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 2vyv_1_A DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLDADYM AYMLKYDSTH DATA SEQUENCE GRFDGTVEVK DGHLIVNGKK IRVTAERDPA NLKWDEVGVD VVAEATGLFL DATA SEQUENCE TDETARKHIT AGAKKVVMTG PSKDNTPMFV KGANFDKYAG QDIVSNASXT DATA SEQUENCE TNCLAPLAKV INDNFGIIEG LMTTVHATTA TQKTVDGPSH KDWRGGRGAS DATA SEQUENCE QNIIPSSTGA AKAVGKVLPE LNGKLTGMAF RVPTPNVSVV DLTVRLEKAA DATA SEQUENCE TYEQIKAAVK AAAEGEMKGV LGYTEDDVVS TDFNGEVXTS VFDAKAGIAL DATA SEQUENCE NDNFVKLVSW YDNETGYSNK VLDLIAHISK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.678 174.700 -0.037 0.000 1.109 0 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 0 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 1 I N 2.166 122.708 120.570 -0.047 0.000 2.533 1 I HA 0.248 4.417 4.170 -0.003 0.000 0.284 1 I C 0.593 176.675 176.117 -0.057 0.000 1.109 1 I CA -0.159 61.106 61.300 -0.058 0.000 1.412 1 I CB 0.504 38.461 38.000 -0.072 0.000 1.396 1 I HN 0.473 nan 8.210 nan 0.000 0.543 2 K N 5.567 125.933 120.400 -0.057 0.000 2.234 2 K HA 0.567 4.886 4.320 -0.003 0.000 0.277 2 K C -1.020 175.529 176.600 -0.085 0.000 1.038 2 K CA -0.472 55.784 56.287 -0.052 0.000 0.888 2 K CB 1.721 34.203 32.500 -0.030 0.000 1.091 2 K HN 0.311 nan 8.250 nan 0.000 0.467 3 V N 1.819 121.683 119.914 -0.083 0.000 2.555 3 V HA 0.590 4.708 4.120 -0.003 0.000 0.302 3 V C 0.241 176.256 176.094 -0.131 0.000 1.038 3 V CA -0.949 61.273 62.300 -0.130 0.000 0.887 3 V CB 1.991 33.755 31.823 -0.098 0.000 0.991 3 V HN 0.901 nan 8.190 nan 0.000 0.434 4 G N 3.640 112.253 108.800 -0.312 0.000 2.415 4 G HA2 0.736 4.694 3.960 -0.003 0.000 0.327 4 G HA3 0.736 4.694 3.960 -0.003 0.000 0.327 4 G C -0.992 173.728 174.900 -0.299 0.000 1.182 4 G CA -0.554 44.316 45.100 -0.383 0.000 0.924 4 G HN 0.604 nan 8.290 nan 0.000 0.470 5 I N 1.805 122.381 120.570 0.011 0.000 2.336 5 I HA 0.195 4.363 4.170 -0.003 0.000 0.292 5 I C -0.393 175.870 176.117 0.243 0.000 0.991 5 I CA -0.802 60.563 61.300 0.108 0.000 1.227 5 I CB 1.875 40.011 38.000 0.225 0.000 1.366 5 I HN 0.301 nan 8.210 nan 0.000 0.466 6 N N 4.664 123.500 118.700 0.227 0.000 2.444 6 N HA 0.586 5.324 4.740 -0.003 0.000 0.262 6 N C -0.346 175.339 175.510 0.292 0.000 0.974 6 N CA 0.180 53.443 53.050 0.355 0.000 0.933 6 N CB 1.336 40.114 38.487 0.485 0.000 1.137 6 N HN 0.831 nan 8.380 nan 0.000 0.498 7 G N 2.858 111.826 108.800 0.279 0.000 3.405 7 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.676 7 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.676 7 G C -0.702 174.363 174.900 0.275 0.000 1.039 7 G CA -0.720 44.522 45.100 0.237 0.000 0.855 7 G HN 0.505 nan 8.290 nan 0.000 0.443 8 F N 4.013 123.993 119.950 0.049 0.000 2.987 8 F HA 0.536 5.061 4.527 -0.003 0.000 0.302 8 F C 1.189 176.984 175.800 -0.008 0.000 1.221 8 F CA -0.276 57.728 58.000 0.007 0.000 1.307 8 F CB -0.067 38.906 39.000 -0.044 0.000 1.108 8 F HN 0.657 nan 8.300 nan 0.000 0.521 9 G N 0.726 109.511 108.800 -0.024 0.000 2.582 9 G HA2 0.133 4.091 3.960 -0.003 0.000 0.232 9 G HA3 0.133 4.091 3.960 -0.003 0.000 0.232 9 G C 1.074 175.901 174.900 -0.122 0.000 1.458 9 G CA -0.355 44.702 45.100 -0.071 0.000 1.062 9 G HN 0.102 nan 8.290 nan 0.000 0.566 10 R N -0.793 119.677 120.500 -0.050 0.000 2.096 10 R HA -0.080 4.258 4.340 -0.003 0.000 0.240 10 R C 2.437 178.743 176.300 0.010 0.000 1.139 10 R CA 0.907 56.996 56.100 -0.018 0.000 0.952 10 R CB -0.950 29.366 30.300 0.026 0.000 0.854 10 R HN 0.408 nan 8.270 nan 0.000 0.436 11 I N -0.220 120.377 120.570 0.045 0.000 2.233 11 I HA -0.076 4.092 4.170 -0.003 0.000 0.243 11 I C 2.436 178.608 176.117 0.090 0.000 1.093 11 I CA 1.429 62.789 61.300 0.101 0.000 1.380 11 I CB -1.895 36.194 38.000 0.148 0.000 1.067 11 I HN 0.200 nan 8.210 nan 0.000 0.413 12 G N 1.098 109.943 108.800 0.075 0.000 2.476 12 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.218 12 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.218 12 G C 1.900 176.836 174.900 0.061 0.000 1.164 12 G CA 0.533 45.709 45.100 0.127 0.000 0.768 12 G HN 0.329 nan 8.290 nan 0.000 0.560 13 R N -0.512 119.837 120.500 -0.251 0.000 2.119 13 R HA 0.109 4.448 4.340 -0.003 0.000 0.222 13 R C 2.421 178.706 176.300 -0.025 0.000 1.088 13 R CA 0.534 56.384 56.100 -0.416 0.000 0.984 13 R CB -0.165 29.715 30.300 -0.699 0.000 0.884 13 R HN 0.304 nan 8.270 nan 0.000 0.447 14 I N 0.302 120.879 120.570 0.011 0.000 2.333 14 I HA -0.142 4.026 4.170 -0.003 0.000 0.246 14 I C 2.398 178.566 176.117 0.085 0.000 1.106 14 I CA 0.897 62.222 61.300 0.042 0.000 1.411 14 I CB -0.914 37.089 38.000 0.004 0.000 1.082 14 I HN -0.110 nan 8.210 nan 0.000 0.420 15 V N 1.275 121.254 119.914 0.109 0.000 2.282 15 V HA -0.345 3.774 4.120 -0.003 0.000 0.249 15 V C 2.445 178.623 176.094 0.139 0.000 1.057 15 V CA 2.158 64.524 62.300 0.111 0.000 1.032 15 V CB -0.872 31.024 31.823 0.121 0.000 0.645 15 V HN 0.284 nan 8.190 nan 0.000 0.447 16 F N 0.948 120.952 119.950 0.090 0.000 2.065 16 F HA -0.238 4.287 4.527 -0.003 0.000 0.298 16 F C 2.668 178.537 175.800 0.116 0.000 1.112 16 F CA 2.042 60.116 58.000 0.123 0.000 1.212 16 F CB -0.261 38.871 39.000 0.221 0.000 0.975 16 F HN -0.038 nan 8.300 nan 0.000 0.476 17 R N 0.038 120.707 120.500 0.281 0.000 2.091 17 R HA -0.169 4.169 4.340 -0.003 0.000 0.238 17 R C 2.425 178.768 176.300 0.073 0.000 1.136 17 R CA 1.314 57.563 56.100 0.248 0.000 0.959 17 R CB -0.948 29.508 30.300 0.261 0.000 0.856 17 R HN 0.422 nan 8.270 nan 0.000 0.437 18 A N 1.203 124.042 122.820 0.032 0.000 1.933 18 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 18 A C 2.350 179.909 177.584 -0.041 0.000 1.175 18 A CA 1.569 53.602 52.037 -0.006 0.000 0.628 18 A CB -0.545 18.455 19.000 -0.001 0.000 0.814 18 A HN 0.400 nan 8.150 nan 0.000 0.444 19 A N -1.018 121.754 122.820 -0.079 0.000 2.019 19 A HA -0.160 4.159 4.320 -0.003 0.000 0.219 19 A C 1.996 179.493 177.584 -0.145 0.000 1.164 19 A CA 1.591 53.555 52.037 -0.122 0.000 0.644 19 A CB -0.374 18.528 19.000 -0.164 0.000 0.805 19 A HN 0.494 nan 8.150 nan 0.000 0.449 20 Q N 0.158 119.863 119.800 -0.159 0.000 2.224 20 Q HA -0.074 4.264 4.340 -0.003 0.000 0.203 20 Q C 1.269 177.235 176.000 -0.057 0.000 0.970 20 Q CA 1.293 57.034 55.803 -0.103 0.000 0.865 20 Q CB -0.293 28.440 28.738 -0.008 0.000 0.922 20 Q HN 0.718 nan 8.270 nan 0.000 0.445 21 K N 0.499 120.870 120.400 -0.049 0.000 2.444 21 K HA 0.124 4.442 4.320 -0.003 0.000 0.193 21 K C 0.250 176.828 176.600 -0.035 0.000 1.024 21 K CA 0.065 56.329 56.287 -0.039 0.000 1.077 21 K CB 0.484 32.964 32.500 -0.032 0.000 0.833 21 K HN 0.025 nan 8.250 nan 0.000 0.517 22 R N -0.242 120.233 120.500 -0.043 0.000 2.778 22 R HA 0.150 4.488 4.340 -0.003 0.000 0.277 22 R C 0.875 177.151 176.300 -0.039 0.000 0.977 22 R CA -0.265 55.813 56.100 -0.037 0.000 0.950 22 R CB 1.600 31.877 30.300 -0.038 0.000 1.165 22 R HN -0.021 nan 8.270 nan 0.000 0.474 23 S N -0.365 115.316 115.700 -0.031 0.000 2.497 23 S HA -0.094 4.375 4.470 -0.003 0.000 0.221 23 S C 1.201 175.782 174.600 -0.031 0.000 1.037 23 S CA 0.472 58.654 58.200 -0.029 0.000 0.920 23 S CB 0.080 63.267 63.200 -0.022 0.000 0.800 23 S HN 0.750 nan 8.310 nan 0.000 0.505 24 D N 1.716 122.097 120.400 -0.031 0.000 2.219 24 D HA -0.017 4.622 4.640 -0.003 0.000 0.205 24 D C 0.630 176.904 176.300 -0.043 0.000 0.970 24 D CA 0.609 54.589 54.000 -0.034 0.000 0.851 24 D CB -0.217 40.563 40.800 -0.032 0.000 0.943 24 D HN 0.485 nan 8.370 nan 0.000 0.488 25 I N 0.822 121.362 120.570 -0.049 0.000 2.465 25 I HA 0.237 4.405 4.170 -0.003 0.000 0.291 25 I C -0.598 175.480 176.117 -0.065 0.000 1.014 25 I CA -0.962 60.303 61.300 -0.058 0.000 1.093 25 I CB 2.046 40.008 38.000 -0.064 0.000 1.267 25 I HN -0.057 nan 8.210 nan 0.000 0.431 26 E N 6.946 127.110 120.200 -0.059 0.000 2.224 26 E HA 0.465 4.813 4.350 -0.003 0.000 0.265 26 E C -1.246 175.325 176.600 -0.047 0.000 0.878 26 E CA -0.865 55.499 56.400 -0.060 0.000 0.759 26 E CB 2.020 31.697 29.700 -0.037 0.000 1.164 26 E HN 0.260 nan 8.360 nan 0.000 0.414 27 I N 4.817 125.351 120.570 -0.059 0.000 2.421 27 I HA -0.043 4.125 4.170 -0.003 0.000 0.291 27 I C 1.284 177.449 176.117 0.081 0.000 1.089 27 I CA -0.327 60.987 61.300 0.024 0.000 1.354 27 I CB 0.563 38.615 38.000 0.087 0.000 1.413 27 I HN 0.748 nan 8.210 nan 0.000 0.513 28 V N 3.862 123.821 119.914 0.075 0.000 2.949 28 V HA 0.568 4.686 4.120 -0.003 0.000 0.245 28 V C 0.757 176.924 176.094 0.123 0.000 1.086 28 V CA 0.560 62.910 62.300 0.084 0.000 1.097 28 V CB 0.145 32.005 31.823 0.062 0.000 0.762 28 V HN 0.691 nan 8.190 nan 0.000 0.470 29 A N -0.155 122.765 122.820 0.167 0.000 2.539 29 A HA 0.879 5.197 4.320 -0.003 0.000 0.296 29 A C -1.158 176.565 177.584 0.233 0.000 1.073 29 A CA -0.632 51.542 52.037 0.228 0.000 0.700 29 A CB 1.804 21.053 19.000 0.416 0.000 1.296 29 A HN 0.342 nan 8.150 nan 0.000 0.405 30 I N 1.200 121.850 120.570 0.134 0.000 2.569 30 I HA 0.361 4.529 4.170 -0.003 0.000 0.290 30 I C -0.777 175.366 176.117 0.044 0.000 1.088 30 I CA -0.557 60.765 61.300 0.037 0.000 1.047 30 I CB 2.584 40.389 38.000 -0.325 0.000 1.237 30 I HN 0.715 nan 8.210 nan 0.000 0.421 31 N N 3.991 122.777 118.700 0.143 0.000 2.314 31 N HA 0.530 5.268 4.740 -0.003 0.000 0.294 31 N C -1.599 173.986 175.510 0.125 0.000 1.029 31 N CA -0.267 52.844 53.050 0.103 0.000 0.845 31 N CB 1.798 40.367 38.487 0.136 0.000 1.321 31 N HN 0.628 nan 8.380 nan 0.000 0.481 32 D N 1.719 122.169 120.400 0.082 0.000 2.838 32 D HA 0.307 4.945 4.640 -0.003 0.000 0.334 32 D C -1.137 175.215 176.300 0.087 0.000 1.315 32 D CA -0.325 53.743 54.000 0.113 0.000 0.917 32 D CB 0.943 41.821 40.800 0.130 0.000 1.435 32 D HN 0.411 nan 8.370 nan 0.000 0.517 33 L N 1.810 123.091 121.223 0.096 0.000 2.956 33 L HA 0.453 4.792 4.340 -0.003 0.000 0.232 33 L C -0.609 176.323 176.870 0.104 0.000 1.291 33 L CA -0.066 54.826 54.840 0.087 0.000 1.122 33 L CB -0.124 41.988 42.059 0.088 0.000 1.461 33 L HN 0.061 nan 8.230 nan 0.000 0.470 34 L N -1.366 119.916 121.223 0.098 0.000 2.466 34 L HA 0.495 4.833 4.340 -0.003 0.000 0.258 34 L C -0.763 176.171 176.870 0.107 0.000 0.973 34 L CA -1.076 53.850 54.840 0.144 0.000 0.826 34 L CB 2.412 44.552 42.059 0.136 0.000 1.372 34 L HN 0.026 nan 8.230 nan 0.000 0.409 35 D N 0.750 121.238 120.400 0.146 0.000 2.368 35 D HA 0.156 4.794 4.640 -0.003 0.000 0.240 35 D C 0.860 177.210 176.300 0.084 0.000 1.169 35 D CA 0.239 54.298 54.000 0.099 0.000 0.906 35 D CB 1.472 42.332 40.800 0.101 0.000 1.187 35 D HN 0.682 nan 8.370 nan 0.000 0.435 36 A N 1.999 124.840 122.820 0.035 0.000 1.940 36 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 36 A C 1.584 179.190 177.584 0.038 0.000 1.176 36 A CA 1.970 54.009 52.037 0.003 0.000 0.631 36 A CB -0.392 18.597 19.000 -0.017 0.000 0.814 36 A HN 0.676 nan 8.150 nan 0.000 0.446 37 D N -2.055 118.389 120.400 0.074 0.000 2.183 37 D HA -0.181 4.457 4.640 -0.003 0.000 0.203 37 D C 1.708 178.141 176.300 0.222 0.000 0.969 37 D CA 1.169 55.233 54.000 0.107 0.000 0.842 37 D CB -0.686 40.157 40.800 0.073 0.000 0.957 37 D HN 0.453 nan 8.370 nan 0.000 0.484 38 Y N 1.231 121.574 120.300 0.072 0.000 2.263 38 Y HA 0.081 4.629 4.550 -0.003 0.000 0.292 38 Y C 2.351 178.367 175.900 0.193 0.000 1.130 38 Y CA 0.783 58.962 58.100 0.130 0.000 1.179 38 Y CB -0.392 38.123 38.460 0.091 0.000 0.998 38 Y HN -0.133 nan 8.280 nan 0.000 0.532 39 M N -0.666 119.002 119.600 0.114 0.000 2.117 39 M HA -0.212 4.266 4.480 -0.003 0.000 0.262 39 M C 2.432 178.781 176.300 0.082 