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 1o8e_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 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 T N -2.224 112.333 114.554 0.006 0.000 3.085 2 T HA 0.309 4.671 4.350 0.020 0.000 0.264 2 T C -0.110 174.514 174.700 -0.127 0.000 1.019 2 T CA 0.558 62.640 62.100 -0.030 0.000 0.910 2 T CB -0.391 68.468 68.868 -0.014 0.000 1.059 2 T HN 0.501 nan 8.240 nan 0.000 0.542 3 D N 2.909 123.245 120.400 -0.106 0.000 2.412 3 D HA 0.218 4.870 4.640 0.020 0.000 0.257 3 D C 1.401 177.469 176.300 -0.388 0.000 1.217 3 D CA 0.744 54.652 54.000 -0.155 0.000 0.897 3 D CB 1.222 42.000 40.800 -0.036 0.000 1.132 3 D HN 0.453 nan 8.370 nan 0.000 0.493 4 T N -0.166 114.044 114.554 -0.574 0.000 2.959 4 T HA 0.310 4.672 4.350 0.020 0.000 0.254 4 T C 1.479 176.011 174.700 -0.280 0.000 1.003 4 T CA 0.318 61.766 62.100 -1.087 0.000 0.950 4 T CB 0.487 68.442 68.868 -1.521 0.000 1.090 4 T HN 0.483 nan 8.240 nan 0.000 0.503 5 G N 0.175 108.858 108.800 -0.196 0.000 2.157 5 G HA2 0.166 4.137 3.960 0.020 0.000 0.239 5 G HA3 0.166 4.137 3.960 0.020 0.000 0.239 5 G C 0.396 175.030 174.900 -0.443 0.000 0.982 5 G CA -0.219 44.793 45.100 -0.148 0.000 0.650 5 G HN 1.240 nan 8.290 nan 0.000 0.527 6 G N -2.201 106.168 108.800 -0.718 0.000 2.870 6 G HA2 0.575 4.547 3.960 0.020 0.000 0.299 6 G HA3 0.575 4.547 3.960 0.020 0.000 0.299 6 G C 0.360 174.526 174.900 -1.224 0.000 1.324 6 G CA 0.164 44.560 45.100 -1.173 0.000 0.808 6 G HN 0.086 nan 8.290 nan 0.000 0.535 7 Y N 0.684 120.639 120.300 -0.575 0.000 2.151 7 Y HA 0.103 4.664 4.550 0.019 0.000 0.284 7 Y C 2.459 178.286 175.900 -0.122 0.000 1.166 7 Y CA 1.446 59.455 58.100 -0.152 0.000 1.163 7 Y CB -0.400 38.083 38.460 0.039 0.000 0.974 7 Y HN 0.488 nan 8.280 nan 0.000 0.511 8 A N 0.514 123.321 122.820 -0.022 0.000 2.477 8 A HA 0.520 4.851 4.320 0.020 0.000 0.246 8 A C 0.099 177.603 177.584 -0.133 0.000 1.078 8 A CA 0.194 52.203 52.037 -0.046 0.000 0.770 8 A CB -0.330 18.644 19.000 -0.043 0.000 1.011 8 A HN 0.335 nan 8.150 nan 0.000 0.494 9 A N 2.690 125.475 122.820 -0.059 0.000 2.360 9 A HA 0.694 5.026 4.320 0.020 0.000 0.309 9 A C -0.108 177.458 177.584 -0.030 0.000 1.311 9 A CA 0.048 52.043 52.037 -0.069 0.000 0.805 9 A CB 0.778 19.770 19.000 -0.014 0.000 1.144 9 A HN 1.387 nan 8.150 nan 0.000 0.486 10 T N 0.374 114.900 114.554 -0.046 0.000 2.886 10 T HA 0.547 4.909 4.350 0.020 0.000 0.330 10 T C 0.009 174.761 174.700 0.086 0.000 1.488 10 T CA 0.517 62.640 62.100 0.039 0.000 1.054 10 T CB 1.398 70.317 68.868 0.085 0.000 1.348 10 T HN 1.327 nan 8.240 nan 0.000 0.489 11 A N 1.694 124.584 122.820 0.118 0.000 2.470 11 A HA 0.702 5.034 4.320 0.020 0.000 0.251 11 A C 1.530 179.217 177.584 0.172 0.000 1.245 11 A CA 1.073 53.202 52.037 0.154 0.000 0.932 11 A CB -0.913 18.155 19.000 0.113 0.000 1.037 11 A HN 2.026 nan 8.150 nan 0.000 0.522 12 G N 0.077 108.981 108.800 0.173 0.000 2.622 12 G HA2 -0.198 3.774 3.960 0.020 0.000 0.307 12 G HA3 -0.198 3.774 3.960 0.020 0.000 0.307 12 G C 1.231 176.222 174.900 0.152 0.000 1.226 12 G CA 0.306 45.507 45.100 0.168 0.000 0.997 12 G HN 1.359 nan 8.290 nan 0.000 0.551 13 G N 0.258 109.143 108.800 0.142 0.000 2.985 13 G HA2 0.159 4.131 3.960 0.020 0.000 0.209 13 G HA3 0.159 4.131 3.960 0.020 0.000 0.209 13 G C 0.849 175.822 174.900 0.122 0.000 1.165 13 G CA 0.901 46.088 45.100 0.145 0.000 0.776 13 G HN 0.737 nan 8.290 nan 0.000 0.541 14 N N 1.254 120.021 118.700 0.112 0.000 3.254 14 N HA 0.138 4.890 4.740 0.020 0.000 0.308 14 N C 0.026 175.590 175.510 0.089 0.000 1.281 14 N CA -0.012 53.095 53.050 0.094 0.000 1.212 14 N CB 0.181 38.724 38.487 0.093 0.000 1.478 14 N HN 0.157 nan 8.380 nan 0.000 0.548 15 V N -1.974 117.994 119.914 0.089 0.000 3.145 15 V HA 0.502 4.634 4.120 0.020 0.000 0.311 15 V C 0.737 176.873 176.094 0.070 0.000 1.238 15 V CA -0.965 61.382 62.300 0.078 0.000 1.066 15 V CB 0.866 32.738 31.823 0.083 0.000 1.144 15 V HN 0.076 nan 8.190 nan 0.000 0.465 16 T N 0.723 115.313 114.554 0.060 0.000 2.928 16 T HA 0.443 4.805 4.350 0.020 0.000 0.305 16 T C 1.171 175.906 174.700 0.059 0.000 1.035 16 T CA 1.468 63.599 62.100 0.051 0.000 1.145 16 T CB -0.305 68.588 68.868 0.042 0.000 0.963 16 T HN 2.688 nan 8.240 nan 0.000 0.545 17 G N 2.846 111.675 108.800 0.048 0.000 2.198 17 G HA2 -0.037 3.935 3.960 0.020 0.000 0.260 17 G HA3 -0.037 3.935 3.960 0.020 0.000 0.260 17 G C 0.211 175.152 174.900 0.068 0.000 1.025 17 G CA 0.116 45.245 45.100 0.048 0.000 0.769 17 G HN 1.257 nan 8.290 nan 0.000 0.507 18 A N -0.708 122.155 122.820 0.072 0.000 2.354 18 A HA 0.738 5.070 4.320 0.020 0.000 0.269 18 A C 0.475 178.091 177.584 0.053 0.000 1.109 18 A CA -0.052 52.047 52.037 0.102 0.000 0.800 18 A CB 1.284 20.347 19.000 0.104 0.000 1.045 18 A HN 1.122 nan 8.150 nan 0.000 0.489 19 V N 2.255 122.211 119.914 0.070 0.000 2.407 19 V HA 0.315 4.447 4.120 0.020 0.000 0.278 19 V C 0.559 176.679 176.094 0.042 0.000 1.037 19 V CA -0.165 62.125 62.300 -0.017 0.000 0.900 19 V CB 1.438 33.162 31.823 -0.165 0.000 0.983 19 V HN 0.851 nan 8.190 nan 0.000 0.459 20 S N 5.432 121.139 115.700 0.013 0.000 2.422 20 S HA 0.516 4.998 4.470 0.020 0.000 0.298 20 S C -0.282 174.329 174.600 0.019 0.000 1.118 20 S CA -0.680 57.534 58.200 0.023 0.000 1.083 20 S CB 0.205 63.413 63.200 0.013 0.000 0.971 20 S HN 0.544 nan 8.310 nan 0.000 0.478 21 K N 2.356 122.775 120.400 0.032 0.000 2.371 21 K HA 0.465 4.797 4.320 0.020 0.000 0.251 21 K C -0.699 175.918 176.600 0.029 0.000 0.934 21 K CA -0.631 55.673 56.287 0.029 0.000 0.798 21 K CB 1.965 34.491 32.500 0.043 0.000 1.204 21 K HN 0.370 nan 8.250 nan 0.000 0.427 22 T N 1.285 115.852 114.554 0.021 0.000 2.758 22 T HA 0.491 4.852 4.350 0.020 0.000 0.285 22 T C -0.465 174.252 174.700 0.028 0.000 0.981 22 T CA -0.568 61.543 62.100 0.019 0.000 0.965 22 T CB 1.084 69.951 68.868 -0.002 0.000 0.927 22 T HN 0.534 nan 8.240 nan 0.000 0.448 23 A N 2.592 125.450 122.820 0.062 0.000 2.249 23 A HA 0.536 4.868 4.320 0.020 0.000 0.314 23 A C 1.323 178.952 177.584 0.074 0.000 1.290 23 A CA -0.694 51.404 52.037 0.102 0.000 0.893 23 A CB 0.287 19.399 19.000 0.186 0.000 1.165 23 A HN 0.871 nan 8.150 nan 0.000 0.530 24 T N -0.825 113.744 114.554 0.025 0.000 3.129 24 T HA 0.322 4.684 4.350 0.020 0.000 0.251 24 T C 0.607 175.319 174.700 0.020 0.000 1.117 24 T CA 0.707 62.780 62.100 -0.044 0.000 1.034 24 T CB -0.641 68.206 68.868 -0.036 0.000 0.968 24 T HN 1.405 nan 8.240 nan 0.000 0.526 25 S N -0.796 115.004 115.700 0.166 0.000 2.636 25 S HA 0.461 4.943 4.470 0.020 0.000 0.268 25 S C 0.659 175.343 174.600 0.140 0.000 1.159 25 S CA -0.715 57.618 58.200 0.223 0.000 0.815 25 S CB 1.060 64.294 63.200 0.057 0.000 1.130 25 S HN 0.055 nan 8.310 nan 0.000 0.471 26 M N 0.388 119.884 119.600 -0.174 0.000 2.117 26 M HA -0.101 4.391 4.480 0.020 0.000 0.262 26 M C 2.097 178.161 176.300 -0.393 0.000 1.065 26 M CA 2.121 56.982 55.300 -0.733 0.000 1.114 26 M CB -0.463 31.335 32.600 -1.337 0.000 1.361 26 M HN 0.895 nan 8.290 nan 0.000 0.408 27 Q N 0.811 120.469 119.800 -0.236 0.000 2.170 27 Q HA -0.196 4.156 4.340 0.020 0.000 0.203 27 Q C 1.238 177.180 176.000 -0.096 0.000 0.976 27 Q CA 2.079 57.792 55.803 -0.150 0.000 0.858 27 Q CB -0.337 28.343 28.738 -0.097 0.000 0.907 27 Q HN 0.523 nan 8.270 nan 0.000 0.433 28 D N -0.663 119.703 120.400 -0.057 0.000 2.144 28 D HA -0.098 4.554 4.640 0.020 0.000 0.199 28 D C 1.647 177.933 176.300 -0.024 0.000 0.984 28 D CA 1.017 55.007 54.000 -0.016 0.000 0.834 28 D CB -0.045 40.771 40.800 0.026 0.000 0.955 28 D HN 0.368 nan 8.370 nan 0.000 0.465 29 I N -0.067 120.473 120.570 -0.050 0.000 2.252 29 I HA -0.198 3.983 4.170 0.020 0.000 0.245 29 I C 2.288 178.344 176.117 -0.101 0.000 1.102 29 I CA 0.497 61.756 61.300 -0.069 0.000 1.385 29 I CB -0.217 37.717 38.000 -0.112 0.000 1.064 29 I HN -0.099 nan 8.210 nan 0.000 0.414 30 V N 1.391 121.227 119.914 -0.131 0.000 2.332 30 V HA -0.308 3.824 4.120 0.020 0.000 0.248 30 V C 1.974 178.027 176.094 -0.068 0.000 1.055 30 V CA 2.382 64.615 62.300 -0.111 0.000 1.038 30 V CB -1.029 30.718 31.823 -0.127 0.000 0.651 30 V HN 0.485 nan 8.190 nan 0.000 0.450 31 N N -0.174 118.494 118.700 -0.052 0.000 2.188 31 N HA -0.065 4.687 4.740 0.020 0.000 0.184 31 N C 1.823 177.329 175.510 -0.008 0.000 1.018 31 N CA 1.184 54.220 53.050 -0.024 0.000 0.858 31 N CB -0.159 38.319 38.487 -0.016 0.000 0.989 31 N HN 0.419 nan 8.380 nan 0.000 0.426 32 I N 0.972 121.534 120.570 -0.013 0.000 2.252 32 I HA -0.212 3.970 4.170 0.020 0.000 0.245 32 I C 1.912 178.023 176.117 -0.010 0.000 1.102 32 I CA 1.030 62.336 61.300 0.010 0.000 1.385 32 I CB -0.136 37.868 38.000 0.007 0.000 1.064 32 I HN 0.144 nan 8.210 nan 0.000 0.414 33 I N 0.427 120.952 120.570 -0.075 0.000 2.439 33 I HA -0.263 3.919 4.170 0.020 0.000 0.251 33 I C 1.986 178.075 176.117 -0.047 0.000 1.139 33 I CA 1.434 62.648 61.300 -0.145 0.000 1.438 33 I CB -0.345 37.531 38.000 -0.206 0.000 1.085 33 I HN 0.237 nan 8.210 nan 0.000 0.427 34 D N 0.841 121.232 120.400 -0.016 0.000 2.149 34 D HA -0.083 4.569 4.640 0.020 0.000 0.201 34 D C 2.222 178.540 176.300 0.031 0.000 0.972 34 D CA 1.117 55.125 54.000 0.014 0.000 0.835 34 D CB 0.184 40.988 40.800 0.007 0.000 0.966 34 D HN 0.261 nan 8.370 nan 0.000 0.476 35 A N 0.424 123.270 122.820 0.043 0.000 1.930 35 A HA 0.085 4.417 4.320 0.020 0.000 0.217 35 A C 2.224 179.864 177.584 0.094 0.000 1.175 35 A CA 1.509 53.594 52.037 0.080 0.000 0.627 35 A CB -0.797 18.266 19.000 0.104 0.000 0.815 35 A HN 0.274 nan 8.150 nan 0.000 0.443 36 A N -0.428 122.420 122.820 0.047 0.000 2.259 36 A HA -0.069 4.263 4.320 0.020 0.000 0.212 36 A C 2.003 179.459 177.584 -0.213 0.000 1.178 36 A CA 0.956 52.868 52.037 -0.209 0.000 0.734 36 A CB -0.416 18.513 19.000 -0.119 0.000 0.774 36 A HN 0.554 nan 8.150 nan 0.000 0.481 37 R N -1.092 119.389 120.500 -0.032 0.000 2.280 37 R HA 0.283 4.635 4.340 0.020 0.000 0.195 37 R C -0.299 175.984 176.300 -0.029 0.000 0.935 37 R CA 0.058 56.147 56.100 -0.018 0.000 1.033 37 R CB -0.005 30.317 30.300 0.036 0.000 0.964 37 R HN 0.406 nan 8.270 nan 0.000 0.489 38 L N 1.576 122.800 121.223 0.002 0.000 2.344 38 L HA 0.245 4.597 4.340 0.020 0.000 0.272 38 L C 0.067 176.984 176.870 0.077 0.000 1.035 38 L CA -1.085 53.776 54.840 0.036 0.000 0.807 38 L CB 1.166 43.257 42.059 0.053 0.000 1.237 38 L HN 0.003 nan 8.230 nan 0.000 0.442 39 D N 1.188 121.630 120.400 0.071 0.000 2.496 39 D HA 0.263 4.915 4.640 0.020 0.000 0.283 39 D C 1.000 177.357 176.300 0.095 0.000 1.214 39 D CA -0.177 53.882 54.000 0.098 0.000 1.089 39 D CB 0.440 41.279 40.800 0.064 0.000 1.141 39 D HN 0.471 nan 8.370 nan 0.000 0.580 40 A N -0.533 122.335 122.820 0.079 0.000 1.978 40 A HA -0.203 4.129 4.320 0.020 0.000 0.220 40 A C 1.630 179.241 177.584 0.044 0.000 1.170 40 A CA 1.378 53.450 52.037 0.058 0.000 0.636 40 A CB -0.805 18.221 19.000 0.043 0.000 0.810 40 A HN 0.555 nan 8.150 nan 0.000 0.448 41 N N -1.135 117.588 118.700 0.039 0.000 2.422 41 N HA 0.126 4.878 4.740 0.020 0.000 0.181 41 N C 1.162 176.691 175.510 0.031 0.000 1.080 41 N CA 1.091 54.159 53.050 0.030 0.000 0.893 41 N CB 0.236 38.738 38.487 0.025 0.000 0.973 41 N HN 0.693 nan 8.380 nan 0.000 0.456 42 G N 0.859 109.682 108.800 0.038 0.000 2.144 42 G HA2 -0.245 3.727 3.960 0.020 0.000 0.218 42 G HA3 -0.245 3.727 3.960 0.020 0.000 0.218 42 G C -0.197 174.720 174.900 0.029 0.000 0.988 42 G CA -0.300 44.821 45.100 0.036 0.000 0.659 42 G HN 0.286 nan 8.290 nan 0.000 0.522 43 K N 0.772 121.188 120.400 0.027 0.000 2.172 43 K HA 0.437 4.769 4.320 0.020 0.000 0.276 43 K C 0.437 177.046 176.600 0.016 0.000 1.013 43 K CA -0.599 55.699 56.287 0.019 0.000 0.913 43 K CB 1.213 33.723 32.500 0.016 0.000 1.055 43 K HN 0.135 nan 8.250 nan 0.000 0.461 44 K N 1.651 122.056 120.400 0.009 0.000 2.412 44 K HA 0.108 4.440 4.320 0.020 0.000 0.281 44 K C -0.496 176.096 176.600 -0.012 0.000 1.027 44 K CA -0.202 56.084 56.287 -0.000 0.000 0.989 44 K CB 0.699 33.200 32.500 0.001 0.000 0.935 44 K HN 0.214 nan 8.250 nan 0.000 0.475 45 V N 3.832 123.727 119.914 -0.031 0.000 2.384 45 V HA 0.114 4.246 4.120 0.020 0.000 0.287 45 V C -0.057 175.989 176.094 -0.080 0.000 1.020 45 V CA -1.000 61.270 62.300 -0.050 0.000 0.850 45 V CB 1.315 33.102 31.823 -0.060 0.000 0.987 45 V HN 0.602 nan 8.190 nan 0.000 0.436 46 K N 3.543 123.902 120.400 -0.069 0.000 2.472 46 K HA 0.382 4.714 4.320 0.020 0.000 0.280 46 K C 1.165 177.683 176.600 -0.137 0.000 1.028 46 K CA 1.363 57.603 56.287 -0.078 0.000 1.045 46 K CB 0.001 32.470 32.500 -0.052 0.000 0.902 46 K HN 1.110 nan 8.250 nan 0.000 0.478 47 G N 2.123 110.821 108.800 -0.170 0.000 2.179 47 G HA2 -0.104 3.868 3.960 0.020 0.000 0.260 47 G HA3 -0.104 3.868 3.960 0.020 0.000 0.260 47 G C 0.605 175.123 174.900 -0.638 0.000 0.977 47 G CA 0.197 45.119 45.100 -0.296 0.000 0.641 47 G HN 1.571 nan 8.290 nan 0.000 0.533 48 G N -2.148 106.350 108.800 -0.502 0.000 2.650 48 G HA2 0.457 4.429 3.960 0.020 0.000 0.686 48 G HA3 0.457 4.429 3.960 0.020 0.000 0.686 48 G C 0.599 175.260 174.900 -0.399 0.000 1.205 48 G CA 0.741 45.459 45.100 -0.637 0.000 0.781 48 G HN 1.833 nan 8.290 nan 0.000 0.648 49 A N 0.410 123.012 122.820 -0.363 0.000 2.081 49 A HA 0.648 4.980 4.320 0.020 0.000 0.214 49 A C 0.678 178.224 177.584 -0.062 0.000 1.158 49 A CA 2.237 54.149 52.037 -0.208 0.000 0.724 49 A CB -0.096 18.826 19.000 -0.130 0.000 0.826 49 A HN 2.172 nan 8.150 nan 0.000 0.463 50 Y N -4.956 115.373 120.300 0.049 0.000 2.713 50 Y HA 0.662 5.223 4.550 0.020 0.000 0.335 50 Y C -3.574 172.428 175.900 0.170 0.000 1.222 50 Y CA -3.697 54.450 58.100 0.078 0.000 1.061 50 Y CB 0.010 38.520 38.460 0.083 0.000 1.314 50 Y HN -0.208 nan 8.280 nan 0.000 0.453 51 P HA 0.417 nan 4.420 nan 0.000 0.275 51 P C -1.039 176.492 177.300 0.386 0.000 1.228 51 P CA -0.094 63.210 63.100 0.339 0.000 0.786 51 P CB 0.979 32.808 31.700 0.216 0.000 0.927 52 L N 2.085 123.493 121.223 0.309 0.000 2.381 52 L HA 0.568 4.920 4.340 0.020 0.000 0.268 52 L C -0.872 176.063 176.870 0.109 0.000 0.997 52 L CA -1.027 53.928 54.840 0.191 0.000 0.818 52 L CB 2.365 44.460 42.059 0.059 0.000 1.310 52 L HN 0.027 nan 8.230 nan 0.000 0.416 53 V N 4.454 124.419 119.914 0.085 0.000 2.439 53 V HA 0.391 4.523 4.120 0.020 0.000 0.277 53 V C -0.214 175.906 176.094 0.044 0.000 1.008 53 V CA -0.267 62.069 62.300 0.060 0.000 0.846 53 V CB 1.512 33.370 31.823 0.059 0.000 1.031 53 V HN 0.486 nan 8.190 nan 0.000 0.441 54 I N 3.367 123.956 120.570 0.032 0.000 2.315 54 I HA 0.373 4.554 4.170 0.020 0.000 0.291 54 I C 0.362 176.513 176.117 0.057 0.000 1.006 54 I CA -0.025 61.298 61.300 0.038 0.000 1.265 54 I CB 1.705 39.718 38.000 0.022 0.000 1.387 54 I HN 0.425 nan 8.210 nan 0.000 0.475 55 T N 5.889 120.478 114.554 0.059 0.000 2.781 55 T HA 0.170 4.532 4.350 0.020 0.000 0.305 55 T C -0.530 174.231 174.700 0.102 0.000 1.001 55 T CA -0.222 61.916 62.100 0.063 0.000 0.950 55 T CB -0.067 68.816 68.868 0.025 0.000 0.955 55 T HN 0.272 nan 8.240 nan 0.000 0.471 56 Y N 4.006 124.311 120.300 0.007 0.000 2.436 56 Y HA 0.321 4.882 4.550 0.020 0.000 0.343 56 Y C 1.363 177.275 175.900 0.019 0.000 1.008 56 Y CA -0.680 57.435 58.100 0.026 0.000 1.241 56 Y CB 0.604 39.096 38.460 0.054 0.000 1.153 56 Y HN 0.669 nan 8.280 nan 0.000 0.521 57 T N 1.506 115.769 114.554 -0.485 0.000 3.092 57 T HA 0.357 4.719 4.350 0.020 0.000 0.258 57 T C 0.827 175.157 174.700 -0.618 0.000 1.031 57 T CA 0.059 61.897 62.100 -0.436 0.000 0.925 57 T CB -0.314 68.431 68.868 -0.205 0.000 1.036 57 T HN 0.750 nan 8.240 nan 0.000 0.544 58 G N 1.250 109.302 108.800 -1.247 0.000 2.606 58 G HA2 0.399 4.371 3.960 0.020 0.000 0.252 58 G HA3 0.399 4.371 3.960 0.020 0.000 0.252 58 G C -0.625 174.045 174.900 -0.384 0.000 1.206 58 G CA -0.615 44.062 45.100 -0.705 0.000 0.861 58 G HN 0.415 nan 8.290 nan 0.000 0.561 59 N N -0.051 118.616 118.700 -0.055 0.000 2.454 59 N HA 0.133 4.885 4.740 0.020 0.000 0.291 59 N C -0.743 174.826 175.510 0.098 0.000 1.079 59 N CA -0.340 52.732 53.050 0.036 0.000 0.893 59 N CB 1.876 40.358 38.487 -0.009 0.000 1.512 59 N HN 0.549 nan 8.380 nan 0.000 0.497 60 E N 2.197 122.478 120.200 0.136 0.000 2.815 60 E HA 0.105 4.466 4.350 0.020 0.000 0.211 60 E C -0.306 176.345 176.600 0.084 0.000 1.004 60 E CA -0.391 56.081 56.400 0.122 0.000 1.173 60 E CB 0.604 30.405 29.700 0.169 0.000 1.163 60 E HN 0.487 nan 8.360 nan 0.000 0.449 61 D N 0.708 121.151 120.400 0.072 0.000 2.182 61 D HA -0.125 4.527 4.640 0.020 0.000 0.201 61 D C 1.683 178.010 176.300 0.045 0.000 0.986 61 D CA 1.084 55.123 54.000 0.065 0.000 0.847 61 D CB 0.146 40.979 40.800 0.055 0.000 0.942 61 D HN 0.073 nan 8.370 nan 0.000 0.467 62 S N 0.413 116.134 115.700 0.036 0.000 2.368 62 S HA -0.092 4.389 4.470 0.020 0.000 0.225 62 S C 2.220 176.830 174.600 0.016 0.000 1.030 62 S CA 0.607 58.819 58.200 0.021 0.000 0.999 62 S CB -0.205 63.007 63.200 0.020 0.000 0.844 62 S HN 0.270 nan 8.310 nan 0.000 0.459 63 L N 0.790 122.031 121.223 0.030 0.000 2.109 63 L HA 0.017 4.369 4.340 0.020 0.000 0.207 63 L C 2.165 179.045 176.870 0.018 0.000 1.086 63 L CA 0.933 55.790 54.840 0.029 0.000 0.760 63 L CB -0.545 41.545 42.059 0.052 0.000 0.910 63 L HN 0.280 nan 8.230 nan 0.000 0.437 64 I N -0.204 120.382 120.570 0.027 0.000 2.353 64 I HA -0.215 3.967 4.170 0.020 0.000 0.248 64 I C 2.086 178.159 176.117 -0.073 0.000 1.119 64 I CA 0.836 62.150 61.300 0.022 0.000 1.417 64 I CB -0.403 37.657 38.000 0.100 0.000 1.078 64 I HN 0.313 nan 8.210 nan 0.000 0.421 65 N N 1.413 120.088 118.700 -0.041 0.000 2.142 65 N HA -0.099 4.652 4.740 0.020 0.000 0.186 65 N C 1.954 177.399 175.510 -0.107 0.000 1.023 65 N CA 1.598 54.601 53.050 -0.078 0.000 0.852 65 N CB -0.380 38.092 38.487 -0.026 0.000 0.998 65 N HN 0.330 nan 8.380 nan 0.000 0.424 66 A N 0.897 123.679 122.820 -0.064 0.000 1.933 66 A HA 0.056 4.388 4.320 0.020 0.000 0.218 66 A C 2.316 179.860 177.584 -0.067 0.000 1.175 66 A CA 1.830 53.836 52.037 -0.052 0.000 0.628 66 A CB -0.698 18.289 19.000 -0.022 0.000 0.814 66 A HN 0.313 nan 8.150 nan 0.000 0.444 67 A N -0.351 122.422 122.820 -0.079 0.000 1.968 67 A HA 0.269 4.600 4.320 0.020 0.000 0.217 67 A C 2.413 179.894 177.584 -0.170 0.000 1.169 67 A CA 1.707 53.720 52.037 -0.039 0.000 0.638 67 A CB -0.775 18.267 19.000 0.070 0.000 0.812 67 A HN 0.974 nan 8.150 nan 0.000 0.446 68 A N -0.239 122.268 122.820 -0.521 0.000 1.968 68 A HA 0.287 4.619 4.320 0.020 0.000 0.217 68 A C 2.349 179.786 177.584 -0.245 0.000 1.169 68 A CA 1.554 53.140 52.037 -0.750 0.000 0.638 68 A CB -0.726 17.697 19.000 -0.962 0.000 0.812 68 A HN 0.966 nan 8.150 nan 0.000 0.446 69 A N -0.872 121.854 122.820 -0.157 0.000 2.067 69 A HA -0.010 4.322 4.320 0.020 0.000 0.219 69 A C 1.071 178.637 177.584 -0.030 0.000 1.158 69 A CA 1.487 53.481 52.037 -0.072 0.000 0.661 69 A CB -0.228 18.737 19.000 -0.057 0.000 0.801 69 A HN 0.465 nan 8.150 nan 0.000 0.452 70 N N -0.696 117.996 118.700 -0.014 0.000 2.732 70 N HA 0.132 4.883 4.740 0.020 0.000 0.235 70 N C 0.458 176.005 175.510 0.063 0.000 1.466 70 N CA -0.117 52.943 53.050 0.018 0.000 0.751 70 N CB -0.148 38.338 38.487 -0.002 0.000 1.317 70 N HN 0.315 nan 8.380 nan 0.000 0.525 71 I N -2.162 118.488 120.570 0.134 0.000 2.423 71 I HA -0.141 4.041 4.170 0.020 0.000 0.254 71 I C 1.042 177.216 176.117 0.096 0.000 1.151 71 I CA 1.044 62.507 61.300 0.273 0.000 1.421 71 I CB -0.354 37.956 38.000 0.517 0.000 1.079 71 I HN 0.196 nan 8.210 nan 0.000 0.431 72 c N 2.090 120.751 118.600 0.103 0.000 2.500 72 c HA 0.200 4.782 4.570 0.020 0.000 0.273 72 c C 2.690 176.808 174.090 0.045 0.000 1.428 72 c CA 0.545 56.954 56.329 0.134 0.000 1.766 72 c CB -1.589 41.032 42.510 0.185 0.000 1.817 72 c HN 0.758 nan 8.230 nan 0.000 0.543 73 G N -0.441 108.333 108.800 -0.044 0.000 2.813 73 G HA2 -0.066 3.906 3.960 0.020 0.000 0.209 73 G HA3 -0.066 3.906 3.960 0.020 0.000 0.209 73 G C 1.630 176.409 174.900 -0.202 0.000 1.150 73 G CA 0.246 45.248 45.100 -0.164 0.000 0.785 73 G HN 0.439 nan 8.290 nan 0.000 0.535 74 Q N 0.393 120.125 119.800 -0.113 0.000 2.083 74 Q HA -0.076 4.276 4.340 0.020 0.000 0.198 74 Q C 2.410 178.374 176.000 -0.060 0.000 0.969 74 Q CA 1.149 56.919 55.803 -0.054 0.000 0.838 74 Q CB -0.572 28.183 28.738 0.027 0.000 0.900 74 Q HN 0.937 nan 8.270 nan 0.000 0.436 75 W N 1.389 122.583 121.300 -0.176 0.000 2.342 75 W HA -0.169 4.504 4.660 0.022 0.000 0.297 75 W C 1.589 178.072 176.519 -0.061 0.000 1.213 75 W CA 1.578 58.844 57.345 -0.132 0.000 1.251 75 W CB -1.148 28.214 29.460 -0.164 0.000 1.136 75 W HN 0.184 nan 8.180 nan 0.000 0.526 76 S N 0.750 116.081 115.700 -0.615 0.000 2.461 76 S HA 0.003 4.485 4.470 0.020 0.000 0.228 76 S C 0.980 175.434 174.600 -0.242 0.000 1.005 76 S CA 0.221 58.062 58.200 -0.599 0.000 0.942 76 S CB -0.374 62.203 63.200 -1.037 0.000 0.776 76 S HN 0.172 nan 8.310 nan 0.000 0.514 77 K N 1.713 122.009 120.400 -0.173 0.000 2.234 77 K HA 0.152 4.484 4.320 0.020 0.000 0.251 77 K C -0.698 175.901 176.600 -0.002 0.000 1.011 77 K CA -0.289 55.954 56.287 -0.073 0.000 0.889 77 K CB 0.060 32.536 32.500 -0.041 0.000 1.011 77 K HN 0.184 nan 8.250 nan 0.000 0.505 78 D N 2.693 123.105 120.400 0.018 0.000 2.389 78 D HA 0.098 4.750 4.640 0.020 0.000 0.247 78 D C -2.108 174.254 176.300 0.105 0.000 1.128 78 D CA -1.267 52.767 54.000 0.056 0.000 0.884 78 D CB 0.509 41.338 40.800 0.049 0.000 1.194 78 D HN 0.236 nan 8.370 nan 0.000 0.441 79 P HA 0.205 nan 4.420 nan 0.000 0.274 79 P C -0.396 177.089 177.300 0.308 0.000 1.231 79 P CA -0.420 62.833 63.100 0.255 0.000 0.790 79 P CB 1.345 33.214 31.700 0.281 0.000 0.951 80 R N 0.762 121.426 120.500 0.272 0.000 2.670 80 R HA 0.782 5.133 4.340 0.020 0.000 0.289 80 R C -0.144 175.995 176.300 -0.268 0.000 0.965 80 R CA -0.651 55.496 56.100 0.078 0.000 0.899 80 R CB 2.466 32.808 30.300 0.070 0.000 1.173 80 R HN 0.804 nan 8.270 nan 0.000 0.456 81 G N 0.542 108.900 108.800 -0.737 0.000 2.519 81 G HA2 0.285 4.257 3.960 0.020 0.000 0.292 81 G HA3 0.285 4.257 3.960 0.020 0.000 0.292 81 G C -1.667 172.674 174.900 -0.931 0.000 1.507 81 G CA -0.581 43.668 45.100 -1.419 0.000 0.806 81 G HN 0.280 nan 8.290 nan 0.000 0.523 82 V N 1.240 120.768 119.914 -0.643 0.000 2.348 82 V HA 0.370 4.502 4.120 0.020 0.000 0.270 82 V C 0.515 176.502 176.094 -0.178 0.000 1.037 82 V CA -0.463 61.639 62.300 -0.331 0.000 0.872 82 V CB 1.123 32.808 31.823 -0.229 0.000 1.002 82 V HN 0.759 nan 8.190 nan 0.000 0.464 83 E N 4.813 125.007 120.200 -0.011 0.000 2.289 83 E HA 0.379 4.741 4.350 0.020 0.000 0.278 83 E C -0.709 175.934 176.600 0.072 0.000 1.032 83 E CA -0.446 56.046 56.400 0.153 0.000 0.854 83 E CB 0.925 30.766 29.700 0.235 0.000 1.046 83 E HN 0.646 nan 8.360 nan 0.000 0.409 84 I N 5.573 126.200 120.570 0.096 0.000 2.523 84 I HA 0.190 4.372 4.170 0.020 0.000 0.281 84 I C 0.004 176.197 176.117 0.127 0.000 1.126 84 I CA -0.362 60.980 61.300 0.069 0.000 1.187 84 I CB 0.517 38.546 38.000 0.048 0.000 1.478 84 I HN 0.244 nan 8.210 nan 0.000 0.522 85 K N 4.814 125.292 120.400 0.129 0.000 2.183 85 K HA 0.251 4.583 4.320 0.020 0.000 0.274 85 K C 0.112 176.797 176.600 0.142 0.000 1.009 85 K CA -0.242 56.120 56.287 0.125 0.000 0.888 85 K CB 0.725 33.286 32.500 0.101 0.000 1.078 85 K HN 0.384 nan 8.250 nan 0.000 0.459 86 E N 1.953 122.222 120.200 0.115 0.000 2.238 86 E HA -0.265 4.097 4.350 0.020 0.000 0.219 86 E C -1.330 175.328 176.600 0.096 0.000 1.275 86 E CA 0.498 56.948 56.400 0.083 0.000 0.714 86 E CB -0.986 28.743 29.700 0.048 0.000 1.154 86 E HN 0.336 nan 8.360 nan 0.000 0.363 87 F N 0.665 120.623 119.950 0.013 0.000 2.382 87 F HA 0.239 4.778 4.527 0.020 0.000 0.361 87 F C 1.122 176.930 175.800 0.013 0.000 1.109 87 F CA 0.102 58.103 58.000 0.001 0.000 1.031 87 F CB 1.040 40.040 39.000 0.001 0.000 1.234 87 F HN -0.010 nan 8.300 nan 0.000 0.445 88 T N 0.338 114.732 114.554 -0.267 0.000 3.044 88 T HA 0.144 4.506 4.350 0.020 0.000 0.260 88 T C 1.418 176.031 174.700 -0.145 0.000 1.019 88 T CA -0.157 61.872 62.100 -0.119 0.000 0.921 88 T CB 0.006 68.824 68.868 -0.083 0.000 1.053 88 T HN 0.331 nan 8.240 nan 0.000 0.533 89 K N 1.740 121.932 120.400 -0.346 0.000 2.439 89 K HA 0.252 4.583 4.320 0.020 0.000 0.197 89 K C 1.077 177.719 176.600 0.071 0.000 1.041 89 K CA 0.696 56.884 56.287 -0.165 0.000 0.970 89 K CB -0.288 32.039 32.500 -0.288 0.000 0.773 89 K HN 0.714 nan 8.250 nan 0.000 0.479 90 G N 1.749 110.665 108.800 0.192 0.000 3.434 90 G HA2 -0.146 3.826 3.960 0.020 0.000 0.686 90 G HA3 -0.146 3.826 3.960 0.020 0.000 0.686 90 G C -1.005 174.088 174.900 0.322 