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 2pec_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE Ac 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 T N -1.946 112.612 114.554 0.007 0.000 3.054 2 T HA 0.261 4.625 4.350 0.025 0.000 0.255 2 T C 0.232 174.864 174.700 -0.113 0.000 1.035 2 T CA 0.861 62.948 62.100 -0.023 0.000 0.941 2 T CB -0.320 68.548 68.868 0.000 0.000 1.026 2 T HN 0.677 nan 8.240 nan 0.000 0.533 3 D N 2.727 123.063 120.400 -0.107 0.000 2.371 3 D HA 0.202 4.856 4.640 0.025 0.000 0.256 3 D C 1.285 177.361 176.300 -0.373 0.000 1.193 3 D CA 0.522 54.424 54.000 -0.162 0.000 0.881 3 D CB 1.108 41.874 40.800 -0.057 0.000 1.143 3 D HN 0.330 nan 8.370 nan 0.000 0.473 4 T N 0.524 114.754 114.554 -0.541 0.000 3.044 4 T HA 0.326 4.691 4.350 0.025 0.000 0.260 4 T C 1.458 175.954 174.700 -0.340 0.000 1.019 4 T CA 0.190 61.699 62.100 -0.985 0.000 0.921 4 T CB 0.275 68.265 68.868 -1.464 0.000 1.053 4 T HN 0.638 nan 8.240 nan 0.000 0.533 5 G N -0.021 108.662 108.800 -0.195 0.000 2.143 5 G HA2 0.165 4.140 3.960 0.025 0.000 0.249 5 G HA3 0.165 4.140 3.960 0.025 0.000 0.249 5 G C 0.399 175.075 174.900 -0.373 0.000 0.981 5 G CA -0.211 44.827 45.100 -0.104 0.000 0.665 5 G HN 1.315 nan 8.290 nan 0.000 0.528 6 G N -2.455 105.915 108.800 -0.716 0.000 2.682 6 G HA2 0.570 4.545 3.960 0.025 0.000 0.303 6 G HA3 0.570 4.545 3.960 0.025 0.000 0.303 6 G C 0.297 174.480 174.900 -1.194 0.000 1.341 6 G CA 0.163 44.513 45.100 -1.250 0.000 0.784 6 G HN 0.127 nan 8.290 nan 0.000 0.497 7 Y N 0.580 120.507 120.300 -0.621 0.000 2.256 7 Y HA 0.175 4.740 4.550 0.024 0.000 0.288 7 Y C 2.380 178.203 175.900 -0.128 0.000 1.155 7 Y CA 1.204 59.198 58.100 -0.176 0.000 1.203 7 Y CB -0.340 38.148 38.460 0.046 0.000 0.980 7 Y HN 0.510 nan 8.280 nan 0.000 0.530 8 A N 0.686 123.496 122.820 -0.017 0.000 2.450 8 A HA 0.560 4.895 4.320 0.025 0.000 0.255 8 A C 0.149 177.666 177.584 -0.111 0.000 1.096 8 A CA 0.135 52.155 52.037 -0.028 0.000 0.778 8 A CB -0.290 18.701 19.000 -0.014 0.000 1.031 8 A HN 0.307 nan 8.150 nan 0.000 0.494 9 A N 2.990 125.787 122.820 -0.038 0.000 2.431 9 A HA 0.672 5.007 4.320 0.025 0.000 0.318 9 A C -0.052 177.528 177.584 -0.007 0.000 1.330 9 A CA -0.084 51.924 52.037 -0.049 0.000 0.804 9 A CB 0.549 19.548 19.000 -0.002 0.000 1.135 9 A HN 1.152 nan 8.150 nan 0.000 0.483 10 T N 0.327 114.872 114.554 -0.015 0.000 2.885 10 T HA 0.565 4.930 4.350 0.025 0.000 0.322 10 T C 0.205 174.973 174.700 0.114 0.000 1.387 10 T CA 0.506 62.647 62.100 0.068 0.000 1.041 10 T CB 1.536 70.475 68.868 0.119 0.000 1.287 10 T HN 1.159 nan 8.240 nan 0.000 0.491 11 A N 1.642 124.541 122.820 0.132 0.000 2.431 11 A HA 0.688 5.022 4.320 0.025 0.000 0.239 11 A C 1.529 179.216 177.584 0.172 0.000 1.230 11 A CA 1.083 53.217 52.037 0.161 0.000 0.928 11 A CB -0.841 18.228 19.000 0.114 0.000 1.006 11 A HN 1.929 nan 8.150 nan 0.000 0.520 12 G N 0.065 108.966 108.800 0.169 0.000 2.596 12 G HA2 -0.205 3.770 3.960 0.025 0.000 0.304 12 G HA3 -0.205 3.770 3.960 0.025 0.000 0.304 12 G C 1.227 176.208 174.900 0.135 0.000 1.189 12 G CA 0.357 45.549 45.100 0.153 0.000 0.986 12 G HN 1.391 nan 8.290 nan 0.000 0.548 13 G N 0.272 109.144 108.800 0.119 0.000 3.088 13 G HA2 0.255 4.230 3.960 0.025 0.000 0.217 13 G HA3 0.255 4.230 3.960 0.025 0.000 0.217 13 G C 0.648 175.611 174.900 0.106 0.000 1.159 13 G CA 0.639 45.811 45.100 0.120 0.000 0.760 13 G HN 0.570 nan 8.290 nan 0.000 0.550 14 N N 1.620 120.380 118.700 0.100 0.000 3.245 14 N HA 0.201 4.956 4.740 0.025 0.000 0.296 14 N C 0.029 175.589 175.510 0.084 0.000 1.254 14 N CA 0.161 53.263 53.050 0.087 0.000 1.190 14 N CB 1.098 39.638 38.487 0.088 0.000 1.460 14 N HN 0.255 nan 8.380 nan 0.000 0.538 15 V N -2.358 117.606 119.914 0.084 0.000 3.139 15 V HA 0.523 4.658 4.120 0.025 0.000 0.310 15 V C 0.674 176.808 176.094 0.067 0.000 1.260 15 V CA -0.885 61.461 62.300 0.076 0.000 1.064 15 V CB 0.984 32.856 31.823 0.083 0.000 1.160 15 V HN 0.010 nan 8.190 nan 0.000 0.470 16 T N 1.487 116.076 114.554 0.059 0.000 2.870 16 T HA 0.504 4.868 4.350 0.025 0.000 0.300 16 T C 1.042 175.776 174.700 0.057 0.000 0.989 16 T CA 1.191 63.321 62.100 0.050 0.000 1.139 16 T CB 0.284 69.177 68.868 0.041 0.000 0.920 16 T HN 2.118 nan 8.240 nan 0.000 0.537 17 G N 2.076 110.905 108.800 0.047 0.000 2.143 17 G HA2 -0.079 3.895 3.960 0.025 0.000 0.249 17 G HA3 -0.079 3.895 3.960 0.025 0.000 0.249 17 G C 0.269 175.210 174.900 0.069 0.000 0.981 17 G CA -0.165 44.963 45.100 0.047 0.000 0.665 17 G HN 1.156 nan 8.290 nan 0.000 0.528 18 A N -0.578 122.290 122.820 0.079 0.000 2.407 18 A HA 0.669 5.004 4.320 0.025 0.000 0.248 18 A C 0.478 178.105 177.584 0.072 0.000 1.082 18 A CA 0.413 52.516 52.037 0.110 0.000 0.785 18 A CB 1.009 20.069 19.000 0.099 0.000 1.020 18 A HN 1.182 nan 8.150 nan 0.000 0.489 19 V N 2.326 122.302 119.914 0.104 0.000 2.417 19 V HA 0.379 4.514 4.120 0.025 0.000 0.291 19 V C 0.369 176.507 176.094 0.074 0.000 1.024 19 V CA -0.374 61.944 62.300 0.030 0.000 0.861 19 V CB 1.617 33.392 31.823 -0.081 0.000 0.985 19 V HN 0.888 nan 8.190 nan 0.000 0.436 20 S N 5.066 120.788 115.700 0.037 0.000 2.508 20 S HA 0.635 5.120 4.470 0.025 0.000 0.284 20 S C -0.328 174.293 174.600 0.035 0.000 1.192 20 S CA -0.768 57.456 58.200 0.039 0.000 1.070 20 S CB 0.799 64.014 63.200 0.024 0.000 1.004 20 S HN 0.588 nan 8.310 nan 0.000 0.493 21 K N 1.638 122.063 120.400 0.041 0.000 2.477 21 K HA 0.510 4.845 4.320 0.025 0.000 0.255 21 K C -0.997 175.621 176.600 0.030 0.000 0.952 21 K CA -0.702 55.607 56.287 0.036 0.000 0.826 21 K CB 2.044 34.574 32.500 0.051 0.000 1.331 21 K HN 0.452 nan 8.250 nan 0.000 0.437 22 T N 0.963 115.530 114.554 0.022 0.000 2.779 22 T HA 0.549 4.913 4.350 0.025 0.000 0.280 22 T C -0.641 174.073 174.700 0.024 0.000 0.987 22 T CA -0.602 61.508 62.100 0.017 0.000 0.966 22 T CB 1.339 70.205 68.868 -0.003 0.000 0.933 22 T HN 0.575 nan 8.240 nan 0.000 0.442 23 A N 2.188 125.038 122.820 0.051 0.000 2.304 23 A HA 0.613 4.947 4.320 0.025 0.000 0.323 23 A C 1.149 178.754 177.584 0.035 0.000 1.195 23 A CA -0.700 51.387 52.037 0.083 0.000 0.826 23 A CB 0.524 19.633 19.000 0.182 0.000 1.184 23 A HN 0.875 nan 8.150 nan 0.000 0.496 24 T N -1.399 113.158 114.554 0.005 0.000 3.054 24 T HA 0.409 4.774 4.350 0.025 0.000 0.255 24 T C 0.507 175.197 174.700 -0.017 0.000 1.035 24 T CA 0.586 62.642 62.100 -0.073 0.000 0.941 24 T CB -0.639 68.197 68.868 -0.054 0.000 1.026 24 T HN 1.529 nan 8.240 nan 0.000 0.533 25 S N -0.541 115.232 115.700 0.123 0.000 2.636 25 S HA 0.472 4.957 4.470 0.025 0.000 0.268 25 S C 0.699 175.377 174.600 0.131 0.000 1.159 25 S CA -0.718 57.592 58.200 0.182 0.000 0.815 25 S CB 1.086 64.312 63.200 0.044 0.000 1.130 25 S HN 0.043 nan 8.310 nan 0.000 0.471 26 M N 0.440 119.966 119.600 -0.124 0.000 2.117 26 M HA -0.110 4.385 4.480 0.025 0.000 0.262 26 M C 2.131 178.225 176.300 -0.344 0.000 1.065 26 M CA 2.247 57.181 55.300 -0.610 0.000 1.114 26 M CB -0.504 31.448 32.600 -1.080 0.000 1.361 26 M HN 0.908 nan 8.290 nan 0.000 0.408 27 Q N 0.910 120.584 119.800 -0.208 0.000 2.124 27 Q HA -0.205 4.150 4.340 0.025 0.000 0.202 27 Q C 1.328 177.274 176.000 -0.090 0.000 0.977 27 Q CA 2.232 57.952 55.803 -0.138 0.000 0.850 27 Q CB -0.434 28.250 28.738 -0.091 0.000 0.901 27 Q HN 0.527 nan 8.270 nan 0.000 0.429 28 D N -0.419 119.949 120.400 -0.053 0.000 2.123 28 D HA -0.147 4.508 4.640 0.025 0.000 0.196 28 D C 1.803 178.085 176.300 -0.029 0.000 0.992 28 D CA 1.294 55.282 54.000 -0.020 0.000 0.833 28 D CB -0.182 40.627 40.800 0.015 0.000 0.954 28 D HN 0.373 nan 8.370 nan 0.000 0.455 29 I N 0.217 120.759 120.570 -0.047 0.000 2.226 29 I HA -0.236 3.948 4.170 0.025 0.000 0.245 29 I C 2.378 178.435 176.117 -0.100 0.000 1.100 29 I CA 0.591 61.851 61.300 -0.067 0.000 1.374 29 I CB -0.271 37.669 38.000 -0.101 0.000 1.057 29 I HN -0.088 nan 8.210 nan 0.000 0.413 30 V N 1.295 121.134 119.914 -0.124 0.000 2.295 30 V HA -0.308 3.827 4.120 0.025 0.000 0.246 30 V C 1.985 178.038 176.094 -0.068 0.000 1.049 30 V CA 2.458 64.694 62.300 -0.108 0.000 1.024 30 V CB -1.038 30.715 31.823 -0.117 0.000 0.648 30 V HN 0.485 nan 8.190 nan 0.000 0.447 31 N N -0.047 118.622 118.700 -0.053 0.000 2.142 31 N HA -0.095 4.659 4.740 0.025 0.000 0.186 31 N C 1.857 177.359 175.510 -0.013 0.000 1.023 31 N CA 1.347 54.382 53.050 -0.025 0.000 0.852 31 N CB -0.216 38.261 38.487 -0.017 0.000 0.998 31 N HN 0.398 nan 8.380 nan 0.000 0.424 32 I N 1.105 121.664 120.570 -0.018 0.000 2.208 32 I HA -0.268 3.916 4.170 0.025 0.000 0.245 32 I C 1.985 178.083 176.117 -0.033 0.000 1.097 32 I CA 1.162 62.461 61.300 -0.002 0.000 1.363 32 I CB -0.240 37.758 38.000 -0.004 0.000 1.051 32 I HN 0.164 nan 8.210 nan 0.000 0.413 33 I N 0.241 120.756 120.570 -0.093 0.000 2.252 33 I HA -0.293 3.891 4.170 0.025 0.000 0.245 33 I C 2.165 178.252 176.117 -0.050 0.000 1.102 33 I CA 1.286 62.487 61.300 -0.165 0.000 1.385 33 I CB -0.476 37.396 38.000 -0.214 0.000 1.064 33 I HN 0.241 nan 8.210 nan 0.000 0.414 34 D N 1.036 121.425 120.400 -0.017 0.000 2.117 34 D HA -0.154 4.500 4.640 0.025 0.000 0.197 34 D C 2.249 178.568 176.300 0.033 0.000 0.987 34 D CA 1.641 55.652 54.000 0.018 0.000 0.829 34 D CB -0.001 40.805 40.800 0.010 0.000 0.961 34 D HN 0.333 nan 8.370 nan 0.000 0.460 35 A N 0.923 123.765 122.820 0.037 0.000 1.933 35 A HA -0.042 4.293 4.320 0.025 0.000 0.218 35 A C 2.205 179.833 177.584 0.074 0.000 1.175 35 A CA 1.858 53.941 52.037 0.076 0.000 0.628 35 A CB -0.534 18.528 19.000 0.103 0.000 0.814 35 A HN 0.226 nan 8.150 nan 0.000 0.444 36 A N -0.666 122.143 122.820 -0.018 0.000 2.248 36 A HA -0.030 4.305 4.320 0.025 0.000 0.210 36 A C 1.971 179.392 177.584 -0.271 0.000 1.174 36 A CA 0.905 52.711 52.037 -0.386 0.000 0.750 36 A CB -0.409 18.416 19.000 -0.291 0.000 0.780 36 A HN 0.558 nan 8.150 nan 0.000 0.478 37 R N -1.061 119.416 120.500 -0.038 0.000 2.312 37 R HA 0.278 4.632 4.340 0.025 0.000 0.205 37 R C -0.465 175.821 176.300 -0.023 0.000 0.904 37 R CA -0.025 56.059 56.100 -0.026 0.000 1.052 37 R CB 0.065 30.386 30.300 0.034 0.000 1.014 37 R HN 0.390 nan 8.270 nan 0.000 0.503 38 L N 2.506 123.742 121.223 0.022 0.000 2.289 38 L HA 0.176 4.531 4.340 0.025 0.000 0.285 38 L C 0.110 177.047 176.870 0.111 0.000 1.049 38 L CA -0.961 53.916 54.840 0.062 0.000 0.804 38 L CB 0.975 43.079 42.059 0.076 0.000 1.195 38 L HN 0.066 nan 8.230 nan 0.000 0.428 39 D N 2.595 123.043 120.400 0.080 0.000 2.398 39 D HA 0.121 4.776 4.640 0.025 0.000 0.264 39 D C 1.137 177.490 176.300 0.089 0.000 1.263 39 D CA -0.047 54.009 54.000 0.094 0.000 1.037 39 D CB 0.695 41.528 40.800 0.056 0.000 1.101 39 D HN 0.472 nan 8.370 nan 0.000 0.551 40 A N -0.332 122.530 122.820 0.070 0.000 1.978 40 A HA -0.202 4.132 4.320 0.025 0.000 0.220 40 A C 1.536 179.144 177.584 0.039 0.000 1.170 40 A CA 1.257 53.324 52.037 0.050 0.000 0.636 40 A CB -0.698 18.323 19.000 0.034 0.000 0.810 40 A HN 0.561 nan 8.150 nan 0.000 0.448 41 N N -0.849 117.873 118.700 0.036 0.000 2.314 41 N HA 0.200 4.955 4.740 0.025 0.000 0.200 41 N C 1.073 176.601 175.510 0.030 0.000 1.135 41 N CA 0.913 53.980 53.050 0.028 0.000 0.835 41 N CB 0.448 38.948 38.487 0.022 0.000 0.989 41 N HN 0.624 nan 8.380 nan 0.000 0.478 42 G N 0.475 109.298 108.800 0.039 0.000 2.184 42 G HA2 -0.309 3.666 3.960 0.025 0.000 0.264 42 G HA3 -0.309 3.666 3.960 0.025 0.000 0.264 42 G C 0.260 175.178 174.900 0.031 0.000 0.975 42 G CA 0.345 45.467 45.100 0.037 0.000 0.642 42 G HN 0.246 nan 8.290 nan 0.000 0.536 43 K N 0.725 121.142 120.400 0.028 0.000 2.154 43 K HA 0.599 4.933 4.320 0.025 0.000 0.264 43 K C 0.775 177.387 176.600 0.019 0.000 1.008 43 K CA -0.242 56.057 56.287 0.020 0.000 0.937 43 K CB 0.603 33.113 32.500 0.016 0.000 1.002 43 K HN 0.220 nan 8.250 nan 0.000 0.469 44 K N 0.826 121.233 120.400 0.011 0.000 2.218 44 K HA 0.306 4.641 4.320 0.025 0.000 0.276 44 K C -0.793 175.801 176.600 -0.011 0.000 1.022 44 K CA -0.583 55.705 56.287 0.002 0.000 0.946 44 K CB 1.120 33.621 32.500 0.002 0.000 1.000 44 K HN 0.175 nan 8.250 nan 0.000 0.468 45 V N 3.723 123.618 119.914 -0.032 0.000 2.448 45 V HA 0.161 4.295 4.120 0.025 0.000 0.295 45 V C 0.034 176.076 176.094 -0.087 0.000 1.025 45 V CA -0.961 61.307 62.300 -0.053 0.000 0.859 45 V CB 