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 1o8d_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 AcK 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.056 52.037 0.033 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 T N -1.766 112.784 114.554 -0.007 0.000 3.129 2 T HA 0.318 4.681 4.350 0.023 0.000 0.267 2 T C -0.014 174.611 174.700 -0.126 0.000 1.018 2 T CA 0.568 62.643 62.100 -0.041 0.000 0.903 2 T CB -0.305 68.554 68.868 -0.014 0.000 1.067 2 T HN 0.625 nan 8.240 nan 0.000 0.549 3 D N 2.565 122.891 120.400 -0.123 0.000 2.325 3 D HA 0.243 4.897 4.640 0.023 0.000 0.251 3 D C 1.322 177.396 176.300 -0.377 0.000 1.196 3 D CA 0.162 54.060 54.000 -0.170 0.000 0.866 3 D CB 1.254 42.019 40.800 -0.058 0.000 1.101 3 D HN 0.295 nan 8.370 nan 0.000 0.476 4 T N 0.533 114.758 114.554 -0.549 0.000 3.054 4 T HA 0.313 4.677 4.350 0.023 0.000 0.255 4 T C 1.485 176.020 174.700 -0.276 0.000 1.035 4 T CA 0.205 61.730 62.100 -0.958 0.000 0.941 4 T CB 0.180 68.183 68.868 -1.442 0.000 1.026 4 T HN 0.605 nan 8.240 nan 0.000 0.533 5 G N 0.002 108.701 108.800 -0.169 0.000 2.143 5 G HA2 0.155 4.129 3.960 0.023 0.000 0.248 5 G HA3 0.155 4.129 3.960 0.023 0.000 0.248 5 G C 0.402 175.122 174.900 -0.301 0.000 0.991 5 G CA -0.179 44.884 45.100 -0.061 0.000 0.689 5 G HN 1.306 nan 8.290 nan 0.000 0.522 6 G N -2.508 105.877 108.800 -0.693 0.000 2.706 6 G HA2 0.563 4.536 3.960 0.023 0.000 0.307 6 G HA3 0.563 4.536 3.960 0.023 0.000 0.307 6 G C 0.304 174.471 174.900 -1.222 0.000 1.307 6 G CA 0.186 44.572 45.100 -1.190 0.000 0.790 6 G HN 0.114 nan 8.290 nan 0.000 0.503 7 Y N 0.573 120.539 120.300 -0.557 0.000 2.207 7 Y HA 0.178 4.741 4.550 0.022 0.000 0.287 7 Y C 2.350 178.175 175.900 -0.124 0.000 1.156 7 Y CA 1.256 59.262 58.100 -0.156 0.000 1.182 7 Y CB -0.357 38.140 38.460 0.061 0.000 0.979 7 Y HN 0.520 nan 8.280 nan 0.000 0.521 8 A N 0.462 123.268 122.820 -0.023 0.000 2.401 8 A HA 0.614 4.948 4.320 0.023 0.000 0.259 8 A C 0.024 177.527 177.584 -0.135 0.000 1.103 8 A CA 0.100 52.114 52.037 -0.039 0.000 0.789 8 A CB -0.180 18.804 19.000 -0.025 0.000 1.035 8 A HN 0.293 nan 8.150 nan 0.000 0.491 9 A N 2.532 125.313 122.820 -0.065 0.000 2.409 9 A HA 0.681 5.015 4.320 0.023 0.000 0.300 9 A C -0.157 177.405 177.584 -0.037 0.000 1.273 9 A CA -0.013 51.975 52.037 -0.082 0.000 0.774 9 A CB 0.728 19.712 19.000 -0.026 0.000 1.144 9 A HN 1.299 nan 8.150 nan 0.000 0.472 10 T N 0.365 114.888 114.554 -0.052 0.000 2.889 10 T HA 0.572 4.936 4.350 0.023 0.000 0.315 10 T C 0.227 174.970 174.700 0.072 0.000 1.291 10 T CA 0.511 62.632 62.100 0.035 0.000 1.028 10 T CB 1.524 70.446 68.868 0.089 0.000 1.235 10 T HN 1.250 nan 8.240 nan 0.000 0.491 11 A N 1.832 124.713 122.820 0.102 0.000 2.390 11 A HA 0.688 5.022 4.320 0.023 0.000 0.232 11 A C 1.557 179.237 177.584 0.160 0.000 1.233 11 A CA 1.066 53.182 52.037 0.133 0.000 0.907 11 A CB -0.962 18.096 19.000 0.096 0.000 0.967 11 A HN 1.989 nan 8.150 nan 0.000 0.512 12 G N -0.083 108.814 108.800 0.160 0.000 2.591 12 G HA2 -0.198 3.776 3.960 0.023 0.000 0.298 12 G HA3 -0.198 3.776 3.960 0.023 0.000 0.298 12 G C 1.240 176.220 174.900 0.133 0.000 1.195 12 G CA 0.329 45.521 45.100 0.153 0.000 0.989 12 G HN 1.333 nan 8.290 nan 0.000 0.551 13 G N 0.086 108.959 108.800 0.121 0.000 2.939 13 G HA2 0.171 4.145 3.960 0.023 0.000 0.210 13 G HA3 0.171 4.145 3.960 0.023 0.000 0.210 13 G C 0.766 175.731 174.900 0.107 0.000 1.160 13 G CA 0.730 45.901 45.100 0.119 0.000 0.770 13 G HN 0.582 nan 8.290 nan 0.000 0.543 14 N N 1.490 120.251 118.700 0.102 0.000 3.103 14 N HA 0.184 4.938 4.740 0.023 0.000 0.305 14 N C 0.004 175.564 175.510 0.084 0.000 1.232 14 N CA 0.188 53.291 53.050 0.089 0.000 1.190 14 N CB 0.680 39.221 38.487 0.090 0.000 1.461 14 N HN 0.248 nan 8.380 nan 0.000 0.538 15 V N -2.292 117.672 119.914 0.084 0.000 3.145 15 V HA 0.510 4.643 4.120 0.023 0.000 0.311 15 V C 0.721 176.856 176.094 0.068 0.000 1.238 15 V CA -0.890 61.454 62.300 0.074 0.000 1.066 15 V CB 1.123 32.994 31.823 0.080 0.000 1.144 15 V HN -0.012 nan 8.190 nan 0.000 0.465 16 T N 1.431 116.020 114.554 0.059 0.000 2.888 16 T HA 0.492 4.856 4.350 0.023 0.000 0.301 16 T C 1.101 175.836 174.700 0.059 0.000 1.001 16 T CA 1.544 63.674 62.100 0.051 0.000 1.147 16 T CB 0.185 69.078 68.868 0.041 0.000 0.931 16 T HN 2.146 nan 8.240 nan 0.000 0.541 17 G N 2.472 111.302 108.800 0.051 0.000 2.176 17 G HA2 -0.121 3.853 3.960 0.023 0.000 0.253 17 G HA3 -0.121 3.853 3.960 0.023 0.000 0.253 17 G C 0.342 175.287 174.900 0.076 0.000 0.979 17 G CA -0.044 45.087 45.100 0.052 0.000 0.641 17 G HN 1.179 nan 8.290 nan 0.000 0.530 18 A N -0.337 122.536 122.820 0.088 0.000 2.531 18 A HA 0.533 4.866 4.320 0.023 0.000 0.236 18 A C 0.581 178.220 177.584 0.093 0.000 1.062 18 A CA 0.888 52.995 52.037 0.117 0.000 0.760 18 A CB 0.651 19.711 19.000 0.100 0.000 0.995 18 A HN 1.232 nan 8.150 nan 0.000 0.501 19 V N 3.104 123.102 119.914 0.140 0.000 2.370 19 V HA 0.294 4.428 4.120 0.023 0.000 0.283 19 V C 0.441 176.593 176.094 0.097 0.000 1.023 19 V CA -0.374 61.976 62.300 0.083 0.000 0.857 19 V CB 1.396 33.250 31.823 0.051 0.000 0.985 19 V HN 0.886 nan 8.190 nan 0.000 0.443 20 S N 5.439 121.171 115.700 0.054 0.000 2.513 20 S HA 0.552 5.035 4.470 0.023 0.000 0.276 20 S C -0.185 174.442 174.600 0.044 0.000 1.254 20 S CA -0.626 57.603 58.200 0.048 0.000 1.053 20 S CB 0.485 63.703 63.200 0.030 0.000 0.958 20 S HN 0.566 nan 8.310 nan 0.000 0.491 21 K N 2.061 122.489 120.400 0.046 0.000 2.464 21 K HA 0.447 4.780 4.320 0.023 0.000 0.253 21 K C -0.879 175.740 176.600 0.032 0.000 0.933 21 K CA -0.624 55.688 56.287 0.041 0.000 0.801 21 K CB 2.038 34.571 32.500 0.054 0.000 1.271 21 K HN 0.434 nan 8.250 nan 0.000 0.430 22 T N 1.125 115.692 114.554 0.022 0.000 2.795 22 T HA 0.572 4.935 4.350 0.023 0.000 0.282 22 T C -0.569 174.143 174.700 0.020 0.000 0.980 22 T CA -0.568 61.541 62.100 0.015 0.000 1.012 22 T CB 1.234 70.100 68.868 -0.003 0.000 0.936 22 T HN 0.556 nan 8.240 nan 0.000 0.457 23 A N 2.170 125.014 122.820 0.041 0.000 2.304 23 A HA 0.585 4.919 4.320 0.023 0.000 0.314 23 A C 1.168 178.761 177.584 0.015 0.000 1.187 23 A CA -0.690 51.388 52.037 0.068 0.000 0.810 23 A CB 0.644 19.738 19.000 0.157 0.000 1.183 23 A HN 0.877 nan 8.150 nan 0.000 0.487 24 T N -1.116 113.426 114.554 -0.019 0.000 3.060 24 T HA 0.328 4.691 4.350 0.023 0.000 0.249 24 T C 0.688 175.353 174.700 -0.057 0.000 1.079 24 T CA 0.802 62.843 62.100 -0.098 0.000 1.013 24 T CB -0.460 68.368 68.868 -0.066 0.000 0.975 24 T HN 1.448 nan 8.240 nan 0.000 0.518 25 S N -0.650 115.095 115.700 0.075 0.000 2.656 25 S HA 0.511 4.995 4.470 0.023 0.000 0.273 25 S C 0.776 175.453 174.600 0.129 0.000 1.168 25 S CA -0.757 57.530 58.200 0.144 0.000 0.817 25 S CB 1.228 64.448 63.200 0.032 0.000 1.146 25 S HN 0.067 nan 8.310 nan 0.000 0.475 26 M N 0.410 119.956 119.600 -0.090 0.000 2.117 26 M HA -0.118 4.375 4.480 0.023 0.000 0.262 26 M C 2.133 178.224 176.300 -0.348 0.000 1.065 26 M CA 2.146 57.090 55.300 -0.594 0.000 1.114 26 M CB -0.492 31.485 32.600 -1.040 0.000 1.361 26 M HN 0.912 nan 8.290 nan 0.000 0.408 27 Q N 0.943 120.619 119.800 -0.205 0.000 2.135 27 Q HA -0.207 4.147 4.340 0.023 0.000 0.204 27 Q C 1.322 177.265 176.000 -0.095 0.000 0.981 27 Q CA 2.274 57.994 55.803 -0.138 0.000 0.856 27 Q CB -0.416 28.269 28.738 -0.089 0.000 0.902 27 Q HN 0.534 nan 8.270 nan 0.000 0.425 28 D N -0.406 119.961 120.400 -0.056 0.000 2.123 28 D HA -0.149 4.505 4.640 0.023 0.000 0.196 28 D C 1.832 178.110 176.300 -0.037 0.000 0.992 28 D CA 1.288 55.272 54.000 -0.026 0.000 0.833 28 D CB -0.215 40.589 40.800 0.007 0.000 0.954 28 D HN 0.371 nan 8.370 nan 0.000 0.455 29 I N 0.341 120.879 120.570 -0.053 0.000 2.208 29 I HA -0.248 3.935 4.170 0.023 0.000 0.245 29 I C 2.388 178.439 176.117 -0.111 0.000 1.097 29 I CA 0.660 61.914 61.300 -0.076 0.000 1.363 29 I CB -0.297 37.634 38.000 -0.115 0.000 1.051 29 I HN -0.085 nan 8.210 nan 0.000 0.413 30 V N 1.249 121.083 119.914 -0.133 0.000 2.295 30 V HA -0.298 3.836 4.120 0.023 0.000 0.246 30 V C 1.988 178.036 176.094 -0.077 0.000 1.049 30 V CA 2.465 64.695 62.300 -0.116 0.000 1.024 30 V CB -1.022 30.727 31.823 -0.124 0.000 0.648 30 V HN 0.480 nan 8.190 nan 0.000 0.447 31 N N -0.022 118.642 118.700 -0.059 0.000 2.120 31 N HA -0.119 4.635 4.740 0.023 0.000 0.188 31 N C 1.834 177.330 175.510 -0.022 0.000 1.024 31 N CA 1.363 54.394 53.050 -0.032 0.000 0.852 31 N CB -0.228 38.246 38.487 -0.022 0.000 1.003 31 N HN 0.407 nan 8.380 nan 0.000 0.424 32 I N 1.014 121.567 120.570 -0.029 0.000 2.226 32 I HA -0.238 3.945 4.170 0.023 0.000 0.245 32 I C 1.956 178.038 176.117 -0.057 0.000 1.100 32 I CA 1.081 62.371 61.300 -0.017 0.000 1.374 32 I CB -0.161 37.830 38.000 -0.014 0.000 1.057 32 I HN 0.156 nan 8.210 nan 0.000 0.413 33 I N 0.051 120.551 120.570 -0.117 0.000 2.315 33 I HA -0.296 3.887 4.170 0.023 0.000 0.248 33 I C 2.282 178.347 176.117 -0.087 0.000 1.117 33 I CA 1.344 62.521 61.300 -0.205 0.000 1.404 33 I CB -0.493 37.358 38.000 -0.248 0.000 1.071 33 I HN 0.329 nan 8.210 nan 0.000 0.419 34 D N 1.161 121.537 120.400 -0.039 0.000 2.144 34 D HA -0.151 4.503 4.640 0.023 0.000 0.199 34 D C 2.156 178.471 176.300 0.024 0.000 0.984 34 D CA 1.419 55.422 54.000 0.005 0.000 0.834 34 D CB 0.354 41.154 40.800 0.000 0.000 0.955 34 D HN 0.347 nan 8.370 nan 0.000 0.465 35 A N 0.709 123.545 122.820 0.027 0.000 2.016 35 A HA 0.130 4.464 4.320 0.023 0.000 0.217 35 A C 2.148 179.775 177.584 0.072 0.000 1.162 35 A CA 1.223 53.301 52.037 0.070 0.000 0.662 35 A CB -0.289 18.769 19.000 0.096 0.000 0.812 35 A HN 0.246 nan 8.150 nan 0.000 0.450 36 A N -0.435 122.356 122.820 -0.048 0.000 2.239 36 A HA 0.032 4.366 4.320 0.023 0.000 0.209 36 A C 1.856 179.299 177.584 -0.235 0.000 1.171 36 A CA 0.599 52.379 52.037 -0.429 0.000 0.768 36 A CB -0.388 18.374 19.000 -0.397 0.000 0.790 36 A HN 0.531 nan 8.150 nan 0.000 0.478 37 R N -1.013 119.479 120.500 -0.013 0.000 2.334 37 R HA 0.310 4.663 4.340 0.023 0.000 0.212 37 R C -0.497 175.811 176.300 0.013 0.000 0.897 37 R CA -0.073 56.032 56.100 0.008 0.000 1.056 37 R CB 0.169 30.503 30.300 0.056 0.000 1.046 37 R HN 0.377 nan 8.270 nan 0.000 0.513 38 L N 2.442 123.700 121.223 0.058 0.000 2.289 38 L HA 0.207 4.561 4.340 0.023 0.000 0.285 38 L C 0.033 176.986 176.870 0.140 0.000 1.049 38 L CA -0.967 53.927 54.840 0.089 0.000 0.804 38 L CB 1.015 43.132 42.059 0.095 0.000 1.195 38 L HN 0.064 nan 8.230 nan 0.000 0.428 39 D N 2.326 122.784 120.400 0.097 0.000 2.447 39 D HA 0.183 4.836 4.640 0.023 0.000 0.265 39 D C 1.061 177.412 176.300 0.086 0.000 1.250 39 D CA -0.206 53.855 54.000 0.101 0.000 1.046 39 D CB 0.772 41.609 40.800 0.062 0.000 1.095 39 D HN 0.470 nan 8.370 nan 0.000 0.555 40 A N -0.299 122.559 122.820 0.063 0.000 2.024 40 A HA -0.203 4.131 4.320 0.023 0.000 0.220 40 A C 1.475 179.079 177.584 0.034 0.000 1.164 40 A CA 1.218 53.280 52.037 0.040 0.000 0.643 40 A CB -0.720 18.294 19.000 0.024 0.000 0.806 40 A HN 0.546 nan 8.150 nan 0.000 0.451 41 N N -0.841 117.879 118.700 0.034 0.000 2.314 41 N HA 0.198 4.952 4.740 0.023 0.000 0.200 41 N C 1.074 176.602 175.510 0.030 0.000 1.135 41 N CA 0.907 53.973 53.050 0.027 0.000 0.835 41 N CB 0.397 38.897 38.487 0.022 0.000 0.989 41 N HN 0.613 nan 8.380 nan 0.000 0.478 42 G N 0.720 109.544 108.800 0.040 0.000 2.162 42 G HA2 -0.317 3.657 3.960 0.023 0.000 0.260 42 G HA3 -0.317 3.657 3.960 0.023 0.000 0.260 42 G C 0.057 174.978 174.900 0.036 0.000 0.976 42 G CA 0.203 45.328 45.100 0.041 0.000 0.655 42 G HN 0.338 nan 8.290 nan 0.000 0.533 43 K N 0.576 120.995 120.400 0.033 0.000 2.143 43 K HA 0.454 4.787 4.320 0.023 0.000 0.272 43 K C 0.638 177.253 176.600 0.026 0.000 1.001 43 K CA -0.662 55.640 56.287 0.025 0.000 0.915 43 K CB 1.153 33.664 32.500 0.020 0.000 1.047 43 K HN 0.120 nan 8.250 nan 0.000 0.458 44 K N 1.243 121.654 120.400 0.019 0.000 2.355 44 K HA 0.149 4.483 4.320 0.023 0.000 0.270 44 K C -0.510 176.089 176.600 -0.001 0.000 1.003 44 K CA -0.193 56.101 56.287 0.012 0.000 0.957 44 K CB 0.826 33.332 32.500 0.010 0.000 0.939 44 K HN 0.203 nan 8.250 nan 0.000 0.482 45 V N 3.249 123.152 119.914 -0.019 0.000 2.487 45 V HA 0.104 4.238 4.120 0.023 0.000 0.298 45 V C -0.300 175.748 176.094 -0.076 0.000 1.028 45 V CA -1.020 