0.000 1.065 39 M CA 1.732 57.060 55.300 0.046 0.000 1.114 39 M CB -0.696 31.822 32.600 -0.137 0.000 1.361 39 M HN 0.324 nan 8.290 nan 0.000 0.408 40 A N -0.255 122.605 122.820 0.066 0.000 1.908 40 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 40 A C 2.018 179.667 177.584 0.110 0.000 1.181 40 A CA 1.697 53.760 52.037 0.043 0.000 0.627 40 A CB -1.167 17.869 19.000 0.060 0.000 0.818 40 A HN 0.593 nan 8.150 nan 0.000 0.445 41 Y N 0.142 120.516 120.300 0.123 0.000 2.145 41 Y HA -0.194 4.353 4.550 -0.004 0.000 0.286 41 Y C 2.285 178.295 175.900 0.183 0.000 1.145 41 Y CA 2.211 60.443 58.100 0.220 0.000 1.148 41 Y CB -0.344 38.309 38.460 0.321 0.000 0.981 41 Y HN 0.289 nan 8.280 nan 0.000 0.507 42 M N -1.050 118.547 119.600 -0.005 0.000 2.229 42 M HA -0.118 4.360 4.480 -0.003 0.000 0.264 42 M C 2.031 178.220 176.300 -0.186 0.000 1.063 42 M CA 1.268 56.469 55.300 -0.166 0.000 1.114 42 M CB -0.274 32.218 32.600 -0.180 0.000 1.387 42 M HN 0.401 nan 8.290 nan 0.000 0.420 43 L N 0.512 121.663 121.223 -0.120 0.000 2.023 43 L HA -0.111 4.227 4.340 -0.003 0.000 0.205 43 L C 2.307 179.070 176.870 -0.177 0.000 1.073 43 L CA 1.868 56.599 54.840 -0.181 0.000 0.745 43 L CB -0.465 41.448 42.059 -0.242 0.000 0.900 43 L HN 0.097 nan 8.230 nan 0.000 0.435 44 K N -1.326 118.948 120.400 -0.211 0.000 2.074 44 K HA -0.175 4.143 4.320 -0.003 0.000 0.209 44 K C -0.370 175.952 176.600 -0.463 0.000 1.048 44 K CA 1.381 57.464 56.287 -0.341 0.000 0.926 44 K CB -0.127 32.047 32.500 -0.544 0.000 0.713 44 K HN 0.202 nan 8.250 nan 0.000 0.444 45 Y N -0.226 119.982 120.300 -0.153 0.000 2.376 45 Y HA 0.288 4.837 4.550 -0.001 0.000 0.340 45 Y C -0.535 175.277 175.900 -0.146 0.000 0.965 45 Y CA -1.253 56.755 58.100 -0.153 0.000 1.078 45 Y CB 1.730 40.026 38.460 -0.274 0.000 1.193 45 Y HN -0.102 nan 8.280 nan 0.000 0.452 46 D N 1.010 121.469 120.400 0.098 0.000 2.863 46 D HA 0.223 4.861 4.640 -0.003 0.000 0.245 46 D C -0.026 176.295 176.300 0.036 0.000 1.211 46 D CA -0.116 53.913 54.000 0.050 0.000 0.888 46 D CB 2.198 43.050 40.800 0.087 0.000 1.483 46 D HN 0.566 nan 8.370 nan 0.000 0.533 47 S N 1.316 117.015 115.700 -0.001 0.000 2.402 47 S HA -0.093 4.375 4.470 -0.003 0.000 0.229 47 S C 1.706 176.264 174.600 -0.070 0.000 1.021 47 S CA 1.159 59.347 58.200 -0.020 0.000 0.974 47 S CB 0.238 63.427 63.200 -0.019 0.000 0.800 47 S HN 0.553 nan 8.310 nan 0.000 0.484 48 T N 0.248 114.713 114.554 -0.149 0.000 2.939 48 T HA 0.070 4.418 4.350 -0.003 0.000 0.254 48 T C 1.040 175.502 174.700 -0.396 0.000 1.041 48 T CA 0.677 62.572 62.100 -0.341 0.000 1.142 48 T CB -0.092 68.432 68.868 -0.572 0.000 0.874 48 T HN 0.425 nan 8.240 nan 0.000 0.452 49 H N 0.214 119.297 119.070 0.021 0.000 2.784 49 H HA 0.466 5.020 4.556 -0.002 0.000 0.273 49 H C 1.390 176.738 175.328 0.032 0.000 1.112 49 H CA 0.365 56.429 56.048 0.026 0.000 1.162 49 H CB 0.207 29.990 29.762 0.035 0.000 1.586 49 H HN 0.494 nan 8.280 nan 0.000 0.548 50 G N 1.688 110.551 108.800 0.104 0.000 2.741 50 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.222 50 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.222 50 G C -0.331 174.631 174.900 0.103 0.000 1.364 50 G CA -0.817 44.337 45.100 0.090 0.000 0.866 50 G HN 0.316 nan 8.290 nan 0.000 0.555 51 R N -0.895 119.654 120.500 0.082 0.000 2.594 51 R HA 0.348 4.686 4.340 -0.003 0.000 0.272 51 R C 0.461 176.799 176.300 0.064 0.000 1.074 51 R CA -0.351 55.775 56.100 0.044 0.000 1.105 51 R CB 0.439 30.747 30.300 0.013 0.000 1.008 51 R HN 0.483 nan 8.270 nan 0.000 0.472 52 F N 2.303 122.203 119.950 -0.083 0.000 2.602 52 F HA -0.099 4.426 4.527 -0.004 0.000 0.385 52 F C 0.514 176.301 175.800 -0.021 0.000 1.063 52 F CA -0.264 57.717 58.000 -0.031 0.000 1.233 52 F CB 0.182 39.165 39.000 -0.028 0.000 1.067 52 F HN 0.424 nan 8.300 nan 0.000 0.564 53 D N 4.827 124.798 120.400 -0.715 0.000 2.416 53 D HA 0.480 5.118 4.640 -0.003 0.000 0.240 53 D C 0.219 175.989 176.300 -0.884 0.000 1.250 53 D CA 1.139 54.785 54.000 -0.591 0.000 0.967 53 D CB -0.290 40.285 40.800 -0.375 0.000 1.059 53 D HN 0.926 nan 8.370 nan 0.000 0.512 54 G N 1.635 110.123 108.800 -0.520 0.000 2.340 54 G HA2 0.245 4.203 3.960 -0.003 0.000 0.282 54 G HA3 0.245 4.203 3.960 -0.003 0.000 0.282 54 G C -0.522 174.449 174.900 0.118 0.000 1.312 54 G CA -0.308 44.650 45.100 -0.236 0.000 0.942 54 G HN 0.611 nan 8.290 nan 0.000 0.495 55 T N -2.432 112.272 114.554 0.250 0.000 2.902 55 T HA 0.815 5.163 4.350 -0.003 0.000 0.283 55 T C -0.363 174.502 174.700 0.274 0.000 1.009 55 T CA -0.118 62.114 62.100 0.220 0.000 1.051 55 T CB 1.738 70.685 68.868 0.131 0.000 0.999 55 T HN 2.215 nan 8.240 nan 0.000 0.474 56 V N 0.975 120.985 119.914 0.159 0.000 2.817 56 V HA 0.766 4.884 4.120 -0.003 0.000 0.303 56 V C -1.685 174.440 176.094 0.052 0.000 1.151 56 V CA -0.426 61.921 62.300 0.078 0.000 0.929 56 V CB 1.796 33.603 31.823 -0.026 0.000 1.030 56 V HN 1.182 nan 8.190 nan 0.000 0.427 57 E N 3.287 123.511 120.200 0.040 0.000 2.430 57 E HA 0.679 5.027 4.350 -0.003 0.000 0.279 57 E C -1.845 174.758 176.600 0.005 0.000 1.003 57 E CA -0.748 55.670 56.400 0.030 0.000 0.801 57 E CB 2.783 32.504 29.700 0.036 0.000 1.313 57 E HN 0.606 nan 8.360 nan 0.000 0.459 58 V N 1.891 121.797 119.914 -0.014 0.000 2.513 58 V HA 0.519 4.637 4.120 -0.003 0.000 0.299 58 V C -0.595 175.431 176.094 -0.113 0.000 1.035 58 V CA -0.408 61.854 62.300 -0.063 0.000 0.889 58 V CB 1.702 33.500 31.823 -0.041 0.000 0.988 58 V HN 0.506 nan 8.190 nan 0.000 0.440 59 K N 3.497 123.740 120.400 -0.263 0.000 2.565 59 K HA 0.252 4.570 4.320 -0.003 0.000 0.251 59 K C -0.662 175.535 176.600 -0.672 0.000 0.956 59 K CA -0.480 55.618 56.287 -0.315 0.000 0.809 59 K CB 1.487 33.881 32.500 -0.177 0.000 1.267 59 K HN 0.730 nan 8.250 nan 0.000 0.438 60 D N 3.168 123.369 120.400 -0.332 0.000 2.737 60 D HA -0.191 4.447 4.640 -0.003 0.000 0.233 60 D C 0.494 176.663 176.300 -0.218 0.000 1.155 60 D CA 1.998 55.869 54.000 -0.214 0.000 0.667 60 D CB -0.839 39.962 40.800 0.001 0.000 1.060 60 D HN 1.147 nan 8.370 nan 0.000 0.427 61 G N 0.451 109.121 108.800 -0.216 0.000 2.176 61 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.252 61 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.252 61 G C 0.014 174.899 174.900 -0.025 0.000 1.024 61 G CA 1.067 46.116 45.100 -0.085 0.000 0.755 61 G HN 0.943 nan 8.290 nan 0.000 0.507 62 H N -2.788 116.277 119.070 -0.008 0.000 2.961 62 H HA 0.750 5.304 4.556 -0.003 0.000 0.371 62 H C -0.074 175.243 175.328 -0.018 0.000 1.190 62 H CA -1.530 54.507 56.048 -0.017 0.000 1.138 62 H CB 0.900 30.657 29.762 -0.008 0.000 1.816 62 H HN 0.150 nan 8.280 nan 0.000 0.551 63 L N 1.828 123.106 121.223 0.091 0.000 2.439 63 L HA 0.212 4.550 4.340 -0.003 0.000 0.269 63 L C -0.351 176.589 176.870 0.116 0.000 1.179 63 L CA -0.567 54.293 54.840 0.034 0.000 0.828 63 L CB 0.531 42.559 42.059 -0.051 0.000 1.106 63 L HN 0.572 nan 8.230 nan 0.000 0.467 64 I N 4.108 124.727 120.570 0.083 0.000 2.437 64 I HA 0.246 4.414 4.170 -0.003 0.000 0.279 64 I C -0.374 175.806 176.117 0.104 0.000 1.028 64 I CA -0.323 61.042 61.300 0.109 0.000 1.142 64 I CB 1.378 39.438 38.000 0.100 0.000 1.266 64 I HN 0.129 nan 8.210 nan 0.000 0.461 65 V N 6.822 126.821 119.914 0.142 0.000 2.357 65 V HA 0.370 4.488 4.120 -0.003 0.000 0.284 65 V C 0.520 176.746 176.094 0.219 0.000 1.018 65 V CA -0.665 61.753 62.300 0.195 0.000 0.841 65 V CB 1.076 33.081 31.823 0.304 0.000 0.991 65 V HN 0.758 nan 8.190 nan 0.000 0.437 66 N N 4.276 123.119 118.700 0.239 0.000 2.727 66 N HA -0.225 4.513 4.740 -0.003 0.000 0.249 66 N C 1.254 176.832 175.510 0.114 0.000 1.048 66 N CA 1.415 54.569 53.050 0.174 0.000 0.714 66 N CB -1.011 37.577 38.487 0.168 0.000 0.959 66 N HN 1.487 nan 8.380 nan 0.000 0.544 67 G N -1.421 107.443 108.800 0.107 0.000 2.184 67 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.264 67 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.264 67 G C 0.046 174.993 174.900 0.079 0.000 0.975 67 G CA 0.976 46.126 45.100 0.083 0.000 0.642 67 G HN 0.531 nan 8.290 nan 0.000 0.536 68 K N 0.439 120.894 120.400 0.091 0.000 2.206 68 K HA 0.435 4.753 4.320 -0.003 0.000 0.264 68 K C 0.290 176.947 176.600 0.096 0.000 0.967 68 K CA -0.730 55.605 56.287 0.079 0.000 0.844 68 K CB 1.486 34.028 32.500 0.070 0.000 1.099 68 K HN 0.221 nan 8.250 nan 0.000 0.441 69 K N 4.820 125.263 120.400 0.072 0.000 2.349 69 K HA 0.107 4.425 4.320 -0.003 0.000 0.289 69 K C -0.510 176.125 176.600 0.058 0.000 1.064 69 K CA -0.279 56.050 56.287 0.071 0.000 0.947 69 K CB 0.387 32.867 32.500 -0.033 0.000 1.007 69 K HN 0.390 nan 8.250 nan 0.000 0.478 70 I N 4.576 125.201 120.570 0.091 0.000 2.336 70 I HA 0.274 4.442 4.170 -0.003 0.000 0.292 70 I C 0.559 176.707 176.117 0.051 0.000 0.991 70 I CA -0.631 60.715 61.300 0.077 0.000 1.227 70 I CB 1.149 39.199 38.000 0.083 0.000 1.366 70 I HN 0.737 nan 8.210 nan 0.000 0.466 71 R N 4.539 125.062 120.500 0.039 0.000 2.491 71 R HA 0.472 4.810 4.340 -0.003 0.000 0.283 71 R C -1.249 175.057 176.300 0.010 0.000 1.072 71 R CA -0.196 55.920 56.100 0.027 0.000 1.048 71 R CB 0.883 31.198 30.300 0.025 0.000 0.983 71 R HN 0.456 nan 8.270 nan 0.000 0.450 72 V N 4.262 124.176 119.914 0.001 0.000 2.487 72 V HA 0.358 4.476 4.120 -0.003 0.000 0.298 72 V C -0.076 175.998 176.094 -0.035 0.000 1.028 72 V CA -0.499 61.776 62.300 -0.040 0.000 0.860 72 V CB 1.869 33.661 31.823 -0.052 0.000 0.991 72 V HN 1.040 nan 8.190 nan 0.000 0.427 73 T N 1.418 115.940 114.554 -0.054 0.000 2.901 73 T HA 0.833 5.181 4.350 -0.003 0.000 0.293 73 T C -0.252 174.422 174.700 -0.043 0.000 1.084 73 T CA -0.324 61.737 62.100 -0.066 0.000 1.008 73 T CB 2.335 71.122 68.868 -0.135 0.000 1.170 73 T HN 0.951 nan 8.240 nan 0.000 0.509 74 A N 1.078 123.877 122.820 -0.034 0.000 2.992 74 A HA 0.519 4.837 4.320 -0.003 0.000 0.263 74 A C -0.103 177.480 177.584 -0.002 0.000 0.928 74 A CA -0.612 51.423 52.037 -0.002 0.000 1.061 74 A CB 0.097 19.105 19.000 0.013 0.000 1.173 74 A HN 0.652 nan 8.150 nan 0.000 0.482 75 E N 0.260 120.446 120.200 -0.023 0.000 2.227 75 E HA 0.245 4.593 4.350 -0.003 0.000 0.282 75 E C 0.570 177.187 176.600 0.030 0.000 1.015 75 E CA -0.390 55.995 56.400 -0.024 0.000 0.823 75 E CB 1.665 31.312 29.700 -0.089 0.000 1.081 75 E HN 0.505 nan 8.360 nan 0.000 0.396 76 R N 1.138 121.665 120.500 0.044 0.000 2.161 76 R HA -0.042 4.296 4.340 -0.003 0.000 0.213 76 R C 0.121 176.492 176.300 0.118 0.000 1.055 76 R CA 0.561 56.721 56.100 0.100 0.000 0.996 76 R CB 0.443 30.793 30.300 0.084 0.000 0.901 76 R HN 0.368 nan 8.270 nan 0.000 0.456 77 D N -0.408 120.005 120.400 0.021 0.000 2.349 77 D HA 0.138 4.776 4.640 -0.003 0.000 0.232 77 D C -1.972 174.235 176.300 -0.155 0.000 1.071 77 D CA -2.482 51.483 54.000 -0.058 0.000 0.832 77 D CB 1.964 42.731 40.800 -0.055 0.000 1.086 77 D HN -0.132 nan 8.370 nan 0.000 0.504 78 P HA -0.097 nan 4.420 nan 0.000 0.219 78 P C 0.940 178.072 177.300 -0.280 0.000 1.146 78 P CA 0.944 63.815 63.100 -0.382 0.000 0.808 78 P CB 0.237 31.394 31.700 -0.904 0.000 0.779 79 A N -0.293 122.382 122.820 -0.242 0.000 2.070 79 A HA -0.158 4.161 4.320 -0.003 0.000 0.220 79 A C 1.806 179.313 177.584 -0.130 0.000 1.159 79 A CA 1.431 53.379 52.037 -0.150 0.000 0.656 79 A CB -1.081 17.847 19.000 -0.120 0.000 0.800 79 A HN 0.148 nan 8.150 nan 0.000 0.453 80 N N -0.285 118.325 118.700 -0.150 0.000 2.322 80 N HA 0.152 4.890 4.740 -0.003 0.000 0.194 80 N C 0.943 176.327 175.510 -0.211 0.000 1.126 80 N CA 0.223 53.188 53.050 -0.141 0.000 0.845 80 N CB 0.110 38.532 38.487 -0.108 0.000 0.976 80 N HN 0.482 nan 8.380 nan 0.000 0.475 81 L N 0.503 121.533 121.223 -0.322 0.000 2.492 81 L HA 0.095 4.433 4.340 -0.003 0.000 0.223 81 L C 0.419 176.921 176.870 -0.615 0.000 1.132 81 L CA 0.223 54.704 54.840 -0.598 0.000 0.850 81 L CB -0.190 41.263 42.059 -1.009 0.000 0.966 81 L HN 0.044 nan 8.230 nan 0.000 0.454 82 K N -1.143 119.057 120.400 -0.333 0.000 3.035 82 K HA -0.253 4.066 4.320 -0.003 0.000 0.262 82 K C 0.503 177.049 176.600 -0.090 0.000 1.024 82 K CA 0.681 56.867 56.287 -0.167 0.000 0.748 82 K CB -1.854 30.566 32.500 -0.135 0.000 1.247 82 K HN 0.419 nan 8.250 nan 0.000 0.482 83 W N 1.425 122.740 121.300 0.024 0.000 2.341 83 W HA -0.222 4.436 4.660 -0.003 0.000 0.283 83 W C 2.101 178.626 176.519 0.011 0.000 1.215 83 W CA 1.006 58.365 57.345 0.023 0.000 1.211 83 W CB -0.214 29.268 29.460 0.037 0.000 1.131 83 W HN 0.448 nan 8.180 nan 0.000 0.552 84 D N 0.508 121.041 120.400 0.222 0.000 2.218 84 D HA -0.206 4.432 4.640 -0.003 0.000 0.204 84 D C 1.312 177.663 176.300 0.085 0.000 0.976 84 D CA 1.439 55.515 54.000 0.127 0.000 0.853 84 D CB -0.984 39.867 40.800 0.085 0.000 0.939 84 D HN 0.327 nan 8.370 nan 0.000 0.481 85 E N 0.153 120.392 120.200 0.066 0.000 2.204 85 E HA -0.085 4.263 4.350 -0.003 0.000 0.194 85 E C 2.039 178.667 176.600 0.047 0.000 0.989 85 E CA 1.188 57.610 56.400 0.037 0.000 0.824 85 E CB 0.158 29.863 29.700 0.007 0.000 0.756 85 E HN 0.427 nan 8.360 nan 0.000 0.477 86 V N -3.231 116.736 119.914 0.089 0.000 3.621 86 V HA 0.396 4.514 4.120 -0.003 0.000 0.285 86 V C 1.182 177.328 176.094 0.087 0.000 1.346 86 V CA 0.274 62.629 62.300 0.092 0.000 1.104 86 V CB -0.072 31.834 31.823 0.137 0.000 0.913 86 V HN 0.204 nan 8.190 nan 0.000 0.432 87 G N 0.780 109.633 108.800 0.089 0.000 2.246 87 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.273 87 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.273 87 G C 0.067 174.994 174.900 0.046 0.000 1.055 87 G CA 0.312 45.447 45.100 0.059 0.000 0.851 87 G HN 0.738 nan 8.290 nan 0.000 0.500 88 V N 0.492 120.449 119.914 0.072 0.000 2.585 88 V HA 0.113 4.231 4.120 -0.003 0.000 0.296 88 V C 1.445 177.500 176.094 -0.064 0.000 1.035 88 V CA 0.564 62.854 62.300 -0.017 0.000 1.084 88 V CB 1.220 32.987 31.823 -0.093 0.000 0.953 88 V HN 0.418 nan 8.190 nan 0.000 0.483 89 D N 2.888 123.231 120.400 -0.094 0.000 2.146 89 D HA 0.052 4.691 4.640 -0.003 0.000 0.209 89 D C 0.203 176.417 176.300 -0.145 0.000 0.973 89 D CA 1.288 55.231 54.000 -0.095 0.000 0.860 89 D CB 0.514 41.264 40.800 -0.083 0.000 1.015 89 D HN 0.377 nan 8.370 nan 0.000 0.465 90 V N 1.506 121.304 119.914 -0.192 0.000 2.656 90 V HA 0.307 4.425 4.120 -0.003 0.000 0.307 90 V C -0.001 175.885 176.094 -0.346 0.000 1.051 90 V CA -0.828 61.335 62.300 -0.228 0.000 0.893 90 V CB 2.610 34.325 31.823 -0.180 0.000 0.999 90 V HN -0.207 nan 8.190 nan 0.000 0.426 91 V N 3.452 123.103 119.914 -0.438 0.000 2.407 91 V HA 0.605 4.723 4.120 -0.003 0.000 0.278 91 V C 0.683 176.559 176.094 -0.363 0.000 1.037 91 V CA -0.399 61.537 62.300 -0.607 0.000 0.900 91 V CB 1.619 32.854 31.823 -0.979 0.000 0.983 91 V HN 1.033 nan 8.190 nan 0.000 0.459 92 A N 4.105 126.772 122.820 -0.256 0.000 2.376 92 A HA 0.473 4.791 4.320 -0.003 0.000 0.298 92 A C 0.210 177.754 177.584 -0.066 0.000 1.271 92 A CA -0.186 51.788 52.037 -0.106 0.000 0.926 92 A CB -0.028 18.957 19.000 -0.025 0.000 1.141 92 A HN 0.815 nan 8.150 nan 0.000 0.539 93 E N 2.765 122.950 120.200 -0.024 0.000 1.993 93 E HA 0.533 4.881 4.350 -0.003 0.000 0.271 93 E C 0.100 176.797 176.600 0.162 0.000 1.008 93 E CA 0.205 56.657 56.400 0.088 0.000 0.814 93 E CB 0.525 30.315 29.700 0.150 0.000 1.098 93 E HN 0.529 nan 8.360 nan 0.000 0.407 94 A N 3.527 126.453 122.820 0.176 0.000 2.643 94 A HA 0.146 4.464 4.320 -0.003 0.000 0.295 94 A C 1.173 178.841 177.584 0.140 0.000 1.065 94 A CA 0.212 52.342 52.037 0.155 0.000 0.986 94 A CB -0.272 18.820 19.000 0.152 0.000 1.212 94 A HN 0.578 nan 8.150 nan 0.000 0.516 95 T N -4.514 110.131 114.554 0.151 0.000 3.043 95 T HA 0.333 4.681 4.350 -0.003 0.000 0.263 95 T C 1.641 176.332 174.700 -0.016 0.000 1.094 95 T CA 1.285 63.432 62.100 0.077 0.000 1.127 95 T CB -0.056 68.855 68.868 0.071 0.000 0.905 95 T HN 1.691 nan 8.240 nan 0.000 0.490 96 G N 1.138 109.933 108.800 -0.009 0.000 2.179 96 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.260 96 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.260 96 G C 0.670 175.495 174.900 -0.126 0.000 0.977 96 G CA 0.479 45.554 45.100 -0.042 0.000 0.641 96 G HN 0.565 nan 8.290 nan 0.000 0.533 97 L N -1.381 119.661 121.223 -0.301 0.000 2.609 97 L HA 0.440 4.778 4.340 -0.003 0.000 0.230 97 L C 0.406 176.936 176.870 -0.566 0.000 1.087 97 L CA 0.190 54.686 54.840 -0.574 0.000 0.874 97 L CB 0.234 41.667 42.059 -1.043 0.000 1.114 97 L HN 0.133 nan 8.230 nan 0.000 0.488 98 F N 0.719 120.726 119.950 0.095 0.000 2.449 98 F HA 0.354 4.880 4.527 -0.003 0.000 0.329 98 F C 0.440 176.302 175.800 0.103 0.000 1.245 98 F CA -0.445 57.615 58.000 0.099 0.000 1.193 98 F CB 0.258 39.336 39.000 0.131 0.000 1.425 98 F HN -0.170 nan 8.300 nan 0.000 0.544 99 L N 0.806 122.145 121.223 0.193 0.000 2.910 99 L HA 0.218 4.556 4.340 -0.003 0.000 0.252 99 L C 0.626 177.565 176.870 0.116 0.000 1.195 99 L CA -0.037 54.885 54.840 0.136 0.000 1.003 99 L CB 0.119 42.227 42.059 0.081 0.000 1.328 99 L HN 0.411 nan 8.230 nan 0.000 0.540 100 T N -6.158 108.477 114.554 0.134 0.000 2.940 100 T HA 0.232 4.580 4.350 -0.003 0.000 0.288 100 T C 0.584 175.351 174.700 0.111 0.000 1.033 100 T CA -0.606 61.556 62.100 0.104 0.000 1.033 100 T CB 2.451 71.372 68.868 0.089 0.000 1.079 100 T HN 0.016 nan 8.240 nan 0.000 0.496 101 D N 0.559 121.011 120.400 0.087 0.000 2.126 101 D HA -0.182 4.456 4.640 -0.003 0.000 0.190 101 D C 1.689 178.031 176.300 0.070 0.000 1.001 101 D CA 1.866 55.914 54.000 0.079 0.000 0.841 101 D CB -0.001 40.837 40.800 0.063 0.000 0.949 101 D HN 0.730 nan 8.370 nan 0.000 0.446 102 E N -0.592 119.645 120.200 0.062 0.000 2.048 102 E HA -0.228 4.120 4.350 -0.003 0.000 0.202 102 E C 2.340 178.965 176.600 0.042 0.000 1.021 102 E CA 2.358 58.788 56.400 0.049 0.000 0.825 102 E CB -0.729 29.002 29.700 0.051 0.000 0.756 102 E HN 0.584 nan 8.360 nan 0.000 0.454 103 T N -1.622 112.980 114.554 0.079 0.000 2.851 103 T HA 0.066 4.414 4.350 -0.003 0.000 0.262 103 T C 2.081 176.774 174.700 -0.012 0.000 1.043 103 T CA 1.051 63.190 62.100 0.065 0.000 1.140 103 T CB -0.471 68.570 68.868 0.290 0.000 0.872 103 T HN 0.182 nan 8.240 nan 0.000 0.446 104 A N 1.854 124.744 122.820 0.117 0.000 1.972 104 A HA -0.016 4.302 4.320 -0.003 0.000 0.219 104 A C 2.455 180.116 177.584 0.128 0.000 1.169 104 A CA 1.583 53.730 52.037 0.184 0.000 0.635 104 A CB -0.803 18.325 19.000 0.212 0.000 0.810 104 A HN 0.518 nan 8.150 nan 0.000 0.446 105 R N -0.024 120.513 120.500 0.061 0.000 2.237 105 R HA -0.073 4.265 4.340 -0.003 0.000 0.219 105 R C 1.728 178.033 176.300 0.009 0.000 1.080 105 R CA 1.292 57.422 56.100 0.051 0.000 0.995 105 R CB -0.202 30.121 30.300 0.039 0.000 0.875 105 R HN 0.517 nan 8.270 nan 0.000 0.462 106 K N -0.683 119.660 120.400 -0.095 0.000 2.281 106 K HA -0.166 4.152 4.320 -0.003 0.000 0.203 106 K C 1.618 178.155 176.600 -0.104 0.000 1.046 106 K CA 1.154 57.343 56.287 -0.162 0.000 0.938 106 K CB -0.113 32.188 32.500 -0.332 0.000 0.737 106 K HN 0.402 nan 8.250 nan 0.000 0.458 107 H N 0.291 119.409 119.070 0.080 0.000 2.428 107 H HA -0.012 4.542 4.556 -0.003 0.000 0.296 107 H C 2.061 177.508 175.328 0.199 0.000 1.062 107 H CA 1.026 57.215 56.048 0.234 0.000 1.350 107 H CB 0.066 29.920 29.762 0.154 0.000 1.403 107 H HN 0.199 nan 8.280 nan 0.000 0.533 108 I N 0.210 120.902 120.570 0.203 0.000 2.333 108 I HA -0.167 4.001 4.170 -0.003 0.000 0.246 108 I C 2.271 178.451 176.117 0.105 0.000 1.106 108 I CA 0.847 62.225 61.300 0.130 0.000 1.411 108 I CB -0.453 37.596 38.000 0.083 0.000 1.082 108 I HN 0.094 nan 8.210 nan 0.000 0.420 109 T N 1.312 115.909 114.554 0.072 0.000 2.721 109 T HA -0.207 4.141 4.350 -0.003 0.000 0.268 109 T C 1.768 176.502 174.700 0.057 0.000 1.038 109 T CA 1.721 63.846 62.100 0.042 0.000 1.145 109 T CB -0.261 68.609 68.868 0.002 0.000 0.858 109 T HN 0.491 nan 8.240 nan 0.000 0.459 110 A N -0.075 122.808 122.820 0.103 0.000 2.238 110 A HA 0.516 4.834 4.320 -0.003 0.000 0.208 110 A C 1.821 179.525 177.584 0.199 0.000 1.177 110 A CA 0.903 53.006 52.037 0.111 0.000 0.804 110 A CB -0.530 18.515 19.000 0.076 0.000 0.823 110 A HN 0.752 nan 8.150 nan 0.000 0.482 111 G N -2.622 106.300 108.800 0.203 0.000 2.175 111 G HA2 0.194 4.152 3.960 -0.003 0.000 0.182 111 G HA3 0.194 4.152 3.960 -0.003 0.000 0.182 111 G C 0.291 175.302 174.900 0.184 0.000 1.003 111 G CA 0.023 45.231 45.100 0.179 0.000 0.666 111 G HN 1.440 nan 8.290 nan 0.000 0.506 112 A N 0.172 123.107 122.820 0.191 0.000 2.302 112 A HA 0.773 5.091 4.320 -0.003 0.000 0.285 112 A C 1.337 178.931 177.584 0.018 0.000 1.105 112 A CA 0.271 52.329 52.037 0.035 0.000 0.816 112 A CB 0.700 19.623 19.000 -0.129 0.000 1.067 112 A HN 0.082 nan 8.150 nan 0.000 0.489 113 K N 0.803 121.189 120.400 -0.024 0.000 2.021 113 K HA 0.059 4.377 4.320 -0.003 0.000 0.205 113 K C 0.156 176.748 176.600 -0.014 0.000 1.047 113 K CA 1.291 57.570 56.287 -0.013 0.000 0.943 113 K CB -0.173 32.312 32.500 -0.025 0.000 0.725 113 K HN 0.694 nan 8.250 nan 0.000 0.439 114 K N 0.207 120.578 120.400 -0.049 0.000 2.480 114 K HA 0.493 4.812 4.320 -0.003 0.000 0.258 114 K C -1.196 175.353 176.600 -0.086 0.000 0.990 114 K CA -0.745 55.518 56.287 -0.041 0.000 0.857 114 K CB 2.942 35.417 32.500 -0.041 0.000 1.384 114 K HN -0.280 nan 8.250 nan 0.000 0.446 115 V N 1.511 121.395 119.914 -0.050 0.000 2.577 115 V HA 0.317 4.435 4.120 -0.003 0.000 0.303 115 V C -0.930 175.141 176.094 -0.039 0.000 1.042 115 V CA -0.964 61.292 62.300 -0.073 0.000 0.872 115 V CB 1.878 33.705 31.823 0.008 0.000 0.998 115 V HN 0.457 nan 8.190 nan 0.000 0.423 116 V N 5.807 125.680 119.914 -0.069 0.000 2.350 116 V HA 0.412 4.530 4.120 -0.003 0.000 0.276 116 V C 0.234 176.344 176.094 0.026 0.000 1.028 116 V CA -0.344 61.941 62.300 -0.026 0.000 0.860 116 V CB 1.375 33.157 31.823 -0.069 0.000 0.990 116 V HN 0.846 nan 8.190 nan 0.000 0.453 117 M N 3.863 123.513 119.600 0.082 0.000 2.200 117 M HA 0.174 4.653 4.480 -0.003 0.000 0.355 117 M C 1.029 177.426 176.300 0.162 0.000 1.283 117 M CA -0.044 55.331 55.300 0.126 0.000 1.124 117 M CB 1.042 33.724 32.600 0.138 0.000 1.625 117 M HN 0.747 nan 8.290 nan 0.000 0.463 118 T N -0.267 114.403 114.554 0.194 0.000 3.406 118 T HA 0.488 4.836 4.350 -0.003 0.000 0.244 118 T C 0.328 175.208 174.700 0.300 0.000 0.949 118 T CA -0.234 62.066 62.100 0.332 0.000 0.926 118 T CB -0.617 68.442 68.868 0.320 0.000 1.089 118 T HN 0.860 nan 8.240 nan 0.000 0.604 119 G N 1.018 109.951 108.800 0.222 0.000 2.608 119 G HA2 0.595 4.553 3.960 -0.003 0.000 0.291 119 G HA3 0.595 4.553 3.960 -0.003 0.000 0.291 119 G C -3.438 171.530 174.900 0.113 0.000 1.425 119 G CA -1.529 43.639 45.100 0.112 0.000 0.787 119 G HN -0.012 nan 8.290 nan 0.000 0.484 120 P HA 0.209 nan 4.420 nan 0.000 0.268 120 P C 0.325 177.652 177.300 0.045 0.000 1.204 120 P CA -0.072 63.056 63.100 0.047 0.000 0.768 120 P CB 0.887 32.595 31.700 0.013 0.000 0.842 121 S N 2.350 118.077 115.700 0.044 0.000 2.565 121 S HA 0.240 4.708 4.470 -0.003 0.000 0.276 121 S C 0.595 175.214 174.600 0.031 0.000 1.326 121 S CA -0.581 