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 3h5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSYQDLKECK IITAFITPFH EDGSINFDAI PALIEHLLAH HTDGILLAGT DATA SEQUENCE TAESPTLTHD EELELFAAVQ KVVNGRVPLI AGVGTNDTRD SIEFVKEVAE DATA SEQUENCE FGGFAAGLAI VPYYNKPSQE GMYQHFKAIA DASDLPIIIY NIPGRVVVEL DATA SEQUENCE TPETMLRLAD HPNIIGVKEC TSLANMAYLI EHKPEEFLIY TGEDGDAFHA DATA SEQUENCE MNLGADGVIS VASHTNGDEM HEMFTAIAES DMKKAAAIQR KFIPKVNALF DATA SEQUENCE SYPSPAPVKA ILNYMGFEAG PTRLPLVPAP EEDVKRIIKV VVDGDYEA 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.125 176.094 0.052 0.000 1.182 1 V CA 0.000 62.327 62.300 0.044 0.000 1.235 1 V CB 0.000 31.849 31.823 0.044 0.000 1.184 2 S N -0.649 115.082 115.700 0.053 0.000 2.565 2 S HA 0.499 4.976 4.470 0.011 0.000 0.274 2 S C 0.103 174.761 174.600 0.096 0.000 1.144 2 S CA -0.050 58.199 58.200 0.083 0.000 0.849 2 S CB 1.489 64.733 63.200 0.074 0.000 1.103 2 S HN 0.629 nan 8.310 nan 0.000 0.455 3 Y N 2.649 122.968 120.300 0.031 0.000 2.298 3 Y HA -0.104 4.453 4.550 0.011 0.000 0.287 3 Y C 1.999 177.918 175.900 0.032 0.000 1.164 3 Y CA 2.238 60.358 58.100 0.033 0.000 1.229 3 Y CB 0.036 38.519 38.460 0.038 0.000 0.977 3 Y HN 0.651 nan 8.280 nan 0.000 0.538 4 Q N 0.460 120.213 119.800 -0.079 0.000 2.096 4 Q HA -0.135 4.212 4.340 0.011 0.000 0.197 4 Q C 1.766 177.678 176.000 -0.148 0.000 0.964 4 Q CA 1.593 57.304 55.803 -0.155 0.000 0.838 4 Q CB -0.465 28.273 28.738 -0.000 0.000 0.906 4 Q HN 0.638 nan 8.270 nan 0.000 0.444 5 D N 0.055 120.408 120.400 -0.077 0.000 2.228 5 D HA -0.149 4.498 4.640 0.011 0.000 0.203 5 D C 1.566 177.823 176.300 -0.073 0.000 0.988 5 D CA 0.821 54.786 54.000 -0.059 0.000 0.864 5 D CB 0.189 40.971 40.800 -0.030 0.000 0.928 5 D HN 0.180 nan 8.370 nan 0.000 0.469 6 L N 0.238 121.400 121.223 -0.101 0.000 2.500 6 L HA 0.071 4.418 4.340 0.011 0.000 0.219 6 L C 2.203 179.013 176.870 -0.101 0.000 1.057 6 L CA 0.423 55.226 54.840 -0.060 0.000 0.854 6 L CB -0.895 41.166 42.059 0.005 0.000 1.078 6 L HN 0.110 nan 8.230 nan 0.000 0.480 7 K N 0.529 120.741 120.400 -0.313 0.000 2.318 7 K HA -0.226 4.101 4.320 0.011 0.000 0.204 7 K C 0.942 177.448 176.600 -0.155 0.000 1.044 7 K CA 1.754 57.800 56.287 -0.402 0.000 0.932 7 K CB -0.005 32.026 32.500 -0.783 0.000 0.734 7 K HN 0.289 nan 8.250 nan 0.000 0.473 8 E N 0.043 120.191 120.200 -0.087 0.000 2.526 8 E HA 0.084 4.441 4.350 0.011 0.000 0.208 8 E C -0.059 176.559 176.600 0.030 0.000 0.997 8 E CA -0.129 56.257 56.400 -0.025 0.000 0.961 8 E CB 0.301 29.985 29.700 -0.026 0.000 1.030 8 E HN 0.246 nan 8.360 nan 0.000 0.483 9 C N 2.537 121.870 119.300 0.054 0.000 2.596 9 C HA 0.065 4.532 4.460 0.011 0.000 0.414 9 C C 1.783 176.885 174.990 0.187 0.000 1.396 9 C CA 0.108 59.192 59.018 0.110 0.000 1.698 9 C CB 0.261 28.076 27.740 0.126 0.000 2.572 9 C HN 0.235 nan 8.230 nan 0.000 0.604 10 K N 1.914 122.428 120.400 0.190 0.000 2.367 10 K HA 0.323 4.650 4.320 0.011 0.000 0.198 10 K C 0.147 176.918 176.600 0.285 0.000 1.132 10 K CA 0.863 57.329 56.287 0.298 0.000 0.941 10 K CB 0.389 33.098 32.500 0.347 0.000 1.052 10 K HN 0.627 nan 8.250 nan 0.000 0.507 11 I N 2.635 123.276 120.570 0.120 0.000 2.563 11 I HA 0.264 4.441 4.170 0.011 0.000 0.276 11 I C -0.962 175.156 176.117 0.002 0.000 1.074 11 I CA -0.737 60.577 61.300 0.024 0.000 1.124 11 I CB 0.970 38.909 38.000 -0.103 0.000 1.225 11 I HN -0.167 nan 8.210 nan 0.000 0.482 12 I N 4.203 124.773 120.570 -0.001 0.000 2.365 12 I HA 0.248 4.425 4.170 0.011 0.000 0.291 12 I C 0.654 176.735 176.117 -0.060 0.000 1.004 12 I CA 0.259 61.524 61.300 -0.058 0.000 1.311 12 I CB 1.437 39.354 38.000 -0.139 0.000 1.401 12 I HN 0.360 nan 8.210 nan 0.000 0.491 13 T N 5.444 119.957 114.554 -0.069 0.000 2.767 13 T HA 0.499 4.856 4.350 0.011 0.000 0.284 13 T C 0.244 174.948 174.700 0.006 0.000 0.973 13 T CA -0.580 61.466 62.100 -0.089 0.000 0.996 13 T CB 1.180 69.923 68.868 -0.209 0.000 0.927 13 T HN 0.666 nan 8.240 nan 0.000 0.456 14 A N 4.018 126.876 122.820 0.063 0.000 2.990 14 A HA 0.363 4.689 4.320 0.011 0.000 0.282 14 A C 0.069 177.825 177.584 0.287 0.000 1.688 14 A CA -0.462 51.658 52.037 0.139 0.000 1.391 14 A CB -1.030 18.031 19.000 0.102 0.000 1.112 14 A HN 0.750 nan 8.150 nan 0.000 0.588 15 F N 3.915 123.939 119.950 0.124 0.000 2.578 15 F HA 0.253 4.788 4.527 0.013 0.000 0.381 15 F C 0.927 176.775 175.800 0.079 0.000 1.069 15 F CA -1.204 56.905 58.000 0.180 0.000 1.231 15 F CB 0.157 39.218 39.000 0.102 0.000 1.086 15 F HN 0.612 nan 8.300 nan 0.000 0.564 16 I N 2.238 122.372 120.570 -0.727 0.000 3.292 16 I HA 0.137 4.314 4.170 0.011 0.000 0.279 16 I C 0.057 175.533 176.117 -1.068 0.000 1.268 16 I CA -0.298 60.501 61.300 -0.835 0.000 1.342 16 I CB -0.002 37.509 38.000 -0.816 0.000 1.366 16 I HN 0.457 nan 8.210 nan 0.000 0.615 17 T N 4.271 118.358 114.554 -0.778 0.000 2.809 17 T HA 0.425 4.782 4.350 0.011 0.000 0.296 17 T C -2.428 171.622 174.700 -1.084 0.000 1.015 17 T CA -0.999 60.589 62.100 -0.853 0.000 0.954 17 T CB 1.265 69.680 68.868 -0.754 0.000 0.950 17 T HN 0.475 nan 8.240 nan 0.000 0.450 18 P HA 0.380 nan 4.420 nan 0.000 0.271 18 P C -0.857 175.921 177.300 -0.871 0.000 1.218 18 P CA -0.177 62.510 63.100 -0.687 0.000 0.780 18 P CB 0.452 31.917 31.700 -0.393 0.000 0.901 19 F N 0.046 119.829 119.950 -0.279 0.000 2.618 19 F HA 0.416 4.949 4.527 0.010 0.000 0.332 19 F C 1.408 177.024 175.800 -0.306 0.000 1.061 19 F CA -0.847 56.992 58.000 -0.268 0.000 0.974 19 F CB 1.158 40.068 39.000 -0.149 0.000 1.310 19 F HN 0.299 nan 8.300 nan 0.000 0.491 20 H N 0.138 119.294 119.070 0.144 0.000 2.497 20 H HA 0.188 4.751 4.556 0.012 0.000 0.331 20 H C 0.399 175.771 175.328 0.075 0.000 1.457 20 H CA -0.380 55.715 56.048 0.077 0.000 1.459 20 H CB 0.795 30.590 29.762 0.055 0.000 1.728 20 H HN 0.554 nan 8.280 nan 0.000 0.691 21 E N 0.711 121.025 120.200 0.189 0.000 2.418 21 E HA -0.099 4.258 4.350 0.011 0.000 0.197 21 E C 1.156 177.796 176.600 0.067 0.000 1.026 21 E CA 0.526 56.984 56.400 0.097 0.000 0.862 21 E CB -0.143 29.599 29.700 0.070 0.000 0.799 21 E HN 0.572 nan 8.360 nan 0.000 0.518 22 D N -0.393 120.062 120.400 0.092 0.000 2.323 22 D HA -0.019 4.628 4.640 0.011 0.000 0.209 22 D C 1.439 177.746 176.300 0.012 0.000 0.973 22 D CA 1.071 55.098 54.000 0.044 0.000 0.874 22 D CB 0.087 40.910 40.800 0.038 0.000 0.930 22 D HN 0.209 nan 8.370 nan 0.000 0.521 23 G N -0.764 108.042 108.800 0.010 0.000 2.231 23 G HA2 -0.200 3.767 3.960 0.011 0.000 0.206 23 G HA3 -0.200 3.767 3.960 0.011 0.000 0.206 23 G C 0.320 175.168 174.900 -0.086 0.000 0.996 23 G CA 0.136 45.163 45.100 -0.121 0.000 0.645 23 G HN 0.428 nan 8.290 nan 0.000 0.498 24 S N 0.292 116.048 115.700 0.094 0.000 2.646 24 S HA 0.676 5.153 4.470 0.011 0.000 0.276 24 S C 0.853 175.610 174.600 0.262 0.000 1.222 24 S CA -0.528 57.775 58.200 0.172 0.000 1.014 24 S CB 0.829 64.141 63.200 0.188 0.000 0.991 24 S HN 0.376 nan 8.310 nan 0.000 0.533 25 I N 2.887 123.540 120.570 0.138 0.000 2.752 25 I HA 0.025 4.202 4.170 0.011 0.000 0.287 25 I C 0.615 176.487 176.117 -0.408 0.000 1.188 25 I CA 0.035 61.199 61.300 -0.225 0.000 1.427 25 I CB 0.275 37.900 38.000 -0.624 0.000 1.365 25 I HN 0.463 nan 8.210 nan 0.000 0.585 26 N N 6.023 124.345 118.700 -0.630 0.000 2.816 26 N HA 0.202 4.949 4.740 0.011 0.000 0.236 26 N C 0.140 175.475 175.510 -0.292 0.000 1.076 26 N CA -0.373 52.319 53.050 -0.597 0.000 0.902 26 N CB 0.194 38.047 38.487 -1.058 0.000 1.149 26 N HN 0.358 nan 8.380 nan 0.000 0.506 27 F N 0.244 120.231 119.950 0.062 0.000 2.546 27 F HA -0.001 4.534 4.527 0.013 0.000 0.298 27 F C 1.640 177.486 175.800 0.076 0.000 1.120 27 F CA 0.342 58.384 58.000 0.070 0.000 1.456 27 F CB 0.236 39.284 39.000 0.081 0.000 1.088 27 F HN 0.320 nan 8.300 nan 0.000 0.572 28 D N 0.526 121.065 120.400 0.232 0.000 2.123 28 D HA -0.101 4.546 4.640 0.011 0.000 0.200 28 D C 2.342 178.719 176.300 0.128 0.000 0.976 28 D CA 1.361 55.466 54.000 0.175 0.000 0.831 28 D CB -0.375 40.534 40.800 0.181 0.000 0.974 28 D HN 0.310 nan 8.370 nan 0.000 0.469 29 A N 0.728 123.604 122.820 0.094 0.000 2.119 29 A HA -0.010 4.317 4.320 0.011 0.000 0.216 29 A C 2.287 179.957 177.584 0.143 0.000 1.152 29 A CA 0.177 52.277 52.037 0.104 0.000 0.708 29 A CB -0.545 18.490 19.000 0.057 0.000 0.805 29 A HN 0.123 nan 8.150 nan 0.000 0.460 30 I N 0.257 120.911 120.570 0.140 0.000 2.151 30 I HA -0.216 3.961 4.170 0.011 0.000 0.243 30 I C -0.577 175.577 176.117 0.062 0.000 1.080 30 I CA 1.681 63.071 61.300 0.150 0.000 1.339 30 I CB -0.986 37.117 38.000 0.171 0.000 1.039 30 I HN 0.222 nan 8.210 nan 0.000 0.409 31 P HA -0.086 nan 4.420 nan 0.000 0.219 31 P C 1.466 178.815 177.300 0.081 0.000 1.150 31 P CA 1.539 64.670 63.100 0.050 0.000 0.814 31 P CB -0.030 31.706 31.700 0.061 0.000 0.787 32 A N 1.008 123.908 122.820 0.133 0.000 1.859 32 A HA -0.201 4.125 4.320 0.011 0.000 0.217 32 A C 2.115 179.872 177.584 0.288 0.000 1.198 32 A CA 2.277 54.447 52.037 0.221 0.000 0.629 32 A CB -1.772 17.379 19.000 0.252 0.000 0.830 32 A HN 0.236 nan 8.150 nan 0.000 0.446 33 L N -2.665 118.672 121.223 0.189 0.000 2.209 33 L HA 0.134 4.481 4.340 0.011 0.000 0.207 33 L C 2.322 179.164 176.870 -0.047 0.000 1.094 33 L CA 1.233 56.036 54.840 -0.062 0.000 0.790 33 L CB -1.014 40.920 42.059 -0.208 0.000 0.932 33 L HN 0.277 nan 8.230 nan 0.000 0.447 34 I N 0.939 121.444 120.570 -0.109 0.000 2.335 34 I HA -0.268 3.909 4.170 0.011 0.000 0.251 34 I C 2.630 178.702 176.117 -0.075 0.000 1.129 34 I CA 1.322 62.507 61.300 -0.192 0.000 1.402 34 I CB -0.082 37.768 38.000 -0.251 0.000 1.069 34 I HN 0.346 nan 8.210 nan 0.000 0.424 35 E N 0.213 120.415 120.200 0.002 0.000 2.028 35 E HA -0.281 4.076 4.350 0.011 0.000 0.191 35 E C 2.000 178.636 176.600 0.060 0.000 0.988 35 E CA 1.535 57.952 56.400 0.027 0.000 0.799 35 E CB -0.299 29.442 29.700 0.068 0.000 0.755 35 E HN 0.488 nan 8.360 nan 0.000 0.447 36 H N -0.629 118.463 119.070 0.037 0.000 2.325 36 H HA -0.187 4.375 4.556 0.011 0.000 0.293 36 H C 1.738 177.123 175.328 0.095 0.000 1.106 36 H CA 1.942 58.047 56.048 0.096 0.000 1.247 36 H CB -0.243 29.450 29.762 -0.116 0.000 1.359 36 H HN 0.127 nan 8.280 nan 0.000 0.488 37 L N -0.399 120.845 121.223 0.036 0.000 2.012 37 L HA -0.150 4.197 4.340 0.011 0.000 0.210 37 L C 2.308 179.118 176.870 -0.099 0.000 1.073 37 L CA 1.280 