1.371 33.159 31.823 -0.059 0.000 0.988 45 V HN 0.673 nan 8.190 nan 0.000 0.431 46 K N 3.318 123.675 120.400 -0.072 0.000 2.453 46 K HA 0.274 4.609 4.320 0.025 0.000 0.280 46 K C 1.187 177.702 176.600 -0.142 0.000 1.045 46 K CA 1.211 57.449 56.287 -0.081 0.000 1.059 46 K CB -0.045 32.423 32.500 -0.052 0.000 0.901 46 K HN 1.171 nan 8.250 nan 0.000 0.475 47 G N 2.366 111.054 108.800 -0.186 0.000 2.176 47 G HA2 -0.188 3.786 3.960 0.025 0.000 0.253 47 G HA3 -0.188 3.786 3.960 0.025 0.000 0.253 47 G C 0.400 174.881 174.900 -0.699 0.000 0.979 47 G CA 0.002 44.914 45.100 -0.313 0.000 0.641 47 G HN 1.479 nan 8.290 nan 0.000 0.530 48 G N -2.019 106.419 108.800 -0.603 0.000 2.674 48 G HA2 0.477 4.452 3.960 0.025 0.000 0.686 48 G HA3 0.477 4.452 3.960 0.025 0.000 0.686 48 G C 0.570 175.223 174.900 -0.411 0.000 1.195 48 G CA 0.747 45.364 45.100 -0.804 0.000 0.776 48 G HN 1.812 nan 8.290 nan 0.000 0.654 49 A N 0.764 123.403 122.820 -0.301 0.000 1.984 49 A HA 0.639 4.974 4.320 0.025 0.000 0.214 49 A C 0.737 178.339 177.584 0.030 0.000 1.173 49 A CA 2.249 54.224 52.037 -0.103 0.000 0.673 49 A CB -0.075 18.936 19.000 0.017 0.000 0.830 49 A HN 2.176 nan 8.150 nan 0.000 0.453 50 Y N -4.369 115.964 120.300 0.054 0.000 2.638 50 Y HA 0.707 5.271 4.550 0.025 0.000 0.335 50 Y C -3.547 172.464 175.900 0.185 0.000 1.155 50 Y CA -3.773 54.380 58.100 0.088 0.000 1.046 50 Y CB 0.103 38.612 38.460 0.081 0.000 1.303 50 Y HN -0.191 nan 8.280 nan 0.000 0.460 51 P HA 0.392 nan 4.420 nan 0.000 0.275 51 P C -1.043 176.458 177.300 0.334 0.000 1.228 51 P CA -0.093 63.190 63.100 0.304 0.000 0.786 51 P CB 0.991 32.815 31.700 0.207 0.000 0.927 52 L N 1.755 123.120 121.223 0.236 0.000 2.370 52 L HA 0.575 4.930 4.340 0.025 0.000 0.266 52 L C -0.956 175.967 176.870 0.088 0.000 1.002 52 L CA -1.073 53.862 54.840 0.159 0.000 0.818 52 L CB 2.441 44.524 42.059 0.040 0.000 1.325 52 L HN 0.016 nan 8.230 nan 0.000 0.418 53 V N 4.103 124.062 119.914 0.075 0.000 2.398 53 V HA 0.406 4.541 4.120 0.025 0.000 0.282 53 V C -0.262 175.855 176.094 0.037 0.000 1.014 53 V CA -0.272 62.057 62.300 0.049 0.000 0.838 53 V CB 1.618 33.471 31.823 0.050 0.000 1.018 53 V HN 0.463 nan 8.190 nan 0.000 0.432 54 I N 3.650 124.233 120.570 0.023 0.000 2.312 54 I HA 0.363 4.548 4.170 0.025 0.000 0.290 54 I C 0.336 176.482 176.117 0.049 0.000 1.008 54 I CA -0.072 61.247 61.300 0.030 0.000 1.226 54 I CB 1.697 39.705 38.000 0.013 0.000 1.371 54 I HN 0.429 nan 8.210 nan 0.000 0.468 55 T N 5.848 120.433 114.554 0.053 0.000 2.733 55 T HA 0.183 4.547 4.350 0.025 0.000 0.294 55 T C -0.596 174.164 174.700 0.100 0.000 0.956 55 T CA -0.163 61.972 62.100 0.058 0.000 0.987 55 T CB 0.151 69.033 68.868 0.022 0.000 0.920 55 T HN 0.283 nan 8.240 nan 0.000 0.470 56 Y N 3.869 124.168 120.300 -0.001 0.000 2.425 56 Y HA 0.344 4.909 4.550 0.025 0.000 0.347 56 Y C 1.387 177.294 175.900 0.012 0.000 0.976 56 Y CA -0.770 57.340 58.100 0.017 0.000 1.190 56 Y CB 0.702 39.186 38.460 0.039 0.000 1.136 56 Y HN 0.686 nan 8.280 nan 0.000 0.517 57 T N 1.410 115.699 114.554 -0.442 0.000 3.069 57 T HA 0.335 4.700 4.350 0.025 0.000 0.252 57 T C 0.880 175.234 174.700 -0.576 0.000 1.053 57 T CA 0.105 61.965 62.100 -0.399 0.000 0.964 57 T CB -0.357 68.392 68.868 -0.197 0.000 1.005 57 T HN 0.751 nan 8.240 nan 0.000 0.532 58 G N 1.320 109.422 108.800 -1.163 0.000 2.636 58 G HA2 0.383 4.358 3.960 0.025 0.000 0.246 58 G HA3 0.383 4.358 3.960 0.025 0.000 0.246 58 G C -0.588 174.091 174.900 -0.367 0.000 1.216 58 G CA -0.585 44.091 45.100 -0.708 0.000 0.854 58 G HN 0.427 nan 8.290 nan 0.000 0.572 59 N N -0.210 118.447 118.700 -0.073 0.000 2.397 59 N HA 0.151 4.906 4.740 0.025 0.000 0.291 59 N C -0.715 174.844 175.510 0.082 0.000 1.065 59 N CA -0.391 52.672 53.050 0.023 0.000 0.884 59 N CB 1.977 40.457 38.487 -0.012 0.000 1.551 59 N HN 0.550 nan 8.380 nan 0.000 0.487 60 E N 2.074 122.343 120.200 0.117 0.000 2.989 60 E HA 0.107 4.472 4.350 0.025 0.000 0.207 60 E C -0.321 176.325 176.600 0.077 0.000 0.989 60 E CA -0.361 56.103 56.400 0.107 0.000 1.186 60 E CB 0.603 30.394 29.700 0.151 0.000 1.141 60 E HN 0.485 nan 8.360 nan 0.000 0.454 61 D N 0.845 121.284 120.400 0.065 0.000 2.158 61 D HA -0.151 4.504 4.640 0.025 0.000 0.197 61 D C 1.733 178.056 176.300 0.039 0.000 0.995 61 D CA 1.241 55.277 54.000 0.060 0.000 0.846 61 D CB 0.031 40.861 40.800 0.048 0.000 0.941 61 D HN 0.065 nan 8.370 nan 0.000 0.456 62 S N 0.357 116.075 115.700 0.030 0.000 2.370 62 S HA -0.140 4.345 4.470 0.025 0.000 0.226 62 S C 1.870 176.477 174.600 0.012 0.000 1.033 62 S CA 0.557 58.766 58.200 0.016 0.000 1.011 62 S CB -0.136 63.074 63.200 0.016 0.000 0.852 62 S HN 0.133 nan 8.310 nan 0.000 0.457 63 L N 1.368 122.607 121.223 0.027 0.000 2.027 63 L HA 0.098 4.453 4.340 0.025 0.000 0.206 63 L C 2.164 179.041 176.870 0.011 0.000 1.074 63 L CA 1.248 56.104 54.840 0.027 0.000 0.745 63 L CB -1.145 40.946 42.059 0.053 0.000 0.898 63 L HN 0.299 nan 8.230 nan 0.000 0.433 64 I N -0.213 120.369 120.570 0.020 0.000 2.127 64 I HA -0.338 3.846 4.170 0.025 0.000 0.241 64 I C 2.089 178.137 176.117 -0.114 0.000 1.075 64 I CA 1.204 62.505 61.300 0.003 0.000 1.334 64 I CB -0.402 37.654 38.000 0.093 0.000 1.040 64 I HN 0.341 nan 8.210 nan 0.000 0.405 65 N N 1.111 119.775 118.700 -0.061 0.000 2.166 65 N HA -0.126 4.629 4.740 0.025 0.000 0.186 65 N C 1.848 177.292 175.510 -0.111 0.000 1.019 65 N CA 1.572 54.568 53.050 -0.091 0.000 0.856 65 N CB -0.424 38.042 38.487 -0.034 0.000 0.993 65 N HN 0.382 nan 8.380 nan 0.000 0.426 66 A N 0.956 123.732 122.820 -0.073 0.000 1.898 66 A HA 0.093 4.428 4.320 0.025 0.000 0.216 66 A C 2.371 179.908 177.584 -0.079 0.000 1.181 66 A CA 1.773 53.776 52.037 -0.057 0.000 0.620 66 A CB -0.817 18.166 19.000 -0.028 0.000 0.819 66 A HN 0.298 nan 8.150 nan 0.000 0.442 67 A N -0.026 122.738 122.820 -0.093 0.000 1.902 67 A HA 0.154 4.488 4.320 0.025 0.000 0.217 67 A C 2.475 179.932 177.584 -0.212 0.000 1.181 67 A CA 2.050 54.047 52.037 -0.067 0.000 0.623 67 A CB -1.033 17.991 19.000 0.040 0.000 0.818 67 A HN 1.111 nan 8.150 nan 0.000 0.443 68 A N -0.462 122.001 122.820 -0.595 0.000 2.019 68 A HA 0.185 4.519 4.320 0.025 0.000 0.219 68 A C 2.285 179.737 177.584 -0.220 0.000 1.164 68 A CA 1.897 53.486 52.037 -0.747 0.000 0.644 68 A CB -0.665 17.860 19.000 -0.791 0.000 0.805 68 A HN 1.054 nan 8.150 nan 0.000 0.449 69 A N -1.196 121.539 122.820 -0.143 0.000 2.132 69 A HA 0.126 4.461 4.320 0.025 0.000 0.213 69 A C 1.035 178.606 177.584 -0.023 0.000 1.154 69 A CA 1.078 53.079 52.037 -0.061 0.000 0.753 69 A CB -0.144 18.824 19.000 -0.053 0.000 0.826 69 A HN 0.444 nan 8.150 nan 0.000 0.469 70 N N -0.594 118.101 118.700 -0.008 0.000 2.711 70 N HA 0.317 5.072 4.740 0.025 0.000 0.263 70 N C 0.261 175.814 175.510 0.073 0.000 1.667 70 N CA -0.299 52.764 53.050 0.021 0.000 0.785 70 N CB -0.220 38.266 38.487 -0.000 0.000 1.231 70 N HN 0.166 nan 8.380 nan 0.000 0.503 71 I N -0.336 120.314 120.570 0.134 0.000 2.145 71 I HA -0.355 3.830 4.170 0.025 0.000 0.244 71 I C 1.373 177.588 176.117 0.163 0.000 1.075 71 I CA 1.279 62.744 61.300 0.274 0.000 1.332 71 I CB 0.009 38.199 38.000 0.317 0.000 1.033 71 I HN 0.466 nan 8.210 nan 0.000 0.410 72 c N 0.816 119.501 118.600 0.142 0.000 2.539 72 c HA 0.129 4.714 4.570 0.025 0.000 0.271 72 c C 2.283 176.412 174.090 0.065 0.000 1.412 72 c CA 0.482 56.920 56.329 0.183 0.000 1.729 72 c CB -1.791 40.849 42.510 0.217 0.000 1.739 72 c HN 0.666 nan 8.230 nan 0.000 0.570 73 G N -0.819 107.959 108.800 -0.037 0.000 3.126 73 G HA2 0.006 3.981 3.960 0.025 0.000 0.224 73 G HA3 0.006 3.981 3.960 0.025 0.000 0.224 73 G C 1.577 176.331 174.900 -0.242 0.000 1.142 73 G CA 0.132 45.129 45.100 -0.171 0.000 0.759 73 G HN 0.398 nan 8.290 nan 0.000 0.550 74 Q N 0.432 120.129 119.800 -0.171 0.000 2.062 74 Q HA -0.048 4.306 4.340 0.025 0.000 0.196 74 Q C 2.421 178.321 176.000 -0.166 0.000 0.967 74 Q CA 1.020 56.743 55.803 -0.134 0.000 0.832 74 Q CB -0.529 28.172 28.738 -0.063 0.000 0.899 74 Q HN 0.896 nan 8.270 nan 0.000 0.442 75 W N 1.555 122.728 121.300 -0.212 0.000 2.331 75 W HA -0.153 4.523 4.660 0.026 0.000 0.291 75 W C 1.425 177.899 176.519 -0.076 0.000 1.214 75 W CA 1.536 58.786 57.345 -0.158 0.000 1.228 75 W CB -1.130 28.220 29.460 -0.184 0.000 1.135 75 W HN 0.165 nan 8.180 nan 0.000 0.537 76 S N 0.312 115.548 115.700 -0.773 0.000 2.562 76 S HA 0.080 4.565 4.470 0.025 0.000 0.221 76 S C 0.816 175.249 174.600 -0.280 0.000 0.975 76 S CA -0.034 57.782 58.200 -0.639 0.000 0.918 76 S CB -0.210 62.334 63.200 -1.092 0.000 0.772 76 S HN 0.154 nan 8.310 nan 0.000 0.531 77 K N 1.647 121.924 120.400 -0.204 0.000 2.120 77 K HA 0.229 4.563 4.320 0.025 0.000 0.245 77 K C -0.723 175.864 176.600 -0.022 0.000 1.024 77 K CA -0.595 55.634 56.287 -0.097 0.000 0.906 77 K CB 0.147 32.608 32.500 -0.064 0.000 1.051 77 K HN 0.153 nan 8.250 nan 0.000 0.491 78 D N 2.679 123.081 120.400 0.003 0.000 2.414 78 D HA 0.091 4.746 4.640 0.025 0.000 0.242 78 D C -2.082 174.271 176.300 0.088 0.000 1.129 78 D CA -1.203 52.821 54.000 0.041 0.000 0.885 78 D CB 0.357 41.180 40.800 0.038 0.000 1.198 78 D HN 0.239 nan 8.370 nan 0.000 0.437 79 P HA 0.218 nan 4.420 nan 0.000 0.274 79 P C -0.493 176.964 177.300 0.262 0.000 1.237 79 P CA -0.449 62.789 63.100 0.231 0.000 0.793 79 P CB 1.195 33.054 31.700 0.264 0.000 0.977 80 R N 0.617 121.278 120.500 0.269 0.000 2.532 80 R HA 0.726 5.080 4.340 0.025 0.000 0.297 80 R C -0.270 175.969 176.300 -0.103 0.000 0.984 80 R CA -0.607 55.559 56.100 0.109 0.000 0.884 80 R CB 2.432 32.792 30.300 0.100 0.000 1.182 80 R HN 0.798 nan 8.270 nan 0.000 0.442 81 G N 0.986 109.478 108.800 -0.514 0.000 2.667 81 G HA2 0.348 4.322 3.960 0.025 0.000 0.294 81 G HA3 0.348 4.322 3.960 0.025 0.000 0.294 81 G C -1.551 172.821 174.900 -0.879 0.000 1.467 81 G CA -0.476 43.886 45.100 -1.229 0.000 0.852 81 G HN 0.252 nan 8.290 nan 0.000 0.521 82 V N 0.811 120.326 119.914 -0.664 0.000 2.439 82 V HA 0.467 4.602 4.120 0.025 0.000 0.282 82 V C 0.315 176.244 176.094 -0.275 0.000 1.039 82 V CA -0.446 61.625 62.300 -0.382 0.000 0.913 82 V CB 1.465 33.122 31.823 -0.276 0.000 0.983 82 V HN 0.811 nan 8.190 nan 0.000 0.460 83 E N 4.586 124.736 120.200 -0.084 0.000 2.175 83 E HA 0.501 4.866 4.350 0.025 0.000 0.278 83 E C -0.975 175.647 176.600 0.037 0.000 0.969 83 E CA -0.544 55.904 56.400 0.082 0.000 0.796 83 E CB 1.154 30.958 29.700 0.173 0.000 1.104 83 E HN 0.643 nan 8.360 nan 0.000 0.395 84 I N 5.362 125.970 120.570 0.064 0.000 2.503 84 I HA 0.230 4.414 4.170 0.025 0.000 0.277 84 I C -0.247 175.932 176.117 0.104 0.000 1.078 84 I CA -0.492 60.834 61.300 0.043 0.000 1.184 84 I CB 0.750 38.755 38.000 0.010 0.000 1.353 84 I HN 0.289 nan 8.210 nan 0.000 0.490 85 K N 5.816 126.284 120.400 0.112 0.000 2.213 85 K HA 0.286 4.621 4.320 0.025 0.000 0.270 85 K C 0.049 176.727 176.600 0.131 0.000 1.002 85 K CA -0.241 56.115 56.287 0.115 0.000 0.868 85 K CB 0.742 33.300 32.500 0.096 0.000 1.093 85 K HN 0.438 nan 8.250 nan 0.000 0.454 86 E N 2.107 122.374 120.200 0.112 0.000 2.269 86 E HA -0.267 4.097 4.350 0.025 0.000 0.223 86 E C -1.290 175.369 176.600 0.098 0.000 1.244 86 E CA 0.493 56.944 56.400 0.084 0.000 0.713 86 E CB -1.014 28.713 29.700 0.046 0.000 1.178 86 E HN 0.345 nan 8.360 nan 0.000 0.370 87 F N 0.647 120.601 119.950 0.007 0.000 2.427 87 F HA 0.274 4.816 4.527 0.025 0.000 0.348 87 F C 1.082 176.886 175.800 0.006 0.000 1.125 87 F CA 0.139 58.136 58.000 -0.006 0.000 0.989 87 F CB 1.254 40.246 39.000 -0.013 0.000 1.165 87 F HN -0.021 nan 8.300 nan 0.000 0.442 88 T N 0.473 114.923 114.554 -0.174 0.000 3.043 88 T HA 0.158 4.523 4.350 0.025 0.000 0.272 88 T C 1.289 175.952 174.700 -0.061 0.000 0.990 88 T CA -0.278 61.797 62.100 -0.042 0.000 0.897 88 T CB 0.044 68.884 68.868 -0.047 0.000 1.111 88 T HN 0.336 nan 8.240 nan 0.000 0.529 89 K N 1.919 122.193 120.400 -0.209 0.000 2.365 89 K HA 0.285 4.620 4.320 0.025 0.000 0.199 89 K C 1.197 177.871 176.600 0.125 0.000 1.045 89 K CA 0.809 57.056 56.287 -0.066 0.000 0.962 89 K CB -0.393 32.021 32.500 -0.144 0.000 0.759 89 K HN 0.736 nan 8.250 nan 0.000 0.469 90 G N 1.358 110.304 108.800 0.243 0.000 3.226 90 G HA2 -0.066 3.909 3.960 0.025 0.000 0.685 90 G HA3 -0.066 3.909 3.960 0.025 0.000 