61.255 62.300 -0.041 0.000 0.860 45 V CB 1.525 33.322 31.823 -0.043 0.000 0.991 45 V HN 0.614 nan 8.190 nan 0.000 0.427 46 K N 3.581 123.942 120.400 -0.065 0.000 2.436 46 K HA 0.416 4.750 4.320 0.023 0.000 0.282 46 K C 1.088 177.609 176.600 -0.133 0.000 1.044 46 K CA 1.355 57.597 56.287 -0.075 0.000 1.028 46 K CB -0.052 32.420 32.500 -0.047 0.000 0.919 46 K HN 1.129 nan 8.250 nan 0.000 0.474 47 G N 2.214 110.905 108.800 -0.181 0.000 2.175 47 G HA2 -0.069 3.904 3.960 0.023 0.000 0.244 47 G HA3 -0.069 3.904 3.960 0.023 0.000 0.244 47 G C 0.600 175.095 174.900 -0.676 0.000 0.982 47 G CA -0.011 44.909 45.100 -0.301 0.000 0.641 47 G HN 1.633 nan 8.290 nan 0.000 0.527 48 G N -1.857 106.585 108.800 -0.595 0.000 2.617 48 G HA2 0.468 4.441 3.960 0.023 0.000 0.686 48 G HA3 0.468 4.441 3.960 0.023 0.000 0.686 48 G C 0.577 175.241 174.900 -0.394 0.000 1.214 48 G CA 0.752 45.367 45.100 -0.808 0.000 0.796 48 G HN 1.828 nan 8.290 nan 0.000 0.654 49 A N 0.643 123.316 122.820 -0.245 0.000 1.997 49 A HA 0.658 4.991 4.320 0.023 0.000 0.212 49 A C 0.688 178.335 177.584 0.105 0.000 1.178 49 A CA 2.174 54.187 52.037 -0.041 0.000 0.698 49 A CB -0.028 19.025 19.000 0.089 0.000 0.842 49 A HN 2.177 nan 8.150 nan 0.000 0.458 50 Y N -4.316 116.023 120.300 0.066 0.000 2.609 50 Y HA 0.700 5.263 4.550 0.023 0.000 0.336 50 Y C -3.534 172.477 175.900 0.185 0.000 1.129 50 Y CA -3.573 54.583 58.100 0.093 0.000 1.040 50 Y CB 0.141 38.651 38.460 0.083 0.000 1.310 50 Y HN -0.180 nan 8.280 nan 0.000 0.460 51 P HA 0.406 nan 4.420 nan 0.000 0.274 51 P C -1.086 176.401 177.300 0.312 0.000 1.237 51 P CA -0.104 63.169 63.100 0.288 0.000 0.793 51 P CB 0.933 32.754 31.700 0.202 0.000 0.977 52 L N 0.999 122.347 121.223 0.209 0.000 2.409 52 L HA 0.540 4.894 4.340 0.023 0.000 0.262 52 L C -0.995 175.924 176.870 0.082 0.000 0.992 52 L CA -1.015 53.908 54.840 0.138 0.000 0.817 52 L CB 2.534 44.605 42.059 0.021 0.000 1.350 52 L HN -0.001 nan 8.230 nan 0.000 0.411 53 V N 3.963 123.921 119.914 0.074 0.000 2.380 53 V HA 0.424 4.558 4.120 0.023 0.000 0.286 53 V C -0.225 175.893 176.094 0.040 0.000 1.015 53 V CA -0.245 62.086 62.300 0.052 0.000 0.834 53 V CB 1.641 33.497 31.823 0.055 0.000 1.009 53 V HN 0.469 nan 8.190 nan 0.000 0.428 54 I N 3.794 124.379 120.570 0.025 0.000 2.321 54 I HA 0.348 4.531 4.170 0.023 0.000 0.291 54 I C 0.365 176.513 176.117 0.051 0.000 0.998 54 I CA -0.008 61.310 61.300 0.031 0.000 1.227 54 I CB 1.700 39.706 38.000 0.010 0.000 1.368 54 I HN 0.440 nan 8.210 nan 0.000 0.466 55 T N 6.026 120.614 114.554 0.057 0.000 2.738 55 T HA 0.191 4.554 4.350 0.023 0.000 0.298 55 T C -0.626 174.139 174.700 0.108 0.000 0.962 55 T CA -0.182 61.957 62.100 0.065 0.000 0.972 55 T CB 0.082 68.967 68.868 0.028 0.000 0.928 55 T HN 0.277 nan 8.240 nan 0.000 0.474 56 Y N 3.747 124.050 120.300 0.005 0.000 2.383 56 Y HA 0.364 4.928 4.550 0.023 0.000 0.344 56 Y C 1.376 177.286 175.900 0.017 0.000 0.986 56 Y CA -0.665 57.449 58.100 0.023 0.000 1.175 56 Y CB 0.852 39.342 38.460 0.050 0.000 1.152 56 Y HN 0.676 nan 8.280 nan 0.000 0.511 57 T N 1.389 115.670 114.554 -0.455 0.000 3.054 57 T HA 0.329 4.693 4.350 0.023 0.000 0.255 57 T C 0.910 175.254 174.700 -0.593 0.000 1.035 57 T CA 0.140 61.999 62.100 -0.401 0.000 0.941 57 T CB -0.370 68.377 68.868 -0.202 0.000 1.026 57 T HN 0.776 nan 8.240 nan 0.000 0.533 58 G N 1.428 109.516 108.800 -1.187 0.000 2.664 58 G HA2 0.335 4.309 3.960 0.023 0.000 0.242 58 G HA3 0.335 4.309 3.960 0.023 0.000 0.242 58 G C -0.515 174.168 174.900 -0.363 0.000 1.225 58 G CA -0.528 44.132 45.100 -0.733 0.000 0.849 58 G HN 0.458 nan 8.290 nan 0.000 0.581 59 N N -0.112 118.547 118.700 -0.067 0.000 2.454 59 N HA 0.136 4.890 4.740 0.023 0.000 0.291 59 N C -0.723 174.837 175.510 0.083 0.000 1.079 59 N CA -0.377 52.692 53.050 0.031 0.000 0.893 59 N CB 1.867 40.350 38.487 -0.007 0.000 1.512 59 N HN 0.551 nan 8.380 nan 0.000 0.497 60 E N 2.159 122.429 120.200 0.116 0.000 2.989 60 E HA 0.106 4.469 4.350 0.023 0.000 0.207 60 E C -0.314 176.329 176.600 0.071 0.000 0.989 60 E CA -0.374 56.087 56.400 0.103 0.000 1.186 60 E CB 0.606 30.393 29.700 0.144 0.000 1.141 60 E HN 0.486 nan 8.360 nan 0.000 0.454 61 D N 0.694 121.131 120.400 0.062 0.000 2.149 61 D HA -0.137 4.517 4.640 0.023 0.000 0.198 61 D C 1.728 178.049 176.300 0.035 0.000 0.990 61 D CA 1.125 55.159 54.000 0.056 0.000 0.839 61 D CB 0.068 40.897 40.800 0.047 0.000 0.948 61 D HN 0.031 nan 8.370 nan 0.000 0.460 62 S N 0.166 115.883 115.700 0.028 0.000 2.370 62 S HA -0.111 4.373 4.470 0.023 0.000 0.226 62 S C 2.152 176.759 174.600 0.010 0.000 1.033 62 S CA 0.639 58.848 58.200 0.015 0.000 1.011 62 S CB -0.200 63.009 63.200 0.016 0.000 0.852 62 S HN 0.268 nan 8.310 nan 0.000 0.457 63 L N 0.701 121.938 121.223 0.024 0.000 2.056 63 L HA -0.046 4.308 4.340 0.023 0.000 0.207 63 L C 2.215 179.089 176.870 0.007 0.000 1.078 63 L CA 1.040 55.894 54.840 0.024 0.000 0.749 63 L CB -0.531 41.556 42.059 0.048 0.000 0.901 63 L HN 0.291 nan 8.230 nan 0.000 0.433 64 I N 0.045 120.621 120.570 0.011 0.000 2.179 64 I HA -0.282 3.902 4.170 0.023 0.000 0.242 64 I C 2.162 178.215 176.117 -0.108 0.000 1.088 64 I CA 1.149 62.443 61.300 -0.010 0.000 1.357 64 I CB -0.420 37.619 38.000 0.066 0.000 1.051 64 I HN 0.345 nan 8.210 nan 0.000 0.409 65 N N 1.142 119.805 118.700 -0.061 0.000 2.223 65 N HA -0.112 4.641 4.740 0.023 0.000 0.185 65 N C 1.833 177.277 175.510 -0.110 0.000 1.016 65 N CA 1.528 54.524 53.050 -0.090 0.000 0.863 65 N CB -0.343 38.123 38.487 -0.035 0.000 0.983 65 N HN 0.360 nan 8.380 nan 0.000 0.429 66 A N 0.752 123.528 122.820 -0.073 0.000 1.929 66 A HA 0.152 4.486 4.320 0.023 0.000 0.216 66 A C 2.332 179.871 177.584 -0.075 0.000 1.176 66 A CA 1.561 53.563 52.037 -0.058 0.000 0.628 66 A CB -0.633 18.350 19.000 -0.028 0.000 0.816 66 A HN 0.288 nan 8.150 nan 0.000 0.444 67 A N 0.044 122.809 122.820 -0.091 0.000 1.898 67 A HA 0.190 4.524 4.320 0.023 0.000 0.216 67 A C 2.489 179.964 177.584 -0.182 0.000 1.181 67 A CA 1.921 53.924 52.037 -0.057 0.000 0.620 67 A CB -1.018 18.004 19.000 0.036 0.000 0.819 67 A HN 1.037 nan 8.150 nan 0.000 0.442 68 A N -0.189 122.301 122.820 -0.550 0.000 1.940 68 A HA 0.138 4.472 4.320 0.023 0.000 0.219 68 A C 2.335 179.781 177.584 -0.229 0.000 1.176 68 A CA 2.001 53.590 52.037 -0.745 0.000 0.631 68 A CB -0.804 17.698 19.000 -0.829 0.000 0.814 68 A HN 1.108 nan 8.150 nan 0.000 0.446 69 A N -1.431 121.300 122.820 -0.149 0.000 2.206 69 A HA 0.110 4.443 4.320 0.023 0.000 0.211 69 A C 0.977 178.544 177.584 -0.028 0.000 1.158 69 A CA 1.139 53.136 52.037 -0.066 0.000 0.761 69 A CB -0.235 18.732 19.000 -0.056 0.000 0.801 69 A HN 0.446 nan 8.150 nan 0.000 0.473 70 N N -0.292 118.400 118.700 -0.013 0.000 2.697 70 N HA 0.135 4.888 4.740 0.023 0.000 0.253 70 N C 0.528 176.077 175.510 0.065 0.000 1.604 70 N CA -0.172 52.888 53.050 0.017 0.000 0.772 70 N CB -0.118 38.369 38.487 -0.000 0.000 1.267 70 N HN 0.323 nan 8.380 nan 0.000 0.510 71 I N -2.199 118.444 120.570 0.122 0.000 2.361 71 I HA -0.128 4.056 4.170 0.023 0.000 0.251 71 I C 0.973 177.167 176.117 0.128 0.000 1.133 71 I CA 1.093 62.542 61.300 0.248 0.000 1.413 71 I CB -0.347 37.892 38.000 0.399 0.000 1.073 71 I HN 0.173 nan 8.210 nan 0.000 0.424 72 c N 2.189 120.860 118.600 0.119 0.000 2.539 72 c HA 0.236 4.820 4.570 0.023 0.000 0.271 72 c C 2.514 176.648 174.090 0.073 0.000 1.412 72 c CA 0.470 56.897 56.329 0.164 0.000 1.729 72 c CB -1.707 40.919 42.510 0.193 0.000 1.739 72 c HN 0.769 nan 8.230 nan 0.000 0.570 73 G N -0.648 108.140 108.800 -0.021 0.000 3.042 73 G HA2 -0.018 3.955 3.960 0.023 0.000 0.212 73 G HA3 -0.018 3.955 3.960 0.023 0.000 0.212 73 G C 1.618 176.398 174.900 -0.200 0.000 1.166 73 G CA 0.164 45.180 45.100 -0.139 0.000 0.767 73 G HN 0.423 nan 8.290 nan 0.000 0.546 74 Q N 0.358 120.082 119.800 -0.126 0.000 2.096 74 Q HA -0.048 4.306 4.340 0.023 0.000 0.197 74 Q C 2.408 178.336 176.000 -0.119 0.000 0.964 74 Q CA 0.963 56.712 55.803 -0.090 0.000 0.838 74 Q CB -0.491 28.240 28.738 -0.013 0.000 0.906 74 Q HN 0.919 nan 8.270 nan 0.000 0.444 75 W N 1.429 122.612 121.300 -0.195 0.000 2.350 75 W HA -0.124 4.551 4.660 0.024 0.000 0.289 75 W C 1.368 177.844 176.519 -0.071 0.000 1.215 75 W CA 1.500 58.753 57.345 -0.153 0.000 1.236 75 W CB -1.052 28.300 29.460 -0.181 0.000 1.130 75 W HN 0.165 nan 8.180 nan 0.000 0.541 76 S N 0.250 115.509 115.700 -0.736 0.000 2.593 76 S HA 0.129 4.613 4.470 0.023 0.000 0.217 76 S C 0.685 175.112 174.600 -0.287 0.000 0.966 76 S CA -0.212 57.598 58.200 -0.650 0.000 0.914 76 S CB -0.213 62.288 63.200 -1.166 0.000 0.776 76 S HN 0.142 nan 8.310 nan 0.000 0.523 77 K N 1.476 121.763 120.400 -0.189 0.000 2.102 77 K HA 0.269 4.603 4.320 0.023 0.000 0.244 77 K C -0.760 175.833 176.600 -0.012 0.000 1.021 77 K CA -0.721 55.513 56.287 -0.088 0.000 0.913 77 K CB 0.185 32.653 32.500 -0.053 0.000 1.062 77 K HN 0.136 nan 8.250 nan 0.000 0.485 78 D N 2.778 123.185 120.400 0.011 0.000 2.424 78 D HA 0.082 4.736 4.640 0.023 0.000 0.244 78 D C -2.112 174.249 176.300 0.102 0.000 1.134 78 D CA -1.176 52.854 54.000 0.050 0.000 0.881 78 D CB 0.371 41.199 40.800 0.046 0.000 1.191 78 D HN 0.220 nan 8.370 nan 0.000 0.445 79 P HA 0.184 nan 4.420 nan 0.000 0.274 79 P C -0.396 177.084 177.300 0.299 0.000 1.231 79 P CA -0.393 62.863 63.100 0.260 0.000 0.790 79 P CB 1.130 33.001 31.700 0.285 0.000 0.951 80 R N 0.865 121.537 120.500 0.287 0.000 2.513 80 R HA 0.718 5.071 4.340 0.023 0.000 0.301 80 R C -0.155 176.060 176.300 -0.141 0.000 0.968 80 R CA -0.515 55.650 56.100 0.108 0.000 0.872 80 R CB 2.293 32.660 30.300 0.112 0.000 1.177 80 R HN 0.811 nan 8.270 nan 0.000 0.444 81 G N 0.850 109.323 108.800 -0.545 0.000 2.632 81 G HA2 0.329 4.302 3.960 0.023 0.000 0.292 81 G HA3 0.329 4.302 3.960 0.023 0.000 0.292 81 G C -1.653 172.742 174.900 -0.842 0.000 1.465 81 G CA -0.459 43.925 45.100 -1.194 0.000 0.824 81 G HN 0.259 nan 8.290 nan 0.000 0.509 82 V N 0.887 120.406 119.914 -0.658 0.000 2.370 82 V HA 0.452 4.585 4.120 0.023 0.000 0.279 82 V C 0.261 176.197 176.094 -0.264 0.000 1.029 82 V CA -0.480 61.589 62.300 -0.385 0.000 0.870 82 V CB 1.358 33.003 31.823 -0.295 0.000 0.984 82 V HN 0.793 nan 8.190 nan 0.000 0.451 83 E N 4.994 125.139 120.200 -0.092 0.000 2.197 83 E HA 0.473 4.837 4.350 0.023 0.000 0.281 83 E C -0.936 175.682 176.600 0.030 0.000 0.995 83 E CA -0.562 55.880 56.400 0.070 0.000 0.808 83 E CB 1.126 30.931 29.700 0.174 0.000 1.093 83 E HN 0.645 nan 8.360 nan 0.000 0.394 84 I N 5.426 126.030 120.570 0.058 0.000 2.442 84 I HA 0.229 4.413 4.170 0.023 0.000 0.279 84 I C -0.170 176.008 176.117 0.102 0.000 1.081 84 I CA -0.459 60.865 61.300 0.040 0.000 1.197 84 I CB 0.705 38.712 38.000 0.011 0.000 1.394 84 I HN 0.275 nan 8.210 nan 0.000 0.488 85 K N 6.080 126.546 120.400 0.111 0.000 2.265 85 K HA 0.294 4.627 4.320 0.023 0.000 0.267 85 K C -0.094 176.586 176.600 0.134 0.000 0.994 85 K CA -0.265 56.091 56.287 0.116 0.000 0.860 85 K CB 0.752 33.309 32.500 0.096 0.000 1.099 85 K HN 0.456 nan 8.250 nan 0.000 0.448 86 E N 2.252 122.521 120.200 0.115 0.000 2.252 86 E HA -0.263 4.100 4.350 0.023 0.000 0.218 86 E C -1.322 175.339 176.600 0.102 0.000 1.253 86 E CA 0.485 56.936 56.400 0.085 0.000 0.705 86 E CB -1.047 28.682 29.700 0.049 0.000 1.172 86 E HN 0.352 nan 8.360 nan 0.000 0.369 87 F N 0.756 120.710 119.950 0.007 0.000 2.434 87 F HA 0.243 4.784 4.527 0.023 0.000 0.355 87 F C 1.089 176.892 175.800 0.006 0.000 1.115 87 F CA 0.067 58.064 58.000 -0.006 0.000 1.010 87 F CB 1.187 40.179 39.000 -0.014 0.000 1.234 87 F HN 0.002 nan 8.300 nan 0.000 0.439 88 T N 0.301 114.757 114.554 -0.165 0.000 3.044 88 T HA 0.132 4.496 4.350 0.023 0.000 0.260 88 T C 1.576 176.238 174.700 -0.063 0.000 1.019 88 T CA -0.167 61.904 62.100 -0.049 0.000 0.921 88 T CB 0.064 68.896 68.868 -0.059 0.000 1.053 88 T HN 0.306 nan 8.240 nan 0.000 0.533 89 K N 1.843 122.117 120.400 -0.211 0.000 2.283 89 K HA 0.209 4.542 4.320 0.023 0.000 0.202 89 K C 1.140 177.813 176.600 0.122 0.000 1.048 89 K CA 0.897 57.138 56.287 -0.077 0.000 0.948 89 K CB -0.497 31.887 32.500 -0.192 0.000 0.742 89 K HN 0.717 nan 8.250 nan 0.000 0.458 90 G N 1.335 110.280 108.800 0.242 0.000 3.363 90 G HA2 -0.082 3.892 3.960 0.023 0.000 0.685 90 G HA3 -0.082 3.892 3.960 