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 2aaz_1_M DATA FIRST_RESID 16 DATA SEQUENCE PDHEEYQYLD LIRRIINVGE VRPDRTGTGT VALFAPPSFR FSLADNTLPL DATA SEQUENCE LTTKRVFLRG VIAELLWFVS GCTDAKMLSS QGVGIWDGNG SKEFLEKVGL DATA SEQUENCE GHRREGDLGP VYGFQWRHFG AEYTDADGDY KGKGVDQLQR VIDTIKNNPT DATA SEQUENCE DRRIILSAWN PKDLPLMALP PCHMFCQFFV SLPPXXXPGS KPKLSCLMYQ DATA SEQUENCE RSCDLGLGVP FNIASYALLT HMIALITDTE PHEFILQMGD AHVYRDHVEP DATA SEQUENCE LKTQLEREPR DFPKLKWARS KEEIGDIDGF KVEDFVVEGY KPWGKIDMKM DATA SEQUENCE SA 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.334 177.300 0.056 0.000 1.155 16 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 16 P CB 0.000 31.635 31.700 -0.109 0.000 0.726 17 D N -0.626 119.844 120.400 0.117 0.000 2.339 17 D HA -0.017 4.623 4.640 -0.000 0.000 0.217 17 D C 0.410 176.802 176.300 0.155 0.000 1.050 17 D CA 0.267 54.328 54.000 0.101 0.000 0.856 17 D CB 0.046 40.873 40.800 0.045 0.000 0.922 17 D HN 0.418 nan 8.370 nan 0.000 0.518 18 H N 2.147 121.321 119.070 0.174 0.000 3.046 18 H HA -0.015 4.541 4.556 -0.000 0.000 0.303 18 H C 0.922 176.283 175.328 0.055 0.000 1.002 18 H CA 0.769 56.846 56.048 0.047 0.000 1.460 18 H CB 0.687 30.406 29.762 -0.071 0.000 1.493 18 H HN 0.102 nan 8.280 nan 0.000 0.559 19 E N 3.193 123.436 120.200 0.073 0.000 2.219 19 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 19 E C 1.631 178.445 176.600 0.357 0.000 0.998 19 E CA 1.101 57.626 56.400 0.208 0.000 0.818 19 E CB 0.175 30.101 29.700 0.376 0.000 0.741 19 E HN 0.737 nan 8.360 nan 0.000 0.477 20 E N 0.040 120.533 120.200 0.488 0.000 2.268 20 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 20 E C 1.192 177.831 176.600 0.064 0.000 0.995 20 E CA 0.637 57.202 56.400 0.274 0.000 0.836 20 E CB -0.031 29.642 29.700 -0.046 0.000 0.763 20 E HN 0.429 nan 8.360 nan 0.000 0.491 21 Y N 0.703 121.067 120.300 0.107 0.000 2.403 21 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 21 Y C 2.313 178.193 175.900 -0.034 0.000 1.143 21 Y CA 1.047 59.164 58.100 0.028 0.000 1.257 21 Y CB 0.092 38.559 38.460 0.011 0.000 0.984 21 Y HN 0.150 nan 8.280 nan 0.000 0.550 22 Q N -0.996 118.799 119.800 -0.008 0.000 2.050 22 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 22 Q C 1.881 177.650 176.000 -0.385 0.000 0.980 22 Q CA 2.043 57.658 55.803 -0.313 0.000 0.840 22 Q CB -0.453 27.826 28.738 -0.764 0.000 0.898 22 Q HN 0.656 nan 8.270 nan 0.000 0.424 23 Y N 1.121 121.166 120.300 -0.425 0.000 2.163 23 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 23 Y C 1.816 177.766 175.900 0.083 0.000 1.136 23 Y CA 1.327 59.380 58.100 -0.078 0.000 1.147 23 Y CB -0.096 38.413 38.460 0.081 0.000 0.987 23 Y HN -0.010 nan 8.280 nan 0.000 0.509 24 L N -0.115 121.182 121.223 0.124 0.000 2.046 24 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 24 L C 2.059 178.942 176.870 0.021 0.000 1.077 24 L CA 1.494 56.366 54.840 0.053 0.000 0.747 24 L CB -0.644 41.505 42.059 0.149 0.000 0.896 24 L HN 0.197 nan 8.230 nan 0.000 0.432 25 D N 0.062 120.503 120.400 0.068 0.000 2.117 25 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 25 D C 2.057 178.378 176.300 0.035 0.000 0.987 25 D CA 1.004 55.035 54.000 0.051 0.000 0.829 25 D CB -0.137 40.697 40.800 0.056 0.000 0.961 25 D HN 0.112 nan 8.370 nan 0.000 0.460 26 L N 0.771 122.032 121.223 0.063 0.000 2.046 26 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 26 L C 2.078 178.947 176.870 -0.002 0.000 1.077 26 L CA 1.310 56.201 54.840 0.085 0.000 0.747 26 L CB -0.493 41.717 42.059 0.253 0.000 0.896 26 L HN 0.004 nan 8.230 nan 0.000 0.432 27 I N -0.694 119.825 120.570 -0.085 0.000 2.226 27 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 27 I C 2.738 178.830 176.117 -0.041 0.000 1.100 27 I CA 1.492 62.729 61.300 -0.105 0.000 1.374 27 I CB -0.374 37.506 38.000 -0.200 0.000 1.057 27 I HN 0.324 nan 8.210 nan 0.000 0.413 28 R N 1.084 121.567 120.500 -0.027 0.000 2.091 28 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 28 R C 2.520 178.820 176.300 -0.001 0.000 1.136 28 R CA 1.616 57.712 56.100 -0.008 0.000 0.959 28 R CB -0.228 30.073 30.300 0.001 0.000 0.856 28 R HN 0.236 nan 8.270 nan 0.000 0.437 29 R N 0.483 120.985 120.500 0.003 0.000 2.075 29 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 29 R C 2.260 178.564 176.300 0.006 0.000 1.126 29 R CA 1.696 57.800 56.100 0.007 0.000 0.963 29 R CB -0.272 30.037 30.300 0.015 0.000 0.858 29 R HN 0.287 nan 8.270 nan 0.000 0.435 30 I N 0.710 121.282 120.570 0.003 0.000 2.226 30 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 30 I C 2.257 178.379 176.117 0.008 0.000 1.100 30 I CA 1.344 62.648 61.300 0.006 0.000 1.374 30 I CB -0.225 37.775 38.000 0.000 0.000 1.057 30 I HN 0.237 nan 8.210 nan 0.000 0.413 31 I N 0.647 121.221 120.570 0.006 0.000 2.252 31 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 31 I C 2.082 178.204 176.117 0.008 0.000 1.102 31 I CA 1.696 63.002 61.300 0.010 0.000 1.385 31 I CB -0.559 37.447 38.000 0.011 0.000 1.064 31 I HN 0.322 nan 8.210 nan 0.000 0.414 32 N N 0.313 119.016 118.700 0.006 0.000 2.092 32 N HA -0.121 4.619 4.740 -0.000 0.000 0.189 32 N C 1.450 176.963 175.510 0.005 0.000 1.040 32 N CA 1.628 54.681 53.050 0.005 0.000 0.845 32 N CB 0.137 38.626 38.487 0.003 0.000 1.017 32 N HN 0.239 nan 8.380 nan 0.000 0.426 33 V N -2.305 117.613 119.914 0.007 0.000 3.427 33 V HA 0.450 4.570 4.120 -0.000 0.000 0.305 33 V C 0.778 176.879 176.094 0.011 0.000 1.412 33 V CA -0.592 61.713 62.300 0.008 0.000 1.086 33 V CB -0.023 31.805 31.823 0.008 0.000 0.964 33 V HN 0.078 nan 8.190 nan 0.000 0.439 34 G N 0.832 109.639 108.800 0.011 0.000 2.594 34 G HA2 0.316 4.276 3.960 -0.000 0.000 0.243 34 G HA3 0.316 4.276 3.960 -0.000 0.000 0.243 34 G C -0.352 174.554 174.900 0.010 0.000 1.229 34 G CA -0.180 44.928 45.100 0.014 0.000 0.843 34 G HN 0.607 nan 8.290 nan 0.000 0.578 35 E N 0.203 120.409 120.200 0.011 0.000 2.174 35 E HA 0.329 4.678 4.350 -0.000 0.000 0.282 35 E C -0.335 176.261 176.600 -0.008 0.000 0.992 35 E CA -0.713 55.688 56.400 0.003 0.000 0.803 35 E CB 1.197 30.900 29.700 0.004 0.000 1.090 35 E HN 0.143 nan 8.360 nan 0.000 0.396 36 V N 5.754 125.662 119.914 -0.010 0.000 2.479 36 V HA 0.190 4.310 4.120 -0.000 0.000 0.281 36 V C 0.265 176.343 176.094 -0.026 0.000 1.031 36 V CA 0.396 62.685 62.300 -0.017 0.000 1.038 36 V CB 0.266 32.083 31.823 -0.010 0.000 0.981 36 V HN 0.697 nan 8.190 nan 0.000 0.478 37 R N 4.644 125.118 120.500 -0.043 0.000 2.771 37 R HA 0.565 4.905 4.340 -0.000 0.000 0.274 37 R C -2.908 173.357 176.300 -0.059 0.000 0.987 37 R CA -1.795 54.274 56.100 -0.051 0.000 0.908 37 R CB 2.026 32.287 30.300 -0.064 0.000 1.213 37 R HN 0.385 nan 8.270 nan 0.000 0.468 38 P HA 0.192 nan 4.420 nan 0.000 0.276 38 P C -1.306 175.963 177.300 -0.052 0.000 1.252 38 P CA -0.292 62.788 63.100 -0.035 0.000 0.802 38 P CB 0.692 32.380 31.700 -0.020 0.000 1.035 39 D N -1.104 119.277 120.400 -0.032 0.000 2.643 39 D HA 0.139 4.779 4.640 -0.000 0.000 0.283 39 D C 0.582 176.893 176.300 0.019 0.000 1.242 39 D CA -0.738 53.241 54.000 -0.035 0.000 0.863 39 D CB 0.908 41.653 40.800 -0.093 0.000 1.382 39 D HN 0.207 nan 8.370 nan 0.000 0.444 40 R N -0.389 120.134 120.500 0.038 0.000 2.103 40 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 40 R C 1.938 178.297 176.300 0.099 0.000 1.142 40 R CA 2.786 58.930 56.100 0.073 0.000 0.960 40 R CB -0.686 29.674 30.300 0.100 0.000 0.858 40 R HN 0.677 nan 8.270 nan 0.000 0.439 41 T N -3.577 111.052 114.554 0.125 0.000 2.915 41 T HA 0.066 4.416 4.350 -0.000 0.000 0.269 41 T C 1.527 176.283 174.700 0.094 0.000 1.071 41 T CA 1.248 63.424 62.100 0.127 0.000 1.132 41 T CB -0.041 68.918 68.868 0.150 0.000 0.878 41 T HN 0.525 nan 8.240 nan 0.000 0.479 42 G N 0.461 109.311 108.800 0.083 0.000 2.175 42 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 42 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 42 G C 1.101 176.037 174.900 0.060 0.000 0.982 42 G CA 0.992 46.127 45.100 0.058 0.000 0.641 42 G HN 1.073 nan 8.290 nan 0.000 0.527 43 T N -1.090 113.519 114.554 0.093 0.000 3.054 43 T HA 0.482 4.832 4.350 -0.000 0.000 0.259 43 T C 1.828 176.580 174.700 0.087 0.000 1.092 43 T CA 1.601 63.757 62.100 0.093 0.000 1.121 43 T CB 0.288 69.225 68.868 0.116 0.000 0.912 43 T HN 2.412 nan 8.240 nan 0.000 0.489 44 G N 0.588 109.430 108.800 0.070 0.000 2.712 44 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 44 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 44 G C -0.280 174.578 174.900 -0.070 0.000 1.321 44 G CA -0.175 44.921 45.100 -0.006 0.000 0.813 44 G HN 1.478 nan 8.290 nan 0.000 0.599 45 T N -3.223 111.247 114.554 -0.141 0.000 2.754 45 T HA 0.836 5.186 4.350 -0.000 0.000 0.296 45 T C -0.870 173.773 174.700 -0.095 0.000 1.205 45 T CA -0.026 61.958 62.100 -0.194 0.000 1.009 45 T CB 1.954 70.582 68.868 -0.401 0.000 1.368 45 T HN 2.245 nan 8.240 nan 0.000 0.509 46 V N 0.412 120.293 119.914 -0.056 0.000 2.531 46 V HA 0.883 5.003 4.120 -0.000 0.000 0.301 46 V C -0.547 175.552 176.094 0.009 0.000 1.034 46 V CA -0.000 62.289 62.300 -0.017 0.000 0.865 46 V CB 0.610 32.433 31.823 -0.000 0.000 0.995 46 V HN 1.596 nan 8.190 nan 0.000 0.424 47 A N 6.476 129.306 122.820 0.017 0.000 2.569 47 A HA 0.964 5.284 4.320 -0.000 0.000 0.290 47 A C -1.795 175.822 177.584 0.056 0.000 1.136 47 A CA -0.748 51.321 52.037 0.053 0.000 0.710 47 A CB 1.936 20.983 19.000 0.077 0.000 1.303 47 A HN 0.892 nan 8.150 nan 0.000 0.413 48 L N 0.309 121.577 121.223 0.074 0.000 2.422 48 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 48 L C -1.337 175.620 176.870 0.145 0.000 0.984 48 L CA -0.462 54.428 54.840 0.084 0.000 0.819 48 L CB 2.200 44.282 42.059 0.038 0.000 1.330 48 L HN 0.759 nan 8.230 nan 0.000 0.410 49 F N 2.689 122.636 119.950 -0.005 0.000 2.421 49 F HA 0.628 5.155 4.527 -0.000 0.000 0.337 49 F C 0.786 176.581 175.800 -0.008 0.000 1.105 49 F CA -0.329 57.670 58.000 -0.002 0.000 1.049 49 F CB 1.558 40.563 39.000 0.008 0.000 1.139 49 F HN 0.669 nan 8.300 nan 0.000 0.479 50 A N 4.794 127.117 122.820 -0.829 0.000 2.466 50 A HA -0.152 4.168 4.320 -0.000 0.000 0.295 50 A C -2.399 174.997 177.584 -0.313 0.000 1.465 50 A CA 0.391 52.019 52.037 -0.682 0.000 0.744 50 A CB -2.592 15.878 19.000 -0.883 0.000 1.098 50 A HN 0.540 nan 8.150 nan 0.000 0.402 51 P HA 0.443 nan 4.420 nan 0.000 0.276 51 P C -2.550 174.661 177.300 -0.148 0.000 1.261 51 P CA -1.500 61.515 63.100 -0.142 0.000 0.800 51 P CB -0.256 31.377 31.700 -0.113 0.000 1.066 52 P HA -0.023 nan 4.420 nan 0.000 0.265 52 