56.091 54.840 -0.048 0.000 0.748 37 L CB -0.952 41.056 42.059 -0.086 0.000 0.891 37 L HN 0.337 nan 8.230 nan 0.000 0.431 38 L N -0.777 120.383 121.223 -0.105 0.000 2.191 38 L HA -0.090 4.257 4.340 0.011 0.000 0.212 38 L C 2.546 179.290 176.870 -0.210 0.000 1.103 38 L CA 1.675 56.431 54.840 -0.139 0.000 0.769 38 L CB -1.480 40.511 42.059 -0.114 0.000 0.908 38 L HN 0.236 nan 8.230 nan 0.000 0.438 39 A N -1.430 121.265 122.820 -0.209 0.000 2.015 39 A HA -0.154 4.173 4.320 0.011 0.000 0.219 39 A C 1.009 178.192 177.584 -0.667 0.000 1.163 39 A CA 1.202 53.013 52.037 -0.378 0.000 0.646 39 A CB -0.717 18.104 19.000 -0.298 0.000 0.806 39 A HN 0.558 nan 8.150 nan 0.000 0.448 40 H N -2.369 116.476 119.070 -0.375 0.000 2.528 40 H HA 0.422 4.985 4.556 0.012 0.000 0.256 40 H C -0.361 174.887 175.328 -0.133 0.000 1.204 40 H CA -0.135 55.743 56.048 -0.284 0.000 0.955 40 H CB -0.148 29.441 29.762 -0.288 0.000 1.817 40 H HN 0.691 nan 8.280 nan 0.000 0.579 41 H N -2.487 116.463 119.070 -0.201 0.000 3.270 41 H HA -0.144 4.418 4.556 0.011 0.000 0.215 41 H C -0.107 175.125 175.328 -0.160 0.000 1.133 41 H CA 0.896 56.798 56.048 -0.242 0.000 1.150 41 H CB -1.884 27.682 29.762 -0.326 0.000 1.166 41 H HN 0.332 nan 8.280 nan 0.000 0.315 42 T N 2.031 116.548 114.554 -0.062 0.000 2.848 42 T HA 0.189 4.546 4.350 0.011 0.000 0.283 42 T C 0.462 175.121 174.700 -0.068 0.000 0.919 42 T CA 0.266 62.324 62.100 -0.069 0.000 1.071 42 T CB -0.083 68.728 68.868 -0.095 0.000 0.912 42 T HN 0.417 nan 8.240 nan 0.000 0.570 43 D N 1.423 121.799 120.400 -0.040 0.000 3.179 43 D HA 0.486 5.133 4.640 0.011 0.000 0.267 43 D C 0.610 176.893 176.300 -0.028 0.000 1.348 43 D CA -0.674 53.307 54.000 -0.033 0.000 0.897 43 D CB 0.144 40.940 40.800 -0.007 0.000 1.062 43 D HN 0.583 nan 8.370 nan 0.000 0.494 44 G N -0.360 108.413 108.800 -0.045 0.000 2.358 44 G HA2 0.401 4.368 3.960 0.011 0.000 0.301 44 G HA3 0.401 4.368 3.960 0.011 0.000 0.301 44 G C -1.783 173.086 174.900 -0.052 0.000 1.539 44 G CA -1.073 43.999 45.100 -0.046 0.000 0.893 44 G HN 0.193 nan 8.290 nan 0.000 0.636 45 I N 0.847 121.397 120.570 -0.034 0.000 2.534 45 I HA 0.315 4.492 4.170 0.011 0.000 0.286 45 I C -0.740 175.403 176.117 0.043 0.000 1.094 45 I CA -0.713 60.584 61.300 -0.006 0.000 1.055 45 I CB 2.071 40.057 38.000 -0.022 0.000 1.225 45 I HN 0.476 nan 8.210 nan 0.000 0.435 46 L N 7.858 129.105 121.223 0.041 0.000 2.281 46 L HA 0.533 4.880 4.340 0.011 0.000 0.285 46 L C -0.892 176.076 176.870 0.162 0.000 1.074 46 L CA 0.201 55.076 54.840 0.058 0.000 0.817 46 L CB 0.513 42.561 42.059 -0.018 0.000 1.168 46 L HN 0.431 nan 8.230 nan 0.000 0.434 47 L N 6.167 127.522 121.223 0.220 0.000 2.334 47 L HA 0.604 4.951 4.340 0.011 0.000 0.275 47 L C 1.270 178.331 176.870 0.318 0.000 1.036 47 L CA -0.584 54.471 54.840 0.358 0.000 0.807 47 L CB 1.379 43.801 42.059 0.603 0.000 1.231 47 L HN 0.859 nan 8.230 nan 0.000 0.438 48 A N 1.646 124.606 122.820 0.233 0.000 2.798 48 A HA -0.163 4.164 4.320 0.011 0.000 0.282 48 A C 0.921 178.578 177.584 0.122 0.000 1.464 48 A CA 0.862 52.984 52.037 0.141 0.000 0.844 48 A CB -2.336 16.750 19.000 0.144 0.000 1.006 48 A HN 1.011 nan 8.150 nan 0.000 0.577 49 G N -1.598 107.263 108.800 0.101 0.000 2.514 49 G HA2 0.372 4.339 3.960 0.011 0.000 0.245 49 G HA3 0.372 4.339 3.960 0.011 0.000 0.245 49 G C 1.103 176.044 174.900 0.067 0.000 1.488 49 G CA 0.819 45.966 45.100 0.079 0.000 1.063 49 G HN 0.658 nan 8.290 nan 0.000 0.557 50 T N 0.286 114.893 114.554 0.088 0.000 2.652 50 T HA -0.146 4.211 4.350 0.011 0.000 0.267 50 T C 2.649 177.371 174.700 0.036 0.000 1.039 50 T CA 2.156 64.305 62.100 0.080 0.000 1.153 50 T CB -0.643 68.320 68.868 0.159 0.000 0.863 50 T HN 0.436 nan 8.240 nan 0.000 0.428 51 T N 1.856 116.433 114.554 0.038 0.000 2.881 51 T HA 0.032 4.389 4.350 0.011 0.000 0.270 51 T C 2.213 176.857 174.700 -0.093 0.000 1.068 51 T CA 1.012 63.106 62.100 -0.010 0.000 1.131 51 T CB -0.364 68.525 68.868 0.034 0.000 0.871 51 T HN 0.423 nan 8.240 nan 0.000 0.479 52 A N 0.857 123.630 122.820 -0.078 0.000 2.169 52 A HA 0.130 4.457 4.320 0.011 0.000 0.212 52 A C 0.706 178.234 177.584 -0.094 0.000 1.153 52 A CA 0.404 52.351 52.037 -0.150 0.000 0.756 52 A CB -0.264 18.682 19.000 -0.091 0.000 0.813 52 A HN 0.603 nan 8.150 nan 0.000 0.471 53 E N -0.664 119.516 120.200 -0.034 0.000 2.386 53 E HA -0.178 4.179 4.350 0.011 0.000 0.263 53 E C 0.904 177.514 176.600 0.017 0.000 1.080 53 E CA 0.368 56.772 56.400 0.007 0.000 0.761 53 E CB -2.350 27.394 29.700 0.073 0.000 1.311 53 E HN 0.817 nan 8.360 nan 0.000 0.396 54 S N -0.853 114.848 115.700 0.003 0.000 2.383 54 S HA -0.106 4.371 4.470 0.011 0.000 0.229 54 S C -0.608 173.983 174.600 -0.014 0.000 1.030 54 S CA 1.133 59.334 58.200 0.001 0.000 1.002 54 S CB -0.733 62.480 63.200 0.021 0.000 0.829 54 S HN 0.150 nan 8.310 nan 0.000 0.467 55 P HA -0.164 nan 4.420 nan 0.000 0.218 55 P C 1.833 179.113 177.300 -0.033 0.000 1.152 55 P CA 2.350 65.424 63.100 -0.043 0.000 0.857 55 P CB -0.568 31.085 31.700 -0.078 0.000 0.787 56 T N -5.238 109.302 114.554 -0.023 0.000 3.051 56 T HA 0.095 4.452 4.350 0.011 0.000 0.255 56 T C 0.645 175.340 174.700 -0.008 0.000 1.085 56 T CA 0.030 62.111 62.100 -0.030 0.000 1.109 56 T CB -0.597 68.240 68.868 -0.051 0.000 0.921 56 T HN -0.214 nan 8.240 nan 0.000 0.488 57 L N 4.014 125.247 121.223 0.017 0.000 2.367 57 L HA 0.372 4.719 4.340 0.011 0.000 0.275 57 L C 1.080 177.944 176.870 -0.009 0.000 1.129 57 L CA -0.151 54.700 54.840 0.018 0.000 0.839 57 L CB 0.567 42.627 42.059 0.003 0.000 1.133 57 L HN 0.392 nan 8.230 nan 0.000 0.453 58 T N -1.438 113.119 114.554 0.005 0.000 2.849 58 T HA 0.128 4.485 4.350 0.011 0.000 0.284 58 T C 1.340 176.053 174.700 0.021 0.000 1.004 58 T CA -0.211 61.901 62.100 0.019 0.000 1.021 58 T CB 0.576 69.468 68.868 0.040 0.000 1.013 58 T HN 0.692 nan 8.240 nan 0.000 0.527 59 H N 1.189 120.235 119.070 -0.040 0.000 2.252 59 H HA -0.187 4.375 4.556 0.011 0.000 0.292 59 H C 1.237 176.596 175.328 0.052 0.000 1.082 59 H CA 2.618 58.659 56.048 -0.011 0.000 1.229 59 H CB -0.322 29.454 29.762 0.022 0.000 1.353 59 H HN 0.729 nan 8.280 nan 0.000 0.488 60 D N 0.559 120.873 120.400 -0.144 0.000 2.116 60 D HA -0.161 4.486 4.640 0.011 0.000 0.193 60 D C 2.222 178.460 176.300 -0.103 0.000 0.998 60 D CA 1.300 55.206 54.000 -0.157 0.000 0.836 60 D CB -0.479 40.329 40.800 0.014 0.000 0.951 60 D HN 0.605 nan 8.370 nan 0.000 0.449 61 E N 0.344 120.527 120.200 -0.028 0.000 2.160 61 E HA -0.191 4.166 4.350 0.011 0.000 0.195 61 E C 2.007 178.562 176.600 -0.075 0.000 0.991 61 E CA 0.873 57.288 56.400 0.026 0.000 0.810 61 E CB 0.014 29.747 29.700 0.055 0.000 0.742 61 E HN 0.412 nan 8.360 nan 0.000 0.466 62 E N 0.190 120.269 120.200 -0.202 0.000 2.072 62 E HA -0.114 4.243 4.350 0.011 0.000 0.190 62 E C 2.118 178.231 176.600 -0.812 0.000 0.982 62 E CA 0.516 56.638 56.400 -0.463 0.000 0.803 62 E CB 0.090 29.597 29.700 -0.321 0.000 0.755 62 E HN 0.214 nan 8.360 nan 0.000 0.453 63 L N 0.882 121.824 121.223 -0.469 0.000 2.093 63 L HA -0.171 4.176 4.340 0.011 0.000 0.208 63 L C 2.128 178.923 176.870 -0.125 0.000 1.085 63 L CA 1.123 55.756 54.840 -0.344 0.000 0.755 63 L CB -0.263 41.686 42.059 -0.183 0.000 0.904 63 L HN 0.113 nan 8.230 nan 0.000 0.435 64 E N -0.206 119.961 120.200 -0.056 0.000 2.153 64 E HA -0.228 4.128 4.350 0.011 0.000 0.194 64 E C 2.055 178.731 176.600 0.127 0.000 0.988 64 E CA 0.862 57.286 56.400 0.040 0.000 0.811 64 E CB -0.010 29.723 29.700 0.055 0.000 0.746 64 E HN 0.249 nan 8.360 nan 0.000 0.466 65 L N -0.365 120.884 121.223 0.044 0.000 2.095 65 L HA -0.074 4.272 4.340 0.011 0.000 0.204 65 L C 1.901 178.868 176.870 0.162 0.000 1.080 65 L CA 1.445 56.342 54.840 0.094 0.000 0.759 65 L CB -0.661 41.350 42.059 -0.080 0.000 0.914 65 L HN 0.096 nan 8.230 nan 0.000 0.439 66 F N -0.160 119.877 119.950 0.146 0.000 2.216 66 F HA -0.119 4.415 4.527 0.011 0.000 0.300 66 F C 2.441 178.379 175.800 0.230 0.000 1.085 66 F CA 0.653 58.775 58.000 0.204 0.000 1.326 66 F CB -1.592 37.468 39.000 0.100 0.000 1.027 66 F HN 0.075 nan 8.300 nan 0.000 0.497 67 A N 0.352 123.440 122.820 0.447 0.000 1.841 67 A HA -0.002 4.325 4.320 0.011 0.000 0.214 67 A C 2.433 180.143 177.584 0.209 0.000 1.195 67 A CA 1.793 54.054 52.037 0.373 0.000 0.611 67 A CB -1.388 17.802 19.000 0.316 0.000 0.835 67 A HN 0.262 nan 8.150 nan 0.000 0.443 68 A N -1.009 121.923 122.820 0.188 0.000 2.186 68 A HA 0.099 4.426 4.320 0.011 0.000 0.219 68 A C 1.938 179.604 177.584 0.136 0.000 1.159 68 A CA 1.885 54.019 52.037 0.162 0.000 0.680 68 A CB -0.480 18.682 19.000 0.269 0.000 0.787 68 A HN 0.422 nan 8.150 nan 0.000 0.467 69 V N -1.598 118.402 119.914 0.145 0.000 2.806 69 V HA -0.113 4.014 4.120 0.011 0.000 0.239 69 V C 2.226 178.338 176.094 0.030 0.000 1.113 69 V CA 1.070 63.412 62.300 0.071 0.000 1.137 69 V CB -0.718 31.165 31.823 0.099 0.000 0.865 69 V HN 0.529 nan 8.190 nan 0.000 0.482 70 Q N 0.335 120.165 119.800 0.049 0.000 2.297 70 Q HA -0.238 4.108 4.340 0.011 0.000 0.208 70 Q C 2.135 178.124 176.000 -0.018 0.000 0.981 70 Q CA 1.487 57.275 55.803 -0.026 0.000 0.876 70 Q CB -0.089 28.623 28.738 -0.044 0.000 0.921 70 Q HN 0.539 nan 8.270 nan 0.000 0.446 71 K N 0.281 120.691 120.400 0.017 0.000 1.975 71 K HA -0.106 4.220 4.320 0.011 0.000 0.210 71 K C 1.969 178.565 176.600 -0.007 0.000 1.041 71 K CA 1.220 57.511 56.287 0.006 0.000 0.942 71 K CB 0.006 32.522 32.500 0.027 0.000 0.729 71 K HN 0.005 nan 8.250 nan 0.000 0.439 72 V N 1.308 121.221 119.914 -0.001 0.000 2.469 72 V HA -0.141 3.986 4.120 0.011 0.000 0.251 72 V C 1.142 177.212 176.094 -0.040 0.000 1.064 72 V CA 1.047 63.337 62.300 -0.017 0.000 1.066 72 V CB -0.055 31.757 31.823 -0.018 0.000 0.667 72 V HN 0.096 nan 8.190 nan 0.000 0.461 73 V N 2.050 121.935 119.914 -0.049 0.000 2.267 73 V HA 0.172 4.299 4.120 0.011 0.000 0.254 73 V C 1.379 177.437 176.094 -0.060 0.000 1.144 73 V CA 0.012 62.274 62.300 -0.064 0.000 0.992 73 V CB 0.226 32.003 31.823 -0.078 0.000 1.199 73 V HN 0.448 nan 8.190 nan 0.000 0.493 74 N N 3.613 122.281 118.700 -0.053 0.000 2.348 74 N HA -0.090 4.656 4.740 0.011 0.000 0.185 74 N C 1.468 176.942 175.510 -0.059 0.000 1.019 74 N CA 1.849 54.869 53.050 -0.050 0.000 0.880 74 N CB 0.239 38.701 38.487 -0.042 0.000 0.965 74 N HN 0.801 nan 8.380 nan 0.000 