0.023 0.000 0.685 90 G C -1.128 173.917 174.900 0.242 0.000 1.199 90 G CA -0.510 44.717 45.100 0.212 0.000 0.946 90 G HN 0.160 nan 8.290 nan 0.000 0.558 91 I N 1.426 122.097 120.570 0.168 0.000 2.692 91 I HA 0.778 4.962 4.170 0.023 0.000 0.293 91 I C -0.693 175.458 176.117 0.056 0.000 1.200 91 I CA -0.704 60.638 61.300 0.070 0.000 1.036 91 I CB 2.270 40.225 38.000 -0.075 0.000 1.258 91 I HN 0.522 nan 8.210 nan 0.000 0.421 92 T N 7.919 122.496 114.554 0.038 0.000 2.841 92 T HA 0.562 4.926 4.350 0.023 0.000 0.285 92 T C -0.462 174.241 174.700 0.005 0.000 0.991 92 T CA -0.273 61.847 62.100 0.034 0.000 0.966 92 T CB 1.168 70.066 68.868 0.050 0.000 0.962 92 T HN 0.313 nan 8.240 nan 0.000 0.438 93 I N 4.385 124.949 120.570 -0.010 0.000 2.354 93 I HA 0.504 4.688 4.170 0.023 0.000 0.286 93 I C -0.546 175.564 176.117 -0.012 0.000 1.007 93 I CA -0.686 60.606 61.300 -0.012 0.000 1.167 93 I CB 1.181 39.160 38.000 -0.035 0.000 1.320 93 I HN 0.490 nan 8.210 nan 0.000 0.458 94 I N 5.520 126.098 120.570 0.013 0.000 2.436 94 I HA 0.587 4.770 4.170 0.023 0.000 0.289 94 I C 0.334 176.486 176.117 0.057 0.000 1.010 94 I CA -0.355 60.949 61.300 0.007 0.000 1.098 94 I CB 1.564 39.556 38.000 -0.013 0.000 1.266 94 I HN 0.572 nan 8.210 nan 0.000 0.434 95 G N 5.452 114.291 108.800 0.064 0.000 2.444 95 G HA2 0.563 4.537 3.960 0.023 0.000 0.268 95 G HA3 0.563 4.537 3.960 0.023 0.000 0.268 95 G C -0.223 174.713 174.900 0.060 0.000 1.203 95 G CA -0.292 44.889 45.100 0.134 0.000 0.835 95 G HN 0.871 nan 8.290 nan 0.000 0.543 96 A N 2.196 125.042 122.820 0.043 0.000 2.351 96 A HA 0.436 4.769 4.320 0.023 0.000 0.257 96 A C 0.615 178.195 177.584 -0.008 0.000 1.087 96 A CA -0.690 51.343 52.037 -0.006 0.000 0.798 96 A CB 0.303 19.279 19.000 -0.039 0.000 1.033 96 A HN 0.650 nan 8.150 nan 0.000 0.488 97 N N 0.421 119.108 118.700 -0.022 0.000 2.440 97 N HA 0.328 5.081 4.740 0.023 0.000 0.265 97 N C 1.047 176.545 175.510 -0.020 0.000 1.239 97 N CA 1.606 54.643 53.050 -0.021 0.000 0.909 97 N CB 0.982 39.449 38.487 -0.033 0.000 1.066 97 N HN 1.198 nan 8.380 nan 0.000 0.474 98 G N 0.701 109.496 108.800 -0.007 0.000 2.201 98 G HA2 -0.277 3.696 3.960 0.023 0.000 0.212 98 G HA3 -0.277 3.696 3.960 0.023 0.000 0.212 98 G C 0.244 175.144 174.900 0.000 0.000 0.994 98 G CA 0.240 45.335 45.100 -0.007 0.000 0.644 98 G HN 0.757 nan 8.290 nan 0.000 0.508 99 S N 0.032 115.738 115.700 0.010 0.000 2.614 99 S HA 0.812 5.296 4.470 0.023 0.000 0.265 99 S C 0.207 174.879 174.600 0.119 0.000 1.303 99 S CA 0.775 58.992 58.200 0.028 0.000 1.000 99 S CB 1.993 65.211 63.200 0.030 0.000 0.935 99 S HN 2.078 nan 8.310 nan 0.000 0.551 100 S N -0.650 115.171 115.700 0.201 0.000 2.565 100 S HA 0.800 5.284 4.470 0.023 0.000 0.269 100 S C -1.097 173.598 174.600 0.159 0.000 1.153 100 S CA -0.632 57.661 58.200 0.154 0.000 0.835 100 S CB 1.051 64.319 63.200 0.113 0.000 1.122 100 S HN 1.872 nan 8.310 nan 0.000 0.462 101 A N 1.016 123.771 122.820 -0.110 0.000 2.455 101 A HA 0.722 5.055 4.320 0.023 0.000 0.300 101 A C -0.416 176.925 177.584 -0.405 0.000 1.040 101 A CA -0.739 51.022 52.037 -0.460 0.000 0.697 101 A CB 1.275 19.466 19.000 -1.348 0.000 1.265 101 A HN 0.926 nan 8.150 nan 0.000 0.407 102 N N 1.507 120.069 118.700 -0.230 0.000 2.389 102 N HA 0.326 5.080 4.740 0.023 0.000 0.260 102 N C -0.999 174.500 175.510 -0.018 0.000 1.191 102 N CA 0.068 53.061 53.050 -0.095 0.000 0.885 102 N CB 0.075 38.581 38.487 0.030 0.000 1.162 102 N HN 0.575 nan 8.380 nan 0.000 0.512 103 F N -2.018 117.863 119.950 -0.115 0.000 2.613 103 F HA 0.802 5.343 4.527 0.023 0.000 0.314 103 F C 0.188 175.842 175.800 -0.243 0.000 1.075 103 F CA -1.119 56.776 58.000 -0.175 0.000 0.945 103 F CB 0.483 39.349 39.000 -0.223 0.000 1.310 103 F HN -0.226 nan 8.300 nan 0.000 0.467 104 G N 0.882 109.601 108.800 -0.135 0.000 2.552 104 G HA2 0.656 4.630 3.960 0.023 0.000 0.318 104 G HA3 0.656 4.630 3.960 0.023 0.000 0.318 104 G C -1.432 173.203 174.900 -0.441 0.000 1.240 104 G CA -0.968 43.980 45.100 -0.254 0.000 1.002 104 G HN 0.591 nan 8.290 nan 0.000 0.493 105 I N 0.443 120.824 120.570 -0.314 0.000 2.411 105 I HA 0.292 4.475 4.170 0.023 0.000 0.284 105 I C -1.308 174.791 176.117 -0.030 0.000 1.012 105 I CA -0.934 60.228 61.300 -0.231 0.000 1.119 105 I CB 1.330 39.279 38.000 -0.085 0.000 1.261 105 I HN 0.396 nan 8.210 nan 0.000 0.448 106 W N 7.381 128.699 121.300 0.030 0.000 2.294 106 W HA 0.520 5.193 4.660 0.022 0.000 0.314 106 W C -0.176 176.358 176.519 0.026 0.000 1.044 106 W CA -1.180 56.181 57.345 0.028 0.000 1.284 106 W CB 0.942 30.420 29.460 0.029 0.000 1.231 106 W HN 0.259 nan 8.180 nan 0.000 0.419 107 I N 4.088 124.800 120.570 0.236 0.000 2.315 107 I HA 0.239 4.422 4.170 0.023 0.000 0.291 107 I C 0.094 176.294 176.117 0.139 0.000 1.006 107 I CA -0.556 60.836 61.300 0.153 0.000 1.265 107 I CB 1.163 39.236 38.000 0.120 0.000 1.387 107 I HN 0.036 nan 8.210 nan 0.000 0.475 108 K N 6.494 126.968 120.400 0.123 0.000 2.578 108 K HA 0.352 4.685 4.320 0.023 0.000 0.250 108 K C -0.551 176.100 176.600 0.086 0.000 0.955 108 K CA -0.740 55.606 56.287 0.098 0.000 0.825 108 K CB 0.880 33.439 32.500 0.099 0.000 1.151 108 K HN 0.404 nan 8.250 nan 0.000 0.432 109 K N 1.391 121.834 120.400 0.071 0.000 3.077 109 K HA -0.145 4.189 4.320 0.023 0.000 0.264 109 K C -0.757 175.886 176.600 0.071 0.000 1.008 109 K CA 1.061 57.385 56.287 0.061 0.000 0.740 109 K CB -1.640 30.890 32.500 0.050 0.000 1.273 109 K HN 0.671 nan 8.250 nan 0.000 0.477 110 S N -0.622 115.130 115.700 0.086 0.000 2.823 110 S HA 0.750 5.233 4.470 0.023 0.000 0.316 110 S C -0.468 174.188 174.600 0.093 0.000 1.116 110 S CA -0.306 57.957 58.200 0.105 0.000 0.911 110 S CB 2.122 65.409 63.200 0.145 0.000 1.276 110 S HN 0.429 nan 8.310 nan 0.000 0.565 111 S N -0.249 115.514 115.700 0.106 0.000 2.567 111 S HA 0.560 5.044 4.470 0.023 0.000 0.270 111 S C -1.955 172.713 174.600 0.113 0.000 1.152 111 S CA -0.846 57.411 58.200 0.094 0.000 0.835 111 S CB 1.114 64.355 63.200 0.068 0.000 1.115 111 S HN 0.685 nan 8.310 nan 0.000 0.459 112 D N -0.005 120.461 120.400 0.109 0.000 2.746 112 D HA -0.098 4.556 4.640 0.023 0.000 0.241 112 D C -0.810 175.575 176.300 0.142 0.000 1.140 112 D CA 0.823 54.896 54.000 0.122 0.000 0.707 112 D CB -1.212 39.655 40.800 0.111 0.000 1.034 112 D HN 0.559 nan 8.370 nan 0.000 0.423 113 V N 0.546 120.544 119.914 0.140 0.000 2.495 113 V HA 0.578 4.711 4.120 0.023 0.000 0.298 113 V C 0.566 176.745 176.094 0.142 0.000 1.031 113 V CA -0.767 61.608 62.300 0.124 0.000 0.871 113 V CB 2.548 34.433 31.823 0.103 0.000 0.988 113 V HN 0.030 nan 8.190 nan 0.000 0.432 114 V N 4.820 124.803 119.914 0.116 0.000 2.588 114 V HA 0.553 4.687 4.120 0.023 0.000 0.304 114 V C -0.600 175.496 176.094 0.002 0.000 1.042 114 V CA -0.577 61.785 62.300 0.103 0.000 0.877 114 V CB 2.265 34.178 31.823 0.150 0.000 0.996 114 V HN 0.605 nan 8.190 nan 0.000 0.425 115 V N 5.271 125.149 119.914 -0.060 0.000 2.407 115 V HA 0.542 4.676 4.120 0.023 0.000 0.291 115 V C -0.393 175.611 176.094 -0.150 0.000 1.018 115 V CA -0.416 61.835 62.300 -0.083 0.000 0.842 115 V CB 1.518 33.305 31.823 -0.061 0.000 0.996 115 V HN 0.963 nan 8.190 nan 0.000 0.426 116 Q N 2.674 122.395 119.800 -0.131 0.000 2.451 116 Q HA 0.478 4.831 4.340 0.023 0.000 0.281 116 Q C 0.172 176.127 176.000 -0.074 0.000 1.099 116 Q CA -1.001 54.716 55.803 -0.144 0.000 0.806 116 Q CB 1.834 30.454 28.738 -0.196 0.000 1.419 116 Q HN 0.675 nan 8.270 nan 0.000 0.427 117 N N 0.498 119.170 118.700 -0.047 0.000 2.708 117 N HA -0.166 4.587 4.740 0.023 0.000 0.249 117 N C -1.233 174.279 175.510 0.004 0.000 1.097 117 N CA 0.826 53.867 53.050 -0.015 0.000 0.710 117 N CB -0.152 38.314 38.487 -0.036 0.000 1.032 117 N HN 0.441 nan 8.380 nan 0.000 0.551 118 M N 0.291 119.882 119.600 -0.015 0.000 2.209 118 M HA 0.264 4.758 4.480 0.023 0.000 0.355 118 M C 0.616 176.910 176.300 -0.010 0.000 1.171 118 M CA -0.264 55.020 55.300 -0.028 0.000 1.069 118 M CB 1.546 34.084 32.600 -0.103 0.000 1.622 118 M HN 0.118 nan 8.290 nan 0.000 0.459 119 R N 3.873 124.383 120.500 0.017 0.000 2.239 119 R HA 0.639 4.993 4.340 0.023 0.000 0.332 119 R C -1.421 174.905 176.300 0.042 0.000 0.988 119 R CA -0.190 55.964 56.100 0.090 0.000 0.859 119 R CB 0.440 30.816 30.300 0.126 0.000 1.148 119 R HN 0.707 nan 8.270 nan 0.000 0.482 120 I N 3.508 124.072 120.570 -0.010 0.000 2.406 120 I HA 0.556 4.739 4.170 0.023 0.000 0.290 120 I C 0.211 176.054 176.117 -0.457 0.000 0.999 120 I CA -0.743 60.422 61.300 -0.225 0.000 1.124 120 I CB 2.236 40.070 38.000 -0.276 0.000 1.289 120 I HN 0.725 nan 8.210 nan 0.000 0.441 121 G N 3.105 111.493 108.800 -0.687 0.000 2.704 121 G HA2 0.500 4.473 3.960 0.023 0.000 0.293 121 G HA3 0.500 4.473 3.960 0.023 0.000 0.293 121 G C -1.118 173.406 174.900 -0.628 0.000 1.421 121 G CA -0.596 43.721 45.100 -1.306 0.000 0.870 121 G HN 0.542 nan 8.290 nan 0.000 0.492 122 Y N -1.125 118.704 120.300 -0.785 0.000 3.037 122 Y HA -0.209 4.354 4.550 0.023 0.000 0.204 122 Y C 1.044 176.898 175.900 -0.077 0.000 1.275 122 Y CA 0.053 57.870 58.100 -0.472 0.000 1.066 122 Y CB -1.660 36.647 38.460 -0.255 0.000 1.305 122 Y HN 0.410 nan 8.280 nan 0.000 0.499 123 L N 3.196 124.434 121.223 0.026 0.000 2.426 123 L HA 0.209 4.562 4.340 0.023 0.000 0.271 123 L C -1.409 175.652 176.870 0.318 0.000 1.169 123 L CA -1.730 53.203 54.840 0.156 0.000 0.836 123 L CB 0.454 42.576 42.059 0.105 0.000 1.112 123 L HN 0.022 nan 8.230 nan 0.000 0.465 124 P HA 0.137 nan 4.420 nan 0.000 0.276 124 P C 0.375 177.778 177.300 0.171 0.000 1.261 124 P CA -0.007 63.195 63.100 0.171 0.000 0.800 124 P CB 1.094 32.861 31.700 0.112 0.000 1.066 125 G N -0.219 108.654 108.800 0.122 0.000 2.171 125 G HA2 -0.212 3.762 3.960 0.023 0.000 0.238 125 G HA3 -0.212 3.762 3.960 0.023 0.000 0.238 125 G C 1.029 176.015 174.900 0.143 0.000 1.039 125 G CA 0.137 45.315 45.100 0.130 0.000 0.759 125 G HN 0.770 nan 8.290 nan 0.000 0.501 126 G N 0.129 109.022 108.800 0.154 0.000 2.450 126 G HA2 0.179 4.152 3.960 0.023 0.000 0.220 126 G HA3 0.179 4.152 3.960 0.023 0.000 0.220 126 G C 1.798 176.758 174.900 0.099 0.000 1.130 126 G CA 2.065 47.240 45.100 0.125 0.000 0.760 126 G HN 1.652 nan 8.290 nan 0.000 0.557 127 A N -0.299 122.623 122.820 0.170 0.000 2.167 127 A HA 0.252 4.586 4.320 0.023 0.000 0.214 127 A C 1.633 179.266 177.584 0.082 0.000 1.151 127 A CA 0.740 52.862 52.037 0.141 0.000 0.735 127 A CB 0.056 19.255 19.000 0.332 0.000 0.802 127 A HN 0.336 nan 8.150 nan 0.000 0.467 128 K N 0.028 120.468 120.400 0.067 0.000 3.084 128 K HA 0.179 4.512 4.320 0.023 0.000 0.210 128 K C -0.899 175.673 176.600 -0.046 0.000 1.137 128 K CA -0.234 56.062 56.287 0.015 0.000 1.010 128 K CB 0.465 32.984 32.500 0.032 0.000 0.806 128 K HN 0.122 nan 8.250 nan 0.000 0.460 129 D N 1.216 121.583 120.400 -0.055 0.000 2.716 129 D HA -0.121 4.533 4.640 0.023 0.000 0.239 129 D C 0.172 176.383 176.300 -0.148 0.000 1.125 129 D CA 0.841 54.762 54.000 -0.132 0.000 0.681 129 D CB -0.903 39.755 40.800 -0.237 0.000 1.070 129 D HN 0.608 nan 8.370 nan 0.000 0.432 130 G N 1.326 110.149 108.800 0.038 0.000 3.316 130 G HA2 0.174 4.147 3.960 0.023 0.000 0.255 130 G HA3 0.174 4.147 3.960 0.023 0.000 0.255 130 G C 0.198 175.249 174.900 0.252 0.000 0.880 130 G CA -0.458 44.770 45.100 0.213 0.000 1.956 130 G HN 0.177 nan 8.290 nan 0.000 0.634 131 D N 1.126 121.654 120.400 0.215 0.000 2.372 131 D HA 0.095 4.748 4.640 0.023 0.000 0.243 131 D C 1.593 178.118 176.300 0.376 0.000 1.121 131 D CA -0.162 53.978 54.000 0.234 0.000 0.898 131 D CB 1.328 42.203 40.800 0.127 0.000 1.202 131 D HN 0.139 nan 8.370 nan 0.000 0.428 132 M N 0.686 120.386 119.600 0.168 0.000 2.160 132 M HA 0.072 4.565 4.480 0.023 0.000 0.264 132 M C 0.624 176.982 176.300 0.098 0.000 1.073 132 M CA 1.211 56.549 55.300 0.062 0.000 1.142 132 M CB 0.269 32.836 32.600 -0.055 0.000 1.358 132 M HN 0.240 nan 8.290 nan 0.000 0.422 133 I N -0.083 120.569 120.570 0.137 0.000 2.607 133 I HA 0.360 4.544 4.170 0.023 0.000 0.290 133 I C -0.666 175.567 176.117 0.194 0.000 1.129 133 I CA -0.659 60.734 61.300 0.154 0.000 1.042 133 I CB 2.571 40.614 38.000 0.071 0.000 1.242 133 I HN 0.111 nan 8.210 nan 0.000 0.421 134 R N 5.195 125.848 120.500 0.256 0.000 2.575 134 R HA 0.743 5.096 4.340 0.023 0.000 