57.648 58.200 0.049 0.000 1.045 121 S CB 0.955 64.185 63.200 0.050 0.000 0.918 121 S HN 0.311 nan 8.310 nan 0.000 0.505 122 K N 1.019 121.441 120.400 0.037 0.000 2.437 122 K HA 0.117 4.435 4.320 -0.003 0.000 0.198 122 K C -0.309 176.305 176.600 0.024 0.000 1.024 122 K CA 0.094 56.395 56.287 0.024 0.000 1.148 122 K CB -0.045 32.471 32.500 0.026 0.000 0.860 122 K HN 0.842 nan 8.250 nan 0.000 0.515 123 D N -1.275 119.142 120.400 0.028 0.000 2.989 123 D HA -0.047 4.591 4.640 -0.003 0.000 0.284 123 D C 0.182 176.492 176.300 0.016 0.000 1.212 123 D CA -0.661 53.353 54.000 0.023 0.000 1.055 123 D CB -0.435 40.385 40.800 0.033 0.000 1.351 123 D HN -0.139 nan 8.370 nan 0.000 0.611 124 N N -0.871 117.838 118.700 0.015 0.000 2.421 124 N HA 0.015 4.753 4.740 -0.003 0.000 0.201 124 N C -0.468 175.049 175.510 0.012 0.000 1.198 124 N CA -0.115 52.939 53.050 0.007 0.000 0.838 124 N CB -0.828 37.663 38.487 0.007 0.000 1.011 124 N HN 0.252 nan 8.380 nan 0.000 0.463 125 T N 3.965 118.534 114.554 0.026 0.000 2.867 125 T HA 0.114 4.462 4.350 -0.003 0.000 0.297 125 T C -2.386 172.323 174.700 0.013 0.000 0.989 125 T CA -0.685 61.441 62.100 0.044 0.000 1.159 125 T CB 0.875 69.783 68.868 0.067 0.000 0.928 125 T HN 0.288 nan 8.240 nan 0.000 0.538 126 P HA 0.157 nan 4.420 nan 0.000 0.271 126 P C -0.599 176.525 177.300 -0.293 0.000 1.216 126 P CA -0.153 62.864 63.100 -0.139 0.000 0.776 126 P CB 0.575 32.255 31.700 -0.033 0.000 0.881 127 M N 2.821 122.115 119.600 -0.510 0.000 2.336 127 M HA 0.442 4.920 4.480 -0.003 0.000 0.342 127 M C -0.708 175.160 176.300 -0.721 0.000 1.128 127 M CA -0.395 54.668 55.300 -0.395 0.000 1.016 127 M CB 1.070 33.571 32.600 -0.165 0.000 1.665 127 M HN 0.192 nan 8.290 nan 0.000 0.445 128 F N 1.639 121.649 119.950 0.100 0.000 2.518 128 F HA 0.614 5.139 4.527 -0.003 0.000 0.323 128 F C -0.413 175.536 175.800 0.249 0.000 1.129 128 F CA -0.948 57.151 58.000 0.165 0.000 0.920 128 F CB 1.659 40.714 39.000 0.092 0.000 1.160 128 F HN 0.124 nan 8.300 nan 0.000 0.440 129 V N 3.291 123.420 119.914 0.358 0.000 2.444 129 V HA 0.315 4.433 4.120 -0.003 0.000 0.294 129 V C -0.133 175.879 176.094 -0.138 0.000 1.022 129 V CA -1.285 61.101 62.300 0.142 0.000 0.850 129 V CB 1.809 33.657 31.823 0.041 0.000 0.992 129 V HN 0.651 nan 8.190 nan 0.000 0.426 130 K N 2.802 122.814 120.400 -0.646 0.000 2.412 130 K HA 0.444 4.762 4.320 -0.003 0.000 0.281 130 K C 1.183 177.445 176.600 -0.562 0.000 1.027 130 K CA 1.129 56.611 56.287 -1.341 0.000 0.989 130 K CB 0.545 32.163 32.500 -1.471 0.000 0.935 130 K HN 1.078 nan 8.250 nan 0.000 0.475 131 G N 2.219 110.756 108.800 -0.438 0.000 2.213 131 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.236 131 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.236 131 G C 0.524 175.343 174.900 -0.135 0.000 0.991 131 G CA 0.395 45.362 45.100 -0.221 0.000 0.629 131 G HN 0.755 nan 8.290 nan 0.000 0.517 132 A N 0.383 123.133 122.820 -0.117 0.000 2.016 132 A HA 0.543 4.861 4.320 -0.003 0.000 0.202 132 A C 1.405 179.005 177.584 0.026 0.000 1.632 132 A CA 1.672 53.688 52.037 -0.035 0.000 0.891 132 A CB 0.127 19.115 19.000 -0.019 0.000 1.103 132 A HN 1.215 nan 8.150 nan 0.000 0.547 133 N N -1.683 117.078 118.700 0.102 0.000 2.193 133 N HA 0.080 4.819 4.740 -0.003 0.000 0.236 133 N C 0.225 175.972 175.510 0.394 0.000 1.347 133 N CA -0.189 52.992 53.050 0.218 0.000 0.812 133 N CB -0.443 38.172 38.487 0.213 0.000 1.297 133 N HN 0.062 nan 8.380 nan 0.000 0.499 134 F N 2.274 122.231 119.950 0.010 0.000 2.115 134 F HA -0.125 4.400 4.527 -0.003 0.000 0.300 134 F C 1.426 177.096 175.800 -0.218 0.000 1.092 134 F CA 1.309 59.155 58.000 -0.257 0.000 1.245 134 F CB -0.441 38.218 39.000 -0.568 0.000 0.995 134 F HN 0.063 nan 8.300 nan 0.000 0.481 135 D N -0.365 120.117 120.400 0.136 0.000 2.371 135 D HA -0.078 4.560 4.640 -0.003 0.000 0.221 135 D C 1.622 178.041 176.300 0.198 0.000 0.986 135 D CA 0.533 54.646 54.000 0.188 0.000 0.899 135 D CB -0.174 40.707 40.800 0.136 0.000 0.902 135 D HN 0.180 nan 8.370 nan 0.000 0.530 136 K N 0.444 120.987 120.400 0.239 0.000 2.504 136 K HA -0.013 4.305 4.320 -0.003 0.000 0.199 136 K C 0.123 176.911 176.600 0.314 0.000 1.028 136 K CA -0.454 55.989 56.287 0.259 0.000 1.164 136 K CB -0.584 32.091 32.500 0.292 0.000 0.877 136 K HN 0.234 nan 8.250 nan 0.000 0.508 137 Y N 1.602 121.908 120.300 0.010 0.000 2.436 137 Y HA 0.210 4.759 4.550 -0.003 0.000 0.336 137 Y C 0.471 176.327 175.900 -0.073 0.000 1.049 137 Y CA -0.877 57.066 58.100 -0.262 0.000 1.294 137 Y CB 0.578 38.758 38.460 -0.466 0.000 1.179 137 Y HN 0.089 nan 8.280 nan 0.000 0.520 138 A N 4.826 127.282 122.820 -0.606 0.000 2.793 138 A HA 0.498 4.816 4.320 -0.003 0.000 0.301 138 A C 1.345 178.562 177.584 -0.611 0.000 1.172 138 A CA 0.061 51.828 52.037 -0.450 0.000 0.973 138 A CB -1.088 17.820 19.000 -0.153 0.000 1.164 138 A HN 1.710 nan 8.150 nan 0.000 0.542 139 G N -0.636 107.417 108.800 -1.245 0.000 2.179 139 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.260 139 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.260 139 G C 0.196 174.907 174.900 -0.315 0.000 0.977 139 G CA 0.413 45.094 45.100 -0.698 0.000 0.641 139 G HN 0.656 nan 8.290 nan 0.000 0.533 140 Q N 0.599 120.237 119.800 -0.270 0.000 2.386 140 Q HA 0.395 4.733 4.340 -0.003 0.000 0.282 140 Q C 1.394 177.502 176.000 0.180 0.000 1.050 140 Q CA 0.866 56.703 55.803 0.055 0.000 0.918 140 Q CB 0.579 29.420 28.738 0.171 0.000 1.266 140 Q HN 0.538 nan 8.270 nan 0.000 0.423 141 D N 0.728 121.198 120.400 0.115 0.000 2.354 141 D HA 0.020 4.658 4.640 -0.003 0.000 0.209 141 D C -0.085 176.270 176.300 0.091 0.000 1.015 141 D CA 0.520 54.576 54.000 0.095 0.000 0.867 141 D CB 0.357 41.192 40.800 0.058 0.000 0.933 141 D HN 0.397 nan 8.370 nan 0.000 0.520 142 I N 1.266 121.907 120.570 0.118 0.000 2.478 142 I HA 0.339 4.507 4.170 -0.003 0.000 0.287 142 I C -0.555 175.659 176.117 0.162 0.000 1.042 142 I CA -1.221 60.148 61.300 0.115 0.000 1.067 142 I CB 2.340 40.403 38.000 0.105 0.000 1.233 142 I HN -0.120 nan 8.210 nan 0.000 0.431 143 V N 2.174 122.183 119.914 0.159 0.000 3.167 143 V HA 0.812 4.930 4.120 -0.003 0.000 0.310 143 V C -0.678 175.518 176.094 0.169 0.000 1.207 143 V CA -0.621 61.821 62.300 0.237 0.000 1.059 143 V CB 2.050 34.081 31.823 0.346 0.000 1.079 143 V HN 0.704 nan 8.190 nan 0.000 0.446 144 S N 0.418 116.227 115.700 0.182 0.000 2.521 144 S HA 0.423 4.891 4.470 -0.003 0.000 0.295 144 S C 0.126 174.825 174.600 0.166 0.000 1.098 144 S CA -0.501 57.784 58.200 0.142 0.000 0.999 144 S CB 1.509 64.769 63.200 0.101 0.000 1.034 144 S HN 0.994 nan 8.310 nan 0.000 0.483 145 N N 2.684 121.480 118.700 0.160 0.000 2.362 145 N HA 0.225 4.963 4.740 -0.003 0.000 0.204 145 N C 0.835 176.483 175.510 0.231 0.000 1.166 145 N CA 0.628 53.761 53.050 0.139 0.000 0.831 145 N CB -0.275 38.171 38.487 -0.068 0.000 1.008 145 N HN 0.935 nan 8.380 nan 0.000 0.472 146 A N 0.212 123.165 122.820 0.222 0.000 5.953 146 A HA -0.249 4.069 4.320 -0.003 0.000 0.267 146 A C 0.355 178.113 177.584 0.290 0.000 2.116 146 A CA 0.837 52.992 52.037 0.196 0.000 0.711 146 A CB -1.925 17.157 19.000 0.136 0.000 1.100 146 A HN 0.588 nan 8.150 nan 0.000 0.364 150 T N 3.094 117.595 114.554 -0.089 0.000 2.720 150 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 150 T C 1.776 176.435 174.700 -0.067 0.000 1.037 150 T CA 1.411 63.476 62.100 -0.058 0.000 1.144 150 T CB -0.408 68.458 68.868 -0.003 0.000 0.864 150 T HN 0.349 nan 8.240 nan 0.000 0.444 151 N N 0.253 118.935 118.700 -0.031 0.000 2.289 151 N HA -0.108 4.631 4.740 -0.003 0.000 0.184 151 N C 2.117 177.558 175.510 -0.115 0.000 1.016 151 N CA 0.972 54.003 53.050 -0.031 0.000 0.872 151 N CB -0.262 38.268 38.487 0.071 0.000 0.973 151 N HN 0.417 nan 8.380 nan 0.000 0.433 152 C N 0.152 119.292 119.300 -0.266 0.000 2.505 152 C HA 0.095 4.553 4.460 -0.003 0.000 0.279 152 C C 2.567 177.448 174.990 -0.181 0.000 1.316 152 C CA 0.042 58.872 59.018 -0.313 0.000 1.720 152 C CB -0.980 26.286 27.740 -0.791 0.000 2.050 152 C HN 0.320 nan 8.230 nan 0.000 0.493 153 L N 1.902 123.021 121.223 -0.173 0.000 2.095 153 L HA 0.269 4.607 4.340 -0.003 0.000 0.204 153 L C 2.653 179.489 176.870 -0.057 0.000 1.080 153 L CA 2.288 57.071 54.840 -0.095 0.000 0.759 153 L CB -1.148 40.859 42.059 -0.086 0.000 0.914 153 L HN 0.345 nan 8.230 nan 0.000 0.439 154 A N 0.454 123.239 122.820 -0.059 0.000 1.873 154 A HA -0.143 4.176 4.320 -0.003 0.000 0.218 154 A C 0.069 177.629 177.584 -0.040 0.000 1.193 154 A CA 2.193 54.205 52.037 -0.042 0.000 0.629 154 A CB -2.134 16.842 19.000 -0.039 0.000 0.826 154 A HN 0.426 nan 8.150 nan 0.000 0.447 155 P HA -0.133 nan 4.420 nan 0.000 0.215 155 P C 1.678 178.963 177.300 -0.026 0.000 1.153 155 P CA 0.912 63.984 63.100 -0.047 0.000 0.853 155 P CB -0.090 31.578 31.700 -0.052 0.000 0.788 156 L N -0.352 120.868 121.223 -0.005 0.000 2.017 156 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 156 L C 2.251 179.132 176.870 0.019 0.000 1.073 156 L CA 2.083 56.939 54.840 0.028 0.000 0.745 156 L CB -1.575 40.525 42.059 0.069 0.000 0.894 156 L HN -0.122 nan 8.230 nan 0.000 0.432 157 A N -0.389 122.435 122.820 0.007 0.000 1.865 157 A HA -0.302 4.016 4.320 -0.003 0.000 0.217 157 A C 2.443 180.027 177.584 -0.001 0.000 1.191 157 A CA 2.150 54.193 52.037 0.010 0.000 0.623 157 A CB -0.758 18.241 19.000 -0.000 0.000 0.826 157 A HN 0.508 nan 8.150 nan 0.000 0.444 158 K N -0.348 120.042 120.400 -0.018 0.000 2.044 158 K HA -0.161 4.157 4.320 -0.003 0.000 0.210 158 K C 1.781 178.352 176.600 -0.048 0.000 1.049 158 K CA 2.003 58.271 56.287 -0.031 0.000 0.927 158 K CB -0.391 32.086 32.500 -0.039 0.000 0.713 158 K HN 0.215 nan 8.250 nan 0.000 0.443 159 V N 1.561 121.443 119.914 -0.052 0.000 2.343 159 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 159 V C 2.377 178.418 176.094 -0.088 0.000 1.051 159 V CA 1.466 63.717 62.300 -0.083 0.000 1.036 159 V CB -0.411 31.362 31.823 -0.083 0.000 0.654 159 V HN 0.353 nan 8.190 nan 0.000 0.451 160 I N 0.485 121.051 120.570 -0.006 0.000 2.233 160 I HA -0.154 4.015 4.170 -0.003 0.000 0.243 160 I C 2.367 178.524 176.117 0.067 0.000 1.093 160 I CA 1.663 63.027 61.300 0.107 0.000 1.380 160 I CB -1.651 36.442 38.000 0.155 0.000 1.067 160 I HN 0.388 nan 8.210 nan 0.000 0.413 161 N N 1.564 120.280 118.700 0.026 0.000 2.069 161 N HA -0.221 4.517 4.740 -0.003 0.000 0.191 161 N C 1.387 176.864 175.510 -0.055 0.000 1.031 161 N CA 1.765 54.820 53.050 0.008 0.000 0.852 161 N CB -0.119 38.370 38.487 0.002 0.000 1.018 161 N HN 0.195 nan 8.380 nan 0.000 0.423 162 D N -0.530 119.810 120.400 -0.099 0.000 2.218 162 D HA -0.073 4.566 4.640 -0.003 0.000 0.204 162 D C 1.274 177.439 176.300 -0.225 0.000 0.976 162 D CA 0.752 54.673 54.000 -0.132 0.000 0.853 162 D CB -0.195 40.531 40.800 -0.125 0.000 0.939 162 D HN 0.416 nan 8.370 nan 0.000 0.481 163 N N -1.105 117.356 118.700 -0.400 0.000 2.439 163 N HA 0.023 4.762 4.740 -0.003 0.000 0.176 163 N C 0.710 175.749 175.510 -0.786 0.000 1.029 163 N CA 0.493 53.077 53.050 -0.777 0.000 0.886 163 N CB 0.403 38.076 38.487 -1.358 0.000 1.057 163 N HN 0.184 nan 8.380 nan 0.000 0.437 164 F N -0.377 119.562 119.950 -0.018 0.000 2.831 164 F HA 0.376 4.901 4.527 -0.003 0.000 0.334 164 F C 0.857 176.659 175.800 0.003 0.000 1.071 164 F CA -0.250 57.746 58.000 -0.006 0.000 1.172 164 F CB 0.209 39.206 39.000 -0.004 0.000 1.054 164 F HN -0.154 nan 8.300 nan 0.000 0.572 165 G N 2.602 111.477 108.800 0.125 0.000 3.316 165 