0.685 90 G C -1.186 173.869 174.900 0.258 0.000 1.207 90 G CA -0.605 44.627 45.100 0.221 0.000 0.877 90 G HN 0.150 nan 8.290 nan 0.000 0.585 91 I N 1.109 121.783 120.570 0.172 0.000 2.775 91 I HA 0.782 4.967 4.170 0.025 0.000 0.295 91 I C -0.731 175.416 176.117 0.050 0.000 1.287 91 I CA -0.652 60.691 61.300 0.072 0.000 1.029 91 I CB 2.300 40.252 38.000 -0.080 0.000 1.282 91 I HN 0.620 nan 8.210 nan 0.000 0.426 92 T N 7.689 122.260 114.554 0.028 0.000 2.848 92 T HA 0.591 4.955 4.350 0.025 0.000 0.285 92 T C -0.612 174.084 174.700 -0.007 0.000 0.995 92 T CA -0.311 61.801 62.100 0.020 0.000 0.970 92 T CB 1.470 70.359 68.868 0.036 0.000 0.976 92 T HN 0.326 nan 8.240 nan 0.000 0.441 93 I N 4.524 125.080 120.570 -0.023 0.000 2.382 93 I HA 0.458 4.642 4.170 0.025 0.000 0.285 93 I C -0.675 175.429 176.117 -0.022 0.000 1.007 93 I CA -0.793 60.495 61.300 -0.021 0.000 1.142 93 I CB 1.095 39.070 38.000 -0.043 0.000 1.289 93 I HN 0.497 nan 8.210 nan 0.000 0.453 94 I N 4.963 125.536 120.570 0.004 0.000 2.406 94 I HA 0.562 4.747 4.170 0.025 0.000 0.290 94 I C 0.697 176.844 176.117 0.050 0.000 0.999 94 I CA -0.660 60.638 61.300 -0.003 0.000 1.124 94 I CB 1.680 39.672 38.000 -0.014 0.000 1.289 94 I HN 0.499 nan 8.210 nan 0.000 0.441 95 G N 3.671 112.503 108.800 0.054 0.000 2.444 95 G HA2 0.613 4.588 3.960 0.025 0.000 0.268 95 G HA3 0.613 4.588 3.960 0.025 0.000 0.268 95 G C -0.204 174.725 174.900 0.048 0.000 1.203 95 G CA -0.494 44.682 45.100 0.125 0.000 0.835 95 G HN 0.854 nan 8.290 nan 0.000 0.543 96 A N 2.081 124.916 122.820 0.026 0.000 2.322 96 A HA 0.466 4.801 4.320 0.025 0.000 0.269 96 A C 0.589 178.162 177.584 -0.019 0.000 1.094 96 A CA -0.717 51.308 52.037 -0.019 0.000 0.807 96 A CB 0.315 19.283 19.000 -0.053 0.000 1.047 96 A HN 0.648 nan 8.150 nan 0.000 0.487 97 N N 0.406 119.089 118.700 -0.028 0.000 2.447 97 N HA 0.303 5.057 4.740 0.025 0.000 0.263 97 N C 1.138 176.634 175.510 -0.024 0.000 1.226 97 N CA 1.685 54.720 53.050 -0.025 0.000 0.906 97 N CB 0.932 39.398 38.487 -0.035 0.000 1.060 97 N HN 1.242 nan 8.380 nan 0.000 0.468 98 G N 0.538 109.331 108.800 -0.011 0.000 2.194 98 G HA2 -0.289 3.686 3.960 0.025 0.000 0.236 98 G HA3 -0.289 3.686 3.960 0.025 0.000 0.236 98 G C 0.237 175.131 174.900 -0.009 0.000 0.987 98 G CA 0.356 45.449 45.100 -0.011 0.000 0.635 98 G HN 0.817 nan 8.290 nan 0.000 0.520 99 S N -0.023 115.674 115.700 -0.006 0.000 2.617 99 S HA 0.808 5.292 4.470 0.025 0.000 0.269 99 S C 0.152 174.813 174.600 0.102 0.000 1.292 99 S CA 0.790 58.989 58.200 -0.003 0.000 1.010 99 S CB 2.038 65.219 63.200 -0.032 0.000 0.944 99 S HN 2.049 nan 8.310 nan 0.000 0.536 100 S N -0.206 115.599 115.700 0.176 0.000 2.565 100 S HA 0.813 5.298 4.470 0.025 0.000 0.269 100 S C -1.018 173.696 174.600 0.190 0.000 1.153 100 S CA -0.661 57.634 58.200 0.159 0.000 0.835 100 S CB 1.126 64.397 63.200 0.118 0.000 1.122 100 S HN 1.796 nan 8.310 nan 0.000 0.462 101 A N 1.124 123.903 122.820 -0.067 0.000 2.422 101 A HA 0.722 5.057 4.320 0.025 0.000 0.302 101 A C -0.365 177.016 177.584 -0.338 0.000 1.041 101 A CA -0.770 51.035 52.037 -0.386 0.000 0.708 101 A CB 1.233 19.478 19.000 -1.258 0.000 1.257 101 A HN 0.936 nan 8.150 nan 0.000 0.414 102 N N 1.590 120.203 118.700 -0.146 0.000 2.458 102 N HA 0.350 5.105 4.740 0.025 0.000 0.274 102 N C -1.087 174.447 175.510 0.039 0.000 1.242 102 N CA 0.040 53.064 53.050 -0.045 0.000 0.904 102 N CB 0.088 38.610 38.487 0.059 0.000 1.206 102 N HN 0.579 nan 8.380 nan 0.000 0.510 103 F N -2.132 117.750 119.950 -0.113 0.000 2.626 103 F HA 0.779 5.321 4.527 0.025 0.000 0.311 103 F C 0.033 175.688 175.800 -0.242 0.000 1.088 103 F CA -1.095 56.804 58.000 -0.169 0.000 0.949 103 F CB 0.512 39.383 39.000 -0.216 0.000 1.322 103 F HN -0.207 nan 8.300 nan 0.000 0.461 104 G N 1.095 109.821 108.800 -0.124 0.000 2.552 104 G HA2 0.664 4.639 3.960 0.025 0.000 0.318 104 G HA3 0.664 4.639 3.960 0.025 0.000 0.318 104 G C -1.441 173.170 174.900 -0.482 0.000 1.240 104 G CA -0.982 43.958 45.100 -0.267 0.000 1.002 104 G HN 0.597 nan 8.290 nan 0.000 0.493 105 I N 0.284 120.641 120.570 -0.356 0.000 2.410 105 I HA 0.317 4.502 4.170 0.025 0.000 0.286 105 I C -1.335 174.748 176.117 -0.058 0.000 1.009 105 I CA -1.001 60.139 61.300 -0.267 0.000 1.111 105 I CB 1.423 39.357 38.000 -0.110 0.000 1.262 105 I HN 0.400 nan 8.210 nan 0.000 0.443 106 W N 7.362 128.679 121.300 0.028 0.000 2.318 106 W HA 0.523 5.198 4.660 0.024 0.000 0.315 106 W C -0.295 176.239 176.519 0.025 0.000 1.033 106 W CA -1.191 56.169 57.345 0.026 0.000 1.275 106 W CB 1.014 30.490 29.460 0.027 0.000 1.250 106 W HN 0.257 nan 8.180 nan 0.000 0.421 107 I N 4.121 124.831 120.570 0.233 0.000 2.315 107 I HA 0.235 4.419 4.170 0.025 0.000 0.291 107 I C 0.119 176.318 176.117 0.137 0.000 1.006 107 I CA -0.513 60.877 61.300 0.151 0.000 1.265 107 I CB 1.086 39.156 38.000 0.117 0.000 1.387 107 I HN 0.001 nan 8.210 nan 0.000 0.475 108 K N 6.479 126.953 120.400 0.123 0.000 2.507 108 K HA 0.376 4.711 4.320 0.025 0.000 0.252 108 K C -0.481 176.171 176.600 0.086 0.000 0.943 108 K CA -0.826 55.520 56.287 0.098 0.000 0.808 108 K CB 0.901 33.459 32.500 0.097 0.000 1.142 108 K HN 0.402 nan 8.250 nan 0.000 0.426 109 K N 1.263 121.705 120.400 0.071 0.000 3.071 109 K HA -0.151 4.184 4.320 0.025 0.000 0.262 109 K C -0.693 175.950 176.600 0.072 0.000 0.977 109 K CA 0.998 57.322 56.287 0.062 0.000 0.721 109 K CB -1.707 30.823 32.500 0.050 0.000 1.293 109 K HN 0.610 nan 8.250 nan 0.000 0.475 110 S N -0.520 115.232 115.700 0.088 0.000 2.759 110 S HA 0.706 5.191 4.470 0.025 0.000 0.310 110 S C -0.327 174.330 174.600 0.095 0.000 1.123 110 S CA -0.816 57.449 58.200 0.108 0.000 0.959 110 S CB 2.218 65.505 63.200 0.145 0.000 1.172 110 S HN 0.227 nan 8.310 nan 0.000 0.539 111 S N 0.677 116.440 115.700 0.106 0.000 2.588 111 S HA 0.472 4.957 4.470 0.025 0.000 0.275 111 S C -1.743 172.927 174.600 0.117 0.000 1.130 111 S CA -0.853 57.403 58.200 0.094 0.000 0.855 111 S CB 1.222 64.464 63.200 0.070 0.000 1.116 111 S HN 0.776 nan 8.310 nan 0.000 0.472 112 D N 0.771 121.239 120.400 0.112 0.000 2.904 112 D HA -0.118 4.537 4.640 0.025 0.000 0.231 112 D C -1.048 175.338 176.300 0.144 0.000 1.185 112 D CA 0.644 54.720 54.000 0.127 0.000 0.783 112 D CB -0.899 39.971 40.800 0.117 0.000 0.961 112 D HN 0.223 nan 8.370 nan 0.000 0.409 113 V N 0.757 120.755 119.914 0.139 0.000 2.540 113 V HA 0.512 4.646 4.120 0.025 0.000 0.302 113 V C 0.489 176.661 176.094 0.131 0.000 1.035 113 V CA -0.833 61.539 62.300 0.119 0.000 0.873 113 V CB 2.575 34.456 31.823 0.096 0.000 0.992 113 V HN 0.068 nan 8.190 nan 0.000 0.428 114 V N 5.019 124.991 119.914 0.098 0.000 2.487 114 V HA 0.520 4.655 4.120 0.025 0.000 0.298 114 V C -0.468 175.608 176.094 -0.029 0.000 1.028 114 V CA -0.578 61.762 62.300 0.068 0.000 0.860 114 V CB 2.089 33.974 31.823 0.103 0.000 0.991 114 V HN 0.611 nan 8.190 nan 0.000 0.427 115 V N 5.650 125.512 119.914 -0.085 0.000 2.378 115 V HA 0.544 4.678 4.120 0.025 0.000 0.288 115 V C -0.295 175.699 176.094 -0.167 0.000 1.016 115 V CA -0.397 61.843 62.300 -0.100 0.000 0.840 115 V CB 1.454 33.233 31.823 -0.075 0.000 0.994 115 V HN 0.961 nan 8.190 nan 0.000 0.431 116 Q N 2.792 122.504 119.800 -0.147 0.000 2.451 116 Q HA 0.463 4.818 4.340 0.025 0.000 0.281 116 Q C 0.112 176.062 176.000 -0.083 0.000 1.099 116 Q CA -1.020 54.688 55.803 -0.157 0.000 0.806 116 Q CB 1.861 30.471 28.738 -0.214 0.000 1.419 116 Q HN 0.674 nan 8.270 nan 0.000 0.427 117 N N 0.554 119.223 118.700 -0.051 0.000 2.708 117 N HA -0.165 4.590 4.740 0.025 0.000 0.249 117 N C -1.247 174.266 175.510 0.004 0.000 1.097 117 N CA 0.822 53.862 53.050 -0.017 0.000 0.710 117 N CB -0.151 38.311 38.487 -0.043 0.000 1.032 117 N HN 0.443 nan 8.380 nan 0.000 0.551 118 M N 0.399 119.990 119.600 -0.014 0.000 2.180 118 M HA 0.248 4.742 4.480 0.025 0.000 0.350 118 M C 0.621 176.915 176.300 -0.009 0.000 1.125 118 M CA -0.276 55.007 55.300 -0.028 0.000 1.031 118 M CB 1.517 34.050 32.600 -0.113 0.000 1.623 118 M HN 0.123 nan 8.290 nan 0.000 0.451 119 R N 4.167 124.682 120.500 0.025 0.000 2.233 119 R HA 0.610 4.965 4.340 0.025 0.000 0.334 119 R C -1.361 174.959 176.300 0.033 0.000 1.037 119 R CA -0.163 55.998 56.100 0.102 0.000 0.920 119 R CB 0.285 30.673 30.300 0.148 0.000 1.137 119 R HN 0.706 nan 8.270 nan 0.000 0.492 120 I N 3.514 124.052 120.570 -0.053 0.000 2.406 120 I HA 0.538 4.722 4.170 0.025 0.000 0.290 120 I C 0.245 176.033 176.117 -0.548 0.000 0.999 120 I CA -0.703 60.433 61.300 -0.274 0.000 1.124 120 I CB 2.202 40.020 38.000 -0.304 0.000 1.289 120 I HN 0.721 nan 8.210 nan 0.000 0.441 121 G N 3.120 111.473 108.800 -0.745 0.000 2.718 121 G HA2 0.490 4.464 3.960 0.025 0.000 0.295 121 G HA3 0.490 4.464 3.960 0.025 0.000 0.295 121 G C -1.073 173.452 174.900 -0.624 0.000 1.421 121 G CA -0.558 43.728 45.100 -1.357 0.000 0.902 121 G HN 0.539 nan 8.290 nan 0.000 0.501 122 Y N -1.144 118.724 120.300 -0.719 0.000 3.305 122 Y HA -0.211 4.354 4.550 0.025 0.000 0.212 122 Y C 1.180 177.097 175.900 0.028 0.000 1.248 122 Y CA 0.049 57.938 58.100 -0.351 0.000 1.359 122 Y CB -1.776 36.576 38.460 -0.180 0.000 1.407 122 Y HN 0.437 nan 8.280 nan 0.000 0.572 123 L N 2.982 124.266 121.223 0.102 0.000 2.485 123 L HA 0.116 4.471 4.340 0.025 0.000 0.275 123 L C -1.390 175.654 176.870 0.289 0.000 1.207 123 L CA -1.499 53.445 54.840 0.174 0.000 0.855 123 L CB 0.315 42.449 42.059 0.125 0.000 1.114 123 L HN 0.004 nan 8.230 nan 0.000 0.485 124 P HA 0.160 nan 4.420 nan 0.000 0.278 124 P C 0.335 177.723 177.300 0.147 0.000 1.266 124 P CA -0.051 63.135 63.100 0.143 0.000 0.807 124 P CB 1.153 32.910 31.700 0.095 0.000 1.094 125 G N -0.204 108.657 108.800 0.102 0.000 2.171 125 G HA2 -0.199 3.775 3.960 0.025 0.000 0.238 125 G HA3 -0.199 3.775 3.960 0.025 0.000 0.238 125 G C 0.999 175.979 174.900 0.133 0.000 1.039 125 G CA 0.078 45.249 45.100 0.119 0.000 0.759 125 G HN 0.771 nan 8.290 nan 0.000 0.501 126 G N -0.067 108.818 108.800 0.142 0.000 2.470 126 G HA2 0.228 4.203 3.960 0.025 0.000 0.220 126 G HA3 0.228 4.203 3.960 0.025 0.000 0.220 126 G C 1.724 176.684 174.900 0.100 0.000 1.121 126 G CA 1.990 47.160 45.100 0.117 0.000 0.766 126 G HN 1.620 nan 8.290 nan 0.000 0.553 127 A N -0.233 122.691 122.820 0.173 0.000 2.169 127 A HA 0.289 4.624 4.320 0.025 0.000 0.212 127 A C 1.480 179.111 177.584 0.078 0.000 1.153 127 A CA 0.558 52.680 52.037 0.141 0.000 0.756 127 A CB 0.117 19.314 19.000 0.328 0.000 0.813 127 A HN 0.318 nan 8.150 nan 0.000 0.471 128 K N 0.890 121.329 120.400 0.065 0.000 3.239 128 K HA 0.202 4.537 4.320 0.025 0.000 0.204 128 K C -1.175 175.402 176.600 -0.039 0.000 1.126 128 K CA -0.341 55.956 56.287 0.016 0.000 0.948 128 K CB 0.501 33.020 32.500 0.031 0.000 0.818 128 K HN 0.169 nan 8.250 nan 0.000 0.480 129 D N 0.497 120.863 120.400 -0.057 0.000 2.800 129 D HA -0.130 4.525 4.640 0.025 0.000 0.232 129 D C 0.326 176.544 176.300 -0.138 0.000 1.137 129 D CA 1.069 54.984 54.000 -0.141 0.000 0.718 129 D CB -1.249 39.391 40.800 -0.267 0.000 1.084 129 D HN 0.684 nan 8.370 nan 0.000 0.432 130 G N 1.019 109.845 108.800 0.043 0.000 3.316 130 G HA2 0.137 4.111 3.960 0.025 0.000 0.255 130 G HA3 0.137 4.111 3.960 0.025 0.000 0.255 130 G C 0.319 175.368 174.900 0.248 0.000 0.880 130 G CA -0.344 44.884 45.100 0.214 0.000 1.956 130 G HN 0.102 nan 8.290 nan 0.000 0.634 131 D N 0.932 121.465 120.400 0.221 0.000 2.372 131 D HA 0.096 4.751 4.640 0.025 0.000 0.243 131 D C 1.534 178.054 176.300 0.366 0.000 1.121 131 D CA -0.142 53.998 54.000 0.232 0.000 0.898 131 D CB 1.345 42.227 40.800 0.137 0.000 1.202 131 D HN 0.126 nan 8.370 nan 0.000 0.428 132 M N 0.674 120.378 119.600 0.173 0.000 2.134 132 M HA 0.060 4.555 4.480 0.025 0.000 0.262 132 M C 0.666 177.026 176.300 0.099 0.000 1.076 132 M CA 1.244 56.586 55.300 0.069 0.000 1.143 132 M CB 0.222 32.793 32.600 -0.049 0.000 1.346 132 M HN 0.248 nan 8.290 nan 0.000 0.421 133 I N -0.180 120.469 120.570 0.132 0.000 2.534 133 I HA 0.347 4.532 4.170 0.025 0.000 0.288 133 I C -0.573 175.658 176.117 0.190 0.000 1.077 133 I CA -0.638 60.749 61.300 0.145 0.000 1.051 133 I CB 2.482 40.520 38.000 0.063 0.000 1.234 133 I HN 0.095 nan 8.210 nan 0.000 0.425 134 R N 5.348 126.001 120.500 0.254 0.000 2.513 134 R HA 