P C 0.358 177.605 177.300 -0.089 0.000 1.187 52 P CA 0.482 63.545 63.100 -0.061 0.000 0.766 52 P CB 0.060 31.757 31.700 -0.005 0.000 0.820 53 S N 2.533 118.169 115.700 -0.107 0.000 2.593 53 S HA 0.345 4.815 4.470 -0.000 0.000 0.269 53 S C -0.151 174.462 174.600 0.022 0.000 1.334 53 S CA -0.434 57.673 58.200 -0.155 0.000 1.015 53 S CB 0.037 63.141 63.200 -0.161 0.000 0.912 53 S HN 0.111 nan 8.310 nan 0.000 0.541 54 F N 0.966 120.786 119.950 -0.218 0.000 2.397 54 F HA 0.547 5.074 4.527 0.000 0.000 0.331 54 F C 1.072 176.590 175.800 -0.469 0.000 1.090 54 F CA -1.286 56.518 58.000 -0.327 0.000 1.065 54 F CB 1.154 40.031 39.000 -0.206 0.000 1.184 54 F HN 0.566 nan 8.300 nan 0.000 0.499 55 R N 2.687 122.923 120.500 -0.441 0.000 2.513 55 R HA 0.573 4.913 4.340 -0.000 0.000 0.301 55 R C -1.876 174.089 176.300 -0.558 0.000 0.968 55 R CA -0.640 55.229 56.100 -0.384 0.000 0.872 55 R CB 1.870 32.035 30.300 -0.224 0.000 1.177 55 R HN 0.341 nan 8.270 nan 0.000 0.444 56 F N 0.320 120.283 119.950 0.021 0.000 2.529 56 F HA 0.299 4.826 4.527 0.000 0.000 0.320 56 F C 0.600 176.426 175.800 0.044 0.000 1.118 56 F CA -0.762 57.287 58.000 0.082 0.000 0.915 56 F CB 2.328 41.422 39.000 0.157 0.000 1.161 56 F HN 0.319 nan 8.300 nan 0.000 0.445 57 S N 3.363 119.181 115.700 0.197 0.000 2.528 57 S HA 0.434 4.904 4.470 -0.000 0.000 0.277 57 S C 0.409 175.077 174.600 0.112 0.000 1.297 57 S CA -0.420 57.824 58.200 0.074 0.000 1.052 57 S CB 0.353 63.583 63.200 0.050 0.000 0.917 57 S HN 0.705 nan 8.310 nan 0.000 0.492 58 L N 3.698 124.958 121.223 0.062 0.000 2.808 58 L HA 0.382 4.722 4.340 -0.000 0.000 0.246 58 L C 1.132 178.073 176.870 0.119 0.000 1.153 58 L CA -0.397 54.492 54.840 0.081 0.000 0.956 58 L CB -0.410 41.616 42.059 -0.055 0.000 1.270 58 L HN 0.687 nan 8.230 nan 0.000 0.528 59 A N -0.184 122.700 122.820 0.108 0.000 2.406 59 A HA 0.164 4.484 4.320 -0.000 0.000 0.243 59 A C 0.541 178.197 177.584 0.121 0.000 1.082 59 A CA -0.024 52.093 52.037 0.132 0.000 0.786 59 A CB 0.052 19.134 19.000 0.137 0.000 1.029 59 A HN 0.519 nan 8.150 nan 0.000 0.495 60 D N 0.095 120.560 120.400 0.109 0.000 2.772 60 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 60 D C 0.157 176.498 176.300 0.069 0.000 1.143 60 D CA 1.448 55.496 54.000 0.080 0.000 0.700 60 D CB -1.674 39.166 40.800 0.066 0.000 1.076 60 D HN 0.821 nan 8.370 nan 0.000 0.430 61 N N -2.108 116.651 118.700 0.099 0.000 2.708 61 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 61 N C -0.495 175.007 175.510 -0.012 0.000 1.123 61 N CA 1.550 54.623 53.050 0.038 0.000 0.739 61 N CB -1.327 37.120 38.487 -0.067 0.000 1.113 61 N HN 0.317 nan 8.380 nan 0.000 0.561 62 T N 0.794 115.400 114.554 0.087 0.000 2.901 62 T HA 0.351 4.701 4.350 -0.000 0.000 0.301 62 T C 0.196 174.915 174.700 0.033 0.000 1.012 62 T CA -0.238 61.899 62.100 0.062 0.000 1.135 62 T CB 1.146 70.084 68.868 0.118 0.000 0.936 62 T HN 0.216 nan 8.240 nan 0.000 0.539 63 L N 6.808 127.965 121.223 -0.110 0.000 2.342 63 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 63 L C -2.329 174.233 176.870 -0.514 0.000 0.997 63 L CA -2.352 52.342 54.840 -0.242 0.000 0.838 63 L CB 1.577 43.452 42.059 -0.306 0.000 1.224 63 L HN 0.294 nan 8.230 nan 0.000 0.416 64 P HA 0.040 nan 4.420 nan 0.000 0.235 64 P C -0.630 176.007 177.300 -1.103 0.000 1.765 64 P CA -0.184 61.979 63.100 -1.563 0.000 1.034 64 P CB 0.058 30.995 31.700 -1.271 0.000 1.984 65 L N 3.225 123.989 121.223 -0.764 0.000 2.255 65 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 65 L C 0.260 177.095 176.870 -0.059 0.000 1.046 65 L CA -0.730 53.845 54.840 -0.441 0.000 0.816 65 L CB 0.214 41.925 42.059 -0.580 0.000 1.197 65 L HN 0.084 nan 8.230 nan 0.000 0.427 66 L N 4.430 125.631 121.223 -0.036 0.000 2.593 66 L HA -0.020 4.320 4.340 -0.000 0.000 0.287 66 L C 1.322 178.369 176.870 0.294 0.000 1.243 66 L CA 0.800 55.730 54.840 0.150 0.000 0.890 66 L CB 0.107 42.109 42.059 -0.094 0.000 1.134 66 L HN 0.838 nan 8.230 nan 0.000 0.502 67 T N -4.406 110.313 114.554 0.275 0.000 2.985 67 T HA -0.038 4.312 4.350 -0.000 0.000 0.254 67 T C 1.385 176.224 174.700 0.231 0.000 1.021 67 T CA 0.348 62.584 62.100 0.226 0.000 0.957 67 T CB -0.057 68.902 68.868 0.151 0.000 1.047 67 T HN 0.720 nan 8.240 nan 0.000 0.511 68 T N 0.529 115.186 114.554 0.172 0.000 3.163 68 T HA 0.179 4.529 4.350 -0.000 0.000 0.260 68 T C 0.369 175.160 174.700 0.151 0.000 1.156 68 T CA 0.017 62.211 62.100 0.157 0.000 1.072 68 T CB -0.672 68.207 68.868 0.017 0.000 0.937 68 T HN 0.843 nan 8.240 nan 0.000 0.528 69 K N -0.396 120.104 120.400 0.166 0.000 2.610 69 K HA 0.399 4.719 4.320 -0.000 0.000 0.278 69 K C -1.369 175.311 176.600 0.132 0.000 0.964 69 K CA -1.161 55.207 56.287 0.136 0.000 0.859 69 K CB 1.315 33.875 32.500 0.100 0.000 1.434 69 K HN -0.046 nan 8.250 nan 0.000 0.410 70 R N 2.288 122.849 120.500 0.103 0.000 2.296 70 R HA 0.236 4.576 4.340 -0.000 0.000 0.323 70 R C -0.943 175.457 176.300 0.166 0.000 1.067 70 R CA -0.389 55.778 56.100 0.112 0.000 0.946 70 R CB 0.665 30.996 30.300 0.052 0.000 0.991 70 R HN 0.450 nan 8.270 nan 0.000 0.448 71 V N 6.643 126.701 119.914 0.240 0.000 2.439 71 V HA 0.138 4.258 4.120 -0.000 0.000 0.282 71 V C 0.240 176.420 176.094 0.144 0.000 1.039 71 V CA -0.552 61.830 62.300 0.137 0.000 0.913 71 V CB 1.379 33.188 31.823 -0.023 0.000 0.983 71 V HN 0.731 nan 8.190 nan 0.000 0.460 72 F N 5.015 124.938 119.950 -0.045 0.000 2.670 72 F HA 0.045 4.572 4.527 -0.000 0.000 0.345 72 F C 1.320 176.962 175.800 -0.264 0.000 1.303 72 F CA -0.487 57.478 58.000 -0.057 0.000 1.172 72 F CB 0.331 39.406 39.000 0.124 0.000 1.602 72 F HN 0.600 nan 8.300 nan 0.000 0.679 73 L N 4.439 125.585 121.223 -0.129 0.000 1.990 73 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 73 L C 2.596 179.175 176.870 -0.485 0.000 1.072 73 L CA 2.018 56.638 54.840 -0.367 0.000 0.755 73 L CB -0.735 41.161 42.059 -0.272 0.000 0.889 73 L HN 0.591 nan 8.230 nan 0.000 0.432 74 R N -0.775 119.480 120.500 -0.408 0.000 2.127 74 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 74 R C 2.146 177.964 176.300 -0.802 0.000 1.134 74 R CA 1.471 57.286 56.100 -0.475 0.000 0.975 74 R CB -0.768 29.414 30.300 -0.196 0.000 0.865 74 R HN 0.590 nan 8.270 nan 0.000 0.447 75 G N -0.333 107.542 108.800 -1.542 0.000 2.408 75 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 75 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 75 G C 1.358 175.955 174.900 -0.505 0.000 1.150 75 G CA 0.765 45.161 45.100 -1.173 0.000 0.776 75 G HN 0.218 nan 8.290 nan 0.000 0.542 76 V N 1.310 120.841 119.914 -0.638 0.000 2.295 76 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 76 V C 2.788 178.629 176.094 -0.423 0.000 1.049 76 V CA 1.573 63.558 62.300 -0.526 0.000 1.024 76 V CB -0.448 30.937 31.823 -0.730 0.000 0.648 76 V HN 0.385 nan 8.190 nan 0.000 0.447 77 I N 0.588 120.851 120.570 -0.512 0.000 2.163 77 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 77 I C 2.730 178.601 176.117 -0.410 0.000 1.085 77 I CA 1.600 62.553 61.300 -0.578 0.000 1.347 77 I CB -0.715 36.850 38.000 -0.726 0.000 1.044 77 I HN 0.294 nan 8.210 nan 0.000 0.408 78 A N 0.427 123.038 122.820 -0.349 0.000 1.883 78 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 78 A C 2.353 179.819 177.584 -0.196 0.000 1.186 78 A CA 2.155 54.050 52.037 -0.235 0.000 0.624 78 A CB -0.759 18.094 19.000 -0.244 0.000 0.822 78 A HN 0.538 nan 8.150 nan 0.000 0.444 79 E N -0.673 119.373 120.200 -0.256 0.000 2.077 79 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 79 E C 1.921 178.212 176.600 -0.515 0.000 0.989 79 E CA 1.378 57.590 56.400 -0.313 0.000 0.800 79 E CB -0.196 29.354 29.700 -0.251 0.000 0.746 79 E HN 0.445 nan 8.360 nan 0.000 0.452 80 L N 1.027 122.037 121.223 -0.355 0.000 2.017 80 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 80 L C 2.204 179.068 176.870 -0.010 0.000 1.073 80 L CA 1.598 56.335 54.840 -0.172 0.000 0.745 80 L CB -0.481 41.507 42.059 -0.117 0.000 0.894 80 L HN 0.222 nan 8.230 nan 0.000 0.432 81 L N -2.020 119.192 121.223 -0.018 0.000 2.191 81 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 81 L C 2.335 179.299 176.870 0.156 0.000 1.103 81 L CA 1.214 56.110 54.840 0.094 0.000 0.769 81 L CB -0.728 41.385 42.059 0.091 0.000 0.908 81 L HN 0.529 nan 8.230 nan 0.000 0.438 82 W N 0.697 121.926 121.300 -0.120 0.000 2.409 82 W HA -0.167 4.493 4.660 -0.000 0.000 0.299 82 W C 2.213 178.736 176.519 0.007 0.000 1.203 82 W CA 1.059 58.348 57.345 -0.093 0.000 1.298 82 W CB -0.318 29.017 29.460 -0.209 0.000 1.127 82 W HN -0.033 nan 8.180 nan 0.000 0.528 83 F N 0.486 120.399 119.950 -0.061 0.000 2.069 83 F HA -0.228 4.300 4.527 0.000 0.000 0.298 83 F C 2.472 178.188 175.800 -0.140 0.000 1.113 83 F CA 1.665 59.440 58.000 -0.374 0.000 1.214 83 F CB -1.598 37.069 39.000 -0.555 0.000 0.978 83 F HN -0.313 nan 8.300 nan 0.000 0.474 84 V N 0.402 120.498 119.914 0.303 0.000 2.324 84 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 84 V C 2.446 178.646 176.094 0.176 0.000 1.060 84 V CA 2.179 64.656 62.300 0.295 0.000 1.042 84 V CB -1.386 30.581 31.823 0.240 0.000 0.650 84 V HN 0.528 nan 8.190 nan 0.000 0.450 85 S N 0.010 115.785 115.700 0.126 0.000 2.507 85 S HA 0.077 4.547 4.470 -0.000 0.000 0.235 85 S C 1.771 176.424 174.600 0.089 0.000 0.988 85 S CA 1.071 59.336 58.200 0.109 0.000 0.944 85 S CB -0.046 63.226 63.200 0.119 0.000 0.762 85 S HN 1.334 nan 8.310 nan 0.000 0.526 86 G N 0.093 108.909 108.800 0.028 0.000 2.179 86 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 86 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 86 G C 0.332 175.249 174.900 0.027 0.000 0.977 86 G CA 0.028 45.155 45.100 0.045 0.000 0.641 86 G HN 0.915 nan 8.290 nan 0.000 0.533 87 C N 1.578 120.799 119.300 -0.131 0.000 2.652 87 C HA 0.666 5.126 4.460 -0.000 0.000 0.412 87 C C 1.937 176.655 174.990 -0.454 0.000 1.294 87 C CA 1.246 60.180 59.018 -0.140 0.000 2.127 87 C CB 0.507 28.237 27.740 -0.018 0.000 2.691 87 C HN 1.003 nan 8.230 nan 0.000 0.615 88 T N -0.364 114.149 114.554 -0.069 0.000 3.231 88 T HA 0.189 4.539 4.350 -0.000 0.000 0.292 88 T C -0.400 174.477 174.700 0.296 0.000 1.001 88 T CA -0.153 61.915 62.100 -0.054 0.000 0.920 88 T CB -0.270 68.581 68.868 -0.028 0.000 1.140 88 T HN 0.725 nan 8.240 nan 0.000 0.525 89 D N 1.489 122.156 120.400 0.444 0.000 2.359 89 D HA 0.604 5.244 4.640 -0.000 0.000 0.230 89 D C 1.283 177.822 176.300 0.398 0.000 1.118 89 D CA -0.391 53.830 54.000 0.369 0.000 0.844 89 D CB 1.495 42.452 40.800 0.262 0.000 1.059 89 D HN 