0.437 75 G N -1.629 107.133 108.800 -0.064 0.000 3.288 75 G HA2 -0.125 3.842 3.960 0.011 0.000 0.219 75 G HA3 -0.125 3.842 3.960 0.011 0.000 0.219 75 G C 1.030 175.894 174.900 -0.061 0.000 0.944 75 G CA 0.182 45.241 45.100 -0.067 0.000 0.854 75 G HN 0.195 nan 8.290 nan 0.000 0.632 76 R N 0.290 120.754 120.500 -0.060 0.000 2.133 76 R HA 0.058 4.405 4.340 0.011 0.000 0.245 76 R C 1.464 177.727 176.300 -0.061 0.000 1.137 76 R CA 2.287 58.351 56.100 -0.060 0.000 0.947 76 R CB -0.456 29.805 30.300 -0.065 0.000 0.865 76 R HN 0.909 nan 8.270 nan 0.000 0.437 77 V N -3.403 116.472 119.914 -0.065 0.000 2.914 77 V HA 0.578 4.705 4.120 0.011 0.000 0.314 77 V C -2.616 173.443 176.094 -0.059 0.000 1.084 77 V CA -3.231 59.032 62.300 -0.060 0.000 0.963 77 V CB 2.143 33.928 31.823 -0.064 0.000 1.025 77 V HN -0.128 nan 8.190 nan 0.000 0.432 78 P HA 0.448 nan 4.420 nan 0.000 0.270 78 P C -1.029 176.251 177.300 -0.033 0.000 1.223 78 P CA -0.128 62.947 63.100 -0.043 0.000 0.785 78 P CB 0.409 32.089 31.700 -0.034 0.000 0.923 79 L N 2.118 123.334 121.223 -0.011 0.000 2.410 79 L HA 0.515 4.862 4.340 0.011 0.000 0.270 79 L C -0.295 176.686 176.870 0.185 0.000 0.983 79 L CA -0.833 54.045 54.840 0.063 0.000 0.822 79 L CB 1.787 43.844 42.059 -0.003 0.000 1.285 79 L HN 0.199 nan 8.230 nan 0.000 0.409 80 I N 2.136 122.782 120.570 0.127 0.000 2.437 80 I HA 0.531 4.708 4.170 0.011 0.000 0.298 80 I C 0.277 176.346 176.117 -0.080 0.000 0.984 80 I CA -0.422 60.896 61.300 0.031 0.000 1.214 80 I CB 2.001 39.964 38.000 -0.061 0.000 1.365 80 I HN 0.627 nan 8.210 nan 0.000 0.469 81 A N 4.404 126.999 122.820 -0.375 0.000 2.287 81 A HA 0.654 4.981 4.320 0.011 0.000 0.317 81 A C 0.392 177.818 177.584 -0.263 0.000 1.220 81 A CA -0.569 51.017 52.037 -0.752 0.000 0.835 81 A CB 0.870 18.748 19.000 -1.869 0.000 1.180 81 A HN 0.886 nan 8.150 nan 0.000 0.500 82 G N 1.036 109.833 108.800 -0.005 0.000 2.298 82 G HA2 0.414 4.380 3.960 0.011 0.000 0.263 82 G HA3 0.414 4.380 3.960 0.011 0.000 0.263 82 G C 0.629 175.707 174.900 0.296 0.000 1.229 82 G CA 0.615 45.803 45.100 0.146 0.000 0.976 82 G HN 1.808 nan 8.290 nan 0.000 0.459 83 V N 0.720 120.795 119.914 0.269 0.000 3.426 83 V HA 0.488 4.615 4.120 0.011 0.000 0.279 83 V C 0.996 177.310 176.094 0.367 0.000 1.544 83 V CA 0.699 63.280 62.300 0.468 0.000 1.017 83 V CB -0.155 31.787 31.823 0.198 0.000 0.821 83 V HN 0.746 nan 8.190 nan 0.000 0.432 84 G N 0.430 109.391 108.800 0.270 0.000 2.390 84 G HA2 0.507 4.474 3.960 0.011 0.000 0.270 84 G HA3 0.507 4.474 3.960 0.011 0.000 0.270 84 G C -0.432 174.616 174.900 0.246 0.000 1.211 84 G CA 0.685 45.943 45.100 0.264 0.000 0.842 84 G HN 0.366 nan 8.290 nan 0.000 0.519 85 T N -0.453 114.219 114.554 0.197 0.000 2.724 85 T HA 0.321 4.678 4.350 0.011 0.000 0.274 85 T C 1.164 175.821 174.700 -0.072 0.000 0.984 85 T CA -0.488 61.691 62.100 0.131 0.000 1.024 85 T CB 1.163 70.073 68.868 0.070 0.000 1.320 85 T HN 0.556 nan 8.240 nan 0.000 0.555 86 N N 0.603 119.083 118.700 -0.368 0.000 2.336 86 N HA 0.110 4.857 4.740 0.011 0.000 0.189 86 N C -0.460 174.876 175.510 -0.291 0.000 1.113 86 N CA -0.014 52.701 53.050 -0.558 0.000 0.858 86 N CB -0.003 37.903 38.487 -0.968 0.000 0.970 86 N HN 0.487 nan 8.380 nan 0.000 0.471 87 D N -0.435 119.895 120.400 -0.117 0.000 2.381 87 D HA 0.297 4.944 4.640 0.011 0.000 0.235 87 D C 0.561 176.904 176.300 0.072 0.000 1.068 87 D CA -0.442 53.537 54.000 -0.034 0.000 0.832 87 D CB 1.482 42.269 40.800 -0.022 0.000 1.101 87 D HN -0.053 nan 8.370 nan 0.000 0.515 88 T N 2.592 117.220 114.554 0.123 0.000 2.684 88 T HA -0.219 4.138 4.350 0.011 0.000 0.267 88 T C 1.776 176.492 174.700 0.028 0.000 1.036 88 T CA 1.186 63.365 62.100 0.132 0.000 1.148 88 T CB -0.150 68.801 68.868 0.137 0.000 0.863 88 T HN 0.308 nan 8.240 nan 0.000 0.436 89 R N 1.993 122.508 120.500 0.025 0.000 2.097 89 R HA -0.138 4.209 4.340 0.011 0.000 0.236 89 R C 1.851 178.169 176.300 0.030 0.000 1.135 89 R CA 2.080 58.191 56.100 0.018 0.000 0.934 89 R CB -1.184 29.124 30.300 0.013 0.000 0.846 89 R HN 0.313 nan 8.270 nan 0.000 0.431 90 D N -0.338 120.081 120.400 0.031 0.000 2.182 90 D HA -0.115 4.532 4.640 0.011 0.000 0.201 90 D C 1.887 178.240 176.300 0.089 0.000 0.986 90 D CA 1.573 55.597 54.000 0.041 0.000 0.847 90 D CB -0.283 40.524 40.800 0.011 0.000 0.942 90 D HN 0.234 nan 8.370 nan 0.000 0.467 91 S N 0.110 115.860 115.700 0.085 0.000 2.368 91 S HA -0.025 4.452 4.470 0.011 0.000 0.224 91 S C 2.158 176.816 174.600 0.097 0.000 1.029 91 S CA 0.245 58.513 58.200 0.114 0.000 0.988 91 S CB -0.009 63.226 63.200 0.057 0.000 0.838 91 S HN 0.256 nan 8.310 nan 0.000 0.462 92 I N 1.655 122.247 120.570 0.037 0.000 2.163 92 I HA -0.187 3.990 4.170 0.011 0.000 0.243 92 I C 2.527 178.680 176.117 0.059 0.000 1.085 92 I CA 1.162 62.476 61.300 0.023 0.000 1.347 92 I CB -0.349 37.652 38.000 0.002 0.000 1.044 92 I HN 0.221 nan 8.210 nan 0.000 0.408 93 E N 0.356 120.606 120.200 0.083 0.000 2.077 93 E HA -0.233 4.124 4.350 0.011 0.000 0.193 93 E C 2.010 178.707 176.600 0.161 0.000 0.989 93 E CA 1.371 57.831 56.400 0.100 0.000 0.800 93 E CB -0.505 29.247 29.700 0.088 0.000 0.746 93 E HN 0.414 nan 8.360 nan 0.000 0.452 94 F N 0.863 120.835 119.950 0.037 0.000 2.206 94 F HA -0.094 4.440 4.527 0.012 0.000 0.298 94 F C 2.304 178.139 175.800 0.058 0.000 1.090 94 F CA 0.593 58.635 58.000 0.071 0.000 1.323 94 F CB -0.220 38.831 39.000 0.085 0.000 1.028 94 F HN -0.151 nan 8.300 nan 0.000 0.492 95 V N 0.929 120.873 119.914 0.049 0.000 2.427 95 V HA -0.252 3.875 4.120 0.011 0.000 0.248 95 V C 2.393 178.446 176.094 -0.068 0.000 1.051 95 V CA 1.902 64.169 62.300 -0.056 0.000 1.048 95 V CB -0.392 31.434 31.823 0.005 0.000 0.666 95 V HN 0.250 nan 8.190 nan 0.000 0.456 96 K N -0.332 120.061 120.400 -0.011 0.000 2.032 96 K HA -0.212 4.115 4.320 0.011 0.000 0.209 96 K C 2.062 178.663 176.600 0.003 0.000 1.048 96 K CA 1.947 58.239 56.287 0.008 0.000 0.927 96 K CB -0.346 32.174 32.500 0.033 0.000 0.712 96 K HN 0.599 nan 8.250 nan 0.000 0.441 97 E N 0.569 120.760 120.200 -0.016 0.000 2.077 97 E HA -0.127 4.230 4.350 0.011 0.000 0.193 97 E C 1.839 178.430 176.600 -0.016 0.000 0.989 97 E CA 1.115 57.522 56.400 0.011 0.000 0.800 97 E CB 0.093 29.816 29.700 0.038 0.000 0.746 97 E HN 0.042 nan 8.360 nan 0.000 0.452 98 V N 0.420 120.214 119.914 -0.200 0.000 3.573 98 V HA 0.002 4.129 4.120 0.011 0.000 0.270 98 V C 1.769 177.869 176.094 0.010 0.000 1.221 98 V CA 1.026 63.206 62.300 -0.201 0.000 1.163 98 V CB 0.062 31.510 31.823 -0.624 0.000 0.847 98 V HN 0.214 nan 8.190 nan 0.000 0.468 99 A N 0.197 123.028 122.820 0.019 0.000 1.956 99 A HA -0.009 4.318 4.320 0.011 0.000 0.212 99 A C 2.115 179.757 177.584 0.097 0.000 1.188 99 A CA 0.752 52.828 52.037 0.065 0.000 0.675 99 A CB -0.146 18.873 19.000 0.032 0.000 0.845 99 A HN 0.504 nan 8.150 nan 0.000 0.455 100 E N -0.873 119.384 120.200 0.096 0.000 2.058 100 E HA -0.213 4.144 4.350 0.011 0.000 0.194 100 E C 1.673 178.350 176.600 0.129 0.000 0.997 100 E CA 1.408 57.866 56.400 0.096 0.000 0.801 100 E CB -0.329 29.428 29.700 0.095 0.000 0.746 100 E HN 0.624 nan 8.360 nan 0.000 0.450 101 F N 1.145 121.125 119.950 0.049 0.000 2.250 101 F HA -0.104 4.431 4.527 0.012 0.000 0.301 101 F C 1.342 177.174 175.800 0.053 0.000 1.077 101 F CA 1.500 59.548 58.000 0.079 0.000 1.348 101 F CB -0.310 38.779 39.000 0.147 0.000 1.040 101 F HN 0.086 nan 8.300 nan 0.000 0.509 102 G N -0.593 108.353 108.800 0.245 0.000 2.801 102 G HA2 0.095 4.061 3.960 0.011 0.000 0.244 102 G HA3 0.095 4.061 3.960 0.011 0.000 0.244 102 G C 0.807 175.741 174.900 0.057 0.000 1.385 102 G CA -0.203 44.965 45.100 0.113 0.000 0.894 102 G HN 1.502 nan 8.290 nan 0.000 0.562 103 G N -2.540 106.211 108.800 -0.082 0.000 2.162 103 G HA2 -0.030 3.936 3.960 0.011 0.000 0.260 103 G HA3 -0.030 3.936 3.960 0.011 0.000 0.260 103 G C 0.243 174.865 174.900 -0.463 0.000 0.976 103 G CA 1.177 46.120 45.100 -0.263 0.000 0.655 103 G HN 1.567 nan 8.290 nan 0.000 0.533 104 F N 0.038 119.965 119.950 -0.038 0.000 2.467 104 F HA 0.706 5.239 4.527 0.012 0.000 0.336 104 F C 1.114 176.872 175.800 -0.071 0.000 1.123 104 F CA -0.375 57.568 58.000 -0.096 0.000 0.964 104 F CB 1.801 40.689 39.000 -0.187 0.000 1.136 104 F HN 0.062 nan 8.300 nan 0.000 0.447 105 A N 2.643 125.529 122.820 0.111 0.000 2.067 105 A HA 0.585 4.911 4.320 0.011 0.000 0.217 105 A C 0.858 178.471 177.584 0.050 0.000 1.156 105 A CA 1.238 53.306 52.037 0.051 0.000 0.683 105 A CB -0.192 18.818 19.000 0.017 0.000 0.808 105 A HN 0.879 nan 8.150 nan 0.000 0.455 106 A N -2.826 120.024 122.820 0.050 0.000 2.540 106 A HA 0.611 4.938 4.320 0.011 0.000 0.291 106 A C -0.151 177.405 177.584 -0.046 0.000 1.083 106 A CA -0.062 51.980 52.037 0.008 0.000 0.650 106 A CB -0.126 18.873 19.000 -0.003 0.000 1.292 106 A HN 1.191 nan 8.150 nan 0.000 0.435 107 G N -0.866 107.897 108.800 -0.062 0.000 2.453 107 G HA2 0.652 4.619 3.960 0.011 0.000 0.323 107 G HA3 0.652 4.619 3.960 0.011 0.000 0.323 107 G C -1.543 173.335 174.900 -0.036 0.000 1.198 107 G CA -0.541 44.500 45.100 -0.098 0.000 0.959 107 G HN 1.114 nan 8.290 nan 0.000 0.482 108 L N 1.266 122.481 121.223 -0.013 0.000 2.295 108 L HA 0.785 5.132 4.340 0.011 0.000 0.285 108 L C 0.227 177.190 176.870 0.155 0.000 1.035 108 L CA -0.572 54.296 54.840 0.047 0.000 0.806 108 L CB 1.589 43.649 42.059 0.002 0.000 1.214 108 L HN 0.656 nan 8.230 nan 0.000 0.426 109 A N 6.254 129.214 122.820 0.233 0.000 2.323 109 A HA 0.486 4.813 4.320 0.011 0.000 0.305 109 A C -0.461 177.429 177.584 0.510 0.000 1.275 109 A CA -0.502 51.762 52.037 0.378 0.000 0.804 109 A CB 0.310 19.586 19.000 0.459 0.000 1.152 109 A HN 0.786 nan 8.150 nan 0.000 0.487 110 I N 3.229 124.082 120.570 0.471 0.000 2.754 110 I HA 0.250 4.427 4.170 0.011 0.000 0.285 110 I C 0.655 177.020 176.117 0.412 0.000 1.166 110 I CA -0.120 61.443 61.300 0.439 0.000 1.417 110 I CB 1.247 39.478 38.000 0.385 0.000 1.382 110 I HN 0.585 nan 8.210 nan 0.000 0.588 111 V N 6.548 126.681 119.914 0.364 0.000 2.572 111 V HA 0.368 4.495 4.120 0.011 0.000 0.291 111 V C -2.309 173.776 176.094 -0.015 0.000 1.039 111 V CA -1.537 60.891 62.300 0.212 0.000 1.055 111 V CB 0.257 32.247 31.823 0.277 0.000 0.969 111 V HN 0.651 nan 8.190 nan 0.000 0.482 112 P HA 0.087 nan 4.420 nan 0.000 0.261 112 P C -1.119 176.045 