0.729 5.084 4.340 0.025 0.000 0.301 134 R C -1.931 174.462 176.300 0.155 0.000 0.968 134 R CA -0.500 55.709 56.100 0.182 0.000 0.872 134 R CB 2.066 32.457 30.300 0.152 0.000 1.177 134 R HN 0.421 nan 8.270 nan 0.000 0.444 135 V N 4.153 124.134 119.914 0.112 0.000 2.326 135 V HA 0.299 4.434 4.120 0.025 0.000 0.281 135 V C -0.853 175.290 176.094 0.081 0.000 1.015 135 V CA -0.662 61.697 62.300 0.100 0.000 0.823 135 V CB 1.314 33.192 31.823 0.092 0.000 1.009 135 V HN 0.694 nan 8.190 nan 0.000 0.436 136 D N 3.541 123.988 120.400 0.077 0.000 2.492 136 D HA 0.318 4.973 4.640 0.025 0.000 0.248 136 D C 0.063 176.397 176.300 0.056 0.000 1.101 136 D CA -0.204 53.830 54.000 0.058 0.000 0.840 136 D CB 1.538 42.366 40.800 0.046 0.000 1.209 136 D HN 0.571 nan 8.370 nan 0.000 0.524 137 D N 1.935 122.363 120.400 0.047 0.000 2.737 137 D HA -0.171 4.484 4.640 0.025 0.000 0.233 137 D C -0.848 175.483 176.300 0.052 0.000 1.155 137 D CA 0.879 54.905 54.000 0.043 0.000 0.667 137 D CB -0.961 39.861 40.800 0.038 0.000 1.060 137 D HN 0.129 nan 8.370 nan 0.000 0.427 138 S N 0.806 116.541 115.700 0.059 0.000 2.745 138 S HA 0.384 4.869 4.470 0.025 0.000 0.283 138 S C -2.248 172.392 174.600 0.067 0.000 1.170 138 S CA -0.949 57.292 58.200 0.068 0.000 1.119 138 S CB 2.905 66.154 63.200 0.082 0.000 1.035 138 S HN 0.038 nan 8.310 nan 0.000 0.483 139 P HA 0.332 nan 4.420 nan 0.000 0.279 139 P C -0.560 176.783 177.300 0.072 0.000 1.252 139 P CA -0.422 62.714 63.100 0.060 0.000 0.811 139 P CB 0.350 32.079 31.700 0.049 0.000 1.035 140 N N -1.226 117.518 118.700 0.074 0.000 2.708 140 N HA -0.094 4.660 4.740 0.025 0.000 0.255 140 N C -0.966 174.612 175.510 0.113 0.000 1.046 140 N CA 0.585 53.685 53.050 0.083 0.000 0.715 140 N CB -1.631 36.901 38.487 0.075 0.000 0.895 140 N HN 0.177 nan 8.380 nan 0.000 0.545 141 V N 0.507 120.495 119.914 0.124 0.000 2.555 141 V HA 0.573 4.707 4.120 0.025 0.000 0.302 141 V C -0.128 176.109 176.094 0.238 0.000 1.038 141 V CA -0.745 61.650 62.300 0.158 0.000 0.887 141 V CB 2.212 34.108 31.823 0.121 0.000 0.991 141 V HN 0.382 nan 8.190 nan 0.000 0.434 142 W N 5.096 126.410 121.300 0.025 0.000 2.554 142 W HA 0.677 5.351 4.660 0.024 0.000 0.324 142 W C -1.213 175.313 176.519 0.012 0.000 1.018 142 W CA -1.292 56.061 57.345 0.015 0.000 1.243 142 W CB 1.620 31.099 29.460 0.031 0.000 1.345 142 W HN 0.303 nan 8.180 nan 0.000 0.441 143 V N 6.630 126.591 119.914 0.080 0.000 2.294 143 V HA 0.207 4.342 4.120 0.025 0.000 0.272 143 V C -0.622 175.339 176.094 -0.223 0.000 1.027 143 V CA -0.284 61.964 62.300 -0.087 0.000 0.823 143 V CB 0.766 32.586 31.823 -0.005 0.000 1.030 143 V HN 0.473 nan 8.190 nan 0.000 0.457 144 D N 1.981 122.113 120.400 -0.447 0.000 2.780 144 D HA 0.530 5.184 4.640 0.025 0.000 0.242 144 D C -0.072 176.121 176.300 -0.178 0.000 1.135 144 D CA -0.514 53.222 54.000 -0.439 0.000 0.859 144 D CB 0.962 41.100 40.800 -1.104 0.000 1.530 144 D HN 0.668 nan 8.370 nan 0.000 0.493 145 H N 1.246 120.252 119.070 -0.106 0.000 2.677 145 H HA -0.162 4.409 4.556 0.025 0.000 0.321 145 H C -0.790 174.509 175.328 -0.049 0.000 1.171 145 H CA 0.774 56.794 56.048 -0.047 0.000 1.139 145 H CB -1.144 28.551 29.762 -0.113 0.000 1.515 145 H HN 0.309 nan 8.280 nan 0.000 0.423 146 N N 0.857 119.578 118.700 0.034 0.000 2.381 146 N HA 0.320 5.075 4.740 0.025 0.000 0.294 146 N C -0.380 175.164 175.510 0.057 0.000 1.216 146 N CA -0.794 52.270 53.050 0.024 0.000 0.803 146 N CB 2.068 40.538 38.487 -0.028 0.000 1.372 146 N HN 0.423 nan 8.380 nan 0.000 0.500 147 E N 1.437 121.678 120.200 0.068 0.000 2.155 147 E HA 0.309 4.674 4.350 0.025 0.000 0.264 147 E C -1.390 175.268 176.600 0.098 0.000 0.886 147 E CA -0.600 55.852 56.400 0.087 0.000 0.752 147 E CB 0.644 30.410 29.700 0.111 0.000 1.133 147 E HN 0.223 nan 8.360 nan 0.000 0.414 148 L N 6.281 127.500 121.223 -0.006 0.000 2.319 148 L HA 0.549 4.904 4.340 0.025 0.000 0.281 148 L C -0.687 176.056 176.870 -0.212 0.000 1.005 148 L CA -0.742 54.040 54.840 -0.097 0.000 0.828 148 L CB 0.118 42.110 42.059 -0.112 0.000 1.227 148 L HN 0.479 nan 8.230 nan 0.000 0.415 149 F N 0.849 120.436 119.950 -0.605 0.000 2.685 149 F HA 1.001 5.542 4.527 0.024 0.000 0.315 149 F C -0.268 174.987 175.800 -0.909 0.000 1.126 149 F CA -0.716 56.764 58.000 -0.868 0.000 0.950 149 F CB 1.444 39.663 39.000 -1.301 0.000 1.360 149 F HN 0.580 nan 8.300 nan 0.000 0.469 150 A N 0.410 122.657 122.820 -0.955 0.000 5.767 150 A HA 0.908 5.243 4.320 0.025 0.000 0.190 150 A C -1.851 175.148 177.584 -0.974 0.000 0.899 150 A CA -0.305 50.731 52.037 -1.668 0.000 0.816 150 A CB -0.060 17.922 19.000 -1.697 0.000 2.140 150 A HN 2.069 nan 8.150 nan 0.000 1.042 151 A N 0.255 122.676 122.820 -0.664 0.000 2.343 151 A HA 0.632 4.967 4.320 0.025 0.000 0.316 151 A C -0.707 176.909 177.584 0.053 0.000 1.104 151 A CA -0.451 51.542 52.037 -0.073 0.000 0.768 151 A CB 0.656 19.791 19.000 0.225 0.000 1.213 151 A HN 0.834 nan 8.150 nan 0.000 0.456 152 N N 1.854 120.601 118.700 0.079 0.000 2.739 152 N HA 0.254 5.009 4.740 0.025 0.000 0.266 152 N C -0.711 174.918 175.510 0.199 0.000 1.168 152 N CA 0.492 53.603 53.050 0.102 0.000 1.055 152 N CB -0.748 37.780 38.487 0.070 0.000 1.393 152 N HN 0.807 nan 8.380 nan 0.000 0.514 153 H N -0.362 118.773 119.070 0.108 0.000 3.112 153 H HA 0.368 4.939 4.556 0.024 0.000 0.347 153 H C -1.785 173.606 175.328 0.104 0.000 1.188 153 H CA -0.739 55.373 56.048 0.107 0.000 1.240 153 H CB 1.036 30.881 29.762 0.138 0.000 1.920 153 H HN 0.179 nan 8.280 nan 0.000 0.535 154 E N 3.442 123.313 120.200 -0.547 0.000 2.155 154 E HA 0.379 4.744 4.350 0.025 0.000 0.264 154 E C -0.893 175.412 176.600 -0.492 0.000 0.886 154 E CA -0.513 55.672 56.400 -0.359 0.000 0.752 154 E CB 0.669 30.224 29.700 -0.242 0.000 1.133 154 E HN 0.661 nan 8.360 nan 0.000 0.414 155 c N 3.484 121.975 118.600 -0.182 0.000 2.656 155 c HA 0.281 4.865 4.570 0.025 0.000 0.391 155 c C 0.083 174.112 174.090 -0.101 0.000 1.300 155 c CA -0.482 55.841 56.329 -0.011 0.000 2.302 155 c CB -0.065 42.520 42.510 0.125 0.000 2.655 155 c HN 0.737 nan 8.230 nan 0.000 0.656 156 D N -0.020 120.367 120.400 -0.021 0.000 2.304 156 D HA 0.460 5.114 4.640 0.025 0.000 0.247 156 D C 0.950 177.211 176.300 -0.064 0.000 1.089 156 D CA 1.342 55.312 54.000 -0.050 0.000 0.910 156 D CB 0.453 41.253 40.800 0.000 0.000 1.199 156 D HN 0.995 nan 8.370 nan 0.000 0.426 157 G N 1.121 109.855 108.800 -0.111 0.000 2.143 157 G HA2 -0.267 3.708 3.960 0.025 0.000 0.248 157 G HA3 -0.267 3.708 3.960 0.025 0.000 0.248 157 G C 0.440 175.147 174.900 -0.320 0.000 0.991 157 G CA 0.519 45.547 45.100 -0.120 0.000 0.689 157 G HN 0.743 nan 8.290 nan 0.000 0.522 158 T N -1.287 112.939 114.554 -0.547 0.000 2.913 158 T HA 0.612 4.977 4.350 0.025 0.000 0.287 158 T C -2.283 172.054 174.700 -0.605 0.000 1.008 158 T CA -1.705 59.764 62.100 -1.052 0.000 1.067 158 T CB 2.166 70.381 68.868 -1.088 0.000 0.996 158 T HN 0.025 nan 8.240 nan 0.000 0.513 159 P HA 0.179 nan 4.420 nan 0.000 0.263 159 P C 0.162 177.327 177.300 -0.225 0.000 1.195 159 P CA 0.474 63.413 63.100 -0.269 0.000 0.762 159 P CB 0.099 31.696 31.700 -0.172 0.000 0.799 160 D N 1.743 122.045 120.400 -0.164 0.000 3.077 160 D HA -0.213 4.441 4.640 0.025 0.000 0.217 160 D C -0.170 176.037 176.300 -0.156 0.000 1.162 160 D CA 0.672 54.590 54.000 -0.137 0.000 0.943 160 D CB -1.667 39.065 40.800 -0.114 0.000 1.122 160 D HN 0.547 nan 8.370 nan 0.000 0.413 161 N N 0.071 118.651 118.700 -0.201 0.000 2.707 161 N HA -0.245 4.509 4.740 0.025 0.000 0.253 161 N C 0.020 175.422 175.510 -0.180 0.000 0.998 161 N CA 1.556 54.484 53.050 -0.205 0.000 0.751 161 N CB -0.496 37.896 38.487 -0.158 0.000 0.920 161 N HN 0.501 nan 8.380 nan 0.000 0.539 162 D N -2.004 118.283 120.400 -0.188 0.000 2.530 162 D HA 0.047 4.701 4.640 0.025 0.000 0.290 162 D C 0.565 176.791 176.300 -0.125 0.000 1.398 162 D CA 0.625 54.543 54.000 -0.136 0.000 0.848 162 D CB 0.301 41.036 40.800 -0.109 0.000 1.279 162 D HN 0.293 nan 8.370 nan 0.000 0.483 163 T N -2.963 111.475 114.554 -0.194 0.000 3.215 163 T HA 0.169 4.534 4.350 0.025 0.000 0.271 163 T C 1.462 176.059 174.700 -0.172 0.000 1.012 163 T CA -0.072 61.934 62.100 -0.157 0.000 0.899 163 T CB 0.341 69.108 68.868 -0.169 0.000 1.089 163 T HN -0.229 nan 8.240 nan 0.000 0.552 164 T N 1.840 116.271 114.554 -0.205 0.000 2.788 164 T HA 0.154 4.518 4.350 0.025 0.000 0.268 164 T C -0.271 174.171 174.700 -0.430 0.000 1.044 164 T CA 1.169 63.124 62.100 -0.241 0.000 1.139 164 T CB -0.269 68.521 68.868 -0.129 0.000 0.867 164 T HN 0.484 nan 8.240 nan 0.000 0.454 165 F N -0.403 119.582 119.950 0.059 0.000 2.641 165 F HA 0.450 4.992 4.527 0.023 0.000 0.308 165 F C -0.074 175.733 175.800 0.012 0.000 1.105 165 F CA -1.390 56.636 58.000 0.042 0.000 0.964 165 F CB 1.600 40.596 39.000 -0.007 0.000 1.294 165 F HN -0.296 nan 8.300 nan 0.000 0.442 166 E N 0.288 120.620 120.200 0.221 0.000 2.790 166 E HA 0.446 4.811 4.350 0.025 0.000 0.256 166 E C -0.367 176.288 176.600 0.091 0.000 1.246 166 E CA -0.295 56.175 56.400 0.117 0.000 1.041 166 E CB 1.034 30.789 29.700 0.091 0.000 1.272 166 E HN 0.545 nan 8.360 nan 0.000 0.603 167 S N -0.139 115.598 115.700 0.062 0.000 2.584 167 S HA 0.211 4.696 4.470 0.025 0.000 0.270 167 S C 0.833 175.459 174.600 0.044 0.000 1.346 167 S CA 0.098 58.329 58.200 0.051 0.000 1.018 167 S CB 1.204 64.436 63.200 0.052 0.000 0.899 167 S HN 0.587 nan 8.310 nan 0.000 0.542 168 A N 1.697 124.538 122.820 0.035 0.000 1.871 168 A HA 0.309 4.644 4.320 0.025 0.000 0.211 168 A C 0.458 178.078 177.584 0.060 0.000 1.207 168 A CA 0.551 52.599 52.037 0.018 0.000 0.620 168 A CB 0.069 19.074 19.000 0.008 0.000 0.860 168 A HN 0.625 nan 8.150 nan 0.000 0.450 169 V N 1.799 121.772 119.914 0.098 0.000 2.538 169 V HA 0.266 4.401 4.120 0.025 0.000 0.265 169 V C -1.891 174.286 176.094 0.139 0.000 0.977 169 V CA -0.946 61.428 62.300 0.123 0.000 0.852 169 V CB 0.951 32.866 31.823 0.153 0.000 1.058 169 V HN 0.280 nan 8.190 nan 0.000 0.462 170 D N 3.514 123.982 120.400 0.113 0.000 2.256 170 D HA 0.625 5.280 4.640 0.025 0.000 0.250 170 D C -0.300 176.062 176.300 0.105 0.000 1.093 170 D CA 0.206 54.267 54.000 0.101 0.000 0.882 170 D CB 1.934 42.773 40.800 0.065 0.000 1.185 170 D HN 0.392 nan 8.370 nan 0.000 0.437 171 I N 2.714 123.352 120.570 0.112 0.000 2.466 171 I HA 0.373 4.558 4.170 0.025 0.000 0.289 171 I C -0.045 176.123 176.117 0.084 0.000 1.026 171 I CA -0.703 60.658 61.300 0.103 0.000 1.078 171 I CB 1.403 39.477 38.000 0.124 0.000 1.249 171 I HN 0.281 nan 8.210 nan 0.000 0.429 172 K N 3.775 124.214 120.400 0.066 0.000 2.533 172 K HA 0.878 5.213 4.320 0.025 0.000 0.284 172 K C -0.007 176.619 176.600 0.044 0.000 1.025 172 K CA -0.689 55.629 56.287 0.052 0.000 0.900 172 K CB 1.544 34.067 32.500 0.038 0.000 1.519 172 K HN 0.713 nan 8.250 nan 0.000 0.432 173 G N 0.341 109.162 108.800 0.035 0.000 2.569 173 G HA2 -0.160 3.814 3.960 0.025 0.000 0.259 173 G HA3 -0.160 3.814 3.960 0.025 0.000 0.259 173 G C 0.255 175.174 174.900 0.031 0.000 1.263 173 G CA -0.005 45.113 45.100 0.030 0.000 0.928 173 G HN 1.308 nan 8.290 nan 0.000 0.572 174 A N -0.301 122.536 122.820 0.028 0.000 2.916 174 A HA 0.574 4.909 4.320 0.025 0.000 0.254 174 A C 1.151 178.755 177.584 0.032 0.000 1.544 174 A CA 1.209 53.261 52.037 0.026 0.000 1.224 174 A CB -0.545 18.469 19.000 0.023 0.000 1.012 174 A HN 1.497 nan 8.150 nan 0.000 0.636 175 S N 0.810 116.533 115.700 0.038 0.000 4.120 175 S HA 0.037 4.521 4.470 0.025 0.000 0.196 175 S C 1.063 175.684 174.600 0.035 0.000 1.447 175 S CA -0.373 57.854 58.200 0.046 0.000 0.939 175 S CB -0.629 62.605 63.200 0.056 0.000 1.496 175 S HN 0.784 nan 8.310 nan 0.000 0.460 176 N N 1.748 120.464 118.700 0.026 0.000 2.132 176 N HA -0.123 4.632 4.740 0.025 0.000 0.191 176 N C 0.625 176.133 175.510 -0.003 0.000 1.015 176 N CA 1.215 54.269 53.050 0.008 0.000 0.864 176 N CB 0.069 38.561 38.487 0.008 0.000 1.006 176 N HN 0.521 nan 8.380 nan 0.000 0.430 177 T N -1.546 113.024 114.554 0.028 0.000 2.881 177 T HA 0.644 5.009 4.350 0.025 0.000 0.291 177 T C -0.746 173.993 174.700 0.066 0.000 0.990 177 T CA -0.850 61.280 62.100 0.050 0.000 0.976 177 T CB 1.987 70.904 68.868 0.082 0.000 0.970 177 T HN -0.242 nan 8.240 nan 0.000 0.438 178 V N 