0.000 1.099 90 G CA -0.570 44.665 45.100 0.225 0.000 0.931 90 G HN 0.185 nan 8.290 nan 0.000 0.520 91 I N 1.510 122.233 120.570 0.254 0.000 2.656 91 I HA 0.785 4.966 4.170 0.020 0.000 0.292 91 I C -0.607 175.564 176.117 0.091 0.000 1.144 91 I CA -0.736 60.650 61.300 0.143 0.000 1.038 91 I CB 2.285 40.263 38.000 -0.036 0.000 1.244 91 I HN 0.503 nan 8.210 nan 0.000 0.420 92 T N 7.930 122.521 114.554 0.062 0.000 2.840 92 T HA 0.557 4.918 4.350 0.020 0.000 0.287 92 T C -0.487 174.225 174.700 0.021 0.000 0.991 92 T CA -0.250 61.881 62.100 0.053 0.000 0.964 92 T CB 1.010 69.918 68.868 0.067 0.000 0.954 92 T HN 0.313 nan 8.240 nan 0.000 0.438 93 I N 4.721 125.296 120.570 0.008 0.000 2.359 93 I HA 0.495 4.677 4.170 0.020 0.000 0.284 93 I C -0.466 175.655 176.117 0.005 0.000 1.018 93 I CA -0.597 60.704 61.300 0.002 0.000 1.173 93 I CB 1.002 38.989 38.000 -0.022 0.000 1.326 93 I HN 0.468 nan 8.210 nan 0.000 0.462 94 I N 5.213 125.799 120.570 0.027 0.000 2.465 94 I HA 0.596 4.777 4.170 0.020 0.000 0.291 94 I C 0.414 176.573 176.117 0.071 0.000 1.014 94 I CA -0.376 60.936 61.300 0.020 0.000 1.093 94 I CB 1.565 39.560 38.000 -0.008 0.000 1.267 94 I HN 0.560 nan 8.210 nan 0.000 0.431 95 G N 5.462 114.308 108.800 0.077 0.000 2.444 95 G HA2 0.559 4.531 3.960 0.020 0.000 0.268 95 G HA3 0.559 4.531 3.960 0.020 0.000 0.268 95 G C -0.263 174.667 174.900 0.049 0.000 1.203 95 G CA -0.314 44.870 45.100 0.140 0.000 0.835 95 G HN 0.860 nan 8.290 nan 0.000 0.543 96 A N 2.221 125.052 122.820 0.019 0.000 2.322 96 A HA 0.467 4.799 4.320 0.020 0.000 0.269 96 A C 0.545 178.113 177.584 -0.027 0.000 1.094 96 A CA -0.673 51.349 52.037 -0.025 0.000 0.807 96 A CB 0.267 19.232 19.000 -0.059 0.000 1.047 96 A HN 0.648 nan 8.150 nan 0.000 0.487 97 N N 0.417 119.096 118.700 -0.035 0.000 2.411 97 N HA 0.348 5.100 4.740 0.020 0.000 0.261 97 N C 1.140 176.631 175.510 -0.033 0.000 1.248 97 N CA 1.653 54.683 53.050 -0.033 0.000 0.885 97 N CB 0.731 39.193 38.487 -0.041 0.000 1.062 97 N HN 1.215 nan 8.380 nan 0.000 0.471 98 G N 0.409 109.196 108.800 -0.021 0.000 2.213 98 G HA2 -0.287 3.685 3.960 0.020 0.000 0.226 98 G HA3 -0.287 3.685 3.960 0.020 0.000 0.226 98 G C 0.207 175.097 174.900 -0.017 0.000 0.992 98 G CA 0.291 45.379 45.100 -0.020 0.000 0.632 98 G HN 0.851 nan 8.290 nan 0.000 0.511 99 S N 0.130 115.818 115.700 -0.019 0.000 2.592 99 S HA 0.730 5.212 4.470 0.020 0.000 0.271 99 S C 0.156 174.811 174.600 0.092 0.000 1.326 99 S CA 0.817 59.007 58.200 -0.017 0.000 1.024 99 S CB 1.894 65.054 63.200 -0.067 0.000 0.921 99 S HN 2.062 nan 8.310 nan 0.000 0.527 100 S N 0.147 115.945 115.700 0.164 0.000 2.537 100 S HA 0.804 5.286 4.470 0.020 0.000 0.270 100 S C -0.928 173.766 174.600 0.156 0.000 1.142 100 S CA -0.645 57.643 58.200 0.148 0.000 0.870 100 S CB 1.252 64.521 63.200 0.114 0.000 1.112 100 S HN 1.708 nan 8.310 nan 0.000 0.466 101 A N 1.345 124.110 122.820 -0.092 0.000 2.414 101 A HA 0.721 5.053 4.320 0.020 0.000 0.306 101 A C -0.220 177.148 177.584 -0.359 0.000 1.054 101 A CA -0.823 50.948 52.037 -0.442 0.000 0.724 101 A CB 1.242 19.452 19.000 -1.318 0.000 1.267 101 A HN 0.965 nan 8.150 nan 0.000 0.418 102 N N 1.181 119.759 118.700 -0.202 0.000 2.401 102 N HA 0.329 5.081 4.740 0.020 0.000 0.264 102 N C -1.090 174.425 175.510 0.009 0.000 1.238 102 N CA 0.020 53.029 53.050 -0.069 0.000 0.889 102 N CB 0.162 38.678 38.487 0.047 0.000 1.196 102 N HN 0.583 nan 8.380 nan 0.000 0.511 103 F N -1.896 117.976 119.950 -0.130 0.000 2.613 103 F HA 0.807 5.346 4.527 0.020 0.000 0.314 103 F C 0.062 175.706 175.800 -0.260 0.000 1.075 103 F CA -1.062 56.820 58.000 -0.197 0.000 0.945 103 F CB 0.593 39.445 39.000 -0.248 0.000 1.310 103 F HN -0.228 nan 8.300 nan 0.000 0.467 104 G N 1.263 109.950 108.800 -0.189 0.000 2.601 104 G HA2 0.664 4.636 3.960 0.020 0.000 0.317 104 G HA3 0.664 4.636 3.960 0.020 0.000 0.317 104 G C -1.507 173.125 174.900 -0.446 0.000 1.246 104 G CA -1.007 43.928 45.100 -0.276 0.000 1.012 104 G HN 0.612 nan 8.290 nan 0.000 0.494 105 I N 0.314 120.710 120.570 -0.291 0.000 2.378 105 I HA 0.335 4.517 4.170 0.020 0.000 0.291 105 I C -1.193 174.919 176.117 -0.009 0.000 0.992 105 I CA -0.832 60.337 61.300 -0.217 0.000 1.154 105 I CB 1.591 39.543 38.000 -0.079 0.000 1.315 105 I HN 0.413 nan 8.210 nan 0.000 0.448 106 W N 7.530 128.850 121.300 0.033 0.000 2.338 106 W HA 0.479 5.151 4.660 0.019 0.000 0.315 106 W C -0.312 176.227 176.519 0.033 0.000 1.005 106 W CA -1.140 56.224 57.345 0.032 0.000 1.380 106 W CB 0.750 30.229 29.460 0.032 0.000 1.235 106 W HN 0.240 nan 8.180 nan 0.000 0.409 107 I N 4.095 124.811 120.570 0.242 0.000 2.325 107 I HA 0.188 4.369 4.170 0.020 0.000 0.291 107 I C 0.234 176.436 176.117 0.142 0.000 1.019 107 I CA -0.230 61.168 61.300 0.163 0.000 1.302 107 I CB 0.759 38.838 38.000 0.133 0.000 1.401 107 I HN 0.001 nan 8.210 nan 0.000 0.485 108 K N 6.604 127.081 120.400 0.128 0.000 2.541 108 K HA 0.355 4.687 4.320 0.020 0.000 0.250 108 K C -0.471 176.181 176.600 0.087 0.000 0.950 108 K CA -0.805 55.540 56.287 0.097 0.000 0.805 108 K CB 0.945 33.499 32.500 0.090 0.000 1.166 108 K HN 0.391 nan 8.250 nan 0.000 0.430 109 K N 1.409 121.851 120.400 0.071 0.000 3.148 109 K HA -0.146 4.186 4.320 0.020 0.000 0.267 109 K C -0.742 175.901 176.600 0.071 0.000 0.996 109 K CA 1.017 57.341 56.287 0.061 0.000 0.737 109 K CB -1.583 30.946 32.500 0.048 0.000 1.308 109 K HN 0.667 nan 8.250 nan 0.000 0.470 110 S N -0.556 115.196 115.700 0.087 0.000 2.806 110 S HA 0.737 5.218 4.470 0.020 0.000 0.315 110 S C -0.534 174.121 174.600 0.092 0.000 1.127 110 S CA -0.369 57.894 58.200 0.105 0.000 0.918 110 S CB 2.110 65.400 63.200 0.151 0.000 1.240 110 S HN 0.407 nan 8.310 nan 0.000 0.552 111 S N -0.010 115.751 115.700 0.103 0.000 2.552 111 S HA 0.569 5.050 4.470 0.020 0.000 0.272 111 S C -1.950 172.718 174.600 0.113 0.000 1.150 111 S CA -0.913 57.342 58.200 0.091 0.000 0.849 111 S CB 1.185 64.423 63.200 0.062 0.000 1.113 111 S HN 0.680 nan 8.310 nan 0.000 0.458 112 D N 0.020 120.487 120.400 0.112 0.000 2.760 112 D HA -0.098 4.554 4.640 0.020 0.000 0.244 112 D C -0.830 175.566 176.300 0.159 0.000 1.123 112 D CA 0.733 54.810 54.000 0.128 0.000 0.719 112 D CB -1.197 39.672 40.800 0.115 0.000 1.045 112 D HN 0.555 nan 8.370 nan 0.000 0.426 113 V N 0.496 120.505 119.914 0.158 0.000 2.495 113 V HA 0.566 4.698 4.120 0.020 0.000 0.298 113 V C 0.589 176.785 176.094 0.169 0.000 1.031 113 V CA -0.793 61.598 62.300 0.152 0.000 0.871 113 V CB 2.510 34.413 31.823 0.132 0.000 0.988 113 V HN 0.035 nan 8.190 nan 0.000 0.432 114 V N 5.026 125.028 119.914 0.147 0.000 2.531 114 V HA 0.544 4.676 4.120 0.020 0.000 0.301 114 V C -0.520 175.600 176.094 0.044 0.000 1.034 114 V CA -0.555 61.831 62.300 0.143 0.000 0.865 114 V CB 2.188 34.121 31.823 0.183 0.000 0.995 114 V HN 0.623 nan 8.190 nan 0.000 0.424 115 V N 5.450 125.359 119.914 -0.008 0.000 2.407 115 V HA 0.550 4.682 4.120 0.020 0.000 0.291 115 V C -0.371 175.658 176.094 -0.109 0.000 1.018 115 V CA -0.444 61.830 62.300 -0.042 0.000 0.842 115 V CB 1.461 33.268 31.823 -0.026 0.000 0.996 115 V HN 0.962 nan 8.190 nan 0.000 0.426 116 Q N 2.584 122.323 119.800 -0.102 0.000 2.451 116 Q HA 0.490 4.841 4.340 0.020 0.000 0.281 116 Q C 0.073 176.036 176.000 -0.061 0.000 1.099 116 Q CA -1.062 54.667 55.803 -0.124 0.000 0.806 116 Q CB 1.790 30.415 28.738 -0.189 0.000 1.419 116 Q HN 0.656 nan 8.270 nan 0.000 0.427 117 N N 0.601 119.278 118.700 -0.038 0.000 2.710 117 N HA -0.163 4.589 4.740 0.020 0.000 0.249 117 N C -1.372 174.145 175.510 0.013 0.000 1.059 117 N CA 0.869 53.912 53.050 -0.011 0.000 0.720 117 N CB -0.168 38.295 38.487 -0.040 0.000 0.983 117 N HN 0.432 nan 8.380 nan 0.000 0.544 118 M N 0.322 119.922 119.600 0.001 0.000 2.205 118 M HA 0.265 4.757 4.480 0.020 0.000 0.344 118 M C 0.534 176.835 176.300 0.002 0.000 1.085 118 M CA -0.333 54.961 55.300 -0.010 0.000 1.001 118 M CB 1.657 34.208 32.600 -0.081 0.000 1.626 118 M HN 0.087 nan 8.290 nan 0.000 0.442 119 R N 3.986 124.506 120.500 0.032 0.000 2.233 119 R HA 0.590 4.942 4.340 0.020 0.000 0.334 119 R C -1.220 175.118 176.300 0.062 0.000 1.037 119 R CA -0.165 56.003 56.100 0.114 0.000 0.920 119 R CB 0.269 30.656 30.300 0.145 0.000 1.137 119 R HN 0.685 nan 8.270 nan 0.000 0.492 120 I N 3.491 124.053 120.570 -0.014 0.000 2.362 120 I HA 0.465 4.647 4.170 0.020 0.000 0.289 120 I C 0.374 176.161 176.117 -0.550 0.000 0.994 120 I CA -0.615 60.536 61.300 -0.249 0.000 1.158 120 I CB 2.075 39.912 38.000 -0.272 0.000 1.315 120 I HN 0.655 nan 8.210 nan 0.000 0.451 121 G N 3.485 111.815 108.800 -0.783 0.000 2.667 121 G HA2 0.518 4.490 3.960 0.020 0.000 0.298 121 G HA3 0.518 4.490 3.960 0.020 0.000 0.298 121 G C -1.074 173.425 174.900 -0.668 0.000 1.377 121 G CA -0.628 43.569 45.100 -1.504 0.000 0.964 121 G HN 0.553 nan 8.290 nan 0.000 0.493 122 Y N -0.830 119.003 120.300 -0.779 0.000 2.980 122 Y HA -0.213 4.348 4.550 0.019 0.000 0.199 122 Y C 0.926 176.763 175.900 -0.105 0.000 1.319 122 Y CA -0.010 57.810 58.100 -0.466 0.000 0.877 122 Y CB -1.572 36.733 38.460 -0.258 0.000 1.259 122 Y HN 0.378 nan 8.280 nan 0.000 0.437 123 L N 3.686 124.927 121.223 0.030 0.000 2.397 123 L HA 0.285 4.637 4.340 0.020 0.000 0.271 123 L C -1.512 175.520 176.870 0.270 0.000 1.148 123 L CA -1.885 53.035 54.840 0.134 0.000 0.825 123 L CB 0.636 42.745 42.059 0.083 0.000 1.117 123 L HN 0.066 nan 8.230 nan 0.000 0.456 124 P HA 0.131 nan 4.420 nan 0.000 0.276 124 P C 0.354 177.755 177.300 0.167 0.000 1.252 124 P CA 0.022 63.219 63.100 0.161 0.000 0.802 124 P CB 1.108 32.874 31.700 0.110 0.000 1.035 125 G N 0.525 109.404 108.800 0.131 0.000 2.212 125 G HA2 -0.195 3.777 3.960 0.020 0.000 0.255 125 G HA3 -0.195 3.777 3.960 0.020 0.000 0.255 125 G C 0.982 175.971 174.900 0.149 0.000 1.062 125 G CA 0.039 45.221 45.100 0.138 0.000 0.815 125 G HN 0.775 nan 8.290 nan 0.000 0.497 126 G N -0.188 108.708 108.800 0.161 0.000 2.443 126 G HA2 0.240 4.212 3.960 0.020 0.000 0.219 126 G HA3 0.240 4.212 3.960 0.020 0.000 0.219 126 G C 1.745 176.705 174.900 0.099 0.000 1.131 126 G CA 1.950 47.129 45.100 0.131 0.000 0.775 126 G HN 1.613 nan 8.290 nan 0.000 0.547 127 A N -0.191 122.724 122.820 0.158 0.000 2.169 127 A HA 0.281 4.613 4.320 0.020 0.000 0.212 127 A C 1.535 179.165 177.584 0.078 0.000 1.153 127 A CA 0.623 52.737 52.037 0.129 0.000 0.756 127 A CB 0.107 19.289 19.000 0.302 0.000 0.813 127 A HN 0.312 nan 8.150 nan 0.000 0.471 128 K N 1.086 121.529 120.400 0.072 0.000 3.202 128 K HA 0.187 4.519 4.320 0.020 0.000 0.206 128 K C -1.208 175.378 176.600 -0.025 0.000 1.142 128 K CA -0.277 56.024 56.287 0.024 0.000 0.979 128 K CB 0.462 32.986 32.500 0.039 0.000 0.863 128 K HN 0.243 nan 8.250 nan 0.000 0.479 129 D N 0.320 120.695 120.400 -0.041 0.000 2.699 129 D HA -0.138 4.513 4.640 0.020 0.000 0.239 129 D C 0.293 176.534 176.300 -0.098 0.000 1.136 129 D CA 0.987 54.917 54.000 -0.118 0.000 0.668 129 D CB -1.383 39.265 40.800 -0.254 0.000 1.060 129 D HN 0.658 nan 8.370 nan 0.000 0.429 130 G N 0.794 109.650 108.800 0.094 0.000 3.541 130 G HA2 0.265 4.237 3.960 0.020 0.000 0.253 130 G HA3 0.265 4.237 3.960 0.020 0.000 0.253 130 G C 0.177 175.264 174.900 0.311 0.000 1.017 130 G CA -0.484 44.792 45.100 0.293 0.000 1.832 130 G HN 0.150 nan 8.290 nan 0.000 0.649 131 D N 0.466 121.040 120.400 0.290 0.000 2.400 131 D HA 0.129 4.781 4.640 0.020 0.000 0.238 131 D C 1.674 178.195 176.300 0.369 0.000 1.157 131 D CA 0.203 54.365 54.000 0.270 0.000 0.889 131 D CB 1.065 41.972 40.800 0.178 0.000 1.199 131 D HN 0.095 nan 8.370 nan 0.000 0.436 132 M N 0.684 120.383 119.600 0.166 0.000 2.160 132 M HA 0.087 4.579 4.480 0.020 0.000 0.264 132 M C 0.100 176.445 176.300 0.076 0.000 1.073 132 M CA 1.046 56.377 55.300 0.052 0.000 1.142 132 M CB 0.326 32.894 32.600 -0.053 0.000 1.358 132 M HN 0.289 nan 8.290 nan 0.000 0.422 133 I N -0.024 120.622 120.570 0.128 0.000 2.607 133 I HA 0.385 4.567 4.170 0.020 0.000 0.290 133 I C -0.758 175.475 176.117 0.192 0.000 1.129 133 I CA -0.366 61.018 61.300 0.140 0.000 1.042 133 I CB 2.147 40.194 38.000 0.079 0.000 1.242 133 I HN 0.158 nan 8.210 nan 0.000 0.421 134 R N 4.388 125.035 120.500 0.245 0.000 2.575 134 R HA 0.784 5.136 4.340 0.020 0.000 0.293 134 R C -1.893 174.502 176.300 0.158 0.000 