0.293 134 R C -1.993 174.400 176.300 0.155 0.000 0.983 134 R CA -0.477 55.728 56.100 0.176 0.000 0.887 134 R CB 2.217 32.591 30.300 0.123 0.000 1.184 134 R HN 0.425 nan 8.270 nan 0.000 0.445 135 V N 3.889 123.871 119.914 0.112 0.000 2.376 135 V HA 0.328 4.462 4.120 0.023 0.000 0.287 135 V C -0.960 175.182 176.094 0.081 0.000 1.015 135 V CA -0.702 61.658 62.300 0.101 0.000 0.834 135 V CB 1.380 33.260 31.823 0.094 0.000 1.001 135 V HN 0.726 nan 8.190 nan 0.000 0.428 136 D N 3.436 123.882 120.400 0.076 0.000 2.629 136 D HA 0.348 5.001 4.640 0.023 0.000 0.250 136 D C 0.028 176.361 176.300 0.056 0.000 1.126 136 D CA -0.196 53.838 54.000 0.056 0.000 0.852 136 D CB 1.606 42.432 40.800 0.043 0.000 1.335 136 D HN 0.563 nan 8.370 nan 0.000 0.518 137 D N 1.932 122.360 120.400 0.047 0.000 2.751 137 D HA -0.164 4.490 4.640 0.023 0.000 0.233 137 D C -0.888 175.443 176.300 0.051 0.000 1.149 137 D CA 0.912 54.938 54.000 0.043 0.000 0.682 137 D CB -1.027 39.795 40.800 0.037 0.000 1.068 137 D HN 0.167 nan 8.370 nan 0.000 0.429 138 S N 0.696 116.431 115.700 0.058 0.000 2.745 138 S HA 0.403 4.886 4.470 0.023 0.000 0.283 138 S C -2.280 172.360 174.600 0.066 0.000 1.170 138 S CA -0.958 57.282 58.200 0.067 0.000 1.119 138 S CB 3.075 66.323 63.200 0.081 0.000 1.035 138 S HN 0.012 nan 8.310 nan 0.000 0.483 139 P HA 0.322 nan 4.420 nan 0.000 0.278 139 P C -0.542 176.800 177.300 0.069 0.000 1.258 139 P CA -0.418 62.716 63.100 0.058 0.000 0.811 139 P CB 0.319 32.047 31.700 0.047 0.000 1.063 140 N N -1.457 117.285 118.700 0.069 0.000 2.727 140 N HA -0.099 4.655 4.740 0.023 0.000 0.251 140 N C -0.919 174.653 175.510 0.104 0.000 1.040 140 N CA 0.602 53.697 53.050 0.075 0.000 0.712 140 N CB -1.641 36.886 38.487 0.066 0.000 0.912 140 N HN 0.175 nan 8.380 nan 0.000 0.545 141 V N 0.444 120.428 119.914 0.117 0.000 2.513 141 V HA 0.530 4.664 4.120 0.023 0.000 0.299 141 V C -0.067 176.168 176.094 0.235 0.000 1.035 141 V CA -0.756 61.637 62.300 0.156 0.000 0.889 141 V CB 2.139 34.036 31.823 0.123 0.000 0.988 141 V HN 0.374 nan 8.190 nan 0.000 0.440 142 W N 5.263 126.578 121.300 0.025 0.000 2.424 142 W HA 0.674 5.347 4.660 0.022 0.000 0.318 142 W C -1.155 175.371 176.519 0.012 0.000 1.016 142 W CA -1.277 56.076 57.345 0.014 0.000 1.268 142 W CB 1.571 31.049 29.460 0.030 0.000 1.297 142 W HN 0.311 nan 8.180 nan 0.000 0.428 143 V N 6.746 126.712 119.914 0.087 0.000 2.304 143 V HA 0.222 4.356 4.120 0.023 0.000 0.269 143 V C -0.592 175.359 176.094 -0.238 0.000 1.036 143 V CA -0.264 61.985 62.300 -0.086 0.000 0.840 143 V CB 0.830 32.650 31.823 -0.005 0.000 1.036 143 V HN 0.478 nan 8.190 nan 0.000 0.466 144 D N 2.017 122.152 120.400 -0.443 0.000 2.738 144 D HA 0.514 5.167 4.640 0.023 0.000 0.237 144 D C -0.102 176.075 176.300 -0.206 0.000 1.123 144 D CA -0.532 53.190 54.000 -0.464 0.000 0.856 144 D CB 1.021 41.147 40.800 -1.123 0.000 1.552 144 D HN 0.672 nan 8.370 nan 0.000 0.480 145 H N 1.136 120.136 119.070 -0.117 0.000 2.677 145 H HA -0.165 4.404 4.556 0.023 0.000 0.321 145 H C -0.778 174.515 175.328 -0.058 0.000 1.171 145 H CA 0.845 56.859 56.048 -0.057 0.000 1.139 145 H CB -1.152 28.537 29.762 -0.123 0.000 1.515 145 H HN 0.301 nan 8.280 nan 0.000 0.423 146 N N 0.870 119.582 118.700 0.021 0.000 2.381 146 N HA 0.313 5.067 4.740 0.023 0.000 0.294 146 N C -0.371 175.166 175.510 0.045 0.000 1.216 146 N CA -0.798 52.261 53.050 0.014 0.000 0.803 146 N CB 2.141 40.608 38.487 -0.034 0.000 1.372 146 N HN 0.439 nan 8.380 nan 0.000 0.500 147 E N 1.561 121.795 120.200 0.057 0.000 2.155 147 E HA 0.392 4.755 4.350 0.023 0.000 0.264 147 E C -1.394 175.259 176.600 0.088 0.000 0.886 147 E CA -0.441 56.000 56.400 0.067 0.000 0.752 147 E CB 0.685 30.432 29.700 0.078 0.000 1.133 147 E HN 0.388 nan 8.360 nan 0.000 0.414 148 L N 6.215 127.434 121.223 -0.006 0.000 2.349 148 L HA 0.626 4.980 4.340 0.023 0.000 0.278 148 L C -0.810 175.960 176.870 -0.167 0.000 0.996 148 L CA -0.952 53.851 54.840 -0.062 0.000 0.825 148 L CB 0.548 42.541 42.059 -0.111 0.000 1.243 148 L HN 0.494 nan 8.230 nan 0.000 0.412 149 F N 1.479 121.072 119.950 -0.596 0.000 2.686 149 F HA 0.987 5.527 4.527 0.022 0.000 0.311 149 F C -0.437 174.821 175.800 -0.904 0.000 1.128 149 F CA -0.751 56.736 58.000 -0.856 0.000 0.946 149 F CB 1.299 39.500 39.000 -1.332 0.000 1.336 149 F HN 0.534 nan 8.300 nan 0.000 0.457 150 A N 0.540 122.748 122.820 -1.021 0.000 5.519 150 A HA 0.956 5.290 4.320 0.023 0.000 0.158 150 A C -1.749 175.186 177.584 -1.082 0.000 0.860 150 A CA -0.300 50.707 52.037 -1.716 0.000 1.134 150 A CB 0.137 18.142 19.000 -1.658 0.000 2.248 150 A HN 2.046 nan 8.150 nan 0.000 1.056 151 A N 0.278 122.711 122.820 -0.645 0.000 2.343 151 A HA 0.616 4.950 4.320 0.023 0.000 0.316 151 A C -0.740 176.890 177.584 0.077 0.000 1.104 151 A CA -0.471 51.538 52.037 -0.046 0.000 0.768 151 A CB 0.612 19.776 19.000 0.273 0.000 1.213 151 A HN 0.774 nan 8.150 nan 0.000 0.456 152 N N 1.905 120.656 118.700 0.086 0.000 2.819 152 N HA 0.226 4.979 4.740 0.023 0.000 0.284 152 N C -0.590 175.039 175.510 0.200 0.000 1.196 152 N CA 0.526 53.639 53.050 0.106 0.000 1.114 152 N CB -0.800 37.730 38.487 0.071 0.000 1.437 152 N HN 0.819 nan 8.380 nan 0.000 0.518 153 H N -0.598 118.539 119.070 0.110 0.000 3.064 153 H HA 0.429 4.998 4.556 0.022 0.000 0.352 153 H C -1.751 173.631 175.328 0.089 0.000 1.260 153 H CA -0.792 55.316 56.048 0.100 0.000 1.160 153 H CB 1.128 30.966 29.762 0.127 0.000 1.879 153 H HN 0.155 nan 8.280 nan 0.000 0.544 154 E N 2.993 122.837 120.200 -0.594 0.000 2.185 154 E HA 0.371 4.735 4.350 0.023 0.000 0.261 154 E C -0.996 175.289 176.600 -0.525 0.000 0.879 154 E CA -0.526 55.636 56.400 -0.396 0.000 0.756 154 E CB 0.745 30.288 29.700 -0.262 0.000 1.152 154 E HN 0.667 nan 8.360 nan 0.000 0.416 155 c N 3.466 121.956 118.600 -0.183 0.000 2.656 155 c HA 0.278 4.862 4.570 0.023 0.000 0.391 155 c C 0.077 174.108 174.090 -0.098 0.000 1.300 155 c CA -0.675 55.649 56.329 -0.009 0.000 2.302 155 c CB 0.090 42.667 42.510 0.111 0.000 2.655 155 c HN 0.689 nan 8.230 nan 0.000 0.656 156 D N 0.609 120.995 120.400 -0.022 0.000 2.372 156 D HA 0.374 5.028 4.640 0.023 0.000 0.243 156 D C 0.993 177.250 176.300 -0.071 0.000 1.121 156 D CA 1.344 55.315 54.000 -0.049 0.000 0.898 156 D CB 0.553 41.354 40.800 0.001 0.000 1.202 156 D HN 1.024 nan 8.370 nan 0.000 0.428 157 G N 1.623 110.354 108.800 -0.114 0.000 2.249 157 G HA2 -0.249 3.724 3.960 0.023 0.000 0.273 157 G HA3 -0.249 3.724 3.960 0.023 0.000 0.273 157 G C 0.473 175.175 174.900 -0.329 0.000 1.036 157 G CA 0.783 45.801 45.100 -0.136 0.000 0.824 157 G HN 0.723 nan 8.290 nan 0.000 0.504 158 T N -1.759 112.469 114.554 -0.543 0.000 2.922 158 T HA 0.622 4.985 4.350 0.023 0.000 0.285 158 T C -2.315 171.995 174.700 -0.650 0.000 1.005 158 T CA -1.874 59.588 62.100 -1.064 0.000 1.061 158 T CB 2.242 70.478 68.868 -1.054 0.000 1.007 158 T HN 0.013 nan 8.240 nan 0.000 0.502 159 P HA 0.157 nan 4.420 nan 0.000 0.263 159 P C 0.056 177.211 177.300 -0.242 0.000 1.195 159 P CA 0.618 63.536 63.100 -0.303 0.000 0.762 159 P CB 0.030 31.611 31.700 -0.198 0.000 0.799 160 D N 1.743 122.037 120.400 -0.177 0.000 3.079 160 D HA -0.210 4.444 4.640 0.023 0.000 0.214 160 D C -0.154 176.048 176.300 -0.163 0.000 1.145 160 D CA 0.669 54.582 54.000 -0.145 0.000 0.958 160 D CB -1.907 38.821 40.800 -0.120 0.000 1.117 160 D HN 0.543 nan 8.370 nan 0.000 0.416 161 N N -0.028 118.547 118.700 -0.209 0.000 2.707 161 N HA -0.248 4.506 4.740 0.023 0.000 0.253 161 N C 0.008 175.404 175.510 -0.189 0.000 0.998 161 N CA 1.566 54.490 53.050 -0.211 0.000 0.751 161 N CB -0.556 37.834 38.487 -0.161 0.000 0.920 161 N HN 0.533 nan 8.380 nan 0.000 0.539 162 D N -2.027 118.252 120.400 -0.202 0.000 2.557 162 D HA 0.035 4.689 4.640 0.023 0.000 0.317 162 D C 0.619 176.835 176.300 -0.140 0.000 1.403 162 D CA 0.666 54.576 54.000 -0.149 0.000 0.886 162 D CB 0.309 41.037 40.800 -0.121 0.000 1.363 162 D HN 0.279 nan 8.370 nan 0.000 0.458 163 T N -2.983 111.443 114.554 -0.215 0.000 3.215 163 T HA 0.173 4.536 4.350 0.023 0.000 0.271 163 T C 1.446 176.037 174.700 -0.182 0.000 1.012 163 T CA -0.051 61.945 62.100 -0.173 0.000 0.899 163 T CB 0.307 69.073 68.868 -0.171 0.000 1.089 163 T HN -0.214 nan 8.240 nan 0.000 0.552 164 T N 1.846 116.268 114.554 -0.221 0.000 2.759 164 T HA 0.143 4.507 4.350 0.023 0.000 0.269 164 T C -0.272 174.126 174.700 -0.503 0.000 1.042 164 T CA 1.195 63.128 62.100 -0.278 0.000 1.140 164 T CB -0.271 68.487 68.868 -0.182 0.000 0.864 164 T HN 0.484 nan 8.240 nan 0.000 0.455 165 F N -0.507 119.473 119.950 0.050 0.000 2.641 165 F HA 0.476 5.016 4.527 0.021 0.000 0.308 165 F C 0.080 175.884 175.800 0.007 0.000 1.105 165 F CA -1.442 56.579 58.000 0.035 0.000 0.964 165 F CB 1.617 40.609 39.000 -0.014 0.000 1.294 165 F HN -0.293 nan 8.300 nan 0.000 0.442 166 E N 0.270 120.608 120.200 0.229 0.000 3.837 166 E HA 0.494 4.858 4.350 0.023 0.000 0.280 166 E C -0.396 176.258 176.600 0.091 0.000 1.282 166 E CA -0.129 56.341 56.400 0.117 0.000 1.431 166 E CB 0.858 30.609 29.700 0.086 0.000 1.509 166 E HN 0.563 nan 8.360 nan 0.000 0.728 167 S N -0.589 115.147 115.700 0.061 0.000 2.693 167 S HA 0.449 4.932 4.470 0.023 0.000 0.276 167 S C 0.748 175.368 174.600 0.034 0.000 1.192 167 S CA -0.109 58.118 58.200 0.045 0.000 0.994 167 S CB 1.515 64.744 63.200 0.050 0.000 1.012 167 S HN 0.573 nan 8.310 nan 0.000 0.550 168 A N 0.679 123.513 122.820 0.023 0.000 1.861 168 A HA 0.325 4.658 4.320 0.023 0.000 0.212 168 A C 0.451 178.065 177.584 0.050 0.000 1.199 168 A CA 0.665 52.705 52.037 0.005 0.000 0.613 168 A CB -0.065 18.930 19.000 -0.008 0.000 0.846 168 A HN 0.611 nan 8.150 nan 0.000 0.446 169 V N 1.814 121.782 119.914 0.090 0.000 2.558 169 V HA 0.236 4.369 4.120 0.023 0.000 0.261 169 V C -1.866 174.310 176.094 0.137 0.000 0.958 169 V CA -0.972 61.399 62.300 0.118 0.000 0.852 169 V CB 0.918 32.828 31.823 0.145 0.000 1.067 169 V HN 0.291 nan 8.190 nan 0.000 0.468 170 D N 3.417 123.883 120.400 0.110 0.000 2.304 170 D HA 0.599 5.253 4.640 0.023 0.000 0.250 170 D C -0.256 176.105 176.300 0.102 0.000 1.107 170 D CA 0.313 54.372 54.000 0.098 0.000 0.885 170 D CB 1.900 42.735 40.800 0.059 0.000 1.192 170 D HN 0.381 nan 8.370 nan 0.000 0.436 171 I N 2.617 123.253 120.570 0.110 0.000 2.466 171 I HA 0.358 4.541 4.170 0.023 0.000 0.289 171 I C 0.030 176.196 176.117 0.083 0.000 1.026 171 I CA -0.701 60.660 61.300 0.101 0.000 1.078 171 I CB 1.477 39.551 38.000 0.123 0.000 1.249 171 I HN 0.265 nan 8.210 nan 0.000 0.429 172 K N 3.757 124.196 120.400 0.064 0.000 2.533 172 K HA 0.878 5.211 4.320 0.023 0.000 0.284 172 K C 0.048 176.674 176.600 0.042 0.000 1.025 172 K CA -0.681 55.636 56.287 0.050 0.000 0.900 172 K CB 1.632 34.153 32.500 0.036 0.000 1.519 172 K HN 0.716 nan 8.250 nan 0.000 0.432 173 G N 0.346 109.166 108.800 0.034 0.000 2.569 173 G HA2 -0.205 3.769 3.960 0.023 0.000 0.259 173 G HA3 -0.205 3.769 3.960 0.023 0.000 0.259 173 G C 0.306 175.224 174.900 0.029 0.000 1.263 173 G CA 0.042 45.159 45.100 0.028 0.000 0.928 173 G HN 1.272 nan 8.290 nan 0.000 0.572 174 A N -0.297 122.540 122.820 0.027 0.000 2.810 174 A HA 0.557 4.891 4.320 0.023 0.000 0.247 174 A C 1.159 178.762 177.584 0.031 0.000 1.576 174 A CA 1.250 53.303 52.037 0.025 0.000 1.294 174 A CB -0.574 18.439 19.000 0.022 0.000 0.976 174 A HN 1.475 nan 8.150 nan 0.000 0.631 175 S N 1.616 117.338 115.700 0.037 0.000 3.965 175 S HA 0.050 4.533 4.470 0.023 0.000 0.195 175 S C 1.006 175.627 174.600 0.034 0.000 1.449 175 S CA -0.580 57.647 58.200 0.045 0.000 0.965 175 S CB -0.319 62.915 63.200 0.055 0.000 1.459 175 S HN 0.658 nan 8.310 nan 0.000 0.476 176 N N 2.264 120.979 118.700 0.025 0.000 2.137 176 N HA -0.097 4.656 4.740 0.023 0.000 0.190 176 N C 0.861 176.370 175.510 -0.001 0.000 1.017 176 N CA 1.184 54.238 53.050 0.007 0.000 0.859 176 N CB -0.140 38.352 38.487 0.008 0.000 1.002 176 N HN 0.638 nan 8.380 nan 0.000 0.428 177 T N -1.753 112.821 114.554 0.032 0.000 2.881 177 T HA 0.689 5.052 4.350 0.023 0.000 0.291 177 T C -0.572 174.172 174.700 0.073 0.000 0.990 177 T CA -0.828 61.309 62.100 0.062 0.000 0.976 177 T CB 1.999 70.924 68.868 0.094 0.000 0.970 177 T HN -0.201 nan 8.240 nan 0.000 0.438 178 V N 2.286 122.248 119.914 0.079 0.000 2.888 178 V HA 0.718 4.852 4.120 