2.414 122.370 119.914 0.070 0.000 2.888 178 V HA 0.712 4.846 4.120 0.025 0.000 0.309 178 V C -0.362 175.750 176.094 0.030 0.000 1.114 178 V CA -0.813 61.519 62.300 0.054 0.000 0.940 178 V CB 2.631 34.472 31.823 0.030 0.000 1.021 178 V HN 1.084 nan 8.190 nan 0.000 0.426 179 T N 2.967 117.548 114.554 0.045 0.000 2.809 179 T HA 0.601 4.966 4.350 0.025 0.000 0.284 179 T C -0.727 174.043 174.700 0.117 0.000 0.992 179 T CA -0.413 61.708 62.100 0.035 0.000 0.957 179 T CB 1.578 70.428 68.868 -0.030 0.000 0.942 179 T HN 0.387 nan 8.240 nan 0.000 0.439 180 V N 4.118 123.981 119.914 -0.085 0.000 2.326 180 V HA 0.677 4.811 4.120 0.025 0.000 0.281 180 V C -0.087 175.925 176.094 -0.137 0.000 1.015 180 V CA -0.693 61.561 62.300 -0.077 0.000 0.823 180 V CB 0.999 32.725 31.823 -0.161 0.000 1.009 180 V HN 1.050 nan 8.190 nan 0.000 0.436 181 S N 2.766 118.389 115.700 -0.128 0.000 2.569 181 S HA 0.723 5.208 4.470 0.025 0.000 0.280 181 S C -0.501 173.966 174.600 -0.221 0.000 1.111 181 S CA -0.729 57.252 58.200 -0.365 0.000 0.887 181 S CB 1.195 64.019 63.200 -0.626 0.000 1.095 181 S HN 0.698 nan 8.310 nan 0.000 0.476 182 Y N -0.389 119.695 120.300 -0.360 0.000 3.721 182 Y HA -0.222 4.343 4.550 0.025 0.000 0.218 182 Y C 0.121 175.824 175.900 -0.328 0.000 1.188 182 Y CA 0.635 58.473 58.100 -0.436 0.000 1.607 182 Y CB -2.090 35.751 38.460 -1.031 0.000 1.496 182 Y HN 0.710 nan 8.280 nan 0.000 0.626 183 N N 0.182 118.797 118.700 -0.142 0.000 2.487 183 N HA 0.234 4.989 4.740 0.025 0.000 0.292 183 N C -0.896 174.608 175.510 -0.009 0.000 1.108 183 N CA -0.577 52.434 53.050 -0.066 0.000 0.956 183 N CB 1.140 39.573 38.487 -0.091 0.000 1.176 183 N HN 0.127 nan 8.380 nan 0.000 0.484 184 Y N 2.649 122.898 120.300 -0.086 0.000 2.491 184 Y HA 0.454 5.018 4.550 0.024 0.000 0.334 184 Y C -0.770 175.106 175.900 -0.041 0.000 0.969 184 Y CA -1.218 56.831 58.100 -0.084 0.000 1.241 184 Y CB -0.080 38.370 38.460 -0.015 0.000 1.105 184 Y HN 0.370 nan 8.280 nan 0.000 0.503 185 I N 7.894 128.427 120.570 -0.063 0.000 2.330 185 I HA 0.319 4.504 4.170 0.025 0.000 0.289 185 I C -0.949 175.095 176.117 -0.122 0.000 1.001 185 I CA -0.567 60.651 61.300 -0.138 0.000 1.193 185 I CB 0.850 38.834 38.000 -0.026 0.000 1.345 185 I HN 0.672 nan 8.210 nan 0.000 0.461 186 H N 2.410 121.284 119.070 -0.326 0.000 2.996 186 H HA 0.630 5.200 4.556 0.024 0.000 0.368 186 H C 0.225 175.448 175.328 -0.175 0.000 1.185 186 H CA -0.825 55.059 56.048 -0.273 0.000 1.160 186 H CB 1.599 31.072 29.762 -0.482 0.000 1.820 186 H HN 0.725 nan 8.280 nan 0.000 0.547 187 G N 0.712 109.489 108.800 -0.038 0.000 2.272 187 G HA2 -0.174 3.800 3.960 0.025 0.000 0.280 187 G HA3 -0.174 3.800 3.960 0.025 0.000 0.280 187 G C -0.641 174.155 174.900 -0.174 0.000 1.067 187 G CA 0.298 45.347 45.100 -0.085 0.000 0.902 187 G HN 0.665 nan 8.290 nan 0.000 0.500 188 V N 0.079 119.932 119.914 -0.102 0.000 2.483 188 V HA 0.419 4.554 4.120 0.025 0.000 0.297 188 V C 1.330 177.416 176.094 -0.013 0.000 1.027 188 V CA -0.069 62.174 62.300 -0.095 0.000 0.855 188 V CB 1.690 33.458 31.823 -0.092 0.000 0.995 188 V HN 0.395 nan 8.190 nan 0.000 0.424 189 K N 3.548 123.956 120.400 0.013 0.000 2.007 189 K HA 0.083 4.418 4.320 0.025 0.000 0.206 189 K C 0.415 177.028 176.600 0.022 0.000 1.047 189 K CA 1.161 57.465 56.287 0.029 0.000 0.937 189 K CB 0.205 32.731 32.500 0.043 0.000 0.718 189 K HN 0.541 nan 8.250 nan 0.000 0.438 190 K N 1.333 121.748 120.400 0.025 0.000 2.473 190 K HA 0.156 4.491 4.320 0.025 0.000 0.246 190 K C 0.567 177.188 176.600 0.034 0.000 1.011 190 K CA -0.470 55.832 56.287 0.026 0.000 0.984 190 K CB 2.132 34.645 32.500 0.023 0.000 1.250 190 K HN -0.116 nan 8.250 nan 0.000 0.454 191 V N 1.433 121.371 119.914 0.040 0.000 2.237 191 V HA -0.113 4.021 4.120 0.025 0.000 0.245 191 V C 1.011 177.156 176.094 0.086 0.000 1.046 191 V CA 1.620 63.961 62.300 0.069 0.000 1.007 191 V CB -0.254 31.623 31.823 0.090 0.000 0.638 191 V HN 0.967 nan 8.190 nan 0.000 0.445 192 G N -0.618 108.230 108.800 0.079 0.000 2.498 192 G HA2 0.504 4.479 3.960 0.025 0.000 0.301 192 G HA3 0.504 4.479 3.960 0.025 0.000 0.301 192 G C -1.586 173.374 174.900 0.100 0.000 1.577 192 G CA -0.543 44.620 45.100 0.105 0.000 0.868 192 G HN 0.339 nan 8.290 nan 0.000 0.599 193 L N -0.621 120.661 121.223 0.099 0.000 2.400 193 L HA 0.980 5.335 4.340 0.025 0.000 0.264 193 L C -0.234 176.716 176.870 0.133 0.000 1.061 193 L CA -1.209 53.690 54.840 0.098 0.000 0.799 193 L CB 1.596 43.699 42.059 0.073 0.000 1.240 193 L HN 0.394 nan 8.230 nan 0.000 0.461 194 D N 0.087 120.566 120.400 0.131 0.000 2.405 194 D HA 0.561 5.216 4.640 0.025 0.000 0.264 194 D C -0.293 176.072 176.300 0.107 0.000 1.240 194 D CA 0.520 54.610 54.000 0.149 0.000 0.893 194 D CB 0.395 41.319 40.800 0.206 0.000 1.198 194 D HN 1.160 nan 8.370 nan 0.000 0.514 195 G N 1.225 110.075 108.800 0.084 0.000 3.226 195 G HA2 -0.002 3.973 3.960 0.025 0.000 0.685 195 G HA3 -0.002 3.973 3.960 0.025 0.000 0.685 195 G C 0.707 175.638 174.900 0.053 0.000 1.207 195 G CA -0.124 45.013 45.100 0.063 0.000 0.877 195 G HN 0.539 nan 8.290 nan 0.000 0.585 196 S N -0.456 115.267 115.700 0.038 0.000 2.496 196 S HA 0.514 4.998 4.470 0.025 0.000 0.224 196 S C 1.254 175.867 174.600 0.022 0.000 0.996 196 S CA 1.416 59.632 58.200 0.027 0.000 0.927 196 S CB 0.036 63.245 63.200 0.015 0.000 0.774 196 S HN 2.329 nan 8.310 nan 0.000 0.524 197 S N -0.529 115.186 115.700 0.025 0.000 2.672 197 S HA 0.519 5.004 4.470 0.025 0.000 0.271 197 S C 0.432 175.047 174.600 0.024 0.000 1.171 197 S CA -0.287 57.925 58.200 0.021 0.000 0.817 197 S CB 0.833 64.040 63.200 0.011 0.000 1.150 197 S HN -0.031 nan 8.310 nan 0.000 0.478 198 S N 1.309 117.021 115.700 0.019 0.000 2.419 198 S HA -0.084 4.401 4.470 0.025 0.000 0.233 198 S C 1.843 176.450 174.600 0.011 0.000 1.016 198 S CA 1.577 59.787 58.200 0.015 0.000 0.974 198 S CB -0.626 62.578 63.200 0.007 0.000 0.786 198 S HN 0.910 nan 8.310 nan 0.000 0.492 199 S N 0.679 116.384 115.700 0.009 0.000 2.501 199 S HA 0.062 4.547 4.470 0.025 0.000 0.220 199 S C 0.655 175.261 174.600 0.011 0.000 0.997 199 S CA 0.182 58.386 58.200 0.006 0.000 0.919 199 S CB -0.196 63.005 63.200 0.003 0.000 0.778 199 S HN 0.294 nan 8.310 nan 0.000 0.523 200 D N 3.463 123.873 120.400 0.016 0.000 2.994 200 D HA 0.184 4.839 4.640 0.025 0.000 0.240 200 D C 0.027 176.344 176.300 0.028 0.000 1.195 200 D CA -0.030 53.983 54.000 0.021 0.000 0.957 200 D CB -0.271 40.543 40.800 0.024 0.000 1.105 200 D HN 0.487 nan 8.370 nan 0.000 0.477 201 T N -1.919 112.649 114.554 0.023 0.000 2.907 201 T HA 0.795 5.159 4.350 0.025 0.000 0.284 201 T C 0.653 175.365 174.700 0.021 0.000 1.004 201 T CA -0.129 61.986 62.100 0.026 0.000 1.063 201 T CB 2.056 70.936 68.868 0.019 0.000 0.992 201 T HN 0.273 nan 8.240 nan 0.000 0.483 202 G N 1.152 109.967 108.800 0.025 0.000 2.293 202 G HA2 0.386 4.360 3.960 0.025 0.000 0.282 202 G HA3 0.386 4.360 3.960 0.025 0.000 0.282 202 G C -1.129 173.779 174.900 0.012 0.000 1.299 202 G CA -0.562 44.544 45.100 0.010 0.000 1.018 202 G HN 1.022 nan 8.290 nan 0.000 0.478 203 R N -1.737 118.755 120.500 -0.013 0.000 3.379 203 R HA -0.137 4.217 4.340 0.025 0.000 0.456 203 R C -0.867 175.379 176.300 -0.090 0.000 0.806 203 R CA 0.733 56.815 56.100 -0.031 0.000 1.389 203 R CB -1.015 29.293 30.300 0.014 0.000 2.121 203 R HN 0.822 nan 8.270 nan 0.000 0.499 204 N N 1.301 119.885 118.700 -0.193 0.000 2.569 204 N HA 0.378 5.133 4.740 0.025 0.000 0.254 204 N C -0.797 174.542 175.510 -0.285 0.000 1.004 204 N CA -0.692 52.054 53.050 -0.507 0.000 0.904 204 N CB 1.037 38.897 38.487 -1.044 0.000 1.165 204 N HN 0.182 nan 8.380 nan 0.000 0.513 205 I N 1.183 121.778 120.570 0.041 0.000 2.562 205 I HA 0.442 4.627 4.170 0.025 0.000 0.301 205 I C 0.285 176.641 176.117 0.398 0.000 1.003 205 I CA -0.554 60.852 61.300 0.176 0.000 1.127 205 I CB 1.543 39.604 38.000 0.102 0.000 1.304 205 I HN 0.290 nan 8.210 nan 0.000 0.446 206 T N 5.362 120.033 114.554 0.194 0.000 2.812 206 T HA 0.540 4.905 4.350 0.025 0.000 0.282 206 T C -0.973 173.664 174.700 -0.105 0.000 0.990 206 T CA -0.337 61.876 62.100 0.188 0.000 0.960 206 T CB 0.761 69.680 68.868 0.084 0.000 0.948 206 T HN 0.209 nan 8.240 nan 0.000 0.438 207 Y N 3.438 123.798 120.300 0.100 0.000 2.345 207 Y HA 0.484 5.050 4.550 0.027 0.000 0.331 207 Y C 0.470 176.280 175.900 -0.149 0.000 0.959 207 Y CA -1.005 57.109 58.100 0.025 0.000 1.204 207 Y CB 0.711 39.251 38.460 0.132 0.000 1.135 207 Y HN 0.813 nan 8.280 nan 0.000 0.477 208 H N -1.559 117.338 119.070 -0.288 0.000 2.806 208 H HA 0.529 5.100 4.556 0.024 0.000 0.367 208 H C -0.672 174.341 175.328 -0.525 0.000 1.136 208 H CA -1.645 53.997 56.048 -0.678 0.000 1.178 208 H CB 0.933 29.877 29.762 -1.364 0.000 1.718 208 H HN 0.662 nan 8.280 nan 0.000 0.540 209 H N -0.459 118.284 119.070 -0.545 0.000 2.899 209 H HA -0.191 4.381 4.556 0.025 0.000 0.282 209 H C -0.629 174.323 175.328 -0.626 0.000 1.198 209 H CA 0.928 56.551 56.048 -0.709 0.000 1.140 209 H CB -1.592 27.316 29.762 -1.423 0.000 1.317 209 H HN 0.747 nan 8.280 nan 0.000 0.375 210 N N 0.552 119.000 118.700 -0.420 0.000 2.509 210 N HA 0.217 4.972 4.740 0.025 0.000 0.287 210 N C -0.574 174.678 175.510 -0.429 0.000 1.121 210 N CA -0.388 52.382 53.050 -0.466 0.000 0.977 210 N CB 1.286 39.366 38.487 -0.678 0.000 1.167 210 N HN 0.157 nan 8.380 nan 0.000 0.476 211 Y N 2.540 122.543 120.300 -0.496 0.000 2.388 211 Y HA 0.340 4.904 4.550 0.023 0.000 0.328 211 Y C -1.488 174.284 175.900 -0.212 0.000 0.963 211 Y CA -1.478 56.442 58.100 -0.300 0.000 1.240 211 Y CB -0.235 38.091 38.460 -0.222 0.000 1.118 211 Y HN 0.369 nan 8.280 nan 0.000 0.484 212 Y N 4.653 125.041 120.300 0.146 0.000 2.330 212 Y HA 0.409 4.975 4.550 0.026 0.000 0.336 212 Y C 0.092 176.025 175.900 0.055 0.000 1.036 212 Y CA -0.582 57.549 58.100 0.052 0.000 1.125 212 Y CB 1.459 39.962 38.460 0.072 0.000 1.194 212 Y HN 0.641 nan 8.280 nan 0.000 0.469 213 N N 2.483 121.258 118.700 0.124 0.000 2.519 213 N HA 0.250 5.005 4.740 0.025 0.000 0.291 213 N C -1.880 173.693 175.510 0.105 0.000 1.107 213 N CA -0.459 52.649 53.050 0.097 0.000 0.904 213 N CB 1.023 39.472 38.487 -0.064 0.000 1.500 213 N HN 0.603 nan 8.380 nan 0.000 0.510 214 D N 1.829 122.297 120.400 0.114 0.000 3.241 214 D HA -0.143 4.511 4.640 0.025 0.000 0.248 214 D C -1.344 175.001 176.300 0.075 0.000 1.093 214 D CA 1.270 55.323 54.000 0.088 0.000 0.940 214 D CB -0.916 39.932 40.800 0.080 0.000 0.980 214 D HN 0.429 nan 8.370 nan 0.000 0.421 215 V N -0.185 119.776 119.914 0.078 0.000 2.962 215 V HA 0.678 4.813 4.120 0.025 0.000 0.313 215 V C 0.947 177.064 176.094 0.039 0.000 1.099 215 V CA -0.400 61.936 62.300 0.060 0.000 0.971 215 V CB 1.957 33.832 31.823 0.087 0.000 1.028 215 V HN 0.168 nan 8.190 nan 0.000 0.430 216 N N 1.639 120.354 118.700 0.026 0.000 2.333 216 N HA 0.531 5.286 4.740 0.025 0.000 0.183 216 N C 0.297 175.810 175.510 0.005 0.000 1.030 216 N CA 1.173 54.231 53.050 0.015 0.000 0.867 216 N CB 0.445 38.940 38.487 0.013 0.000 1.027 216 N HN 1.284 nan 8.380 nan 0.000 0.435 217 A N -1.158 121.665 122.820 0.006 0.000 2.564 217 A HA 0.688 5.022 4.320 0.025 0.000 0.291 217 A C -1.184 176.397 177.584 -0.005 0.000 1.102 217 A CA -0.689 51.350 52.037 0.003 0.000 0.660 217 A CB 0.804 19.828 19.000 0.040 0.000 1.283 217 A HN 0.274 nan 8.150 nan 0.000 0.430 218 R N -0.685 119.810 120.500 -0.007 0.000 2.958 218 R HA -0.112 4.243 4.340 0.025 0.000 0.277 218 R C -1.006 175.250 176.300 -0.074 0.000 0.940 218 R CA 0.836 56.928 56.100 -0.013 0.000 0.664 218 R CB -2.263 28.052 30.300 0.024 0.000 1.551 218 R HN 0.565 nan 8.270 nan 0.000 0.455 219 L N 0.317 121.446 121.223 -0.156 0.000 3.168 219 L HA 0.359 4.713 4.340 0.025 0.000 0.277 219 L C -1.757 174.882 176.870 -0.387 0.000 1.308 219 L CA -1.397 53.264 54.840 -0.299 0.000 0.976 219 L CB 0.281 42.095 42.059 -0.407 0.000 1.383 219 L HN 0.184 nan 8.230 nan 0.000 0.572 220 P HA 0.217 nan 4.420 nan 0.000 0.307 220 P C -0.867 176.412 177.300 -0.035 0.000 1.307 220 P CA -0.737 62.271 63.100 -0.153 0.000 0.814 220 P CB 2.311 33.965 31.700 -0.077 0.000 1.311 221 L N 0.707 121.949 121.223 0.032 0.000 2.270 221 L HA 0.301 4.656 4.340 0.025 0.000 0.286 221 L C 0.260 177.185 176.870 0.091 0.000 1.059 