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.445 165 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.445 165 G C -0.481 174.479 174.900 0.100 0.000 1.002 165 G CA -0.725 44.425 45.100 0.084 0.000 0.818 165 G HN 0.262 nan 8.290 nan 0.000 0.404 166 I N 4.016 124.634 120.570 0.080 0.000 2.421 166 I HA 0.053 4.222 4.170 -0.003 0.000 0.291 166 I C 1.743 177.897 176.117 0.061 0.000 1.089 166 I CA -1.039 60.307 61.300 0.076 0.000 1.354 166 I CB 0.495 38.532 38.000 0.061 0.000 1.413 166 I HN 0.385 nan 8.210 nan 0.000 0.513 167 I N 5.179 125.790 120.570 0.068 0.000 2.202 167 I HA -0.106 4.062 4.170 -0.003 0.000 0.242 167 I C 0.982 177.130 176.117 0.052 0.000 1.091 167 I CA 1.429 62.762 61.300 0.055 0.000 1.368 167 I CB -0.977 37.057 38.000 0.058 0.000 1.058 167 I HN 0.665 nan 8.210 nan 0.000 0.410 168 E N -0.619 119.621 120.200 0.067 0.000 2.401 168 E HA 0.624 4.972 4.350 -0.003 0.000 0.280 168 E C -0.697 175.949 176.600 0.077 0.000 1.039 168 E CA -0.945 55.493 56.400 0.063 0.000 0.814 168 E CB 1.617 31.354 29.700 0.062 0.000 1.275 168 E HN 0.033 nan 8.360 nan 0.000 0.448 169 G N 1.075 109.910 108.800 0.058 0.000 2.759 169 G HA2 0.564 4.522 3.960 -0.003 0.000 0.297 169 G HA3 0.564 4.522 3.960 -0.003 0.000 0.297 169 G C -1.539 173.382 174.900 0.034 0.000 1.434 169 G CA -0.792 44.337 45.100 0.048 0.000 0.980 169 G HN 0.341 nan 8.290 nan 0.000 0.531 170 L N 2.036 123.277 121.223 0.030 0.000 2.354 170 L HA 0.753 5.092 4.340 -0.003 0.000 0.269 170 L C -0.025 176.846 176.870 0.000 0.000 1.005 170 L CA -0.871 53.979 54.840 0.017 0.000 0.819 170 L CB 2.490 44.568 42.059 0.032 0.000 1.311 170 L HN 0.469 nan 8.230 nan 0.000 0.423 171 M N 1.737 121.333 119.600 -0.007 0.000 2.457 171 M HA 0.539 5.017 4.480 -0.003 0.000 0.300 171 M C -1.609 174.684 176.300 -0.012 0.000 1.141 171 M CA -0.087 55.206 55.300 -0.013 0.000 0.901 171 M CB 2.335 34.924 32.600 -0.018 0.000 1.687 171 M HN 0.562 nan 8.290 nan 0.000 0.449 172 T N 2.204 116.760 114.554 0.003 0.000 2.841 172 T HA 0.437 4.785 4.350 -0.003 0.000 0.283 172 T C -0.795 173.932 174.700 0.045 0.000 1.000 172 T CA -0.347 61.767 62.100 0.023 0.000 0.977 172 T CB 1.726 70.656 68.868 0.105 0.000 0.979 172 T HN 0.696 nan 8.240 nan 0.000 0.446 173 T N 2.296 116.888 114.554 0.064 0.000 2.779 173 T HA 0.513 4.861 4.350 -0.003 0.000 0.280 173 T C -0.535 174.269 174.700 0.174 0.000 0.987 173 T CA -0.538 61.641 62.100 0.131 0.000 0.966 173 T CB 0.399 69.400 68.868 0.222 0.000 0.933 173 T HN 0.332 nan 8.240 nan 0.000 0.442 174 V N 7.399 127.397 119.914 0.140 0.000 2.353 174 V HA 0.337 4.455 4.120 -0.003 0.000 0.264 174 V C 0.271 176.432 176.094 0.111 0.000 1.049 174 V CA -0.726 61.668 62.300 0.156 0.000 0.896 174 V CB 0.176 32.040 31.823 0.068 0.000 1.025 174 V HN 0.802 nan 8.190 nan 0.000 0.475 175 H N 3.700 122.807 119.070 0.061 0.000 2.466 175 H HA 0.655 5.209 4.556 -0.003 0.000 0.338 175 H C 0.156 175.496 175.328 0.020 0.000 1.091 175 H CA -0.263 55.797 56.048 0.019 0.000 1.207 175 H CB 2.087 31.874 29.762 0.042 0.000 1.466 175 H HN 0.725 nan 8.280 nan 0.000 0.493 176 A N 3.853 126.609 122.820 -0.107 0.000 2.507 176 A HA 0.101 4.420 4.320 -0.003 0.000 0.235 176 A C 0.477 178.158 177.584 0.162 0.000 1.070 176 A CA 0.100 52.136 52.037 -0.002 0.000 0.768 176 A CB -0.136 18.805 19.000 -0.098 0.000 1.011 176 A HN 0.780 nan 8.150 nan 0.000 0.502 177 T N 1.623 116.237 114.554 0.100 0.000 2.937 177 T HA 0.416 4.764 4.350 -0.003 0.000 0.316 177 T C 0.862 175.620 174.700 0.096 0.000 1.079 177 T CA 0.898 63.056 62.100 0.096 0.000 1.131 177 T CB 0.170 69.072 68.868 0.056 0.000 1.000 177 T HN 1.073 nan 8.240 nan 0.000 0.549 178 T N -1.399 113.206 114.554 0.086 0.000 2.858 178 T HA 0.678 5.027 4.350 -0.003 0.000 0.285 178 T C 1.506 176.231 174.700 0.041 0.000 1.052 178 T CA -0.413 61.728 62.100 0.068 0.000 1.009 178 T CB 1.218 70.128 68.868 0.070 0.000 1.241 178 T HN 0.419 nan 8.240 nan 0.000 0.542 179 A N 0.463 123.303 122.820 0.033 0.000 2.070 179 A HA 0.022 4.340 4.320 -0.003 0.000 0.220 179 A C 2.301 179.898 177.584 0.022 0.000 1.159 179 A CA 2.139 54.191 52.037 0.026 0.000 0.656 179 A CB -1.660 17.354 19.000 0.023 0.000 0.800 179 A HN 1.107 nan 8.150 nan 0.000 0.453 180 T N -2.402 112.161 114.554 0.015 0.000 3.023 180 T HA 0.038 4.386 4.350 -0.003 0.000 0.266 180 T C 1.022 175.732 174.700 0.017 0.000 1.093 180 T CA 0.462 62.568 62.100 0.010 0.000 1.129 180 T CB -0.235 68.629 68.868 -0.006 0.000 0.899 180 T HN 0.597 nan 8.240 nan 0.000 0.491 181 Q N 0.865 120.678 119.800 0.022 0.000 2.500 181 Q HA 0.363 4.701 4.340 -0.003 0.000 0.215 181 Q C -0.328 175.689 176.000 0.028 0.000 1.062 181 Q CA -0.305 55.515 55.803 0.027 0.000 0.996 181 Q CB 0.503 29.261 28.738 0.033 0.000 1.239 181 Q HN 0.145 nan 8.270 nan 0.000 0.578 182 K N 0.527 120.943 120.400 0.028 0.000 2.316 182 K HA 0.198 4.516 4.320 -0.003 0.000 0.251 182 K C 0.719 177.333 176.600 0.023 0.000 0.934 182 K CA -0.232 56.070 56.287 0.025 0.000 0.802 182 K CB 1.762 34.276 32.500 0.022 0.000 1.171 182 K HN 0.801 nan 8.250 nan 0.000 0.426 183 T N -2.193 112.373 114.554 0.020 0.000 2.737 183 T HA -0.047 4.301 4.350 -0.003 0.000 0.265 183 T C 1.240 175.948 174.700 0.014 0.000 1.038 183 T CA 0.910 63.021 62.100 0.018 0.000 1.144 183 T CB -0.329 68.549 68.868 0.017 0.000 0.866 183 T HN 0.401 nan 8.240 nan 0.000 0.434 184 V N -0.958 118.963 119.914 0.011 0.000 2.919 184 V HA 0.559 4.678 4.120 -0.003 0.000 0.316 184 V C -1.117 174.980 176.094 0.005 0.000 1.077 184 V CA -1.584 60.721 62.300 0.007 0.000 0.977 184 V CB 1.430 33.254 31.823 0.003 0.000 1.039 184 V HN 0.017 nan 8.190 nan 0.000 0.441 185 D N 2.454 122.854 120.400 0.001 0.000 2.660 185 D HA 0.420 5.058 4.640 -0.003 0.000 0.253 185 D C 0.437 176.729 176.300 -0.014 0.000 1.256 185 D CA 1.727 55.724 54.000 -0.006 0.000 0.914 185 D CB 0.369 41.160 40.800 -0.014 0.000 1.137 185 D HN 1.124 nan 8.370 nan 0.000 0.542 186 G N 1.913 110.706 108.800 -0.010 0.000 2.798 186 G HA2 0.598 4.556 3.960 -0.003 0.000 0.286 186 G HA3 0.598 4.556 3.960 -0.003 0.000 0.286 186 G C -2.903 171.987 174.900 -0.017 0.000 1.389 186 G CA -1.271 43.821 45.100 -0.014 0.000 0.894 186 G HN 0.135 nan 8.290 nan 0.000 0.488 187 P HA 0.312 nan 4.420 nan 0.000 0.267 187 P C -0.434 176.900 177.300 0.057 0.000 1.205 187 P CA 0.168 63.270 63.100 0.005 0.000 0.765 187 P CB 1.446 33.157 31.700 0.019 0.000 0.828 188 S N 1.954 117.704 115.700 0.083 0.000 2.386 188 S HA 0.101 4.569 4.470 -0.003 0.000 0.152 188 S C 0.949 175.675 174.600 0.209 0.000 1.511 188 S CA -0.517 57.754 58.200 0.117 0.000 1.246 188 S CB -0.583 62.672 63.200 0.091 0.000 1.338 188 S HN 0.593 nan 8.310 nan 0.000 0.409 189 H N 2.341 121.508 119.070 0.162 0.000 2.521 189 H HA 0.186 4.740 4.556 -0.003 0.000 0.286 189 H C 0.838 176.332 175.328 0.277 0.000 1.034 189 H CA 0.649 56.864 56.048 0.279 0.000 1.278 189 H CB 0.140 30.006 29.762 0.173 0.000 1.386 189 H HN 0.450 nan 8.280 nan 0.000 0.567 190 K N 0.242 120.450 120.400 -0.320 0.000 2.356 190 K HA 0.005 4.323 4.320 -0.003 0.000 0.195 190 K C -0.190 176.358 176.600 -0.088 0.000 1.037 190 K CA 0.570 56.709 56.287 -0.247 0.000 1.014 190 K CB 0.587 32.902 32.500 -0.308 0.000 0.815 190 K HN 0.198 nan 8.250 nan 0.000 0.507 191 D N -0.866 119.552 120.400 0.029 0.000 2.411 191 D HA 0.055 4.694 4.640 -0.003 0.000 0.239 191 D C 0.219 176.641 176.300 0.205 0.000 1.307 191 D CA -0.465 53.564 54.000 0.049 0.000 0.930 191 D CB 0.090 40.887 40.800 -0.004 0.000 1.395 191 D HN -0.170 nan 8.370 nan 0.000 0.536 192 W N 2.468 123.756 121.300 -0.020 0.000 2.318 192 W HA -0.111 4.548 4.660 -0.002 0.000 0.313 192 W C 2.008 178.528 176.519 0.002 0.000 1.221 192 W CA 0.799 58.145 57.345 0.000 0.000 1.266 192 W CB -0.582 28.882 29.460 0.007 0.000 1.150 192 W HN 0.442 nan 8.180 nan 0.000 0.496 193 R N -0.852 119.785 120.500 0.229 0.000 2.091 193 R HA -0.103 4.236 4.340 -0.003 0.000 0.238 193 R C 2.369 178.725 176.300 0.093 0.000 1.136 193 R CA 1.507 57.687 56.100 0.133 0.000 0.959 193 R CB -1.330 29.026 30.300 0.093 0.000 0.856 193 R HN 0.247 nan 8.270 nan 0.000 0.437 194 G N -0.007 108.842 108.800 0.082 0.000 2.708 194 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.210 194 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.210 194 G C 1.208 176.140 174.900 0.053 0.000 1.141 194 G CA 0.568 45.701 45.100 0.054 0.000 0.788 194 G HN 0.446 nan 8.290 nan 0.000 0.531 195 G N -0.105 108.735 108.800 0.066 0.000 2.777 195 G HA2 0.069 4.027 3.960 -0.003 0.000 0.211 195 G HA3 0.069 4.027 3.960 -0.003 0.000 0.211 195 G C 0.922 175.838 174.900 0.027 0.000 1.149 195 G CA -0.471 44.654 45.100 0.042 0.000 0.785 195 G HN 0.167 nan 8.290 nan 0.000 0.536 196 R N 0.795 121.317 120.500 0.036 0.000 2.490 196 R HA 0.277 4.616 4.340 -0.003 0.000 0.278 196 R C 0.766 177.084 176.300 0.029 0.000 1.069 196 R CA -0.509 55.608 56.100 0.029 0.000 1.080 196 R CB 0.299 30.622 30.300 0.039 0.000 1.030 196 R HN 0.079 nan 8.270 nan 0.000 0.491 197 G N 1.165 109.978 108.800 0.021 0.000 2.113 197 G HA2 0.027 3.986 3.960 -0.003 0.000 0.263 197 G HA3 0.027 3.986 3.960 -0.003 0.000 0.263 197 G C 1.117 176.034 174.900 0.028 0.000 0.954 197 G CA 0.451 45.563 45.100 0.021 0.000 0.996 197 G HN 0.719 nan 8.290 nan 0.000 0.381 198 A N 2.991 125.829 122.820 0.029 0.000 1.902 198 A HA -0.051 4.267 4.320 -0.003 0.000 0.217 198 A C 2.621 180.225 177.584 0.033 0.000 1.181 198 A CA 2.155 54.214 52.037 0.035 0.000 0.623 198 A CB -0.401 18.620 19.000 0.036 0.000 0.818 198 A HN 0.826 nan 8.150 nan 0.000 0.443 199 S N -1.328 114.387 115.700 0.025 0.000 2.562 199 S HA -0.017 4.451 4.470 -0.003 0.000 0.221 199 S C 1.765 176.376 174.600 0.018 0.000 0.975 199 S CA 0.831 59.044 58.200 0.020 0.000 0.918 199 S CB -0.245 62.964 63.200 0.015 0.000 0.772 199 S HN 0.669 nan 8.310 nan 0.000 0.531 200 Q N 0.139 119.950 119.800 0.019 0.000 2.396 200 Q HA 0.259 4.598 4.340 -0.003 0.000 0.209 200 Q C -0.326 175.685 176.000 0.019 0.000 0.906 200 Q CA 0.256 56.069 55.803 0.016 0.000 0.927 200 Q CB 0.370 29.116 28.738 0.014 0.000 1.069 200 Q HN 0.482 nan 8.270 nan 0.000 0.523 201 N N -0.188 118.529 118.700 0.028 0.000 2.240 201 N HA 0.409 5.147 4.740 -0.003 0.000 0.302 201 N C -1.371 174.166 175.510 0.045 0.000 1.106 201 N CA -0.521 52.550 53.050 0.035 0.000 0.778 201 N CB 2.214 40.728 38.487 0.045 0.000 1.431 201 N HN -0.063 nan 8.380 nan 0.000 0.479 202 I N 2.234 122.829 120.570 0.042 0.000 2.352 202 I HA 0.291 4.459 4.170 -0.003 0.000 0.290 202 I C -0.482 175.709 176.117 0.123 0.000 1.036 202 I CA -0.046 61.293 61.300 0.066 0.000 1.336 202 I CB 0.403 38.398 38.000 -0.008 0.000 1.407 202 I HN 0.325 nan 8.210 nan 0.000 0.497 203 I N 8.762 129.437 120.570 0.174 0.000 2.439 203 I HA 0.318 4.486 4.170 -0.003 0.000 0.283 203 I C -2.353 173.877 176.117 0.188 0.000 1.023 203 I CA -2.086 59.309 61.300 0.157 0.000 1.100 203 I CB 1.699 39.758 38.000 0.099 0.000 1.238 203 I HN 0.242 nan 8.210 nan 0.000 0.445 204 P HA 0.040 nan 4.420 nan 0.000 0.265 204 P C -0.606 176.648 177.300 -0.077 0.000 1.193 204 P CA 0.207 63.297 63.100 -0.017 0.000 0.765 204 P CB 0.772 32.478 31.700 0.010 0.000 0.823 205 S N 1.868 117.461 115.700 -0.179 0.000 2.546 205 S HA 0.527 4.995 4.470 -0.003 0.000 0.274 205 S C -0.575 173.927 174.600 -0.164 0.000 1.121 205 S CA -0.520 57.601 58.200 -0.133 0.000 0.887 205 S CB 0.839 63.975 63.200 -0.106 0.000 1.094 205 S HN 0.234 nan 8.310 nan 0.000 0.474 206 S N 1.717 117.342 115.700 -0.125 0.000 2.601 