177.300 -0.227 0.000 1.165 112 P CA 0.724 63.570 63.100 -0.423 0.000 0.759 112 P CB -0.191 31.165 31.700 -0.573 0.000 0.772 113 Y N 2.245 122.528 120.300 -0.028 0.000 2.432 113 Y HA 0.443 5.001 4.550 0.012 0.000 0.322 113 Y C 1.436 177.404 175.900 0.114 0.000 1.246 113 Y CA -1.077 57.038 58.100 0.025 0.000 1.268 113 Y CB 0.051 38.531 38.460 0.032 0.000 1.276 113 Y HN 0.502 nan 8.280 nan 0.000 0.499 114 Y N 1.197 121.561 120.300 0.107 0.000 2.749 114 Y HA -0.431 4.125 4.550 0.011 0.000 0.482 114 Y C 1.094 176.979 175.900 -0.025 0.000 1.210 114 Y CA 2.202 60.330 58.100 0.047 0.000 2.729 114 Y CB -1.819 36.688 38.460 0.080 0.000 0.974 114 Y HN 0.816 nan 8.280 nan 0.000 0.548 115 N N 1.767 120.319 118.700 -0.247 0.000 2.412 115 N HA 0.060 4.807 4.740 0.011 0.000 0.184 115 N C -0.248 175.140 175.510 -0.204 0.000 1.101 115 N CA 0.934 53.777 53.050 -0.346 0.000 0.881 115 N CB -0.265 38.023 38.487 -0.332 0.000 0.969 115 N HN 0.575 nan 8.380 nan 0.000 0.459 116 K N 0.508 120.827 120.400 -0.134 0.000 4.405 116 K HA -0.122 4.205 4.320 0.011 0.000 0.287 116 K C -2.264 174.279 176.600 -0.094 0.000 0.905 116 K CA 0.241 56.475 56.287 -0.088 0.000 0.867 116 K CB -1.424 31.038 32.500 -0.063 0.000 1.652 116 K HN 0.389 nan 8.250 nan 0.000 0.435 117 P HA 0.040 nan 4.420 nan 0.000 0.272 117 P C 0.084 177.356 177.300 -0.047 0.000 1.223 117 P CA -0.366 62.675 63.100 -0.098 0.000 0.784 117 P CB 0.734 32.347 31.700 -0.146 0.000 0.923 118 S N 1.044 116.726 115.700 -0.030 0.000 2.624 118 S HA 0.078 4.555 4.470 0.011 0.000 0.263 118 S C 1.243 175.859 174.600 0.027 0.000 1.287 118 S CA -0.622 57.576 58.200 -0.004 0.000 0.990 118 S CB 0.371 63.568 63.200 -0.004 0.000 0.950 118 S HN 0.350 nan 8.310 nan 0.000 0.561 119 Q N 0.511 120.335 119.800 0.040 0.000 2.152 119 Q HA -0.180 4.166 4.340 0.011 0.000 0.206 119 Q C 1.962 178.031 176.000 0.115 0.000 0.985 119 Q CA 1.909 57.759 55.803 0.079 0.000 0.863 119 Q CB -0.581 28.191 28.738 0.056 0.000 0.904 119 Q HN 0.884 nan 8.270 nan 0.000 0.422 120 E N -0.084 120.162 120.200 0.076 0.000 2.028 120 E HA -0.090 4.267 4.350 0.011 0.000 0.191 120 E C 2.003 178.685 176.600 0.137 0.000 0.988 120 E CA 1.504 57.963 56.400 0.097 0.000 0.799 120 E CB -0.843 28.881 29.700 0.041 0.000 0.755 120 E HN 0.343 nan 8.360 nan 0.000 0.447 121 G N 0.649 109.491 108.800 0.070 0.000 2.513 121 G HA2 -0.329 3.638 3.960 0.011 0.000 0.219 121 G HA3 -0.329 3.638 3.960 0.011 0.000 0.219 121 G C 1.709 176.637 174.900 0.047 0.000 1.160 121 G CA 1.482 46.605 45.100 0.038 0.000 0.767 121 G HN 0.291 nan 8.290 nan 0.000 0.571 122 M N -1.121 118.514 119.600 0.057 0.000 2.117 122 M HA -0.005 4.482 4.480 0.011 0.000 0.262 122 M C 2.335 178.770 176.300 0.225 0.000 1.065 122 M CA 1.316 56.656 55.300 0.066 0.000 1.114 122 M CB -0.386 32.310 32.600 0.160 0.000 1.361 122 M HN 0.355 nan 8.290 nan 0.000 0.408 123 Y N 1.417 121.821 120.300 0.172 0.000 2.049 123 Y HA -0.328 4.229 4.550 0.011 0.000 0.277 123 Y C 2.435 178.422 175.900 0.145 0.000 1.143 123 Y CA 2.040 60.253 58.100 0.188 0.000 1.115 123 Y CB -0.402 38.132 38.460 0.123 0.000 0.975 123 Y HN 0.204 nan 8.280 nan 0.000 0.487 124 Q N -1.438 118.516 119.800 0.257 0.000 2.297 124 Q HA -0.278 4.068 4.340 0.011 0.000 0.208 124 Q C 1.953 177.963 176.000 0.018 0.000 0.981 124 Q CA 1.618 57.500 55.803 0.132 0.000 0.876 124 Q CB -0.304 28.524 28.738 0.150 0.000 0.921 124 Q HN 0.677 nan 8.270 nan 0.000 0.446 125 H N -0.393 118.605 119.070 -0.121 0.000 2.307 125 H HA -0.102 4.461 4.556 0.012 0.000 0.303 125 H C 1.400 176.579 175.328 -0.249 0.000 1.073 125 H CA 1.622 57.526 56.048 -0.241 0.000 1.338 125 H CB -0.113 29.398 29.762 -0.418 0.000 1.389 125 H HN 0.108 nan 8.280 nan 0.000 0.503 126 F N 1.087 120.958 119.950 -0.133 0.000 2.186 126 F HA -0.013 4.520 4.527 0.010 0.000 0.299 126 F C 2.628 178.236 175.800 -0.319 0.000 1.090 126 F CA 1.148 59.010 58.000 -0.229 0.000 1.307 126 F CB -0.419 38.511 39.000 -0.116 0.000 1.019 126 F HN 0.147 nan 8.300 nan 0.000 0.489 127 K N 0.436 120.724 120.400 -0.188 0.000 2.063 127 K HA -0.204 4.122 4.320 0.011 0.000 0.208 127 K C 2.270 178.787 176.600 -0.139 0.000 1.048 127 K CA 1.257 57.399 56.287 -0.243 0.000 0.928 127 K CB -0.379 31.962 32.500 -0.266 0.000 0.713 127 K HN 0.230 nan 8.250 nan 0.000 0.442 128 A N 1.699 124.445 122.820 -0.123 0.000 1.851 128 A HA -0.197 4.130 4.320 0.011 0.000 0.216 128 A C 2.118 179.636 177.584 -0.110 0.000 1.195 128 A CA 1.921 53.900 52.037 -0.096 0.000 0.622 128 A CB -0.797 18.137 19.000 -0.110 0.000 0.831 128 A HN 0.342 nan 8.150 nan 0.000 0.444 129 I N -0.051 120.412 120.570 -0.178 0.000 2.248 129 I HA -0.303 3.874 4.170 0.011 0.000 0.248 129 I C 2.761 178.832 176.117 -0.077 0.000 1.107 129 I CA 1.263 62.490 61.300 -0.122 0.000 1.373 129 I CB -0.421 37.496 38.000 -0.137 0.000 1.055 129 I HN 0.346 nan 8.210 nan 0.000 0.418 130 A N -0.194 122.545 122.820 -0.135 0.000 2.119 130 A HA -0.157 4.170 4.320 0.011 0.000 0.217 130 A C 1.775 179.329 177.584 -0.049 0.000 1.153 130 A CA 1.505 53.422 52.037 -0.200 0.000 0.692 130 A CB -0.343 18.275 19.000 -0.637 0.000 0.799 130 A HN 0.317 nan 8.150 nan 0.000 0.458 131 D N -0.868 119.529 120.400 -0.005 0.000 2.346 131 D HA 0.236 4.883 4.640 0.011 0.000 0.206 131 D C 1.774 178.106 176.300 0.052 0.000 1.001 131 D CA 0.937 54.987 54.000 0.085 0.000 0.871 131 D CB 0.210 41.056 40.800 0.078 0.000 0.943 131 D HN 0.383 nan 8.370 nan 0.000 0.518 132 A N -0.605 122.228 122.820 0.022 0.000 2.218 132 A HA 0.255 4.582 4.320 0.011 0.000 0.209 132 A C 1.133 178.733 177.584 0.026 0.000 1.168 132 A CA 0.235 52.284 52.037 0.020 0.000 0.804 132 A CB 0.409 19.414 19.000 0.008 0.000 0.834 132 A HN 0.086 nan 8.150 nan 0.000 0.482 133 S N -2.136 113.582 115.700 0.030 0.000 2.671 133 S HA 0.420 4.897 4.470 0.011 0.000 0.277 133 S C -0.560 174.064 174.600 0.039 0.000 1.165 133 S CA -0.426 57.791 58.200 0.028 0.000 0.822 133 S CB 1.285 64.492 63.200 0.012 0.000 1.150 133 S HN 0.096 nan 8.310 nan 0.000 0.479 134 D N 0.599 121.021 120.400 0.036 0.000 2.289 134 D HA 0.131 4.778 4.640 0.011 0.000 0.207 134 D C 0.350 176.676 176.300 0.043 0.000 0.966 134 D CA 0.446 54.470 54.000 0.041 0.000 0.868 134 D CB -0.030 40.792 40.800 0.038 0.000 0.943 134 D HN 0.274 nan 8.370 nan 0.000 0.514 135 L N 2.198 123.440 121.223 0.032 0.000 2.385 135 L HA 0.262 4.609 4.340 0.011 0.000 0.281 135 L C -2.342 174.544 176.870 0.027 0.000 1.106 135 L CA -1.564 53.292 54.840 0.027 0.000 0.856 135 L CB 0.508 42.567 42.059 -0.000 0.000 1.186 135 L HN -0.240 nan 8.230 nan 0.000 0.453 136 P HA 0.041 nan 4.420 nan 0.000 0.267 136 P C -0.757 176.556 177.300 0.021 0.000 1.201 136 P CA 0.149 63.277 63.100 0.048 0.000 0.775 136 P CB 0.398 32.138 31.700 0.066 0.000 0.854 137 I N 3.161 123.739 120.570 0.014 0.000 2.377 137 I HA 0.359 4.536 4.170 0.011 0.000 0.293 137 I C 0.403 176.508 176.117 -0.020 0.000 0.987 137 I CA -0.467 60.830 61.300 -0.005 0.000 1.185 137 I CB 0.994 38.983 38.000 -0.018 0.000 1.341 137 I HN 0.237 nan 8.210 nan 0.000 0.455 138 I N 6.368 126.923 120.570 -0.026 0.000 2.441 138 I HA 0.417 4.594 4.170 0.011 0.000 0.295 138 I C 0.041 176.138 176.117 -0.033 0.000 0.994 138 I CA -0.685 60.584 61.300 -0.053 0.000 1.144 138 I CB 2.059 40.022 38.000 -0.062 0.000 1.314 138 I HN 0.303 nan 8.210 nan 0.000 0.445 139 I N 5.402 125.928 120.570 -0.072 0.000 2.472 139 I HA 0.108 4.285 4.170 0.011 0.000 0.290 139 I C -0.861 175.339 176.117 0.138 0.000 1.016 139 I CA -0.446 60.794 61.300 -0.100 0.000 1.348 139 I CB 0.755 38.557 38.000 -0.331 0.000 1.417 139 I HN 0.454 nan 8.210 nan 0.000 0.521 140 Y N 6.351 126.689 120.300 0.063 0.000 2.575 140 Y HA 0.354 4.911 4.550 0.011 0.000 0.326 140 Y C -0.505 175.485 175.900 0.149 0.000 0.979 140 Y CA -1.703 56.463 58.100 0.110 0.000 1.286 140 Y CB 0.493 39.031 38.460 0.130 0.000 1.093 140 Y HN 0.492 nan 8.280 nan 0.000 0.501 141 N N 6.632 125.414 118.700 0.137 0.000 2.589 141 N HA 0.263 5.010 4.740 0.011 0.000 0.232 141 N C -1.413 174.043 175.510 -0.090 0.000 1.015 141 N CA -0.077 52.987 53.050 0.023 0.000 0.931 141 N CB 0.153 38.699 38.487 0.098 0.000 1.150 141 N HN 0.726 nan 8.380 nan 0.000 0.512 142 I N 5.184 125.602 120.570 -0.254 0.000 2.641 142 I HA 0.366 4.542 4.170 0.011 0.000 0.275 142 I C -1.889 174.154 176.117 -0.123 0.000 1.129 142 I CA -2.308 58.860 61.300 -0.221 0.000 1.094 142 I CB 1.705 39.457 38.000 -0.412 0.000 1.232 142 I HN 0.337 nan 8.210 nan 0.000 0.503 143 P HA -0.098 nan 4.420 nan 0.000 0.220 143 P C 1.446 178.733 177.300 -0.022 0.000 1.144 143 P CA 1.122 64.210 63.100 -0.021 0.000 0.800 143 P CB 0.148 31.845 31.700 -0.006 0.000 0.772 144 G N -0.900 107.881 108.800 -0.032 0.000 2.534 144 G HA2 -0.158 3.808 3.960 0.011 0.000 0.217 144 G HA3 -0.158 3.808 3.960 0.011 0.000 0.217 144 G C 1.584 176.469 174.900 -0.024 0.000 1.128 144 G CA 0.224 45.309 45.100 -0.025 0.000 0.784 144 G HN 0.280 nan 8.290 nan 0.000 0.542 145 R N -1.417 119.061 120.500 -0.037 0.000 2.469 145 R HA 0.282 4.629 4.340 0.011 0.000 0.250 145 R C 1.317 177.613 176.300 -0.006 0.000 0.909 145 R CA -0.027 56.053 56.100 -0.034 0.000 1.050 145 R CB 0.844 31.112 30.300 -0.054 0.000 1.256 145 R HN 0.235 nan 8.270 nan 0.000 0.550 146 V N -0.053 119.864 119.914 0.006 0.000 3.635 146 V HA -0.023 4.104 4.120 0.011 0.000 0.266 146 V C 1.318 177.444 176.094 0.053 0.000 1.316 146 V CA 0.648 62.986 62.300 0.063 0.000 1.060 146 V CB 1.052 32.903 31.823 0.047 0.000 0.820 146 V HN 0.099 nan 8.190 nan 0.000 0.447 147 V N -1.341 118.588 119.914 0.026 0.000 0.582 147 V HA -0.317 3.810 4.120 0.011 0.000 0.092 147 V C 1.111 177.211 176.094 0.011 0.000 1.874 147 V CA 1.515 63.826 62.300 0.018 0.000 3.418 147 V CB -1.811 30.027 31.823 0.025 0.000 0.707 147 V HN 0.521 nan 8.190 nan 0.000 0.732 148 V N 0.343 120.264 119.914 0.012 0.000 3.096 148 V HA 0.535 4.662 4.120 0.011 0.000 0.306 148 V C 0.135 176.241 176.094 0.019 0.000 1.088 148 V CA -0.100 62.206 62.300 0.010 0.000 1.129 148 V CB 1.027 32.850 31.823 0.001 0.000 1.014 148 V HN 0.630 nan 8.190 nan 0.000 0.486 149 E N 1.966 122.181 120.200 0.025 0.000 2.199 149 E HA 0.463 4.819 4.350 0.011 0.000 0.269 149 E C -1.341 175.296 176.600 0.062 0.000 0.899 149 E CA -1.048 55.374 56.400 0.037 0.000 0.772 149 E CB 2.415 32.130 29.700 0.025 0.000 1.155 149 E HN 0.577 