0.023 0.000 0.309 178 V C -0.362 175.752 176.094 0.032 0.000 1.114 178 V CA -0.828 61.507 62.300 0.057 0.000 0.940 178 V CB 2.569 34.410 31.823 0.030 0.000 1.021 178 V HN 1.079 nan 8.190 nan 0.000 0.426 179 T N 2.893 117.479 114.554 0.053 0.000 2.840 179 T HA 0.594 4.958 4.350 0.023 0.000 0.287 179 T C -0.729 174.040 174.700 0.115 0.000 0.991 179 T CA -0.409 61.717 62.100 0.044 0.000 0.964 179 T CB 1.617 70.482 68.868 -0.005 0.000 0.954 179 T HN 0.392 nan 8.240 nan 0.000 0.438 180 V N 4.202 124.064 119.914 -0.086 0.000 2.350 180 V HA 0.698 4.832 4.120 0.023 0.000 0.285 180 V C -0.082 175.926 176.094 -0.144 0.000 1.014 180 V CA -0.629 61.629 62.300 -0.070 0.000 0.831 180 V CB 1.031 32.794 31.823 -0.100 0.000 1.000 180 V HN 1.058 nan 8.190 nan 0.000 0.433 181 S N 2.909 118.510 115.700 -0.165 0.000 2.564 181 S HA 0.709 5.192 4.470 0.023 0.000 0.274 181 S C -0.517 173.923 174.600 -0.266 0.000 1.124 181 S CA -0.719 57.243 58.200 -0.397 0.000 0.869 181 S CB 1.185 63.970 63.200 -0.691 0.000 1.105 181 S HN 0.682 nan 8.310 nan 0.000 0.472 182 Y N -0.359 119.724 120.300 -0.362 0.000 3.721 182 Y HA -0.219 4.345 4.550 0.023 0.000 0.218 182 Y C 0.118 175.817 175.900 -0.334 0.000 1.188 182 Y CA 0.672 58.508 58.100 -0.441 0.000 1.607 182 Y CB -2.090 35.722 38.460 -1.080 0.000 1.496 182 Y HN 0.710 nan 8.280 nan 0.000 0.626 183 N N 0.139 118.754 118.700 -0.143 0.000 2.487 183 N HA 0.234 4.987 4.740 0.023 0.000 0.292 183 N C -0.861 174.641 175.510 -0.013 0.000 1.108 183 N CA -0.563 52.440 53.050 -0.078 0.000 0.956 183 N CB 1.093 39.509 38.487 -0.118 0.000 1.176 183 N HN 0.126 nan 8.380 nan 0.000 0.484 184 Y N 2.548 122.791 120.300 -0.095 0.000 2.491 184 Y HA 0.460 5.023 4.550 0.022 0.000 0.334 184 Y C -0.785 175.067 175.900 -0.080 0.000 0.969 184 Y CA -1.194 56.852 58.100 -0.091 0.000 1.241 184 Y CB -0.033 38.420 38.460 -0.013 0.000 1.105 184 Y HN 0.367 nan 8.280 nan 0.000 0.503 185 I N 7.959 128.417 120.570 -0.187 0.000 2.355 185 I HA 0.325 4.508 4.170 0.023 0.000 0.288 185 I C -0.979 175.006 176.117 -0.220 0.000 0.999 185 I CA -0.623 60.533 61.300 -0.239 0.000 1.163 185 I CB 0.981 38.876 38.000 -0.174 0.000 1.316 185 I HN 0.683 nan 8.210 nan 0.000 0.454 186 H N 2.431 121.264 119.070 -0.395 0.000 2.930 186 H HA 0.649 5.218 4.556 0.022 0.000 0.371 186 H C 0.259 175.471 175.328 -0.193 0.000 1.169 186 H CA -0.830 55.024 56.048 -0.325 0.000 1.157 186 H CB 1.677 31.117 29.762 -0.536 0.000 1.789 186 H HN 0.731 nan 8.280 nan 0.000 0.547 187 G N 0.687 109.464 108.800 -0.038 0.000 2.295 187 G HA2 -0.176 3.798 3.960 0.023 0.000 0.287 187 G HA3 -0.176 3.798 3.960 0.023 0.000 0.287 187 G C -0.634 174.163 174.900 -0.172 0.000 1.055 187 G CA 0.329 45.381 45.100 -0.080 0.000 0.922 187 G HN 0.642 nan 8.290 nan 0.000 0.503 188 V N -0.017 119.835 119.914 -0.104 0.000 2.487 188 V HA 0.445 4.579 4.120 0.023 0.000 0.298 188 V C 1.310 177.396 176.094 -0.013 0.000 1.028 188 V CA -0.082 62.157 62.300 -0.101 0.000 0.860 188 V CB 1.752 33.512 31.823 -0.104 0.000 0.991 188 V HN 0.386 nan 8.190 nan 0.000 0.427 189 K N 3.045 123.454 120.400 0.015 0.000 2.044 189 K HA 0.096 4.430 4.320 0.023 0.000 0.204 189 K C 0.305 176.920 176.600 0.026 0.000 1.049 189 K CA 1.044 57.350 56.287 0.032 0.000 0.945 189 K CB 0.226 32.755 32.500 0.049 0.000 0.724 189 K HN 0.527 nan 8.250 nan 0.000 0.440 190 K N 0.943 121.360 120.400 0.029 0.000 2.464 190 K HA 0.167 4.501 4.320 0.023 0.000 0.252 190 K C 0.434 177.056 176.600 0.038 0.000 1.000 190 K CA -0.412 55.893 56.287 0.030 0.000 0.951 190 K CB 2.184 34.700 32.500 0.026 0.000 1.183 190 K HN -0.146 nan 8.250 nan 0.000 0.445 191 V N 1.170 121.113 119.914 0.049 0.000 2.270 191 V HA -0.027 4.107 4.120 0.023 0.000 0.245 191 V C 0.959 177.106 176.094 0.089 0.000 1.043 191 V CA 1.454 63.800 62.300 0.076 0.000 1.014 191 V CB -0.227 31.671 31.823 0.125 0.000 0.645 191 V HN 0.921 nan 8.190 nan 0.000 0.447 192 G N -1.255 107.596 108.800 0.086 0.000 2.498 192 G HA2 0.483 4.456 3.960 0.023 0.000 0.301 192 G HA3 0.483 4.456 3.960 0.023 0.000 0.301 192 G C -1.346 173.617 174.900 0.105 0.000 1.577 192 G CA -0.808 44.358 45.100 0.109 0.000 0.868 192 G HN 0.124 nan 8.290 nan 0.000 0.599 193 L N 0.608 121.891 121.223 0.101 0.000 2.468 193 L HA 0.638 4.992 4.340 0.023 0.000 0.254 193 L C -0.111 176.840 176.870 0.136 0.000 1.171 193 L CA -0.626 54.273 54.840 0.099 0.000 0.809 193 L CB 1.290 43.393 42.059 0.073 0.000 1.155 193 L HN 0.566 nan 8.230 nan 0.000 0.473 194 D N 0.866 121.343 120.400 0.129 0.000 2.517 194 D HA 0.451 5.105 4.640 0.023 0.000 0.263 194 D C -0.498 175.865 176.300 0.105 0.000 1.233 194 D CA 0.109 54.197 54.000 0.147 0.000 0.849 194 D CB 0.682 41.598 40.800 0.193 0.000 1.261 194 D HN 0.750 nan 8.370 nan 0.000 0.516 195 G N 1.218 110.067 108.800 0.082 0.000 3.233 195 G HA2 -0.018 3.955 3.960 0.023 0.000 0.686 195 G HA3 -0.018 3.955 3.960 0.023 0.000 0.686 195 G C 0.754 175.683 174.900 0.050 0.000 1.153 195 G CA -0.102 45.034 45.100 0.060 0.000 0.853 195 G HN 0.639 nan 8.290 nan 0.000 0.582 196 S N -0.415 115.306 115.700 0.035 0.000 2.522 196 S HA 0.485 4.969 4.470 0.023 0.000 0.227 196 S C 1.256 175.867 174.600 0.019 0.000 0.986 196 S CA 1.489 59.703 58.200 0.023 0.000 0.929 196 S CB -0.032 63.175 63.200 0.011 0.000 0.769 196 S HN 2.390 nan 8.310 nan 0.000 0.529 197 S N -0.852 114.861 115.700 0.023 0.000 2.672 197 S HA 0.522 5.005 4.470 0.023 0.000 0.271 197 S C 0.439 175.053 174.600 0.024 0.000 1.171 197 S CA -0.244 57.967 58.200 0.019 0.000 0.817 197 S CB 0.766 63.972 63.200 0.010 0.000 1.150 197 S HN -0.044 nan 8.310 nan 0.000 0.478 198 S N 1.184 116.896 115.700 0.019 0.000 2.419 198 S HA -0.079 4.404 4.470 0.023 0.000 0.233 198 S C 1.841 176.448 174.600 0.012 0.000 1.016 198 S CA 1.657 59.868 58.200 0.017 0.000 0.974 198 S CB -0.616 62.590 63.200 0.010 0.000 0.786 198 S HN 0.920 nan 8.310 nan 0.000 0.492 199 S N 0.466 116.172 115.700 0.009 0.000 2.501 199 S HA 0.072 4.555 4.470 0.023 0.000 0.220 199 S C 0.557 175.163 174.600 0.010 0.000 0.997 199 S CA 0.046 58.249 58.200 0.006 0.000 0.919 199 S CB -0.148 63.054 63.200 0.002 0.000 0.778 199 S HN 0.295 nan 8.310 nan 0.000 0.523 200 D N 3.523 123.932 120.400 0.016 0.000 2.619 200 D HA 0.222 4.876 4.640 0.023 0.000 0.224 200 D C 0.031 176.348 176.300 0.027 0.000 1.133 200 D CA -0.001 54.011 54.000 0.020 0.000 1.017 200 D CB -0.144 40.670 40.800 0.022 0.000 1.077 200 D HN 0.477 nan 8.370 nan 0.000 0.503 201 T N -1.291 113.277 114.554 0.022 0.000 2.945 201 T HA 0.843 5.207 4.350 0.023 0.000 0.286 201 T C 0.677 175.389 174.700 0.020 0.000 1.025 201 T CA -0.125 61.990 62.100 0.026 0.000 1.039 201 T CB 2.104 70.984 68.868 0.019 0.000 1.068 201 T HN 0.359 nan 8.240 nan 0.000 0.497 202 G N 0.865 109.678 108.800 0.023 0.000 2.265 202 G HA2 0.326 4.300 3.960 0.023 0.000 0.246 202 G HA3 0.326 4.300 3.960 0.023 0.000 0.246 202 G C -0.989 173.916 174.900 0.009 0.000 1.299 202 G CA -0.446 44.659 45.100 0.007 0.000 1.117 202 G HN 1.049 nan 8.290 nan 0.000 0.485 203 R N -1.576 118.915 120.500 -0.014 0.000 3.337 203 R HA -0.137 4.217 4.340 0.023 0.000 0.490 203 R C -0.963 175.285 176.300 -0.086 0.000 0.830 203 R CA 0.823 56.907 56.100 -0.027 0.000 1.485 203 R CB -1.041 29.270 30.300 0.018 0.000 2.108 203 R HN 0.876 nan 8.270 nan 0.000 0.519 204 N N 1.053 119.650 118.700 -0.172 0.000 2.491 204 N HA 0.521 5.275 4.740 0.023 0.000 0.274 204 N C -1.038 174.341 175.510 -0.218 0.000 1.023 204 N CA -0.558 52.218 53.050 -0.457 0.000 0.902 204 N CB 1.382 39.286 38.487 -0.972 0.000 1.267 204 N HN 0.264 nan 8.380 nan 0.000 0.503 205 I N 0.956 121.557 120.570 0.052 0.000 2.569 205 I HA 0.445 4.629 4.170 0.023 0.000 0.296 205 I C -0.378 175.950 176.117 0.352 0.000 1.028 205 I CA -0.726 60.672 61.300 0.164 0.000 1.082 205 I CB 2.303 40.328 38.000 0.043 0.000 1.264 205 I HN 0.280 nan 8.210 nan 0.000 0.429 206 T N 4.335 118.997 114.554 0.179 0.000 2.792 206 T HA 0.503 4.866 4.350 0.023 0.000 0.280 206 T C -1.081 173.553 174.700 -0.110 0.000 0.990 206 T CA -0.441 61.767 62.100 0.181 0.000 0.960 206 T CB 0.586 69.534 68.868 0.133 0.000 0.939 206 T HN 0.199 nan 8.240 nan 0.000 0.439 207 Y N 3.546 123.917 120.300 0.118 0.000 2.345 207 Y HA 0.471 5.036 4.550 0.025 0.000 0.331 207 Y C 0.492 176.311 175.900 -0.134 0.000 0.959 207 Y CA -0.991 57.128 58.100 0.032 0.000 1.204 207 Y CB 0.674 39.218 38.460 0.140 0.000 1.135 207 Y HN 0.801 nan 8.280 nan 0.000 0.477 208 H N -1.456 117.448 119.070 -0.277 0.000 2.806 208 H HA 0.510 5.079 4.556 0.022 0.000 0.367 208 H C -0.593 174.422 175.328 -0.522 0.000 1.136 208 H CA -1.678 53.965 56.048 -0.675 0.000 1.178 208 H CB 0.891 29.825 29.762 -1.381 0.000 1.718 208 H HN 0.675 nan 8.280 nan 0.000 0.540 209 H N -0.461 118.315 119.070 -0.490 0.000 2.958 209 H HA -0.195 4.375 4.556 0.023 0.000 0.274 209 H C -0.585 174.421 175.328 -0.536 0.000 1.184 209 H CA 0.940 56.609 56.048 -0.631 0.000 1.143 209 H CB -1.515 27.469 29.762 -1.295 0.000 1.297 209 H HN 0.747 nan 8.280 nan 0.000 0.356 210 N N 0.647 119.149 118.700 -0.330 0.000 2.524 210 N HA 0.167 4.921 4.740 0.023 0.000 0.283 210 N C -0.500 174.841 175.510 -0.283 0.000 1.142 210 N CA -0.305 52.528 53.050 -0.361 0.000 0.984 210 N CB 1.100 39.251 38.487 -0.561 0.000 1.155 210 N HN 0.163 nan 8.380 nan 0.000 0.467 211 Y N 2.840 122.920 120.300 -0.367 0.000 2.402 211 Y HA 0.327 4.890 4.550 0.022 0.000 0.332 211 Y C -1.410 174.415 175.900 -0.125 0.000 0.960 211 Y CA -1.453 56.540 58.100 -0.178 0.000 1.228 211 Y CB -0.289 38.113 38.460 -0.096 0.000 1.120 211 Y HN 0.360 nan 8.280 nan 0.000 0.491 212 Y N 4.454 124.817 120.300 0.105 0.000 2.342 212 Y HA 0.425 4.990 4.550 0.024 0.000 0.334 212 Y C 0.118 176.012 175.900 -0.011 0.000 1.067 212 Y CA -0.616 57.484 58.100 0.001 0.000 1.128 212 Y CB 1.496 39.985 38.460 0.049 0.000 1.200 212 Y HN 0.636 nan 8.280 nan 0.000 0.464 213 N N 2.182 120.923 118.700 0.068 0.000 2.503 213 N HA 0.227 4.980 4.740 0.023 0.000 0.287 213 N C -1.831 173.722 175.510 0.071 0.000 1.096 213 N CA -0.470 52.610 53.050 0.050 0.000 0.936 213 N CB 1.029 39.447 38.487 -0.115 0.000 1.570 213 N HN 0.607 nan 8.380 nan 0.000 0.504 214 D N 1.724 122.180 120.400 0.092 0.000 2.848 214 D HA -0.149 4.505 4.640 0.023 0.000 0.245 214 D C -1.259 175.080 176.300 0.065 0.000 1.122 214 D CA 1.322 55.367 54.000 0.075 0.000 0.769 214 D CB -0.894 39.949 40.800 0.070 0.000 1.025 214 D HN 0.409 nan 8.370 nan 0.000 0.423 215 V N -0.662 119.295 119.914 0.072 0.000 2.823 215 V HA 0.665 4.798 4.120 0.023 0.000 0.312 215 V C 1.021 177.139 176.094 0.041 0.000 1.072 215 V CA -0.450 61.886 62.300 0.060 0.000 0.937 215 V CB 1.993 33.876 31.823 0.100 0.000 1.013 215 V HN 0.128 nan 8.190 nan 0.000 0.430 216 N N 2.162 120.880 118.700 0.029 0.000 2.278 216 N HA 0.484 5.238 4.740 0.023 0.000 0.181 216 N C 0.330 175.845 175.510 0.008 0.000 1.023 216 N CA 1.319 54.379 53.050 0.017 0.000 0.862 216 N CB 0.393 38.890 38.487 0.016 0.000 1.003 216 N HN 1.280 nan 8.380 nan 0.000 0.431 217 A N -1.355 121.473 122.820 0.013 0.000 2.493 217 A HA 0.666 5.000 4.320 0.023 0.000 0.300 217 A C -1.191 176.397 177.584 0.007 0.000 1.152 217 A CA -0.645 51.397 52.037 0.008 0.000 0.643 217 A CB 0.610 19.637 19.000 0.044 0.000 1.316 217 A HN 0.245 nan 8.150 nan 0.000 0.469 218 R N -0.777 119.726 120.500 0.005 0.000 2.958 218 R HA -0.116 4.238 4.340 0.023 0.000 0.277 218 R C -0.960 175.311 176.300 -0.047 0.000 0.940 218 R CA 0.886 56.989 56.100 0.004 0.000 0.664 218 R CB -2.274 28.048 30.300 0.037 0.000 1.551 218 R HN 0.564 nan 8.270 nan 0.000 0.455 219 L N 0.261 121.407 121.223 -0.128 0.000 3.100 219 L HA 0.367 4.721 4.340 0.023 0.000 0.259 219 L C -1.747 174.909 176.870 -0.358 0.000 1.316 219 L CA -1.441 53.246 54.840 -0.253 0.000 0.992 219 L CB 0.205 42.048 42.059 -0.360 0.000 1.390 219 L HN 0.155 nan 8.230 nan 0.000 0.550 220 P HA 0.205 nan 4.420 nan 0.000 0.292 220 P C -0.770 176.522 177.300 -0.014 0.000 1.304 220 P CA -0.748 62.275 63.100 -0.128 0.000 0.848 220 P CB 2.343 34.019 31.700 -0.040 0.000 1.260 221 L N 0.843 122.094 121.223 0.046 0.000 2.302 221 L HA 0.253 4.606 4.340 0.023 0.000 0.285 221 L C 0.417 177.348 176.870 0.101 0.000 1.090 221 L CA -0.390 54.497 54.840 0.079 0.000 0.866 221 L CB -0.219 41.895 42.059 0.091 0.000 1.244 