221 L CA -0.432 54.450 54.840 0.070 0.000 0.839 221 L CB -0.039 42.071 42.059 0.086 0.000 1.221 221 L HN 0.358 nan 8.230 nan 0.000 0.431 222 Q N 5.730 125.592 119.800 0.102 0.000 2.257 222 Q HA 0.380 4.735 4.340 0.025 0.000 0.255 222 Q C -1.047 175.024 176.000 0.118 0.000 0.920 222 Q CA -0.658 55.221 55.803 0.127 0.000 0.927 222 Q CB 1.073 29.903 28.738 0.153 0.000 1.229 222 Q HN 0.640 nan 8.270 nan 0.000 0.433 223 R N 3.140 123.703 120.500 0.105 0.000 2.310 223 R HA 0.439 4.793 4.340 0.025 0.000 0.316 223 R C -0.043 176.302 176.300 0.074 0.000 1.004 223 R CA 0.214 56.364 56.100 0.083 0.000 0.900 223 R CB 1.371 31.712 30.300 0.068 0.000 1.152 223 R HN 1.045 nan 8.270 nan 0.000 0.513 224 G N 1.800 110.643 108.800 0.073 0.000 2.697 224 G HA2 -0.045 3.930 3.960 0.025 0.000 0.240 224 G HA3 -0.045 3.930 3.960 0.025 0.000 0.240 224 G C 0.383 175.325 174.900 0.069 0.000 1.346 224 G CA -0.318 44.816 45.100 0.057 0.000 0.887 224 G HN 1.029 nan 8.290 nan 0.000 0.569 225 G N -1.865 106.958 108.800 0.039 0.000 2.601 225 G HA2 0.155 4.130 3.960 0.025 0.000 0.261 225 G HA3 0.155 4.130 3.960 0.025 0.000 0.261 225 G C -0.017 174.919 174.900 0.060 0.000 1.289 225 G CA 0.486 45.601 45.100 0.025 0.000 0.920 225 G HN 1.746 nan 8.290 nan 0.000 0.571 226 L N -1.089 120.175 121.223 0.069 0.000 2.381 226 L HA 0.742 5.097 4.340 0.025 0.000 0.268 226 L C -0.231 176.856 176.870 0.361 0.000 0.997 226 L CA -1.178 53.793 54.840 0.219 0.000 0.818 226 L CB 2.308 44.404 42.059 0.063 0.000 1.310 226 L HN 0.530 nan 8.230 nan 0.000 0.416 227 V N 0.832 121.084 119.914 0.562 0.000 2.686 227 V HA 0.318 4.453 4.120 0.025 0.000 0.306 227 V C -0.969 175.463 176.094 0.564 0.000 1.065 227 V CA -0.486 62.142 62.300 0.547 0.000 0.894 227 V CB 2.063 34.149 31.823 0.438 0.000 1.004 227 V HN 0.737 nan 8.190 nan 0.000 0.424 228 H N 4.066 123.427 119.070 0.485 0.000 2.685 228 H HA 0.733 5.303 4.556 0.024 0.000 0.307 228 H C -0.373 175.158 175.328 0.338 0.000 1.017 228 H CA -0.544 55.669 56.048 0.276 0.000 1.237 228 H CB 1.280 31.229 29.762 0.312 0.000 1.409 228 H HN 0.800 nan 8.280 nan 0.000 0.488 229 A N 5.961 128.992 122.820 0.351 0.000 2.267 229 A HA 0.396 4.731 4.320 0.025 0.000 0.315 229 A C -1.544 176.167 177.584 0.212 0.000 1.297 229 A CA -0.610 51.582 52.037 0.259 0.000 0.865 229 A CB -0.137 19.043 19.000 0.299 0.000 1.165 229 A HN 0.736 nan 8.150 nan 0.000 0.513 230 Y N -0.116 120.144 120.300 -0.067 0.000 2.524 230 Y HA 0.569 5.134 4.550 0.024 0.000 0.347 230 Y C 0.066 175.860 175.900 -0.176 0.000 1.005 230 Y CA -1.287 56.762 58.100 -0.085 0.000 1.025 230 Y CB 0.909 39.284 38.460 -0.142 0.000 1.275 230 Y HN 0.785 nan 8.280 nan 0.000 0.460 231 N N 1.496 120.170 118.700 -0.043 0.000 2.725 231 N HA -0.259 4.496 4.740 0.025 0.000 0.249 231 N C -1.245 174.025 175.510 -0.400 0.000 1.103 231 N CA 0.579 53.454 53.050 -0.291 0.000 0.707 231 N CB -0.646 37.435 38.487 -0.677 0.000 1.043 231 N HN 0.685 nan 8.380 nan 0.000 0.553 232 N N 0.962 119.482 118.700 -0.301 0.000 2.487 232 N HA 0.356 5.110 4.740 0.025 0.000 0.292 232 N C -0.450 174.790 175.510 -0.450 0.000 1.108 232 N CA -0.284 52.504 53.050 -0.436 0.000 0.956 232 N CB 1.663 39.792 38.487 -0.596 0.000 1.176 232 N HN 0.146 nan 8.380 nan 0.000 0.484 233 L N 2.987 123.989 121.223 -0.368 0.000 2.276 233 L HA 0.349 4.704 4.340 0.025 0.000 0.286 233 L C -1.249 175.594 176.870 -0.045 0.000 1.024 233 L CA -0.720 54.020 54.840 -0.166 0.000 0.826 233 L CB 0.119 42.041 42.059 -0.229 0.000 1.211 233 L HN 0.489 nan 8.230 nan 0.000 0.422 234 Y N 2.711 123.062 120.300 0.085 0.000 2.417 234 Y HA 0.392 4.958 4.550 0.026 0.000 0.336 234 Y C 0.611 176.625 175.900 0.190 0.000 0.961 234 Y CA -0.668 57.501 58.100 0.115 0.000 1.215 234 Y CB 1.518 39.898 38.460 -0.133 0.000 1.120 234 Y HN 0.477 nan 8.280 nan 0.000 0.499 235 T N 0.115 114.893 114.554 0.374 0.000 2.893 235 T HA 0.390 4.754 4.350 0.025 0.000 0.293 235 T C -0.495 174.342 174.700 0.228 0.000 1.027 235 T CA -1.218 61.062 62.100 0.301 0.000 0.988 235 T CB 1.342 70.395 68.868 0.308 0.000 1.043 235 T HN 0.618 nan 8.240 nan 0.000 0.461 236 N N 1.085 119.887 118.700 0.170 0.000 2.681 236 N HA -0.125 4.629 4.740 0.025 0.000 0.259 236 N C -0.880 174.688 175.510 0.098 0.000 1.066 236 N CA 0.354 53.474 53.050 0.117 0.000 0.717 236 N CB -1.044 37.512 38.487 0.116 0.000 0.885 236 N HN 0.777 nan 8.380 nan 0.000 0.547 237 I N 1.030 121.643 120.570 0.072 0.000 2.297 237 I HA 0.080 4.265 4.170 0.025 0.000 0.291 237 I C 1.801 177.915 176.117 -0.006 0.000 1.033 237 I CA -0.300 61.021 61.300 0.034 0.000 1.253 237 I CB 1.166 39.172 38.000 0.010 0.000 1.396 237 I HN 0.193 nan 8.210 nan 0.000 0.476 238 T N 0.569 115.125 114.554 0.003 0.000 3.129 238 T HA 0.173 4.538 4.350 0.025 0.000 0.251 238 T C 1.148 175.834 174.700 -0.022 0.000 1.117 238 T CA 0.530 62.625 62.100 -0.007 0.000 1.034 238 T CB 0.387 69.263 68.868 0.014 0.000 0.968 238 T HN 0.733 nan 8.240 nan 0.000 0.526 239 G N 0.923 109.705 108.800 -0.030 0.000 2.604 239 G HA2 0.493 4.468 3.960 0.025 0.000 0.202 239 G HA3 0.493 4.468 3.960 0.025 0.000 0.202 239 G C 0.073 174.945 174.900 -0.046 0.000 1.212 239 G CA 0.301 45.388 45.100 -0.022 0.000 0.627 239 G HN 0.928 nan 8.290 nan 0.000 0.850 240 S N -1.491 114.177 115.700 -0.053 0.000 2.578 240 S HA 0.660 5.145 4.470 0.025 0.000 0.272 240 S C 0.172 174.709 174.600 -0.105 0.000 1.145 240 S CA 0.196 58.341 58.200 -0.092 0.000 0.835 240 S CB 1.252 64.422 63.200 -0.051 0.000 1.104 240 S HN 0.943 nan 8.310 nan 0.000 0.458 241 G N 0.379 109.084 108.800 -0.158 0.000 2.992 241 G HA2 0.502 4.477 3.960 0.025 0.000 0.201 241 G HA3 0.502 4.477 3.960 0.025 0.000 0.201 241 G C -0.644 174.152 174.900 -0.173 0.000 2.057 241 G CA -0.669 44.319 45.100 -0.187 0.000 0.800 241 G HN 0.640 nan 8.290 nan 0.000 0.700 242 L N 1.855 122.955 121.223 -0.204 0.000 2.369 242 L HA 0.321 4.676 4.340 0.025 0.000 0.279 242 L C -0.171 176.640 176.870 -0.098 0.000 1.108 242 L CA -0.272 54.480 54.840 -0.147 0.000 0.852 242 L CB 0.872 42.844 42.059 -0.144 0.000 1.169 242 L HN 0.256 nan 8.230 nan 0.000 0.452 243 N N 3.087 121.773 118.700 -0.022 0.000 2.621 243 N HA 0.221 4.976 4.740 0.025 0.000 0.237 243 N C -1.184 174.392 175.510 0.109 0.000 0.997 243 N CA -0.372 52.699 53.050 0.034 0.000 0.918 243 N CB 1.116 39.627 38.487 0.041 0.000 1.122 243 N HN 0.226 nan 8.380 nan 0.000 0.510 244 V N 4.804 124.832 119.914 0.191 0.000 2.372 244 V HA 0.396 4.530 4.120 0.025 0.000 0.261 244 V C 0.722 176.953 176.094 0.228 0.000 1.055 244 V CA -0.298 62.148 62.300 0.243 0.000 0.930 244 V CB -0.178 31.869 31.823 0.372 0.000 1.031 244 V HN 0.464 nan 8.190 nan 0.000 0.479 245 R N 2.671 123.270 120.500 0.165 0.000 2.960 245 R HA 0.574 4.929 4.340 0.025 0.000 0.249 245 R C -0.341 176.011 176.300 0.087 0.000 1.192 245 R CA -0.999 55.179 56.100 0.131 0.000 1.035 245 R CB 0.601 30.972 30.300 0.118 0.000 1.234 245 R HN 0.412 nan 8.270 nan 0.000 0.493 246 Q N 1.215 121.040 119.800 0.041 0.000 2.435 246 Q HA -0.268 4.087 4.340 0.025 0.000 0.312 246 Q C -0.991 175.019 176.000 0.017 0.000 1.333 246 Q CA 1.235 57.044 55.803 0.011 0.000 0.883 246 Q CB -2.054 26.697 28.738 0.021 0.000 1.170 246 Q HN 0.919 nan 8.270 nan 0.000 0.443 247 N N -2.834 115.878 118.700 0.019 0.000 2.741 247 N HA -0.217 4.538 4.740 0.025 0.000 0.250 247 N C 0.529 176.066 175.510 0.045 0.000 1.115 247 N CA 0.625 53.687 53.050 0.021 0.000 0.724 247 N CB -0.853 37.631 38.487 -0.005 0.000 1.090 247 N HN 0.680 nan 8.380 nan 0.000 0.558 248 G N -0.343 108.506 108.800 0.081 0.000 2.606 248 G HA2 0.389 4.363 3.960 0.025 0.000 0.252 248 G HA3 0.389 4.363 3.960 0.025 0.000 0.252 248 G C -0.288 174.697 174.900 0.141 0.000 1.206 248 G CA -0.231 44.935 45.100 0.110 0.000 0.861 248 G HN 0.194 nan 8.290 nan 0.000 0.561 249 Q N -0.787 119.125 119.800 0.186 0.000 2.353 249 Q HA 0.596 4.951 4.340 0.025 0.000 0.268 249 Q C -0.563 175.724 176.000 0.479 0.000 1.045 249 Q CA -0.673 55.296 55.803 0.277 0.000 0.811 249 Q CB 2.374 31.225 28.738 0.190 0.000 1.305 249 Q HN 0.712 nan 8.270 nan 0.000 0.447 250 A N 2.210 125.301 122.820 0.452 0.000 2.414 250 A HA 0.697 5.032 4.320 0.025 0.000 0.306 250 A C -1.805 175.813 177.584 0.057 0.000 1.054 250 A CA -0.574 51.660 52.037 0.329 0.000 0.724 250 A CB 1.301 20.467 19.000 0.277 0.000 1.267 250 A HN 0.544 nan 8.150 nan 0.000 0.418 251 L N 3.056 124.049 121.223 -0.384 0.000 2.316 251 L HA 0.660 5.015 4.340 0.025 0.000 0.280 251 L C -1.235 175.607 176.870 -0.047 0.000 1.006 251 L CA -0.220 54.329 54.840 -0.486 0.000 0.836 251 L CB 0.531 41.817 42.059 -1.289 0.000 1.221 251 L HN 0.539 nan 8.230 nan 0.000 0.418 252 I N 5.773 126.374 120.570 0.051 0.000 2.388 252 I HA 0.350 4.535 4.170 0.025 0.000 0.281 252 I C -0.377 175.863 176.117 0.205 0.000 1.046 252 I CA -0.306 61.090 61.300 0.161 0.000 1.187 252 I CB 0.773 38.840 38.000 0.112 0.000 1.351 252 I HN 0.667 nan 8.210 nan 0.000 0.472 253 E N 4.916 125.274 120.200 0.263 0.000 2.248 253 E HA 0.460 4.825 4.350 0.025 0.000 0.267 253 E C -0.601 176.161 176.600 0.269 0.000 0.877 253 E CA -0.923 55.631 56.400 0.258 0.000 0.759 253 E CB 1.293 31.132 29.700 0.232 0.000 1.182 253 E HN 0.413 nan 8.360 nan 0.000 0.418 254 N N 1.569 120.409 118.700 0.233 0.000 2.738 254 N HA -0.163 4.592 4.740 0.025 0.000 0.249 254 N C -1.414 174.200 175.510 0.174 0.000 1.047 254 N CA 0.854 54.021 53.050 0.196 0.000 0.707 254 N CB -1.343 37.250 38.487 0.176 0.000 0.937 254 N HN 0.605 nan 8.380 nan 0.000 0.545 255 N N -0.538 118.279 118.700 0.195 0.000 2.459 255 N HA 0.413 5.168 4.740 0.025 0.000 0.288 255 N C -0.712 174.852 175.510 0.090 0.000 1.186 255 N CA -0.343 52.765 53.050 0.097 0.000 0.917 255 N CB 1.260 39.783 38.487 0.061 0.000 1.219 255 N HN 0.222 nan 8.380 nan 0.000 0.525 256 W N 2.182 123.375 121.300 -0.178 0.000 2.471 256 W HA 0.450 5.126 4.660 0.026 0.000 0.318 256 W C -1.876 174.531 176.519 -0.186 0.000 1.034 256 W CA -0.564 56.692 57.345 -0.150 0.000 1.224 256 W CB 0.349 29.723 29.460 -0.143 0.000 1.335 256 W HN 0.365 nan 8.180 nan 0.000 0.452 257 F N 3.937 123.711 119.950 -0.294 0.000 2.469 257 F HA 0.413 4.956 4.527 0.026 0.000 0.332 257 F C 0.072 175.744 175.800 -0.213 0.000 1.103 257 F CA -0.660 57.275 58.000 -0.109 0.000 0.979 257 F CB 2.028 40.904 39.000 -0.207 0.000 1.137 257 F HN 0.296 nan 8.300 nan 0.000 0.463 258 E N 2.227 122.575 120.200 0.245 0.000 2.388 258 E HA 0.276 4.641 4.350 0.025 0.000 0.289 258 E C -1.416 175.305 176.600 0.201 0.000 0.944 258 E CA -0.853 55.699 56.400 0.253 0.000 0.792 258 E CB 1.101 31.077 29.700 0.460 0.000 1.239 258 E HN 0.586 nan 8.360 nan 0.000 0.412 259 K N 0.731 121.211 120.400 0.134 0.000 3.653 259 K HA -0.177 4.158 4.320 0.025 0.000 0.275 259 K C -1.310 175.310 176.600 0.033 0.000 0.962 259 K CA 0.843 57.175 56.287 0.074 0.000 0.773 259 K CB -1.480 31.082 32.500 0.103 0.000 1.463 259 K HN 0.412 nan 8.250 nan 0.000 0.450 260 A N 1.645 124.436 122.820 -0.049 0.000 2.393 260 A HA 0.734 5.069 4.320 0.025 0.000 0.306 260 A C -0.237 177.171 177.584 -0.294 0.000 1.050 260 A CA -0.803 51.163 52.037 -0.118 0.000 0.724 260 A CB 1.040 19.999 19.000 -0.070 0.000 1.248 260 A HN 0.321 nan 8.150 nan 0.000 0.424 261 I N 2.058 122.465 120.570 -0.272 0.000 2.359 261 I HA 0.228 4.413 4.170 0.025 0.000 0.294 261 I C -0.165 175.688 176.117 -0.439 0.000 0.987 261 I CA -0.692 60.391 61.300 -0.361 0.000 1.225 261 I CB 1.097 38.974 38.000 -0.205 0.000 1.366 261 I HN 0.730 nan 8.210 nan 0.000 0.466 262 N N 5.567 123.856 118.700 -0.685 0.000 2.686 262 N HA -0.154 4.601 4.740 0.025 0.000 0.261 262 N C -1.721 173.499 175.510 -0.484 0.000 1.001 262 N CA 0.279 52.988 53.050 -0.568 0.000 0.764 262 N CB -0.807 37.578 38.487 -0.171 0.000 0.898 262 N HN 0.522 nan 8.380 nan 0.000 0.544 263 P HA -0.128 nan 4.420 nan 0.000 0.218 263 P C 0.309 177.377 177.300 -0.386 0.000 1.148 263 P CA 1.128 63.950 63.100 -0.463 0.000 0.822 263 P CB 0.510 31.843 31.700 -0.612 0.000 0.784 264 V N -0.807 118.910 119.914 -0.329 0.000 2.524 264 V HA 0.486 4.621 4.120 0.025 0.000 0.297 264 V C -0.117 175.721 176.094 -0.426 0.000 1.035 264 V CA -0.278 61.713 62.300 -0.516 0.000 0.867 264 V CB 1.741 33.010 31.823 -0.923 0.000 1.004 264 V HN 0.074 nan 8.190 nan 0.000 0.426 