nan 8.360 nan 0.000 0.408 150 L N 3.102 124.380 121.223 0.091 0.000 2.313 150 L HA 0.130 4.477 4.340 0.011 0.000 0.282 150 L C 0.363 177.283 176.870 0.084 0.000 1.092 150 L CA 0.101 55.013 54.840 0.120 0.000 0.831 150 L CB 0.587 42.747 42.059 0.168 0.000 1.159 150 L HN 0.596 nan 8.230 nan 0.000 0.442 151 T N 2.969 117.564 114.554 0.068 0.000 2.868 151 T HA 0.298 4.654 4.350 0.011 0.000 0.292 151 T C -1.809 172.915 174.700 0.040 0.000 1.028 151 T CA -1.325 60.794 62.100 0.031 0.000 1.059 151 T CB 0.711 69.581 68.868 0.004 0.000 0.991 151 T HN 0.473 nan 8.240 nan 0.000 0.531 152 P HA -0.146 nan 4.420 nan 0.000 0.215 152 P C 1.557 178.905 177.300 0.081 0.000 1.157 152 P CA 1.256 64.390 63.100 0.056 0.000 0.874 152 P CB 0.046 31.709 31.700 -0.061 0.000 0.790 153 E N -0.843 119.371 120.200 0.024 0.000 2.058 153 E HA -0.180 4.176 4.350 0.011 0.000 0.194 153 E C 1.440 178.073 176.600 0.055 0.000 0.997 153 E CA 1.968 58.391 56.400 0.039 0.000 0.801 153 E CB -0.577 29.120 29.700 -0.005 0.000 0.746 153 E HN 0.140 nan 8.360 nan 0.000 0.450 154 T N 0.880 115.475 114.554 0.068 0.000 2.821 154 T HA -0.149 4.208 4.350 0.011 0.000 0.267 154 T C 1.707 176.501 174.700 0.157 0.000 1.046 154 T CA 1.458 63.632 62.100 0.123 0.000 1.139 154 T CB -0.212 68.737 68.868 0.134 0.000 0.871 154 T HN 0.195 nan 8.240 nan 0.000 0.454 155 M N 0.796 120.463 119.600 0.113 0.000 2.229 155 M HA 0.154 4.641 4.480 0.011 0.000 0.264 155 M C 1.725 178.037 176.300 0.020 0.000 1.063 155 M CA 1.424 56.776 55.300 0.087 0.000 1.114 155 M CB -0.474 32.187 32.600 0.102 0.000 1.387 155 M HN 0.142 nan 8.290 nan 0.000 0.420 156 L N -1.017 120.214 121.223 0.015 0.000 2.313 156 L HA -0.080 4.267 4.340 0.011 0.000 0.214 156 L C 2.420 179.271 176.870 -0.030 0.000 1.119 156 L CA 0.683 55.483 54.840 -0.066 0.000 0.809 156 L CB -0.495 41.557 42.059 -0.011 0.000 0.933 156 L HN 0.278 nan 8.230 nan 0.000 0.449 157 R N 0.052 120.590 120.500 0.064 0.000 2.066 157 R HA -0.107 4.240 4.340 0.011 0.000 0.232 157 R C 2.264 178.692 176.300 0.215 0.000 1.131 157 R CA 1.209 57.395 56.100 0.143 0.000 0.955 157 R CB -0.292 30.133 30.300 0.208 0.000 0.851 157 R HN 0.277 nan 8.270 nan 0.000 0.432 158 L N 0.060 121.407 121.223 0.207 0.000 2.093 158 L HA -0.090 4.256 4.340 0.011 0.000 0.208 158 L C 2.594 179.534 176.870 0.116 0.000 1.085 158 L CA 0.914 55.835 54.840 0.136 0.000 0.755 158 L CB -0.489 41.596 42.059 0.043 0.000 0.904 158 L HN 0.255 nan 8.230 nan 0.000 0.435 159 A N -0.375 122.449 122.820 0.007 0.000 2.024 159 A HA -0.243 4.084 4.320 0.011 0.000 0.220 159 A C 1.761 179.342 177.584 -0.005 0.000 1.164 159 A CA 1.843 53.807 52.037 -0.122 0.000 0.643 159 A CB -0.480 17.979 19.000 -0.900 0.000 0.806 159 A HN 0.335 nan 8.150 nan 0.000 0.451 160 D N -0.819 119.589 120.400 0.013 0.000 2.392 160 D HA -0.055 4.592 4.640 0.011 0.000 0.228 160 D C 0.495 176.849 176.300 0.090 0.000 1.003 160 D CA 0.418 54.440 54.000 0.037 0.000 0.917 160 D CB -0.332 40.490 40.800 0.037 0.000 0.890 160 D HN 0.547 nan 8.370 nan 0.000 0.532 161 H N 0.257 119.357 119.070 0.050 0.000 2.646 161 H HA 0.069 4.632 4.556 0.012 0.000 0.325 161 H C -1.551 173.811 175.328 0.057 0.000 1.075 161 H CA -1.584 54.494 56.048 0.051 0.000 1.421 161 H CB 1.873 31.659 29.762 0.041 0.000 1.461 161 H HN -0.182 nan 8.280 nan 0.000 0.525 162 P HA -0.166 nan 4.420 nan 0.000 0.216 162 P C 0.937 178.366 177.300 0.216 0.000 1.157 162 P CA 1.386 64.517 63.100 0.052 0.000 0.880 162 P CB 0.401 32.059 31.700 -0.071 0.000 0.791 163 N N -1.170 117.823 118.700 0.488 0.000 2.322 163 N HA 0.101 4.848 4.740 0.011 0.000 0.194 163 N C -0.162 175.447 175.510 0.166 0.000 1.126 163 N CA 0.044 53.280 53.050 0.310 0.000 0.845 163 N CB -0.289 38.362 38.487 0.275 0.000 0.976 163 N HN 0.100 nan 8.380 nan 0.000 0.475 164 I N 1.643 122.338 120.570 0.208 0.000 2.330 164 I HA 0.234 4.411 4.170 0.011 0.000 0.289 164 I C 0.794 177.031 176.117 0.199 0.000 1.001 164 I CA -0.466 60.900 61.300 0.109 0.000 1.193 164 I CB 1.411 39.441 38.000 0.050 0.000 1.345 164 I HN 0.004 nan 8.210 nan 0.000 0.461 165 I N 2.376 122.999 120.570 0.088 0.000 4.050 165 I HA 0.705 4.882 4.170 0.011 0.000 0.327 165 I C 0.354 176.308 176.117 -0.272 0.000 1.473 165 I CA -0.235 61.093 61.300 0.046 0.000 1.124 165 I CB 0.750 38.812 38.000 0.103 0.000 1.129 165 I HN 0.592 nan 8.210 nan 0.000 0.428 166 G N 0.419 108.833 108.800 -0.642 0.000 2.316 166 G HA2 0.428 4.395 3.960 0.011 0.000 0.296 166 G HA3 0.428 4.395 3.960 0.011 0.000 0.296 166 G C -2.108 172.444 174.900 -0.581 0.000 1.399 166 G CA -0.092 44.373 45.100 -1.058 0.000 0.833 166 G HN 0.249 nan 8.290 nan 0.000 0.565 167 V N -0.303 119.425 119.914 -0.310 0.000 2.808 167 V HA 0.789 4.916 4.120 0.011 0.000 0.308 167 V C -0.672 175.520 176.094 0.164 0.000 1.099 167 V CA -0.996 61.324 62.300 0.033 0.000 0.920 167 V CB 1.853 33.797 31.823 0.200 0.000 1.014 167 V HN 0.863 nan 8.190 nan 0.000 0.425 168 K N 4.215 124.728 120.400 0.188 0.000 2.263 168 K HA 0.392 4.719 4.320 0.011 0.000 0.282 168 K C -0.566 176.223 176.600 0.315 0.000 1.089 168 K CA -0.269 56.160 56.287 0.236 0.000 0.907 168 K CB 0.639 33.195 32.500 0.095 0.000 1.148 168 K HN 0.767 nan 8.250 nan 0.000 0.470 169 E N 3.503 123.855 120.200 0.253 0.000 2.134 169 E HA 0.185 4.542 4.350 0.011 0.000 0.278 169 E C -1.424 175.288 176.600 0.186 0.000 0.959 169 E CA -0.515 56.010 56.400 0.207 0.000 0.783 169 E CB 0.920 30.727 29.700 0.180 0.000 1.095 169 E HN 0.514 nan 8.360 nan 0.000 0.399 170 C N 5.080 124.473 119.300 0.154 0.000 3.401 170 C HA 0.340 4.807 4.460 0.011 0.000 0.204 170 C C 0.873 175.902 174.990 0.066 0.000 1.522 170 C CA 0.158 59.244 59.018 0.114 0.000 1.409 170 C CB -1.164 26.648 27.740 0.120 0.000 1.967 170 C HN 0.936 nan 8.230 nan 0.000 0.496 171 T N -1.609 112.985 114.554 0.068 0.000 3.257 171 T HA 0.439 4.796 4.350 0.011 0.000 0.176 171 T C 0.502 175.227 174.700 0.041 0.000 0.892 171 T CA 0.446 62.573 62.100 0.045 0.000 1.147 171 T CB 0.022 68.918 68.868 0.046 0.000 1.840 171 T HN 0.513 nan 8.240 nan 0.000 0.375 172 S N -0.133 115.595 115.700 0.046 0.000 2.632 172 S HA 0.633 5.110 4.470 0.011 0.000 0.289 172 S C 0.535 175.167 174.600 0.052 0.000 1.115 172 S CA -0.945 57.278 58.200 0.039 0.000 0.889 172 S CB 1.411 64.625 63.200 0.023 0.000 1.116 172 S HN 0.368 nan 8.310 nan 0.000 0.486 173 L N 0.955 122.203 121.223 0.043 0.000 2.376 173 L HA 0.113 4.459 4.340 0.011 0.000 0.219 173 L C 2.702 179.600 176.870 0.046 0.000 1.133 173 L CA 1.079 55.947 54.840 0.047 0.000 0.816 173 L CB -0.685 41.390 42.059 0.027 0.000 0.933 173 L HN 0.946 nan 8.230 nan 0.000 0.449 174 A N 0.140 122.984 122.820 0.040 0.000 1.929 174 A HA -0.142 4.185 4.320 0.011 0.000 0.216 174 A C 2.037 179.669 177.584 0.080 0.000 1.176 174 A CA 1.379 53.445 52.037 0.048 0.000 0.628 174 A CB -0.297 18.718 19.000 0.024 0.000 0.816 174 A HN 0.373 nan 8.150 nan 0.000 0.444 175 N N -0.621 118.122 118.700 0.071 0.000 2.173 175 N HA -0.075 4.672 4.740 0.011 0.000 0.184 175 N C 1.749 177.354 175.510 0.158 0.000 1.025 175 N CA 1.524 54.632 53.050 0.097 0.000 0.852 175 N CB -0.459 38.067 38.487 0.065 0.000 0.998 175 N HN 0.580 nan 8.380 nan 0.000 0.427 176 M N 0.742 120.416 119.600 0.122 0.000 2.159 176 M HA -0.071 4.416 4.480 0.011 0.000 0.263 176 M C 1.865 178.230 176.300 0.108 0.000 1.063 176 M CA 1.198 56.570 55.300 0.121 0.000 1.110 176 M CB -0.019 32.639 32.600 0.096 0.000 1.374 176 M HN 0.140 nan 8.290 nan 0.000 0.411 177 A N -0.290 122.589 122.820 0.098 0.000 1.917 177 A HA -0.282 4.045 4.320 0.011 0.000 0.219 177 A C 1.945 179.582 177.584 0.089 0.000 1.182 177 A CA 1.958 54.038 52.037 0.071 0.000 0.633 177 A CB -1.352 17.690 19.000 0.070 0.000 0.819 177 A HN 0.743 nan 8.150 nan 0.000 0.448 178 Y N -0.439 119.887 120.300 0.043 0.000 2.220 178 Y HA -0.098 4.459 4.550 0.012 0.000 0.291 178 Y C 2.004 177.975 175.900 0.118 0.000 1.129 178 Y CA 1.369 59.529 58.100 0.100 0.000 1.161 178 Y CB -0.150 38.381 38.460 0.119 0.000 0.997 178 Y HN 0.205 nan 8.280 nan 0.000 0.522 179 L N 0.488 121.860 121.223 0.248 0.000 1.970 179 L HA -0.269 4.077 4.340 0.011 0.000 0.212 179 L C 2.390 179.283 176.870 0.037 0.000 1.071 179 L CA 1.793 56.725 54.840 0.154 0.000 0.751 179 L CB -1.341 40.838 42.059 0.200 0.000 0.889 179 L HN 0.309 nan 8.230 nan 0.000 0.432 180 I N -0.872 119.715 120.570 0.029 0.000 2.248 180 I HA -0.301 3.876 4.170 0.011 0.000 0.248 180 I C 2.489 178.536 176.117 -0.117 0.000 1.107 180 I CA 1.100 62.387 61.300 -0.022 0.000 1.373 180 I CB -0.285 37.699 38.000 -0.028 0.000 1.055 180 I HN 0.357 nan 8.210 nan 0.000 0.418 181 E N 0.155 120.218 120.200 -0.228 0.000 2.072 181 E HA -0.173 4.184 4.350 0.011 0.000 0.190 181 E C 1.547 177.805 176.600 -0.570 0.000 0.982 181 E CA 1.459 57.585 56.400 -0.456 0.000 0.803 181 E CB -0.045 29.235 29.700 -0.699 0.000 0.755 181 E HN 0.668 nan 8.360 nan 0.000 0.453 182 H N -0.169 118.738 119.070 -0.272 0.000 2.755 182 H HA 0.106 4.668 4.556 0.011 0.000 0.273 182 H C 0.008 175.218 175.328 -0.197 0.000 1.055 182 H CA -0.277 55.610 56.048 -0.269 0.000 1.191 182 H CB 0.409 29.916 29.762 -0.424 0.000 1.536 182 H HN -0.019 nan 8.280 nan 0.000 0.529 183 K N 1.514 121.859 120.400 -0.091 0.000 2.527 183 K HA 0.068 4.395 4.320 0.011 0.000 0.278 183 K C -2.373 174.162 176.600 -0.109 0.000 0.981 183 K CA -1.053 55.158 56.287 -0.126 0.000 1.009 183 K CB 0.187 32.700 32.500 0.021 0.000 0.895 183 K HN -0.061 nan 8.250 nan 0.000 0.493 184 P HA 0.006 nan 4.420 nan 0.000 0.317 184 P C 0.102 177.378 177.300 -0.040 0.000 1.316 184 P CA -0.201 62.846 63.100 -0.089 0.000 0.744 184 P CB 0.355 31.995 31.700 -0.099 0.000 1.521 185 E N -0.663 119.503 120.200 -0.058 0.000 2.057 185 E HA -0.015 4.341 4.350 0.011 0.000 0.191 185 E C 0.324 176.768 176.600 -0.260 0.000 0.959 185 E CA 0.921 57.252 56.400 -0.115 0.000 0.828 185 E CB -0.356 29.276 29.700 -0.113 0.000 0.800 185 E HN 0.364 nan 8.360 nan 0.000 0.460 186 E N 0.599 120.624 120.200 -0.292 0.000 1.979 186 E HA 0.178 4.534 4.350 0.011 0.000 0.285 186 E C -1.049 175.474 176.600 -0.129 0.000 1.188 186 E CA -0.028 56.022 56.400 -0.583 0.000 1.214 186 E CB -0.332 29.168 29.700 -0.334 0.000 1.210 186 E HN 0.072 nan 8.360 nan 0.000 0.477 187 F N 2.293 122.119 119.950 -0.208 0.000 3.152 187 F HA 0.160 4.694 4.527 0.011 0.000 0.367 