221 L HN 0.378 nan 8.230 nan 0.000 0.435 222 Q N 5.639 125.505 119.800 0.111 0.000 2.267 222 Q HA 0.358 4.712 4.340 0.023 0.000 0.255 222 Q C -1.024 175.050 176.000 0.124 0.000 0.923 222 Q CA -0.564 55.320 55.803 0.136 0.000 0.925 222 Q CB 0.939 29.773 28.738 0.162 0.000 1.195 222 Q HN 0.612 nan 8.270 nan 0.000 0.417 223 R N 3.187 123.754 120.500 0.111 0.000 2.412 223 R HA 0.429 4.783 4.340 0.023 0.000 0.304 223 R C -0.090 176.256 176.300 0.077 0.000 1.066 223 R CA 0.103 56.256 56.100 0.087 0.000 0.923 223 R CB 1.487 31.830 30.300 0.071 0.000 1.156 223 R HN 1.045 nan 8.270 nan 0.000 0.513 224 G N 1.857 110.701 108.800 0.073 0.000 2.749 224 G HA2 -0.047 3.927 3.960 0.023 0.000 0.242 224 G HA3 -0.047 3.927 3.960 0.023 0.000 0.242 224 G C 0.386 175.326 174.900 0.066 0.000 1.364 224 G CA -0.231 44.903 45.100 0.056 0.000 0.888 224 G HN 1.055 nan 8.290 nan 0.000 0.566 225 G N -1.977 106.843 108.800 0.034 0.000 2.645 225 G HA2 0.160 4.133 3.960 0.023 0.000 0.246 225 G HA3 0.160 4.133 3.960 0.023 0.000 0.246 225 G C -0.028 174.903 174.900 0.053 0.000 1.322 225 G CA 0.322 45.433 45.100 0.018 0.000 0.898 225 G HN 1.714 nan 8.290 nan 0.000 0.573 226 L N -0.924 120.326 121.223 0.046 0.000 2.346 226 L HA 0.729 5.082 4.340 0.023 0.000 0.276 226 L C -0.076 177.000 176.870 0.344 0.000 1.006 226 L CA -1.168 53.786 54.840 0.191 0.000 0.817 226 L CB 2.120 44.190 42.059 0.018 0.000 1.272 226 L HN 0.492 nan 8.230 nan 0.000 0.421 227 V N 1.314 121.553 119.914 0.541 0.000 2.577 227 V HA 0.314 4.448 4.120 0.023 0.000 0.303 227 V C -0.875 175.548 176.094 0.548 0.000 1.042 227 V CA -0.476 62.141 62.300 0.527 0.000 0.872 227 V CB 1.972 34.055 31.823 0.434 0.000 0.998 227 V HN 0.729 nan 8.190 nan 0.000 0.423 228 H N 4.171 123.524 119.070 0.471 0.000 2.685 228 H HA 0.726 5.295 4.556 0.022 0.000 0.307 228 H C -0.353 175.178 175.328 0.338 0.000 1.017 228 H CA -0.587 55.624 56.048 0.272 0.000 1.237 228 H CB 1.294 31.247 29.762 0.319 0.000 1.409 228 H HN 0.787 nan 8.280 nan 0.000 0.488 229 A N 6.024 129.062 122.820 0.364 0.000 2.267 229 A HA 0.375 4.708 4.320 0.023 0.000 0.315 229 A C -1.497 176.210 177.584 0.206 0.000 1.297 229 A CA -0.605 51.595 52.037 0.272 0.000 0.865 229 A CB -0.234 18.951 19.000 0.307 0.000 1.165 229 A HN 0.732 nan 8.150 nan 0.000 0.513 230 Y N -0.102 120.139 120.300 -0.098 0.000 2.512 230 Y HA 0.572 5.136 4.550 0.022 0.000 0.348 230 Y C 0.116 175.900 175.900 -0.194 0.000 0.990 230 Y CA -1.274 56.756 58.100 -0.117 0.000 1.033 230 Y CB 0.951 39.292 38.460 -0.197 0.000 1.259 230 Y HN 0.777 nan 8.280 nan 0.000 0.461 231 N N 1.425 120.084 118.700 -0.068 0.000 2.725 231 N HA -0.262 4.491 4.740 0.023 0.000 0.249 231 N C -1.203 174.074 175.510 -0.389 0.000 1.103 231 N CA 0.594 53.457 53.050 -0.312 0.000 0.707 231 N CB -0.644 37.388 38.487 -0.759 0.000 1.043 231 N HN 0.694 nan 8.380 nan 0.000 0.553 232 N N 0.859 119.386 118.700 -0.288 0.000 2.492 232 N HA 0.396 5.150 4.740 0.023 0.000 0.289 232 N C -0.578 174.693 175.510 -0.398 0.000 1.133 232 N CA -0.370 52.448 53.050 -0.386 0.000 0.961 232 N CB 1.708 39.871 38.487 -0.540 0.000 1.186 232 N HN 0.075 nan 8.380 nan 0.000 0.493 233 L N 2.594 123.636 121.223 -0.303 0.000 2.294 233 L HA 0.373 4.727 4.340 0.023 0.000 0.283 233 L C -1.598 175.260 176.870 -0.020 0.000 1.015 233 L CA -0.594 54.177 54.840 -0.115 0.000 0.831 233 L CB -0.093 41.880 42.059 -0.142 0.000 1.217 233 L HN 0.359 nan 8.230 nan 0.000 0.420 234 Y N 3.419 123.773 120.300 0.091 0.000 2.417 234 Y HA 0.604 5.168 4.550 0.024 0.000 0.336 234 Y C 0.578 176.589 175.900 0.184 0.000 0.961 234 Y CA -0.596 57.562 58.100 0.096 0.000 1.215 234 Y CB 1.271 39.645 38.460 -0.142 0.000 1.120 234 Y HN 0.648 nan 8.280 nan 0.000 0.499 235 T N -0.072 114.698 114.554 0.361 0.000 2.876 235 T HA 0.390 4.753 4.350 0.023 0.000 0.289 235 T C -0.360 174.469 174.700 0.214 0.000 1.014 235 T CA -1.156 61.121 62.100 0.294 0.000 0.986 235 T CB 1.320 70.374 68.868 0.310 0.000 1.021 235 T HN 0.621 nan 8.240 nan 0.000 0.458 236 N N 1.004 119.798 118.700 0.157 0.000 2.708 236 N HA -0.127 4.627 4.740 0.023 0.000 0.255 236 N C -0.876 174.684 175.510 0.084 0.000 1.046 236 N CA 0.371 53.484 53.050 0.105 0.000 0.715 236 N CB -1.092 37.458 38.487 0.105 0.000 0.895 236 N HN 0.771 nan 8.380 nan 0.000 0.545 237 I N 1.010 121.615 120.570 0.058 0.000 2.297 237 I HA 0.075 4.258 4.170 0.023 0.000 0.291 237 I C 1.820 177.925 176.117 -0.019 0.000 1.033 237 I CA -0.269 61.044 61.300 0.021 0.000 1.253 237 I CB 1.193 39.190 38.000 -0.005 0.000 1.396 237 I HN 0.188 nan 8.210 nan 0.000 0.476 238 T N 0.580 115.130 114.554 -0.007 0.000 3.100 238 T HA 0.163 4.527 4.350 0.023 0.000 0.253 238 T C 1.179 175.862 174.700 -0.030 0.000 1.118 238 T CA 0.549 62.640 62.100 -0.015 0.000 1.058 238 T CB 0.397 69.270 68.868 0.008 0.000 0.953 238 T HN 0.714 nan 8.240 nan 0.000 0.515 239 G N 0.966 109.745 108.800 -0.035 0.000 2.619 239 G HA2 0.506 4.480 3.960 0.023 0.000 0.201 239 G HA3 0.506 4.480 3.960 0.023 0.000 0.201 239 G C 0.081 174.949 174.900 -0.054 0.000 1.188 239 G CA 0.311 45.396 45.100 -0.026 0.000 0.663 239 G HN 0.889 nan 8.290 nan 0.000 0.757 240 S N -1.639 114.024 115.700 -0.062 0.000 2.578 240 S HA 0.657 5.141 4.470 0.023 0.000 0.272 240 S C 0.115 174.646 174.600 -0.116 0.000 1.145 240 S CA 0.063 58.199 58.200 -0.106 0.000 0.835 240 S CB 1.265 64.423 63.200 -0.069 0.000 1.104 240 S HN 0.891 nan 8.310 nan 0.000 0.458 241 G N 0.253 108.950 108.800 -0.172 0.000 2.968 241 G HA2 0.510 4.483 3.960 0.023 0.000 0.206 241 G HA3 0.510 4.483 3.960 0.023 0.000 0.206 241 G C -0.658 174.130 174.900 -0.187 0.000 2.051 241 G CA -0.731 44.244 45.100 -0.207 0.000 0.773 241 G HN 0.637 nan 8.290 nan 0.000 0.741 242 L N 2.023 123.113 121.223 -0.222 0.000 2.385 242 L HA 0.291 4.645 4.340 0.023 0.000 0.281 242 L C -0.169 176.646 176.870 -0.092 0.000 1.106 242 L CA -0.243 54.507 54.840 -0.150 0.000 0.856 242 L CB 0.664 42.638 42.059 -0.143 0.000 1.186 242 L HN 0.250 nan 8.230 nan 0.000 0.453 243 N N 3.207 121.896 118.700 -0.018 0.000 2.609 243 N HA 0.207 4.961 4.740 0.023 0.000 0.234 243 N C -1.095 174.485 175.510 0.117 0.000 1.001 243 N CA -0.398 52.677 53.050 0.040 0.000 0.926 243 N CB 1.044 39.557 38.487 0.044 0.000 1.130 243 N HN 0.212 nan 8.380 nan 0.000 0.510 244 V N 4.678 124.711 119.914 0.198 0.000 2.372 244 V HA 0.378 4.512 4.120 0.023 0.000 0.261 244 V C 0.808 177.039 176.094 0.229 0.000 1.055 244 V CA -0.300 62.147 62.300 0.245 0.000 0.930 244 V CB -0.249 31.791 31.823 0.362 0.000 1.031 244 V HN 0.456 nan 8.190 nan 0.000 0.479 245 R N 2.623 123.225 120.500 0.170 0.000 2.923 245 R HA 0.552 4.905 4.340 0.023 0.000 0.252 245 R C -0.310 176.046 176.300 0.092 0.000 1.130 245 R CA -0.973 55.211 56.100 0.139 0.000 1.043 245 R CB 0.663 31.040 30.300 0.129 0.000 1.205 245 R HN 0.466 nan 8.270 nan 0.000 0.495 246 Q N 2.154 121.984 119.800 0.048 0.000 2.423 246 Q HA -0.298 4.056 4.340 0.023 0.000 0.332 246 Q C -0.809 175.202 176.000 0.019 0.000 1.355 246 Q CA 0.744 56.556 55.803 0.016 0.000 0.947 246 Q CB -1.682 27.070 28.738 0.023 0.000 1.189 246 Q HN 0.863 nan 8.270 nan 0.000 0.418 247 N N -2.942 115.769 118.700 0.018 0.000 2.714 247 N HA -0.190 4.563 4.740 0.023 0.000 0.250 247 N C 0.557 176.092 175.510 0.041 0.000 1.117 247 N CA 1.334 54.395 53.050 0.017 0.000 0.719 247 N CB -1.172 37.309 38.487 -0.010 0.000 1.081 247 N HN 0.619 nan 8.380 nan 0.000 0.557 248 G N -0.038 108.808 108.800 0.078 0.000 2.569 248 G HA2 0.356 4.330 3.960 0.023 0.000 0.249 248 G HA3 0.356 4.330 3.960 0.023 0.000 0.249 248 G C -0.036 174.947 174.900 0.138 0.000 1.216 248 G CA -0.195 44.969 45.100 0.108 0.000 0.845 248 G HN 0.225 nan 8.290 nan 0.000 0.568 249 Q N -0.724 119.187 119.800 0.185 0.000 2.337 249 Q HA 0.609 4.962 4.340 0.023 0.000 0.266 249 Q C -0.496 175.787 176.000 0.471 0.000 1.023 249 Q CA -0.682 55.288 55.803 0.277 0.000 0.829 249 Q CB 2.399 31.265 28.738 0.214 0.000 1.306 249 Q HN 0.710 nan 8.270 nan 0.000 0.449 250 A N 2.085 125.157 122.820 0.419 0.000 2.414 250 A HA 0.705 5.038 4.320 0.023 0.000 0.306 250 A C -1.804 175.770 177.584 -0.016 0.000 1.054 250 A CA -0.579 51.626 52.037 0.280 0.000 0.724 250 A CB 1.332 20.490 19.000 0.264 0.000 1.267 250 A HN 0.542 nan 8.150 nan 0.000 0.418 251 L N 2.938 123.908 121.223 -0.422 0.000 2.318 251 L HA 0.633 4.986 4.340 0.023 0.000 0.277 251 L C -1.205 175.642 176.870 -0.039 0.000 1.008 251 L CA -0.201 54.348 54.840 -0.484 0.000 0.846 251 L CB 0.546 41.888 42.059 -1.195 0.000 1.220 251 L HN 0.546 nan 8.230 nan 0.000 0.423 252 I N 5.776 126.377 120.570 0.053 0.000 2.347 252 I HA 0.339 4.523 4.170 0.023 0.000 0.283 252 I C -0.226 176.012 176.117 0.200 0.000 1.058 252 I CA -0.284 61.113 61.300 0.162 0.000 1.202 252 I CB 0.702 38.772 38.000 0.117 0.000 1.386 252 I HN 0.647 nan 8.210 nan 0.000 0.475 253 E N 5.873 126.223 120.200 0.250 0.000 2.248 253 E HA 0.383 4.746 4.350 0.023 0.000 0.267 253 E C -0.613 176.140 176.600 0.255 0.000 0.877 253 E CA -0.793 55.754 56.400 0.245 0.000 0.759 253 E CB 1.279 31.114 29.700 0.226 0.000 1.182 253 E HN 0.448 nan 8.360 nan 0.000 0.418 254 N N 1.992 120.828 118.700 0.227 0.000 2.738 254 N HA -0.161 4.593 4.740 0.023 0.000 0.249 254 N C -1.442 174.167 175.510 0.165 0.000 1.047 254 N CA 0.885 54.050 53.050 0.192 0.000 0.707 254 N CB -1.394 37.197 38.487 0.173 0.000 0.937 254 N HN 0.605 nan 8.380 nan 0.000 0.545 255 N N -0.459 118.349 118.700 0.180 0.000 2.459 255 N HA 0.410 5.164 4.740 0.023 0.000 0.288 255 N C -0.694 174.866 175.510 0.084 0.000 1.186 255 N CA -0.342 52.752 53.050 0.073 0.000 0.917 255 N CB 1.323 39.813 38.487 0.005 0.000 1.219 255 N HN 0.237 nan 8.380 nan 0.000 0.525 256 W N 2.528 123.716 121.300 -0.186 0.000 2.362 256 W HA 0.432 5.107 4.660 0.024 0.000 0.316 256 W C -1.851 174.573 176.519 -0.157 0.000 1.024 256 W CA -0.587 56.674 57.345 -0.140 0.000 1.270 256 W CB 0.233 29.614 29.460 -0.131 0.000 1.273 256 W HN 0.370 nan 8.180 nan 0.000 0.424 257 F N 3.829 123.624 119.950 -0.259 0.000 2.422 257 F HA 0.448 4.990 4.527 0.025 0.000 0.333 257 F C 0.213 175.883 175.800 -0.217 0.000 1.095 257 F CA -0.561 57.382 58.000 -0.095 0.000 1.038 257 F CB 1.819 40.706 39.000 -0.188 0.000 1.156 257 F HN 0.289 nan 8.300 nan 0.000 0.483 258 E N 1.829 122.169 120.200 0.233 0.000 2.388 258 E HA 0.219 4.582 4.350 0.023 0.000 0.289 258 E C -1.383 175.330 176.600 0.188 0.000 0.944 258 E CA -0.836 55.707 56.400 0.238 0.000 0.792 258 E CB 1.127 31.102 29.700 0.459 0.000 1.239 258 E HN 0.586 nan 8.360 nan 0.000 0.412 259 K N 0.739 121.212 120.400 0.121 0.000 3.689 259 K HA -0.189 4.145 4.320 0.023 0.000 0.276 259 K C -1.370 175.241 176.600 0.019 0.000 0.932 259 K CA 0.886 57.209 56.287 0.061 0.000 0.758 259 K CB -1.313 31.243 32.500 0.093 0.000 1.500 259 K HN 0.424 nan 8.250 nan 0.000 0.448 260 A N 1.727 124.506 122.820 -0.068 0.000 2.449 260 A HA 0.766 5.100 4.320 0.023 0.000 0.302 260 A C -0.336 177.063 177.584 -0.309 0.000 1.048 260 A CA -0.817 51.138 52.037 -0.136 0.000 0.708 260 A CB 1.152 20.096 19.000 -0.093 0.000 1.274 260 A HN 0.308 nan 8.150 nan 0.000 0.410 261 I N 1.856 122.248 120.570 -0.296 0.000 2.377 261 I HA 0.258 4.442 4.170 0.023 0.000 0.293 261 I C -0.199 175.637 176.117 -0.468 0.000 0.987 261 I CA -0.731 60.335 61.300 -0.389 0.000 1.185 261 I CB 1.273 39.139 38.000 -0.223 0.000 1.341 261 I HN 0.729 nan 8.210 nan 0.000 0.455 262 N N 5.334 123.598 118.700 -0.727 0.000 2.705 262 N HA -0.149 4.604 4.740 0.023 0.000 0.255 262 N C -1.710 173.491 175.510 -0.514 0.000 1.008 262 N CA 0.288 52.977 53.050 -0.602 0.000 0.742 262 N CB -0.812 37.553 38.487 -0.203 0.000 0.906 262 N HN 0.522 nan 8.380 nan 0.000 0.541 263 P HA -0.132 nan 4.420 nan 0.000 0.218 263 P C 0.329 177.398 177.300 -0.385 0.000 1.148 263 P CA 1.156 63.971 63.100 -0.476 0.000 0.822 263 P CB 0.499 31.824 31.700 -0.625 0.000 0.784 264 V N -0.928 118.793 119.914 -0.322 0.000 2.524 264 V HA 0.480 4.613 4.120 0.023 0.000 0.297 264 V C -0.100 175.739 176.094 -0.424 0.000 1.035 264 V CA -0.266 61.736 62.300 -0.495 0.000 0.867 264 V CB 1.810 33.096 31.823 -0.895 0.000 1.004 264 V HN 0.087 nan 8.190 nan 0.000 0.426 265 T N 2.318 116.682 114.554 -0.317 0.000 2.711 265 T HA 0.638 5.001 4.350 0.023 0.000 0.302 265 T C -1.516 173.287 174.700 