0.983 134 R CA -0.485 55.727 56.100 0.186 0.000 0.887 134 R CB 2.343 32.741 30.300 0.162 0.000 1.184 134 R HN 0.396 nan 8.270 nan 0.000 0.445 135 V N 3.594 123.578 119.914 0.117 0.000 2.409 135 V HA 0.327 4.459 4.120 0.020 0.000 0.290 135 V C -1.137 175.007 176.094 0.083 0.000 1.017 135 V CA -0.685 61.678 62.300 0.105 0.000 0.841 135 V CB 1.548 33.431 31.823 0.101 0.000 1.003 135 V HN 0.745 nan 8.190 nan 0.000 0.426 136 D N 3.325 123.770 120.400 0.076 0.000 2.757 136 D HA 0.414 5.066 4.640 0.020 0.000 0.249 136 D C -0.000 176.332 176.300 0.055 0.000 1.168 136 D CA -0.127 53.906 54.000 0.055 0.000 0.870 136 D CB 1.555 42.378 40.800 0.038 0.000 1.411 136 D HN 0.547 nan 8.370 nan 0.000 0.525 137 D N 1.860 122.288 120.400 0.047 0.000 2.837 137 D HA -0.156 4.496 4.640 0.020 0.000 0.230 137 D C -0.842 175.489 176.300 0.052 0.000 1.152 137 D CA 0.931 54.957 54.000 0.043 0.000 0.736 137 D CB -1.213 39.610 40.800 0.037 0.000 1.084 137 D HN 0.189 nan 8.370 nan 0.000 0.429 138 S N 0.903 116.640 115.700 0.061 0.000 2.718 138 S HA 0.427 4.909 4.470 0.020 0.000 0.294 138 S C -2.232 172.409 174.600 0.069 0.000 1.157 138 S CA -0.968 57.274 58.200 0.070 0.000 1.121 138 S CB 2.935 66.187 63.200 0.087 0.000 1.015 138 S HN 0.028 nan 8.310 nan 0.000 0.479 139 P HA 0.349 nan 4.420 nan 0.000 0.278 139 P C -0.503 176.839 177.300 0.070 0.000 1.258 139 P CA -0.485 62.651 63.100 0.059 0.000 0.811 139 P CB 0.333 32.062 31.700 0.048 0.000 1.063 140 N N -1.486 117.256 118.700 0.069 0.000 2.727 140 N HA -0.095 4.657 4.740 0.020 0.000 0.251 140 N C -0.981 174.591 175.510 0.104 0.000 1.040 140 N CA 0.584 53.677 53.050 0.073 0.000 0.712 140 N CB -1.661 36.866 38.487 0.066 0.000 0.912 140 N HN 0.168 nan 8.380 nan 0.000 0.545 141 V N 0.431 120.416 119.914 0.117 0.000 2.513 141 V HA 0.518 4.650 4.120 0.020 0.000 0.299 141 V C -0.053 176.184 176.094 0.240 0.000 1.035 141 V CA -0.750 61.647 62.300 0.161 0.000 0.889 141 V CB 2.104 34.006 31.823 0.132 0.000 0.988 141 V HN 0.348 nan 8.190 nan 0.000 0.440 142 W N 5.051 126.379 121.300 0.047 0.000 2.424 142 W HA 0.660 5.331 4.660 0.019 0.000 0.318 142 W C -1.017 175.526 176.519 0.039 0.000 1.016 142 W CA -1.294 56.077 57.345 0.042 0.000 1.268 142 W CB 1.628 31.123 29.460 0.059 0.000 1.297 142 W HN 0.305 nan 8.180 nan 0.000 0.428 143 V N 6.545 126.564 119.914 0.175 0.000 2.288 143 V HA 0.187 4.319 4.120 0.020 0.000 0.266 143 V C -0.625 175.382 176.094 -0.145 0.000 1.048 143 V CA -0.287 62.012 62.300 -0.002 0.000 0.842 143 V CB 0.785 32.637 31.823 0.048 0.000 1.064 143 V HN 0.449 nan 8.190 nan 0.000 0.472 144 D N 2.047 122.231 120.400 -0.359 0.000 2.780 144 D HA 0.520 5.172 4.640 0.020 0.000 0.242 144 D C -0.016 176.171 176.300 -0.188 0.000 1.135 144 D CA -0.473 53.264 54.000 -0.439 0.000 0.859 144 D CB 0.956 41.031 40.800 -1.208 0.000 1.530 144 D HN 0.644 nan 8.370 nan 0.000 0.493 145 H N 1.106 120.092 119.070 -0.140 0.000 2.770 145 H HA -0.159 4.409 4.556 0.020 0.000 0.309 145 H C -0.733 174.561 175.328 -0.057 0.000 1.206 145 H CA 0.768 56.770 56.048 -0.075 0.000 1.147 145 H CB -1.177 28.498 29.762 -0.145 0.000 1.422 145 H HN 0.319 nan 8.280 nan 0.000 0.420 146 N N 0.875 119.591 118.700 0.026 0.000 2.404 146 N HA 0.283 5.035 4.740 0.020 0.000 0.297 146 N C -0.214 175.327 175.510 0.051 0.000 1.163 146 N CA -0.726 52.338 53.050 0.024 0.000 0.864 146 N CB 1.895 40.371 38.487 -0.018 0.000 1.247 146 N HN 0.421 nan 8.380 nan 0.000 0.510 147 E N 1.620 121.860 120.200 0.068 0.000 2.114 147 E HA 0.346 4.708 4.350 0.020 0.000 0.266 147 E C -1.251 175.430 176.600 0.135 0.000 0.896 147 E CA -0.436 56.016 56.400 0.088 0.000 0.750 147 E CB 0.521 30.261 29.700 0.066 0.000 1.121 147 E HN 0.386 nan 8.360 nan 0.000 0.413 148 L N 6.529 127.780 121.223 0.046 0.000 2.319 148 L HA 0.573 4.924 4.340 0.020 0.000 0.281 148 L C -0.748 176.039 176.870 -0.137 0.000 1.005 148 L CA -0.926 53.889 54.840 -0.040 0.000 0.828 148 L CB 0.188 42.196 42.059 -0.085 0.000 1.227 148 L HN 0.477 nan 8.230 nan 0.000 0.415 149 F N 1.606 121.213 119.950 -0.571 0.000 2.685 149 F HA 1.005 5.543 4.527 0.019 0.000 0.315 149 F C -0.293 174.938 175.800 -0.948 0.000 1.126 149 F CA -0.827 56.647 58.000 -0.876 0.000 0.950 149 F CB 1.389 39.580 39.000 -1.347 0.000 1.360 149 F HN 0.507 nan 8.300 nan 0.000 0.469 150 A N 0.342 122.475 122.820 -1.145 0.000 5.993 150 A HA 0.897 5.229 4.320 0.020 0.000 0.146 150 A C -1.835 175.058 177.584 -1.151 0.000 0.931 150 A CA -0.277 50.675 52.037 -1.809 0.000 1.254 150 A CB -0.077 17.965 19.000 -1.595 0.000 2.393 150 A HN 2.050 nan 8.150 nan 0.000 1.132 151 A N 0.335 122.729 122.820 -0.708 0.000 2.330 151 A HA 0.607 4.939 4.320 0.020 0.000 0.313 151 A C -0.577 177.057 177.584 0.083 0.000 1.124 151 A CA -0.373 51.643 52.037 -0.036 0.000 0.774 151 A CB 0.495 19.715 19.000 0.367 0.000 1.198 151 A HN 0.896 nan 8.150 nan 0.000 0.465 152 N N 1.946 120.694 118.700 0.080 0.000 3.193 152 N HA 0.118 4.870 4.740 0.020 0.000 0.312 152 N C -0.550 175.079 175.510 0.198 0.000 1.261 152 N CA 0.463 53.574 53.050 0.103 0.000 1.208 152 N CB -0.811 37.716 38.487 0.066 0.000 1.471 152 N HN 0.773 nan 8.380 nan 0.000 0.548 153 H N -0.789 118.367 119.070 0.144 0.000 2.894 153 H HA 0.488 5.055 4.556 0.019 0.000 0.367 153 H C -1.552 173.844 175.328 0.114 0.000 1.144 153 H CA -0.812 55.313 56.048 0.129 0.000 1.180 153 H CB 1.223 31.078 29.762 0.154 0.000 1.758 153 H HN 0.117 nan 8.280 nan 0.000 0.541 154 E N 3.223 123.001 120.200 -0.704 0.000 2.145 154 E HA 0.376 4.738 4.350 0.020 0.000 0.270 154 E C -0.932 175.248 176.600 -0.699 0.000 0.906 154 E CA -0.496 55.596 56.400 -0.513 0.000 0.761 154 E CB 0.541 30.065 29.700 -0.294 0.000 1.116 154 E HN 0.644 nan 8.360 nan 0.000 0.408 155 c N 3.172 121.557 118.600 -0.359 0.000 2.403 155 c HA 0.449 5.031 4.570 0.020 0.000 0.361 155 c C -0.111 173.891 174.090 -0.146 0.000 1.274 155 c CA -0.762 55.493 56.329 -0.124 0.000 2.433 155 c CB 0.347 42.873 42.510 0.027 0.000 2.323 155 c HN 0.692 nan 8.230 nan 0.000 0.614 156 D N -0.086 120.282 120.400 -0.052 0.000 2.253 156 D HA 0.470 5.121 4.640 0.020 0.000 0.249 156 D C 0.901 177.151 176.300 -0.084 0.000 1.049 156 D CA 0.793 54.749 54.000 -0.073 0.000 0.929 156 D CB 1.081 41.871 40.800 -0.017 0.000 1.176 156 D HN 1.014 nan 8.370 nan 0.000 0.437 157 G N 1.125 109.842 108.800 -0.137 0.000 2.176 157 G HA2 -0.275 3.697 3.960 0.020 0.000 0.253 157 G HA3 -0.275 3.697 3.960 0.020 0.000 0.253 157 G C 0.539 175.170 174.900 -0.447 0.000 0.979 157 G CA 0.527 45.542 45.100 -0.142 0.000 0.641 157 G HN 0.786 nan 8.290 nan 0.000 0.530 158 T N 0.153 114.275 114.554 -0.721 0.000 2.919 158 T HA 0.537 4.899 4.350 0.020 0.000 0.302 158 T C -2.251 172.022 174.700 -0.712 0.000 1.031 158 T CA -1.198 60.155 62.100 -1.244 0.000 1.127 158 T CB 1.696 69.955 68.868 -1.015 0.000 0.952 158 T HN 0.090 nan 8.240 nan 0.000 0.540 159 P HA 0.248 nan 4.420 nan 0.000 0.266 159 P C 0.079 177.232 177.300 -0.246 0.000 1.215 159 P CA 0.446 63.360 63.100 -0.310 0.000 0.763 159 P CB 0.046 31.632 31.700 -0.189 0.000 0.806 160 D N 1.753 122.042 120.400 -0.185 0.000 2.946 160 D HA -0.195 4.457 4.640 0.020 0.000 0.202 160 D C -0.042 176.157 176.300 -0.169 0.000 1.068 160 D CA 0.663 54.573 54.000 -0.150 0.000 1.011 160 D CB -1.736 38.990 40.800 -0.123 0.000 1.105 160 D HN 0.471 nan 8.370 nan 0.000 0.425 161 N N -0.275 118.293 118.700 -0.220 0.000 2.710 161 N HA -0.236 4.516 4.740 0.020 0.000 0.249 161 N C -0.166 175.227 175.510 -0.193 0.000 1.059 161 N CA 1.563 54.481 53.050 -0.220 0.000 0.720 161 N CB -0.434 37.951 38.487 -0.169 0.000 0.983 161 N HN 0.523 nan 8.380 nan 0.000 0.544 162 D N -1.609 118.675 120.400 -0.194 0.000 2.530 162 D HA 0.077 4.729 4.640 0.020 0.000 0.253 162 D C 0.534 176.757 176.300 -0.129 0.000 1.338 162 D CA 0.607 54.521 54.000 -0.143 0.000 0.806 162 D CB 0.403 41.134 40.800 -0.114 0.000 1.160 162 D HN 0.329 nan 8.370 nan 0.000 0.514 163 T N -2.578 111.862 114.554 -0.190 0.000 3.248 163 T HA 0.178 4.539 4.350 0.020 0.000 0.271 163 T C 1.397 176.003 174.700 -0.158 0.000 1.005 163 T CA -0.171 61.841 62.100 -0.147 0.000 0.902 163 T CB 0.376 69.155 68.868 -0.148 0.000 1.102 163 T HN -0.283 nan 8.240 nan 0.000 0.548 164 T N 1.774 116.204 114.554 -0.206 0.000 2.746 164 T HA 0.186 4.548 4.350 0.020 0.000 0.267 164 T C -0.239 174.167 174.700 -0.489 0.000 1.039 164 T CA 1.158 63.078 62.100 -0.300 0.000 1.142 164 T CB -0.230 68.476 68.868 -0.270 0.000 0.866 164 T HN 0.478 nan 8.240 nan 0.000 0.444 165 F N -0.388 119.592 119.950 0.049 0.000 2.626 165 F HA 0.513 5.051 4.527 0.018 0.000 0.311 165 F C 0.084 175.892 175.800 0.013 0.000 1.088 165 F CA -1.437 56.586 58.000 0.039 0.000 0.949 165 F CB 1.507 40.506 39.000 -0.002 0.000 1.322 165 F HN -0.283 nan 8.300 nan 0.000 0.461 166 E N 0.058 120.397 120.200 0.232 0.000 2.504 166 E HA 0.457 4.819 4.350 0.020 0.000 0.253 166 E C -0.414 176.242 176.600 0.093 0.000 1.151 166 E CA -0.318 56.156 56.400 0.125 0.000 0.972 166 E CB 1.438 31.204 29.700 0.111 0.000 1.247 166 E HN 0.547 nan 8.360 nan 0.000 0.519 167 S N -0.348 115.392 115.700 0.067 0.000 2.596 167 S HA 0.219 4.701 4.470 0.020 0.000 0.260 167 S C 0.802 175.430 174.600 0.047 0.000 1.336 167 S CA 0.160 58.393 58.200 0.056 0.000 0.993 167 S CB 1.109 64.346 63.200 0.062 0.000 0.923 167 S HN 0.592 nan 8.310 nan 0.000 0.567 168 A N 0.742 123.587 122.820 0.041 0.000 1.901 168 A HA 0.299 4.631 4.320 0.020 0.000 0.210 168 A C 0.497 178.121 177.584 0.066 0.000 1.208 168 A CA 0.473 52.525 52.037 0.024 0.000 0.644 168 A CB 0.073 19.081 19.000 0.013 0.000 0.863 168 A HN 0.812 nan 8.150 nan 0.000 0.454 169 V N 0.218 120.197 119.914 0.108 0.000 2.666 169 V HA 0.281 4.413 4.120 0.020 0.000 0.269 169 V C -1.779 174.406 176.094 0.151 0.000 0.926 169 V CA -1.139 61.243 62.300 0.136 0.000 1.035 169 V CB 0.406 32.336 31.823 0.178 0.000 1.099 169 V HN 0.161 nan 8.190 nan 0.000 0.519 170 D N 2.638 123.111 120.400 0.122 0.000 2.390 170 D HA 0.572 5.223 4.640 0.020 0.000 0.249 170 D C -0.211 176.156 176.300 0.113 0.000 1.144 170 D CA 0.504 54.569 54.000 0.109 0.000 0.880 170 D CB 1.789 42.632 40.800 0.072 0.000 1.182 170 D HN 0.467 nan 8.370 nan 0.000 0.451 171 I N 2.799 123.441 120.570 0.120 0.000 2.466 171 I HA 0.351 4.532 4.170 0.020 0.000 0.289 171 I C 0.159 176.329 176.117 0.087 0.000 1.026 171 I CA -0.685 60.680 61.300 0.108 0.000 1.078 171 I CB 1.428 39.503 38.000 0.126 0.000 1.249 171 I HN 0.294 nan 8.210 nan 0.000 0.429 172 K N 3.769 124.209 120.400 0.067 0.000 2.507 172 K HA 0.882 5.213 4.320 0.020 0.000 0.284 172 K C 0.102 176.728 176.600 0.043 0.000 1.038 172 K CA -0.630 55.688 56.287 0.052 0.000 0.903 172 K CB 1.401 33.925 32.500 0.039 0.000 1.531 172 K HN 0.684 nan 8.250 nan 0.000 0.430 173 G N 0.233 109.053 108.800 0.034 0.000 2.569 173 G HA2 -0.167 3.805 3.960 0.020 0.000 0.259 173 G HA3 -0.167 3.805 3.960 0.020 0.000 0.259 173 G C 0.146 175.064 174.900 0.030 0.000 1.263 173 G CA 0.011 45.129 45.100 0.029 0.000 0.928 173 G HN 1.276 nan 8.290 nan 0.000 0.572 174 A N -0.293 122.544 122.820 0.028 0.000 3.117 174 A HA 0.597 4.929 4.320 0.020 0.000 0.255 174 A C 1.012 178.616 177.584 0.032 0.000 1.583 174 A CA 1.109 53.162 52.037 0.026 0.000 1.234 174 A CB -0.486 18.528 19.000 0.022 0.000 1.076 174 A HN 1.487 nan 8.150 nan 0.000 0.653 175 S N 1.554 117.277 115.700 0.037 0.000 3.812 175 S HA 0.040 4.522 4.470 0.020 0.000 0.195 175 S C 1.069 175.689 174.600 0.033 0.000 1.460 175 S CA -0.618 57.609 58.200 0.045 0.000 1.052 175 S CB -0.364 62.869 63.200 0.056 0.000 1.385 175 S HN 0.685 nan 8.310 nan 0.000 0.490 176 N N 2.426 121.141 118.700 0.025 0.000 2.182 176 N HA -0.124 4.628 4.740 0.020 0.000 0.192 176 N C 0.774 176.283 175.510 -0.002 0.000 1.007 176 N CA 1.436 54.491 53.050 0.008 0.000 0.873 176 N CB -0.158 38.336 38.487 0.013 0.000 0.998 176 N HN 0.670 nan 8.380 nan 0.000 0.436 177 T N -2.307 112.266 114.554 0.031 0.000 3.109 177 T HA 0.653 5.014 4.350 0.020 0.000 0.311 177 T C -0.672 174.068 174.700 0.067 0.000 1.011 177 T CA -0.863 61.273 62.100 0.060 0.000 1.026 177 T CB 1.891 70.822 68.868 0.105 0.000 1.047 177 T HN -0.190 nan 8.240 nan 0.000 0.448 178 V N 2.048 122.001 119.914 0.066 0.000 2.932 178 V HA 0.742 4.873 4.120 0.020 0.000 0.307 178 V C -0.414 