0.000 2.346 199 L HA 0.544 4.885 4.340 0.002 0.000 0.276 199 L C -1.359 175.295 176.870 -0.361 0.000 1.006 199 L CA -0.362 54.402 54.840 -0.126 0.000 0.817 199 L CB 0.734 42.734 42.059 -0.097 0.000 1.272 199 L HN 0.410 nan 8.230 nan 0.000 0.421 200 F N 2.264 121.979 119.950 -0.392 0.000 2.577 200 F HA 0.546 5.074 4.527 0.002 0.000 0.318 200 F C 0.071 175.625 175.800 -0.410 0.000 1.065 200 F CA -0.545 57.133 58.000 -0.538 0.000 0.929 200 F CB 2.173 40.431 39.000 -1.237 0.000 1.237 200 F HN 0.410 nan 8.300 nan 0.000 0.468 201 E N 1.000 121.207 120.200 0.011 0.000 2.317 201 E HA 0.663 5.014 4.350 0.002 0.000 0.270 201 E C -1.660 175.082 176.600 0.237 0.000 0.885 201 E CA -0.974 55.478 56.400 0.087 0.000 0.760 201 E CB 3.232 32.965 29.700 0.055 0.000 1.227 201 E HN 0.234 nan 8.360 nan 0.000 0.434 202 V N 2.911 122.962 119.914 0.228 0.000 2.483 202 V HA 0.229 4.350 4.120 0.002 0.000 0.297 202 V C 0.209 176.447 176.094 0.240 0.000 1.027 202 V CA -0.532 61.926 62.300 0.264 0.000 0.855 202 V CB 1.550 33.508 31.823 0.226 0.000 0.995 202 V HN 0.612 nan 8.190 nan 0.000 0.424 203 K N 2.597 123.189 120.400 0.321 0.000 3.956 203 K HA 0.338 4.659 4.320 0.002 0.000 0.194 203 K C 0.317 177.024 176.600 0.178 0.000 1.153 203 K CA 0.307 56.729 56.287 0.225 0.000 1.676 203 K CB 0.211 32.844 32.500 0.223 0.000 2.322 203 K HN 0.515 nan 8.250 nan 0.000 0.493 204 D N 0.841 121.354 120.400 0.188 0.000 2.896 204 D HA 0.238 4.879 4.640 0.002 0.000 0.240 204 D C -0.032 176.328 176.300 0.099 0.000 1.193 204 D CA 0.633 54.705 54.000 0.120 0.000 0.983 204 D CB 0.022 40.884 40.800 0.103 0.000 1.074 204 D HN 0.728 nan 8.370 nan 0.000 0.496 205 G N 0.053 108.911 108.800 0.098 0.000 2.168 205 G HA2 -0.281 3.680 3.960 0.002 0.000 0.263 205 G HA3 -0.281 3.680 3.960 0.002 0.000 0.263 205 G C 0.387 175.314 174.900 0.046 0.000 0.977 205 G CA 0.131 45.273 45.100 0.069 0.000 0.659 205 G HN 0.404 nan 8.290 nan 0.000 0.533 206 V N 0.814 120.759 119.914 0.051 0.000 2.483 206 V HA 0.705 4.826 4.120 0.002 0.000 0.295 206 V C 0.303 176.314 176.094 -0.139 0.000 1.035 206 V CA -0.941 61.299 62.300 -0.101 0.000 0.896 206 V CB 1.794 33.490 31.823 -0.212 0.000 0.986 206 V HN 0.366 nan 8.190 nan 0.000 0.447 207 L N 5.265 126.365 121.223 -0.205 0.000 2.276 207 L HA 0.621 4.963 4.340 0.002 0.000 0.286 207 L C -0.975 175.728 176.870 -0.278 0.000 1.061 207 L CA 0.461 55.264 54.840 -0.061 0.000 0.807 207 L CB 0.517 42.622 42.059 0.077 0.000 1.177 207 L HN 0.456 nan 8.230 nan 0.000 0.429 208 F N 2.468 122.452 119.950 0.056 0.000 2.508 208 F HA 0.780 5.307 4.527 0.002 0.000 0.325 208 F C 0.123 175.838 175.800 -0.142 0.000 1.090 208 F CA -0.416 57.562 58.000 -0.035 0.000 0.945 208 F CB 2.465 41.431 39.000 -0.056 0.000 1.156 208 F HN 0.412 nan 8.300 nan 0.000 0.463 209 T N 1.814 116.334 114.554 -0.058 0.000 2.982 209 T HA 0.371 4.722 4.350 0.002 0.000 0.321 209 T C -3.052 171.511 174.700 -0.229 0.000 1.229 209 T CA -1.625 60.269 62.100 -0.344 0.000 1.044 209 T CB 2.232 70.699 68.868 -0.669 0.000 1.184 209 T HN 0.063 nan 8.240 nan 0.000 0.477 210 P HA 0.374 nan 4.420 nan 0.000 0.275 210 P C -2.506 174.682 177.300 -0.188 0.000 1.228 210 P CA -1.202 61.800 63.100 -0.164 0.000 0.786 210 P CB -0.157 31.471 31.700 -0.121 0.000 0.927 211 P HA 0.160 nan 4.420 nan 0.000 0.277 211 P C 0.407 177.620 177.300 -0.144 0.000 1.271 211 P CA -0.214 62.708 63.100 -0.297 0.000 0.795 211 P CB 0.234 31.791 31.700 -0.237 0.000 1.101 212 F N -0.761 119.157 119.950 -0.053 0.000 2.269 212 F HA -0.117 4.411 4.527 0.002 0.000 0.301 212 F C 2.153 177.935 175.800 -0.029 0.000 1.082 212 F CA 1.598 59.573 58.000 -0.041 0.000 1.360 212 F CB -2.367 36.613 39.000 -0.034 0.000 1.041 212 F HN 0.234 nan 8.300 nan 0.000 0.512 213 T N -4.194 110.425 114.554 0.108 0.000 3.155 213 T HA -0.050 4.301 4.350 0.002 0.000 