0.171 0.000 1.373 265 T CA -0.202 61.874 62.100 -0.041 0.000 1.000 265 T CB 2.140 71.035 68.868 0.044 0.000 1.483 265 T HN 0.676 nan 8.240 nan 0.000 0.499 266 S N 0.850 116.706 115.700 0.260 0.000 2.571 266 S HA 0.616 5.100 4.470 0.023 0.000 0.238 266 S C -0.833 173.903 174.600 0.227 0.000 1.153 266 S CA -0.742 57.633 58.200 0.292 0.000 1.141 266 S CB -0.123 63.328 63.200 0.417 0.000 1.133 266 S HN 0.867 nan 8.310 nan 0.000 0.464 267 R N 2.277 122.802 120.500 0.041 0.000 2.817 267 R HA 0.669 5.023 4.340 0.023 0.000 0.268 267 R C -0.735 175.481 176.300 -0.140 0.000 1.027 267 R CA -0.862 55.181 56.100 -0.095 0.000 0.928 267 R CB 0.304 30.326 30.300 -0.465 0.000 1.228 267 R HN 0.358 nan 8.270 nan 0.000 0.469 268 Y N -2.200 118.196 120.300 0.160 0.000 4.504 268 Y HA -0.242 4.320 4.550 0.021 0.000 0.317 268 Y C 0.442 176.393 175.900 0.085 0.000 1.062 268 Y CA 1.192 59.352 58.100 0.099 0.000 1.641 268 Y CB -1.913 36.587 38.460 0.065 0.000 0.871 268 Y HN 0.776 nan 8.280 nan 0.000 0.404 269 D N -0.743 119.790 120.400 0.222 0.000 2.379 269 D HA 0.347 5.001 4.640 0.023 0.000 0.218 269 D C 2.215 178.555 176.300 0.067 0.000 1.006 269 D CA 1.803 55.869 54.000 0.110 0.000 0.893 269 D CB -0.049 40.778 40.800 0.044 0.000 1.019 269 D HN 0.505 nan 8.370 nan 0.000 0.503 270 G N 1.541 110.413 108.800 0.119 0.000 2.179 270 G HA2 -0.285 3.688 3.960 0.023 0.000 0.260 270 G HA3 -0.285 3.688 3.960 0.023 0.000 0.260 270 G C 0.348 175.165 174.900 -0.140 0.000 0.977 270 G CA 1.007 46.174 45.100 0.112 0.000 0.641 270 G HN 0.552 nan 8.290 nan 0.000 0.533 271 K N -2.150 117.986 120.400 -0.441 0.000 2.617 271 K HA 0.547 4.880 4.320 0.023 0.000 0.293 271 K C -0.102 176.029 176.600 -0.782 0.000 1.034 271 K CA -0.480 55.361 56.287 -0.743 0.000 0.884 271 K CB 0.111 32.416 32.500 -0.326 0.000 1.541 271 K HN 0.194 nan 8.250 nan 0.000 0.409 272 N N 0.231 118.546 118.700 -0.640 0.000 2.714 272 N HA -0.163 4.590 4.740 0.023 0.000 0.253 272 N C -1.174 174.172 175.510 -0.274 0.000 1.024 272 N CA 0.933 53.774 53.050 -0.348 0.000 0.726 272 N CB -1.407 36.969 38.487 -0.186 0.000 0.908 272 N HN 0.434 nan 8.380 nan 0.000 0.542 273 F N 0.552 120.486 119.950 -0.027 0.000 2.563 273 F HA 0.303 4.846 4.527 0.025 0.000 0.363 273 F C 2.012 177.777 175.800 -0.058 0.000 1.123 273 F CA 0.132 58.111 58.000 -0.035 0.000 1.307 273 F CB 0.210 39.164 39.000 -0.077 0.000 1.115 273 F HN 0.127 nan 8.300 nan 0.000 0.592 274 G N 0.648 109.554 108.800 0.176 0.000 2.588 274 G HA2 0.552 4.526 3.960 0.023 0.000 0.281 274 G HA3 0.552 4.526 3.960 0.023 0.000 0.281 274 G C -0.544 174.309 174.900 -0.078 0.000 1.236 274 G CA -0.337 44.818 45.100 0.090 0.000 0.969 274 G HN 0.783 nan 8.290 nan 0.000 0.504 275 T N -2.779 111.728 114.554 -0.077 0.000 2.916 275 T HA 0.703 5.067 4.350 0.023 0.000 0.292 275 T C -1.206 173.471 174.700 -0.039 0.000 1.064 275 T CA -0.854 61.060 62.100 -0.311 0.000 1.011 275 T CB 1.884 70.629 68.868 -0.205 0.000 1.152 275 T HN 1.021 nan 8.240 nan 0.000 0.510 276 W N -0.366 120.928 121.300 -0.010 0.000 3.033 276 W HA 0.751 5.424 4.660 0.022 0.000 0.336 276 W C -2.157 174.323 176.519 -0.065 0.000 1.173 276 W CA -1.443 55.878 57.345 -0.039 0.000 1.185 276 W CB 0.909 30.303 29.460 -0.111 0.000 1.425 276 W HN 0.508 nan 8.180 nan 0.000 0.536 277 V N 3.582 123.611 119.914 0.192 0.000 2.378 277 V HA 0.430 4.564 4.120 0.023 0.000 0.288 277 V C -0.284 175.843 176.094 0.057 0.000 1.016 277 V CA -0.901 61.453 62.300 0.090 0.000 0.840 277 V CB 1.013 32.870 31.823 0.057 0.000 0.994 277 V HN 0.561 nan 8.190 nan 0.000 0.431 278 L N 6.370 127.604 121.223 0.019 0.000 2.307 278 L HA 0.741 5.095 4.340 0.023 0.000 0.284 278 L C -0.183 176.720 176.870 0.056 0.000 1.023 278 L CA -0.407 54.407 54.840 -0.043 0.000 0.810 278 L CB 1.429 43.288 42.059 -0.334 0.000 1.231 278 L HN 0.737 nan 8.230 nan 0.000 0.423 279 K N 1.498 121.971 120.400 0.123 0.000 2.575 279 K HA 0.560 4.894 4.320 0.023 0.000 0.255 279 K C 0.125 176.831 176.600 0.178 0.000 0.953 279 K CA -0.288 56.086 56.287 0.144 0.000 0.840 279 K CB 1.718 34.278 32.500 0.100 0.000 1.303 279 K HN 0.601 nan 8.250 nan 0.000 0.438 280 G N 1.933 110.840 108.800 0.179 0.000 2.162 280 G HA2 -0.260 3.714 3.960 0.023 0.000 0.260 280 G HA3 -0.260 3.714 3.960 0.023 0.000 0.260 280 G C -0.437 174.579 174.900 0.192 0.000 0.976 280 G CA 0.173 45.373 45.100 0.166 0.000 0.655 280 G HN 0.703 nan 8.290 nan 0.000 0.533 281 N N 0.728 119.585 118.700 0.262 0.000 2.381 281 N HA 0.131 4.885 4.740 0.023 0.000 0.254 281 N C 1.621 177.183 175.510 0.088 0.000 1.264 281 N CA 0.139 53.350 53.050 0.269 0.000 0.942 281 N CB 0.220 39.028 38.487 0.536 0.000 1.190 281 N HN 0.414 nan 8.380 nan 0.000 0.495 282 N N 0.580 119.205 118.700 -0.124 0.000 2.289 282 N HA -0.117 4.637 4.740 0.023 0.000 0.184 282 N C 0.320 175.591 175.510 -0.398 0.000 1.016 282 N CA 0.931 53.698 53.050 -0.471 0.000 0.872 282 N CB 0.019 37.630 38.487 -1.460 0.000 0.973 282 N HN 0.484 nan 8.380 nan 0.000 0.433 283 I N 1.596 121.969 120.570 -0.328 0.000 2.325 283 I HA 0.081 4.265 4.170 0.023 0.000 0.291 283 I C 0.841 176.813 176.117 -0.242 0.000 1.019 283 I CA -0.256 60.786 61.300 -0.431 0.000 1.302 283 I CB 1.591 39.003 38.000 -0.980 0.000 1.401 283 I HN 0.129 nan 8.210 nan 0.000 0.485 284 T N 1.742 116.205 114.554 -0.152 0.000 2.959 284 T HA 0.244 4.607 4.350 0.023 0.000 0.254 284 T C 0.248 174.998 174.700 0.083 0.000 1.003 284 T CA -0.212 61.932 62.100 0.074 0.000 0.950 284 T CB 0.292 69.201 68.868 0.069 0.000 1.090 284 T HN 0.642 nan 8.240 nan 0.000 0.503 285 K N -0.058 120.263 120.400 -0.131 0.000 2.579 285 K HA 0.497 4.831 4.320 0.023 0.000 0.284 285 K C -3.056 173.254 176.600 -0.483 0.000 0.990 285 K CA -1.922 54.278 56.287 -0.146 0.000 0.880 285 K CB 1.038 33.480 32.500 -0.097 0.000 1.488 285 K HN -0.408 nan 8.250 nan 0.000 0.425 286 P HA -0.204 nan 4.420 nan 0.000 0.220 286 P C 0.952 177.737 177.300 -0.858 0.000 1.144 286 P CA 1.815 64.148 63.100 -1.278 0.000 0.800 286 P CB 0.019 31.332 31.700 -0.645 0.000 0.772 287 A N -0.098 122.463 122.820 -0.431 0.000 2.019 287 A HA -0.191 4.142 4.320 0.023 0.000 0.219 287 A C 1.784 179.243 177.584 -0.208 0.000 1.164 287 A CA 1.691 53.581 52.037 -0.245 0.000 0.644 287 A CB -1.059 17.848 19.000 -0.156 0.000 0.805 287 A HN 0.122 nan 8.150 nan 0.000 0.449 288 D N -0.788 119.468 120.400 -0.241 0.000 2.347 288 D HA -0.035 4.619 4.640 0.023 0.000 0.215 288 D C 1.245 177.580 176.300 0.059 0.000 0.976 288 D CA 0.332 54.273 54.000 -0.100 0.000 0.884 288 D CB -0.287 40.506 40.800 -0.012 0.000 0.915 288 D HN 0.384 nan 8.370 nan 0.000 0.526 289 F N 2.161 122.056 119.950 -0.092 0.000 2.091 289 F HA -0.196 4.341 4.527 0.017 0.000 0.299 289 F C 2.725 178.486 175.800 -0.066 0.000 1.103 289 F CA 0.906 58.870 58.000 -0.060 0.000 1.228 289 F CB -1.409 37.615 39.000 0.040 0.000 0.984 289 F HN -0.008 nan 8.300 nan 0.000 0.477 290 S N -1.284 114.486 115.700 0.116 0.000 2.402 290 S HA -0.143 4.340 4.470 0.023 0.000 0.229 290 S C 1.894 176.445 174.600 -0.082 0.000 1.021 290 S CA 1.484 59.696 58.200 0.018 0.000 0.974 290 S CB -1.181 62.020 63.200 0.002 0.000 0.800 290 S HN 0.356 nan 8.310 nan 0.000 0.484 291 T N 0.879 115.311 114.554 -0.204 0.000 2.788 291 T HA -0.031 4.332 4.350 0.023 0.000 0.268 291 T C 0.581 174.936 174.700 -0.574 0.000 1.044 291 T CA 1.336 63.157 62.100 -0.466 0.000 1.139 291 T CB -0.403 68.001 68.868 -0.773 0.000 0.867 291 T HN 0.640 nan 8.240 nan 0.000 0.454 292 Y N 0.660 120.943 120.300 -0.029 0.000 2.636 292 Y HA 0.436 4.999 4.550 0.021 0.000 0.260 292 Y C 0.933 176.814 175.900 -0.031 0.000 1.177 292 Y CA -1.092 56.987 58.100 -0.034 0.000 1.209 292 Y CB -0.312 38.065 38.460 -0.138 0.000 1.166 292 Y HN -0.042 nan 8.280 nan 0.000 0.531 293 S N 1.346 117.079 115.700 0.055 0.000 3.608 293 S HA -0.133 4.350 4.470 0.023 0.000 0.382 293 S C -0.328 174.228 174.600 -0.073 0.000 0.945 293 S CA 0.161 58.365 58.200 0.006 0.000 1.256 293 S CB -1.534 61.681 63.200 0.025 0.000 0.913 293 S HN 0.227 nan 8.310 nan 0.000 0.518 294 I N 1.997 122.485 120.570 -0.138 0.000 2.331 294 I HA 0.402 4.586 4.170 0.023 0.000 0.292 294 I C 0.937 176.766 176.117 -0.481 0.000 0.998 294 I CA 0.076 61.123 61.300 -0.421 0.000 1.267 294 I CB 1.046 38.674 38.000 -0.620 0.000 1.386 294 I HN 0.165 nan 8.210 nan 0.000 0.476 295 T N 5.486 119.672 114.554 -0.612 0.000 2.885 295 T HA 0.570 4.934 4.350 0.023 0.000 0.285 295 T C -1.024 173.235 174.700 -0.735 0.000 1.019 295 T CA -0.433 61.396 62.100 -0.451 0.000 1.010 295 T CB 1.345 70.065 68.868 -0.246 0.000 1.022 295 T HN 0.385 nan 8.240 nan 0.000 0.466 296 W N 1.326 122.546 121.300 -0.132 0.000 2.819 296 W HA 0.588 5.252 4.660 0.006 0.000 0.337 296 W C 0.174 176.640 176.519 -0.089 0.000 1.077 296 W CA -0.740 56.531 57.345 -0.123 0.000 1.226 296 W CB 1.795 31.199 29.460 -0.093 0.000 1.419 296 W HN 0.760 nan 8.180 nan 0.000 0.502 297 T N -0.745 113.883 114.554 0.125 0.000 2.906 297 T HA 0.869 5.232 4.350 0.023 0.000 0.295 297 T C -0.268 174.348 174.700 -0.140 0.000 1.075 297 T CA -0.819 61.281 62.100 0.001 0.000 1.005 297 T CB 1.666 70.504 68.868 -0.050 0.000 1.136 297 T HN 0.609 nan 8.240 nan 0.000 0.498 298 A N 1.013 123.706 122.820 -0.212 0.000 2.257 298 A HA 0.788 5.122 4.320 0.023 0.000 0.290 298 A C -0.243 176.963 177.584 -0.629 0.000 1.201 298 A CA -0.392 51.300 52.037 -0.575 0.000 0.863 298 A CB 0.263 19.186 19.000 -0.128 0.000 1.256 298 A HN 1.029 nan 8.150 nan 0.000 0.506 299 D N -3.378 116.580 120.400 -0.736 0.000 2.596 299 D HA 0.413 5.066 4.640 0.023 0.000 0.234 299 D C 1.026 177.329 176.300 0.005 0.000 1.181 299 D CA 0.364 54.205 54.000 -0.265 0.000 0.856 299 D CB 1.479 42.138 40.800 -0.235 0.000 1.498 299 D HN 0.480 nan 8.370 nan 0.000 0.446 300 T N -0.846 113.749 114.554 0.070 0.000 3.007 300 T HA 0.036 4.400 4.350 0.023 0.000 0.270 300 T C 0.802 175.589 174.700 0.144 0.000 1.107 300 T CA 0.862 63.022 62.100 0.099 0.000 1.118 300 T CB -0.028 68.886 68.868 0.078 0.000 0.889 300 T HN 0.184 nan 8.240 nan 0.000 0.506 301 K N 1.258 121.774 120.400 0.194 0.000 2.281 301 K HA 0.502 4.836 4.320 0.023 0.000 0.242 301 K C -2.952 173.843 176.600 0.326 0.000 0.971 301 K CA -2.898 53.519 56.287 0.217 0.000 0.834 301 K CB 1.595 34.217 32.500 0.203 0.000 1.181 301 K HN -0.090 nan 8.250 nan 0.000 0.435 302 P HA -0.086 nan 4.420 nan 0.000 0.263 302 P C -1.505 176.028 177.300 0.387 0.000 1.175 302 P CA 0.648 63.906 63.100 0.262 0.000 0.761 302 P CB 0.099 31.975 31.700 0.293 0.000 0.794 303 Y N 0.217 120.538 120.300 0.036 0.000 2.655 303 Y HA 0.770 5.333 4.550 0.022 0.000 0.336 303 Y C -1.671 173.964 175.900 -0.442 0.000 1.154 303 Y CA -1.539 56.499 58.100 -0.104 0.000 1.055 303 Y CB 0.771 39.207 38.460 -0.040 0.000 1.295 303 Y HN 0.036 nan 8.280 nan 0.000 0.465 304 V N 2.231 121.921 119.914 -0.373 0.000 2.569 304 V HA 0.394 4.528 4.120 0.023 0.000 0.301 304 V C -0.938 175.231 176.094 0.125 0.000 1.044 304 V CA -0.875 61.221 62.300 -0.341 0.000 0.874 304 V CB 1.333 32.834 31.823 -0.535 0.000 1.002 304 V HN 0.911 nan 8.190 nan 0.000 0.424 305 N N 1.967 120.718 118.700 0.085 0.000 2.477 305 N HA 0.680 5.434 4.740 0.023 0.000 0.284 305 N C 0.222 175.656 175.510 -0.128 0.000 1.182 305 N CA -0.449 52.602 53.050 0.002 0.000 0.949 305 N CB 1.845 40.234 38.487 -0.163 0.000 1.204 305 N HN 0.767 nan 8.380 nan 0.000 0.526 306 A N 0.790 123.354 122.820 -0.427 0.000 3.012 306 A HA 0.089 4.423 4.320 0.023 0.000 0.295 306 A C 0.211 177.550 177.584 -0.408 0.000 1.338 306 A CA -0.420 51.468 52.037 -0.249 0.000 0.981 306 A CB -0.611 18.074 19.000 -0.525 0.000 1.091 306 A HN 0.774 nan 8.150 nan 0.000 0.602 307 D N -0.640 119.262 120.400 -0.830 0.000 2.350 307 D HA -0.091 4.563 4.640 0.023 0.000 0.216 307 D C 1.247 177.566 176.300 0.032 0.000 0.968 307 D CA 1.444 55.034 54.000 -0.683 0.000 0.894 307 D CB -0.252 40.019 40.800 -0.882 0.000 0.909 307 D HN 0.262 nan 8.370 nan 0.000 0.520 308 S N -1.097 114.619 115.700 0.026 0.000 2.503 308 S HA -0.016 4.467 4.470 0.023 0.000 0.217 308 S C 0.371 175.100 174.600 0.215 0.000 0.999 308 S CA -0.346 57.896 58.200 0.070 0.000 0.914 308 S CB -0.522 62.689 63.200 0.017 0.000 0.782 308 S HN 0.443 nan 8.310 nan 0.000 0.520 309 W N 3.677 125.024 121.300 0.079 0.000 6.486 309 W HA -0.272 4.401 