0.196 nan 8.370 nan 0.000 0.493 90 A N 5.110 128.066 122.820 0.228 0.000 2.070 90 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 90 A C 1.921 179.469 177.584 -0.061 0.000 1.159 90 A CA 0.952 52.975 52.037 -0.024 0.000 0.656 90 A CB -0.196 18.836 19.000 0.054 0.000 0.800 90 A HN 0.452 nan 8.150 nan 0.000 0.453 91 K N -0.550 119.869 120.400 0.032 0.000 2.280 91 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 91 K C 1.562 178.161 176.600 -0.003 0.000 1.047 91 K CA 0.827 57.125 56.287 0.019 0.000 0.942 91 K CB -0.366 32.163 32.500 0.049 0.000 0.739 91 K HN 0.445 nan 8.250 nan 0.000 0.457 92 M N 0.114 119.720 119.600 0.010 0.000 2.476 92 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 92 M C 1.983 178.210 176.300 -0.122 0.000 1.079 92 M CA 1.076 56.383 55.300 0.012 0.000 1.104 92 M CB -0.602 32.101 32.600 0.172 0.000 1.409 92 M HN 0.054 nan 8.290 nan 0.000 0.467 93 L N -0.764 120.297 121.223 -0.271 0.000 2.269 93 L HA -0.033 4.307 4.340 -0.000 0.000 0.200 93 L C 2.533 179.322 176.870 -0.135 0.000 1.069 93 L CA 0.885 55.545 54.840 -0.299 0.000 0.804 93 L CB -0.594 41.162 42.059 -0.505 0.000 0.987 93 L HN 0.304 nan 8.230 nan 0.000 0.468 94 S N -0.387 115.255 115.700 -0.096 0.000 2.423 94 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 94 S C 2.082 176.673 174.600 -0.015 0.000 1.014 94 S CA 1.123 59.302 58.200 -0.036 0.000 0.965 94 S CB -0.572 62.617 63.200 -0.019 0.000 0.785 94 S HN 0.494 nan 8.310 nan 0.000 0.495 95 S N 2.242 117.932 115.700 -0.016 0.000 2.447 95 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 95 S C 1.718 176.321 174.600 0.005 0.000 1.006 95 S CA 0.664 58.865 58.200 0.001 0.000 0.957 95 S CB -0.696 62.510 63.200 0.010 0.000 0.773 95 S HN 0.900 nan 8.310 nan 0.000 0.507 96 Q N 0.222 120.019 119.800 -0.005 0.000 2.189 96 Q HA 0.517 4.857 4.340 -0.000 0.000 0.221 96 Q C 0.931 176.948 176.000 0.029 0.000 0.848 96 Q CA 0.057 55.864 55.803 0.006 0.000 1.007 96 Q CB -0.095 28.637 28.738 -0.009 0.000 1.116 96 Q HN 0.542 nan 8.270 nan 0.000 0.481 97 G N 0.350 109.172 108.800 0.036 0.000 2.137 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 97 G C -0.189 174.801 174.900 0.151 0.000 1.002 97 G CA 0.157 45.304 45.100 0.078 0.000 0.702 97 G HN 0.300 nan 8.290 nan 0.000 0.515 98 V N 0.284 120.251 119.914 0.089 0.000 2.349 98 V HA 0.689 4.809 4.120 -0.000 0.000 0.284 98 V C 1.032 177.144 176.094 0.029 0.000 1.014 98 V CA 0.252 62.624 62.300 0.120 0.000 0.826 98 V CB 1.359 33.159 31.823 -0.038 0.000 1.009 98 V HN 0.677 nan 8.190 nan 0.000 0.431 99 G N 3.583 112.414 108.800 0.052 0.000 3.605 99 G HA2 0.155 4.115 3.960 -0.000 0.000 0.277 99 G HA3 0.155 4.115 3.960 -0.000 0.000 0.277 99 G C 1.072 175.933 174.900 -0.066 0.000 1.093 99 G CA 0.078 45.170 45.100 -0.012 0.000 0.821 99 G HN 0.841 nan 8.290 nan 0.000 0.532 100 I N -4.446 116.058 120.570 -0.110 0.000 2.423 100 I HA 0.006 4.176 4.170 -0.000 0.000 0.254 100 I C 1.682 177.536 176.117 -0.438 0.000 1.151 100 I CA 0.811 61.928 61.300 -0.306 0.000 1.421 100 I CB -0.047 37.695 38.000 -0.431 0.000 1.079 100 I HN 0.207 nan 8.210 nan 0.000 0.431 101 W N 1.442 122.650 121.300 -0.153 0.000 3.239 101 W HA 0.179 4.838 4.660 -0.000 0.000 0.348 101 W C 1.450 177.910 176.519 -0.097 0.000 1.183 101 W CA -0.475 56.800 57.345 -0.117 0.000 1.819 101 W CB 0.169 29.546 29.460 -0.139 0.000 1.091 101 W HN 0.047 nan 8.180 nan 0.000 0.629 102 D N -0.298 120.132 120.400 0.051 0.000 2.144 102 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 102 D C 2.394 178.701 176.300 0.012 0.000 0.978 102 D CA 1.727 55.748 54.000 0.033 0.000 0.833 102 D CB -0.795 40.003 40.800 -0.003 0.000 0.961 102 D HN 0.228 nan 8.370 nan 0.000 0.470 103 G N 0.666 109.431 108.800 -0.058 0.000 2.421 103 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 103 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 103 G C 1.435 176.223 174.900 -0.186 0.000 1.171 103 G CA 0.653 45.683 45.100 -0.117 0.000 0.775 103 G HN 0.273 nan 8.290 nan 0.000 0.543 104 N N 0.175 118.761 118.700 -0.191 0.000 2.398 104 N HA 0.184 4.924 4.740 -0.000 0.000 0.188 104 N C 1.821 177.407 175.510 0.126 0.000 1.122 104 N CA 0.621 53.468 53.050 -0.339 0.000 0.866 104 N CB 0.400 38.790 38.487 -0.161 0.000 0.970 104 N HN 0.298 nan 8.380 nan 0.000 0.462 105 G N -0.305 108.592 108.800 0.162 0.000 3.126 105 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.224 105 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.224 105 G C 0.280 175.268 174.900 0.147 0.000 1.142 105 G CA -0.284 44.924 45.100 0.179 0.000 0.759 105 G HN 0.308 nan 8.290 nan 0.000 0.550 106 S N 0.001 115.785 115.700 0.141 0.000 2.568 106 S HA 0.180 4.650 4.470 -0.000 0.000 0.282 106 S C 1.240 175.918 174.600 0.130 0.000 1.338 106 S CA -0.140 58.130 58.200 0.118 0.000 1.045 106 S CB 1.822 65.085 63.200 0.106 0.000 0.873 106 S HN 0.040 nan 8.310 nan 0.000 0.516 107 K N 1.184 121.634 120.400 0.083 0.000 2.280 107 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 107 K C 1.972 178.608 176.600 0.059 0.000 1.047 107 K CA 1.796 58.118 56.287 0.059 0.000 0.942 107 K CB -0.313 32.210 32.500 0.038 0.000 0.739 107 K HN 0.860 nan 8.250 nan 0.000 0.457 108 E N -1.236 119.014 120.200 0.083 0.000 2.046 108 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 108 E C 1.725 178.382 176.600 0.096 0.000 0.982 108 E CA 0.867 57.313 56.400 0.077 0.000 0.800 108 E CB -0.215 29.535 29.700 0.084 0.000 0.756 108 E HN 0.340 nan 8.360 nan 0.000 0.449 109 F N 1.399 121.359 119.950 0.017 0.000 2.146 109 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 109 F C 1.940 177.749 175.800 0.014 0.000 1.096 109 F CA 1.163 59.177 58.000 0.022 0.000 1.275 109 F CB -0.150 38.873 39.000 0.039 0.000 1.008 109 F HN -0.003 nan 8.300 nan 0.000 0.480 110 L N 0.110 121.384 121.223 0.084 0.000 2.012 110 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 110 L C 2.377 179.168 176.870 -0.131 0.000 1.073 110 L CA 1.973 56.795 54.840 -0.031 0.000 0.748 110 L CB -0.895 41.174 42.059 0.017 0.000 0.891 110 L HN 0.177 nan 8.230 nan 0.000 0.431 111 E N -0.086 120.063 120.200 -0.085 0.000 2.153 111 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 111 E C 2.130 178.659 176.600 -0.119 0.000 0.988 111 E CA 0.909 57.261 56.400 -0.081 0.000 0.811 111 E CB -0.039 29.637 29.700 -0.039 0.000 0.746 111 E HN 0.357 nan 8.360 nan 0.000 0.466 112 K N 1.251 121.542 120.400 -0.181 0.000 2.097 112 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 112 K C 1.717 178.148 176.600 -0.281 0.000 1.050 112 K CA 1.394 57.547 56.287 -0.225 0.000 0.938 112 K CB 0.214 32.546 32.500 -0.281 0.000 0.718 112 K HN 0.127 nan 8.250 nan 0.000 0.442 113 V N -2.472 117.212 119.914 -0.383 0.000 3.421 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.316 113 V C 0.611 176.610 176.094 -0.159 0.000 1.347 113 V CA 0.130 62.250 62.300 -0.300 0.000 1.183 113 V CB -0.271 31.316 31.823 -0.393 0.000 1.092 113 V HN 0.376 nan 8.190 nan 0.000 0.433 114 G N 1.242 109.970 108.800 -0.121 0.000 2.147 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 114 G C 0.040 174.923 174.900 -0.028 0.000 1.005 114 G CA 0.466 45.534 45.100 -0.054 0.000 0.713 114 G HN 0.646 nan 8.290 nan 0.000 0.515 115 L N 0.406 121.572 121.223 -0.095 0.000 3.168 115 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 115 L C 2.054 178.762 176.870 -0.269 0.000 1.308 115 L CA 0.162 54.883 54.840 -0.199 0.000 0.976 115 L CB 0.411 42.357 42.059 -0.188 0.000 1.383 115 L HN 0.196 nan 8.230 nan 0.000 0.572 116 G N -0.547 108.180 108.800 -0.122 0.000 2.509 116 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 116 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 116 G C 1.205 176.068 174.900 -0.062 0.000 1.124 116 G CA 0.694 45.749 45.100 -0.074 0.000 0.776 116 G HN 0.748 nan 8.290 nan 0.000 0.547 117 H N -1.022 118.049 119.070 0.002 0.000 2.556 117 H HA 0.326 4.882 4.556 -0.000 0.000 0.268 117 H C 1.135 176.472 175.328 0.015 0.000 0.996 117 H CA -0.145 55.907 56.048 0.006 0.000 1.157 117 H CB 0.091 29.854 29.762 0.001 0.000 1.355 117 H HN 0.080 nan 8.280 nan 0.000 0.597 118 R N 1.781 122.088 120.500 -0.322 0.000 2.540 118 R HA 0.299 4.639 4.340 -0.000 0.000 0.287 118 R C 0.088 176.360 176.300 -0.047 0.000 0.980 118 R CA -0.925 55.082 56.100 -0.155 0.000 0.966 118 R CB 1.605 31.774 30.300 -0.218 0.000 1.106 118 R HN 0.475 nan 8.270 nan 0.000 0.480 119 R N 0.480 120.982 120.500 0.004 0.000 2.582 119 R HA 0.120 4.460 4.340 -0.000 0.000 0.271 119 R C -0.138 176.180 176.300 0.030 0.000 1.078 119 R CA -0.525 55.588 56.100 0.020 0.000 1.127 119 R CB 0.666 30.985 30.300 0.032 0.000 1.038 119 R HN 0.532 nan 8.270 nan 0.000 0.500 120 E N 0.431 120.652 120.200 0.036 0.000 2.529 120 E HA 0.027 4.377 4.350 -0.000 0.000 0.259 120 E C 0.506 177.144 176.600 0.064 0.000 0.966 120 E CA 1.396 57.827 56.400 0.051 0.000 0.937 120 E CB 0.184 29.912 29.700 0.047 0.000 0.923 120 E HN 0.846 nan 8.360 nan 0.000 0.468 121 G N 4.272 113.121 108.800 0.082 0.000 2.234 121 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 121 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 121 G C 0.111 175.081 174.900 0.117 0.000 0.997 121 G CA 0.129 45.288 45.100 0.098 0.000 0.623 121 G HN 0.685 nan 8.290 nan 0.000 0.514 122 D N 1.491 121.950 120.400 0.099 0.000 2.435 122 D HA 0.414 5.054 4.640 -0.000 0.000 0.230 122 D C 1.882 178.228 176.300 0.077 0.000 1.215 122 D CA -0.325 53.741 54.000 0.110 0.000 0.947 122 D CB -0.141 40.718 40.800 0.098 0.000 1.048 122 D HN 0.311 nan 8.370 nan 0.000 0.512 123 L N 2.626 123.887 121.223 0.062 0.000 2.376 123 L HA 0.163 4.503 4.340 -0.000 0.000 0.219 123 L C 1.612 178.396 176.870 -0.144 0.000 1.133 123 L CA 0.535 55.365 54.840 -0.017 0.000 0.816 123 L CB -0.718 41.300 42.059 -0.069 0.000 0.933 123 L HN 0.625 nan 8.230 nan 0.000 0.449 124 G N 0.060 108.739 108.800 -0.202 0.000 2.526 124 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.250 124 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.250 124 G C -2.612 171.607 174.900 -1.136 0.000 1.289 124 G CA -0.431 44.294 45.100 -0.626 0.000 0.947 124 G HN -0.035 nan 8.290 nan 0.000 0.517 125 P HA 0.340 nan 4.420 nan 0.000 0.226 125 P C 0.862 177.802 177.300 -0.601 0.000 1.783 125 P CA 0.587 62.892 63.100 -1.325 0.000 0.980 125 P CB -0.323 30.548 31.700 -1.382 0.000 1.967 126 V N -1.446 118.161 119.914 -0.510 0.000 3.610 126 V HA 0.166 4.286 4.120 -0.000 0.000 0.285 126 V C 1.529 177.365 176.094 -0.429 0.000 1.012 126 V CA -0.452 61.543 62.300 -0.507 0.000 0.975 