0.264 213 T C 1.473 176.203 174.700 0.050 0.000 1.160 213 T CA 0.903 63.041 62.100 0.063 0.000 1.075 213 T CB -0.476 68.404 68.868 0.021 0.000 0.921 213 T HN 0.085 nan 8.240 nan 0.000 0.533 214 S N 1.113 116.839 115.700 0.044 0.000 2.622 214 S HA 0.348 4.819 4.470 0.002 0.000 0.236 214 S C 0.669 175.304 174.600 0.058 0.000 0.956 214 S CA -0.162 58.067 58.200 0.048 0.000 0.971 214 S CB -0.417 62.791 63.200 0.013 0.000 0.782 214 S HN 0.570 nan 8.310 nan 0.000 0.468 215 S N 0.552 116.293 115.700 0.067 0.000 3.561 215 S HA -0.188 4.283 4.470 0.002 0.000 0.318 215 S C 0.219 174.851 174.600 0.053 0.000 1.181 215 S CA 0.490 58.724 58.200 0.058 0.000 0.916 215 S CB -1.659 61.569 63.200 0.047 0.000 0.966 215 S HN 0.810 nan 8.310 nan 0.000 0.550 216 A N 0.678 123.547 122.820 0.081 0.000 2.274 216 A HA 0.718 5.039 4.320 0.002 0.000 0.309 216 A C 0.107 177.740 177.584 0.082 0.000 1.226 216 A CA -0.495 51.589 52.037 0.079 0.000 0.853 216 A CB 0.577 19.628 19.000 0.085 0.000 1.146 216 A HN 0.620 nan 8.150 nan 0.000 0.518 217 L N 4.198 125.429 121.223 0.015 0.000 2.453 217 L HA 0.302 4.643 4.340 0.002 0.000 0.272 217 L C -2.004 174.790 176.870 -0.126 0.000 1.182 217 L CA -1.536 53.264 54.840 -0.066 0.000 0.858 217 L CB 0.923 42.965 42.059 -0.029 0.000 1.120 217 L HN 0.408 nan 8.230 nan 0.000 0.474 218 P HA 0.071 nan 4.420 nan 0.000 0.252 218 P C -0.191 176.993 177.300 -0.194 0.000 1.635 218 P CA 0.003 62.764 63.100 -0.565 0.000 1.206 218 P CB -0.007 31.122 31.700 -0.950 0.000 1.911 219 G N 1.873 110.654 108.800 -0.032 0.000 2.380 219 G HA2 0.007 3.968 3.960 0.002 0.000 0.242 219 G HA3 0.007 3.968 3.960 0.002 0.000 0.242 219 G C 1.021 175.906 174.900 -0.024 0.000 1.298 219 G CA -0.387 44.717 45.100 0.006 0.000 0.878 219 G HN 0.361 nan 8.290 nan 0.000 0.542 220 I N 1.238 121.757 120.570 -0.085 0.000 2.617 220 I HA -0.095 4.076 4.170 0.002 0.000 0.256 220 I C 2.650 178.697 176.117 -0.116 0.000 1.167 220 I CA 0.896 62.076 61.300 -0.200 0.000 1.469 220 I CB 0.078 37.795 38.000 -0.471 0.000 1.098 220 I HN 0.497 nan 8.210 nan 0.000 0.436 221 T N 0.187 114.763 114.554 0.036 0.000 2.896 221 T HA -0.122 4.229 4.350 0.002 0.000 0.263 221 T C 1.998 176.742 174.700 0.073 0.000 1.050 221 T CA 0.778 62.934 62.100 0.092 0.000 1.140 221 T CB -0.190 68.747 68.868 0.116 0.000 0.877 221 T HN 0.290 nan 8.240 nan 0.000 0.457 222 R N 1.252 121.844 120.500 0.153 0.000 2.083 222 R HA -0.180 4.161 4.340 0.002 0.000 0.237 222 R C 2.172 178.614 176.300 0.236 0.000 1.137 222 R CA 2.196 58.485 56.100 0.316 0.000 0.951 222 R CB -0.470 29.980 30.300 0.249 0.000 0.851 222 R HN 0.337 nan 8.270 nan 0.000 0.434 223 D N -0.245 120.211 120.400 0.093 0.000 2.117 223 D HA -0.118 4.523 4.640 0.002 0.000 0.197 223 D C 1.775 178.053 176.300 -0.037 0.000 0.987 223 D CA 1.685 55.709 54.000 0.039 0.000 0.829 223 D CB -0.053 40.731 40.800 -0.027 0.000 0.961 223 D HN 0.386 nan 8.370 nan 0.000 0.460 224 A N 0.170 122.883 122.820 -0.179 0.000 1.902 224 A HA -0.116 4.206 4.320 0.002 0.000 0.217 224 A C 2.437 179.994 177.584 -0.044 0.000 1.181 224 A CA 1.218 53.060 52.037 -0.326 0.000 0.623 224 A CB -0.811 17.913 19.000 -0.459 0.000 0.818 224 A HN 0.397 nan 8.150 nan 0.000 0.443 225 I N -0.381 120.179 120.570 -0.016 0.000 2.226 225 I HA -0.260 3.911 4.170 0.002 0.000 0.245 225 I C 2.267 178.400 176.117 0.027 0.000 1.100 225 I CA 1.322 62.593 61.300 -0.048 0.000 1.374 225 I CB -0.329 37.531 38.000 -0.233 0.000 1.057 225 I HN 0.312 nan 8.210 nan 0.000 0.413 226 I N 0.659 121.296 120.570 0.112 0.000 2.286 226 I HA -0.285 3.886 4.170 0.002 0.000 0.248 226 I C 2.413 178.592 176.117 0.104 0.000 1.115 226 I CA 1.498 62.881 61.300 0.138 0.000 1.392 226 I CB -0.319 37.776 38.000 0.158 0.000 1.065 226 I HN 0.170 nan 8.210 nan 0.000 0.418 227 K N 0.505 120.960 120.400 0.091 0.000 2.155 227 