175.694 176.094 0.024 0.000 1.147 178 V CA -0.871 61.459 62.300 0.050 0.000 0.951 178 V CB 2.576 34.416 31.823 0.028 0.000 1.031 178 V HN 1.074 nan 8.190 nan 0.000 0.426 179 T N 2.719 117.303 114.554 0.051 0.000 2.840 179 T HA 0.562 4.924 4.350 0.020 0.000 0.287 179 T C -0.637 174.156 174.700 0.155 0.000 0.991 179 T CA -0.403 61.733 62.100 0.060 0.000 0.964 179 T CB 1.550 70.421 68.868 0.005 0.000 0.954 179 T HN 0.398 nan 8.240 nan 0.000 0.438 180 V N 4.336 124.221 119.914 -0.048 0.000 2.328 180 V HA 0.686 4.818 4.120 0.020 0.000 0.278 180 V C 0.056 176.106 176.094 -0.073 0.000 1.021 180 V CA -0.582 61.708 62.300 -0.018 0.000 0.838 180 V CB 0.860 32.666 31.823 -0.029 0.000 0.999 180 V HN 1.056 nan 8.190 nan 0.000 0.447 181 S N 2.977 118.617 115.700 -0.099 0.000 2.564 181 S HA 0.689 5.170 4.470 0.020 0.000 0.274 181 S C -0.516 173.948 174.600 -0.227 0.000 1.124 181 S CA -0.749 57.241 58.200 -0.350 0.000 0.869 181 S CB 1.076 63.867 63.200 -0.681 0.000 1.105 181 S HN 0.675 nan 8.310 nan 0.000 0.472 182 Y N -0.342 119.718 120.300 -0.399 0.000 3.396 182 Y HA -0.221 4.342 4.550 0.020 0.000 0.214 182 Y C 0.102 175.783 175.900 -0.365 0.000 1.203 182 Y CA 0.629 58.452 58.100 -0.462 0.000 1.401 182 Y CB -1.968 35.880 38.460 -1.019 0.000 1.409 182 Y HN 0.688 nan 8.280 nan 0.000 0.594 183 N N 0.333 118.941 118.700 -0.154 0.000 2.456 183 N HA 0.161 4.913 4.740 0.020 0.000 0.288 183 N C -0.830 174.669 175.510 -0.019 0.000 1.059 183 N CA -0.603 52.398 53.050 -0.081 0.000 0.946 183 N CB 1.022 39.444 38.487 -0.109 0.000 1.150 183 N HN 0.119 nan 8.380 nan 0.000 0.479 184 Y N 3.336 123.584 120.300 -0.088 0.000 2.454 184 Y HA 0.410 4.972 4.550 0.019 0.000 0.345 184 Y C -0.572 175.299 175.900 -0.049 0.000 0.970 184 Y CA -1.136 56.913 58.100 -0.086 0.000 1.204 184 Y CB -0.060 38.375 38.460 -0.040 0.000 1.122 184 Y HN 0.373 nan 8.280 nan 0.000 0.514 185 I N 8.294 128.850 120.570 -0.023 0.000 2.382 185 I HA 0.289 4.471 4.170 0.020 0.000 0.285 185 I C -1.014 175.052 176.117 -0.084 0.000 1.007 185 I CA -0.589 60.637 61.300 -0.123 0.000 1.142 185 I CB 0.889 38.812 38.000 -0.128 0.000 1.289 185 I HN 0.669 nan 8.210 nan 0.000 0.453 186 H N 2.487 121.360 119.070 -0.328 0.000 2.961 186 H HA 0.672 5.239 4.556 0.019 0.000 0.371 186 H C 0.208 175.428 175.328 -0.180 0.000 1.190 186 H CA -0.952 54.939 56.048 -0.263 0.000 1.138 186 H CB 1.752 31.254 29.762 -0.433 0.000 1.816 186 H HN 0.711 nan 8.280 nan 0.000 0.551 187 G N 0.658 109.409 108.800 -0.082 0.000 2.351 187 G HA2 -0.097 3.875 3.960 0.020 0.000 0.297 187 G HA3 -0.097 3.875 3.960 0.020 0.000 0.297 187 G C -0.779 173.988 174.900 -0.222 0.000 1.054 187 G CA 0.275 45.297 45.100 -0.131 0.000 1.123 187 G HN 0.713 nan 8.290 nan 0.000 0.512 188 V N 1.457 121.302 119.914 -0.115 0.000 2.567 188 V HA 0.339 4.470 4.120 0.020 0.000 0.298 188 V C 1.251 177.338 176.094 -0.011 0.000 1.047 188 V CA -0.297 61.942 62.300 -0.103 0.000 0.880 188 V CB 1.634 33.395 31.823 -0.103 0.000 1.009 188 V HN 0.451 nan 8.190 nan 0.000 0.429 189 K N 2.952 123.364 120.400 0.020 0.000 1.967 189 K HA 0.044 4.375 4.320 0.020 0.000 0.212 189 K C 0.306 176.924 176.600 0.030 0.000 1.044 189 K CA 1.215 57.524 56.287 0.036 0.000 0.942 189 K CB 0.140 32.670 32.500 0.051 0.000 0.726 189 K HN 0.483 nan 8.250 nan 0.000 0.440 190 K N 1.221 121.641 120.400 0.034 0.000 2.266 190 K HA 0.126 4.458 4.320 0.020 0.000 0.274 190 K C 0.714 177.340 176.600 0.044 0.000 1.090 190 K CA -0.424 55.885 56.287 0.035 0.000 0.925 190 K CB 1.899 34.418 32.500 0.031 0.000 1.225 190 K HN -0.072 nan 8.250 nan 0.000 0.458 191 V N 1.353 121.299 119.914 0.053 0.000 2.229 191 V HA -0.014 4.118 4.120 0.020 0.000 0.243 191 V C 1.018 177.171 176.094 0.099 0.000 1.042 191 V CA 1.387 63.738 62.300 0.084 0.000 1.000 191 V CB -0.253 31.646 31.823 0.127 0.000 0.637 191 V HN 0.915 nan 8.190 nan 0.000 0.446 192 G N -1.178 107.677 108.800 0.092 0.000 2.691 192 G HA2 0.553 4.524 3.960 0.020 0.000 0.298 192 G HA3 0.553 4.524 3.960 0.020 0.000 0.298 192 G C -1.474 173.492 174.900 0.109 0.000 1.471 192 G CA -0.703 44.468 45.100 0.119 0.000 0.912 192 G HN 0.134 nan 8.290 nan 0.000 0.553 193 L N 0.444 121.734 121.223 0.112 0.000 2.431 193 L HA 0.687 5.039 4.340 0.020 0.000 0.260 193 L C -0.338 176.618 176.870 0.143 0.000 1.098 193 L CA -0.766 54.137 54.840 0.106 0.000 0.800 193 L CB 1.734 43.841 42.059 0.080 0.000 1.210 193 L HN 0.575 nan 8.230 nan 0.000 0.465 194 D N 0.871 121.350 120.400 0.132 0.000 2.586 194 D HA 0.458 5.109 4.640 0.020 0.000 0.254 194 D C -0.529 175.831 176.300 0.101 0.000 1.248 194 D CA 0.052 54.138 54.000 0.144 0.000 0.843 194 D CB 0.718 41.631 40.800 0.188 0.000 1.332 194 D HN 0.751 nan 8.370 nan 0.000 0.523 195 G N 1.215 110.063 108.800 0.080 0.000 3.363 195 G HA2 0.009 3.981 3.960 0.020 0.000 0.685 195 G HA3 0.009 3.981 3.960 0.020 0.000 0.685 195 G C 0.775 175.706 174.900 0.050 0.000 1.199 195 G CA -0.094 45.041 45.100 0.059 0.000 0.946 195 G HN 0.653 nan 8.290 nan 0.000 0.558 196 S N -0.312 115.410 115.700 0.036 0.000 2.461 196 S HA 0.458 4.940 4.470 0.020 0.000 0.228 196 S C 1.326 175.938 174.600 0.021 0.000 1.005 196 S CA 1.583 59.798 58.200 0.025 0.000 0.942 196 S CB 0.022 63.230 63.200 0.013 0.000 0.776 196 S HN 2.407 nan 8.310 nan 0.000 0.514 197 S N -0.753 114.961 115.700 0.023 0.000 2.688 197 S HA 0.546 5.027 4.470 0.020 0.000 0.275 197 S C 0.512 175.125 174.600 0.022 0.000 1.175 197 S CA -0.182 58.029 58.200 0.019 0.000 0.818 197 S CB 0.854 64.059 63.200 0.009 0.000 1.157 197 S HN -0.030 nan 8.310 nan 0.000 0.482 198 S N 1.191 116.901 115.700 0.017 0.000 2.419 198 S HA -0.095 4.387 4.470 0.020 0.000 0.235 198 S C 1.929 176.534 174.600 0.009 0.000 1.019 198 S CA 1.770 59.977 58.200 0.013 0.000 0.982 198 S CB -0.666 62.537 63.200 0.004 0.000 0.789 198 S HN 0.932 nan 8.310 nan 0.000 0.490 199 S N 0.655 116.359 115.700 0.007 0.000 2.478 199 S HA 0.044 4.526 4.470 0.020 0.000 0.222 199 S C 0.661 175.267 174.600 0.010 0.000 1.008 199 S CA 0.200 58.403 58.200 0.005 0.000 0.928 199 S CB -0.241 62.961 63.200 0.002 0.000 0.781 199 S HN 0.294 nan 8.310 nan 0.000 0.518 200 D N 3.545 123.954 120.400 0.015 0.000 2.608 200 D HA 0.199 4.851 4.640 0.020 0.000 0.224 200 D C 0.003 176.318 176.300 0.026 0.000 1.123 200 D CA 0.055 54.067 54.000 0.019 0.000 1.030 200 D CB -0.248 40.566 40.800 0.022 0.000 1.093 200 D HN 0.510 nan 8.370 nan 0.000 0.497 201 T N -1.198 113.368 114.554 0.021 0.000 2.929 201 T HA 0.822 5.184 4.350 0.020 0.000 0.284 201 T C 0.650 175.362 174.700 0.020 0.000 1.014 201 T CA -0.142 61.973 62.100 0.025 0.000 1.051 201 T CB 2.136 71.015 68.868 0.019 0.000 1.028 201 T HN 0.319 nan 8.240 nan 0.000 0.485 202 G N 1.101 109.915 108.800 0.024 0.000 2.250 202 G HA2 0.353 4.325 3.960 0.020 0.000 0.252 202 G HA3 0.353 4.325 3.960 0.020 0.000 0.252 202 G C -1.089 173.815 174.900 0.007 0.000 1.325 202 G CA -0.519 44.586 45.100 0.009 0.000 1.091 202 G HN 0.990 nan 8.290 nan 0.000 0.476 203 R N -1.366 119.125 120.500 -0.015 0.000 1.403 203 R HA -0.151 4.200 4.340 0.020 0.000 0.455 203 R C -0.741 175.498 176.300 -0.102 0.000 1.336 203 R CA 0.972 57.051 56.100 -0.035 0.000 1.354 203 R CB -0.913 29.391 30.300 0.006 0.000 3.536 203 R HN 0.778 nan 8.270 nan 0.000 0.519 204 N N 1.172 119.746 118.700 -0.210 0.000 2.524 204 N HA 0.487 5.239 4.740 0.020 0.000 0.261 204 N C -0.979 174.306 175.510 -0.376 0.000 0.998 204 N CA -0.513 52.198 53.050 -0.565 0.000 0.915 204 N CB 1.190 39.061 38.487 -1.028 0.000 1.187 204 N HN 0.228 nan 8.380 nan 0.000 0.507 205 I N 1.082 121.597 120.570 -0.091 0.000 2.569 205 I HA 0.383 4.565 4.170 0.020 0.000 0.296 205 I C -0.272 176.024 176.117 0.297 0.000 1.028 205 I CA -0.617 60.738 61.300 0.091 0.000 1.082 205 I CB 2.317 40.314 38.000 -0.005 0.000 1.264 205 I HN 0.256 nan 8.210 nan 0.000 0.429 206 T N 4.359 119.021 114.554 0.180 0.000 2.807 206 T HA 0.523 4.885 4.350 0.020 0.000 0.279 206 T C -1.143 173.498 174.700 -0.099 0.000 0.993 206 T CA -0.422 61.796 62.100 0.197 0.000 0.970 206 T CB 0.644 69.605 68.868 0.154 0.000 0.950 206 T HN 0.203 nan 8.240 nan 0.000 0.441 207 Y N 3.351 123.732 120.300 0.135 0.000 2.338 207 Y HA 0.464 5.027 4.550 0.022 0.000 0.328 207 Y C 0.412 176.235 175.900 -0.129 0.000 0.965 207 Y CA -1.004 57.123 58.100 0.044 0.000 1.208 207 Y CB 0.822 39.356 38.460 0.124 0.000 1.132 207 Y HN 0.813 nan 8.280 nan 0.000 0.469 208 H N -1.645 117.281 119.070 -0.239 0.000 2.806 208 H HA 0.511 5.079 4.556 0.019 0.000 0.367 208 H C -0.654 174.360 175.328 -0.524 0.000 1.136 208 H CA -1.618 54.044 56.048 -0.644 0.000 1.178 208 H CB 0.912 29.910 29.762 -1.273 0.000 1.718 208 H HN 0.672 nan 8.280 nan 0.000 0.540 209 H N -0.442 118.276 119.070 -0.586 0.000 2.820 209 H HA -0.196 4.372 4.556 0.020 0.000 0.295 209 H C -0.605 174.332 175.328 -0.652 0.000 1.187 209 H CA 0.931 56.538 56.048 -0.734 0.000 1.144 209 H CB -1.434 27.468 29.762 -1.434 0.000 1.354 209 H HN 0.702 nan 8.280 nan 0.000 0.395 210 N N 0.566 119.020 118.700 -0.411 0.000 2.498 210 N HA 0.153 4.905 4.740 0.020 0.000 0.287 210 N C -0.574 174.721 175.510 -0.358 0.000 1.097 210 N CA -0.354 52.442 53.050 -0.422 0.000 0.973 210 N CB 1.050 39.194 38.487 -0.572 0.000 1.153 210 N HN 0.174 nan 8.380 nan 0.000 0.472 211 Y N 3.115 123.150 120.300 -0.441 0.000 2.478 211 Y HA 0.306 4.867 4.550 0.019 0.000 0.329 211 Y C -1.330 174.466 175.900 -0.174 0.000 0.967 211 Y CA -1.462 56.480 58.100 -0.263 0.000 1.255 211 Y CB -0.431 37.899 38.460 -0.216 0.000 1.103 211 Y HN 0.358 nan 8.280 nan 0.000 0.497 212 Y N 4.505 124.866 120.300 0.101 0.000 2.341 212 Y HA 0.336 4.899 4.550 0.021 0.000 0.340 212 Y C 0.247 176.167 175.900 0.033 0.000 0.997 212 Y CA -0.372 57.748 58.100 0.033 0.000 1.149 212 Y CB 1.034 39.535 38.460 0.068 0.000 1.171 212 Y HN 0.599 nan 8.280 nan 0.000 0.494 213 N N 2.318 121.068 118.700 0.084 0.000 2.371 213 N HA 0.247 4.999 4.740 0.020 0.000 0.291 213 N C -1.436 174.131 175.510 0.096 0.000 1.053 213 N CA -0.527 52.560 53.050 0.060 0.000 0.870 213 N CB 1.060 39.475 38.487 -0.119 0.000 1.503 213 N HN 0.585 nan 8.380 nan 0.000 0.485 214 D N 1.659 122.122 120.400 0.104 0.000 2.746 214 D HA -0.159 4.492 4.640 0.020 0.000 0.241 214 D C -1.174 175.168 176.300 0.071 0.000 1.140 214 D CA 1.299 55.350 54.000 0.085 0.000 0.707 214 D CB -0.986 39.863 40.800 0.082 0.000 1.034 214 D HN 0.339 nan 8.370 nan 0.000 0.423 215 V N -1.519 118.444 119.914 0.082 0.000 2.864 215 V HA 0.693 4.824 4.120 0.020 0.000 0.314 215 V C 1.048 177.169 176.094 0.046 0.000 1.073 215 V CA -0.278 62.063 62.300 0.068 0.000 0.956 215 V CB 1.966 33.857 31.823 0.114 0.000 1.023 215 V HN 0.130 nan 8.190 nan 0.000 0.435 216 N N 1.725 120.445 118.700 0.033 0.000 2.333 216 N HA 0.507 5.259 4.740 0.020 0.000 0.183 216 N C 0.304 175.819 175.510 0.009 0.000 1.030 216 N CA 1.026 54.088 53.050 0.020 0.000 0.867 216 N CB 0.473 38.973 38.487 0.021 0.000 1.027 216 N HN 1.231 nan 8.380 nan 0.000 0.435 217 A N -1.001 121.827 122.820 0.014 0.000 2.588 217 A HA 0.728 5.060 4.320 0.020 0.000 0.290 217 A C -1.075 176.510 177.584 0.002 0.000 1.136 217 A CA -0.661 51.383 52.037 0.012 0.000 0.681 217 A CB 0.888 19.922 19.000 0.057 0.000 1.282 217 A HN 0.294 nan 8.150 nan 0.000 0.421 218 R N -0.847 119.650 120.500 -0.005 0.000 3.076 218 R HA -0.117 4.235 4.340 0.020 0.000 0.261 218 R C -0.879 175.371 176.300 -0.084 0.000 0.930 218 R CA 0.772 56.863 56.100 -0.016 0.000 0.649 218 R CB -2.109 28.210 30.300 0.031 0.000 1.350 218 R HN 0.517 nan 8.270 nan 0.000 0.453 219 L N 0.221 121.332 121.223 -0.186 0.000 3.108 219 L HA 0.348 4.699 4.340 0.020 0.000 0.251 219 L C -1.694 174.915 176.870 -0.435 0.000 1.315 219 L CA -1.369 53.252 54.840 -0.364 0.000 1.048 219 L CB -0.013 41.751 42.059 -0.492 0.000 1.432 219 L HN 0.190 nan 8.230 nan 0.000 0.543 220 P HA 0.202 nan 4.420 nan 0.000 0.317 220 P C -0.871 176.400 177.300 -0.047 0.000 1.301 220 P CA -0.745 62.251 63.100 -0.174 0.000 0.799 220 P CB 2.316 33.957 31.700 -0.098 0.000 1.344 221 L N 0.774 122.013 121.223 0.027 0.000 2.288 221 L HA 0.288 4.640 4.340 0.020 0.000 0.283 221 L C 0.390 177.313 176.870 0.089 0.000 1.072 221 L CA -0.486 54.391 54.840 0.062 0.000 0.862 221 L CB -0.146 41.964 42.059 0.085 0.000 1.245 221 L HN 0.369 nan 8.230 