187 F C -1.433 174.415 175.800 0.081 0.000 1.272 187 F CA -0.958 57.046 58.000 0.007 0.000 1.172 187 F CB 0.763 39.754 39.000 -0.014 0.000 1.552 187 F HN 0.001 nan 8.300 nan 0.000 0.616 188 L N 5.678 126.794 121.223 -0.178 0.000 2.395 188 L HA 0.426 4.773 4.340 0.011 0.000 0.269 188 L C -0.366 176.308 176.870 -0.326 0.000 1.133 188 L CA -0.304 54.434 54.840 -0.170 0.000 0.812 188 L CB 1.070 43.096 42.059 -0.055 0.000 1.125 188 L HN 0.441 nan 8.230 nan 0.000 0.452 189 I N 3.653 124.046 120.570 -0.295 0.000 2.382 189 I HA 0.334 4.511 4.170 0.011 0.000 0.286 189 I C -0.909 175.019 176.117 -0.315 0.000 1.002 189 I CA -0.153 61.058 61.300 -0.148 0.000 1.135 189 I CB 1.012 39.025 38.000 0.023 0.000 1.288 189 I HN 0.317 nan 8.210 nan 0.000 0.448 190 Y N 3.308 123.627 120.300 0.032 0.000 2.468 190 Y HA 0.566 5.123 4.550 0.011 0.000 0.342 190 Y C 0.474 176.423 175.900 0.083 0.000 1.021 190 Y CA -0.890 57.241 58.100 0.051 0.000 1.079 190 Y CB 1.921 40.398 38.460 0.029 0.000 1.226 190 Y HN 0.373 nan 8.280 nan 0.000 0.460 191 T N 0.792 115.500 114.554 0.256 0.000 2.882 191 T HA 0.335 4.691 4.350 0.011 0.000 0.287 191 T C 0.945 175.776 174.700 0.218 0.000 0.992 191 T CA -0.347 61.880 62.100 0.212 0.000 1.076 191 T CB 1.242 70.221 68.868 0.185 0.000 0.961 191 T HN 0.951 nan 8.240 nan 0.000 0.490 192 G N 0.967 109.887 108.800 0.200 0.000 3.337 192 G HA2 0.140 4.107 3.960 0.011 0.000 0.246 192 G HA3 0.140 4.107 3.960 0.011 0.000 0.246 192 G C 0.227 175.215 174.900 0.147 0.000 1.131 192 G CA -0.206 45.002 45.100 0.180 0.000 0.773 192 G HN 0.494 nan 8.290 nan 0.000 0.544 193 E N 1.077 121.359 120.200 0.137 0.000 2.063 193 E HA 0.160 4.517 4.350 0.011 0.000 0.265 193 E C 0.052 176.733 176.600 0.136 0.000 0.919 193 E CA -0.438 56.012 56.400 0.084 0.000 0.756 193 E CB 1.135 30.887 29.700 0.086 0.000 1.120 193 E HN 0.062 nan 8.360 nan 0.000 0.414 194 D N 2.285 122.759 120.400 0.124 0.000 2.182 194 D HA -0.123 4.524 4.640 0.011 0.000 0.201 194 D C 1.373 177.820 176.300 0.243 0.000 0.986 194 D CA 1.044 55.183 54.000 0.231 0.000 0.847 194 D CB 0.355 41.295 40.800 0.233 0.000 0.942 194 D HN 0.587 nan 8.370 nan 0.000 0.467 195 G N -0.479 108.378 108.800 0.095 0.000 2.985 195 G HA2 -0.088 3.879 3.960 0.011 0.000 0.209 195 G HA3 -0.088 3.879 3.960 0.011 0.000 0.209 195 G C 0.871 175.892 174.900 0.202 0.000 1.165 195 G CA 0.026 45.181 45.100 0.092 0.000 0.776 195 G HN 0.046 nan 8.290 nan 0.000 0.541 196 D N -0.395 120.142 120.400 0.230 0.000 2.469 196 D HA 0.268 4.915 4.640 0.011 0.000 0.213 196 D C 2.233 178.691 176.300 0.263 0.000 1.135 196 D CA 0.346 54.524 54.000 0.297 0.000 0.834 196 D CB 0.753 41.685 40.800 0.220 0.000 1.009 196 D HN 0.182 nan 8.370 nan 0.000 0.507 197 A N 0.192 123.180 122.820 0.280 0.000 1.969 197 A HA -0.132 4.194 4.320 0.011 0.000 0.218 197 A C 1.918 179.591 177.584 0.147 0.000 1.169 197 A CA 0.682 52.878 52.037 0.265 0.000 0.635 197 A CB -0.746 18.518 19.000 0.441 0.000 0.810 197 A HN 0.271 nan 8.150 nan 0.000 0.445 198 F N 0.921 120.882 119.950 0.019 0.000 2.043 198 F HA -0.307 4.227 4.527 0.012 0.000 0.297 198 F C 2.242 177.936 175.800 -0.178 0.000 1.121 198 F CA 2.595 60.507 58.000 -0.146 0.000 1.199 198 F CB -0.702 38.141 39.000 -0.262 0.000 0.968 198 F HN 0.437 nan 8.300 nan 0.000 0.478 199 H N -0.502 118.580 119.070 0.019 0.000 2.423 199 H HA 0.064 4.627 4.556 0.010 0.000 0.297 199 H C 2.291 177.530 175.328 -0.148 0.000 1.075 199 H CA 0.945 56.918 56.048 -0.124 0.000 1.342 199 H CB -0.435 29.385 29.762 0.097 0.000 1.395 199 H HN 0.388 nan 8.280 nan 0.000 0.530 200 A N 0.799 123.635 122.820 0.027 0.000 1.930 200 A HA -0.152 4.175 4.320 0.011 0.000 0.217 200 A C 2.077 179.582 177.584 -0.133 0.000 1.175 200 A CA 1.285 53.312 52.037 -0.017 0.000 0.627 200 A CB -0.256 18.765 19.000 0.036 0.000 0.815 200 A HN 0.167 nan 8.150 nan 0.000 0.443 201 M N 1.457 120.907 119.600 -0.250 0.000 2.059 201 M HA -0.150 4.337 4.480 0.011 0.000 0.259 201 M C 1.688 177.804 176.300 -0.307 0.000 1.072 201 M CA 1.741 56.822 55.300 -0.365 0.000 1.117 201 M CB -1.717 30.522 32.600 -0.602 0.000 1.320 201 M HN 0.731 nan 8.290 nan 0.000 0.408 202 N N -0.343 118.140 118.700 -0.361 0.000 2.550 202 N HA -0.126 4.621 4.740 0.011 0.000 0.186 202 N C 1.564 176.965 175.510 -0.181 0.000 1.110 202 N CA 0.540 53.416 53.050 -0.289 0.000 0.912 202 N CB -0.122 38.145 38.487 -0.367 0.000 0.968 202 N HN 0.227 nan 8.380 nan 0.000 0.448 203 L N 0.119 121.252 121.223 -0.150 0.000 2.249 203 L HA 0.254 4.601 4.340 0.011 0.000 0.207 203 L C 1.316 178.135 176.870 -0.086 0.000 1.090 203 L CA 1.401 56.187 54.840 -0.090 0.000 0.802 203 L CB -0.061 41.967 42.059 -0.052 0.000 0.947 203 L HN 0.381 nan 8.230 nan 0.000 0.453 204 G N -2.094 106.643 108.800 -0.106 0.000 2.456 204 G HA2 0.054 4.021 3.960 0.011 0.000 0.208 204 G HA3 0.054 4.021 3.960 0.011 0.000 0.208 204 G C 0.337 175.178 174.900 -0.098 0.000 1.004 204 G CA -0.119 44.923 45.100 -0.097 0.000 0.791 204 G HN 0.592 nan 8.290 nan 0.000 0.537 205 A N 0.103 122.855 122.820 -0.112 0.000 2.327 205 A HA 0.590 4.917 4.320 0.011 0.000 0.255 205 A C 0.995 178.475 177.584 -0.173 0.000 1.099 205 A CA 0.558 52.520 52.037 -0.124 0.000 0.801 205 A CB 0.401 19.346 19.000 -0.091 0.000 1.062 205 A HN 0.116 nan 8.150 nan 0.000 0.496 206 D N -0.265 119.976 120.400 -0.264 0.000 2.350 206 D HA 0.330 4.977 4.640 0.011 0.000 0.213 206 D C 0.904 177.091 176.300 -0.188 0.000 1.031 206 D CA 1.465 55.291 54.000 -0.289 0.000 0.861 206 D CB 0.551 41.081 40.800 -0.450 0.000 0.926 206 D HN 0.864 nan 8.370 nan 0.000 0.520 207 G N 0.035 108.771 108.800 -0.105 0.000 2.334 207 G HA2 0.127 4.094 3.960 0.011 0.000 0.249 207 G HA3 0.127 4.094 3.960 0.011 0.000 0.249 207 G C -1.930 173.195 174.900 0.375 0.000 1.327 207 G CA -0.192 45.036 45.100 0.214 0.000 0.979 207 G HN 0.117 nan 8.290 nan 0.000 0.471 208 V N 0.580 120.791 119.914 0.496 0.000 2.789 208 V HA 0.744 4.871 4.120 0.011 0.000 0.311 208 V C -0.627 175.610 176.094 0.238 0.000 1.073 208 V CA -1.041 61.490 62.300 0.385 0.000 0.921 208 V CB 1.592 33.648 31.823 0.388 0.000 1.009 208 V HN 0.732 nan 8.190 nan 0.000 0.426 209 I N 5.697 126.351 120.570 0.139 0.000 2.306 209 I HA 0.374 4.551 4.170 0.011 0.000 0.288 209 I C 0.305 176.460 176.117 0.064 0.000 1.036 209 I CA 0.152 61.453 61.300 0.001 0.000 1.221 209 I CB 1.363 39.283 38.000 -0.132 0.000 1.385 209 I HN 0.626 nan 8.210 nan 0.000 0.472 210 S N 4.221 119.961 115.700 0.068 0.000 2.593 210 S HA 0.485 4.962 4.470 0.011 0.000 0.297 210 S C 0.698 175.393 174.600 0.158 0.000 1.112 210 S CA -0.578 57.699 58.200 0.127 0.000 1.043 210 S CB 1.999 65.261 63.200 0.102 0.000 1.054 210 S HN 0.370 nan 8.310 nan 0.000 0.516 211 V N 3.286 123.357 119.914 0.260 0.000 2.922 211 V HA 0.181 4.308 4.120 0.011 0.000 0.242 211 V C 2.408 178.699 176.094 0.328 0.000 1.094 211 V CA 1.261 63.758 62.300 0.327 0.000 1.106 211 V CB -0.665 31.337 31.823 0.298 0.000 0.799 211 V HN 0.925 nan 8.190 nan 0.000 0.474 212 A N 1.027 124.013 122.820 0.278 0.000 2.067 212 A HA -0.135 4.192 4.320 0.011 0.000 0.219 212 A C 2.391 180.099 177.584 0.206 0.000 1.158 212 A CA 1.628 53.823 52.037 0.263 0.000 0.661 212 A CB -0.568 18.656 19.000 0.372 0.000 0.801 212 A HN 0.660 nan 8.150 nan 0.000 0.452 213 S N -0.602 115.165 115.700 0.113 0.000 2.493 213 S HA -0.219 4.258 4.470 0.011 0.000 0.243 213 S C 1.651 176.231 174.600 -0.032 0.000 0.991 213 S CA 1.161 59.362 58.200 0.002 0.000 0.957 213 S CB -0.907 62.249 63.200 -0.072 0.000 0.756 213 S HN 0.706 nan 8.310 nan 0.000 0.521 214 H N 2.077 121.185 119.070 0.064 0.000 2.387 214 H HA -0.020 4.543 4.556 0.011 0.000 0.299 214 H C 2.076 177.431 175.328 0.045 0.000 1.090 214 H CA 2.026 58.097 56.048 0.040 0.000 1.332 214 H CB -0.198 29.560 29.762 -0.007 0.000 1.386 214 H HN 0.773 nan 8.280 nan 0.000 0.516 215 T N -3.297 111.362 114.554 0.175 0.000 2.975 215 T HA 0.149 4.506 4.350 0.011 0.000 0.261 215 T C 1.121 175.889 174.700 0.115 0.000 0.984 215 T CA -0.297 61.879 62.100 0.127 0.000 0.911 215 T CB 0.392 69.315 68.868 0.093 0.000 1.127 215 T HN 0.227 nan 8.240 nan 0.000 0.514 216 N N 0.504 119.281 118.700 0.127 0.000 2.143 216 N HA 0.160 4.907 4.740 0.011 0.000 0.229 216 N C 1.673 177.217 175.510 0.056 0.000 1.294 216 N CA 0.267 53.397 53.050 0.133 0.000 0.883 216 N CB 0.846 39.503 38.487 0.284 0.000 1.148 216 N HN 0.428 nan 8.380 nan 0.000 0.511 217 G N 0.779 109.603 108.800 0.040 0.000 2.564 217 G HA2 -0.240 3.727 3.960 0.011 0.000 0.217 217 G HA3 -0.240 3.727 3.960 0.011 0.000 0.217 217 G C 1.100 176.023 174.900 0.038 0.000 1.120 217 G CA 0.874 45.980 45.100 0.010 0.000 0.752 217 G HN 0.162 nan 8.290 nan 0.000 0.558 218 D N 0.516 120.970 120.400 0.091 0.000 2.144 218 D HA -0.027 4.619 4.640 0.011 0.000 0.207 218 D C 2.710 178.990 176.300 -0.033 0.000 0.970 218 D CA 1.141 55.207 54.000 0.110 0.000 0.853 218 D CB -0.139 40.781 40.800 0.199 0.000 1.007 218 D HN 0.620 nan 8.370 nan 0.000 0.469 219 E N 0.170 120.338 120.200 -0.054 0.000 2.150 219 E HA -0.159 4.198 4.350 0.011 0.000 0.193 219 E C 2.050 178.493 176.600 -0.262 0.000 0.985 219 E CA 0.715 57.041 56.400 -0.123 0.000 0.814 219 E CB -0.324 29.321 29.700 -0.091 0.000 0.752 219 E HN 0.266 nan 8.360 nan 0.000 0.466 220 M N 0.846 120.232 119.600 -0.356 0.000 2.065 220 M HA -0.179 4.307 4.480 0.011 0.000 0.259 220 M C 2.542 178.590 176.300 -0.420 0.000 1.071 220 M CA 2.151 57.154 55.300 -0.496 0.000 1.109 220 M CB -0.644 31.665 32.600 -0.485 0.000 1.313 220 M HN 0.251 nan 8.290 nan 0.000 0.408 221 H N 0.298 119.075 119.070 -0.488 0.000 2.353 221 H HA -0.182 4.381 4.556 0.011 0.000 0.298 221 H C 1.896 177.050 175.328 -0.290 0.000 1.103 221 H CA 2.282 58.033 56.048 -0.495 0.000 1.293 221 H CB -0.126 29.072 29.762 -0.940 0.000 1.372 221 H HN 0.439 nan 8.280 nan 0.000 0.501 222 E N -0.538 119.450 120.200 -0.352 0.000 2.110 222 E HA -0.212 4.145 4.350 0.011 0.000 0.193 222 E C 2.273 178.771 176.600 -0.169 0.000 0.988 222 E CA 1.232 57.473 56.400 -0.266 0.000 0.804 222 E CB -0.118 29.505 29.700 -0.129 0.000 0.745 222 E HN 0.608 nan 8.360 nan 0.000 0.458 223 M N -0.468 119.067 119.600 -0.108 0.000 2.156 223 M HA -0.112 4.375 4.480 0.011 0.000 0.264 223 M C 1.554 177.940 176.300 0.143 0.000 1.067 223 M CA 1.181 56.495 55.300 0.023 0.000 1.131 223 M CB -0.010 