K HA -0.040 4.281 4.320 0.002 0.000 0.203 227 K C 2.090 178.768 176.600 0.129 0.000 1.052 227 K CA 0.997 57.347 56.287 0.105 0.000 0.948 227 K CB -0.008 32.495 32.500 0.006 0.000 0.728 227 K HN 0.287 nan 8.250 nan 0.000 0.448 228 L N 0.426 121.703 121.223 0.089 0.000 2.109 228 L HA -0.112 4.229 4.340 0.002 0.000 0.207 228 L C 2.549 179.487 176.870 0.114 0.000 1.086 228 L CA 0.831 55.746 54.840 0.125 0.000 0.760 228 L CB -0.490 41.634 42.059 0.109 0.000 0.910 228 L HN 0.184 nan 8.230 nan 0.000 0.437 229 A N 0.317 123.185 122.820 0.080 0.000 1.902 229 A HA -0.230 4.091 4.320 0.002 0.000 0.217 229 A C 2.288 179.917 177.584 0.075 0.000 1.181 229 A CA 1.700 53.775 52.037 0.064 0.000 0.623 229 A CB -0.323 18.712 19.000 0.059 0.000 0.818 229 A HN 0.317 nan 8.150 nan 0.000 0.443 230 K N -0.615 119.842 120.400 0.096 0.000 2.148 230 K HA -0.093 4.228 4.320 0.002 0.000 0.204 230 K C 1.900 178.563 176.600 0.104 0.000 1.050 230 K CA 1.141 57.484 56.287 0.093 0.000 0.942 230 K CB -0.069 32.495 32.500 0.108 0.000 0.724 230 K HN 0.356 nan 8.250 nan 0.000 0.446 231 E N 0.894 121.185 120.200 0.151 0.000 2.150 231 E HA -0.099 4.252 4.350 0.002 0.000 0.193 231 E C 1.764 178.415 176.600 0.085 0.000 0.985 231 E CA 0.884 57.369 56.400 0.141 0.000 0.814 231 E CB 0.077 29.919 29.700 0.237 0.000 0.752 231 E HN 0.318 nan 8.360 nan 0.000 0.466 232 L N -0.669 120.601 121.223 0.078 0.000 2.599 232 L HA 0.098 4.439 4.340 0.002 0.000 0.230 232 L C 1.360 178.252 176.870 0.037 0.000 1.141 232 L CA 0.498 55.368 54.840 0.051 0.000 0.877 232 L CB -0.079 42.007 42.059 0.045 0.000 1.009 232 L HN 0.183 nan 8.230 nan 0.000 0.447 233 G N 0.847 109.670 108.800 0.040 0.000 2.136 233 G HA2 -0.271 3.690 3.960 0.002 0.000 0.242 233 G HA3 -0.271 3.690 3.960 0.002 0.000 0.242 233 G C 0.174 175.087 174.900 0.022 0.000 0.989 233 G CA -0.214 44.902 45.100 0.027 0.000 0.682 233 G HN 0.295 nan 8.290 nan 0.000 0.522 234 I N 0.843 121.428 120.570 0.026 0.000 2.365 234 I HA 0.294 4.465 4.170 0.002 0.000 0.291 234 I C 0.826 176.943 176.117 -0.000 0.000 1.004 234 I CA -0.577 60.733 61.300 0.016 0.000 1.311 234 I CB 1.358 39.374 38.000 0.026 0.000 1.401 234 I HN 0.180 nan 8.210 nan 0.000 0.491 235 E N 5.449 125.633 120.200 -0.027 0.000 2.316 235 E HA 0.280 4.631 4.350 0.002 0.000 0.275 235 E C -1.328 175.208 176.600 -0.106 0.000 1.029 235 E CA -0.385 55.979 56.400 -0.060 0.000 0.871 235 E CB 1.084 30.738 29.700 -0.077 0.000 1.022 235 E HN 0.343 nan 8.360 nan 0.000 0.418 236 V N 5.890 125.748 119.914 -0.093 0.000 2.448 236 V HA 0.409 4.531 4.120 0.002 0.000 0.295 236 V C -0.167 175.829 176.094 -0.162 0.000 1.025 236 V CA -0.683 61.551 62.300 -0.110 0.000 0.859 236 V CB 1.586 33.404 31.823 -0.008 0.000 0.988 236 V HN 0.659 nan 8.190 nan 0.000 0.431 237 R N 2.916 123.252 120.500 -0.274 0.000 2.388 237 R HA 0.386 4.727 4.340 0.002 0.000 0.314 237 R C -0.465 175.770 176.300 -0.109 0.000 0.959 237 R CA -0.503 55.467 56.100 -0.217 0.000 0.851 237 R CB 2.135 32.238 30.300 -0.328 0.000 1.168 237 R HN 0.766 nan 8.270 nan 0.000 0.472 238 E N 4.659 124.804 120.200 -0.093 0.000 2.001 238 E HA 0.050 4.401 4.350 0.002 0.000 0.279 238 E C -0.892 175.652 176.600 -0.093 0.000 1.045 238 E CA -0.186 56.143 56.400 -0.117 0.000 0.833 238 E CB 0.648 30.247 29.700 -0.169 0.000 1.077 238 E HN 0.546 nan 8.360 nan 0.000 0.397 239 Q N 1.247 121.013 119.800 -0.056 0.000 2.534 239 Q HA 0.397 4.738 4.340 0.002 0.000 0.290 239 Q C -1.114 174.820 176.000 -0.109 0.000 0.991 239 Q CA -1.048 54.715 55.803 -0.066 0.000 0.783 239 Q CB 1.168 29.907 28.738 0.001 0.000 1.470 239 Q HN 0.158 nan 8.270 nan 0.000 0.406 240 V N 1.927 121.735 119.914 -0.177 0.000 2.673 240 V HA 0.136 4.257 4.120 0.002 0.000 0.303 240 V C -0.066 175.880 176.094 -0.248 0.000 1.046 240 V CA 0.234 62.371 62.300 -0.272 0.000 1.126 240 V