nan 0.000 0.432 222 Q N 5.447 125.305 119.800 0.097 0.000 2.286 222 Q HA 0.313 4.664 4.340 0.020 0.000 0.257 222 Q C -0.986 175.080 176.000 0.111 0.000 0.941 222 Q CA -0.419 55.459 55.803 0.125 0.000 0.912 222 Q CB 0.803 29.632 28.738 0.152 0.000 1.192 222 Q HN 0.607 nan 8.270 nan 0.000 0.410 223 R N 3.400 123.961 120.500 0.101 0.000 2.412 223 R HA 0.424 4.776 4.340 0.020 0.000 0.304 223 R C -0.089 176.252 176.300 0.070 0.000 1.066 223 R CA 0.088 56.234 56.100 0.077 0.000 0.923 223 R CB 1.431 31.770 30.300 0.063 0.000 1.156 223 R HN 1.040 nan 8.270 nan 0.000 0.513 224 G N 1.743 110.584 108.800 0.068 0.000 2.752 224 G HA2 -0.035 3.937 3.960 0.020 0.000 0.234 224 G HA3 -0.035 3.937 3.960 0.020 0.000 0.234 224 G C 0.385 175.326 174.900 0.068 0.000 1.367 224 G CA -0.200 44.934 45.100 0.056 0.000 0.879 224 G HN 1.038 nan 8.290 nan 0.000 0.563 225 G N -1.854 106.971 108.800 0.042 0.000 2.601 225 G HA2 0.138 4.110 3.960 0.020 0.000 0.261 225 G HA3 0.138 4.110 3.960 0.020 0.000 0.261 225 G C -0.020 174.922 174.900 0.070 0.000 1.289 225 G CA 0.358 45.475 45.100 0.028 0.000 0.920 225 G HN 1.694 nan 8.290 nan 0.000 0.571 226 L N -0.818 120.440 121.223 0.059 0.000 2.365 226 L HA 0.699 5.051 4.340 0.020 0.000 0.273 226 L C -0.211 176.848 176.870 0.313 0.000 1.000 226 L CA -1.125 53.845 54.840 0.218 0.000 0.819 226 L CB 2.229 44.335 42.059 0.078 0.000 1.284 226 L HN 0.494 nan 8.230 nan 0.000 0.418 227 V N 1.701 121.916 119.914 0.501 0.000 2.525 227 V HA 0.309 4.440 4.120 0.020 0.000 0.299 227 V C -0.740 175.635 176.094 0.468 0.000 1.034 227 V CA -0.505 62.078 62.300 0.472 0.000 0.863 227 V CB 1.878 33.932 31.823 0.386 0.000 0.999 227 V HN 0.690 nan 8.190 nan 0.000 0.423 228 H N 4.480 123.812 119.070 0.436 0.000 2.595 228 H HA 0.712 5.280 4.556 0.020 0.000 0.313 228 H C -0.471 175.048 175.328 0.319 0.000 1.023 228 H CA -0.508 55.690 56.048 0.249 0.000 1.218 228 H CB 1.524 31.502 29.762 0.360 0.000 1.403 228 H HN 0.761 nan 8.280 nan 0.000 0.477 229 A N 6.436 129.281 122.820 0.041 0.000 2.277 229 A HA 0.381 4.713 4.320 0.020 0.000 0.318 229 A C -1.529 176.048 177.584 -0.012 0.000 1.339 229 A CA -0.643 51.441 52.037 0.078 0.000 0.875 229 A CB -0.203 18.917 19.000 0.200 0.000 1.158 229 A HN 0.729 nan 8.150 nan 0.000 0.514 230 Y N -0.160 120.004 120.300 -0.227 0.000 2.512 230 Y HA 0.568 5.129 4.550 0.019 0.000 0.348 230 Y C 0.141 175.896 175.900 -0.241 0.000 0.990 230 Y CA -1.225 56.750 58.100 -0.208 0.000 1.033 230 Y CB 0.924 39.218 38.460 -0.276 0.000 1.259 230 Y HN 0.765 nan 8.280 nan 0.000 0.461 231 N N 1.188 119.824 118.700 -0.108 0.000 2.714 231 N HA -0.271 4.480 4.740 0.020 0.000 0.250 231 N C -1.223 174.043 175.510 -0.408 0.000 1.117 231 N CA 0.639 53.491 53.050 -0.331 0.000 0.719 231 N CB -0.683 37.321 38.487 -0.804 0.000 1.081 231 N HN 0.690 nan 8.380 nan 0.000 0.557 232 N N 0.971 119.474 118.700 -0.328 0.000 2.498 232 N HA 0.313 5.065 4.740 0.020 0.000 0.287 232 N C -0.567 174.683 175.510 -0.433 0.000 1.097 232 N CA -0.320 52.459 53.050 -0.453 0.000 0.973 232 N CB 1.689 39.773 38.487 -0.671 0.000 1.153 232 N HN 0.080 nan 8.380 nan 0.000 0.472 233 L N 3.363 124.383 121.223 -0.338 0.000 2.277 233 L HA 0.327 4.679 4.340 0.020 0.000 0.284 233 L C -1.476 175.397 176.870 0.004 0.000 1.028 233 L CA -0.565 54.195 54.840 -0.133 0.000 0.835 233 L CB -0.255 41.669 42.059 -0.225 0.000 1.215 233 L HN 0.364 nan 8.230 nan 0.000 0.425 234 Y N 3.430 123.758 120.300 0.047 0.000 2.700 234 Y HA 0.492 5.055 4.550 0.022 0.000 0.333 234 Y C 0.678 176.666 175.900 0.146 0.000 1.036 234 Y CA -0.664 57.472 58.100 0.059 0.000 1.287 234 Y CB 0.729 39.045 38.460 -0.240 0.000 1.132 234 Y HN 0.622 nan 8.280 nan 0.000 0.510 235 T N -0.564 114.205 114.554 0.358 0.000 2.888 235 T HA 0.360 4.722 4.350 0.020 0.000 0.284 235 T C -0.128 174.700 174.700 0.212 0.000 1.017 235 T CA -1.100 61.173 62.100 0.289 0.000 1.022 235 T CB 1.172 70.224 68.868 0.307 0.000 1.013 235 T HN 0.578 nan 8.240 nan 0.000 0.465 236 N N 1.032 119.826 118.700 0.156 0.000 2.641 236 N HA -0.132 4.620 4.740 0.020 0.000 0.267 236 N C -0.970 174.591 175.510 0.085 0.000 1.087 236 N CA 0.346 53.458 53.050 0.105 0.000 0.731 236 N CB -1.058 37.490 38.487 0.102 0.000 0.886 236 N HN 0.759 nan 8.380 nan 0.000 0.547 237 I N 1.149 121.752 120.570 0.054 0.000 2.287 237 I HA 0.054 4.236 4.170 0.020 0.000 0.290 237 I C 1.876 177.979 176.117 -0.023 0.000 1.069 237 I CA -0.329 60.980 61.300 0.015 0.000 1.237 237 I CB 0.954 38.943 38.000 -0.019 0.000 1.418 237 I HN 0.228 nan 8.210 nan 0.000 0.481 238 T N 0.692 115.244 114.554 -0.004 0.000 3.085 238 T HA 0.057 4.419 4.350 0.020 0.000 0.263 238 T C 1.285 175.969 174.700 -0.027 0.000 1.127 238 T CA 0.840 62.933 62.100 -0.011 0.000 1.103 238 T CB 0.225 69.102 68.868 0.015 0.000 0.921 238 T HN 0.683 nan 8.240 nan 0.000 0.510 239 G N 0.874 109.655 108.800 -0.033 0.000 2.561 239 G HA2 0.492 4.464 3.960 0.020 0.000 0.197 239 G HA3 0.492 4.464 3.960 0.020 0.000 0.197 239 G C 0.172 175.037 174.900 -0.058 0.000 1.250 239 G CA 0.308 45.392 45.100 -0.025 0.000 0.703 239 G HN 0.886 nan 8.290 nan 0.000 0.625 240 S N -1.483 114.179 115.700 -0.063 0.000 2.565 240 S HA 0.710 5.192 4.470 0.020 0.000 0.269 240 S C 0.153 174.676 174.600 -0.128 0.000 1.153 240 S CA 0.198 58.331 58.200 -0.112 0.000 0.835 240 S CB 1.422 64.576 63.200 -0.077 0.000 1.122 240 S HN 0.875 nan 8.310 nan 0.000 0.462 241 G N 0.353 109.042 108.800 -0.185 0.000 3.198 241 G HA2 0.497 4.469 3.960 0.020 0.000 0.203 241 G HA3 0.497 4.469 3.960 0.020 0.000 0.203 241 G C -0.676 174.096 174.900 -0.214 0.000 1.950 241 G CA -0.777 44.185 45.100 -0.231 0.000 0.798 241 G HN 0.652 nan 8.290 nan 0.000 0.720 242 L N 1.890 122.967 121.223 -0.244 0.000 2.433 242 L HA 0.290 4.642 4.340 0.020 0.000 0.275 242 L C -0.171 176.630 176.870 -0.114 0.000 1.128 242 L CA -0.220 54.516 54.840 -0.173 0.000 0.875 242 L CB 0.630 42.596 42.059 -0.156 0.000 1.171 242 L HN 0.238 nan 8.230 nan 0.000 0.463 243 N N 2.962 121.634 118.700 -0.046 0.000 2.558 243 N HA 0.241 4.993 4.740 0.020 0.000 0.242 243 N C -1.144 174.417 175.510 0.086 0.000 0.979 243 N CA -0.376 52.677 53.050 0.006 0.000 0.931 243 N CB 1.163 39.645 38.487 -0.009 0.000 1.122 243 N HN 0.229 nan 8.380 nan 0.000 0.508 244 V N 4.893 124.911 119.914 0.172 0.000 2.339 244 V HA 0.407 4.539 4.120 0.020 0.000 0.261 244 V C 0.718 176.938 176.094 0.210 0.000 1.058 244 V CA -0.342 62.094 62.300 0.226 0.000 0.897 244 V CB -0.256 31.781 31.823 0.356 0.000 1.052 244 V HN 0.477 nan 8.190 nan 0.000 0.480 245 R N 2.473 123.060 120.500 0.146 0.000 2.943 245 R HA 0.565 4.917 4.340 0.020 0.000 0.246 245 R C -0.231 176.111 176.300 0.071 0.000 1.201 245 R CA -1.012 55.151 56.100 0.106 0.000 1.056 245 R CB 0.471 30.823 30.300 0.086 0.000 1.243 245 R HN 0.371 nan 8.270 nan 0.000 0.498 246 Q N 2.075 121.889 119.800 0.024 0.000 2.416 246 Q HA -0.279 4.073 4.340 0.020 0.000 0.319 246 Q C -0.868 175.143 176.000 0.018 0.000 1.318 246 Q CA 0.706 56.512 55.803 0.005 0.000 0.915 246 Q CB -1.667 27.081 28.738 0.015 0.000 1.184 246 Q HN 0.817 nan 8.270 nan 0.000 0.444 247 N N -2.612 116.100 118.700 0.020 0.000 2.721 247 N HA -0.194 4.557 4.740 0.020 0.000 0.249 247 N C 0.453 175.995 175.510 0.052 0.000 1.072 247 N CA 1.367 54.435 53.050 0.029 0.000 0.710 247 N CB -1.161 37.330 38.487 0.006 0.000 0.993 247 N HN 0.586 nan 8.380 nan 0.000 0.547 248 G N -0.109 108.742 108.800 0.084 0.000 2.476 248 G HA2 0.422 4.394 3.960 0.020 0.000 0.269 248 G HA3 0.422 4.394 3.960 0.020 0.000 0.269 248 G C -0.097 174.894 174.900 0.152 0.000 1.195 248 G CA -0.333 44.836 45.100 0.115 0.000 0.843 248 G HN 0.210 nan 8.290 nan 0.000 0.545 249 Q N -0.397 119.525 119.800 0.202 0.000 2.316 249 Q HA 0.593 4.945 4.340 0.020 0.000 0.264 249 Q C -0.288 175.980 176.000 0.448 0.000 0.987 249 Q CA -0.589 55.391 55.803 0.295 0.000 0.852 249 Q CB 2.248 31.157 28.738 0.284 0.000 1.287 249 Q HN 0.685 nan 8.270 nan 0.000 0.448 250 A N 2.261 125.294 122.820 0.356 0.000 2.384 250 A HA 0.792 5.124 4.320 0.020 0.000 0.312 250 A C -1.608 175.943 177.584 -0.056 0.000 1.113 250 A CA -0.601 51.562 52.037 0.210 0.000 0.779 250 A CB 1.263 20.395 19.000 0.221 0.000 1.307 250 A HN 0.557 nan 8.150 nan 0.000 0.436 251 L N 2.149 123.145 121.223 -0.377 0.000 2.427 251 L HA 0.596 4.948 4.340 0.020 0.000 0.264 251 L C -1.434 175.408 176.870 -0.047 0.000 0.989 251 L CA -0.056 54.548 54.840 -0.394 0.000 0.865 251 L CB 0.711 42.173 42.059 -0.995 0.000 1.209 251 L HN 0.542 nan 8.230 nan 0.000 0.430 252 I N 5.241 125.835 120.570 0.040 0.000 2.306 252 I HA 0.404 4.586 4.170 0.020 0.000 0.288 252 I C -0.306 175.914 176.117 0.171 0.000 1.036 252 I CA -0.303 61.069 61.300 0.121 0.000 1.221 252 I CB 0.867 38.928 38.000 0.100 0.000 1.385 252 I HN 0.674 nan 8.210 nan 0.000 0.472 253 E N 4.813 125.129 120.200 0.194 0.000 2.314 253 E HA 0.444 4.806 4.350 0.020 0.000 0.272 253 E C -0.610 176.129 176.600 0.231 0.000 0.884 253 E CA -0.943 55.588 56.400 0.219 0.000 0.753 253 E CB 1.320 31.148 29.700 0.215 0.000 1.213 253 E HN 0.430 nan 8.360 nan 0.000 0.432 254 N N 1.270 120.104 118.700 0.224 0.000 2.740 254 N HA -0.166 4.586 4.740 0.020 0.000 0.248 254 N C -1.374 174.241 175.510 0.175 0.000 1.062 254 N CA 0.905 54.074 53.050 0.197 0.000 0.704 254 N CB -1.321 37.275 38.487 0.182 0.000 0.968 254 N HN 0.597 nan 8.380 nan 0.000 0.547 255 N N -0.436 118.393 118.700 0.216 0.000 2.443 255 N HA 0.376 5.128 4.740 0.020 0.000 0.293 255 N C -0.702 174.905 175.510 0.161 0.000 1.159 255 N CA -0.280 52.848 53.050 0.131 0.000 0.904 255 N CB 1.149 39.702 38.487 0.110 0.000 1.214 255 N HN 0.228 nan 8.380 nan 0.000 0.513 256 W N 2.943 124.171 121.300 -0.120 0.000 2.413 256 W HA 0.388 5.060 4.660 0.021 0.000 0.308 256 W C -1.737 174.735 176.519 -0.079 0.000 0.997 256 W CA -0.631 56.663 57.345 -0.085 0.000 1.447 256 W CB 0.012 29.404 29.460 -0.113 0.000 1.263 256 W HN 0.365 nan 8.180 nan 0.000 0.416 257 F N 3.316 123.168 119.950 -0.164 0.000 2.379 257 F HA 0.430 4.969 4.527 0.021 0.000 0.332 257 F C 0.392 176.089 175.800 -0.171 0.000 1.096 257 F CA -0.318 57.645 58.000 -0.061 0.000 1.105 257 F CB 1.369 40.271 39.000 -0.163 0.000 1.189 257 F HN 0.266 nan 8.300 nan 0.000 0.515 258 E N 1.642 121.972 120.200 0.218 0.000 2.481 258 E HA 0.224 4.586 4.350 0.020 0.000 0.301 258 E C -1.391 175.313 176.600 0.172 0.000 0.948 258 E CA -0.823 55.705 56.400 0.212 0.000 0.804 258 E CB 0.846 30.777 29.700 0.386 0.000 1.265 258 E HN 0.610 nan 8.360 nan 0.000 0.406 259 K N 0.634 121.098 120.400 0.107 0.000 3.239 259 K HA -0.172 4.160 4.320 0.020 0.000 0.270 259 K C -1.230 175.377 176.600 0.013 0.000 1.049 259 K CA 0.831 57.151 56.287 0.056 0.000 0.769 259 K CB -1.520 31.034 32.500 0.089 0.000 1.305 259 K HN 0.397 nan 8.250 nan 0.000 0.469 260 A N 1.198 123.981 122.820 -0.063 0.000 2.371 260 A HA 0.756 5.088 4.320 0.020 0.000 0.311 260 A C -0.211 177.185 177.584 -0.312 0.000 1.068 260 A CA -0.800 51.158 52.037 -0.133 0.000 0.744 260 A CB 0.968 19.920 19.000 -0.080 0.000 1.239 260 A HN 0.301 nan 8.150 nan 0.000 0.435 261 I N 2.147 122.538 120.570 -0.297 0.000 2.359 261 I HA 0.241 4.422 4.170 0.020 0.000 0.294 261 I C -0.113 175.713 176.117 -0.485 0.000 0.987 261 I CA -0.645 60.416 61.300 -0.397 0.000 1.225 261 I CB 1.054 38.920 38.000 -0.223 0.000 1.366 261 I HN 0.736 nan 8.210 nan 0.000 0.466 262 N N 5.159 123.384 118.700 -0.792 0.000 2.725 262 N HA -0.144 4.608 4.740 0.020 0.000 0.251 262 N C -1.671 173.500 175.510 -0.566 0.000 1.031 262 N CA 0.343 52.989 53.050 -0.673 0.000 0.720 262 N CB -0.912 37.452 38.487 -0.205 0.000 0.930 262 N HN 0.518 nan 8.380 nan 0.000 0.543 263 P HA -0.141 nan 4.420 nan 0.000 0.217 263 P C 0.357 177.457 177.300 -0.333 0.000 1.148 263 P CA 1.228 64.067 63.100 -0.435 0.000 0.828 263 P CB 0.424 31.834 31.700 -0.484 0.000 0.783 264 V N -0.889 118.876 119.914 -0.249 0.000 2.524 264 V HA 0.500 4.632 4.120 0.020 0.000 0.297 264 V C -0.074 175.791 176.094 -0.382 0.000 1.035 264 V CA -0.288 61.736 62.300 -0.461 0.000 0.867 264 V CB 1.658 32.939 31.823 -0.903 0.000 1.004 264 V HN 0.074 nan 8.190 nan 0.000 0.426 265 T N 2.342 116.712 114.554 -0.306 0.000 2.739 265 T HA 0.636 4.997 4.350 0.020 0.000 0.303 265 T C -1.510 173.293 174.700 0.172 0.000 