32.605 32.600 0.026 0.000 1.368 223 M HN 0.087 nan 8.290 nan 0.000 0.416 224 F N 0.688 120.549 119.950 -0.149 0.000 2.171 224 F HA -0.164 4.369 4.527 0.010 0.000 0.300 224 F C 2.510 178.216 175.800 -0.157 0.000 1.090 224 F CA 1.564 59.489 58.000 -0.124 0.000 1.293 224 F CB -1.444 37.491 39.000 -0.109 0.000 1.013 224 F HN 0.180 nan 8.300 nan 0.000 0.486 225 T N 0.003 114.520 114.554 -0.062 0.000 2.622 225 T HA -0.239 4.118 4.350 0.011 0.000 0.266 225 T C 2.306 176.960 174.700 -0.076 0.000 1.047 225 T CA 1.758 63.765 62.100 -0.155 0.000 1.159 225 T CB -0.758 67.920 68.868 -0.315 0.000 0.863 225 T HN 0.270 nan 8.240 nan 0.000 0.422 226 A N 0.965 123.752 122.820 -0.055 0.000 1.908 226 A HA -0.071 4.256 4.320 0.011 0.000 0.218 226 A C 2.293 179.865 177.584 -0.021 0.000 1.181 226 A CA 1.463 53.485 52.037 -0.024 0.000 0.627 226 A CB -0.866 18.134 19.000 0.000 0.000 0.818 226 A HN 0.579 nan 8.150 nan 0.000 0.445 227 I N -0.351 120.202 120.570 -0.029 0.000 2.226 227 I HA -0.290 3.886 4.170 0.011 0.000 0.245 227 I C 2.900 178.965 176.117 -0.088 0.000 1.100 227 I CA 1.187 62.439 61.300 -0.080 0.000 1.374 227 I CB -0.358 37.539 38.000 -0.171 0.000 1.057 227 I HN 0.362 nan 8.210 nan 0.000 0.413 228 A N 0.461 123.236 122.820 -0.076 0.000 1.968 228 A HA -0.131 4.196 4.320 0.011 0.000 0.217 228 A C 1.946 179.504 177.584 -0.044 0.000 1.169 228 A CA 1.132 53.131 52.037 -0.063 0.000 0.638 228 A CB -0.420 18.553 19.000 -0.045 0.000 0.812 228 A HN 0.474 nan 8.150 nan 0.000 0.446 229 E N 0.396 120.574 120.200 -0.037 0.000 2.445 229 E HA 0.181 4.538 4.350 0.011 0.000 0.189 229 E C -0.145 176.441 176.600 -0.023 0.000 1.069 229 E CA 0.106 56.491 56.400 -0.026 0.000 0.871 229 E CB -0.025 29.661 29.700 -0.023 0.000 0.991 229 E HN 0.298 nan 8.360 nan 0.000 0.481 230 S N 2.143 117.825 115.700 -0.030 0.000 3.336 230 S HA -0.189 4.288 4.470 0.011 0.000 0.362 230 S C -0.062 174.533 174.600 -0.008 0.000 0.941 230 S CA 0.917 59.103 58.200 -0.023 0.000 1.297 230 S CB -0.980 62.206 63.200 -0.025 0.000 0.915 230 S HN 0.428 nan 8.310 nan 0.000 0.527 231 D N 0.925 121.323 120.400 -0.003 0.000 3.163 231 D HA 0.290 4.936 4.640 0.011 0.000 0.284 231 D C 1.371 177.688 176.300 0.028 0.000 1.368 231 D CA -0.530 53.475 54.000 0.008 0.000 0.895 231 D CB -0.079 40.722 40.800 0.001 0.000 1.061 231 D HN 0.173 nan 8.370 nan 0.000 0.496 232 M N 0.395 120.017 119.600 0.037 0.000 2.143 232 M HA -0.227 4.260 4.480 0.011 0.000 0.258 232 M C 1.654 178.008 176.300 0.089 0.000 1.071 232 M CA 1.477 56.825 55.300 0.080 0.000 1.088 232 M CB -0.787 31.856 32.600 0.072 0.000 1.360 232 M HN 0.274 nan 8.290 nan 0.000 0.404 233 K N -0.049 120.383 120.400 0.052 0.000 2.074 233 K HA -0.201 4.125 4.320 0.011 0.000 0.209 233 K C 2.168 178.786 176.600 0.029 0.000 1.048 233 K CA 1.425 57.734 56.287 0.038 0.000 0.926 233 K CB -0.352 32.163 32.500 0.025 0.000 0.713 233 K HN 0.357 nan 8.250 nan 0.000 0.444 234 K N 1.066 121.483 120.400 0.027 0.000 1.991 234 K HA -0.085 4.241 4.320 0.011 0.000 0.207 234 K C 2.400 179.014 176.600 0.024 0.000 1.045 234 K CA 1.091 57.388 56.287 0.017 0.000 0.937 234 K CB -0.251 32.254 32.500 0.009 0.000 0.720 234 K HN 0.148 nan 8.250 nan 0.000 0.438 235 A N 1.241 124.101 122.820 0.067 0.000 1.929 235 A HA -0.283 4.044 4.320 0.011 0.000 0.221 235 A C 2.304 179.911 177.584 0.039 0.000 1.211 235 A CA 2.630 54.749 52.037 0.136 0.000 0.657 235 A CB -1.036 18.133 19.000 0.283 0.000 0.827 235 A HN 0.551 nan 8.150 nan 0.000 0.462 236 A N -1.037 121.774 122.820 -0.015 0.000 2.016 236 A HA 0.349 4.676 4.320 0.011 0.000 0.217 236 A C 2.445 179.909 177.584 -0.200 0.000 1.162 236 A CA 1.615 53.471 52.037 -0.302 0.000 0.662 236 A CB -0.871 18.051 19.000 -0.131 0.000 0.812 236 A HN 1.137 nan 8.150 nan 0.000 0.450 237 A N 0.650 123.421 122.820 -0.083 0.000 1.865 237 A HA -0.166 4.161 4.320 0.011 0.000 0.217 237 A C 2.085 179.637 177.584 -0.053 0.000 1.191 237 A CA 1.746 53.752 52.037 -0.051 0.000 0.623 237 A CB -0.702 18.286 19.000 -0.020 0.000 0.826 237 A HN 0.498 nan 8.150 nan 0.000 0.444 238 I N -0.707 119.834 120.570 -0.050 0.000 2.179 238 I HA -0.297 3.880 4.170 0.011 0.000 0.242 238 I C 2.768 178.889 176.117 0.005 0.000 1.088 238 I CA 1.833 63.119 61.300 -0.023 0.000 1.357 238 I CB -0.458 37.517 38.000 -0.041 0.000 1.051 238 I HN 0.504 nan 8.210 nan 0.000 0.409 239 Q N 1.717 121.464 119.800 -0.088 0.000 2.077 239 Q HA -0.234 4.113 4.340 0.011 0.000 0.206 239 Q C 2.229 178.216 176.000 -0.022 0.000 0.989 239 Q CA 1.883 57.639 55.803 -0.079 0.000 0.853 239 Q CB -0.266 28.131 28.738 -0.569 0.000 0.907 239 Q HN 0.325 nan 8.270 nan 0.000 0.418 240 R N -0.231 120.210 120.500 -0.098 0.000 2.159 240 R HA -0.089 4.258 4.340 0.011 0.000 0.237 240 R C 2.044 178.349 176.300 0.008 0.000 1.131 240 R CA 1.610 57.681 56.100 -0.048 0.000 0.982 240 R CB -0.087 30.178 30.300 -0.058 0.000 0.868 240 R HN 0.298 nan 8.270 nan 0.000 0.453 241 K N -0.891 119.534 120.400 0.042 0.000 2.352 241 K HA 0.011 4.338 4.320 0.011 0.000 0.194 241 K C 1.381 178.060 176.600 0.131 0.000 1.038 241 K CA 0.195 56.522 56.287 0.067 0.000 1.023 241 K CB 0.135 32.671 32.500 0.059 0.000 0.840 241 K HN 0.035 nan 8.250 nan 0.000 0.519 242 F N 1.753 121.695 119.950 -0.013 0.000 2.456 242 F HA 0.090 4.627 4.527 0.017 0.000 0.298 242 F C 1.509 177.325 175.800 0.027 0.000 1.104 242 F CA 0.418 58.425 58.000 0.012 0.000 1.435 242 F CB 0.019 39.027 39.000 0.014 0.000 1.078 242 F HN -0.160 nan 8.300 nan 0.000 0.546 243 I N 1.033 121.563 120.570 -0.067 0.000 2.233 243 I HA -0.155 4.021 4.170 0.011 0.000 0.243 243 I C -0.570 175.470 176.117 -0.129 0.000 1.093 243 I CA 0.938 62.154 61.300 -0.140 0.000 1.380 243 I CB -1.692 36.288 38.000 -0.034 0.000 1.067 243 I HN 0.010 nan 8.210 nan 0.000 0.413 244 P HA -0.171 nan 4.420 nan 0.000 0.218 244 P C 1.155 178.420 177.300 -0.059 0.000 1.148 244 P CA 1.520 64.594 63.100 -0.043 0.000 0.822 244 P CB -0.063 31.627 31.700 -0.015 0.000 0.784 245 K N -0.696 119.648 120.400 -0.093 0.000 2.062 245 K HA -0.035 4.292 4.320 0.011 0.000 0.205 245 K C 1.990 178.520 176.600 -0.116 0.000 1.051 245 K CA 1.131 57.368 56.287 -0.084 0.000 0.941 245 K CB -1.024 31.453 32.500 -0.039 0.000 0.719 245 K HN -0.008 nan 8.250 nan 0.000 0.440 246 V N 2.578 122.337 119.914 -0.258 0.000 2.255 246 V HA -0.309 3.818 4.120 0.011 0.000 0.247 246 V C 1.855 177.998 176.094 0.082 0.000 1.051 246 V CA 1.991 64.218 62.300 -0.120 0.000 1.018 246 V CB -0.869 30.786 31.823 -0.281 0.000 0.641 246 V HN 0.377 nan 8.190 nan 0.000 0.445 247 N N 0.371 119.074 118.700 0.006 0.000 2.060 247 N HA -0.265 4.482 4.740 0.011 0.000 0.195 247 N C 1.947 177.508 175.510 0.084 0.000 1.028 247 N CA 1.407 54.489 53.050 0.054 0.000 0.861 247 N CB -0.322 38.171 38.487 0.010 0.000 1.029 247 N HN 0.523 nan 8.380 nan 0.000 0.428 248 A N 1.399 124.236 122.820 0.028 0.000 1.908 248 A HA -0.122 4.205 4.320 0.011 0.000 0.218 248 A C 1.986 179.561 177.584 -0.015 0.000 1.181 248 A CA 1.057 53.096 52.037 0.003 0.000 0.627 248 A CB -0.568 18.415 19.000 -0.029 0.000 0.818 248 A HN 0.162 nan 8.150 nan 0.000 0.445 249 L N -1.822 119.389 121.223 -0.020 0.000 2.261 249 L HA -0.062 4.285 4.340 0.011 0.000 0.216 249 L C 0.832 177.437 176.870 -0.441 0.000 1.114 249 L CA 1.625 56.354 54.840 -0.184 0.000 0.777 249 L CB -1.294 40.677 42.059 -0.146 0.000 0.910 249 L HN 0.496 nan 8.230 nan 0.000 0.440 250 F N -2.349 117.592 119.950 -0.015 0.000 2.791 250 F HA 0.197 4.727 4.527 0.006 0.000 0.316 250 F C 1.936 177.741 175.800 0.008 0.000 1.134 250 F CA -0.147 57.851 58.000 -0.004 0.000 1.222 250 F CB -0.134 38.861 39.000 -0.008 0.000 1.034 250 F HN -0.203 nan 8.300 nan 0.000 0.516 251 S N -0.182 115.589 115.700 0.118 0.000 2.383 251 S HA -0.171 4.306 4.470 0.011 0.000 0.229 251 S C -0.058 174.645 174.600 0.171 0.000 1.030 251 S CA 1.342 59.607 58.200 0.108 0.000 1.002 251 S CB -0.124 63.111 63.200 0.058 0.000 0.829 251 S HN 0.409 nan 8.310 nan 0.000 0.467 252 Y N 0.394 120.680 120.300 -0.024 0.000 2.576 252 Y HA 0.429 4.980 4.550 0.001 0.000 0.346 252 Y C -2.865 173.016 175.900 -0.032 0.000 1.018 252 Y CA -2.821 55.262 58.100 -0.028 0.000 1.050 252 Y CB 1.012 39.442 38.460 -0.050 0.000 1.280 252 Y HN -0.154 nan 8.280 nan 0.000 0.474 253 P HA -0.038 nan 4.420 nan 0.000 0.256 253 P C -0.661 176.576 177.300 -0.105 0.000 1.173 253 P CA 0.609 63.591 63.100 -0.196 0.000 0.768 253 P CB 0.359 31.881 31.700 -0.298 0.000 0.758 254 S N 5.009 120.657 115.700 -0.087 0.000 2.549 254 S HA 0.136 4.613 4.470 0.011 0.000 0.286 254 S C -1.504 173.037 174.600 -0.098 0.000 1.314 254 S CA -0.898 57.195 58.200 -0.178 0.000 1.062 254 S CB -0.192 62.806 63.200 -0.335 0.000 0.865 254 S HN 0.261 nan 8.310 nan 0.000 0.498 255 P HA 0.328 nan 4.420 nan 0.000 0.254 255 P C 0.620 177.823 177.300 -0.162 0.000 1.494 255 P CA -0.154 62.830 63.100 -0.195 0.000 0.961 255 P CB -0.041 31.528 31.700 -0.219 0.000 1.493 256 A N 1.713 124.483 122.820 -0.083 0.000 1.841 256 A HA -0.113 4.214 4.320 0.011 0.000 0.216 256 A C -0.201 177.337 177.584 -0.076 0.000 1.199 256 A CA 1.787 53.815 52.037 -0.016 0.000 0.621 256 A CB -2.096 17.005 19.000 0.168 0.000 0.835 256 A HN 0.184 nan 8.150 nan 0.000 0.445 257 P HA -0.190 nan 4.420 nan 0.000 0.214 257 P C 1.821 179.012 177.300 -0.181 0.000 1.172 257 P CA 1.720 64.734 63.100 -0.144 0.000 0.925 257 P CB -0.281 31.317 31.700 -0.170 0.000 0.793 258 V N -0.284 119.490 119.914 -0.234 0.000 2.324 258 V HA -0.312 3.815 4.120 0.011 0.000 0.250 258 V C 2.243 178.211 176.094 -0.210 0.000 1.060 258 V CA 2.004 64.168 62.300 -0.227 0.000 1.042 258 V CB -0.817 30.824 31.823 -0.302 0.000 0.650 258 V HN 0.100 nan 8.190 nan 0.000 0.450 259 K N -0.351 119.922 120.400 -0.211 0.000 2.002 259 K HA -0.117 4.210 4.320 0.011 0.000 0.209 259 K C 2.281 178.813 176.600 -0.112 0.000 1.048 259 K CA 1.469 57.652 56.287 -0.173 0.000 0.930 259 K CB -0.522 31.883 32.500 -0.157 0.000 0.714 259 K HN 0.534 nan 8.250 nan 0.000 0.438 260 A N 1.446 124.195 122.820 -0.118 0.000 1.986 260 A HA -0.194 4.132 4.320 0.011 0.000 0.220 260 A C 2.073 179.580 177.584 -0.129 0.000 1.171 260 A CA 1.481 53.440 52.037 -0.130 0.000 0.640 260 A CB -0.669 18.224 19.000 -0.178 0.000 0.811 260 A HN 0.211 nan 8.150 nan 0.000 0.451 261 I N -0.751 119.747 120.570 -0.120 0.000 2.141 261 I HA -0.224 