126 V CB -0.823 30.668 31.823 -0.554 0.000 1.247 126 V HN 0.090 nan 8.190 nan 0.000 0.424 127 Y N 1.580 121.613 120.300 -0.445 0.000 1.807 127 Y HA -0.365 4.185 4.550 -0.000 0.000 0.160 127 Y C 2.720 178.112 175.900 -0.847 0.000 1.054 127 Y CA 3.021 60.653 58.100 -0.781 0.000 0.792 127 Y CB -1.972 35.725 38.460 -1.272 0.000 0.659 127 Y HN 0.797 nan 8.280 nan 0.000 0.624 128 G N -1.336 107.118 108.800 -0.577 0.000 2.505 128 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 128 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 128 G C 1.607 176.456 174.900 -0.086 0.000 1.145 128 G CA 1.228 46.112 45.100 -0.360 0.000 0.761 128 G HN 0.473 nan 8.290 nan 0.000 0.571 129 F N 1.046 120.879 119.950 -0.194 0.000 2.146 129 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 129 F C 2.916 178.715 175.800 -0.002 0.000 1.096 129 F CA 1.854 59.818 58.000 -0.060 0.000 1.275 129 F CB 0.010 38.900 39.000 -0.183 0.000 1.008 129 F HN 0.074 nan 8.300 nan 0.000 0.480 130 Q N -0.420 119.452 119.800 0.121 0.000 2.079 130 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 130 Q C 2.084 178.287 176.000 0.339 0.000 0.974 130 Q CA 1.569 57.489 55.803 0.195 0.000 0.840 130 Q CB -1.045 27.854 28.738 0.268 0.000 0.898 130 Q HN 0.531 nan 8.270 nan 0.000 0.430 131 W N 1.354 122.679 121.300 0.042 0.000 2.338 131 W HA -0.134 4.526 4.660 -0.000 0.000 0.304 131 W C 1.970 178.441 176.519 -0.081 0.000 1.212 131 W CA 0.964 58.326 57.345 0.029 0.000 1.264 131 W CB -0.223 29.256 29.460 0.032 0.000 1.142 131 W HN 0.157 nan 8.180 nan 0.000 0.512 132 R N -1.758 118.733 120.500 -0.015 0.000 2.335 132 R HA 0.095 4.435 4.340 -0.000 0.000 0.210 132 R C 0.283 176.146 176.300 -0.728 0.000 0.892 132 R CA 0.630 56.504 56.100 -0.377 0.000 1.048 132 R CB -0.463 29.518 30.300 -0.531 0.000 1.067 132 R HN 0.299 nan 8.270 nan 0.000 0.524 133 H N -0.946 117.965 119.070 -0.265 0.000 2.750 133 H HA 0.152 4.708 4.556 -0.000 0.000 0.239 133 H C -0.620 174.470 175.328 -0.396 0.000 1.210 133 H CA -1.014 54.770 56.048 -0.440 0.000 0.936 133 H CB -0.322 28.892 29.762 -0.913 0.000 2.074 133 H HN -0.071 nan 8.280 nan 0.000 0.622 134 F N 2.263 122.112 119.950 -0.168 0.000 2.612 134 F HA 0.246 4.773 4.527 -0.000 0.000 0.389 134 F C 1.508 177.306 175.800 -0.004 0.000 1.055 134 F CA 2.169 60.141 58.000 -0.047 0.000 1.232 134 F CB 0.421 39.430 39.000 0.015 0.000 1.044 134 F HN 0.559 nan 8.300 nan 0.000 0.560 135 G N 3.268 111.950 108.800 -0.196 0.000 2.258 135 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.233 135 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.233 135 G C 0.351 175.281 174.900 0.050 0.000 1.006 135 G CA -0.035 45.073 45.100 0.013 0.000 0.620 135 G HN 1.325 nan 8.290 nan 0.000 0.511 136 A N 0.461 123.320 122.820 0.065 0.000 2.406 136 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 136 A C 0.539 178.270 177.584 0.245 0.000 1.082 136 A CA 0.825 52.949 52.037 0.145 0.000 0.786 136 A CB 0.281 19.339 19.000 0.096 0.000 1.029 136 A HN 0.693 nan 8.150 nan 0.000 0.495 137 E N 0.334 120.667 120.200 0.221 0.000 2.259 137 E HA 0.231 4.581 4.350 -0.000 0.000 0.281 137 E C -1.493 175.258 176.600 0.252 0.000 1.037 137 E CA -0.147 56.363 56.400 0.183 0.000 0.854 137 E CB 0.391 30.167 29.700 0.127 0.000 1.051 137 E HN 0.553 nan 8.360 nan 0.000 0.409 138 Y N 4.086 124.361 120.300 -0.042 0.000 2.320 138 Y HA 0.128 4.678 4.550 -0.000 0.000 0.334 138 Y C 0.904 176.794 175.900 -0.017 0.000 1.055 138 Y CA 0.117 58.102 58.100 -0.191 0.000 1.143 138 Y CB 1.320 39.411 38.460 -0.616 0.000 1.193 138 Y HN 0.648 nan 8.280 nan 0.000 0.477 139 T N 0.529 114.877 114.554 -0.343 0.000 3.348 139 T HA 0.256 4.606 4.350 -0.000 0.000 0.233 139 T C -0.194 174.278 174.700 -0.379 0.000 0.960 139 T CA 0.762 62.725 62.100 -0.228 0.000 1.343 139 T CB 0.034 68.810 68.868 -0.153 0.000 1.068 139 T HN 0.615 nan 8.240 nan 0.000 0.410 140 D N -0.298 119.782 120.400 -0.534 0.000 2.752 140 D HA 0.622 5.262 4.640 -0.000 0.000 0.313 140 D C 0.881 176.964 176.300 -0.361 0.000 1.225 140 D CA -0.304 53.485 54.000 -0.351 0.000 0.976 140 D CB 0.905 41.646 40.800 -0.097 0.000 1.443 140 D HN 0.319 nan 8.370 nan 0.000 0.515 141 A N -0.684 122.130 122.820 -0.010 0.000 2.168 141 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 141 A C 0.911 178.542 177.584 0.078 0.000 1.152 141 A CA 1.083 53.198 52.037 0.130 0.000 0.716 141 A CB -0.517 18.589 19.000 0.177 0.000 0.794 141 A HN 0.453 nan 8.150 nan 0.000 0.465 142 D N -0.003 120.383 120.400 -0.024 0.000 2.339 142 D HA 0.149 4.789 4.640 -0.000 0.000 0.217 142 D C 1.175 177.364 176.300 -0.185 0.000 1.050 142 D CA 0.558 54.523 54.000 -0.058 0.000 0.856 142 D CB -0.197 40.575 40.800 -0.047 0.000 0.922 142 D HN 0.368 nan 8.370 nan 0.000 0.518 143 G N 0.738 109.341 108.800 -0.330 0.000 2.559 143 G HA2 0.011 3.971 3.960 -0.000 0.000 0.235 143 G HA3 0.011 3.971 3.960 -0.000 0.000 0.235 143 G C -0.298 174.040 174.900 -0.936 0.000 1.266 143 G CA -0.220 44.462 45.100 -0.696 0.000 0.847 143 G HN -0.035 nan 8.290 nan 0.000 0.583 144 D N 0.242 120.193 120.400 -0.749 0.000 2.411 144 D HA 0.301 4.941 4.640 -0.000 0.000 0.225 144 D C -0.121 175.841 176.300 -0.563 0.000 1.156 144 D CA -0.457 53.243 54.000 -0.500 0.000 0.874 144 D CB 0.341 40.990 40.800 -0.251 0.000 1.034 144 D HN 0.303 nan 8.370 nan 0.000 0.502 145 Y N 2.018 122.220 120.300 -0.164 0.000 2.481 145 Y HA 0.216 4.766 4.550 0.000 0.000 0.247 145 Y C 1.087 176.796 175.900 -0.317 0.000 1.151 145 Y CA -0.572 57.319 58.100 -0.347 0.000 1.238 145 Y CB -0.216 37.810 38.460 -0.724 0.000 1.179 145 Y HN 0.250 nan 8.280 nan 0.000 0.524 146 K N 1.035 121.432 120.400 -0.005 0.000 2.491 146 K HA 0.188 4.508 4.320 -0.000 0.000 0.279 146 K C 1.252 177.917 176.600 0.109 0.000 1.026 146 K CA 1.255 57.609 56.287 0.111 0.000 1.070 146 K CB -0.190 32.352 32.500 0.070 0.000 0.887 146 K HN 0.577 nan 8.250 nan 0.000 0.481 147 G N 3.260 112.159 108.800 0.164 0.000 2.162 147 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 147 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 147 G C -0.420 174.554 174.900 0.123 0.000 0.976 147 G CA 0.522 45.693 45.100 0.118 0.000 0.655 147 G HN 0.596 nan 8.290 nan 0.000 0.533 148 K N 0.114 120.614 120.400 0.167 0.000 2.207 148 K HA 0.622 4.942 4.320 -0.000 0.000 0.255 148 K C 0.784 177.491 176.600 0.179 0.000 0.941 148 K CA -0.094 56.279 56.287 0.143 0.000 0.825 148 K CB 1.859 34.434 32.500 0.125 0.000 1.119 148 K HN 1.366 nan 8.250 nan 0.000 0.430 149 G N 0.243 109.116 108.800 0.121 0.000 2.782 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G C -0.820 174.141 174.900 0.102 0.000 1.372 149 G CA -0.927 44.237 45.100 0.107 0.000 0.862 149 G HN 0.376 nan 8.290 nan 0.000 0.547 150 V N 1.005 120.988 119.914 0.116 0.000 2.406 150 V HA 0.406 4.526 4.120 -0.000 0.000 0.272 150 V C 0.297 176.407 176.094 0.026 0.000 1.043 150 V CA 0.200 62.545 62.300 0.074 0.000 0.915 150 V CB 1.629 33.496 31.823 0.074 0.000 0.988 150 V HN 0.767 nan 8.190 nan 0.000 0.466 151 D N 4.113 124.507 120.400 -0.011 0.000 2.517 151 D HA 0.159 4.799 4.640 -0.000 0.000 0.220 151 D C 1.208 177.489 176.300 -0.032 0.000 1.158 151 D CA 0.055 54.024 54.000 -0.052 0.000 0.992 151 D CB 0.868 41.636 40.800 -0.053 0.000 1.058 151 D HN 0.606 nan 8.370 nan 0.000 0.516 152 Q N 1.386 121.175 119.800 -0.019 0.000 2.096 152 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 152 Q C 1.727 177.690 176.000 -0.062 0.000 0.982 152 Q CA 0.921 56.703 55.803 -0.035 0.000 0.850 152 Q CB 0.104 28.825 28.738 -0.027 0.000 0.901 152 Q HN 0.417 nan 8.270 nan 0.000 0.422 153 L N 1.036 122.220 121.223 -0.066 0.000 1.989 153 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 153 L C 2.397 179.215 176.870 -0.087 0.000 1.071 153 L CA 2.072 56.855 54.840 -0.096 0.000 0.749 153 L CB -0.627 41.409 42.059 -0.039 0.000 0.890 153 L HN 0.147 nan 8.230 nan 0.000 0.431 154 Q N -0.568 119.200 119.800 -0.054 0.000 2.170 154 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 154 Q C 2.336 178.303 176.000 -0.056 0.000 0.976 154 Q CA 1.614 57.388 55.803 -0.048 0.000 0.858 154 Q CB -0.322 28.400 28.738 -0.028 0.000 0.907 154 Q HN 0.370 nan 8.270 nan 0.000 0.433 155 R N -0.646 119.823 120.500 -0.052 0.000 2.096 155 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 155 R C 1.937 178.200 176.300 -0.062 0.000 1.127 155 R CA 1.506 57.577 56.100 -0.047 0.000 0.968 155 R CB -0.884 29.394 30.300 -0.037 0.000 0.861 155 R HN 0.239 nan 8.270 nan 0.000 0.440 156 V N 0.896 120.759 119.914 -0.085 0.000 2.295 156 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 156 V C 2.296 178.294 176.094 -0.160 0.000 1.049 156 V CA 1.700 63.926 62.300 -0.124 0.000 1.024 156 V CB -0.454 31.248 31.823 -0.201 0.000 0.648 156 V HN 0.239 nan 8.190 nan 0.000 0.447 157 I N 0.297 120.774 120.570 -0.154 0.000 2.142 157 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 157 I C 2.344 178.406 176.117 -0.092 0.000 1.078 157 I CA 1.812 63.032 61.300 -0.133 0.000 1.343 157 I CB -1.420 36.521 38.000 -0.098 0.000 1.046 157 I HN 0.344 nan 8.210 nan 0.000 0.405 158 D N 0.591 120.950 120.400 -0.069 0.000 2.123 158 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 158 D C 2.190 178.459 176.300 -0.051 0.000 0.992 158 D CA 1.654 55.623 54.000 -0.052 0.000 0.833 158 D CB -0.350 40.426 40.800 -0.040 0.000 0.954 158 D HN 0.294 nan 8.370 nan 0.000 0.455 159 T N 0.851 115.372 114.554 -0.055 0.000 2.777 159 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 159 T C 2.228 176.894 174.700 -0.057 0.000 1.040 159 T CA 0.430 62.501 62.100 -0.048 0.000 1.141 159 T CB -0.145 68.699 68.868 -0.039 0.000 0.868 159 T HN 0.159 nan 8.240 nan 0.000 0.444 160 I N 0.693 121.219 120.570 -0.073 0.000 2.286 160 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 160 I C 2.451 178.530 176.117 -0.064 0.000 1.115 160 I CA 1.384 62.639 61.300 -0.076 0.000 1.392 160 I CB -0.221 37.717 38.000 -0.103 0.000 1.065 160 I HN 0.215 nan 8.210 nan 0.000 0.418 161 K N 0.288 120.652 120.400 -0.059 0.000 2.116 161 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 161 K C 1.504 178.079 176.600 -0.041 0.000 1.052 161 K CA 0.995 57.253 56.287 -0.047 0.000 0.952 161 K CB 0.018 32.492 32.500 -0.044 0.000 0.729 161 K HN 0.302 nan 8.250 nan 0.000 0.446 162 N N 0.077 118.752 118.700 -0.041 0.000 2.294 162 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 162 N C -0.154 175.335 175.510 -0.036 0.000 1.107 162 N CA 0.431 53.460 53.050 -0.035 0.000 0.884 162 N CB 0.643 39.112 38.487 -0.030 0.000 1.030 