265 T N 2.347 116.712 114.554 -0.314 0.000 2.762 265 T HA 0.631 4.996 4.350 0.025 0.000 0.301 265 T C -1.490 173.318 174.700 0.181 0.000 1.299 265 T CA -0.285 61.807 62.100 -0.013 0.000 1.005 265 T CB 2.147 71.048 68.868 0.054 0.000 1.377 265 T HN 0.644 nan 8.240 nan 0.000 0.504 266 S N 1.002 116.869 115.700 0.279 0.000 2.620 266 S HA 0.625 5.110 4.470 0.025 0.000 0.244 266 S C -0.850 173.895 174.600 0.242 0.000 1.192 266 S CA -0.757 57.627 58.200 0.307 0.000 1.148 266 S CB -0.113 63.345 63.200 0.429 0.000 1.106 266 S HN 0.849 nan 8.310 nan 0.000 0.474 267 R N 2.301 122.823 120.500 0.036 0.000 2.817 267 R HA 0.655 5.010 4.340 0.025 0.000 0.268 267 R C -0.804 175.370 176.300 -0.210 0.000 1.027 267 R CA -0.865 55.163 56.100 -0.120 0.000 0.928 267 R CB 0.360 30.367 30.300 -0.489 0.000 1.228 267 R HN 0.376 nan 8.270 nan 0.000 0.469 268 Y N -2.134 118.264 120.300 0.163 0.000 4.716 268 Y HA -0.235 4.328 4.550 0.022 0.000 0.300 268 Y C 0.387 176.334 175.900 0.078 0.000 0.946 268 Y CA 1.089 59.248 58.100 0.097 0.000 1.632 268 Y CB -1.938 36.559 38.460 0.062 0.000 0.943 268 Y HN 0.778 nan 8.280 nan 0.000 0.420 269 D N -0.633 119.885 120.400 0.197 0.000 2.379 269 D HA 0.336 4.991 4.640 0.025 0.000 0.218 269 D C 2.208 178.532 176.300 0.039 0.000 1.006 269 D CA 1.744 55.796 54.000 0.086 0.000 0.893 269 D CB -0.028 40.780 40.800 0.013 0.000 1.019 269 D HN 0.513 nan 8.370 nan 0.000 0.503 270 G N 1.620 110.470 108.800 0.083 0.000 2.179 270 G HA2 -0.299 3.676 3.960 0.025 0.000 0.260 270 G HA3 -0.299 3.676 3.960 0.025 0.000 0.260 270 G C 0.360 175.150 174.900 -0.184 0.000 0.977 270 G CA 1.109 46.258 45.100 0.081 0.000 0.641 270 G HN 0.556 nan 8.290 nan 0.000 0.533 271 K N -2.430 117.668 120.400 -0.503 0.000 2.680 271 K HA 0.550 4.885 4.320 0.025 0.000 0.295 271 K C -0.029 176.085 176.600 -0.810 0.000 1.052 271 K CA -0.481 55.328 56.287 -0.798 0.000 0.863 271 K CB 0.020 32.312 32.500 -0.347 0.000 1.549 271 K HN 0.187 nan 8.250 nan 0.000 0.391 272 N N 0.169 118.494 118.700 -0.626 0.000 2.714 272 N HA -0.163 4.591 4.740 0.025 0.000 0.253 272 N C -1.184 174.171 175.510 -0.259 0.000 1.024 272 N CA 0.957 53.809 53.050 -0.330 0.000 0.726 272 N CB -1.385 36.995 38.487 -0.179 0.000 0.908 272 N HN 0.430 nan 8.380 nan 0.000 0.542 273 F N 0.574 120.505 119.950 -0.031 0.000 2.563 273 F HA 0.311 4.854 4.527 0.027 0.000 0.363 273 F C 2.000 177.764 175.800 -0.059 0.000 1.123 273 F CA 0.231 58.207 58.000 -0.040 0.000 1.307 273 F CB 0.245 39.191 39.000 -0.089 0.000 1.115 273 F HN 0.108 nan 8.300 nan 0.000 0.592 274 G N 0.575 109.478 108.800 0.171 0.000 2.543 274 G HA2 0.570 4.545 3.960 0.025 0.000 0.290 274 G HA3 0.570 4.545 3.960 0.025 0.000 0.290 274 G C -0.591 174.278 174.900 -0.053 0.000 1.310 274 G CA -0.369 44.786 45.100 0.092 0.000 1.025 274 G HN 0.766 nan 8.290 nan 0.000 0.502 275 T N -2.852 111.680 114.554 -0.037 0.000 2.916 275 T HA 0.695 5.059 4.350 0.025 0.000 0.292 275 T C -1.266 173.458 174.700 0.039 0.000 1.064 275 T CA -0.826 61.139 62.100 -0.226 0.000 1.011 275 T CB 1.920 70.693 68.868 -0.158 0.000 1.152 275 T HN 1.054 nan 8.240 nan 0.000 0.510 276 W N -0.379 120.918 121.300 -0.005 0.000 3.127 276 W HA 0.723 5.397 4.660 0.023 0.000 0.330 276 W C -2.206 174.277 176.519 -0.061 0.000 1.187 276 W CA -1.459 55.868 57.345 -0.031 0.000 1.198 276 W CB 0.856 30.256 29.460 -0.100 0.000 1.408 276 W HN 0.500 nan 8.180 nan 0.000 0.529 277 V N 4.147 124.184 119.914 0.206 0.000 2.334 277 V HA 0.393 4.528 4.120 0.025 0.000 0.281 277 V C -0.144 175.986 176.094 0.060 0.000 1.016 277 V CA -0.835 61.524 62.300 0.099 0.000 0.832 277 V CB 0.851 32.716 31.823 0.070 0.000 0.999 277 V HN 0.576 nan 8.190 nan 0.000 0.439 278 L N 6.553 127.786 121.223 0.018 0.000 2.295 278 L HA 0.726 5.081 4.340 0.025 0.000 0.285 278 L C -0.170 176.731 176.870 0.052 0.000 1.035 278 L CA -0.389 54.420 54.840 -0.051 0.000 0.806 278 L CB 1.343 43.185 42.059 -0.361 0.000 1.214 278 L HN 0.747 nan 8.230 nan 0.000 0.426 279 K N 0.934 121.410 120.400 0.126 0.000 2.569 279 K HA 0.574 4.909 4.320 0.025 0.000 0.259 279 K C 0.183 176.892 176.600 0.181 0.000 0.932 279 K CA -0.396 55.979 56.287 0.147 0.000 0.833 279 K CB 1.606 34.166 32.500 0.099 0.000 1.340 279 K HN 0.537 nan 8.250 nan 0.000 0.429 280 G N 1.473 110.376 108.800 0.172 0.000 2.175 280 G HA2 -0.288 3.686 3.960 0.025 0.000 0.265 280 G HA3 -0.288 3.686 3.960 0.025 0.000 0.265 280 G C -0.383 174.627 174.900 0.184 0.000 0.979 280 G CA 0.399 45.594 45.100 0.159 0.000 0.663 280 G HN 0.703 nan 8.290 nan 0.000 0.533 281 N N 0.644 119.494 118.700 0.249 0.000 2.381 281 N HA 0.115 4.870 4.740 0.025 0.000 0.254 281 N C 1.648 177.203 175.510 0.074 0.000 1.264 281 N CA 0.178 53.380 53.050 0.255 0.000 0.942 281 N CB 0.177 38.968 38.487 0.506 0.000 1.190 281 N HN 0.421 nan 8.380 nan 0.000 0.495 282 N N 0.566 119.184 118.700 -0.136 0.000 2.309 282 N HA -0.104 4.651 4.740 0.025 0.000 0.182 282 N C 0.366 175.618 175.510 -0.430 0.000 1.018 282 N CA 0.939 53.696 53.050 -0.490 0.000 0.876 282 N CB -0.005 37.591 38.487 -1.485 0.000 0.972 282 N HN 0.473 nan 8.380 nan 0.000 0.434 283 I N 1.618 121.955 120.570 -0.388 0.000 2.325 283 I HA 0.078 4.263 4.170 0.025 0.000 0.291 283 I C 0.915 176.829 176.117 -0.339 0.000 1.019 283 I CA -0.259 60.754 61.300 -0.478 0.000 1.302 283 I CB 1.619 39.048 38.000 -0.952 0.000 1.401 283 I HN 0.149 nan 8.210 nan 0.000 0.485 284 T N 1.806 116.236 114.554 -0.208 0.000 2.955 284 T HA 0.227 4.592 4.350 0.025 0.000 0.251 284 T C 0.294 175.039 174.700 0.075 0.000 1.002 284 T CA -0.178 61.950 62.100 0.048 0.000 0.970 284 T CB 0.273 69.174 68.868 0.055 0.000 1.091 284 T HN 0.635 nan 8.240 nan 0.000 0.495 285 K N 0.010 120.313 120.400 -0.162 0.000 2.579 285 K HA 0.505 4.840 4.320 0.025 0.000 0.284 285 K C -3.024 173.270 176.600 -0.510 0.000 0.990 285 K CA -1.958 54.235 56.287 -0.157 0.000 0.880 285 K CB 1.217 33.656 32.500 -0.101 0.000 1.488 285 K HN -0.407 nan 8.250 nan 0.000 0.425 286 P HA -0.221 nan 4.420 nan 0.000 0.220 286 P C 0.995 177.776 177.300 -0.865 0.000 1.144 286 P CA 1.962 64.324 63.100 -1.230 0.000 0.800 286 P CB 0.007 31.383 31.700 -0.540 0.000 0.772 287 A N 0.002 122.555 122.820 -0.445 0.000 1.978 287 A HA -0.214 4.120 4.320 0.025 0.000 0.220 287 A C 1.845 179.280 177.584 -0.248 0.000 1.170 287 A CA 1.847 53.727 52.037 -0.262 0.000 0.636 287 A CB -1.158 17.741 19.000 -0.170 0.000 0.810 287 A HN 0.134 nan 8.150 nan 0.000 0.448 288 D N -0.705 119.514 120.400 -0.302 0.000 2.312 288 D HA -0.070 4.584 4.640 0.025 0.000 0.211 288 D C 1.352 177.658 176.300 0.011 0.000 0.964 288 D CA 0.514 54.422 54.000 -0.154 0.000 0.877 288 D CB -0.335 40.424 40.800 -0.068 0.000 0.924 288 D HN 0.412 nan 8.370 nan 0.000 0.515 289 F N 2.098 122.003 119.950 -0.076 0.000 2.095 289 F HA -0.206 4.333 4.527 0.019 0.000 0.298 289 F C 2.770 178.537 175.800 -0.056 0.000 1.104 289 F CA 0.896 58.871 58.000 -0.042 0.000 1.232 289 F CB -1.509 37.529 39.000 0.064 0.000 0.987 289 F HN -0.004 nan 8.300 nan 0.000 0.475 290 S N -0.847 114.922 115.700 0.115 0.000 2.368 290 S HA -0.198 4.287 4.470 0.025 0.000 0.225 290 S C 1.965 176.524 174.600 -0.068 0.000 1.030 290 S CA 1.779 59.992 58.200 0.023 0.000 0.999 290 S CB -1.319 61.878 63.200 -0.006 0.000 0.844 290 S HN 0.389 nan 8.310 nan 0.000 0.459 291 T N 0.974 115.412 114.554 -0.193 0.000 2.684 291 T HA -0.067 4.298 4.350 0.025 0.000 0.267 291 T C 0.886 175.291 174.700 -0.492 0.000 1.036 291 T CA 1.614 63.455 62.100 -0.432 0.000 1.148 291 T CB -0.510 67.908 68.868 -0.751 0.000 0.863 291 T HN 0.629 nan 8.240 nan 0.000 0.436 292 Y N 1.120 121.411 120.300 -0.016 0.000 2.524 292 Y HA 0.411 4.975 4.550 0.024 0.000 0.266 292 Y C 0.988 176.885 175.900 -0.005 0.000 1.180 292 Y CA -1.019 57.073 58.100 -0.013 0.000 1.244 292 Y CB -0.554 37.840 38.460 -0.111 0.000 1.125 292 Y HN -0.003 nan 8.280 nan 0.000 0.524 293 S N 1.286 117.032 115.700 0.076 0.000 3.572 293 S HA -0.135 4.350 4.470 0.025 0.000 0.394 293 S C -0.417 174.164 174.600 -0.033 0.000 0.923 293 S CA 0.179 58.397 58.200 0.030 0.000 1.291 293 S CB -1.600 61.626 63.200 0.043 0.000 0.914 293 S HN 0.242 nan 8.310 nan 0.000 0.545 294 I N 2.782 123.303 120.570 -0.081 0.000 2.328 294 I HA 0.347 4.532 4.170 0.025 0.000 0.287 294 I C 1.089 176.935 176.117 -0.451 0.000 1.012 294 I CA -0.162 60.937 61.300 -0.335 0.000 1.195 294 I CB 0.769 38.501 38.000 -0.446 0.000 1.350 294 I HN 0.484 nan 8.210 nan 0.000 0.464 295 T N 1.825 116.064 114.554 -0.526 0.000 2.945 295 T HA 0.707 5.071 4.350 0.025 0.000 0.286 295 T C -0.933 173.314 174.700 -0.756 0.000 1.025 295 T CA -0.696 61.149 62.100 -0.426 0.000 1.039 295 T CB 1.781 70.535 68.868 -0.190 0.000 1.068 295 T HN 0.399 nan 8.240 nan 0.000 0.497 296 W N 0.435 121.657 121.300 -0.132 0.000 2.844 296 W HA 0.614 5.279 4.660 0.008 0.000 0.340 296 W C -0.019 176.450 176.519 -0.084 0.000 1.093 296 W CA -0.655 56.616 57.345 -0.124 0.000 1.212 296 W CB 2.321 31.718 29.460 -0.106 0.000 1.422 296 W HN 1.084 nan 8.180 nan 0.000 0.515 297 T N -1.082 113.557 114.554 0.142 0.000 2.883 297 T HA 0.879 5.244 4.350 0.025 0.000 0.296 297 T C -0.407 174.229 174.700 -0.106 0.000 1.117 297 T CA -0.828 61.282 62.100 0.017 0.000 1.006 297 T CB 1.616 70.460 68.868 -0.040 0.000 1.191 297 T HN 0.644 nan 8.240 nan 0.000 0.508 298 A N 0.602 123.305 122.820 -0.195 0.000 2.274 298 A HA 0.820 5.155 4.320 0.025 0.000 0.297 298 A C -0.381 176.817 177.584 -0.642 0.000 1.191 298 A CA -0.439 51.261 52.037 -0.562 0.000 0.889 298 A CB 0.456 19.371 19.000 -0.142 0.000 1.294 298 A HN 1.023 nan 8.150 nan 0.000 0.506 299 D N -3.223 116.684 120.400 -0.821 0.000 2.552 299 D HA 0.439 5.094 4.640 0.025 0.000 0.239 299 D C 1.090 177.373 176.300 -0.028 0.000 1.139 299 D CA 0.370 54.186 54.000 -0.307 0.000 0.914 299 D CB 1.538 42.185 40.800 -0.255 0.000 1.461 299 D HN 0.466 nan 8.370 nan 0.000 0.462 300 T N -1.080 113.511 114.554 0.061 0.000 2.962 300 T HA 0.070 4.434 4.350 0.025 0.000 0.270 300 T C 0.772 175.558 174.700 0.143 0.000 1.088 300 T CA 0.827 62.983 62.100 0.094 0.000 1.127 300 T CB -0.048 68.864 68.868 0.073 0.000 0.883 300 T HN 0.174 nan 8.240 nan 0.000 0.493 301 K N 1.411 121.926 120.400 0.192 0.000 2.185 301 K HA 0.486 4.821 4.320 0.025 0.000 0.240 301 K C -2.946 173.854 176.600 0.333 0.000 0.983 301 K CA -2.778 53.639 56.287 0.216 0.000 0.873 301 K CB 1.211 33.831 32.500 0.200 0.000 1.118 301 K HN -0.069 nan 8.250 nan 0.000 0.441 302 P HA -0.086 nan 4.420 nan 0.000 0.264 302 P C -1.448 176.114 177.300 0.436 0.000 1.183 302 P CA 0.633 63.905 63.100 0.287 0.000 0.763 302 P CB 0.125 32.008 31.700 0.305 0.000 0.807 303 Y N 0.175 120.524 120.300 0.081 0.000 2.705 303 Y HA 0.779 5.343 4.550 0.024 0.000 0.332 303 Y C -1.668 173.989 175.900 -0.405 0.000 1.221 303 Y CA -1.537 56.540 58.100 -0.038 0.000 1.059 303 Y CB 0.698 39.148 38.460 -0.017 0.000 1.298 303 Y HN 0.046 nan 8.280 nan 0.000 0.459 304 V N 2.469 122.150 119.914 -0.387 0.000 2.623 304 V HA 0.442 4.577 4.120 0.025 0.000 0.304 304 V C -1.144 175.009 176.094 0.098 0.000 1.054 304 V CA -0.816 61.250 62.300 -0.389 0.000 0.882 304 V CB 1.620 33.086 31.823 -0.594 0.000 1.002 304 V HN 0.815 nan 8.190 nan 0.000 0.424 305 N N 2.185 120.919 118.700 0.057 0.000 2.404 305 N HA 0.634 5.389 4.740 0.025 0.000 0.297 305 N C 0.300 175.739 175.510 -0.118 0.000 1.163 305 N CA -0.418 52.631 53.050 -0.001 0.000 0.864 305 N CB 2.181 40.555 38.487 -0.188 0.000 1.247 305 N HN 0.790 nan 8.380 nan 0.000 0.510 306 A N 0.561 123.190 122.820 -0.318 0.000 2.840 306 A HA 0.054 4.388 4.320 0.025 0.000 0.269 306 A C 0.510 177.873 177.584 -0.368 0.000 1.439 306 A CA -0.307 51.630 52.037 -0.166 0.000 1.083 306 A CB -0.753 17.945 19.000 -0.503 0.000 1.019 306 A HN 0.633 nan 8.150 nan 0.000 0.607 307 D N -0.704 119.209 120.400 -0.811 0.000 2.310 307 D HA -0.095 4.560 4.640 0.025 0.000 0.212 307 D C 1.229 177.560 176.300 0.051 0.000 0.965 307 D CA 1.464 55.019 54.000 -0.741 0.000 0.879 307 D CB -0.362 39.849 40.800 -0.982 0.000 0.921 307 D HN 0.257 nan 8.370 nan 0.000 0.510 308 S N -1.137 114.586 115.700 0.039 0.000 2.548 308 S HA -0.007 4.478 4.470 0.025 0.000 0.215 308 S C 0.310 175.053 174.600 0.239 0.000 0.976 308 S CA -0.350 57.907 58.200 0.095 0.000 0.908 