1.389 265 T CA -0.279 61.816 62.100 -0.008 0.000 1.001 265 T CB 2.149 71.069 68.868 0.087 0.000 1.436 265 T HN 0.652 nan 8.240 nan 0.000 0.500 266 S N 1.019 116.893 115.700 0.289 0.000 2.571 266 S HA 0.636 5.118 4.470 0.020 0.000 0.238 266 S C -0.873 173.886 174.600 0.266 0.000 1.153 266 S CA -0.749 57.638 58.200 0.312 0.000 1.141 266 S CB -0.075 63.411 63.200 0.477 0.000 1.133 266 S HN 0.866 nan 8.310 nan 0.000 0.464 267 R N 2.367 122.877 120.500 0.017 0.000 2.781 267 R HA 0.628 4.979 4.340 0.020 0.000 0.269 267 R C -0.920 175.251 176.300 -0.215 0.000 1.025 267 R CA -0.871 55.170 56.100 -0.099 0.000 0.914 267 R CB 0.336 30.393 30.300 -0.404 0.000 1.236 267 R HN 0.380 nan 8.270 nan 0.000 0.465 268 Y N -2.031 118.351 120.300 0.136 0.000 4.911 268 Y HA -0.219 4.340 4.550 0.015 0.000 0.278 268 Y C 0.089 176.019 175.900 0.051 0.000 0.869 268 Y CA 0.939 59.083 58.100 0.074 0.000 1.736 268 Y CB -2.038 36.450 38.460 0.047 0.000 1.151 268 Y HN 0.807 nan 8.280 nan 0.000 0.489 269 D N -1.087 119.414 120.400 0.169 0.000 2.597 269 D HA 0.397 5.048 4.640 0.020 0.000 0.261 269 D C 2.114 178.423 176.300 0.017 0.000 1.023 269 D CA 1.689 55.724 54.000 0.059 0.000 0.927 269 D CB 0.171 40.961 40.800 -0.016 0.000 1.168 269 D HN 0.393 nan 8.370 nan 0.000 0.491 270 G N 1.793 110.603 108.800 0.017 0.000 2.157 270 G HA2 -0.246 3.726 3.960 0.020 0.000 0.248 270 G HA3 -0.246 3.726 3.960 0.020 0.000 0.248 270 G C 0.265 175.031 174.900 -0.223 0.000 0.979 270 G CA 0.800 45.918 45.100 0.029 0.000 0.650 270 G HN 0.541 nan 8.290 nan 0.000 0.529 271 K N -2.152 117.902 120.400 -0.576 0.000 2.672 271 K HA 0.533 4.865 4.320 0.020 0.000 0.295 271 K C -0.123 175.992 176.600 -0.808 0.000 1.042 271 K CA -0.478 55.348 56.287 -0.768 0.000 0.869 271 K CB 0.059 32.375 32.500 -0.306 0.000 1.541 271 K HN 0.266 nan 8.250 nan 0.000 0.396 272 N N 0.122 118.469 118.700 -0.588 0.000 2.714 272 N HA -0.161 4.591 4.740 0.020 0.000 0.253 272 N C -1.201 174.152 175.510 -0.263 0.000 1.024 272 N CA 0.989 53.856 53.050 -0.305 0.000 0.726 272 N CB -1.566 36.817 38.487 -0.174 0.000 0.908 272 N HN 0.461 nan 8.380 nan 0.000 0.542 273 F N 0.502 120.441 119.950 -0.019 0.000 2.518 273 F HA 0.348 4.887 4.527 0.020 0.000 0.359 273 F C 1.989 177.765 175.800 -0.040 0.000 1.118 273 F CA 0.244 58.230 58.000 -0.023 0.000 1.287 273 F CB 0.362 39.323 39.000 -0.064 0.000 1.132 273 F HN 0.116 nan 8.300 nan 0.000 0.587 274 G N 0.612 109.519 108.800 0.178 0.000 2.588 274 G HA2 0.547 4.518 3.960 0.020 0.000 0.281 274 G HA3 0.547 4.518 3.960 0.020 0.000 0.281 274 G C -0.583 174.301 174.900 -0.028 0.000 1.236 274 G CA -0.435 44.728 45.100 0.106 0.000 0.969 274 G HN 0.761 nan 8.290 nan 0.000 0.504 275 T N -2.622 111.906 114.554 -0.043 0.000 2.924 275 T HA 0.699 5.061 4.350 0.020 0.000 0.291 275 T C -1.124 173.546 174.700 -0.049 0.000 1.045 275 T CA -0.832 61.112 62.100 -0.259 0.000 1.015 275 T CB 1.850 70.619 68.868 -0.166 0.000 1.103 275 T HN 1.004 nan 8.240 nan 0.000 0.496 276 W N -0.179 121.112 121.300 -0.016 0.000 3.033 276 W HA 0.747 5.418 4.660 0.018 0.000 0.336 276 W C -2.198 174.279 176.519 -0.070 0.000 1.173 276 W CA -1.482 55.836 57.345 -0.046 0.000 1.185 276 W CB 0.866 30.258 29.460 -0.114 0.000 1.425 276 W HN 0.507 nan 8.180 nan 0.000 0.536 277 V N 3.690 123.717 119.914 0.189 0.000 2.378 277 V HA 0.416 4.548 4.120 0.020 0.000 0.288 277 V C -0.278 175.861 176.094 0.075 0.000 1.016 277 V CA -0.942 61.419 62.300 0.102 0.000 0.840 277 V CB 1.060 32.943 31.823 0.100 0.000 0.994 277 V HN 0.569 nan 8.190 nan 0.000 0.431 278 L N 6.486 127.724 121.223 0.024 0.000 2.272 278 L HA 0.693 5.045 4.340 0.020 0.000 0.289 278 L C -0.121 176.785 176.870 0.060 0.000 1.032 278 L CA -0.419 54.393 54.840 -0.047 0.000 0.810 278 L CB 1.151 42.983 42.059 -0.379 0.000 1.205 278 L HN 0.727 nan 8.230 nan 0.000 0.422 279 K N 1.537 122.014 120.400 0.128 0.000 2.565 279 K HA 0.627 4.959 4.320 0.020 0.000 0.251 279 K C 0.226 176.934 176.600 0.179 0.000 0.956 279 K CA -0.419 55.957 56.287 0.149 0.000 0.809 279 K CB 1.924 34.495 32.500 0.117 0.000 1.267 279 K HN 0.570 nan 8.250 nan 0.000 0.438 280 G N 2.106 111.012 108.800 0.177 0.000 2.143 280 G HA2 -0.255 3.717 3.960 0.020 0.000 0.248 280 G HA3 -0.255 3.717 3.960 0.020 0.000 0.248 280 G C -0.503 174.511 174.900 0.190 0.000 0.991 280 G CA 0.065 45.264 45.100 0.165 0.000 0.689 280 G HN 0.710 nan 8.290 nan 0.000 0.522 281 N N 0.410 119.257 118.700 0.245 0.000 2.379 281 N HA 0.163 4.915 4.740 0.020 0.000 0.260 281 N C 1.585 177.128 175.510 0.056 0.000 1.254 281 N CA 0.070 53.271 53.050 0.253 0.000 0.958 281 N CB 0.212 38.991 38.487 0.486 0.000 1.208 281 N HN 0.372 nan 8.380 nan 0.000 0.532 282 N N 0.400 118.994 118.700 -0.178 0.000 2.396 282 N HA -0.068 4.684 4.740 0.020 0.000 0.180 282 N C 0.144 175.325 175.510 -0.549 0.000 1.028 282 N CA 0.788 53.467 53.050 -0.617 0.000 0.893 282 N CB 0.043 37.472 38.487 -1.763 0.000 0.967 282 N HN 0.422 nan 8.380 nan 0.000 0.440 283 I N 1.224 121.529 120.570 -0.442 0.000 2.336 283 I HA 0.130 4.311 4.170 0.020 0.000 0.292 283 I C 1.200 177.088 176.117 -0.382 0.000 0.991 283 I CA -0.329 60.666 61.300 -0.509 0.000 1.227 283 I CB 1.980 39.377 38.000 -1.005 0.000 1.366 283 I HN 0.092 nan 8.210 nan 0.000 0.466 284 T N 1.718 116.124 114.554 -0.247 0.000 2.978 284 T HA 0.286 4.648 4.350 0.020 0.000 0.248 284 T C 0.358 175.096 174.700 0.062 0.000 1.018 284 T CA -0.087 62.031 62.100 0.029 0.000 1.026 284 T CB 0.215 69.110 68.868 0.045 0.000 1.032 284 T HN 0.548 nan 8.240 nan 0.000 0.485 285 K N 0.144 120.417 120.400 -0.211 0.000 2.555 285 K HA 0.535 4.867 4.320 0.020 0.000 0.279 285 K C -2.937 173.290 176.600 -0.622 0.000 0.986 285 K CA -2.092 54.067 56.287 -0.212 0.000 0.880 285 K CB 1.224 33.652 32.500 -0.119 0.000 1.474 285 K HN -0.403 nan 8.250 nan 0.000 0.433 286 P HA -0.239 nan 4.420 nan 0.000 0.220 286 P C 0.974 177.793 177.300 -0.803 0.000 1.144 286 P CA 1.929 64.290 63.100 -1.232 0.000 0.800 286 P CB -0.013 31.435 31.700 -0.419 0.000 0.772 287 A N -0.205 122.353 122.820 -0.436 0.000 2.019 287 A HA -0.190 4.141 4.320 0.020 0.000 0.219 287 A C 1.751 179.184 177.584 -0.252 0.000 1.164 287 A CA 1.670 53.556 52.037 -0.252 0.000 0.644 287 A CB -1.009 17.888 19.000 -0.172 0.000 0.805 287 A HN 0.143 nan 8.150 nan 0.000 0.449 288 D N -1.079 119.117 120.400 -0.340 0.000 2.340 288 D HA 0.029 4.681 4.640 0.020 0.000 0.220 288 D C 0.901 177.160 176.300 -0.069 0.000 1.039 288 D CA 0.171 54.027 54.000 -0.241 0.000 0.866 288 D CB -0.154 40.584 40.800 -0.105 0.000 0.913 288 D HN 0.387 nan 8.370 nan 0.000 0.523 289 F N 1.913 121.796 119.950 -0.111 0.000 2.186 289 F HA -0.134 4.406 4.527 0.022 0.000 0.299 289 F C 2.717 178.474 175.800 -0.071 0.000 1.090 289 F CA 0.521 58.482 58.000 -0.065 0.000 1.307 289 F CB -1.010 38.013 39.000 0.037 0.000 1.019 289 F HN -0.028 nan 8.300 nan 0.000 0.489 290 S N -1.425 114.333 115.700 0.096 0.000 2.395 290 S HA -0.124 4.358 4.470 0.020 0.000 0.225 290 S C 1.963 176.520 174.600 -0.071 0.000 1.027 290 S CA 1.433 59.642 58.200 0.015 0.000 0.965 290 S CB -1.100 62.098 63.200 -0.004 0.000 0.812 290 S HN 0.296 nan 8.310 nan 0.000 0.482 291 T N 0.970 115.403 114.554 -0.201 0.000 2.746 291 T HA -0.026 4.336 4.350 0.020 0.000 0.267 291 T C 0.557 174.990 174.700 -0.444 0.000 1.039 291 T CA 1.367 63.218 62.100 -0.415 0.000 1.142 291 T CB -0.421 68.004 68.868 -0.739 0.000 0.866 291 T HN 0.597 nan 8.240 nan 0.000 0.444 292 Y N 0.863 121.146 120.300 -0.029 0.000 2.658 292 Y HA 0.423 4.984 4.550 0.018 0.000 0.276 292 Y C 1.070 176.961 175.900 -0.015 0.000 1.167 292 Y CA -1.231 56.849 58.100 -0.033 0.000 1.230 292 Y CB -0.532 37.836 38.460 -0.152 0.000 1.144 292 Y HN -0.001 nan 8.280 nan 0.000 0.529 293 S N 0.759 116.505 115.700 0.076 0.000 3.614 293 S HA -0.155 4.327 4.470 0.020 0.000 0.360 293 S C -0.026 174.553 174.600 -0.036 0.000 1.023 293 S CA 0.229 58.447 58.200 0.030 0.000 1.114 293 S CB -1.620 61.606 63.200 0.043 0.000 0.907 293 S HN 0.261 nan 8.310 nan 0.000 0.470 294 I N 1.993 122.525 120.570 -0.063 0.000 2.371 294 I HA 0.345 4.527 4.170 0.020 0.000 0.290 294 I C 0.965 176.831 176.117 -0.419 0.000 1.028 294 I CA 0.435 61.553 61.300 -0.303 0.000 1.345 294 I CB 0.814 38.605 38.000 -0.349 0.000 1.407 294 I HN 0.111 nan 8.210 nan 0.000 0.501 295 T N 5.446 119.651 114.554 -0.581 0.000 2.907 295 T HA 0.600 4.962 4.350 0.020 0.000 0.292 295 T C -1.178 173.042 174.700 -0.799 0.000 1.043 295 T CA -0.434 61.389 62.100 -0.462 0.000 1.003 295 T CB 1.590 70.323 68.868 -0.226 0.000 1.084 295 T HN 0.401 nan 8.240 nan 0.000 0.483 296 W N 1.054 122.248 121.300 -0.177 0.000 2.915 296 W HA 0.593 5.256 4.660 0.004 0.000 0.337 296 W C 0.268 176.730 176.519 -0.094 0.000 1.102 296 W CA -0.703 56.552 57.345 -0.150 0.000 1.224 296 W CB 1.656 31.029 29.460 -0.145 0.000 1.416 296 W HN 0.805 nan 8.180 nan 0.000 0.503 297 T N -1.002 113.627 114.554 0.125 0.000 2.888 297 T HA 0.914 5.276 4.350 0.020 0.000 0.288 297 T C -0.240 174.421 174.700 -0.065 0.000 1.063 297 T CA -0.696 61.418 62.100 0.023 0.000 1.010 297 T CB 1.621 70.466 68.868 -0.039 0.000 1.214 297 T HN 0.616 nan 8.240 nan 0.000 0.533 298 A N 0.096 122.818 122.820 -0.163 0.000 2.420 298 A HA 0.856 5.188 4.320 0.020 0.000 0.291 298 A C -0.591 176.635 177.584 -0.597 0.000 1.228 298 A CA -0.480 51.275 52.037 -0.469 0.000 0.933 298 A CB 0.523 19.469 19.000 -0.089 0.000 1.428 298 A HN 1.035 nan 8.150 nan 0.000 0.493 299 D N -3.721 116.271 120.400 -0.681 0.000 2.609 299 D HA 0.403 5.055 4.640 0.020 0.000 0.239 299 D C 0.899 177.205 176.300 0.010 0.000 1.229 299 D CA 0.376 54.220 54.000 -0.260 0.000 0.808 299 D CB 1.418 42.075 40.800 -0.238 0.000 1.448 299 D HN 0.503 nan 8.370 nan 0.000 0.433 300 T N -0.932 113.663 114.554 0.069 0.000 2.962 300 T HA 0.040 4.401 4.350 0.020 0.000 0.270 300 T C 0.638 175.424 174.700 0.143 0.000 1.088 300 T CA 0.859 63.016 62.100 0.096 0.000 1.127 300 T CB -0.085 68.823 68.868 0.066 0.000 0.883 300 T HN 0.196 nan 8.240 nan 0.000 0.493 301 K N 1.508 122.027 120.400 0.198 0.000 2.221 301 K HA 0.496 4.828 4.320 0.020 0.000 0.243 301 K C -3.030 173.778 176.600 0.345 0.000 0.968 301 K CA -2.772 53.647 56.287 0.221 0.000 0.846 301 K CB 1.404 34.026 32.500 0.203 0.000 1.141 301 K HN -0.067 nan 8.250 nan 0.000 0.434 302 P HA -0.089 nan 4.420 nan 0.000 0.264 302 P C -1.404 176.179 177.300 0.473 0.000 1.183 302 P CA 0.572 63.855 63.100 0.305 0.000 0.763 302 P CB 0.103 31.987 31.700 0.307 0.000 0.807 303 Y N 0.244 120.662 120.300 0.197 0.000 2.705 303 Y HA 0.790 5.352 4.550 0.020 0.000 0.332 303 Y C -1.659 174.145 175.900 -0.160 0.000 1.221 303 Y CA -1.538 56.659 58.100 0.161 0.000 1.059 303 Y CB 0.675 39.185 38.460 0.083 0.000 1.298 303 Y HN 0.062 nan 8.280 nan 0.000 0.459 304 V N 1.790 121.627 119.914 -0.128 0.000 2.668 304 V HA 0.411 4.543 4.120 0.020 0.000 0.304 304 V C -1.067 175.140 176.094 0.188 0.000 1.071 304 V CA -0.998 61.168 62.300 -0.222 0.000 0.894 304 V CB 1.647 33.215 31.823 -0.424 0.000 1.008 304 V HN 0.902 nan 8.190 nan 0.000 0.425 305 N N 1.795 120.549 118.700 0.091 0.000 2.384 305 N HA 0.648 5.400 4.740 0.020 0.000 0.301 305 N C 0.185 175.578 175.510 -0.195 0.000 1.133 305 N CA -0.539 52.493 53.050 -0.030 0.000 0.853 305 N CB 2.070 40.445 38.487 -0.187 0.000 1.241 305 N HN 0.801 nan 8.380 nan 0.000 0.502 306 A N 0.913 123.425 122.820 -0.515 0.000 2.840 306 A HA 0.045 4.377 4.320 0.020 0.000 0.269 306 A C 0.459 177.755 177.584 -0.481 0.000 1.439 306 A CA -0.258 51.602 52.037 -0.295 0.000 1.083 306 A CB -0.783 17.876 19.000 -0.569 0.000 1.019 306 A HN 0.799 nan 8.150 nan 0.000 0.607 307 D N -0.671 119.189 120.400 -0.900 0.000 2.264 307 D HA -0.117 4.535 4.640 0.020 0.000 0.208 307 D C 1.433 177.775 176.300 0.071 0.000 0.966 307 D CA 1.570 55.120 54.000 -0.751 0.000 0.864 307 D CB -0.311 39.971 40.800 -0.862 0.000 0.933 307 D HN 0.266 nan 8.370 nan 0.000 0.499 308 S N -1.114 114.608 115.700 0.036 0.000 2.496 308 S HA -0.052 4.429 4.470 0.020 0.000 0.224 308 S C 0.358 175.091 174.600 0.223 0.000 0.996 308 S CA -0.060 58.195 58.200 0.093 0.000 0.927 308 S CB -0.600 62.614 63.200 0.023 0.000 0.774 308 S HN 0.462 nan 8.310 nan 0.000 0.524 309 W N 3.400 124.746 121.300 0.077 0.000 6.199 309 W HA -0.267 4.403 4.660 