3.953 4.170 0.011 0.000 0.236 261 I C 2.370 178.537 176.117 0.083 0.000 1.071 261 I CA 1.113 62.376 61.300 -0.061 0.000 1.345 261 I CB -0.541 37.415 38.000 -0.073 0.000 1.066 261 I HN 0.259 nan 8.210 nan 0.000 0.406 262 L N 0.827 122.073 121.223 0.038 0.000 2.064 262 L HA -0.315 4.032 4.340 0.011 0.000 0.216 262 L C 2.370 179.352 176.870 0.187 0.000 1.077 262 L CA 1.457 56.366 54.840 0.115 0.000 0.766 262 L CB -0.891 41.157 42.059 -0.018 0.000 0.890 262 L HN 0.380 nan 8.230 nan 0.000 0.435 263 N N -0.758 117.997 118.700 0.091 0.000 2.166 263 N HA -0.248 4.499 4.740 0.011 0.000 0.186 263 N C 1.726 177.301 175.510 0.110 0.000 1.019 263 N CA 1.509 54.606 53.050 0.078 0.000 0.856 263 N CB -0.354 38.156 38.487 0.038 0.000 0.993 263 N HN 0.490 nan 8.380 nan 0.000 0.426 264 Y N 0.921 121.221 120.300 0.000 0.000 2.293 264 Y HA -0.004 4.554 4.550 0.014 0.000 0.291 264 Y C 2.041 177.955 175.900 0.022 0.000 1.137 264 Y CA 1.273 59.395 58.100 0.036 0.000 1.202 264 Y CB -0.129 38.331 38.460 0.000 0.000 0.990 264 Y HN -0.026 nan 8.280 nan 0.000 0.537 265 M N -0.612 119.044 119.600 0.094 0.000 2.562 265 M HA 0.152 4.638 4.480 0.011 0.000 0.257 265 M C 1.743 177.851 176.300 -0.321 0.000 1.099 265 M CA 1.260 56.534 55.300 -0.044 0.000 1.099 265 M CB 0.139 32.889 32.600 0.251 0.000 1.427 265 M HN 0.575 nan 8.290 nan 0.000 0.489 266 G N -0.425 108.222 108.800 -0.255 0.000 2.316 266 G HA2 -0.231 3.736 3.960 0.011 0.000 0.203 266 G HA3 -0.231 3.736 3.960 0.011 0.000 0.203 266 G C 0.548 175.273 174.900 -0.292 0.000 0.999 266 G CA -0.364 44.531 45.100 -0.340 0.000 0.649 266 G HN 0.391 nan 8.290 nan 0.000 0.489 267 F N 1.417 121.333 119.950 -0.058 0.000 2.641 267 F HA 0.372 4.906 4.527 0.011 0.000 0.298 267 F C 1.528 177.303 175.800 -0.041 0.000 1.146 267 F CA 1.083 59.054 58.000 -0.049 0.000 1.464 267 F CB -0.015 38.941 39.000 -0.072 0.000 1.101 267 F HN 0.168 nan 8.300 nan 0.000 0.585 268 E N -0.200 120.050 120.200 0.083 0.000 2.271 268 E HA -0.253 4.104 4.350 0.011 0.000 0.223 268 E C 1.189 177.783 176.600 -0.010 0.000 1.223 268 E CA 0.399 56.818 56.400 0.030 0.000 0.704 268 E CB -1.279 28.432 29.700 0.020 0.000 1.194 268 E HN 0.396 nan 8.360 nan 0.000 0.375 269 A N 0.347 123.155 122.820 -0.019 0.000 2.015 269 A HA 0.334 4.660 4.320 0.011 0.000 0.219 269 A C 1.689 179.187 177.584 -0.143 0.000 1.163 269 A CA 1.816 53.780 52.037 -0.122 0.000 0.646 269 A CB -0.396 18.515 19.000 -0.149 0.000 0.806 269 A HN 1.574 nan 8.150 nan 0.000 0.448 270 G N -1.505 107.258 108.800 -0.063 0.000 2.593 270 G HA2 -0.113 3.854 3.960 0.011 0.000 0.237 270 G HA3 -0.113 3.854 3.960 0.011 0.000 0.237 270 G C -2.826 172.086 174.900 0.021 0.000 1.312 270 G CA -0.250 44.842 45.100 -0.014 0.000 0.896 270 G HN 0.463 nan 8.290 nan 0.000 0.574 271 P HA 0.472 nan 4.420 nan 0.000 0.279 271 P C 0.430 177.855 177.300 0.209 0.000 1.282 271 P CA 0.475 63.635 63.100 0.100 0.000 0.788 271 P CB 0.598 32.341 31.700 0.071 0.000 1.139 272 T N -2.609 112.023 114.554 0.131 0.000 2.944 272 T HA 0.556 4.913 4.350 0.011 0.000 0.284 272 T C 0.068 174.747 174.700 -0.036 0.000 1.010 272 T CA -0.897 61.301 62.100 0.164 0.000 1.025 272 T CB 0.839 69.748 68.868 0.069 0.000 1.079 272 T HN 0.171 nan 8.240 nan 0.000 0.516 273 R N 0.554 120.959 120.500 -0.158 0.000 2.486 273 R HA 0.500 4.847 4.340 0.011 0.000 0.286 273 R C -0.127 176.085 176.300 -0.147 0.000 0.999 273 R CA -0.778 55.137 56.100 -0.308 0.000 0.993 273 R CB 0.874 30.881 30.300 -0.487 0.000 1.084 273 R HN 0.565 nan 8.270 nan 0.000 0.487 274 L N 3.962 125.104 121.223 -0.135 0.000 2.485 274 L HA 0.046 4.393 4.340 0.011 0.000 0.275 274 L C -1.061 175.755 176.870 -0.089 0.000 1.207 274 L CA -1.113 53.672 54.840 -0.091 0.000 0.855 274 L CB 0.434 42.445 42.059 -0.080 0.000 1.114 274 L HN 0.486 nan 8.230 nan 0.000 0.485 275 P HA -0.071 nan 4.420 nan 0.000 0.223 275 P C 0.032 177.295 177.300 -0.062 0.000 1.144 275 P CA 0.915 63.974 63.100 -0.068 0.000 0.783 275 P CB 0.099 31.755 31.700 -0.074 0.000 0.771 276 L N 0.327 121.515 121.223 -0.059 0.000 2.349 276 L HA 0.223 4.570 4.340 0.011 0.000 0.275 276 L C 0.440 177.302 176.870 -0.013 0.000 1.115 276 L CA -0.809 54.004 54.840 -0.046 0.000 0.820 276 L CB 1.063 43.100 42.059 -0.037 0.000 1.135 276 L HN -0.200 nan 8.230 nan 0.000 0.445 277 V N 1.389 121.320 119.914 0.029 0.000 2.581 277 V HA 0.605 4.732 4.120 0.011 0.000 0.303 277 V C -2.426 173.774 176.094 0.176 0.000 1.041 277 V CA -2.406 59.947 62.300 0.089 0.000 0.907 277 V CB 1.240 33.128 31.823 0.109 0.000 0.994 277 V HN 0.537 nan 8.190 nan 0.000 0.442 278 P HA 0.301 nan 4.420 nan 0.000 0.270 278 P C -0.223 177.091 177.300 0.025 0.000 1.227 278 P CA 0.151 63.292 63.100 0.068 0.000 0.788 278 P CB 0.313 32.021 31.700 0.012 0.000 0.926 279 A N 2.611 125.372 122.820 -0.097 0.000 2.401 279 A HA 0.413 4.740 4.320 0.011 0.000 0.259 279 A C -2.052 175.285 177.584 -0.412 0.000 1.103 279 A CA -1.170 50.594 52.037 -0.455 0.000 0.789 279 A CB -1.256 17.573 19.000 -0.284 0.000 1.035 279 A HN 0.406 nan 8.150 nan 0.000 0.491 280 P HA 0.013 nan 4.420 nan 0.000 0.264 280 P C 0.640 177.830 177.300 -0.183 0.000 1.179 280 P CA 0.224 63.145 63.100 -0.297 0.000 0.763 280 P CB 0.582 32.102 31.700 -0.300 0.000 0.806 281 E N 2.443 122.589 120.200 -0.089 0.000 2.085 281 E HA -0.253 4.104 4.350 0.011 0.000 0.194 281 E C 1.658 178.258 176.600 -0.001 0.000 0.994 281 E CA 1.570 57.965 56.400 -0.009 0.000 0.801 281 E CB -0.398 29.325 29.700 0.037 0.000 0.743 281 E HN 0.566 nan 8.360 nan 0.000 0.453 282 E N -0.102 120.080 120.200 -0.029 0.000 2.118 282 E HA -0.239 4.118 4.350 0.011 0.000 0.195 282 E C 1.104 177.676 176.600 -0.047 0.000 0.992 282 E CA 1.615 58.001 56.400 -0.023 0.000 0.804 282 E CB -0.066 29.616 29.700 -0.030 0.000 0.741 282 E HN 0.296 nan 8.360 nan 0.000 0.458 283 D N -0.310 120.031 120.400 -0.098 0.000 2.123 283 D HA -0.119 4.528 4.640 0.011 0.000 0.200 283 D C 2.033 178.252 176.300 -0.136 0.000 0.976 283 D CA 1.142 55.070 54.000 -0.120 0.000 0.831 283 D CB 0.000 40.687 40.800 -0.189 0.000 0.974 283 D HN 0.046 nan 8.370 nan 0.000 0.469 284 V N 1.182 120.994 119.914 -0.170 0.000 2.380 284 V HA -0.324 3.803 4.120 0.011 0.000 0.251 284 V C 2.264 178.195 176.094 -0.271 0.000 1.063 284 V CA 1.926 64.061 62.300 -0.275 0.000 1.055 284 V CB -0.648 30.954 31.823 -0.369 0.000 0.657 284 V HN 0.212 nan 8.190 nan 0.000 0.455 285 K N 1.370 121.727 120.400 -0.073 0.000 2.001 285 K HA -0.248 4.079 4.320 0.011 0.000 0.214 285 K C 2.277 178.848 176.600 -0.048 0.000 1.050 285 K CA 2.247 58.555 56.287 0.034 0.000 0.934 285 K CB -0.558 31.994 32.500 0.086 0.000 0.718 285 K HN 0.311 nan 8.250 nan 0.000 0.443 286 R N 0.219 120.687 120.500 -0.054 0.000 2.073 286 R HA -0.042 4.305 4.340 0.011 0.000 0.234 286 R C 2.408 178.658 176.300 -0.083 0.000 1.134 286 R CA 1.941 58.009 56.100 -0.053 0.000 0.952 286 R CB -0.381 29.895 30.300 -0.041 0.000 0.850 286 R HN 0.368 nan 8.270 nan 0.000 0.433 287 I N 0.614 121.114 120.570 -0.116 0.000 2.163 287 I HA -0.333 3.844 4.170 0.011 0.000 0.243 287 I C 2.263 178.278 176.117 -0.171 0.000 1.085 287 I CA 1.499 62.719 61.300 -0.134 0.000 1.347 287 I CB -0.271 37.635 38.000 -0.158 0.000 1.044 287 I HN 0.247 nan 8.210 nan 0.000 0.408 288 I N 0.445 120.859 120.570 -0.262 0.000 2.394 288 I HA -0.247 3.930 4.170 0.011 0.000 0.251 288 I C 2.494 178.465 176.117 -0.243 0.000 1.136 288 I CA 1.066 62.146 61.300 -0.366 0.000 1.425 288 I CB -0.293 37.298 38.000 -0.682 0.000 1.079 288 I HN 0.149 nan 8.210 nan 0.000 0.425 289 K N 0.957 121.264 120.400 -0.155 0.000 2.217 289 K HA -0.045 4.282 4.320 0.011 0.000 0.202 289 K C 1.738 178.310 176.600 -0.047 0.000 1.051 289 K CA 1.103 57.344 56.287 -0.076 0.000 0.952 289 K CB -0.111 32.365 32.500 -0.039 0.000 0.736 289 K HN 0.093 nan 8.250 nan 0.000 0.453 290 V N -0.544 119.338 119.914 -0.054 0.000 2.446 290 V HA -0.102 4.024 4.120 0.011 0.000 0.244 290 V C 2.049 178.133 176.094 -0.015 0.000 1.039 290 V CA 1.222 63.504 62.300 -0.029 0.000 1.045 290 V CB 0.102 31.905 31.823 -0.032 0.000 0.681 290 V HN 0.061 nan 8.190 nan 0.000 0.459 291 V N 0.341 120.237 119.914 -0.030 0.000 2.278 291 V HA -0.003 4.124 4.120 0.011 0.000 0.238 291 V C 1.314 177.424 176.094 0.028 0.000 1.039 291 V CA 1.372 63.672 62.300 0.000 0.000 1.017 291 V CB -0.187 31.623 31.823 -0.021 0.000 0.657 291 V HN 0.422 nan 8.190 nan 0.000 0.462 292 V N -1.146 118.770 119.914 0.004 0.000 3.596 292 V HA 0.411 4.538 4.120 0.011 0.000 0.288 292 V C 0.212 176.322 176.094 0.027 0.000 1.021 292 V CA -0.309 62.015 62.300 0.040 0.000 1.020 292 V CB 0.769 32.630 31.823 0.064 0.000 1.243 292 V HN 0.374 nan 8.190 nan 0.000 0.433 293 D N 0.741 121.178 120.400 0.062 0.000 3.133 293 D HA 0.415 5.062 4.640 0.011 0.000 0.288 293 D C 0.190 176.535 176.300 0.075 0.000 1.346 293 D CA 0.191 54.224 54.000 0.055 0.000 0.934 293 D CB -0.191 40.648 40.800 0.065 0.000 1.042 293 D HN 0.994 nan 8.370 nan 0.000 0.506 294 G N 0.243 109.068 108.800 0.041 0.000 2.371 294 G HA2 0.332 4.299 3.960 0.011 0.000 0.326 294 G HA3 0.332 4.299 3.960 0.011 0.000 0.326 294 G C -0.399 174.543 174.900 0.070 0.000 1.127 294 G CA -0.595 44.573 45.100 0.113 0.000 0.885 294 G HN 0.097 nan 8.290 nan 0.000 0.477 295 D N 0.791 121.287 120.400 0.159 0.000 2.412 295 D HA 0.121 4.768 4.640 0.011 0.000 0.224 295 D C -1.053 175.376 176.300 0.215 0.000 1.093 295 D CA -0.036 54.041 54.000 0.130 0.000 0.850 295 D CB 1.682 42.535 40.800 0.088 0.000 1.046 295 D HN 0.362 nan 8.370 nan 0.000 0.507 296 Y N 2.333 122.657 120.300 0.041 0.000 2.594 296 Y HA 0.183 4.739 4.550 0.011 0.000 0.342 296 Y C -0.204 175.732 175.900 0.061 0.000 1.010 296 Y CA -0.739 57.417 58.100 0.093 0.000 1.270 296 Y CB 0.365 38.790 38.460 -0.059 0.000 1.125 296 Y HN 0.099 nan 8.280 nan 0.000 0.513 297 E N 5.208 125.251 120.200 -0.262 0.000 1.802 297 E HA 0.349 4.706 4.350 0.011 0.000 0.265 297 E C 0.426 176.746 176.600 -0.467 0.000 1.168 297 E CA -0.075 56.163 56.400 -0.271 0.000 1.033 297 E CB 0.000 29.622 29.700 -0.130 0.000 1.095 297 E HN 0.736 nan 8.360 nan 0.000 0.436 298 A N 0.000 122.457 122.820 -0.605 0.000 2.254 298 A HA 0.000 4.327 4.320 0.011 0.000 0.244 298 A CA 0.000 51.755 52.037 -0.470 0.000 0.836 298 A CB 0.000 18.912 19.000 -0.146 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486