162 N HN 0.039 nan 8.380 nan 0.000 0.482 163 N N 0.528 119.203 118.700 -0.042 0.000 2.679 163 N HA 0.150 4.890 4.740 -0.000 0.000 0.240 163 N C -2.183 173.292 175.510 -0.058 0.000 1.537 163 N CA -1.131 51.892 53.050 -0.044 0.000 0.793 163 N CB 0.965 39.431 38.487 -0.035 0.000 1.391 163 N HN -0.161 nan 8.380 nan 0.000 0.524 164 P HA -0.167 nan 4.420 nan 0.000 0.217 164 P C 0.913 178.121 177.300 -0.153 0.000 1.148 164 P CA 1.466 64.502 63.100 -0.106 0.000 0.828 164 P CB -0.039 31.597 31.700 -0.107 0.000 0.783 165 T N -4.186 110.291 114.554 -0.128 0.000 3.148 165 T HA -0.018 4.332 4.350 -0.000 0.000 0.253 165 T C 0.761 175.410 174.700 -0.086 0.000 1.134 165 T CA -0.314 61.703 62.100 -0.140 0.000 1.051 165 T CB -0.801 68.013 68.868 -0.091 0.000 0.959 165 T HN 0.096 nan 8.240 nan 0.000 0.525 166 D N 1.511 121.872 120.400 -0.064 0.000 2.472 166 D HA -0.007 4.633 4.640 -0.000 0.000 0.237 166 D C 0.501 176.797 176.300 -0.007 0.000 1.141 166 D CA 0.028 54.011 54.000 -0.028 0.000 0.875 166 D CB 0.689 41.476 40.800 -0.022 0.000 1.192 166 D HN 0.312 nan 8.370 nan 0.000 0.450 167 R N 2.358 122.868 120.500 0.018 0.000 2.507 167 R HA 0.134 4.474 4.340 -0.000 0.000 0.298 167 R C 0.330 176.661 176.300 0.051 0.000 0.999 167 R CA -0.133 55.998 56.100 0.052 0.000 1.082 167 R CB 0.519 30.852 30.300 0.056 0.000 1.246 167 R HN 0.150 nan 8.270 nan 0.000 0.553 168 R N 0.312 120.834 120.500 0.037 0.000 2.662 168 R HA 0.270 4.610 4.340 -0.000 0.000 0.396 168 R C -0.203 176.127 176.300 0.050 0.000 1.096 168 R CA -0.050 56.068 56.100 0.029 0.000 1.081 168 R CB 0.388 30.689 30.300 0.002 0.000 1.382 168 R HN 0.069 nan 8.270 nan 0.000 0.580 169 I N 2.204 122.828 120.570 0.090 0.000 2.366 169 I HA 0.086 4.256 4.170 -0.000 0.000 0.302 169 I C -0.260 175.986 176.117 0.215 0.000 1.194 169 I CA 0.318 61.700 61.300 0.137 0.000 1.667 169 I CB -0.215 37.888 38.000 0.171 0.000 1.501 169 I HN -0.018 nan 8.210 nan 0.000 0.776 170 I N 5.437 126.096 120.570 0.147 0.000 2.493 170 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 170 I C -0.419 175.781 176.117 0.138 0.000 0.998 170 I CA -0.950 60.451 61.300 0.169 0.000 1.137 170 I CB 2.042 40.092 38.000 0.083 0.000 1.310 170 I HN 0.225 nan 8.210 nan 0.000 0.445 171 L N 5.063 126.392 121.223 0.176 0.000 2.377 171 L HA 0.546 4.886 4.340 -0.000 0.000 0.270 171 L C -0.557 176.397 176.870 0.140 0.000 0.991 171 L CA 0.211 55.067 54.840 0.027 0.000 0.851 171 L CB 1.354 43.357 42.059 -0.094 0.000 1.218 171 L HN 0.631 nan 8.230 nan 0.000 0.420 172 S N 2.945 118.758 115.700 0.188 0.000 2.526 172 S HA 0.845 5.315 4.470 -0.000 0.000 0.293 172 S C 0.417 175.346 174.600 0.548 0.000 1.092 172 S CA 0.124 58.564 58.200 0.401 0.000 0.980 172 S CB 1.876 65.257 63.200 0.301 0.000 1.048 172 S HN 0.817 nan 8.310 nan 0.000 0.483 173 A N 3.688 126.903 122.820 0.657 0.000 2.343 173 A HA 0.280 4.600 4.320 -0.000 0.000 0.223 173 A C 0.379 178.216 177.584 0.421 0.000 1.214 173 A CA -0.480 51.889 52.037 0.554 0.000 0.900 173 A CB -0.010 19.265 19.000 0.460 0.000 0.942 173 A HN 0.826 nan 8.150 nan 0.000 0.507 174 W N 2.012 123.495 121.300 0.305 0.000 2.368 174 W HA 0.276 4.936 4.660 -0.000 0.000 0.316 174 W C -0.827 175.865 176.519 0.288 0.000 1.375 174 W CA 0.164 57.645 57.345 0.227 0.000 1.261 174 W CB 0.426 30.013 29.460 0.212 0.000 1.298 174 W HN 0.257 nan 8.180 nan 0.000 0.539 175 N N 7.767 126.270 118.700 -0.329 0.000 2.607 175 N HA 0.195 4.935 4.740 -0.000 0.000 0.271 175 N C -2.108 173.133 175.510 -0.449 0.000 1.142 175 N CA -1.641 51.269 53.050 -0.234 0.000 0.810 175 N CB 1.681 39.948 38.487 -0.367 0.000 1.306 175 N HN 0.040 nan 8.380 nan 0.000 0.536 176 P HA -0.171 nan 4.420 nan 0.000 0.217 176 P C 1.211 178.399 177.300 -0.187 0.000 1.148 176 P CA 1.288 64.238 63.100 -0.249 0.000 0.828 176 P CB 0.531 32.223 31.700 -0.013 0.000 0.783 177 K N -0.462 119.848 120.400 -0.149 0.000 2.062 177 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 177 K C 1.087 177.584 176.600 -0.171 0.000 1.051 177 K CA 1.501 57.713 56.287 -0.125 0.000 0.941 177 K CB -0.263 32.182 32.500 -0.091 0.000 0.719 177 K HN -0.020 nan 8.250 nan 0.000 0.440 178 D N 0.814 121.068 120.400 -0.244 0.000 2.347 178 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 178 D C 1.785 177.910 176.300 -0.292 0.000 0.985 178 D CA 0.221 54.058 54.000 -0.272 0.000 0.879 178 D CB 0.109 40.711 40.800 -0.330 0.000 0.919 178 D HN 0.182 nan 8.370 nan 0.000 0.526 179 L N 1.550 122.579 121.223 -0.323 0.000 2.010 179 L HA -0.195 4.145 4.340 -0.000 0.000 0.219 179 L C -0.376 176.370 176.870 -0.207 0.000 1.077 179 L CA 1.660 56.308 54.840 -0.319 0.000 0.773 179 L CB -1.992 39.859 42.059 -0.346 0.000 0.892 179 L HN 0.150 nan 8.230 nan 0.000 0.436 180 P HA -0.165 nan 4.420 nan 0.000 0.223 180 P C 1.592 178.832 177.300 -0.099 0.000 1.144 180 P CA 1.449 64.489 63.100 -0.100 0.000 0.783 180 P CB 0.023 31.679 31.700 -0.074 0.000 0.771 181 L N -2.189 118.947 121.223 -0.146 0.000 2.558 181 L HA 0.164 4.504 4.340 -0.000 0.000 0.225 181 L C 1.518 178.261 176.870 -0.212 0.000 1.128 181 L CA 0.071 54.821 54.840 -0.151 0.000 0.868 181 L CB -0.411 41.529 42.059 -0.198 0.000 1.006 181 L HN -0.039 nan 8.230 nan 0.000 0.454 182 M N -0.498 118.973 119.600 -0.216 0.000 2.233 182 M HA 0.246 4.726 4.480 -0.000 0.000 0.355 182 M C 1.331 177.586 176.300 -0.075 0.000 1.191 182 M CA -0.228 54.945 55.300 -0.212 0.000 1.101 182 M CB 1.794 34.239 32.600 -0.259 0.000 1.592 182 M HN 0.012 nan 8.290 nan 0.000 0.461 183 A N 3.550 126.362 122.820 -0.014 0.000 1.972 183 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 183 A C 0.459 178.221 177.584 0.296 0.000 1.169 183 A CA 1.393 53.540 52.037 0.184 0.000 0.635 183 A CB 0.082 19.230 19.000 0.246 0.000 0.810 183 A HN 0.622 nan 8.150 nan 0.000 0.446 184 L N -1.423 119.896 121.223 0.160 0.000 2.526 184 L HA 0.513 4.853 4.340 -0.000 0.000 0.263 184 L C -2.943 173.964 176.870 0.061 0.000 0.943 184 L CA -1.817 53.143 54.840 0.200 0.000 0.859 184 L CB 2.060 44.322 42.059 0.338 0.000 1.313 184 L HN -0.158 nan 8.230 nan 0.000 0.406 185 P HA 0.309 nan 4.420 nan 0.000 0.272 185 P C -2.588 174.772 177.300 0.102 0.000 1.223 185 P CA -1.017 62.097 63.100 0.023 0.000 0.784 185 P CB -0.041 31.745 31.700 0.144 0.000 0.923 186 P HA -0.009 nan 4.420 nan 0.000 0.264 186 P C 0.193 177.727 177.300 0.390 0.000 1.193 186 P CA 0.319 63.436 63.100 0.028 0.000 0.763 186 P CB 0.191 31.944 31.700 0.089 0.000 0.810 187 C N 1.488 121.062 119.300 0.456 0.000 2.564 187 C HA -0.015 4.445 4.460 -0.000 0.000 0.281 187 C C 1.144 176.359 174.990 0.375 0.000 1.314 187 C CA 0.436 59.700 59.018 0.410 0.000 1.706 187 C CB -1.725 26.287 27.740 0.453 0.000 2.109 187 C HN 0.684 nan 8.230 nan 0.000 0.502 188 H N 1.109 120.443 119.070 0.439 0.000 3.008 188 H HA 0.405 4.961 4.556 -0.000 0.000 0.268 188 H C 1.004 176.615 175.328 0.472 0.000 1.323 188 H CA -0.294 55.938 56.048 0.308 0.000 1.401 188 H CB -0.234 29.710 29.762 0.303 0.000 1.556 188 H HN 0.478 nan 8.280 nan 0.000 0.502 189 M N 1.622 121.471 119.600 0.415 0.000 2.476 189 M HA 0.154 4.634 4.480 -0.000 0.000 0.262 189 M C -0.511 176.169 176.300 0.633 0.000 1.079 189 M CA 0.623 56.241 55.300 0.529 0.000 1.104 189 M CB -0.220 32.638 32.600 0.430 0.000 1.409 189 M HN 0.551 nan 8.290 nan 0.000 0.467 190 F N -0.282 119.862 119.950 0.324 0.000 2.952 190 F HA 0.526 5.053 4.527 0.000 0.000 0.329 190 F C -1.953 173.914 175.800 0.111 0.000 1.137 190 F CA -1.868 56.275 58.000 0.238 0.000 0.889 190 F CB 0.444 39.542 39.000 0.163 0.000 1.335 190 F HN 0.218 nan 8.300 nan 0.000 0.449 191 C N 1.270 120.486 119.300 -0.139 0.000 3.173 191 C HA 0.857 5.317 4.460 -0.000 0.000 0.310 191 C C -1.426 173.519 174.990 -0.074 0.000 1.306 191 C CA -0.481 58.306 59.018 -0.384 0.000 1.426 191 C CB 1.427 28.964 27.740 -0.339 0.000 1.800 191 C HN 1.311 nan 8.230 nan 0.000 0.470 192 Q N 0.967 120.660 119.800 -0.178 0.000 2.337 192 Q HA 0.729 5.069 4.340 -0.000 0.000 0.270 192 Q C -1.874 174.010 176.000 -0.192 0.000 1.043 192 Q CA -0.366 55.429 55.803 -0.012 0.000 0.794 192 Q CB 1.443 30.280 28.738 0.166 0.000 1.281 192 Q HN 0.713 nan 8.270 nan 0.000 0.446 193 F N 2.685 122.722 119.950 0.144 0.000 2.425 193 F HA 0.589 5.116 4.527 0.000 0.000 0.331 193 F C -0.509 175.416 175.800 0.208 0.000 1.085 193 F CA -0.663 57.429 58.000 0.154 0.000 1.028 193 F CB 1.254 40.308 39.000 0.090 0.000 1.177 193 F HN 0.513 nan 8.300 nan 0.000 0.487 194 F N 2.048 122.136 119.950 0.230 0.000 2.569 194 F HA 0.739 5.266 4.527 -0.000 0.000 0.312 194 F C -1.634 174.246 175.800 0.134 0.000 1.109 194 F CA -0.972 57.115 58.000 0.144 0.000 0.919 194 F CB 1.450 40.510 39.000 0.101 0.000 1.211 194 F HN 0.126 nan 8.300 nan 0.000 0.446 195 V N 4.367 124.000 119.914 -0.468 0.000 2.409 195 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 195 V C -0.454 175.401 176.094 -0.397 0.000 1.020 195 V CA -0.727 61.418 62.300 -0.258 0.000 0.848 195 V CB 1.401 33.116 31.823 -0.180 0.000 0.990 195 V HN 0.810 nan 8.190 nan 0.000 0.430 196 S N 5.828 121.493 115.700 -0.059 0.000 2.475 196 S HA 0.592 5.062 4.470 -0.000 0.000 0.281 196 S C -0.018 174.561 174.600 -0.035 0.000 1.198 196 S CA -0.489 57.723 58.200 0.020 0.000 1.063 196 S CB 0.678 63.948 63.200 0.116 0.000 0.972 196 S HN 0.506 nan 8.310 nan 0.000 0.486 197 L N 3.737 124.935 121.223 -0.042 0.000 2.452 197 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 197 L C -2.063 174.797 176.870 -0.017 0.000 1.188 197 L CA -1.923 52.896 54.840 -0.036 0.000 0.821 197 L CB -0.326 41.713 42.059 -0.035 0.000 1.102 197 L HN 0.333 nan 8.230 nan 0.000 0.470 198 P HA 0.113 nan 4.420 nan 0.000 0.264 198 P C -2.190 175.107 177.300 -0.005 0.000 1.193 198 P CA -0.590 62.505 63.100 -0.009 0.000 0.763 198 P CB -0.099 31.597 31.700 -0.007 0.000 0.810 204 G N 0.785 109.586 108.800 0.002 0.000 2.683 204 G HA2 0.118 4.078 3.960 -0.000 0.000 0.213 204 G HA3 0.118 4.078 3.960 -0.000 0.000 0.213 204 G C 0.598 175.501 174.900 0.005 0.000 1.142 204 G CA 0.417 45.518 45.100 0.003 0.000 0.793 204 G HN 0.370 nan 8.290 nan 0.000 0.534 205 S N 0.383 116.087 115.700 0.006 0.000 2.576 205 S HA 0.235 4.705 4.470 -0.000 0.000 0.272 205 S C 0.307 174.912 174.600 0.009 0.000 1.352 205 S CA -0.055 58.151 58.200 0.010 0.000 1.021 205 S CB 0.949 64.154 63.200 0.009 0.000 0.887 205 S HN 0.292 nan 8.310 nan 0.000 0.542 206 K N 1.887 122.296 120.400 0.015 0.000 2.218 206 K HA 0.291 4.611 4.320 -0.000 0.000 0.276 206 K C -2.515 174.092 176.600 0.011 0.000 1.022 206 K CA -1.554 54.743 