CB 0.149 31.680 31.823 -0.487 0.000 0.934 240 V HN 0.548 nan 8.190 nan 0.000 0.487 241 L N 4.591 125.698 121.223 -0.193 0.000 2.365 241 L HA 0.529 4.870 4.340 0.002 0.000 0.273 241 L C 0.389 177.233 176.870 -0.044 0.000 1.000 241 L CA -0.361 54.393 54.840 -0.145 0.000 0.819 241 L CB 2.284 44.261 42.059 -0.138 0.000 1.284 241 L HN 0.781 nan 8.230 nan 0.000 0.418 242 S N 1.833 117.513 115.700 -0.034 0.000 2.632 242 S HA 0.284 4.755 4.470 0.002 0.000 0.267 242 S C 0.966 175.543 174.600 -0.038 0.000 1.276 242 S CA -0.596 57.636 58.200 0.055 0.000 0.998 242 S CB 1.594 64.812 63.200 0.030 0.000 0.953 242 S HN 0.736 nan 8.310 nan 0.000 0.547 243 R N 0.735 121.212 120.500 -0.039 0.000 2.081 243 R HA -0.118 4.223 4.340 0.002 0.000 0.235 243 R C 1.622 177.754 176.300 -0.279 0.000 1.131 243 R CA 1.919 57.940 56.100 -0.132 0.000 0.960 243 R CB -0.712 29.541 30.300 -0.078 0.000 0.856 243 R HN 0.864 nan 8.270 nan 0.000 0.436 244 E N 0.266 120.375 120.200 -0.152 0.000 2.209 244 E HA -0.156 4.195 4.350 0.002 0.000 0.196 244 E C 1.842 178.321 176.600 -0.202 0.000 0.993 244 E CA 1.631 57.961 56.400 -0.117 0.000 0.819 244 E CB -0.158 29.568 29.700 0.043 0.000 0.745 244 E HN 0.446 nan 8.360 nan 0.000 0.477 245 S N 0.596 116.182 115.700 -0.191 0.000 2.440 245 S HA -0.171 4.300 4.470 0.002 0.000 0.238 245 S C 1.904 176.378 174.600 -0.209 0.000 1.010 245 S CA 0.830 58.918 58.200 -0.186 0.000 0.972 245 S CB -0.431 62.642 63.200 -0.212 0.000 0.774 245 S HN 0.230 nan 8.310 nan 0.000 0.501 246 L N -0.587 120.431 121.223 -0.342 0.000 2.141 246 L HA -0.022 4.319 4.340 0.002 0.000 0.209 246 L C 2.194 178.941 176.870 -0.204 0.000 1.094 246 L CA 1.342 55.989 54.840 -0.321 0.000 0.763 246 L CB -0.534 41.257 42.059 -0.448 0.000 0.908 246 L HN 0.401 nan 8.230 nan 0.000 0.437 247 Y N -1.285 119.014 120.300 -0.002 0.000 2.517 247 Y HA 0.032 4.583 4.550 0.002 0.000 0.281 247 Y C 2.061 177.964 175.900 0.005 0.000 1.125 247 Y CA -0.108 57.996 58.100 0.007 0.000 1.283 247 Y CB 0.150 38.613 38.460 0.005 0.000 1.042 247 Y HN 0.077 nan 8.280 nan 0.000 0.547 248 L N -0.551 120.725 121.223 0.089 0.000 2.513 248 L HA 0.302 4.643 4.340 0.002 0.000 0.222 248 L C 1.272 178.157 176.870 0.025 0.000 1.096 248 L CA -0.395 54.475 54.840 0.050 0.000 0.857 248 L CB -0.146 41.919 42.059 0.011 0.000 1.026 248 L HN 0.029 nan 8.230 nan 0.000 0.469 249 A N 0.333 123.159 122.820 0.009 0.000 2.445 249 A HA 0.024 4.346 4.320 0.002 0.000 0.242 249 A C 0.554 178.177 177.584 0.064 0.000 1.075 249 A CA -0.131 51.920 52.037 0.023 0.000 0.777 249 A CB 0.233 19.240 19.000 0.011 0.000 1.013 249 A HN 0.133 nan 8.150 nan 0.000 0.493 250 D N 0.398 120.848 120.400 0.083 0.000 2.194 250 D HA 0.067 4.708 4.640 0.002 0.000 0.204 250 D C 0.257 176.622 176.300 0.108 0.000 0.964 250 D CA 1.358 55.413 54.000 0.092 0.000 0.846 250 D CB 0.268 41.126 40.800 0.096 0.000 0.962 250 D HN 0.763 nan 8.370 nan 0.000 0.490 251 E N -0.785 119.493 120.200 0.130 0.000 2.390 251 E HA 0.570 4.921 4.350 0.002 0.000 0.277 251 E C -1.337 175.367 176.600 0.172 0.000 0.939 251 E CA -0.740 55.759 56.400 0.165 0.000 0.769 251 E CB 3.382 33.206 29.700 0.208 0.000 1.251 251 E HN -0.308 nan 8.360 nan 0.000 0.450 252 V N 2.159 122.192 119.914 0.198 0.000 2.851 252 V HA 0.607 4.728 4.120 0.002 0.000 0.307 252 V C -1.329 174.926 176.094 0.267 0.000 1.129 252 V CA -0.896 61.492 62.300 0.147 0.000 0.932 252 V CB 1.275 33.152 31.823 0.089 0.000 1.024 252 V HN 0.683 nan 8.190 nan 0.000 0.426 253 F N 2.639 122.670 119.950 0.135 0.000 2.668 253 F HA 0.880 5.408 4.527 0.002 0.000 0.309 253 F C -1.109 174.794 175.800 0.171 0.000 1.117 253 F CA -1.194 56.876 58.000 0.116 0.000 0.951 253 F CB 1.684 40.717 39.000 0.055 0.000 1.323 253 F HN 0.274 nan 8.300 nan 0.000 0.451 254 M N 2.553 122.376 119.600 0.372 0.000 2.528 254 M HA 0.630 