4.660 0.021 0.000 0.411 309 W C -0.688 175.889 176.519 0.098 0.000 1.595 309 W CA 1.157 58.575 57.345 0.122 0.000 1.075 309 W CB -1.822 27.735 29.460 0.161 0.000 2.798 309 W HN 0.333 nan 8.180 nan 0.000 1.534 310 T N -1.102 113.484 114.554 0.052 0.000 2.907 310 T HA 0.601 4.964 4.350 0.023 0.000 0.292 310 T C 0.199 174.920 174.700 0.035 0.000 1.043 310 T CA -0.626 61.492 62.100 0.031 0.000 1.003 310 T CB 1.796 70.682 68.868 0.030 0.000 1.084 310 T HN 0.033 nan 8.240 nan 0.000 0.483 311 S N 1.562 117.266 115.700 0.007 0.000 2.549 311 S HA 0.319 4.803 4.470 0.023 0.000 0.283 311 S C 1.446 175.970 174.600 -0.127 0.000 1.320 311 S CA -0.173 58.022 58.200 -0.008 0.000 1.058 311 S CB 0.662 63.862 63.200 -0.000 0.000 0.882 311 S HN 0.989 nan 8.310 nan 0.000 0.498 312 T N -0.416 113.943 114.554 -0.324 0.000 3.085 312 T HA 0.526 4.889 4.350 0.023 0.000 0.264 312 T C 0.665 175.189 174.700 -0.294 0.000 1.019 312 T CA 0.129 61.989 62.100 -0.401 0.000 0.910 312 T CB 0.167 68.579 68.868 -0.760 0.000 1.059 312 T HN 0.721 nan 8.240 nan 0.000 0.542 313 G N 0.868 109.555 108.800 -0.189 0.000 2.578 313 G HA2 0.557 4.531 3.960 0.023 0.000 0.302 313 G HA3 0.557 4.531 3.960 0.023 0.000 0.302 313 G C -0.904 173.983 174.900 -0.023 0.000 1.243 313 G CA -0.059 44.980 45.100 -0.102 0.000 0.843 313 G HN 0.584 nan 8.290 nan 0.000 0.486 314 T N -2.754 111.813 114.554 0.021 0.000 2.883 314 T HA 0.812 5.176 4.350 0.023 0.000 0.284 314 T C -1.486 173.320 174.700 0.177 0.000 1.041 314 T CA -0.798 61.345 62.100 0.072 0.000 1.007 314 T CB 2.409 71.295 68.868 0.029 0.000 1.220 314 T HN 1.032 nan 8.240 nan 0.000 0.552 315 F N 0.993 120.939 119.950 -0.006 0.000 2.615 315 F HA 0.598 5.139 4.527 0.023 0.000 0.312 315 F C -2.623 173.172 175.800 -0.009 0.000 1.119 315 F CA -1.753 56.248 58.000 0.001 0.000 0.979 315 F CB 1.367 40.369 39.000 0.002 0.000 1.266 315 F HN 0.549 nan 8.300 nan 0.000 0.444 316 P HA 0.206 nan 4.420 nan 0.000 0.271 316 P C -0.826 176.430 177.300 -0.074 0.000 1.233 316 P CA -0.347 62.618 63.100 -0.226 0.000 0.789 316 P CB 0.359 31.870 31.700 -0.314 0.000 0.951 317 T N -1.669 112.867 114.554 -0.030 0.000 2.871 317 T HA 0.099 4.462 4.350 0.023 0.000 0.296 317 T C 0.316 175.006 174.700 -0.016 0.000 0.998 317 T CA -0.722 61.378 62.100 -0.000 0.000 1.162 317 T CB -0.339 68.523 68.868 -0.010 0.000 0.947 317 T HN 0.119 nan 8.240 nan 0.000 0.536 318 V N 4.302 124.188 119.914 -0.047 0.000 2.458 318 V HA 0.221 4.355 4.120 0.023 0.000 0.287 318 V C 1.720 177.648 176.094 -0.277 0.000 1.009 318 V CA 0.365 62.518 62.300 -0.244 0.000 1.091 318 V CB -0.504 31.035 31.823 -0.473 0.000 0.960 318 V HN 1.191 nan 8.190 nan 0.000 0.476 319 A N 5.560 128.271 122.820 -0.181 0.000 2.259 319 A HA 0.051 4.385 4.320 0.023 0.000 0.212 319 A C 0.613 178.220 177.584 0.038 0.000 1.178 319 A CA 0.936 52.971 52.037 -0.004 0.000 0.734 319 A CB -0.542 18.576 19.000 0.197 0.000 0.774 319 A HN 0.951 nan 8.150 nan 0.000 0.481 320 Y N -4.063 116.243 120.300 0.009 0.000 2.669 320 Y HA 0.727 5.290 4.550 0.022 0.000 0.335 320 Y C -0.747 175.217 175.900 0.106 0.000 1.116 320 Y CA -2.558 55.556 58.100 0.023 0.000 1.081 320 Y CB 0.299 38.734 38.460 -0.041 0.000 1.297 320 Y HN -0.093 nan 8.280 nan 0.000 0.484 321 N N 1.001 119.889 118.700 0.313 0.000 2.472 321 N HA 0.411 5.165 4.740 0.023 0.000 0.277 321 N C -1.542 174.187 175.510 0.365 0.000 1.081 321 N CA -0.353 52.833 53.050 0.225 0.000 0.973 321 N CB 0.638 39.193 38.487 0.113 0.000 1.105 321 N HN 0.713 nan 8.380 nan 0.000 0.470 322 Y N -1.804 118.516 120.300 0.033 0.000 2.592 322 Y HA 0.613 5.177 4.550 0.022 0.000 0.334 322 Y C -1.323 174.535 175.900 -0.071 0.000 1.136 322 Y CA -1.556 56.541 58.100 -0.005 0.000 1.042 322 Y CB 0.691 39.098 38.460 -0.089 0.000 1.325 322 Y HN 0.364 nan 8.280 nan 0.000 0.457 323 S N 2.658 118.269 115.700 -0.149 0.000 2.746 323 S HA 0.614 5.098 4.470 0.023 0.000 0.273 323 S C -3.177 171.427 174.600 0.007 0.000 1.172 323 S CA -1.101 56.980 58.200 -0.197 0.000 1.116 323 S CB 1.315 64.463 63.200 -0.087 0.000 1.057 323 S HN 0.696 nan 8.310 nan 0.000 0.483 324 P HA 0.381 nan 4.420 nan 0.000 0.278 324 P C 0.463 177.830 177.300 0.111 0.000 1.238 324 P CA -0.452 62.744 63.100 0.159 0.000 0.794 324 P CB 1.227 33.023 31.700 0.160 0.000 0.955 325 V N 0.016 120.016 119.914 0.144 0.000 3.369 325 V HA 0.541 4.675 4.120 0.023 0.000 0.309 325 V C 0.615 176.762 176.094 0.089 0.000 1.069 325 V CA -0.692 61.665 62.300 0.095 0.000 1.042 325 V CB 0.345 32.221 31.823 0.088 0.000 1.192 325 V HN 0.738 nan 8.190 nan 0.000 0.447 326 S N 0.221 115.968 115.700 0.078 0.000 2.603 326 S HA 0.535 5.018 4.470 0.023 0.000 0.268 326 S C 1.240 175.913 174.600 0.121 0.000 1.317 326 S CA -0.043 58.215 58.200 0.098 0.000 1.012 326 S CB 1.036 64.291 63.200 0.092 0.000 0.926 326 S HN 1.749 nan 8.310 nan 0.000 0.539 327 A N 0.946 123.869 122.820 0.172 0.000 1.978 327 A HA -0.137 4.197 4.320 0.023 0.000 0.220 327 A C 2.209 180.012 177.584 0.365 0.000 1.170 327 A CA 1.923 54.121 52.037 0.268 0.000 0.636 327 A CB -1.072 18.094 19.000 0.276 0.000 0.810 327 A HN 0.882 nan 8.150 nan 0.000 0.448 328 Q N -0.584 119.385 119.800 0.283 0.000 2.119 328 Q HA -0.140 4.214 4.340 0.023 0.000 0.201 328 Q C 2.049 178.029 176.000 -0.032 0.000 0.972 328 Q CA 1.963 57.866 55.803 0.167 0.000 0.847 328 Q CB -1.070 27.770 28.738 0.170 0.000 0.903 328 Q HN 0.611 nan 8.270 nan 0.000 0.433 329 c N -0.664 117.943 118.600 0.011 0.000 2.440 329 c HA -0.042 4.542 4.570 0.023 0.000 0.278 329 c C 2.628 176.674 174.090 -0.073 0.000 1.295 329 c CA 1.076 57.388 56.329 -0.028 0.000 1.738 329 c CB -1.206 41.307 42.510 0.006 0.000 1.987 329 c HN 0.581 nan 8.230 nan 0.000 0.492 330 V N 0.653 120.533 119.914 -0.058 0.000 2.427 330 V HA -0.090 4.043 4.120 0.023 0.000 0.248 330 V C 2.492 178.440 176.094 -0.244 0.000 1.051 330 V CA 2.659 64.897 62.300 -0.105 0.000 1.048 330 V CB -0.971 30.808 31.823 -0.073 0.000 0.666 330 V HN 0.498 nan 8.190 nan 0.000 0.456 331 K N 1.075 121.246 120.400 -0.382 0.000 2.026 331 K HA -0.162 4.171 4.320 0.023 0.000 0.208 331 K C 1.784 178.084 176.600 -0.499 0.000 1.048 331 K CA 2.332 58.179 56.287 -0.733 0.000 0.929 331 K CB -0.794 30.777 32.500 -1.548 0.000 0.713 331 K HN 0.612 nan 8.250 nan 0.000 0.439 332 D N -0.206 119.989 120.400 -0.342 0.000 2.103 332 D HA -0.078 4.576 4.640 0.023 0.000 0.199 332 D C 1.616 177.828 176.300 -0.147 0.000 0.978 332 D CA 1.193 55.063 54.000 -0.216 0.000 0.829 332 D CB 0.067 40.786 40.800 -0.134 0.000 0.981 332 D HN 0.065 nan 8.370 nan 0.000 0.464 333 K N -0.085 120.256 120.400 -0.099 0.000 2.313 333 K HA 0.140 4.473 4.320 0.023 0.000 0.197 333 K C 1.686 178.330 176.600 0.074 0.000 1.061 333 K CA -0.202 56.095 56.287 0.017 0.000 0.980 333 K CB -0.459 32.081 32.500 0.067 0.000 0.888 333 K HN -0.070 nan 8.250 nan 0.000 0.502 334 L N 1.992 123.189 121.223 -0.044 0.000 2.034 334 L HA -0.178 4.176 4.340 0.023 0.000 0.217 334 L C -1.275 175.568 176.870 -0.046 0.000 1.077 334 L CA 2.131 56.959 54.840 -0.019 0.000 0.769 334 L CB -1.144 40.827 42.059 -0.147 0.000 0.890 334 L HN 0.111 nan 8.230 nan 0.000 0.435 335 P HA -0.113 nan 4.420 nan 0.000 0.220 335 P C 1.290 178.512 177.300 -0.131 0.000 1.144 335 P CA 1.720 64.631 63.100 -0.314 0.000 0.800 335 P CB -0.320 31.129 31.700 -0.418 0.000 0.772 336 G N -3.267 105.504 108.800 -0.048 0.000 2.985 336 G HA2 -0.114 3.860 3.960 0.023 0.000 0.209 336 G HA3 -0.114 3.860 3.960 0.023 0.000 0.209 336 G C 0.652 175.410 174.900 -0.236 0.000 1.165 336 G CA 0.212 45.227 45.100 -0.141 0.000 0.776 336 G HN 0.255 nan 8.290 nan 0.000 0.541 337 Y N 0.118 120.435 120.300 0.028 0.000 2.483 337 Y HA 0.519 5.083 4.550 0.022 0.000 0.258 337 Y C 1.678 177.714 175.900 0.227 0.000 1.083 337 Y CA -0.477 57.695 58.100 0.120 0.000 1.283 337 Y CB 0.472 39.048 38.460 0.194 0.000 1.178 337 Y HN 0.178 nan 8.280 nan 0.000 0.515 338 A N 0.615 123.618 122.820 0.305 0.000 2.327 338 A HA 0.636 4.969 4.320 0.023 0.000 0.283 338 A C 0.912 178.599 177.584 0.172 0.000 1.127 338 A CA 0.513 52.685 52.037 0.225 0.000 0.810 338 A CB -0.362 18.733 19.000 0.158 0.000 1.066 338 A HN 0.610 nan 8.150 nan 0.000 0.492 339 G N -0.650 108.261 108.800 0.185 0.000 2.548 339 G HA2 0.268 4.241 3.960 0.023 0.000 0.208 339 G HA3 0.268 4.241 3.960 0.023 0.000 0.208 339 G C 0.029 175.031 174.900 0.170 0.000 1.308 339 G CA 0.076 45.290 45.100 0.190 0.000 0.924 339 G HN 2.289 nan 8.290 nan 0.000 0.540 340 V N -1.769 118.212 119.914 0.110 0.000 2.997 340 V HA 0.821 4.954 4.120 0.023 0.000 0.311 340 V C 1.787 177.889 176.094 0.013 0.000 1.066 340 V CA 0.769 63.102 62.300 0.054 0.000 1.039 340 V CB 0.799 32.649 31.823 0.045 0.000 1.081 340 V HN 3.059 nan 8.190 nan 0.000 0.467 341 G N 1.816 110.603 108.800 -0.023 0.000 2.168 341 G HA2 -0.226 3.748 3.960 0.023 0.000 0.257 341 G HA3 -0.226 3.748 3.960 0.023 0.000 0.257 341 G C 0.459 175.312 174.900 -0.078 0.000 0.997 341 G CA 0.544 45.616 45.100 -0.048 0.000 0.708 341 G HN 0.807 nan 8.290 nan 0.000 0.520 342 K N 0.056 120.398 120.400 -0.097 0.000 2.372 342 K HA 0.187 4.520 4.320 0.023 0.000 0.200 342 K C 1.045 177.519 176.600 -0.210 0.000 1.022 342 K CA 0.005 56.206 56.287 -0.144 0.000 1.125 342 K CB -0.145 32.302 32.500 -0.089 0.000 0.855 342 K HN 0.577 nan 8.250 nan 0.000 0.524 343 N N 1.190 119.770 118.700 -0.200 0.000 2.725 343 N HA -0.197 4.557 4.740 0.023 0.000 0.249 343 N C -0.607 174.712 175.510 -0.318 0.000 1.103 343 N CA 0.684 53.609 53.050 -0.207 0.000 0.707 343 N CB -1.472 36.925 38.487 -0.148 0.000 1.043 343 N HN 0.241 nan 8.380 nan 0.000 0.553 344 L N -4.442 116.439 121.223 -0.569 0.000 4.001 344 L HA -0.314 4.040 4.340 0.023 0.000 0.413 344 L C 0.702 177.115 176.870 -0.761 0.000 1.185 344 L CA 0.577 54.781 54.840 -1.061 0.000 0.963 344 L CB -2.488 39.240 42.059 -0.553 0.000 1.976 344 L HN 0.460 nan 8.230 nan 0.000 0.939 345 A N 0.475 123.029 122.820 -0.445 0.000 2.498 345 A HA 0.513 4.846 4.320 0.023 0.000 0.239 345 A C 0.950 178.530 177.584 -0.007 0.000 1.068 345 A CA 0.865 52.827 52.037 -0.125 0.000 0.766 345 A CB 0.235 19.181 19.000 -0.090 0.000 1.003 345 A HN 0.422 nan 8.150 nan 0.000 0.497 346 T N 0.281 114.849 114.554 0.024 0.000 2.856 346 T HA 0.519 4.882 4.350 0.023 0.000 0.283 346 T C -0.443 174.183 174.700 -0.124 0.000 1.008 346 T CA -0.736 61.277 62.100 -0.145 0.000 0.997 346 T CB 1.153 69.972 68.868 -0.082 0.000 0.992 346 T HN 0.656 nan 8.240 nan 0.000 0.454 347 L N 3.060 124.085 121.223 -0.330 0.000 2.325 347 L HA 0.530 4.884 4.340 0.023 0.000 0.284 347 L C 0.331 177.088 176.870 -0.188 0.000 1.089 347 L CA 0.503 54.963 54.840 -0.634 0.000 0.836 347 L CB 0.384 42.112 42.059 -0.551 0.000 1.184 347 L HN 1.014 nan 8.230 nan 0.000 0.444 348 T N 1.588 116.060 114.554 -0.137 0.000 2.918 348 T HA 0.331 4.694 4.350 0.023 0.000 0.286 348 T C 1.266 175.960 174.700 -0.011 0.000 1.026 348 T CA 0.049 62.138 62.100 -0.018 0.000 1.031 348 T CB 1.233 70.106 68.868 0.009 0.000 1.046 348 T HN 0.772 nan 8.240 nan 0.000 0.479 349 S N 2.104 117.815 115.700 0.020 0.000 2.440 349 S HA -0.126 4.357 4.470 0.023 0.000 0.238 349 S C 1.898 176.507 174.600 0.015 0.000 1.010 349 S CA 1.695 59.906 58.200 0.019 0.000 0.972 349 S CB -0.898 62.316 63.200 0.024 0.000 0.774 349 S HN 0.815 nan 8.310 nan 0.000 0.501 350 T N 2.428 116.991 114.554 0.016 0.000 2.788 350 T HA 0.072 4.436 4.350 0.023 0.000 0.268 350 T C 1.895 176.611 174.700 0.025 0.000 1.044 350 T CA 1.343 63.455 62.100 0.021 0.000 1.139 350 T CB -0.503 68.380 68.868 0.024 0.000 0.867 350 T HN 0.660 nan 8.240 nan 0.000 0.454 351 A N -0.282 122.553 122.820 0.025 0.000 2.251 351 A HA 0.162 4.495 4.320 0.023 0.000 0.209 351 A C 2.336 179.939 177.584 0.033 0.000 1.187 351 A CA 0.111 52.176 52.037 0.046 0.000 0.823 351 A CB -0.839 18.215 19.000 0.090 0.000 0.846 351 A HN 0.594 nan 8.150 nan 0.000 0.486 352 c N -0.714 117.895 118.600 0.015 0.000 2.500 352 c HA 0.508 5.091 4.570 0.023 0.000 0.279 352 c C 1.462 175.562 174.090 0.016 0.000 1.288 352 c CA 1.403 57.739 56.329 0.012 0.000 1.710 352 c CB -0.483 42.034 42.510 0.012 0.000 2.052 352 c HN 0.842 nan 8.230 nan 0.000 0.488 353 K N 0.000 120.411 120.400 0.018 0.000 2.780 353 K HA 0.000 4.334 4.320 0.023 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543