206 S HA 0.679 5.147 4.470 -0.003 0.000 0.271 206 S C -0.296 174.236 174.600 -0.113 0.000 1.305 206 S CA -0.277 57.853 58.200 -0.117 0.000 1.022 206 S CB 1.353 64.495 63.200 -0.097 0.000 0.940 206 S HN 0.736 nan 8.310 nan 0.000 0.525 207 T N 0.322 114.816 114.554 -0.101 0.000 2.982 207 T HA 0.521 4.869 4.350 -0.003 0.000 0.321 207 T C 0.748 175.407 174.700 -0.068 0.000 1.229 207 T CA -0.277 61.770 62.100 -0.088 0.000 1.044 207 T CB 1.090 69.904 68.868 -0.089 0.000 1.184 207 T HN 0.606 nan 8.240 nan 0.000 0.477 208 G N 1.416 110.182 108.800 -0.058 0.000 3.042 208 G HA2 0.337 4.295 3.960 -0.003 0.000 0.212 208 G HA3 0.337 4.295 3.960 -0.003 0.000 0.212 208 G C 1.631 176.508 174.900 -0.039 0.000 1.166 208 G CA 0.713 45.786 45.100 -0.045 0.000 0.767 208 G HN 0.967 nan 8.290 nan 0.000 0.546 209 A N 1.238 124.033 122.820 -0.042 0.000 1.958 209 A HA 0.070 4.388 4.320 -0.003 0.000 0.221 209 A C 2.696 180.259 177.584 -0.035 0.000 1.178 209 A CA 2.449 54.464 52.037 -0.037 0.000 0.642 209 A CB -0.538 18.438 19.000 -0.040 0.000 0.816 209 A HN 0.708 nan 8.150 nan 0.000 0.453 210 A N -0.927 121.872 122.820 -0.034 0.000 1.935 210 A HA 0.010 4.329 4.320 -0.003 0.000 0.214 210 A C 2.086 179.655 177.584 -0.024 0.000 1.178 210 A CA 1.409 53.429 52.037 -0.028 0.000 0.640 210 A CB -0.284 18.700 19.000 -0.026 0.000 0.825 210 A HN 0.511 nan 8.150 nan 0.000 0.447 211 K N -0.003 120.382 120.400 -0.025 0.000 2.057 211 K HA -0.054 4.264 4.320 -0.003 0.000 0.207 211 K C 2.210 178.796 176.600 -0.023 0.000 1.049 211 K CA 1.098 57.371 56.287 -0.022 0.000 0.931 211 K CB -0.330 32.156 32.500 -0.024 0.000 0.714 211 K HN 0.406 nan 8.250 nan 0.000 0.440 212 A N 1.109 123.913 122.820 -0.025 0.000 2.032 212 A HA -0.138 4.180 4.320 -0.003 0.000 0.221 212 A C 2.272 179.841 177.584 -0.026 0.000 1.165 212 A CA 1.373 53.395 52.037 -0.026 0.000 0.645 212 A CB -0.645 18.342 19.000 -0.022 0.000 0.807 212 A HN 0.089 nan 8.150 nan 0.000 0.453 213 V N -0.219 119.680 119.914 -0.024 0.000 2.407 213 V HA -0.191 3.928 4.120 -0.003 0.000 0.248 213 V C 2.765 178.847 176.094 -0.019 0.000 1.055 213 V CA 1.810 64.097 62.300 -0.022 0.000 1.049 213 V CB -1.352 30.459 31.823 -0.022 0.000 0.662 213 V HN 0.623 nan 8.190 nan 0.000 0.455 214 G N -0.264 108.525 108.800 -0.018 0.000 2.462 214 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.220 214 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.220 214 G C 1.668 176.555 174.900 -0.021 0.000 1.121 214 G CA 0.802 45.892 45.100 -0.016 0.000 0.758 214 G HN 0.496 nan 8.290 nan 0.000 0.559 215 K N -0.108 120.274 120.400 -0.030 0.000 2.116 215 K HA 0.038 4.356 4.320 -0.003 0.000 0.203 215 K C 2.606 179.174 176.600 -0.052 0.000 1.052 215 K CA 1.216 57.477 56.287 -0.044 0.000 0.952 215 K CB -0.035 32.431 32.500 -0.056 0.000 0.729 215 K HN 0.352 nan 8.250 nan 0.000 0.446 216 V N -1.246 118.642 119.914 -0.044 0.000 2.951 216 V HA 0.112 4.230 4.120 -0.003 0.000 0.255 216 V C 0.732 176.823 176.094 -0.005 0.000 1.088 216 V CA 0.619 62.901 62.300 -0.030 0.000 1.109 216 V CB -0.317 31.497 31.823 -0.015 0.000 0.724 216 V HN 0.047 nan 8.190 nan 0.000 0.471 217 L N 1.051 122.268 121.223 -0.010 0.000 2.433 217 L HA 0.449 4.787 4.340 -0.003 0.000 0.256 217 L C -2.009 174.857 176.870 -0.006 0.000 1.063 217 L CA -1.422 53.416 54.840 -0.005 0.000 0.922 217 L CB 1.971 44.025 42.059 -0.008 0.000 1.238 217 L HN 0.003 nan 8.230 nan 0.000 0.466 218 P HA -0.186 nan 4.420 nan 0.000 0.218 218 P C 1.350 178.649 177.300 -0.002 0.000 1.149 218 P CA 0.908 64.005 63.100 -0.004 0.000 0.817 218 P CB 0.183 31.882 31.700 -0.001 0.000 0.785 219 E N 0.446 120.645 120.200 -0.001 0.000 2.233 219 E HA -0.190 4.158 4.350 -0.003 0.000 0.199 219 E C 1.431 178.032 176.600 0.002 0.000 1.004 219 E CA 1.255 57.655 56.400 0.000 0.000 0.819 219 E CB -1.226 28.474 29.700 -0.001 0.000 0.738 219 E HN 0.334 nan 8.360 nan 0.000 0.478 220 L N 1.038 122.261 121.223 -0.000 0.000 2.628 220 L HA 0.155 4.493 4.340 -0.003 0.000 0.229 220 L C 0.748 177.618 176.870 -0.000 0.000 1.137 220 L CA -0.564 54.277 54.840 0.002 0.000 0.909 220 L CB -0.270 41.790 42.059 0.001 0.000 1.137 220 L HN -0.021 nan 8.230 nan 0.000 0.470 221 N N 1.047 119.746 118.700 -0.002 0.000 2.356 221 N HA 0.033 4.772 4.740 -0.003 0.000 0.252 221 N C 1.335 176.844 175.510 -0.002 0.000 1.241 221 N CA 1.440 54.488 53.050 -0.004 0.000 0.861 221 N CB 0.669 39.153 38.487 -0.005 0.000 1.075 221 N HN 0.284 nan 8.380 nan 0.000 0.461 222 G N 2.665 111.463 108.800 -0.003 0.000 2.196 222 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.268 222 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.268 222 G C 0.837 175.739 174.900 0.003 0.000 0.975 222 G CA 0.908 46.007 45.100 -0.001 0.000 0.648 222 G HN 0.671 nan 8.290 nan 0.000 0.538 223 K N -0.913 119.490 120.400 0.006 0.000 2.354 223 K HA 0.435 4.754 4.320 -0.003 0.000 0.194 223 K C 0.652 177.261 176.600 0.015 0.000 1.038 223 K CA 0.231 56.526 56.287 0.013 0.000 1.052 223 K CB 0.550 33.059 32.500 0.016 0.000 0.861 223 K HN 0.373 nan 8.250 nan 0.000 0.535 224 L N 0.119 121.346 121.223 0.006 0.000 2.408 224 L HA 0.414 4.752 4.340 -0.003 0.000 0.268 224 L C -0.288 176.579 176.870 -0.005 0.000 0.986 224 L CA -0.592 54.250 54.840 0.004 0.000 0.820 224 L CB 2.266 44.325 42.059 -0.000 0.000 1.303 224 L HN -0.159 nan 8.230 nan 0.000 0.411 225 T N 0.472 115.023 114.554 -0.006 0.000 2.647 225 T HA 0.914 5.262 4.350 -0.003 0.000 0.295 225 T C -0.732 173.955 174.700 -0.021 0.000 1.126 225 T CA 0.161 62.251 62.100 -0.016 0.000 1.040 225 T CB 2.139 70.996 68.868 -0.017 0.000 1.472 225 T HN 0.960 nan 8.240 nan 0.000 0.500 226 G N 0.343 109.122 108.800 -0.034 0.000 2.336 226 G HA2 0.545 4.504 3.960 -0.003 0.000 0.286 226 G HA3 0.545 4.504 3.960 -0.003 0.000 0.286 226 G C -1.857 172.996 174.900 -0.077 0.000 1.269 226 G CA -0.032 45.040 45.100 -0.046 0.000 0.873 226 G HN 1.166 nan 8.290 nan 0.000 0.494 227 M N -1.773 117.764 119.600 -0.106 0.000 3.012 227 M HA 0.889 5.368 4.480 -0.003 0.000 0.272 227 M C -0.691 175.481 176.300 -0.214 0.000 1.187 227 M CA -0.512 54.684 55.300 -0.173 0.000 0.813 227 M CB 1.133 33.593 32.600 -0.234 0.000 1.626 227 M HN 2.080 nan 8.290 nan 0.000 0.507 228 A N 0.360 123.013 122.820 -0.279 0.000 2.380 228 A HA 0.953 5.271 4.320 -0.003 0.000 0.315 228 A C -1.805 175.514 177.584 -0.441 0.000 1.101 228 A CA -0.566 51.333 52.037 -0.229 0.000 0.771 228 A CB 0.981 19.913 19.000 -0.113 0.000 1.287 228 A HN 0.674 nan 8.150 nan 0.000 0.436 229 F N 1.628 121.597 119.950 0.032 0.000 2.460 229 F HA 0.469 4.995 4.527 -0.003 0.000 0.341 229 F C 0.677 176.511 175.800 0.056 0.000 1.130 229 F CA -0.561 57.457 58.000 0.031 0.000 0.962 229 F CB 1.610 40.623 39.000 0.022 0.000 1.171 229 F HN 0.409 nan 8.300 nan 0.000 0.436 230 R N 2.595 123.219 120.500 0.206 0.000 2.390 230 R HA 0.631 4.969 4.340 -0.003 0.000 0.291 230 R C -0.468 175.923 176.300 0.151 0.000 1.070 230 R CA -0.402 55.798 56.100 0.167 0.000 1.014 230 R CB 1.500 31.864 30.300 0.107 0.000 1.007 230 R HN 0.579 nan 8.270 nan 0.000 0.466 231 V N 0.091 120.078 119.914 0.122 0.000 3.102 231 V HA 0.543 4.661 4.120 -0.003 0.000 0.312 231 V C -2.484 173.646 176.094 0.060 0.000 1.135 231 V CA -2.601 59.748 62.300 0.082 0.000 1.022 231 V CB 2.463 34.328 31.823 0.069 0.000 1.056 231 V HN 0.467 nan 8.190 nan 0.000 0.436 232 P HA 0.201 nan 4.420 nan 0.000 0.232 232 P C -0.128 177.185 177.300 0.022 0.000 1.738 232 P CA 0.488 63.606 63.100 0.030 0.000 0.948 232 P CB -0.949 30.764 31.700 0.021 0.000 1.943 233 T N -3.237 111.331 114.554 0.024 0.000 2.887 233 T HA 0.482 4.830 4.350 -0.003 0.000 0.288 233 T C -2.274 172.427 174.700 0.002 0.000 1.021 233 T CA -2.420 59.685 62.100 0.009 0.000 1.000 233 T CB 2.467 71.342 68.868 0.012 0.000 1.034 233 T HN -0.168 nan 8.240 nan 0.000 0.467 234 P HA 0.194 nan 4.420 nan 0.000 0.235 234 P C -0.104 177.177 177.300 -0.032 0.000 1.177 234 P CA 0.385 63.473 63.100 -0.020 0.000 0.785 234 P CB 0.127 31.805 31.700 -0.038 0.000 0.885 235 N N -1.404 117.269 118.700 -0.045 0.000 2.745 235 N HA 0.361 5.099 4.740 -0.003 0.000 0.256 235 N C -1.925 173.551 175.510 -0.056 0.000 1.268 235 N CA -0.361 52.659 53.050 -0.050 0.000 0.887 235 N CB 1.296 39.753 38.487 -0.050 0.000 1.575 235 N HN -0.287 nan 8.380 nan 0.000 0.496 236 V N 0.273 120.130 119.914 -0.095 0.000 3.313 236 V HA -0.063 4.055 4.120 -0.003 0.000 0.477 236 V C -0.734 175.240 176.094 -0.199 0.000 0.682 236 V CA 0.057 62.299 62.300 -0.097 0.000 2.019 236 V CB -1.280 30.567 31.823 0.040 0.000 2.473 236 V HN 0.788 nan 8.190 nan 0.000 0.500 237 S N 2.127 117.548 115.700 -0.465 0.000 2.697 237 S HA 0.934 5.402 4.470 -0.003 0.000 0.289 237 S C -0.723 173.552 174.600 -0.542 0.000 1.149 237 S CA -0.328 57.472 58.200 -0.668 0.000 0.850 237 S CB 2.588 64.998 63.200 -1.317 0.000 1.151 237 S HN 1.577 nan 8.310 nan 0.000 0.491 238 V N 1.548 121.266 119.914 -0.326 0.000 2.851 238 V HA 0.602 4.720 4.120 -0.003 0.000 0.307 238 V C -1.344 174.711 176.094 -0.065 0.000 1.129 238 V CA -0.429 61.673 62.300 -0.330 0.000 0.932 238 V CB 1.941 33.206 31.823 -0.930 0.000 1.024 238 V HN 0.685 nan 8.190 nan 0.000 0.426 239 V N 5.007 124.905 119.914 -0.027 0.000 2.539 239 V HA 0.567 4.685 4.120 -0.003 0.000 0.292 239 V C -0.591 175.425 176.094 -0.130 0.000 1.045 239 V CA -0.264 62.022 62.300 -0.022 0.000 0.945 239 V CB 1.873 33.686 31.823 -0.017 0.000 0.993 239 V HN 0.948 nan 8.190 nan 0.000 0.464 240 D N 4.471 124.821 120.400 -0.083 0.000 2.389 240 D HA 0.291 4.929 4.640 -0.003 0.000 0.256 240 D C -1.285 174.980 176.300 -0.058 0.000 1.239 240 D CA -0.401 53.542 54.000 -0.095 0.000 0.925 240 D CB 1.475 42.229 40.800 -0.076 0.000 1.145 240 D HN 0.315 nan 8.370 nan 0.000 0.542 241 L N 3.294 124.482 121.223 -0.058 0.000 2.287 241 L HA 0.560 4.898 4.340 -0.003 0.000 0.287 241 L C -0.671 176.160 176.870 -0.064 0.000 1.022 241 L CA -0.059 54.757 54.840 -0.039 0.000 0.814 241 L CB 1.709 43.761 42.059 -0.012 0.000 1.217 241 L HN 0.233 nan 8.230 nan 0.000 0.420 242 T N 5.508 120.013 114.554 -0.081 0.000 2.770 242 T HA 0.607 4.955 4.350 -0.003 0.000 0.297 242 T C -0.553 174.075 174.700 -0.121 0.000 0.997 242 T CA -0.395 61.602 62.100 -0.172 0.000 0.949 242 T CB 0.771 69.530 68.868 -0.181 0.000 0.941 242 T HN 0.521 nan 8.240 nan 0.000 0.457 243 V N 1.788 121.616 119.914 -0.144 0.000 2.656 243 V HA 0.647 4.766 4.120 -0.003 0.000 0.307 243 V C -0.330 175.811 176.094 0.079 0.000 1.051 243 V CA -1.395 60.902 62.300 -0.004 0.000 0.893 243 V CB 1.867 33.705 31.823 0.025 0.000 0.999 243 V HN 0.695 nan 8.190 nan 0.000 0.426 244 R N 3.566 124.184 120.500 0.198 0.000 2.234 244 R HA 0.596 4.935 4.340 -0.003 0.000 0.324 244 R C -0.926 175.461 176.300 0.144 0.000 1.054 244 R CA -0.453 55.796 56.100 0.248 0.000 0.912 244 R CB 1.142 31.567 30.300 0.209 0.000 1.030 244 R HN 0.731 nan 8.270 nan 0.000 0.455 245 L N 2.913 124.213 121.223 0.128 0.000 2.289 245 L HA 0.159 4.498 4.340 -0.003 0.000 0.285 245 L C 1.670 178.599 176.870 0.097 0.000 1.049 245 L CA -0.138 54.766 54.840 0.106 0.000 0.804 245 L CB 1.518 43.612 42.059 0.059 0.000 1.195 245 L HN 0.705 nan 8.230 nan 0.000 0.428 246 E N 2.783 123.044 120.200 0.102 0.000 2.051 246 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 246 E C 0.595 177.247 176.600 0.086 0.000 0.991 246 E CA 1.176 57.625 56.400 0.082 0.000 0.799 246 E CB 0.381 30.124 29.700 0.073 0.000 0.748 246 E HN 0.421 nan 8.360 nan 0.000 0.449 247 K N 0.206 120.682 120.400 