5.111 4.480 0.002 0.000 0.318 254 M C -0.515 175.991 176.300 0.343 0.000 1.195 254 M CA -0.603 54.866 55.300 0.281 0.000 1.000 254 M CB 1.793 34.512 32.600 0.199 0.000 1.615 254 M HN 0.871 nan 8.290 nan 0.000 0.469 255 S N 0.050 115.926 115.700 0.293 0.000 2.541 255 S HA 0.982 5.453 4.470 0.002 0.000 0.280 255 S C -0.587 174.126 174.600 0.189 0.000 1.112 255 S CA -0.404 57.936 58.200 0.232 0.000 0.925 255 S CB 2.456 65.831 63.200 0.292 0.000 1.067 255 S HN 1.161 nan 8.310 nan 0.000 0.479 256 G N 0.587 109.481 108.800 0.156 0.000 2.466 256 G HA2 0.459 4.421 3.960 0.002 0.000 0.291 256 G HA3 0.459 4.421 3.960 0.002 0.000 0.291 256 G C 0.103 175.124 174.900 0.202 0.000 1.460 256 G CA -0.144 45.066 45.100 0.183 0.000 0.791 256 G HN 0.586 nan 8.290 nan 0.000 0.505 257 T N 0.907 115.601 114.554 0.233 0.000 2.708 257 T HA -0.026 4.325 4.350 0.002 0.000 0.266 257 T C 2.729 177.573 174.700 0.239 0.000 1.037 257 T CA 2.678 64.924 62.100 0.243 0.000 1.146 257 T CB -0.296 68.668 68.868 0.159 0.000 0.865 257 T HN 0.894 nan 8.240 nan 0.000 0.435 258 A N 1.081 124.059 122.820 0.264 0.000 1.897 258 A HA 0.372 4.693 4.320 0.002 0.000 0.215 258 A C 2.490 180.287 177.584 0.354 0.000 1.181 258 A CA 1.463 53.668 52.037 0.280 0.000 0.620 258 A CB -0.814 18.321 19.000 0.224 0.000 0.821 258 A HN 0.485 nan 8.150 nan 0.000 0.443 259 A N -1.455 121.531 122.820 0.277 0.000 2.123 259 A HA 0.260 4.581 4.320 0.002 0.000 0.214 259 A C 0.946 178.660 177.584 0.216 0.000 1.152 259 A CA 1.227 53.410 52.037 0.244 0.000 0.728 259 A CB -0.286 18.836 19.000 0.203 0.000 0.814 259 A HN 0.594 nan 8.150 nan 0.000 0.464 260 E N -1.628 118.689 120.200 0.194 0.000 3.221 260 E HA -0.265 4.086 4.350 0.002 0.000 0.410 260 E C -0.326 176.220 176.600 -0.089 0.000 1.531 260 E CA 1.797 58.232 56.400 0.058 0.000 1.285 260 E CB -1.068 28.783 29.700 0.251 0.000 1.542 260 E HN 0.475 nan 8.360 nan 0.000 0.482 261 I N 1.525 122.034 120.570 -0.102 0.000 2.437 261 I HA 0.228 4.399 4.170 0.002 0.000 0.279 261 I C -0.809 175.323 176.117 0.024 0.000 1.028 261 I CA -0.271 60.956 61.300 -0.123 0.000 1.142 261 I CB 1.550 39.309 38.000 -0.403 0.000 1.266 261 I HN 0.125 nan 8.210 nan 0.000 0.461 262 T N 7.182 121.813 114.554 0.128 0.000 2.770 262 T HA 0.331 4.682 4.350 0.002 0.000 0.297 262 T C -2.413 172.400 174.700 0.189 0.000 0.997 262 T CA -1.383 60.806 62.100 0.148 0.000 0.949 262 T CB 1.038 70.002 68.868 0.159 0.000 0.941 262 T HN 0.296 nan 8.240 nan 0.000 0.457 263 P HA 0.231 nan 4.420 nan 0.000 0.271 263 P C -0.810 176.592 177.300 0.169 0.000 1.218 263 P CA -0.368 62.837 63.100 0.176 0.000 0.780 263 P CB 0.851 32.613 31.700 0.103 0.000 0.901 264 V N 4.818 124.843 119.914 0.184 0.000 2.357 264 V HA 0.255 4.376 4.120 0.002 0.000 0.284 264 V C 1.787 177.963 176.094 0.136 0.000 1.018 264 V CA -0.425 61.966 62.300 0.151 0.000 0.841 264 V CB 1.040 32.949 31.823 0.144 0.000 0.991 264 V HN 0.595 nan 8.190 nan 0.000 0.437 265 R N 2.668 123.240 120.500 0.121 0.000 2.280 265 R HA 0.229 4.570 4.340 0.002 0.000 0.195 265 R C 0.469 176.836 176.300 0.112 0.000 0.935 265 R CA 0.524 56.688 56.100 0.107 0.000 1.033 265 R CB 0.366 30.720 30.300 0.089 0.000 0.964 265 R HN 0.654 nan 8.270 nan 0.000 0.489 266 S N -0.625 115.153 115.700 0.131 0.000 2.543 266 S HA 0.492 4.963 4.470 0.002 0.000 0.274 266 S C -1.030 173.677 174.600 0.179 0.000 1.149 266 S CA -0.913 57.377 58.200 0.149 0.000 0.866 266 S CB 2.416 65.701 63.200 0.140 0.000 1.111 266 S HN -0.064 nan 8.310 nan 0.000 0.457 267 V N 2.372 122.407 119.914 0.202 0.000 2.483 267 V HA 0.506 4.627 4.120 0.002 0.000 0.297 267 V C -0.658 175.594 176.094 0.263 0.000 1.027 267 V CA -0.531 61.895 62.300 0.209 0.000 0.855 267 V CB 1.211 33.141 31.823 0.179 0.000 0.995 267 V HN 1.105 nan 8.190 nan 0.000 0.424 268 D N 3.944 124.458 120.400 0.190 0.000 