308 S CB -0.583 62.628 63.200 0.017 0.000 0.781 308 S HN 0.439 nan 8.310 nan 0.000 0.519 309 W N 3.578 124.944 121.300 0.110 0.000 6.486 309 W HA -0.276 4.397 4.660 0.023 0.000 0.411 309 W C -0.705 175.880 176.519 0.111 0.000 1.595 309 W CA 1.118 58.551 57.345 0.147 0.000 1.075 309 W CB -1.827 27.736 29.460 0.173 0.000 2.798 309 W HN 0.327 nan 8.180 nan 0.000 1.534 310 T N -1.236 113.328 114.554 0.016 0.000 2.916 310 T HA 0.593 4.958 4.350 0.025 0.000 0.292 310 T C 0.198 174.900 174.700 0.002 0.000 1.055 310 T CA -0.666 61.435 62.100 0.002 0.000 1.009 310 T CB 1.797 70.672 68.868 0.012 0.000 1.118 310 T HN 0.024 nan 8.240 nan 0.000 0.497 311 S N 1.508 117.199 115.700 -0.015 0.000 2.533 311 S HA 0.323 4.807 4.470 0.025 0.000 0.282 311 S C 1.425 175.941 174.600 -0.140 0.000 1.304 311 S CA -0.233 57.954 58.200 -0.021 0.000 1.063 311 S CB 0.608 63.804 63.200 -0.007 0.000 0.881 311 S HN 0.972 nan 8.310 nan 0.000 0.493 312 T N -0.389 113.966 114.554 -0.332 0.000 3.044 312 T HA 0.522 4.887 4.350 0.025 0.000 0.260 312 T C 0.677 175.200 174.700 -0.295 0.000 1.019 312 T CA 0.105 61.955 62.100 -0.416 0.000 0.921 312 T CB 0.234 68.623 68.868 -0.799 0.000 1.053 312 T HN 0.712 nan 8.240 nan 0.000 0.533 313 G N 0.932 109.622 108.800 -0.184 0.000 2.578 313 G HA2 0.557 4.532 3.960 0.025 0.000 0.302 313 G HA3 0.557 4.532 3.960 0.025 0.000 0.302 313 G C -0.947 173.942 174.900 -0.018 0.000 1.243 313 G CA -0.082 44.960 45.100 -0.097 0.000 0.843 313 G HN 0.546 nan 8.290 nan 0.000 0.486 314 T N -2.657 111.911 114.554 0.023 0.000 2.883 314 T HA 0.804 5.169 4.350 0.025 0.000 0.284 314 T C -1.450 173.354 174.700 0.173 0.000 1.041 314 T CA -0.779 61.364 62.100 0.071 0.000 1.007 314 T CB 2.386 71.270 68.868 0.027 0.000 1.220 314 T HN 0.941 nan 8.240 nan 0.000 0.552 315 F N 1.065 121.016 119.950 0.002 0.000 2.588 315 F HA 0.598 5.140 4.527 0.025 0.000 0.314 315 F C -2.560 173.241 175.800 0.001 0.000 1.134 315 F CA -1.781 56.226 58.000 0.012 0.000 0.961 315 F CB 1.379 40.388 39.000 0.014 0.000 1.239 315 F HN 0.550 nan 8.300 nan 0.000 0.448 316 P HA 0.206 nan 4.420 nan 0.000 0.271 316 P C -0.875 176.398 177.300 -0.044 0.000 1.244 316 P CA -0.305 62.671 63.100 -0.207 0.000 0.793 316 P CB 0.352 31.873 31.700 -0.299 0.000 0.984 317 T N 0.538 115.083 114.554 -0.015 0.000 2.829 317 T HA 0.084 4.449 4.350 0.025 0.000 0.293 317 T C 0.269 174.972 174.700 0.005 0.000 0.970 317 T CA -0.309 61.798 62.100 0.012 0.000 1.168 317 T CB -0.139 68.728 68.868 -0.001 0.000 0.911 317 T HN 0.085 nan 8.240 nan 0.000 0.535 318 V N 4.573 124.472 119.914 -0.026 0.000 2.420 318 V HA 0.059 4.194 4.120 0.025 0.000 0.274 318 V C 1.659 177.598 176.094 -0.258 0.000 1.003 318 V CA 0.266 62.431 62.300 -0.224 0.000 1.092 318 V CB -0.695 30.872 31.823 -0.426 0.000 1.002 318 V HN 1.153 nan 8.190 nan 0.000 0.473 319 A N 6.042 128.769 122.820 -0.155 0.000 1.869 319 A HA -0.148 4.186 4.320 0.025 0.000 0.218 319 A C 1.000 178.583 177.584 -0.001 0.000 1.203 319 A CA 1.867 53.904 52.037 0.001 0.000 0.638 319 A CB -0.652 18.466 19.000 0.196 0.000 0.831 319 A HN 0.908 nan 8.150 nan 0.000 0.450 320 Y N -1.031 119.266 120.300 -0.004 0.000 2.258 320 Y HA 0.442 5.007 4.550 0.024 0.000 0.345 320 Y C 0.408 176.371 175.900 0.104 0.000 1.303 320 Y CA -1.179 56.930 58.100 0.016 0.000 1.537 320 Y CB 0.131 38.560 38.460 -0.052 0.000 1.383 320 Y HN 0.263 nan 8.280 nan 0.000 0.606 321 N N 1.011 119.895 118.700 0.308 0.000 2.444 321 N HA 0.265 5.019 4.740 0.025 0.000 0.262 321 N C -1.907 173.796 175.510 0.322 0.000 0.974 321 N CA -0.414 52.762 53.050 0.211 0.000 0.933 321 N CB 0.775 39.323 38.487 0.101 0.000 1.137 321 N HN 0.717 nan 8.380 nan 0.000 0.498 322 Y N 0.100 120.411 120.300 0.020 0.000 2.615 322 Y HA 0.558 5.123 4.550 0.024 0.000 0.341 322 Y C -1.106 174.750 175.900 -0.073 0.000 1.089 322 Y CA -1.366 56.727 58.100 -0.011 0.000 1.049 322 Y CB 1.199 39.601 38.460 -0.097 0.000 1.296 322 Y HN 0.176 nan 8.280 nan 0.000 0.470 323 S N 3.816 119.441 115.700 -0.125 0.000 2.524 323 S HA 0.483 4.967 4.470 0.025 0.000 0.227 323 S C -2.851 171.738 174.600 -0.017 0.000 1.304 323 S CA -1.211 56.880 58.200 -0.182 0.000 1.185 323 S CB 0.126 63.288 63.200 -0.063 0.000 1.104 323 S HN 0.590 nan 8.310 nan 0.000 0.475 324 P HA 0.225 nan 4.420 nan 0.000 0.271 324 P C -0.052 177.309 177.300 0.102 0.000 1.218 324 P CA -0.312 62.860 63.100 0.120 0.000 0.780 324 P CB 0.876 32.637 31.700 0.103 0.000 0.901 325 V N 1.858 121.864 119.914 0.153 0.000 3.262 325 V HA 0.232 4.367 4.120 0.025 0.000 0.313 325 V C 1.010 177.158 176.094 0.090 0.000 1.070 325 V CA -0.197 62.166 62.300 0.105 0.000 1.049 325 V CB 1.600 33.495 31.823 0.119 0.000 1.157 325 V HN 0.893 nan 8.190 nan 0.000 0.454 326 S N 1.824 117.569 115.700 0.076 0.000 2.617 326 S HA 0.434 4.918 4.470 0.025 0.000 0.269 326 S C 1.126 175.795 174.600 0.115 0.000 1.292 326 S CA 0.084 58.340 58.200 0.093 0.000 1.010 326 S CB 1.381 64.634 63.200 0.087 0.000 0.944 326 S HN 1.138 nan 8.310 nan 0.000 0.536 327 A N 1.241 124.159 122.820 0.163 0.000 1.940 327 A HA -0.127 4.208 4.320 0.025 0.000 0.219 327 A C 2.302 180.086 177.584 0.335 0.000 1.176 327 A CA 1.464 53.652 52.037 0.252 0.000 0.631 327 A CB -0.993 18.163 19.000 0.260 0.000 0.814 327 A HN 0.818 nan 8.150 nan 0.000 0.446 328 Q N -0.761 119.209 119.800 0.285 0.000 2.084 328 Q HA -0.181 4.174 4.340 0.025 0.000 0.202 328 Q C 2.358 178.347 176.000 -0.018 0.000 0.978 328 Q CA 1.603 57.513 55.803 0.178 0.000 0.844 328 Q CB -0.945 27.898 28.738 0.174 0.000 0.898 328 Q HN 0.730 nan 8.270 nan 0.000 0.426 329 c N 0.074 118.683 118.600 0.015 0.000 2.425 329 c HA -0.087 4.498 4.570 0.025 0.000 0.277 329 c C 2.826 176.872 174.090 -0.074 0.000 1.280 329 c CA 1.143 57.456 56.329 -0.027 0.000 1.744 329 c CB -1.105 41.407 42.510 0.003 0.000 1.989 329 c HN 0.489 nan 8.230 nan 0.000 0.491 330 V N 0.885 120.763 119.914 -0.061 0.000 2.358 330 V HA -0.100 4.034 4.120 0.025 0.000 0.246 330 V C 2.511 178.459 176.094 -0.244 0.000 1.047 330 V CA 2.702 64.933 62.300 -0.114 0.000 1.035 330 V CB -1.025 30.744 31.823 -0.090 0.000 0.658 330 V HN 0.521 nan 8.190 nan 0.000 0.452 331 K N 1.058 121.244 120.400 -0.357 0.000 2.063 331 K HA -0.187 4.148 4.320 0.025 0.000 0.208 331 K C 1.746 178.042 176.600 -0.508 0.000 1.048 331 K CA 2.410 58.274 56.287 -0.705 0.000 0.928 331 K CB -0.784 30.818 32.500 -1.497 0.000 0.713 331 K HN 0.630 nan 8.250 nan 0.000 0.442 332 D N -0.035 120.158 120.400 -0.344 0.000 2.091 332 D HA -0.082 4.573 4.640 0.025 0.000 0.199 332 D C 1.619 177.826 176.300 -0.155 0.000 0.980 332 D CA 1.070 54.936 54.000 -0.223 0.000 0.831 332 D CB 0.093 40.810 40.800 -0.137 0.000 0.987 332 D HN 0.149 nan 8.370 nan 0.000 0.460 333 K N 0.152 120.489 120.400 -0.106 0.000 2.276 333 K HA 0.086 4.421 4.320 0.025 0.000 0.198 333 K C 2.062 178.699 176.600 0.062 0.000 1.052 333 K CA -0.203 56.091 56.287 0.012 0.000 0.984 333 K CB -0.469 32.066 32.500 0.059 0.000 0.836 333 K HN 0.028 nan 8.250 nan 0.000 0.490 334 L N 2.654 123.838 121.223 -0.066 0.000 2.034 334 L HA -0.176 4.179 4.340 0.025 0.000 0.217 334 L C -1.162 175.669 176.870 -0.065 0.000 1.077 334 L CA 2.106 56.915 54.840 -0.051 0.000 0.769 334 L CB -1.398 40.545 42.059 -0.193 0.000 0.890 334 L HN 0.063 nan 8.230 nan 0.000 0.435 335 P HA -0.092 nan 4.420 nan 0.000 0.222 335 P C 1.151 178.383 177.300 -0.114 0.000 1.142 335 P CA 1.618 64.539 63.100 -0.298 0.000 0.788 335 P CB -0.290 31.169 31.700 -0.401 0.000 0.767 336 G N -3.444 105.342 108.800 -0.023 0.000 3.088 336 G HA2 -0.060 3.914 3.960 0.025 0.000 0.217 336 G HA3 -0.060 3.914 3.960 0.025 0.000 0.217 336 G C 0.568 175.322 174.900 -0.244 0.000 1.159 336 G CA 0.163 45.190 45.100 -0.121 0.000 0.760 336 G HN 0.235 nan 8.290 nan 0.000 0.550 337 Y N 0.081 120.407 120.300 0.042 0.000 2.526 337 Y HA 0.515 5.079 4.550 0.024 0.000 0.265 337 Y C 1.608 177.651 175.900 0.239 0.000 1.092 337 Y CA -0.499 57.685 58.100 0.140 0.000 1.277 337 Y CB 0.499 39.089 38.460 0.217 0.000 1.228 337 Y HN 0.166 nan 8.280 nan 0.000 0.507 338 A N 0.733 123.741 122.820 0.314 0.000 2.331 338 A HA 0.656 4.991 4.320 0.025 0.000 0.283 338 A C 0.803 178.490 177.584 0.171 0.000 1.142 338 A CA 0.520 52.686 52.037 0.215 0.000 0.812 338 A CB -0.311 18.763 19.000 0.124 0.000 1.074 338 A HN 0.607 nan 8.150 nan 0.000 0.497 339 G N -0.499 108.418 108.800 0.195 0.000 2.409 339 G HA2 0.341 4.316 3.960 0.025 0.000 0.421 339 G HA3 0.341 4.316 3.960 0.025 0.000 0.421 339 G C -0.145 174.872 174.900 0.195 0.000 1.259 339 G CA -0.069 45.159 45.100 0.214 0.000 1.011 339 G HN 2.239 nan 8.290 nan 0.000 0.497 340 V N -1.619 118.375 119.914 0.133 0.000 2.785 340 V HA 0.791 4.925 4.120 0.025 0.000 0.300 340 V C 1.716 177.829 176.094 0.031 0.000 1.062 340 V CA 0.807 63.151 62.300 0.074 0.000 1.029 340 V CB 0.825 32.684 31.823 0.060 0.000 1.024 340 V HN 3.048 nan 8.190 nan 0.000 0.477 341 G N 2.337 111.129 108.800 -0.013 0.000 2.153 341 G HA2 -0.220 3.755 3.960 0.025 0.000 0.252 341 G HA3 -0.220 3.755 3.960 0.025 0.000 0.252 341 G C 0.416 175.274 174.900 -0.071 0.000 0.994 341 G CA 0.457 45.531 45.100 -0.042 0.000 0.698 341 G HN 0.808 nan 8.290 nan 0.000 0.521 342 K N 0.535 120.883 120.400 -0.086 0.000 2.397 342 K HA 0.163 4.498 4.320 0.025 0.000 0.202 342 K C 1.119 177.598 176.600 -0.201 0.000 1.022 342 K CA -0.226 55.983 56.287 -0.129 0.000 1.141 342 K CB -0.059 32.404 32.500 -0.061 0.000 0.857 342 K HN 0.415 nan 8.250 nan 0.000 0.514 343 N N 1.498 120.080 118.700 -0.197 0.000 2.721 343 N HA -0.209 4.546 4.740 0.025 0.000 0.249 343 N C -0.112 175.199 175.510 -0.331 0.000 1.072 343 N CA 0.923 53.847 53.050 -0.211 0.000 0.710 343 N CB -1.579 36.821 38.487 -0.146 0.000 0.993 343 N HN 0.401 nan 8.380 nan 0.000 0.547 344 L N -4.173 116.681 121.223 -0.615 0.000 4.001 344 L HA -0.289 4.066 4.340 0.025 0.000 0.413 344 L C 0.730 177.164 176.870 -0.727 0.000 1.185 344 L CA 0.881 55.055 54.840 -1.111 0.000 0.963 344 L CB -2.356 39.375 42.059 -0.547 0.000 1.976 344 L HN 0.462 nan 8.230 nan 0.000 0.939 345 A N 0.536 123.105 122.820 -0.418 0.000 2.462 345 A HA 0.517 4.852 4.320 0.025 0.000 0.243 345 A C 0.960 178.559 177.584 0.025 0.000 1.076 345 A CA 0.823 52.807 52.037 -0.088 0.000 0.773 345 A CB 0.252 19.215 19.000 -0.062 0.000 1.010 345 A HN 0.412 nan 8.150 nan 0.000 0.493 346 T N 0.356 114.928 114.554 0.029 0.000 2.888 346 T HA 0.534 4.899 4.350 0.025 0.000 0.284 346 T C -0.424 174.228 174.700 -0.080 0.000 1.017 346 T CA -0.744 61.276 62.100 -0.134 0.000 1.022 346 T CB 1.170 69.982 68.868 -0.094 0.000 1.013 346 T HN 0.630 nan 8.240 nan 0.000 0.465 347 L N 3.219 124.282 121.223 -0.267 0.000 2.278 347 L HA 0.504 4.859 4.340 0.025 0.000 0.287 347 L C -0.040 176.735 176.870 -0.159 0.000 1.072 347 L CA 0.451 54.941 54.840 -0.582 0.000 0.819 347 L CB 0.116 41.852 42.059 -0.538 0.000 1.176 347 L HN 0.975 nan 8.230 nan 0.000 0.435 348 T N 2.243 116.728 114.554 -0.115 0.000 2.949 348 T HA 0.289 4.653 4.350 0.025 0.000 0.287 348 T C 1.288 175.986 174.700 -0.003 0.000 1.034 348 T CA -0.281 61.815 62.100 -0.007 0.000 1.018 348 T CB 1.580 70.458 68.868 0.017 0.000 1.135 348 T HN 0.567 nan 8.240 nan 0.000 0.532 349 S N 1.320 117.033 115.700 0.021 0.000 2.383 349 S HA -0.160 4.325 4.470 0.025 0.000 0.229 349 S C 2.414 177.024 174.600 0.017 0.000 1.030 349 S CA 1.799 60.011 58.200 0.020 0.000 1.002 349 S CB -0.770 62.443 63.200 0.021 0.000 0.829 349 S HN 0.982 nan 8.310 nan 0.000 0.467 350 T N 0.331 114.897 114.554 0.019 0.000 2.977 350 T HA 0.090 4.455 4.350 0.025 0.000 0.271 350 T C 1.501 176.219 174.700 0.030 0.000 1.105 350 T CA 0.966 63.080 62.100 0.023 0.000 1.116 350 T CB -0.342 68.542 68.868 0.026 0.000 0.878 350 T HN 0.384 nan 8.240 nan 0.000 0.509 351 A N -0.306 122.531 122.820 0.028 0.000 2.275 351 A HA 0.453 4.788 4.320 0.025 0.000 0.212 351 A C 1.328 178.932 177.584 0.032 0.000 1.201 351 A CA -0.432 51.634 52.037 0.049 0.000 0.843 351 A CB -0.590 18.452 19.000 0.069 0.000 0.873 351 A HN 0.635 nan 8.150 nan 0.000 0.492 352 c N 0.000 118.610 118.600 0.016 0.000 2.653 352 c HA 0.000 4.585 4.570 0.025 0.000 0.325 352 c CA 0.000 56.336 56.329 0.012 0.000 1.963 352 c CB 0.000 42.517 42.510 0.011 0.000 2.134 352 c HN 0.000 nan 8.230 nan 0.000 0.568