0.127 0.000 2.185 247 K HA 0.387 4.705 4.320 -0.003 0.000 0.269 247 K C -1.162 175.500 176.600 0.104 0.000 0.987 247 K CA -0.361 56.006 56.287 0.134 0.000 0.865 247 K CB 1.465 34.083 32.500 0.197 0.000 1.090 247 K HN 0.072 nan 8.250 nan 0.000 0.450 248 A N 2.630 125.486 122.820 0.061 0.000 2.546 248 A HA 0.423 4.741 4.320 -0.003 0.000 0.243 248 A C -0.495 177.069 177.584 -0.035 0.000 1.063 248 A CA 0.249 52.292 52.037 0.010 0.000 0.757 248 A CB 0.043 19.055 19.000 0.020 0.000 0.991 248 A HN 0.756 nan 8.150 nan 0.000 0.503 249 A N 2.732 125.455 122.820 -0.161 0.000 2.437 249 A HA 0.674 4.992 4.320 -0.003 0.000 0.293 249 A C 0.154 177.615 177.584 -0.204 0.000 1.038 249 A CA 0.070 51.916 52.037 -0.318 0.000 0.708 249 A CB 0.595 18.940 19.000 -1.092 0.000 1.251 249 A HN 1.707 nan 8.150 nan 0.000 0.409 250 T N -0.296 114.198 114.554 -0.100 0.000 2.860 250 T HA 0.250 4.598 4.350 -0.003 0.000 0.299 250 T C 0.874 175.566 174.700 -0.014 0.000 1.045 250 T CA 0.215 62.305 62.100 -0.016 0.000 1.071 250 T CB 0.301 69.184 68.868 0.026 0.000 0.985 250 T HN 0.643 nan 8.240 nan 0.000 0.537 251 Y N 0.903 121.185 120.300 -0.031 0.000 2.352 251 Y HA -0.047 4.501 4.550 -0.003 0.000 0.292 251 Y C 2.462 178.393 175.900 0.052 0.000 1.136 251 Y CA 1.574 59.679 58.100 0.008 0.000 1.227 251 Y CB -0.142 38.337 38.460 0.031 0.000 0.991 251 Y HN 0.704 nan 8.280 nan 0.000 0.545 252 E N 0.095 120.355 120.200 0.099 0.000 2.106 252 E HA -0.230 4.118 4.350 -0.003 0.000 0.192 252 E C 2.029 178.630 176.600 0.001 0.000 0.984 252 E CA 1.318 57.755 56.400 0.060 0.000 0.806 252 E CB -0.277 29.469 29.700 0.077 0.000 0.750 252 E HN 0.659 nan 8.360 nan 0.000 0.458 253 Q N -0.019 119.776 119.800 -0.008 0.000 2.119 253 Q HA -0.027 4.311 4.340 -0.003 0.000 0.201 253 Q C 2.341 178.379 176.000 0.064 0.000 0.972 253 Q CA 0.708 56.532 55.803 0.035 0.000 0.847 253 Q CB 0.009 28.780 28.738 0.054 0.000 0.903 253 Q HN 0.284 nan 8.270 nan 0.000 0.433 254 I N 0.503 120.998 120.570 -0.125 0.000 2.252 254 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 254 I C 2.058 178.051 176.117 -0.207 0.000 1.102 254 I CA 1.092 62.302 61.300 -0.151 0.000 1.385 254 I CB -0.109 37.674 38.000 -0.361 0.000 1.064 254 I HN 0.093 nan 8.210 nan 0.000 0.414 255 K N 0.963 121.226 120.400 -0.228 0.000 2.032 255 K HA -0.173 4.146 4.320 -0.003 0.000 0.209 255 K C 2.264 178.789 176.600 -0.125 0.000 1.048 255 K CA 1.666 57.910 56.287 -0.072 0.000 0.927 255 K CB -0.307 32.258 32.500 0.109 0.000 0.712 255 K HN 0.311 nan 8.250 nan 0.000 0.441 256 A N 1.366 124.125 122.820 -0.102 0.000 1.902 256 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 256 A C 2.362 179.858 177.584 -0.147 0.000 1.181 256 A CA 1.789 53.748 52.037 -0.130 0.000 0.623 256 A CB -0.742 18.224 19.000 -0.056 0.000 0.818 256 A HN 0.341 nan 8.150 nan 0.000 0.443 257 A N -0.441 122.327 122.820 -0.086 0.000 1.883 257 A HA -0.065 4.254 4.320 -0.003 0.000 0.217 257 A C 2.238 179.716 177.584 -0.176 0.000 1.186 257 A CA 2.042 54.012 52.037 -0.112 0.000 0.624 257 A CB -1.020 17.955 19.000 -0.041 0.000 0.822 257 A HN 0.444 nan 8.150 nan 0.000 0.444 258 V N -0.004 119.763 119.914 -0.245 0.000 2.358 258 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 258 V C 2.498 178.467 176.094 -0.209 0.000 1.047 258 V CA 2.270 64.409 62.300 -0.268 0.000 1.035 258 V CB -0.671 30.806 31.823 -0.576 0.000 0.658 258 V HN 0.644 nan 8.190 nan 0.000 0.452 259 K N 0.281 120.445 120.400 -0.393 0.000 2.097 259 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 259 K C 2.156 178.590 176.600 -0.276 0.000 1.049 259 K CA 1.531 57.482 56.287 -0.560 0.000 0.933 259 K CB -0.270 31.673 32.500 -0.929 0.000 0.717 259 K HN 0.450 nan 8.250 nan 0.000 0.442 260 A N 0.652 123.344 122.820 -0.214 0.000 1.929 260 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 260 A C 2.225 179.742 177.584 -0.110 0.000 1.176 260 A CA 1.453 53.404 52.037 -0.142 0.000 0.628 260 A CB -0.515 18.410 19.000 -0.125 0.000 0.816 260 A HN 0.426 nan 8.150 nan 0.000 0.444 261 A N 0.033 122.785 122.820 -0.114 0.000 1.930 261 A HA 0.203 4.521 4.320 -0.003 0.000 0.217 261 A C 2.473 180.020 177.584 -0.061 0.000 1.175 261 A CA 1.864 53.849 52.037 -0.087 0.000 0.627 261 A CB -0.936 18.009 19.000 -0.092 0.000 0.815 261 A HN 0.974 nan 8.150 nan 0.000 0.443 262 A N -0.156 122.633 122.820 -0.052 0.000 1.902 262 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 262 A C 1.882 179.458 177.584 -0.014 0.000 1.181 262 A CA 1.761 53.795 52.037 -0.005 0.000 0.623 262 A CB -0.443 18.588 19.000 0.052 0.000 0.818 262 A HN 0.618 nan 8.150 nan 0.000 0.443 263 E N -0.972 119.203 120.200 -0.042 0.000 2.442 263 E HA 0.152 4.500 4.350 -0.003 0.000 0.195 263 E C 1.534 178.113 176.600 -0.036 0.000 1.030 263 E CA 0.251 56.630 56.400 -0.035 0.000 0.869 263 E CB 0.118 29.789 29.700 -0.050 0.000 0.857 263 E HN 0.589 nan 8.360 nan 0.000 0.505 264 G N 0.695 109.468 108.800 -0.046 0.000 3.374 264 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.200 264 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.200 264 G C 0.793 175.668 174.900 -0.041 0.000 1.801 264 G CA -0.220 44.854 45.100 -0.045 0.000 0.842 264 G HN 0.068 nan 8.290 nan 0.000 0.688 265 E N -0.705 119.467 120.200 -0.047 0.000 2.418 265 E HA 0.139 4.487 4.350 -0.003 0.000 0.197 265 E C 1.812 178.381 176.600 -0.052 0.000 1.026 265 E CA 0.443 56.816 56.400 -0.045 0.000 0.862 265 E CB -0.055 29.616 29.700 -0.048 0.000 0.799 265 E HN 0.316 nan 8.360 nan 0.000 0.518 266 M N 0.575 120.143 119.600 -0.053 0.000 2.576 266 M HA 0.142 4.620 4.480 -0.003 0.000 0.322 266 M C -0.166 176.110 176.300 -0.040 0.000 1.184 266 M CA -0.299 54.967 55.300 -0.057 0.000 0.967 266 M CB 0.637 33.202 32.600 -0.057 0.000 1.372 266 M HN -0.193 nan 8.290 nan 0.000 0.509 267 K N 0.569 120.950 120.400 -0.031 0.000 2.484 267 K HA 0.166 4.485 4.320 -0.003 0.000 0.280 267 K C 1.145 177.735 176.600 -0.017 0.000 1.013 267 K CA 1.491 57.769 56.287 -0.015 0.000 1.029 267 K CB 0.292 32.785 32.500 -0.012 0.000 0.902 267 K HN 0.451 nan 8.250 nan 0.000 0.481 268 G N 1.825 110.625 108.800 -0.001 0.000 2.268 268 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.240 268 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.240 268 G C 0.562 175.456 174.900 -0.010 0.000 1.010 268 G CA 0.242 45.341 45.100 -0.001 0.000 0.618 268 G HN 0.462 nan 8.290 nan 0.000 0.516 269 V N 0.496 120.393 119.914 -0.028 0.000 2.602 269 V HA 0.468 4.586 4.120 -0.003 0.000 0.235 269 V C 1.400 177.490 176.094 -0.007 0.000 1.087 269 V CA 0.999 63.272 62.300 -0.045 0.000 1.117 269 V CB 0.144 31.906 31.823 -0.102 0.000 0.820 269 V HN 0.342 nan 8.190 nan 0.000 0.490 270 L N 1.011 122.234 121.223 0.001 0.000 2.289 270 L HA 0.704 5.042 4.340 -0.003 0.000 0.285 270 L C 0.181 177.099 176.870 0.079 0.000 1.049 270 L CA -0.009 54.854 54.840 0.038 0.000 0.804 270 L CB 1.038 43.110 42.059 0.021 0.000 1.195 270 L HN 0.347 nan 8.230 nan 0.000 0.428 271 G N 2.862 111.738 108.800 0.127 0.000 2.568 271 G HA2 0.477 4.435 3.960 -0.003 0.000 0.313 271 G HA3 0.477 4.435 3.960 -0.003 0.000 0.313 271 G C -2.307 172.764 174.900 0.286 0.000 1.227 271 G CA -0.349 44.858 45.100 0.179 0.000 0.979 271 G HN 0.540 nan 8.290 nan 0.000 0.486 272 Y N -0.570 119.827 120.300 0.162 0.000 2.479 272 Y HA 0.650 5.199 4.550 -0.003 0.000 0.338 272 Y C -0.547 175.483 175.900 0.217 0.000 1.055 272 Y CA -0.624 57.606 58.100 0.217 0.000 1.023 272 Y CB 2.560 41.104 38.460 0.140 0.000 1.287 272 Y HN 0.799 nan 8.280 nan 0.000 0.447 273 T N 3.843 118.269 114.554 -0.213 0.000 2.894 273 T HA 0.373 4.722 4.350 -0.003 0.000 0.309 273 T C -0.829 173.738 174.700 -0.221 0.000 1.208 273 T CA -0.490 61.576 62.100 -0.057 0.000 1.016 273 T CB 1.543 70.487 68.868 0.127 0.000 1.192 273 T HN 0.822 nan 8.240 nan 0.000 0.491 274 E N 1.395 121.592 120.200 -0.004 0.000 2.693 274 E HA 0.208 4.557 4.350 -0.003 0.000 0.214 274 E C -0.818 175.816 176.600 0.056 0.000 0.990 274 E CA -0.415 56.008 56.400 0.040 0.000 1.047 274 E CB 0.596 30.380 29.700 0.140 0.000 1.039 274 E HN 0.468 nan 8.360 nan 0.000 0.475 275 D N 1.014 121.443 120.400 0.049 0.000 2.348 275 D HA 0.080 4.718 4.640 -0.003 0.000 0.249 275 D C -0.104 176.211 176.300 0.026 0.000 1.110 275 D CA -0.250 53.768 54.000 0.030 0.000 0.967 275 D CB 0.825 41.629 40.800 0.006 0.000 1.139 275 D HN -0.118 nan 8.370 nan 0.000 0.466 276 D N 1.041 121.444 120.400 0.005 0.000 2.600 276 D HA 0.073 4.711 4.640 -0.003 0.000 0.226 276 D C -0.026 176.260 176.300 -0.024 0.000 1.119 276 D CA -0.005 53.998 54.000 0.005 0.000 1.051 276 D CB -0.208 40.591 40.800 -0.003 0.000 1.106 276 D HN 0.082 nan 8.370 nan 0.000 0.491 277 V N -0.731 119.178 119.914 -0.008 0.000 2.686 277 V HA 0.633 4.751 4.120 -0.003 0.000 0.295 277 V C 0.655 176.674 176.094 -0.124 0.000 1.057 277 V CA -0.764 61.462 62.300 -0.124 0.000 1.012 277 V CB 1.426 33.168 31.823 -0.134 0.000 1.006 277 V HN 0.100 nan 8.190 nan 0.000 0.477 278 V N 0.883 120.612 119.914 -0.308 0.000 3.182 278 V HA 0.667 4.785 4.120 -0.003 0.000 0.311 278 V C 1.314 177.012 176.094 -0.659 0.000 1.221 278 V CA 0.148 62.264 62.300 -0.307 0.000 1.060 278 V CB 0.992 32.732 31.823 -0.139 0.000 1.164 278 V HN 1.118 nan 8.190 nan 0.000 0.466 279 S N -0.208 115.198 115.700 -0.489 0.000 2.387 279 S HA -0.166 4.302 4.470 -0.003 0.000 0.226 279 S C 1.742 176.186 174.600 -0.261 0.000 1.026 279 S CA 1.608 59.533 58.200 -0.457 0.000 0.972 279 S CB -1.334 61.876 63.200 0.017 0.000 0.814 279 S HN 1.389 nan 8.310 nan 0.000 0.477 280 T N 0.017 114.440 114.554 -0.218 0.000 2.977 280 T HA -0.063 4.285 4.350 -0.003 0.000 0.271 280 T C 1.044 175.586 174.700 -0.263 0.000 1.105 280 T CA 1.219 63.211 62.100 -0.180 0.000 1.116 280 T CB -0.569 68.214 68.868 -0.142 0.000 0.878 280 T HN 0.278 nan 8.240 nan 0.000 0.509 281 D N 0.679 120.800 120.400 -0.465 0.000 2.312 281 D HA 0.046 4.684 4.640 -0.003 0.000 0.211 281 D C 0.530 176.304 176.300 -0.877 0.000 0.964 281 D CA 0.661 54.239 54.000 -0.703 0.000 0.877 281 D CB -0.175 40.053 40.800 -0.954 0.000 0.924 281 D HN 0.530 nan 8.370 nan 0.000 0.515 282 F N -0.043 119.765 119.950 -0.238 0.000 2.654 282 F HA 0.190 4.715 4.527 -0.003 0.000 0.303 282 F C 0.629 176.404 175.800 -0.043 0.000 1.099 282 F CA -0.909 57.014 58.000 -0.128 0.000 1.270 282 F CB -0.348 38.573 39.000 -0.131 0.000 1.024 282 F HN -0.315 nan 8.300 nan 0.000 0.548 283 N N 1.183 119.907 118.700 0.040 0.000 2.416 283 N HA 0.377 5.116 4.740 -0.003 0.000 0.265 283 N C 0.959 176.546 175.510 0.128 0.000 1.195 283 N CA 1.171 54.277 53.050 0.092 0.000 0.943 283 N CB 0.407 38.905 38.487 0.019 0.000 1.115 283 N HN 0.460 nan 8.380 nan 0.000 0.481 284 G N 1.944 110.855 108.800 0.185 0.000 2.163 284 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.213 284 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.213 284 G C -0.125 174.823 174.900 0.081 0.000 0.991 284 G CA -0.460 44.703 45.100 0.104 0.000 0.653 284 G HN 0.556 nan 8.290 nan 0.000 0.518 285 E N 0.637 120.916 120.200 0.132 0.000 2.344 285 E HA 0.440 4.788 4.350 -0.003 0.000 0.270 285 E C 0.828 177.499 176.600 0.118 0.000 1.021 285 E CA -0.061 56.431 56.400 0.152 0.000 0.887 285 E CB 1.699 31.557 29.700 0.263 0.000 0.997 285 E HN 0.188 nan 8.360 nan 0.000 0.429 289 S N 0.867 116.600 115.700 0.056 0.000 2.706 289 S HA 0.617 5.086 4.470 -0.003 0.000 0.270 289 S C -1.387 173.256 174.600 0.071 0.000 1.163 289 S CA -0.385 57.845 58.200 0.050 0.000 1.042 289 S CB 1.370 64.580 63.200 