2.837 268 D HA -0.198 4.444 4.640 0.002 0.000 0.230 268 D C 1.339 177.756 176.300 0.195 0.000 1.152 268 D CA 1.891 55.989 54.000 0.165 0.000 0.736 268 D CB -1.152 39.740 40.800 0.154 0.000 1.084 268 D HN 1.501 nan 8.370 nan 0.000 0.429 269 G N -0.877 108.081 108.800 0.264 0.000 2.179 269 G HA2 -0.334 3.627 3.960 0.002 0.000 0.260 269 G HA3 -0.334 3.627 3.960 0.002 0.000 0.260 269 G C 0.381 175.335 174.900 0.090 0.000 0.977 269 G CA 0.250 45.448 45.100 0.163 0.000 0.641 269 G HN 0.532 nan 8.290 nan 0.000 0.533 270 I N 1.672 122.297 120.570 0.091 0.000 2.304 270 I HA 0.229 4.400 4.170 0.002 0.000 0.291 270 I C 0.902 177.085 176.117 0.111 0.000 1.018 270 I CA -0.503 60.831 61.300 0.057 0.000 1.260 270 I CB 1.450 39.436 38.000 -0.024 0.000 1.390 270 I HN 0.239 nan 8.210 nan 0.000 0.475 271 Q N 5.303 125.152 119.800 0.082 0.000 2.330 271 Q HA 0.147 4.488 4.340 0.002 0.000 0.279 271 Q C -0.968 175.092 176.000 0.100 0.000 1.024 271 Q CA -0.231 55.624 55.803 0.087 0.000 0.900 271 Q CB 1.112 29.888 28.738 0.063 0.000 1.221 271 Q HN 0.488 nan 8.270 nan 0.000 0.396 272 V N 4.288 124.265 119.914 0.104 0.000 2.320 272 V HA 0.249 4.370 4.120 0.002 0.000 0.265 272 V C 0.641 176.788 176.094 0.089 0.000 1.048 272 V CA 0.014 62.377 62.300 0.105 0.000 0.865 272 V CB 0.218 32.108 31.823 0.112 0.000 1.043 272 V HN 1.023 nan 8.190 nan 0.000 0.474 273 G N 4.442 113.290 108.800 0.080 0.000 2.203 273 G HA2 -0.227 3.734 3.960 0.002 0.000 0.227 273 G HA3 -0.227 3.734 3.960 0.002 0.000 0.227 273 G C 0.474 175.412 174.900 0.063 0.000 0.477 273 G CA 1.062 46.203 45.100 0.069 0.000 1.025 273 G HN 1.111 nan 8.290 nan 0.000 0.388 274 E N -1.449 118.783 120.200 0.055 0.000 4.155 274 E HA -0.253 4.098 4.350 0.002 0.000 0.367 274 E C 1.778 178.408 176.600 0.050 0.000 0.631 274 E CA 1.365 57.794 56.400 0.048 0.000 1.351 274 E CB -1.493 28.234 29.700 0.045 0.000 1.759 274 E HN 2.436 nan 8.360 nan 0.000 0.401 275 G N 0.931 109.767 108.800 0.059 0.000 2.258 275 G HA2 -0.381 3.581 3.960 0.002 0.000 0.274 275 G HA3 -0.381 3.581 3.960 0.002 0.000 0.274 275 G C 0.108 175.043 174.900 0.058 0.000 1.021 275 G CA 1.338 46.474 45.100 0.061 0.000 0.798 275 G HN 0.279 nan 8.290 nan 0.000 0.507 276 R N -1.943 118.593 120.500 0.059 0.000 2.831 276 R HA 0.554 4.895 4.340 0.002 0.000 0.266 276 R C 0.074 176.411 176.300 0.061 0.000 1.051 276 R CA -0.472 55.661 56.100 0.054 0.000 0.943 276 R CB 0.698 31.024 30.300 0.043 0.000 1.228 276 R HN 0.369 nan 8.270 nan 0.000 0.467 277 C N 1.894 121.227 119.300 0.054 0.000 2.592 277 C HA 0.241 4.702 4.460 0.002 0.000 0.408 277 C C 1.181 176.200 174.990 0.048 0.000 1.436 277 C CA 0.210 59.259 59.018 0.051 0.000 1.595 277 C CB -1.232 26.529 27.740 0.035 0.000 2.487 277 C HN 0.774 nan 8.230 nan 0.000 0.610 278 G N 7.220 116.057 108.800 0.061 0.000 2.599 278 G HA2 0.395 4.356 3.960 0.002 0.000 0.264 278 G HA3 0.395 4.356 3.960 0.002 0.000 0.264 278 G C -1.115 173.809 174.900 0.040 0.000 1.200 278 G CA -0.434 44.703 45.100 0.062 0.000 0.896 278 G HN 0.607 nan 8.290 nan 0.000 0.536 279 P HA -0.105 nan 4.420 nan 0.000 0.216 279 P C 1.899 179.212 177.300 0.022 0.000 1.153 279 P CA 0.888 64.006 63.100 0.031 0.000 0.848 279 P CB 0.105 31.827 31.700 0.037 0.000 0.787 280 V N 0.332 120.270 119.914 0.040 0.000 2.453 280 V HA -0.156 3.965 4.120 0.002 0.000 0.247 280 V C 2.662 178.741 176.094 -0.026 0.000 1.048 280 V CA 2.401 64.723 62.300 0.036 0.000 1.049 280 V CB -1.992 29.885 31.823 0.089 0.000 0.672 280 V HN 0.167 nan 8.190 nan 0.000 0.457 281 T N -0.523 114.000 114.554 -0.052 0.000 2.746 281 T HA -0.170 4.181 4.350 0.002 0.000 0.267 281 T C 2.059 176.621 174.700 -0.231 0.000 1.039 281 T CA 1.129 63.060 62.100 -0.282 0.000 1.142 281 T CB -0.195 68.549 68.868 -0.208 0.000 0.866 281 T HN 0.256 nan 8.240 nan 0.000 0.444 282 K N 1.261 121.605 