56.287 0.016 0.000 0.946 206 K CB 0.103 32.621 32.500 0.030 0.000 1.000 206 K HN 0.305 nan 8.250 nan 0.000 0.468 207 P HA 0.006 nan 4.420 nan 0.000 0.269 207 P C -0.976 176.332 177.300 0.014 0.000 1.215 207 P CA 0.001 63.098 63.100 -0.005 0.000 0.780 207 P CB 0.517 32.205 31.700 -0.019 0.000 0.898 208 K N 1.805 122.211 120.400 0.010 0.000 2.201 208 K HA 0.413 4.733 4.320 -0.000 0.000 0.278 208 K C -0.576 176.094 176.600 0.116 0.000 1.027 208 K CA -0.775 55.537 56.287 0.042 0.000 0.909 208 K CB 0.760 33.212 32.500 -0.081 0.000 1.062 208 K HN 0.284 nan 8.250 nan 0.000 0.465 209 L N 1.850 123.172 121.223 0.166 0.000 2.296 209 L HA 0.355 4.695 4.340 -0.000 0.000 0.286 209 L C -0.838 176.209 176.870 0.294 0.000 1.023 209 L CA 0.278 55.245 54.840 0.212 0.000 0.812 209 L CB 1.654 43.809 42.059 0.159 0.000 1.223 209 L HN 0.503 nan 8.230 nan 0.000 0.421 210 S N 3.159 119.073 115.700 0.356 0.000 2.600 210 S HA 0.724 5.194 4.470 -0.000 0.000 0.300 210 S C -1.477 173.296 174.600 0.289 0.000 1.087 210 S CA -0.608 57.783 58.200 0.319 0.000 0.965 210 S CB 1.717 65.104 63.200 0.311 0.000 1.089 210 S HN 0.830 nan 8.310 nan 0.000 0.496 211 C N 2.951 122.361 119.300 0.185 0.000 2.608 211 C HA 0.735 5.195 4.460 -0.000 0.000 0.325 211 C C -1.256 173.734 174.990 -0.000 0.000 1.147 211 C CA -0.629 58.381 59.018 -0.014 0.000 1.359 211 C CB -0.268 27.463 27.740 -0.015 0.000 1.912 211 C HN 0.948 nan 8.230 nan 0.000 0.466 212 L N 7.710 128.834 121.223 -0.164 0.000 2.325 212 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 212 L C -0.655 176.021 176.870 -0.324 0.000 1.004 212 L CA -0.315 54.395 54.840 -0.218 0.000 0.823 212 L CB 1.389 43.352 42.059 -0.161 0.000 1.236 212 L HN 0.805 nan 8.230 nan 0.000 0.415 213 M N 5.042 124.427 119.600 -0.359 0.000 2.456 213 M HA 0.318 4.798 4.480 -0.000 0.000 0.324 213 M C -2.117 173.914 176.300 -0.448 0.000 1.124 213 M CA -0.500 54.490 55.300 -0.516 0.000 0.959 213 M CB 1.891 34.110 32.600 -0.634 0.000 1.692 213 M HN 0.673 nan 8.290 nan 0.000 0.444 214 Y N 3.297 123.187 120.300 -0.683 0.000 2.335 214 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 214 Y C -0.893 174.887 175.900 -0.199 0.000 0.977 214 Y CA -0.244 57.609 58.100 -0.412 0.000 1.114 214 Y CB 1.184 39.429 38.460 -0.359 0.000 1.182 214 Y HN 0.707 nan 8.280 nan 0.000 0.463 215 Q N 6.647 126.050 119.800 -0.661 0.000 2.348 215 Q HA 0.271 4.611 4.340 -0.000 0.000 0.265 215 Q C 0.789 176.510 176.000 -0.466 0.000 0.998 215 Q CA -0.690 54.920 55.803 -0.321 0.000 0.831 215 Q CB 1.033 29.679 28.738 -0.153 0.000 1.251 215 Q HN 0.988 nan 8.270 nan 0.000 0.456 216 R N 1.344 121.768 120.500 -0.126 0.000 2.092 216 R HA 0.043 4.383 4.340 -0.000 0.000 0.231 216 R C 0.410 176.759 176.300 0.081 0.000 1.119 216 R CA 0.857 56.973 56.100 0.026 0.000 0.970 216 R CB 0.158 30.525 30.300 0.112 0.000 0.864 216 R HN 0.276 nan 8.270 nan 0.000 0.440 217 S N -0.326 115.451 115.700 0.128 0.000 2.594 217 S HA 0.488 4.958 4.470 -0.000 0.000 0.296 217 S C -1.414 173.298 174.600 0.187 0.000 1.124 217 S CA -0.898 57.443 58.200 0.236 0.000 1.011 217 S CB 1.557 64.938 63.200 0.301 0.000 1.016 217 S HN 0.370 nan 8.310 nan 0.000 0.485 218 C N 3.857 123.192 119.300 0.058 0.000 2.344 218 C HA 0.487 4.947 4.460 -0.000 0.000 0.326 218 C C -0.347 174.347 174.990 -0.494 0.000 1.201 218 C CA -1.200 57.742 59.018 -0.126 0.000 1.410 218 C CB 0.440 28.105 27.740 -0.126 0.000 2.070 218 C HN 0.871 nan 8.230 nan 0.000 0.445 219 D N 2.429 122.731 120.400 -0.164 0.000 2.453 219 D HA 0.200 4.840 4.640 -0.000 0.000 0.223 219 D C 0.849 177.198 176.300 0.082 0.000 1.183 219 D CA -0.248 53.738 54.000 -0.022 0.000 0.933 219 D CB 0.557 41.539 40.800 0.304 0.000 1.038 219 D HN 0.449 nan 8.370 nan 0.000 0.513 220 L N 3.206 124.446 121.223 0.029 0.000 2.079 220 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 220 L C 2.501 179.547 176.870 0.294 0.000 1.081 220 L CA 1.854 56.790 54.840 0.160 0.000 0.752 220 L CB -0.291 41.778 42.059 0.016 0.000 0.896 220 L HN 0.551 nan 8.230 nan 0.000 0.433 221 G N -0.884 108.083 108.800 0.278 0.000 2.414 221 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 221 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 221 G C 1.545 176.530 174.900 0.143 0.000 1.188 221 G CA 0.871 46.097 45.100 0.210 0.000 0.783 221 G HN 0.298 nan 8.290 nan 0.000 0.537 222 L N -0.288 121.020 121.223 0.142 0.000 2.362 222 L HA 0.266 4.606 4.340 -0.000 0.000 0.204 222 L C 3.051 179.957 176.870 0.060 0.000 1.060 222 L CA 0.670 55.544 54.840 0.056 0.000 0.827 222 L CB -0.327 41.722 42.059 -0.017 0.000 1.027 222 L HN 0.308 nan 8.230 nan 0.000 0.474 223 G N 0.038 108.896 108.800 0.097 0.000 2.424 223 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 223 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 223 G C 1.548 176.568 174.900 0.200 0.000 1.202 223 G CA 0.803 45.965 45.100 0.103 0.000 0.793 223 G HN 0.071 nan 8.290 nan 0.000 0.534 224 V N 2.334 122.383 119.914 0.225 0.000 2.317 224 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 224 V C 0.357 176.587 176.094 0.227 0.000 1.065 224 V CA 2.466 64.926 62.300 0.266 0.000 1.049 224 V CB -1.280 30.773 31.823 0.383 0.000 0.651 224 V HN 0.304 nan 8.190 nan 0.000 0.450 225 P HA -0.132 nan 4.420 nan 0.000 0.216 225 P C 1.598 178.940 177.300 0.069 0.000 1.150 225 P CA 1.506 64.629 63.100 0.038 0.000 0.837 225 P CB -0.102 31.639 31.700 0.067 0.000 0.786 226 F N -0.256 119.675 119.950 -0.033 0.000 2.128 226 F HA -0.103 4.424 4.527 -0.000 0.000 0.295 226 F C 2.039 177.814 175.800 -0.042 0.000 1.100 226 F CA 1.499 59.465 58.000 -0.057 0.000 1.260 226 F CB -1.490 37.488 39.000 -0.036 0.000 1.009 226 F HN -0.100 nan 8.300 nan 0.000 0.476 227 N N 0.387 119.222 118.700 0.226 0.000 2.094 227 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 227 N C 1.909 177.513 175.510 0.156 0.000 1.023 227 N CA 1.634 54.796 53.050 0.187 0.000 0.857 227 N CB -0.288 38.326 38.487 0.211 0.000 1.013 227 N HN 0.183 nan 8.380 nan 0.000 0.426 228 I N 0.792 121.430 120.570 0.114 0.000 2.142 228 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 228 I C 2.442 178.408 176.117 -0.252 0.000 1.078 228 I CA 1.039 62.364 61.300 0.041 0.000 1.343 228 I CB -0.411 37.545 38.000 -0.072 0.000 1.046 228 I HN 0.193 nan 8.210 nan 0.000 0.405 229 A N -0.344 122.310 122.820 -0.276 0.000 1.930 229 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 229 A C 2.476 179.883 177.584 -0.295 0.000 1.175 229 A CA 2.078 53.906 52.037 -0.348 0.000 0.627 229 A CB -0.763 17.996 19.000 -0.403 0.000 0.815 229 A HN 0.398 nan 8.150 nan 0.000 0.443 230 S N -1.489 114.074 115.700 -0.229 0.000 2.351 230 S HA -0.204 4.266 4.470 -0.000 0.000 0.220 230 S C 1.899 176.330 174.600 -0.282 0.000 1.035 230 S CA 1.778 59.850 58.200 -0.214 0.000 1.031 230 S CB -0.551 62.569 63.200 -0.132 0.000 0.928 230 S HN 0.609 nan 8.310 nan 0.000 0.433 231 Y N 1.504 121.614 120.300 -0.317 0.000 2.352 231 Y HA 0.082 4.632 4.550 0.000 0.000 0.292 231 Y C 2.562 178.127 175.900 -0.559 0.000 1.136 231 Y CA 0.762 58.606 58.100 -0.427 0.000 1.227 231 Y CB -0.530 37.569 38.460 -0.601 0.000 0.991 231 Y HN 0.388 nan 8.280 nan 0.000 0.545 232 A N -0.135 122.363 122.820 -0.537 0.000 1.898 232 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 232 A C 2.169 179.743 177.584 -0.018 0.000 1.181 232 A CA 1.326 53.162 52.037 -0.335 0.000 0.620 232 A CB -0.935 17.886 19.000 -0.297 0.000 0.819 232 A HN 0.454 nan 8.150 nan 0.000 0.442 233 L N -1.004 120.207 121.223 -0.020 0.000 2.093 233 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 233 L C 2.530 179.500 176.870 0.166 0.000 1.085 233 L CA 1.011 55.934 54.840 0.139 0.000 0.755 233 L CB -0.495 41.592 42.059 0.048 0.000 0.904 233 L HN 0.457 nan 8.230 nan 0.000 0.435 234 L N -0.443 120.800 121.223 0.033 0.000 2.046 234 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 234 L C 2.422 179.349 176.870 0.093 0.000 1.077 234 L CA 2.084 56.947 54.840 0.038 0.000 0.747 234 L CB -0.789 41.260 42.059 -0.017 0.000 0.896 234 L HN 0.146 nan 8.230 nan 0.000 0.432 235 T N -1.359 113.272 114.554 0.129 0.000 2.746 235 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 235 T C 1.788 176.532 174.700 0.073 0.000 1.039 235 T CA 1.484 63.678 62.100 0.156 0.000 1.142 235 T CB -0.447 68.491 68.868 0.116 0.000 0.866 235 T HN 0.464 nan 8.240 nan 0.000 0.444 236 H N 0.673 119.830 119.070 0.145 0.000 2.353 236 H HA 0.077 4.633 4.556 0.000 0.000 0.300 236 H C 2.385 177.909 175.328 0.327 0.000 1.090 236 H CA 1.266 57.453 56.048 0.232 0.000 1.327 236 H CB -0.299 29.578 29.762 0.191 0.000 1.383 236 H HN 0.371 nan 8.280 nan 0.000 0.508 237 M N -0.021 119.758 119.600 0.298 0.000 2.067 237 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 237 M C 2.542 178.811 176.300 -0.051 0.000 1.069 237 M CA 1.557 56.791 55.300 -0.108 0.000 1.117 237 M CB -0.293 31.992 32.600 -0.526 0.000 1.334 237 M HN 0.114 nan 8.290 nan 0.000 0.407 238 I N 0.086 120.623 120.570 -0.056 0.000 2.286 238 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 238 I C 2.685 178.782 176.117 -0.032 0.000 1.115 238 I CA 1.116 62.358 61.300 -0.096 0.000 1.392 238 I CB -0.609 37.243 38.000 -0.247 0.000 1.065 238 I HN 0.285 nan 8.210 nan 0.000 0.418 239 A N 0.744 123.589 122.820 0.041 0.000 1.902 239 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 239 A C 2.255 179.888 177.584 0.082 0.000 1.181 239 A CA 1.540 53.620 52.037 0.073 0.000 0.623 239 A CB -0.734 18.341 19.000 0.125 0.000 0.818 239 A HN 0.386 nan 8.150 nan 0.000 0.443 240 L N -0.156 121.134 121.223 0.111 0.000 2.017 240 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 240 L C 2.010 178.864 176.870 -0.026 0.000 1.073 240 L CA 1.706 56.566 54.840 0.034 0.000 0.745 240 L CB -0.345 41.634 42.059 -0.134 0.000 0.894 240 L HN 0.341 nan 8.230 nan 0.000 0.432 241 I N -0.400 120.165 120.570 -0.007 0.000 2.546 241 I HA -0.134 4.036 4.170 -0.000 0.000 0.255 241 I C 1.989 178.085 176.117 -0.035 0.000 1.163 241 I CA 1.603 62.888 61.300 -0.026 0.000 1.457 241 I CB -1.955 36.052 38.000 0.011 0.000 1.092 241 I HN 0.516 nan 8.210 nan 0.000 0.434 242 T N -3.555 110.981 114.554 -0.031 0.000 3.105 242 T HA 0.102 4.452 4.350 -0.000 0.000 0.253 242 T C 0.427 175.114 174.700 -0.020 0.000 1.047 242 T CA -0.227 61.851 62.100 -0.036 0.000 0.944 242 T CB -0.013 68.822 68.868 -0.055 0.000 1.016 242 T HN 0.132 nan 8.240 nan 0.000 0.544 243 D N 2.042 122.437 120.400 -0.007 0.000 2.772 243 D HA -0.126 4.514 4.640 -0.000 0.000 0.233 243 D C 0.261 176.571 176.300 