0.017 0.000 0.416 309 W C -0.741 175.826 176.519 0.080 0.000 1.636 309 W CA 1.069 58.476 57.345 0.105 0.000 1.040 309 W CB -1.826 27.678 29.460 0.073 0.000 2.854 309 W HN 0.332 nan 8.180 nan 0.000 1.467 310 T N -0.965 113.607 114.554 0.029 0.000 2.906 310 T HA 0.598 4.960 4.350 0.020 0.000 0.295 310 T C 0.128 174.828 174.700 0.001 0.000 1.061 310 T CA -0.637 61.466 62.100 0.005 0.000 1.000 310 T CB 1.742 70.616 68.868 0.010 0.000 1.103 310 T HN 0.039 nan 8.240 nan 0.000 0.486 311 S N 1.572 117.256 115.700 -0.027 0.000 2.533 311 S HA 0.313 4.795 4.470 0.020 0.000 0.282 311 S C 1.504 175.979 174.600 -0.208 0.000 1.304 311 S CA -0.194 57.970 58.200 -0.060 0.000 1.063 311 S CB 0.712 63.897 63.200 -0.025 0.000 0.881 311 S HN 0.980 nan 8.310 nan 0.000 0.493 312 T N -0.337 113.930 114.554 -0.479 0.000 3.069 312 T HA 0.497 4.859 4.350 0.020 0.000 0.252 312 T C 0.733 175.218 174.700 -0.358 0.000 1.053 312 T CA 0.147 61.929 62.100 -0.531 0.000 0.964 312 T CB 0.123 68.408 68.868 -0.972 0.000 1.005 312 T HN 0.718 nan 8.240 nan 0.000 0.532 313 G N 0.814 109.471 108.800 -0.238 0.000 2.588 313 G HA2 0.560 4.532 3.960 0.020 0.000 0.281 313 G HA3 0.560 4.532 3.960 0.020 0.000 0.281 313 G C -0.943 173.939 174.900 -0.029 0.000 1.223 313 G CA -0.078 44.951 45.100 -0.119 0.000 0.871 313 G HN 0.567 nan 8.290 nan 0.000 0.492 314 T N -2.737 111.835 114.554 0.029 0.000 2.858 314 T HA 0.799 5.161 4.350 0.020 0.000 0.285 314 T C -1.551 173.276 174.700 0.211 0.000 1.052 314 T CA -0.772 61.382 62.100 0.089 0.000 1.009 314 T CB 2.431 71.325 68.868 0.043 0.000 1.241 314 T HN 1.059 nan 8.240 nan 0.000 0.542 315 F N 1.040 121.005 119.950 0.026 0.000 2.596 315 F HA 0.618 5.157 4.527 0.020 0.000 0.311 315 F C -2.641 173.175 175.800 0.027 0.000 1.116 315 F CA -1.860 56.167 58.000 0.044 0.000 0.957 315 F CB 1.278 40.322 39.000 0.073 0.000 1.250 315 F HN 0.528 nan 8.300 nan 0.000 0.444 316 P HA 0.183 nan 4.420 nan 0.000 0.271 316 P C -0.832 176.350 177.300 -0.196 0.000 1.233 316 P CA -0.265 62.640 63.100 -0.325 0.000 0.789 316 P CB 0.317 31.784 31.700 -0.387 0.000 0.951 317 T N -1.740 112.756 114.554 -0.096 0.000 2.902 317 T HA 0.145 4.507 4.350 0.020 0.000 0.301 317 T C 0.317 174.963 174.700 -0.090 0.000 1.012 317 T CA -0.785 61.284 62.100 -0.050 0.000 1.151 317 T CB -0.181 68.659 68.868 -0.046 0.000 0.946 317 T HN 0.107 nan 8.240 nan 0.000 0.542 318 V N 4.022 123.874 119.914 -0.104 0.000 2.540 318 V HA 0.275 4.407 4.120 0.020 0.000 0.297 318 V C 1.591 177.477 176.094 -0.346 0.000 1.024 318 V CA 0.444 62.557 62.300 -0.311 0.000 1.105 318 V CB -0.505 31.050 31.823 -0.447 0.000 0.938 318 V HN 1.214 nan 8.190 nan 0.000 0.482 319 A N 5.986 128.580 122.820 -0.377 0.000 1.821 319 A HA 0.021 4.353 4.320 0.020 0.000 0.215 319 A C 0.977 178.439 177.584 -0.203 0.000 1.214 319 A CA 1.155 53.081 52.037 -0.185 0.000 0.608 319 A CB -0.641 18.371 19.000 0.019 0.000 0.862 319 A HN 0.894 nan 8.150 nan 0.000 0.448 320 Y N -0.442 119.807 120.300 -0.085 0.000 2.285 320 Y HA 0.372 4.933 4.550 0.019 0.000 0.356 320 Y C 0.368 176.291 175.900 0.038 0.000 1.267 320 Y CA -0.631 57.443 58.100 -0.044 0.000 1.574 320 Y CB -0.210 38.193 38.460 -0.094 0.000 1.378 320 Y HN 0.341 nan 8.280 nan 0.000 0.679 321 N N -0.060 118.789 118.700 0.249 0.000 2.417 321 N HA 0.438 5.189 4.740 0.020 0.000 0.300 321 N C -1.807 173.919 175.510 0.359 0.000 1.102 321 N CA -0.703 52.453 53.050 0.176 0.000 0.886 321 N CB 0.774 39.304 38.487 0.072 0.000 1.203 321 N HN 0.678 nan 8.380 nan 0.000 0.496 322 Y N -1.095 119.216 120.300 0.019 0.000 2.565 322 Y HA 0.507 5.069 4.550 0.020 0.000 0.330 322 Y C -1.625 174.244 175.900 -0.052 0.000 1.150 322 Y CA -1.428 56.681 58.100 0.015 0.000 1.055 322 Y CB 0.551 38.980 38.460 -0.051 0.000 1.337 322 Y HN 0.370 nan 8.280 nan 0.000 0.457 323 S N 3.047 118.713 115.700 -0.056 0.000 2.718 323 S HA 0.632 5.113 4.470 0.020 0.000 0.294 323 S C -3.071 171.564 174.600 0.057 0.000 1.157 323 S CA -1.167 56.959 58.200 -0.123 0.000 1.121 323 S CB 1.175 64.350 63.200 -0.041 0.000 1.015 323 S HN 0.669 nan 8.310 nan 0.000 0.479 324 P HA 0.377 nan 4.420 nan 0.000 0.279 324 P C 0.308 177.694 177.300 0.144 0.000 1.239 324 P CA -0.474 62.741 63.100 0.191 0.000 0.789 324 P CB 1.356 33.156 31.700 0.167 0.000 0.933 325 V N 0.400 120.426 119.914 0.186 0.000 3.134 325 V HA 0.506 4.638 4.120 0.020 0.000 0.313 325 V C 0.628 176.791 176.094 0.115 0.000 1.069 325 V CA -0.711 61.664 62.300 0.126 0.000 1.048 325 V CB 0.554 32.448 31.823 0.118 0.000 1.119 325 V HN 0.739 nan 8.190 nan 0.000 0.461 326 S N 1.523 117.282 115.700 0.098 0.000 2.576 326 S HA 0.418 4.899 4.470 0.020 0.000 0.272 326 S C 1.344 176.030 174.600 0.143 0.000 1.352 326 S CA 0.027 58.296 58.200 0.115 0.000 1.021 326 S CB 0.861 64.125 63.200 0.106 0.000 0.887 326 S HN 1.822 nan 8.310 nan 0.000 0.542 327 A N 1.083 124.021 122.820 0.197 0.000 1.940 327 A HA -0.154 4.178 4.320 0.020 0.000 0.219 327 A C 2.259 180.090 177.584 0.412 0.000 1.176 327 A CA 1.976 54.194 52.037 0.301 0.000 0.631 327 A CB -1.240 17.936 19.000 0.294 0.000 0.814 327 A HN 0.908 nan 8.150 nan 0.000 0.446 328 Q N -0.592 119.418 119.800 0.349 0.000 2.124 328 Q HA -0.172 4.180 4.340 0.020 0.000 0.202 328 Q C 2.046 178.003 176.000 -0.072 0.000 0.977 328 Q CA 1.996 57.886 55.803 0.144 0.000 0.850 328 Q CB -0.978 27.867 28.738 0.180 0.000 0.901 328 Q HN 0.647 nan 8.270 nan 0.000 0.429 329 c N -0.880 117.723 118.600 0.005 0.000 2.440 329 c HA -0.035 4.547 4.570 0.020 0.000 0.278 329 c C 2.608 176.655 174.090 -0.071 0.000 1.295 329 c CA 0.954 57.265 56.329 -0.030 0.000 1.738 329 c CB -1.212 41.307 42.510 0.014 0.000 1.987 329 c HN 0.597 nan 8.230 nan 0.000 0.492 330 V N 0.748 120.633 119.914 -0.049 0.000 2.407 330 V HA -0.117 4.014 4.120 0.020 0.000 0.248 330 V C 2.496 178.448 176.094 -0.237 0.000 1.055 330 V CA 2.684 64.928 62.300 -0.094 0.000 1.049 330 V CB -1.042 30.745 31.823 -0.060 0.000 0.662 330 V HN 0.513 nan 8.190 nan 0.000 0.455 331 K N 1.040 121.218 120.400 -0.370 0.000 2.097 331 K HA -0.166 4.166 4.320 0.020 0.000 0.206 331 K C 1.675 177.971 176.600 -0.506 0.000 1.049 331 K CA 2.331 58.187 56.287 -0.718 0.000 0.933 331 K CB -0.634 30.921 32.500 -1.574 0.000 0.717 331 K HN 0.658 nan 8.250 nan 0.000 0.442 332 D N -0.266 119.925 120.400 -0.348 0.000 2.154 332 D HA -0.047 4.604 4.640 0.020 0.000 0.211 332 D C 1.738 177.953 176.300 -0.142 0.000 0.977 332 D CA 1.103 54.969 54.000 -0.222 0.000 0.869 332 D CB -0.105 40.608 40.800 -0.144 0.000 1.022 332 D HN 0.022 nan 8.370 nan 0.000 0.461 333 K N 0.445 120.802 120.400 -0.073 0.000 2.098 333 K HA 0.087 4.419 4.320 0.020 0.000 0.203 333 K C 1.896 178.576 176.600 0.135 0.000 1.051 333 K CA -0.041 56.284 56.287 0.064 0.000 0.957 333 K CB -0.736 31.836 32.500 0.119 0.000 0.738 333 K HN -0.041 nan 8.250 nan 0.000 0.447 334 L N 1.574 122.799 121.223 0.002 0.000 2.103 334 L HA -0.159 4.192 4.340 0.020 0.000 0.215 334 L C -1.272 175.538 176.870 -0.101 0.000 1.080 334 L CA 1.920 56.758 54.840 -0.004 0.000 0.764 334 L CB -1.054 40.912 42.059 -0.155 0.000 0.890 334 L HN 0.133 nan 8.230 nan 0.000 0.435 335 P HA -0.045 nan 4.420 nan 0.000 0.228 335 P C 0.981 178.181 177.300 -0.167 0.000 1.151 335 P CA 1.473 64.359 63.100 -0.357 0.000 0.770 335 P CB -0.190 31.259 31.700 -0.419 0.000 0.786 336 G N -3.448 105.299 108.800 -0.090 0.000 3.393 336 G HA2 0.012 3.984 3.960 0.020 0.000 0.255 336 G HA3 0.012 3.984 3.960 0.020 0.000 0.255 336 G C 0.432 175.151 174.900 -0.302 0.000 1.097 336 G CA 0.109 45.098 45.100 -0.186 0.000 0.780 336 G HN 0.211 nan 8.290 nan 0.000 0.540 337 Y N 0.150 120.469 120.300 0.031 0.000 2.652 337 Y HA 0.489 5.050 4.550 0.019 0.000 0.275 337 Y C 1.787 177.822 175.900 0.226 0.000 1.133 337 Y CA -0.256 57.928 58.100 0.140 0.000 1.246 337 Y CB 0.451 39.044 38.460 0.222 0.000 1.334 337 Y HN 0.168 nan 8.280 nan 0.000 0.493 338 A N 1.043 124.036 122.820 0.287 0.000 2.425 338 A HA 0.540 4.872 4.320 0.020 0.000 0.249 338 A C 0.932 178.604 177.584 0.148 0.000 1.084 338 A CA 0.776 52.916 52.037 0.171 0.000 0.781 338 A CB -0.706 18.347 19.000 0.088 0.000 1.019 338 A HN 0.704 nan 8.150 nan 0.000 0.490 339 G N -0.657 108.239 108.800 0.161 0.000 2.610 339 G HA2 0.294 4.266 3.960 0.020 0.000 0.304 339 G HA3 0.294 4.266 3.960 0.020 0.000 0.304 339 G C -0.046 174.968 174.900 0.189 0.000 1.309 339 G CA 0.002 45.216 45.100 0.190 0.000 0.906 339 G HN 2.312 nan 8.290 nan 0.000 0.521 340 V N -1.730 118.255 119.914 0.118 0.000 3.036 340 V HA 0.831 4.963 4.120 0.020 0.000 0.308 340 V C 1.799 177.905 176.094 0.019 0.000 1.070 340 V CA 0.913 63.249 62.300 0.060 0.000 1.056 340 V CB 0.851 32.701 31.823 0.045 0.000 1.084 340 V HN 3.085 nan 8.190 nan 0.000 0.471 341 G N 1.983 110.769 108.800 -0.023 0.000 2.184 341 G HA2 -0.237 3.735 3.960 0.020 0.000 0.264 341 G HA3 -0.237 3.735 3.960 0.020 0.000 0.264 341 G C 0.514 175.369 174.900 -0.074 0.000 0.975 341 G CA 0.477 45.549 45.100 -0.047 0.000 0.642 341 G HN 0.805 nan 8.290 nan 0.000 0.536 342 K N 0.455 120.806 120.400 -0.083 0.000 2.417 342 K HA 0.197 4.529 4.320 0.020 0.000 0.196 342 K C 1.036 177.519 176.600 -0.196 0.000 1.023 342 K CA 0.013 56.226 56.287 -0.124 0.000 1.122 342 K CB -0.418 32.055 32.500 -0.045 0.000 0.850 342 K HN 0.608 nan 8.250 nan 0.000 0.521 343 N N 1.038 119.620 118.700 -0.196 0.000 2.721 343 N HA -0.208 4.544 4.740 0.020 0.000 0.249 343 N C -0.725 174.591 175.510 -0.325 0.000 1.072 343 N CA 0.706 53.631 53.050 -0.208 0.000 0.710 343 N CB -1.510 36.891 38.487 -0.143 0.000 0.993 343 N HN 0.265 nan 8.380 nan 0.000 0.547 344 L N -4.423 116.439 121.223 -0.602 0.000 3.717 344 L HA -0.304 4.048 4.340 0.020 0.000 0.414 344 L C 0.593 177.021 176.870 -0.737 0.000 1.228 344 L CA 0.548 54.684 54.840 -1.174 0.000 0.918 344 L CB -2.404 39.265 42.059 -0.650 0.000 1.865 344 L HN 0.440 nan 8.230 nan 0.000 0.922 345 A N 0.340 122.929 122.820 -0.385 0.000 2.440 345 A HA 0.567 4.899 4.320 0.020 0.000 0.251 345 A C 0.944 178.568 177.584 0.067 0.000 1.089 345 A CA 0.677 52.683 52.037 -0.051 0.000 0.779 345 A CB 0.270 19.270 19.000 0.000 0.000 1.022 345 A HN 0.411 nan 8.150 nan 0.000 0.492 346 T N 0.374 114.933 114.554 0.009 0.000 2.895 346 T HA 0.533 4.895 4.350 0.020 0.000 0.283 346 T C -0.337 174.233 174.700 -0.216 0.000 1.014 346 T CA -0.738 61.245 62.100 -0.194 0.000 1.037 346 T CB 1.116 69.924 68.868 -0.101 0.000 1.006 346 T HN 0.578 nan 8.240 nan 0.000 0.468 347 L N 2.875 123.898 121.223 -0.333 0.000 2.278 347 L HA 0.540 4.892 4.340 0.020 0.000 0.287 347 L C 0.377 177.126 176.870 -0.202 0.000 1.072 347 L CA 0.407 54.887 54.840 -0.600 0.000 0.819 347 L CB 0.505 42.284 42.059 -0.467 0.000 1.176 347 L HN 1.052 nan 8.230 nan 0.000 0.435 348 T N 1.261 115.718 114.554 -0.162 0.000 2.932 348 T HA 0.350 4.711 4.350 0.020 0.000 0.289 348 T C 1.245 175.937 174.700 -0.013 0.000 1.039 348 T CA 0.021 62.104 62.100 -0.028 0.000 1.024 348 T CB 1.334 70.201 68.868 -0.001 0.000 1.090 348 T HN 0.745 nan 8.240 nan 0.000 0.496 349 S N 1.818 117.530 115.700 0.020 0.000 2.442 349 S HA -0.102 4.379 4.470 0.020 0.000 0.236 349 S C 1.836 176.448 174.600 0.019 0.000 1.007 349 S CA 1.754 59.968 58.200 0.024 0.000 0.965 349 S CB -1.079 62.138 63.200 0.028 0.000 0.773 349 S HN 0.813 nan 8.310 nan 0.000 0.504 350 T N 2.422 116.988 114.554 0.019 0.000 2.833 350 T HA 0.094 4.456 4.350 0.020 0.000 0.269 350 T C 1.890 176.609 174.700 0.032 0.000 1.054 350 T CA 1.340 63.455 62.100 0.025 0.000 1.135 350 T CB -0.579 68.305 68.868 0.028 0.000 0.869 350 T HN 0.668 nan 8.240 nan 0.000 0.466 351 A N -0.347 122.492 122.820 0.032 0.000 2.238 351 A HA 0.158 4.490 4.320 0.020 0.000 0.208 351 A C 2.266 179.878 177.584 0.046 0.000 1.177 351 A CA 0.204 52.278 52.037 0.061 0.000 0.804 351 A CB -0.809 18.249 19.000 0.097 0.000 0.823 351 A HN 0.606 nan 8.150 nan 0.000 0.482 352 c N -1.030 117.585 118.600 0.025 0.000 2.611 352 c HA 0.609 5.191 4.570 0.020 0.000 0.283 352 c C 1.320 175.422 174.090 0.021 0.000 1.340 352 c CA 1.180 57.522 56.329 0.021 0.000 1.716 352 c CB -0.200 42.322 42.510 0.020 0.000 2.134 352 c HN 0.821 nan 8.230 nan 0.000 0.526 353 K N 0.000 120.413 120.400 0.022 0.000 2.780 353 K HA 0.000 4.332 4.320 0.020 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