120.400 -0.092 0.000 2.002 282 K HA 0.015 4.337 4.320 0.002 0.000 0.209 282 K C 2.521 179.101 176.600 -0.034 0.000 1.048 282 K CA 1.237 57.499 56.287 -0.042 0.000 0.930 282 K CB -0.338 32.159 32.500 -0.004 0.000 0.714 282 K HN 0.316 nan 8.250 nan 0.000 0.438 283 R N 0.334 120.816 120.500 -0.031 0.000 2.091 283 R HA -0.069 4.272 4.340 0.002 0.000 0.238 283 R C 2.468 178.747 176.300 -0.034 0.000 1.136 283 R CA 1.404 57.494 56.100 -0.016 0.000 0.959 283 R CB -0.388 29.909 30.300 -0.004 0.000 0.856 283 R HN 0.203 nan 8.270 nan 0.000 0.437 284 I N 0.546 121.060 120.570 -0.094 0.000 2.315 284 I HA -0.267 3.904 4.170 0.002 0.000 0.248 284 I C 2.482 178.517 176.117 -0.136 0.000 1.117 284 I CA 1.256 62.476 61.300 -0.134 0.000 1.404 284 I CB -0.258 37.591 38.000 -0.253 0.000 1.071 284 I HN 0.255 nan 8.210 nan 0.000 0.419 285 Q N 0.383 120.096 119.800 -0.145 0.000 2.050 285 Q HA -0.259 4.082 4.340 0.002 0.000 0.202 285 Q C 2.298 178.373 176.000 0.125 0.000 0.980 285 Q CA 1.611 57.386 55.803 -0.046 0.000 0.840 285 Q CB -0.071 28.714 28.738 0.078 0.000 0.898 285 Q HN 0.548 nan 8.270 nan 0.000 0.424 286 Q N -0.198 119.671 119.800 0.114 0.000 2.061 286 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 286 Q C 2.072 178.117 176.000 0.075 0.000 0.984 286 Q CA 1.463 57.343 55.803 0.128 0.000 0.846 286 Q CB -0.235 28.544 28.738 0.069 0.000 0.902 286 Q HN 0.374 nan 8.270 nan 0.000 0.421 287 A N 0.346 123.185 122.820 0.032 0.000 1.933 287 A HA -0.189 4.132 4.320 0.002 0.000 0.218 287 A C 1.851 179.413 177.584 -0.036 0.000 1.175 287 A CA 1.101 53.144 52.037 0.011 0.000 0.628 287 A CB -0.707 18.312 19.000 0.031 0.000 0.814 287 A HN 0.436 nan 8.150 nan 0.000 0.444 288 F N -0.307 119.501 119.950 -0.235 0.000 2.060 288 F HA -0.111 4.417 4.527 0.002 0.000 0.295 288 F C 1.818 177.312 175.800 -0.511 0.000 1.120 288 F CA 1.725 59.471 58.000 -0.423 0.000 1.205 288 F CB -0.407 38.224 39.000 -0.614 0.000 0.986 288 F HN 0.201 nan 8.300 nan 0.000 0.470 289 F N 0.766 120.682 119.950 -0.057 0.000 2.365 289 F HA 0.065 4.593 4.527 0.002 0.000 0.300 289 F C 2.617 178.302 175.800 -0.192 0.000 1.090 289 F CA 0.947 58.905 58.000 -0.070 0.000 1.408 289 F CB -1.540 37.540 39.000 0.133 0.000 1.060 289 F HN 0.076 nan 8.300 nan 0.000 0.534 290 G N -0.074 108.687 108.800 -0.066 0.000 2.498 290 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 290 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 290 G C 1.768 176.506 174.900 -0.269 0.000 1.119 290 G CA 0.379 45.413 45.100 -0.110 0.000 0.766 290 G HN 0.351 nan 8.290 nan 0.000 0.552 291 L N -0.753 120.156 121.223 -0.524 0.000 2.131 291 L HA 0.045 4.387 4.340 0.002 0.000 0.210 291 L C 2.034 178.542 176.870 -0.604 0.000 1.092 291 L CA 0.781 55.232 54.840 -0.649 0.000 0.759 291 L CB -0.238 41.213 42.059 -1.013 0.000 0.903 291 L HN 0.258 nan 8.230 nan 0.000 0.435 292 F N -2.089 117.766 119.950 -0.160 0.000 2.765 292 F HA 0.049 4.577 4.527 0.002 0.000 0.302 292 F C 1.922 177.699 175.800 -0.038 0.000 1.111 292 F CA 0.100 58.078 58.000 -0.036 0.000 1.359 292 F CB -0.117 38.837 39.000 -0.077 0.000 1.097 292 F HN -0.122 nan 8.300 nan 0.000 0.577 293 T N -1.460 113.014 114.554 -0.133 0.000 2.971 293 T HA 0.302 4.653 4.350 0.002 0.000 0.252 293 T C 1.837 176.204 174.700 -0.556 0.000 1.022 293 T CA 0.786 62.770 62.100 -0.194 0.000 0.980 293 T CB 0.565 69.390 68.868 -0.071 0.000 1.044 293 T HN 0.387 nan 8.240 nan 0.000 0.501 294 G N 1.739 110.072 108.800 -0.779 0.000 2.213 294 G HA2 -0.248 3.713 3.960 0.002 0.000 0.236 294 G HA3 -0.248 3.713 3.960 0.002 0.000 0.236 294 G C 0.815 175.558 174.900 -0.261 0.000 0.991 294 G CA 0.440 45.117 45.100 -0.704 0.000 0.629 294 G HN 0.500 nan 8.290 nan 0.000 0.517 295 E N 0.178 120.259 120.200 -0.199 0.000 2.077 295 E HA -0.018 4.333 4.350 0.002 0.000 0.193 295 E C 0.609 177.156 