0.016 0.000 1.143 243 D CA 1.586 55.589 54.000 0.005 0.000 0.700 243 D CB -1.744 39.053 40.800 -0.006 0.000 1.076 243 D HN 0.812 nan 8.370 nan 0.000 0.430 244 T N -3.181 111.390 114.554 0.029 0.000 2.940 244 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 244 T C -0.133 174.610 174.700 0.071 0.000 1.045 244 T CA -0.983 61.140 62.100 0.038 0.000 1.018 244 T CB 2.986 71.871 68.868 0.029 0.000 1.151 244 T HN -0.038 nan 8.240 nan 0.000 0.529 245 E N 2.328 122.574 120.200 0.077 0.000 2.133 245 E HA 0.421 4.771 4.350 -0.000 0.000 0.274 245 E C -2.556 174.116 176.600 0.120 0.000 0.930 245 E CA -2.749 53.712 56.400 0.103 0.000 0.770 245 E CB 1.061 30.816 29.700 0.092 0.000 1.104 245 E HN 0.398 nan 8.360 nan 0.000 0.403 246 P HA 0.007 nan 4.420 nan 0.000 0.264 246 P C -0.649 176.738 177.300 0.145 0.000 1.193 246 P CA 0.407 63.537 63.100 0.050 0.000 0.763 246 P CB 1.232 32.818 31.700 -0.190 0.000 0.810 247 H N 2.230 121.336 119.070 0.061 0.000 2.247 247 H HA 0.343 4.899 4.556 -0.000 0.000 0.267 247 H C -0.128 175.259 175.328 0.098 0.000 0.952 247 H CA 0.571 56.670 56.048 0.085 0.000 1.250 247 H CB 0.903 30.728 29.762 0.105 0.000 1.441 247 H HN 0.495 nan 8.280 nan 0.000 0.553 248 E N -0.483 119.701 120.200 -0.026 0.000 2.366 248 E HA 0.309 4.659 4.350 -0.000 0.000 0.278 248 E C -1.855 174.835 176.600 0.151 0.000 0.923 248 E CA -1.013 55.351 56.400 -0.059 0.000 0.761 248 E CB 1.986 31.557 29.700 -0.215 0.000 1.231 248 E HN 0.117 nan 8.360 nan 0.000 0.443 249 F N 4.523 124.493 119.950 0.033 0.000 2.493 249 F HA 0.560 5.087 4.527 0.000 0.000 0.329 249 F C -1.766 174.088 175.800 0.091 0.000 1.126 249 F CA -0.852 57.190 58.000 0.071 0.000 0.937 249 F CB 0.717 39.789 39.000 0.120 0.000 1.146 249 F HN 0.309 nan 8.300 nan 0.000 0.442 250 I N 6.757 126.937 120.570 -0.651 0.000 2.441 250 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 250 I C -1.322 174.248 176.117 -0.911 0.000 0.994 250 I CA -0.793 60.128 61.300 -0.632 0.000 1.144 250 I CB 1.740 39.551 38.000 -0.315 0.000 1.314 250 I HN 0.528 nan 8.210 nan 0.000 0.445 251 L N 5.989 126.812 121.223 -0.667 0.000 2.342 251 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 251 L C -0.739 175.909 176.870 -0.369 0.000 0.997 251 L CA -0.478 54.064 54.840 -0.497 0.000 0.838 251 L CB 1.276 43.162 42.059 -0.287 0.000 1.224 251 L HN 0.631 nan 8.230 nan 0.000 0.416 252 Q N 4.877 124.478 119.800 -0.330 0.000 2.290 252 Q HA 0.648 4.988 4.340 -0.000 0.000 0.259 252 Q C -1.319 174.388 176.000 -0.489 0.000 0.941 252 Q CA -0.003 55.623 55.803 -0.295 0.000 0.912 252 Q CB 1.379 30.079 28.738 -0.063 0.000 1.244 252 Q HN 0.741 nan 8.270 nan 0.000 0.441 253 M N 2.470 121.779 119.600 -0.486 0.000 2.537 253 M HA 0.564 5.044 4.480 -0.000 0.000 0.324 253 M C 0.595 176.593 176.300 -0.504 0.000 1.187 253 M CA -0.520 54.463 55.300 -0.528 0.000 0.993 253 M CB 1.988 34.347 32.600 -0.403 0.000 1.666 253 M HN 0.857 nan 8.290 nan 0.000 0.461 254 G N -0.209 108.329 108.800 -0.436 0.000 2.543 254 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.221 254 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.221 254 G C -0.264 174.683 174.900 0.078 0.000 1.902 254 G CA -0.001 45.011 45.100 -0.147 0.000 0.838 254 G HN 0.677 nan 8.290 nan 0.000 0.650 255 D N 1.967 122.512 120.400 0.242 0.000 2.402 255 D HA 0.456 5.096 4.640 -0.000 0.000 0.235 255 D C -0.051 176.381 176.300 0.221 0.000 1.226 255 D CA -0.239 53.937 54.000 0.294 0.000 0.918 255 D CB 0.543 41.496 40.800 0.255 0.000 1.043 255 D HN 0.249 nan 8.370 nan 0.000 0.506 256 A N 5.623 128.505 122.820 0.102 0.000 2.269 256 A HA 0.444 4.764 4.320 -0.000 0.000 0.302 256 A C -0.142 177.459 177.584 0.028 0.000 1.266 256 A CA -0.503 51.517 52.037 -0.027 0.000 0.894 256 A CB 0.309 19.253 19.000 -0.093 0.000 1.147 256 A HN 0.727 nan 8.150 nan 0.000 0.537 257 H N -0.249 118.800 119.070 -0.035 0.000 2.946 257 H HA 0.742 5.298 4.556 -0.000 0.000 0.365 257 H C -1.869 173.421 175.328 -0.064 0.000 1.197 257 H CA -1.285 54.713 56.048 -0.084 0.000 1.131 257 H CB 1.351 31.002 29.762 -0.185 0.000 1.849 257 H HN 0.262 nan 8.280 nan 0.000 0.555 258 V N 2.425 122.355 119.914 0.027 0.000 2.443 258 V HA 0.141 4.261 4.120 -0.000 0.000 0.293 258 V C -0.750 175.357 176.094 0.022 0.000 1.021 258 V CA -0.738 61.602 62.300 0.066 0.000 0.848 258 V CB 0.701 32.565 31.823 0.068 0.000 0.998 258 V HN 0.606 nan 8.190 nan 0.000 0.424 259 Y N 4.358 124.665 120.300 0.011 0.000 2.578 259 Y HA 0.118 4.668 4.550 0.000 0.000 0.339 259 Y C 1.923 177.767 175.900 -0.094 0.000 1.231 259 Y CA -0.028 57.986 58.100 -0.143 0.000 1.461 259 Y CB 0.620 38.775 38.460 -0.509 0.000 1.323 259 Y HN 0.526 nan 8.280 nan 0.000 0.590 260 R N 1.299 121.844 120.500 0.076 0.000 2.103 260 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 260 R C 1.027 177.375 176.300 0.081 0.000 1.142 260 R CA 1.745 57.882 56.100 0.062 0.000 0.960 260 R CB -0.817 29.512 30.300 0.047 0.000 0.858 260 R HN 0.807 nan 8.270 nan 0.000 0.439 261 D N -0.883 119.562 120.400 0.075 0.000 2.336 261 D HA -0.081 4.559 4.640 -0.000 0.000 0.229 261 D C 0.981 177.437 176.300 0.261 0.000 1.061 261 D CA 0.514 54.583 54.000 0.114 0.000 0.875 261 D CB -0.443 40.406 40.800 0.082 0.000 0.904 261 D HN 0.474 nan 8.370 nan 0.000 0.525 262 H N -0.888 118.247 119.070 0.108 0.000 2.750 262 H HA 0.144 4.700 4.556 0.000 0.000 0.263 262 H C 1.939 177.310 175.328 0.072 0.000 0.964 262 H CA -0.151 55.955 56.048 0.096 0.000 1.205 262 H CB 1.122 30.970 29.762 0.143 0.000 1.454 262 H HN -0.057 nan 8.280 nan 0.000 0.503 263 V N 1.583 121.607 119.914 0.184 0.000 2.231 263 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 263 V C 2.250 178.389 176.094 0.075 0.000 1.054 263 V CA 1.927 64.291 62.300 0.105 0.000 1.015 263 V CB -0.270 31.597 31.823 0.073 0.000 0.638 263 V HN 0.444 nan 8.190 nan 0.000 0.444 264 E N -0.553 119.688 120.200 0.068 0.000 2.051 264 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 264 E C 0.422 177.043 176.600 0.036 0.000 0.991 264 E CA 1.759 58.185 56.400 0.043 0.000 0.799 264 E CB -1.814 27.909 29.700 0.038 0.000 0.748 264 E HN 0.510 nan 8.360 nan 0.000 0.449 265 P HA -0.100 nan 4.420 nan 0.000 0.216 265 P C 1.617 178.928 177.300 0.018 0.000 1.150 265 P CA 0.972 64.085 63.100 0.022 0.000 0.837 265 P CB -0.061 31.646 31.700 0.012 0.000 0.786 266 L N -0.815 120.430 121.223 0.037 0.000 2.141 266 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 266 L C 2.233 179.113 176.870 0.017 0.000 1.094 266 L CA 1.400 56.262 54.840 0.037 0.000 0.763 266 L CB -0.666 41.426 42.059 0.055 0.000 0.908 266 L HN -0.031 nan 8.230 nan 0.000 0.437 267 K N -0.520 119.888 120.400 0.013 0.000 2.152 267 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 267 K C 2.037 178.623 176.600 -0.023 0.000 1.048 267 K CA 1.691 57.976 56.287 -0.002 0.000 0.933 267 K CB -0.227 32.274 32.500 0.001 0.000 0.721 267 K HN 0.273 nan 8.250 nan 0.000 0.447 268 T N 1.004 115.543 114.554 -0.025 0.000 2.821 268 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 268 T C 1.855 176.505 174.700 -0.084 0.000 1.046 268 T CA 1.153 63.221 62.100 -0.052 0.000 1.139 268 T CB -0.047 68.798 68.868 -0.039 0.000 0.871 268 T HN 0.320 nan 8.240 nan 0.000 0.454 269 Q N 0.370 120.139 119.800 -0.052 0.000 2.119 269 Q HA 0.029 4.369 4.340 -0.000 0.000 0.201 269 Q C 2.115 178.070 176.000 -0.074 0.000 0.972 269 Q CA 0.899 56.666 55.803 -0.060 0.000 0.847 269 Q CB -0.264 28.489 28.738 0.025 0.000 0.903 269 Q HN 0.480 nan 8.270 nan 0.000 0.433 270 L N 0.547 121.747 121.223 -0.039 0.000 2.353 270 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 270 L C 1.698 178.534 176.870 -0.057 0.000 1.133 270 L CA 0.997 55.822 54.840 -0.025 0.000 0.798 270 L CB -0.226 41.827 42.059 -0.009 0.000 0.922 270 L HN 0.276 nan 8.230 nan 0.000 0.445 271 E N -0.168 119.966 120.200 -0.110 0.000 2.435 271 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 271 E C 0.431 176.887 176.600 -0.241 0.000 1.029 271 E CA 0.026 56.342 56.400 -0.141 0.000 0.865 271 E CB 0.256 29.868 29.700 -0.146 0.000 0.833 271 E HN 0.448 nan 8.360 nan 0.000 0.510 272 R N 1.526 121.817 120.500 -0.348 0.000 2.410 272 R HA 0.208 4.548 4.340 -0.000 0.000 0.288 272 R C -0.010 176.104 176.300 -0.310 0.000 1.051 272 R CA -0.222 55.514 56.100 -0.607 0.000 1.021 272 R CB 0.997 30.693 30.300 -1.006 0.000 1.032 272 R HN 0.026 nan 8.270 nan 0.000 0.481 273 E N 3.942 124.037 120.200 -0.175 0.000 2.200 273 E HA 0.217 4.567 4.350 -0.000 0.000 0.283 273 E C -2.233 174.407 176.600 0.068 0.000 1.015 273 E CA -2.236 54.173 56.400 0.015 0.000 0.819 273 E CB 1.004 30.780 29.700 0.128 0.000 1.081 273 E HN 0.213 nan 8.360 nan 0.000 0.397 274 P HA 0.057 nan 4.420 nan 0.000 0.267 274 P C -1.055 176.087 177.300 -0.264 0.000 1.200 274 P CA -0.069 62.770 63.100 -0.435 0.000 0.772 274 P CB 0.602 31.540 31.700 -1.271 0.000 0.855 275 R N 1.430 121.847 120.500 -0.139 0.000 2.643 275 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 275 R C -0.249 176.087 176.300 0.060 0.000 0.995 275 R CA -0.626 55.449 56.100 -0.041 0.000 1.032 275 R CB 0.189 30.441 30.300 -0.080 0.000 1.126 275 R HN 0.394 nan 8.270 nan 0.000 0.505 276 D N 1.614 122.059 120.400 0.075 0.000 2.488 276 D HA -0.045 4.595 4.640 -0.000 0.000 0.238 276 D C 0.007 176.377 176.300 0.117 0.000 1.138 276 D CA 0.631 54.665 54.000 0.057 0.000 0.873 276 D CB 0.256 41.075 40.800 0.031 0.000 1.183 276 D HN 0.119 nan 8.370 nan 0.000 0.458 277 F N 2.836 122.855 119.950 0.114 0.000 2.589 277 F HA 0.106 4.633 4.527 -0.000 0.000 0.352 277 F C -1.054 174.771 175.800 0.042 0.000 1.168 277 F CA -1.571 56.477 58.000 0.079 0.000 1.353 277 F CB -0.516 38.494 39.000 0.017 0.000 1.116 277 F HN 0.178 nan 8.300 nan 0.000 0.608 278 P HA 0.218 nan 4.420 nan 0.000 0.279 278 P C -1.264 176.042 177.300 0.009 0.000 1.282 278 P CA -0.533 62.630 63.100 0.105 0.000 0.788 278 P CB 1.190 32.933 31.700 0.071 0.000 1.139 279 K N -0.231 120.142 120.400 -0.045 0.000 2.267 279 K HA 0.537 4.857 4.320 -0.000 0.000 0.246 279 K C -0.740 175.734 176.600 -0.209 0.000 0.954 279 K CA -0.991 55.230 56.287 -0.108 0.000 0.824 279 K CB 1.536 33.996 32.500 -0.068 0.000 1.167 279 K HN 0.263 nan 8.250 nan 0.000 0.431 280 L N 2.125 123.143 121.223 -0.342 0.000 2.309 280 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 280 L C -1.181 175.359 176.870 -0.551 0.000 1.036 280 L CA 0.016 54.548 54.840 -0.513 0.000 0.806 280 L CB 0.787 42.362 42.059 -0.805 0.000 1.220 280 L HN 0.399 nan 8.230 nan 0.000 0.429 281 K N 3.846 123.920 120.400 -0.543 0.000 2.435 281 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 281 K C -1.714 174.578 176.600 -0.513 0.000 0.954 281 K CA -0.256 55.759 56.287 -0.453 0.000 0.820 281 K CB 1.602 33.983 32.500 -0.198 0.000 1.292 281 K HN 0.618 nan 8.250 nan 0.000 0.436 282 W N 0.137 121.384 121.300 -0.088 0.000 2.469 282 W HA 0.396 5.056 4.660 -0.000 0.000 0.320 282 W C 1.107 177.578 176.519 -0.079 0.000 1.086 282 W CA -0.745 56.533 57.345 -0.111 0.000 1.211 282 W CB 1.459 30.851 29.460 -0.112 0.000 1.298 282 W HN 0.784 nan 8.180 nan 0.000 0.525 283 A N 3.363 126.298 122.820 0.192 0.000 2.119 283 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 283 A C 0.876 178.499 177.584 0.065 0.000 1.152 283 A CA 0.772 52.868 52.037 0.098 0.000 0.708 283 A CB -0.108 18.944 19.000 0.087 0.000 0.805 283 A HN 0.669 nan 8.150 nan 0.000 0.460 284 R N -0.972 119.562 120.500 0.056 0.000 2.888 284 R HA 0.487 4.827 4.340 -0.000 0.000 0.264 284 R C -0.346 175.919 176.300 -0.059 0.000 1.045 284 R CA -0.066 56.017 56.100 -0.027 0.000 0.962 284 R CB 1.535 31.781 30.300 -0.092 0.000 1.210 284 R HN 0.311 nan 8.270 nan 0.000 0.479 285 S N -0.215 115.430 115.700 -0.091 0.000 2.669 285 S HA 0.148 4.618 4.470 -0.000 0.000 0.270 285 S C 0.999 175.475 174.600 -0.205 0.000 1.225 285 S CA -0.699 57.437 58.200 -0.106 0.000 0.991 285 S CB 1.636 64.795 63.200 -0.068 0.000 0.987 285 S HN 0.770 nan 8.310 nan 0.000 0.552 286 K N 0.508 120.793 120.400 -0.191 0.000 2.063 286 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 286 K C 1.574 178.051 176.600 -0.205 0.000 1.048 286 K CA 1.958 58.104 56.287 -0.235 0.000 0.928 286 K CB -0.400 32.010 32.500 -0.151 0.000 0.713 286 K HN 0.677 nan 8.250 nan 0.000 0.442 287 E N 0.973 121.089 120.200 -0.140 0.000 2.077 287 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 287 E C 1.872 178.395 176.600 -0.129 0.000 0.989 287 E CA 1.673 58.005 56.400 -0.113 0.000 0.800 287 E CB -0.063 29.590 29.700 -0.078 0.000 0.746 287 E HN 0.448 nan 8.360 nan 0.000 0.452 288 E N 0.139 120.256 120.200 -0.140 0.000 2.047 288 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 288 E C 2.160 178.644 176.600 -0.192 0.000 0.987 288 E CA 0.936 57.253 56.400 -0.138 0.000 0.799 288 E CB -0.178 29.450 29.700 -0.120 0.000 0.752 288 E HN 0.264 nan 8.360 nan 0.000 0.449 289 I N -0.026 120.363 120.570 -0.303 0.000 2.315 289 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 289 I C 2.032 177.953 176.117 -0.327 0.000 1.117 289 I CA 1.050 62.083 61.300 -0.445 0.000 1.404 289 I CB -0.494 36.988 38.000 -0.862 0.000 1.071 289 I HN 0.348 nan 8.210 nan 0.000 0.419 290 G N 1.336 109.984 108.800 -0.253 0.000 5.426 290 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.297 290 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.297 290 G C 0.021 174.841 174.900 -0.133 0.000 1.422 290 G CA 0.556 45.561 45.100 -0.159 0.000 0.938 290 G HN 0.537 nan 8.290 nan 0.000 0.754 291 D N -0.952 119.384 120.400 -0.107 0.000 2.781 291 D HA 0.637 5.277 4.640 -0.000 0.000 0.295 291 D C 0.990 177.337 176.300 0.078 0.000 1.143 291 D CA -0.283 53.701 54.000 -0.027 0.000 1.076 291 D CB 0.173 40.969 40.800 -0.006 0.000 1.444 291 D HN 0.550 nan 8.370 nan 0.000 0.567 292 I N -0.076 120.578 120.570 0.141 0.000 2.530 292 I HA -0.124 4.046 4.170 -0.000 0.000 0.257 292 I C 0.509 176.791 176.117 0.276 0.000 1.179 292 I CA 1.453 62.898 61.300 0.241 0.000 1.440 292 I CB -0.332 37.721 38.000 0.088 0.000 1.087 292 I HN 0.304 nan 8.210 nan 0.000 0.440 293 D N -0.404 120.102 120.400 0.175 0.000 2.349 293 D HA 0.156 4.796 4.640 -0.000 0.000 0.214 293 D C 1.776 178.162 176.300 0.143 0.000 1.063 293 D CA 0.691 54.786 54.000 0.158 0.000 0.847 293 D CB 0.275 41.136 40.800 0.101 0.000 0.933 293 D HN 0.453 nan 8.370 nan 0.000 0.513 294 G N -0.092 108.772 108.800 0.107 0.000 3.233 294 G HA2 0.084 4.044 3.960 -0.000 0.000 0.234 294 G HA3 0.084 4.044 3.960 -0.000 0.000 0.234 294 G C 0.262 175.122 174.900 -0.067 0.000 1.137 294 G CA -0.337 44.750 45.100 -0.021 0.000 0.763 294 G HN -0.020 nan 8.290 nan 0.000 0.549 295 F N 1.105 121.060 119.950 0.007 0.000 2.418 295 F HA 0.492 5.019 4.527 0.000 0.000 0.341 295 F C 0.824 176.711 175.800 0.144 0.000 1.120 295 F CA -0.005 58.026 58.000 0.052 0.000 1.232 295 F CB 1.179 40.252 39.000 0.121 0.000 1.175 295 F HN -0.202 nan 8.300 nan 0.000 0.569 296 K N 0.884 121.505 120.400 0.369 0.000 2.435 296 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 296 K C 0.355 177.200 176.600 0.408 0.000 0.954 296 K CA -0.876 55.586 56.287 0.291 0.000 0.820 296 K CB 2.429 35.026 32.500 0.163 0.000 1.292 296 K HN 0.279 nan 8.250 nan 0.000 0.436 297 V N 1.696 121.761 119.914 0.251 0.000 2.278 297 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 297 V C 1.998 178.263 176.094 0.287 0.000 1.062 297 V CA 2.054 64.464 62.300 0.183 0.000 1.038 297 V CB -0.575 31.271 31.823 0.037 0.000 0.646 297 V HN 0.853 nan 8.190 nan 0.000 0.447 298 E N -0.171 120.156 120.200 0.212 0.000 2.472 298 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 298 E C 1.319 178.052 176.600 0.222 0.000 1.046 298 E CA 1.070 57.577 56.400 0.178 0.000 0.871 298 E CB -0.506 29.261 29.700 0.111 0.000 0.806 298 E HN 0.599 nan 8.360 nan 0.000 0.533 299 D N 0.454 121.048 120.400 0.324 0.000 2.234 299 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 299 D C -0.127 176.346 176.300 0.288 0.000 0.962 299 D CA 0.420 54.582 54.000 0.271 0.000 0.855 299 D CB -0.141 40.787 40.800 0.213 0.000 0.951 299 D HN 0.150 nan 8.370 nan 0.000 0.500 300 F N 1.228 121.312 119.950 0.224 0.000 2.439 300 F HA 0.151 4.678 4.527 -0.000 0.000 0.356 300 F C 0.417 176.176 175.800 -0.069 0.000 1.161 300 F CA -0.449 57.575 58.000 0.040 0.000 1.151 300 F CB 0.617 39.616 39.000 -0.002 0.000 1.222 300 F HN -0.388 nan 8.300 nan 0.000 0.558 301 V N 5.286 125.181 119.914 -0.033 0.000 2.288 301 V HA 0.218 4.338 4.120 -0.000 0.000 0.266 301 V C -0.063 175.959 176.094 -0.120 0.000 1.048 301 V CA -0.685 61.585 62.300 -0.050 0.000 0.842 301 V CB 0.866 32.659 31.823 -0.050 0.000 1.064 301 V HN 0.374 nan 8.190 nan 0.000 0.472 302 V N 6.347 126.209 119.914 -0.088 0.000 2.385 302 V HA 0.352 4.472 4.120 -0.000 0.000 0.269 302 V C 0.376 176.437 176.094 -0.055 0.000 1.043 302 V CA -0.451 61.778 62.300 -0.118 0.000 0.906 302 V CB 1.124 32.856 31.823 -0.150 0.000 0.995 302 V HN 0.987 nan 8.190 nan 0.000 0.467 303 E N 3.569 123.735 120.200 -0.055 0.000 2.227 303 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 303 E C 0.604 177.214 176.600 0.017 0.000 0.907 303 E CA -0.390 56.002 56.400 -0.013 0.000 0.786 303 E CB 1.961 31.644 29.700 -0.028 0.000 1.191 303 E HN 0.798 nan 8.360 nan 0.000 0.411 304 G N 1.784 110.607 108.800 0.038 0.000 2.136 304 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.242 304 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.242 304 G C -0.430 174.539 174.900 0.115 0.000 0.989 304 G CA 0.280 45.410 45.100 0.050 0.000 0.682 304 G HN 0.686 nan 8.290 nan 0.000 0.522 305 Y N 1.371 121.653 120.300 -0.031 0.000 2.531 305 Y HA 0.484 5.034 4.550 -0.000 0.000 0.347 305 Y C 0.603 176.477 175.900 -0.043 0.000 1.024 305 Y CA -0.221 57.864 58.100 -0.025 0.000 1.306 305 Y CB 0.375 38.814 38.460 -0.035 0.000 1.149 305 Y HN 0.086 nan 8.280 nan 0.000 0.527 306 K N 9.070 129.320 120.400 -0.251 0.000 2.753 306 K HA 0.277 4.597 4.320 -0.000 0.000 0.185 306 K C -2.815 173.499 176.600 -0.476 0.000 1.071 306 K CA -1.702 54.365 56.287 -0.367 0.000 0.999 306 K CB 0.966 33.331 32.500 -0.226 0.000 1.244 306 K HN 0.440 nan 8.250 nan 0.000 0.594 307 P HA 0.199 nan 4.420 nan 0.000 0.280 307 P C -0.496 176.612 177.300 -0.320 0.000 1.272 307 P CA -0.558 62.279 63.100 -0.439 0.000 0.819 307 P CB 0.898 32.275 31.700 -0.539 0.000 1.122 308 W N -0.149 121.066 121.300 -0.142 0.000 1.870 308 W HA 0.469 5.129 4.660 0.000 0.000 0.428 308 W C 1.436 177.904 176.519 -0.084 0.000 1.853 308 W CA 0.251 57.538 57.345 -0.097 0.000 2.054 308 W CB -0.362 29.058 29.460 -0.067 0.000 1.431 308 W HN 0.367 nan 8.180 nan 0.000 0.739 309 G N 0.578 109.525 108.800 0.244 0.000 2.664 309 G HA2 0.226 4.186 3.960 -0.000 0.000 0.242 309 G HA3 0.226 4.186 3.960 -0.000 0.000 0.242 309 G C -0.451 174.502 174.900 0.087 0.000 1.225 309 G CA -0.756 44.410 45.100 0.111 0.000 0.849 309 G HN 0.439 nan 8.290 nan 0.000 0.581 310 K N -0.789 119.638 120.400 0.045 0.000 2.219 310 K HA 0.412 4.732 4.320 -0.000 0.000 0.258 310 K C -0.603 176.014 176.600 0.027 0.000 1.008 310 K CA -0.208 56.100 56.287 0.035 0.000 0.928 310 K CB 1.046 33.552 32.500 0.009 0.000 0.983 310 K HN 0.268 nan 8.250 nan 0.000 0.484 311 I N 2.331 122.914 120.570 0.022 0.000 2.439 311 I HA 0.111 4.281 4.170 -0.000 0.000 0.283 311 I C -0.870 175.236 176.117 -0.018 0.000 1.023 311 I CA -1.035 60.268 61.300 0.005 0.000 1.100 311 I CB 1.765 39.771 38.000 0.010 0.000 1.238 311 I HN 0.635 nan 8.210 nan 0.000 0.445 312 D N 8.561 128.947 120.400 -0.023 0.000 2.383 312 D HA 0.370 5.010 4.640 -0.000 0.000 0.252 312 D C -0.259 176.006 176.300 -0.058 0.000 1.166 312 D CA 0.505 54.483 54.000 -0.036 0.000 0.879 312 D CB 1.336 42.121 40.800 -0.024 0.000 1.164 312 D HN 0.360 nan 8.370 nan 0.000 0.462 313 M N 1.713 121.258 119.600 -0.092 0.000 2.271 313 M HA 0.162 4.643 4.480 -0.000 0.000 0.285 313 M C -0.258 176.010 176.300 -0.053 0.000 1.059 313 M CA -0.764 54.443 55.300 -0.156 0.000 0.940 313 M CB 3.190 35.492 32.600 -0.497 0.000 1.636 313 M HN 0.049 nan 8.290 nan 0.000 0.460 314 K N 3.548 123.990 120.400 0.071 0.000 2.249 314 K HA 0.465 4.785 4.320 -0.000 0.000 0.280 314 K C -0.827 175.819 176.600 0.077 0.000 1.033 314 K CA -0.287 56.029 56.287 0.049 0.000 0.946 314 K CB 1.225 33.742 32.500 0.029 0.000 1.005 314 K HN 0.798 nan 8.250 nan 0.000 0.469 315 M N 3.024 122.593 119.600 -0.053 0.000 2.233 315 M HA 0.131 4.611 4.480 -0.000 0.000 0.355 315 M C -0.914 175.254 176.300 -0.219 0.000 1.191 315 M CA -0.058 55.153 55.300 -0.149 0.000 1.101 315 M CB 1.241 33.731 32.600 -0.184 0.000 1.592 315 M HN 0.524 nan 8.290 nan 0.000 0.461 316 S N 4.102 119.576 115.700 -0.378 0.000 2.430 316 S HA 0.527 4.997 4.470 -0.000 0.000 0.289 316 S C 0.188 174.667 174.600 -0.202 0.000 1.143 316 S CA -0.842 57.174 58.200 -0.305 0.000 1.067 316 S CB 0.911 63.838 63.200 -0.454 0.000 0.964 316 S HN 0.802 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.740 122.820 -0.133 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.943 52.037 -0.156 0.000 0.836 317 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486