0.017 0.000 1.079 289 S HN 0.415 nan 8.310 nan 0.000 0.474 290 V N 5.733 125.671 119.914 0.041 0.000 2.304 290 V HA 0.448 4.567 4.120 -0.003 0.000 0.278 290 V C -0.096 176.046 176.094 0.079 0.000 1.018 290 V CA -0.781 61.549 62.300 0.049 0.000 0.814 290 V CB 0.551 32.328 31.823 -0.076 0.000 1.021 290 V HN 0.874 nan 8.190 nan 0.000 0.440 291 F N 4.092 124.045 119.950 0.005 0.000 2.602 291 F HA 0.130 4.655 4.527 -0.003 0.000 0.385 291 F C 0.685 176.436 175.800 -0.080 0.000 1.063 291 F CA 0.432 58.413 58.000 -0.031 0.000 1.233 291 F CB 0.420 39.431 39.000 0.018 0.000 1.067 291 F HN 0.553 nan 8.300 nan 0.000 0.564 292 D N 5.700 125.756 120.400 -0.572 0.000 2.443 292 D HA 0.325 4.964 4.640 -0.003 0.000 0.221 292 D C 0.585 176.541 176.300 -0.573 0.000 1.097 292 D CA 0.172 53.965 54.000 -0.346 0.000 0.865 292 D CB 1.438 42.204 40.800 -0.056 0.000 1.034 292 D HN 0.681 nan 8.370 nan 0.000 0.511 293 A N 4.905 127.524 122.820 -0.334 0.000 1.855 293 A HA -0.141 4.177 4.320 -0.003 0.000 0.215 293 A C 1.926 179.593 177.584 0.139 0.000 1.191 293 A CA 1.094 53.130 52.037 -0.000 0.000 0.613 293 A CB -0.156 18.897 19.000 0.089 0.000 0.829 293 A HN 0.567 nan 8.150 nan 0.000 0.442 294 K N -0.266 120.165 120.400 0.053 0.000 2.209 294 K HA -0.015 4.303 4.320 -0.003 0.000 0.204 294 K C 2.107 178.691 176.600 -0.026 0.000 1.048 294 K CA 0.940 57.248 56.287 0.036 0.000 0.940 294 K CB -0.236 32.285 32.500 0.034 0.000 0.729 294 K HN 0.455 nan 8.250 nan 0.000 0.451 295 A N 1.560 124.354 122.820 -0.044 0.000 1.970 295 A HA 0.057 4.375 4.320 -0.003 0.000 0.216 295 A C 1.395 178.908 177.584 -0.118 0.000 1.170 295 A CA 0.946 52.943 52.037 -0.066 0.000 0.645 295 A CB -0.503 18.464 19.000 -0.054 0.000 0.816 295 A HN 0.321 nan 8.150 nan 0.000 0.447 296 G N -1.175 107.556 108.800 -0.116 0.000 2.599 296 G HA2 0.469 4.427 3.960 -0.003 0.000 0.264 296 G HA3 0.469 4.427 3.960 -0.003 0.000 0.264 296 G C -0.577 174.156 174.900 -0.278 0.000 1.200 296 G CA -0.134 44.913 45.100 -0.089 0.000 0.896 296 G HN 0.554 nan 8.290 nan 0.000 0.536 297 I N -0.541 119.886 120.570 -0.238 0.000 2.731 297 I HA 0.545 4.713 4.170 -0.003 0.000 0.289 297 I C -0.413 175.601 176.117 -0.171 0.000 1.399 297 I CA -0.754 60.361 61.300 -0.308 0.000 1.048 297 I CB 1.780 39.662 38.000 -0.197 0.000 1.345 297 I HN 0.736 nan 8.210 nan 0.000 0.425 298 A N 5.752 128.477 122.820 -0.157 0.000 2.312 298 A HA 0.549 4.867 4.320 -0.003 0.000 0.326 298 A C 0.005 177.580 177.584 -0.014 0.000 1.172 298 A CA -0.484 51.536 52.037 -0.028 0.000 0.821 298 A CB 1.450 20.490 19.000 0.066 0.000 1.166 298 A HN 0.811 nan 8.150 nan 0.000 0.493 299 L N 1.555 122.805 121.223 0.046 0.000 2.102 299 L HA 0.170 4.508 4.340 -0.003 0.000 0.202 299 L C 0.651 177.573 176.870 0.087 0.000 1.076 299 L CA 2.214 57.113 54.840 0.098 0.000 0.761 299 L CB -0.621 41.582 42.059 0.240 0.000 0.921 299 L HN 0.987 nan 8.230 nan 0.000 0.444 300 N N -4.102 114.665 118.700 0.112 0.000 3.204 300 N HA 0.179 4.917 4.740 -0.003 0.000 0.285 300 N C -0.096 175.458 175.510 0.073 0.000 1.536 300 N CA -0.381 52.717 53.050 0.079 0.000 0.832 300 N CB -0.213 38.319 38.487 0.075 0.000 1.645 300 N HN -0.243 nan 8.380 nan 0.000 0.586 301 D N -1.149 119.278 120.400 0.045 0.000 2.384 301 D HA -0.025 4.613 4.640 -0.003 0.000 0.222 301 D C -0.119 176.187 176.300 0.010 0.000 0.976 301 D CA 1.142 55.150 54.000 0.014 0.000 0.915 301 D CB -0.413 40.389 40.800 0.004 0.000 0.896 301 D HN 0.542 nan 8.370 nan 0.000 0.523 302 N N -1.274 117.466 118.700 0.066 0.000 2.159 302 N HA 0.108 4.846 4.740 -0.003 0.000 0.217 302 N C -0.805 174.834 175.510 0.215 0.000 1.223 302 N CA -0.217 52.889 53.050 0.094 0.000 0.896 302 N CB 1.015 39.546 38.487 0.074 0.000 1.064 302 N HN -0.091 nan 8.380 nan 0.000 0.518 303 F N 1.294 121.242 119.950 -0.003 0.000 2.671 303 F HA 0.558 5.083 4.527 -0.003 0.000 0.332 303 F C -1.284 174.527 175.800 0.018 0.000 1.189 303 F CA -1.209 56.795 58.000 0.008 0.000 0.988 303 F CB 1.063 40.067 39.000 0.006 0.000 1.258 303 F HN -0.317 nan 8.300 nan 0.000 0.471 304 V N 6.139 125.893 119.914 -0.266 0.000 2.971 304 V HA 0.561 4.679 4.120 -0.003 0.000 0.309 304 V C -1.594 174.353 176.094 -0.244 0.000 1.130 304 V CA -0.740 61.459 62.300 -0.168 0.000 0.964 304 V CB 2.281 34.107 31.823 0.006 0.000 1.029 304 V HN 0.720 nan 8.190 nan 0.000 0.427 305 K N 5.807 126.115 120.400 -0.153 0.000 2.265 305 K HA 0.666 4.984 4.320 -0.003 0.000 0.267 305 K C -1.599 174.991 176.600 -0.017 0.000 0.994 305 K CA -0.586 55.626 56.287 -0.125 0.000 0.860 305 K CB 1.152 33.564 32.500 -0.147 0.000 1.099 305 K HN 0.713 nan 8.250 nan 0.000 0.448 306 L N 4.587 125.807 121.223 -0.006 0.000 2.329 306 L HA 0.546 4.884 4.340 -0.003 0.000 0.279 306 L C -0.479 176.324 176.870 -0.111 0.000 1.014 306 L CA -1.275 53.580 54.840 0.025 0.000 0.814 306 L CB 1.790 43.957 42.059 0.179 0.000 1.257 306 L HN 0.398 nan 8.230 nan 0.000 0.424 307 V N 1.204 120.952 119.914 -0.276 0.000 2.540 307 V HA 0.727 4.845 4.120 -0.003 0.000 0.302 307 V C -0.668 175.167 176.094 -0.432 0.000 1.035 307 V CA 0.018 62.107 62.300 -0.351 0.000 0.873 307 V CB 1.966 33.560 31.823 -0.381 0.000 0.992 307 V HN 0.776 nan 8.190 nan 0.000 0.428 308 S N 5.659 121.155 115.700 -0.339 0.000 2.557 308 S HA 0.693 5.161 4.470 -0.003 0.000 0.291 308 S C -1.266 173.173 174.600 -0.268 0.000 1.116 308 S CA -0.599 57.464 58.200 -0.228 0.000 0.992 308 S CB 1.001 64.182 63.200 -0.033 0.000 1.028 308 S HN 0.813 nan 8.310 nan 0.000 0.484 309 W N 4.109 125.271 121.300 -0.230 0.000 2.313 309 W HA 0.590 5.248 4.660 -0.003 0.000 0.328 309 W C -0.461 175.998 176.519 -0.100 0.000 1.197 309 W CA -0.302 56.852 57.345 -0.318 0.000 1.235 309 W CB 0.821 29.686 29.460 -0.992 0.000 1.158 309 W HN 0.667 nan 8.180 nan 0.000 0.578 310 Y N -0.340 120.002 120.300 0.070 0.000 2.482 310 Y HA 0.282 4.831 4.550 -0.002 0.000 0.334 310 Y C -1.049 174.915 175.900 0.107 0.000 1.091 310 Y CA -2.232 55.902 58.100 0.057 0.000 1.027 310 Y CB 0.737 39.222 38.460 0.042 0.000 1.306 310 Y HN 0.321 nan 8.280 nan 0.000 0.446 311 D N 3.829 124.333 120.400 0.175 0.000 2.374 311 D HA 0.033 4.671 4.640 -0.003 0.000 0.240 311 D C 0.688 177.087 176.300 0.165 0.000 1.229 311 D CA 0.065 54.137 54.000 0.121 0.000 0.895 311 D CB 0.493 41.398 40.800 0.174 0.000 1.046 311 D HN 0.832 nan 8.370 nan 0.000 0.498 312 N N 3.419 122.148 118.700 0.048 0.000 2.272 312 N HA -0.209 4.529 4.740 -0.003 0.000 0.185 312 N C 0.857 176.483 175.510 0.193 0.000 1.014 312 N CA 1.040 54.194 53.050 0.175 0.000 0.870 312 N CB 0.104 38.603 38.487 0.019 0.000 0.975 312 N HN 0.561 nan 8.380 nan 0.000 0.433 313 E N 0.277 120.579 120.200 0.171 0.000 2.038 313 E HA 0.010 4.358 4.350 -0.003 0.000 0.190 313 E C 1.801 178.497 176.600 0.160 0.000 0.967 313 E CA 1.250 57.759 56.400 0.181 0.000 0.816 313 E CB -0.023 29.820 29.700 0.238 0.000 0.784 313 E HN 0.301 nan 8.360 nan 0.000 0.456 314 T N 0.438 115.055 114.554 0.105 0.000 2.737 314 T HA -0.110 4.238 4.350 -0.003 0.000 0.265 314 T C 1.871 176.627 174.700 0.094 0.000 1.038 314 T CA 1.221 63.338 62.100 0.028 0.000 1.144 314 T CB -0.641 68.209 68.868 -0.029 0.000 0.866 314 T HN 0.320 nan 8.240 nan 0.000 0.434 315 G N 0.051 108.941 108.800 0.150 0.000 2.453 315 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.215 315 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.215 315 G C 1.375 176.365 174.900 0.151 0.000 1.201 315 G CA 0.734 45.923 45.100 0.148 0.000 0.784 315 G HN 0.495 nan 8.290 nan 0.000 0.545 316 Y N 2.000 122.362 120.300 0.103 0.000 2.139 316 Y HA -0.220 4.329 4.550 -0.003 0.000 0.282 316 Y C 3.180 179.128 175.900 0.080 0.000 1.179 316 Y CA 2.033 60.190 58.100 0.095 0.000 1.161 316 Y CB -0.162 38.369 38.460 0.117 0.000 0.970 316 Y HN 0.234 nan 8.280 nan 0.000 0.511 317 S N 0.197 116.004 115.700 0.178 0.000 2.368 317 S HA -0.187 4.281 4.470 -0.003 0.000 0.224 317 S C 1.756 176.363 174.600 0.011 0.000 1.029 317 S CA 1.168 59.428 58.200 0.100 0.000 0.988 317 S CB -0.402 62.865 63.200 0.111 0.000 0.838 317 S HN 0.571 nan 8.310 nan 0.000 0.462 318 N N 0.963 119.672 118.700 0.015 0.000 2.149 318 N HA -0.086 4.652 4.740 -0.003 0.000 0.188 318 N C 1.424 176.925 175.510 -0.015 0.000 1.019 318 N CA 1.054 54.104 53.050 0.000 0.000 0.857 318 N CB -0.114 38.380 38.487 0.011 0.000 0.997 318 N HN 0.187 nan 8.380 nan 0.000 0.426 319 K N 0.615 120.985 120.400 -0.050 0.000 2.305 319 K HA 0.094 4.412 4.320 -0.003 0.000 0.199 319 K C 1.971 178.542 176.600 -0.048 0.000 1.047 319 K CA 0.062 56.328 56.287 -0.036 0.000 0.976 319 K CB -0.373 32.076 32.500 -0.086 0.000 0.765 319 K HN -0.058 nan 8.250 nan 0.000 0.474 320 V N 1.042 120.855 119.914 -0.169 0.000 2.295 320 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 320 V C 2.060 178.108 176.094 -0.076 0.000 1.049 320 V CA 1.604 63.817 62.300 -0.144 0.000 1.024 320 V CB -0.412 31.335 31.823 -0.126 0.000 0.648 320 V HN 0.207 nan 8.190 nan 0.000 0.447 321 L N -0.257 120.937 121.223 -0.047 0.000 2.083 321 L HA -0.184 4.154 4.340 -0.003 0.000 0.209 321 L C 2.354 179.208 176.870 -0.026 0.000 1.083 321 L CA 1.476 56.292 54.840 -0.040 0.000 0.752 321 L CB -0.788 41.255 42.059 -0.028 0.000 0.899 321 L HN 0.335 nan 8.230 nan 0.000 0.433 322 D N 0.028 120.443 120.400 0.024 0.000 2.117 322 D HA -0.184 4.454 4.640 -0.003 0.000 0.197 322 D C 2.074 178.407 176.300 0.054 0.000 0.987 322 D CA 1.097 55.164 54.000 0.110 0.000 0.829 322 D CB -0.155 40.780 40.800 0.224 0.000 0.961 322 D HN 0.126 nan 8.370 nan 0.000 0.460 323 L N 0.803 121.995 121.223 -0.052 0.000 2.056 323 L HA -0.046 4.292 4.340 -0.003 0.000 0.207 323 L C 2.113 178.766 176.870 -0.362 0.000 1.078 323 L CA 1.159 55.730 54.840 -0.449 0.000 0.749 323 L CB -0.487 41.369 42.059 -0.338 0.000 0.901 323 L HN -0.009 nan 8.230 nan 0.000 0.433 324 I N -0.392 120.049 120.570 -0.215 0.000 2.163 324 I HA -0.333 3.835 4.170 -0.003 0.000 0.243 324 I C 2.560 178.563 176.117 -0.191 0.000 1.085 324 I CA 1.401 62.582 61.300 -0.198 0.000 1.347 324 I CB -0.693 37.224 38.000 -0.138 0.000 1.044 324 I HN 0.337 nan 8.210 nan 0.000 0.408 325 A N -0.265 122.477 122.820 -0.130 0.000 1.972 325 A HA -0.286 4.032 4.320 -0.003 0.000 0.219 325 A C 2.156 179.668 177.584 -0.121 0.000 1.169 325 A CA 2.014 53.992 52.037 -0.098 0.000 0.635 325 A CB -0.926 18.050 19.000 -0.040 0.000 0.810 325 A HN 0.548 nan 8.150 nan 0.000 0.446 326 H N 0.816 119.727 119.070 -0.266 0.000 2.299 326 H HA -0.048 4.506 4.556 -0.003 0.000 0.302 326 H C 1.767 176.862 175.328 -0.388 0.000 1.078 326 H CA 1.916 57.773 56.048 -0.319 0.000 1.323 326 H CB -0.298 29.153 29.762 -0.518 0.000 1.381 326 H HN 0.524 nan 8.280 nan 0.000 0.498 327 I N -1.721 118.486 120.570 -0.606 0.000 3.176 327 I HA 0.013 4.181 4.170 -0.003 0.000 0.275 327 I C 0.883 176.808 176.117 -0.320 0.000 1.298 327 I CA 1.204 62.029 61.300 -0.792 0.000 1.445 327 I CB 0.032 37.368 38.000 -1.107 0.000 1.075 327 I HN 0.061 nan 8.210 nan 0.000 0.482 328 S N 0.246 115.792 115.700 -0.257 0.000 2.539 328 S HA 0.234 4.703 4.470 -0.003 0.000 0.221 328 S C 0.761 175.282 174.600 -0.132 0.000 0.987 328 S CA -0.450 57.659 58.200 -0.152 0.000 0.929 328 S CB 0.031 63.151 63.200 -0.133 0.000 0.832 328 S HN 0.361 nan 8.310 nan 0.000 0.492 329 K N 0.000 120.293 120.400 -0.178 0.000 2.780 329 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 329 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 329 K CB 0.000 32.385 32.500 -0.192 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543