176.600 -0.089 0.000 0.989 295 E CA 1.304 57.640 56.400 -0.106 0.000 0.800 295 E CB -0.060 29.596 29.700 -0.073 0.000 0.746 295 E HN 0.457 nan 8.360 nan 0.000 0.452 296 T N 1.635 116.122 114.554 -0.112 0.000 2.733 296 T HA 0.099 4.450 4.350 0.002 0.000 0.294 296 T C -0.267 174.392 174.700 -0.068 0.000 0.956 296 T CA -0.345 61.711 62.100 -0.073 0.000 0.987 296 T CB 1.342 70.166 68.868 -0.075 0.000 0.920 296 T HN 0.043 nan 8.240 nan 0.000 0.470 297 E N 2.724 122.891 120.200 -0.055 0.000 2.376 297 E HA -0.046 4.305 4.350 0.002 0.000 0.266 297 E C -0.347 176.214 176.600 -0.065 0.000 1.009 297 E CA -0.342 56.017 56.400 -0.069 0.000 0.902 297 E CB 0.499 30.134 29.700 -0.108 0.000 0.972 297 E HN 0.461 nan 8.360 nan 0.000 0.439 298 D N 4.902 125.278 120.400 -0.040 0.000 2.551 298 D HA 0.025 4.666 4.640 0.002 0.000 0.223 298 D C 0.526 176.715 176.300 -0.185 0.000 1.144 298 D CA 0.155 54.148 54.000 -0.011 0.000 1.025 298 D CB 0.170 41.010 40.800 0.066 0.000 1.085 298 D HN 0.352 nan 8.370 nan 0.000 0.506 299 K N 1.607 121.712 120.400 -0.491 0.000 2.211 299 K HA -0.060 4.261 4.320 0.002 0.000 0.203 299 K C 1.203 177.314 176.600 -0.816 0.000 1.050 299 K CA 0.832 56.614 56.287 -0.842 0.000 0.945 299 K CB 0.270 31.899 32.500 -1.451 0.000 0.732 299 K HN 0.567 nan 8.250 nan 0.000 0.451 300 W N 0.110 121.056 121.300 -0.590 0.000 3.114 300 W HA 0.181 4.842 4.660 0.002 0.000 0.279 300 W C 0.717 177.014 176.519 -0.371 0.000 1.277 300 W CA 0.377 57.354 57.345 -0.614 0.000 1.630 300 W CB 0.222 28.954 29.460 -1.212 0.000 1.087 300 W HN 0.218 nan 8.180 nan 0.000 0.637 301 G N 0.512 109.281 108.800 -0.052 0.000 2.248 301 G HA2 -0.264 3.697 3.960 0.002 0.000 0.252 301 G HA3 -0.264 3.697 3.960 0.002 0.000 0.252 301 G C 0.215 175.262 174.900 0.246 0.000 1.085 301 G CA -0.020 45.127 45.100 0.079 0.000 0.845 301 G HN 0.200 nan 8.290 nan 0.000 0.494 302 W N -0.392 121.001 121.300 0.155 0.000 2.770 302 W HA 0.358 5.019 4.660 0.002 0.000 0.256 302 W C 1.403 178.000 176.519 0.131 0.000 1.291 302 W CA 0.063 57.446 57.345 0.063 0.000 1.396 302 W CB -0.102 29.387 29.460 0.048 0.000 1.114 302 W HN 0.308 nan 8.180 nan 0.000 0.637 303 L N 1.682 123.147 121.223 0.403 0.000 2.255 303 L HA 0.218 4.559 4.340 0.002 0.000 0.289 303 L C -0.491 176.528 176.870 0.249 0.000 1.046 303 L CA -0.267 54.787 54.840 0.356 0.000 0.816 303 L CB 0.605 42.856 42.059 0.321 0.000 1.197 303 L HN -0.325 nan 8.230 nan 0.000 0.427 304 D N 3.024 123.571 120.400 0.245 0.000 2.329 304 D HA 0.160 4.801 4.640 0.002 0.000 0.232 304 D C -0.278 176.124 176.300 0.169 0.000 1.088 304 D CA -0.293 53.827 54.000 0.199 0.000 0.835 304 D CB 1.003 41.957 40.800 0.257 0.000 1.078 304 D HN 0.396 nan 8.370 nan 0.000 0.495 305 Q N 2.497 122.371 119.800 0.124 0.000 2.337 305 Q HA 0.087 4.428 4.340 0.002 0.000 0.270 305 Q C 0.959 177.010 176.000 0.085 0.000 1.002 305 Q CA -0.414 55.445 55.803 0.093 0.000 0.888 305 Q CB 1.822 30.597 28.738 0.062 0.000 1.222 305 Q HN 0.457 nan 8.270 nan 0.000 0.400 306 V N 2.846 122.800 119.914 0.067 0.000 2.323 306 V HA -0.224 3.897 4.120 0.002 0.000 0.244 306 V C 0.223 176.345 176.094 0.047 0.000 1.041 306 V CA 1.430 63.760 62.300 0.051 0.000 1.025 306 V CB -0.274 31.568 31.823 0.032 0.000 0.656 306 V HN 0.767 nan 8.190 nan 0.000 0.451 307 N N 1.240 119.964 118.700 0.041 0.000 2.421 307 N HA 0.286 5.027 4.740 0.002 0.000 0.260 307 N C -0.274 175.255 175.510 0.032 0.000 1.173 307 N CA 0.007 53.078 53.050 0.034 0.000 0.960 307 N CB 0.278 38.783 38.487 0.029 0.000 1.273 307 N HN 0.557 nan 8.380 nan 0.000 0.497 308 Q N 0.000 119.819 119.800 0.032 0.000 2.315 308 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 308 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 308 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 308 Q HN 0.000 nan 8.270 nan 0.000 0.481