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 3anr_1_C DATA FIRST_RESID 134 DATA SEQUENCE KVYNDGYDDD NYDYIVKNGE KWMDRYEIDS LIGKGSFGQV VKAYDRVEQE DATA SEQUENCE WVAIKIIKNK KAFLNQAQIE VRLLELMNKH DTEMKYYIVH LKRHFMFRNH DATA SEQUENCE LCLVFEMLSY NLYDLLRNTN FRGVSLNLTR KFAQQMCTAL LFLATPELSI DATA SEQUENCE IHCDLKPENI LLCNPKRSAI KIVDFGSSCQ LGQRIYQXIQ SRFYRSPEVL DATA SEQUENCE LGMPYDLAID MWSLGCILVE MHTGEPLFSG ANEVDQMNKI VEVLGIPPAH DATA SEQUENCE ILDQAPKARK FFEKLPDGTW NLKXXXXXXR EYKPPGTRKL HNILGVETGG DATA SEQUENCE PGGRXXXXSG HTVADYLKFK DLILRMLDYD PKTRIQPYYA LQHSFFKK 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 134 K HA 0.000 nan 4.320 nan 0.000 0.191 134 K C 0.000 176.396 176.600 -0.340 0.000 0.988 134 K CA 0.000 56.137 56.287 -0.251 0.000 0.838 134 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 135 V N 2.251 121.948 119.914 -0.362 0.000 2.555 135 V HA 0.841 4.962 4.120 0.001 0.000 0.302 135 V C -1.656 174.244 176.094 -0.324 0.000 1.038 135 V CA -1.074 61.063 62.300 -0.270 0.000 0.887 135 V CB 1.386 33.124 31.823 -0.142 0.000 0.991 135 V HN 0.416 nan 8.190 nan 0.000 0.434 136 Y N 4.723 125.019 120.300 -0.007 0.000 2.393 136 Y HA 0.466 5.017 4.550 0.001 0.000 0.341 136 Y C 0.931 176.859 175.900 0.048 0.000 0.988 136 Y CA -0.927 57.192 58.100 0.032 0.000 1.078 136 Y CB 1.058 39.557 38.460 0.064 0.000 1.203 136 Y HN 0.777 nan 8.280 nan 0.000 0.453 137 N N 1.831 120.666 118.700 0.225 0.000 2.708 137 N HA -0.258 4.483 4.740 0.001 0.000 0.249 137 N C -0.831 174.767 175.510 0.147 0.000 1.097 137 N CA 1.554 54.724 53.050 0.199 0.000 0.710 137 N CB -1.145 37.505 38.487 0.272 0.000 1.032 137 N HN 0.855 nan 8.380 nan 0.000 0.551 138 D N -3.001 117.411 120.400 0.020 0.000 3.017 138 D HA -0.086 4.555 4.640 0.001 0.000 0.220 138 D C 1.026 177.125 176.300 -0.335 0.000 1.141 138 D CA 2.257 56.177 54.000 -0.133 0.000 0.848 138 D CB -1.469 39.263 40.800 -0.114 0.000 1.102 138 D HN 1.000 nan 8.370 nan 0.000 0.427 139 G N -1.857 106.835 108.800 -0.180 0.000 2.175 139 G HA2 -0.436 3.524 3.960 0.001 0.000 0.244 139 G HA3 -0.436 3.524 3.960 0.001 0.000 0.244 139 G C 0.766 175.551 174.900 -0.190 0.000 0.982 139 G CA 0.309 45.291 45.100 -0.196 0.000 0.641 139 G HN 0.389 nan 8.290 nan 0.000 0.527 140 Y N 1.225 121.534 120.300 0.014 0.000 2.420 140 Y HA 0.272 4.823 4.550 0.001 0.000 0.292 140 Y C 1.375 177.202 175.900 -0.122 0.000 1.119 140 Y CA 0.493 58.535 58.100 -0.098 0.000 1.229 140 Y CB 0.166 38.643 38.460 0.029 0.000 1.026 140 Y HN 0.217 nan 8.280 nan 0.000 0.554 141 D N 0.114 120.635 120.400 0.202 0.000 2.268 141 D HA 0.162 4.802 4.640 0.001 0.000 0.249 141 D C -0.246 176.072 176.300 0.031 0.000 1.008 141 D CA -0.493 53.594 54.000 0.145 0.000 0.939 141 D CB 0.988 41.910 40.800 0.203 0.000 1.170 141 D HN 0.101 nan 8.370 nan 0.000 0.468 142 D N -1.143 119.213 120.400 -0.074 0.000 2.539 142 D HA 0.072 4.713 4.640 0.001 0.000 0.276 142 D C 0.500 176.530 176.300 -0.450 0.000 1.206 142 D CA -0.415 53.497 54.000 -0.147 0.000 1.081 142 D CB 0.245 40.981 40.800 -0.106 0.000 1.142 142 D HN 0.283 nan 8.370 nan 0.000 0.595 143 D N -1.434 118.699 120.400 -0.445 0.000 2.312 143 D HA -0.123 4.518 4.640 0.001 0.000 0.211 143 D C 0.538 176.380 176.300 -0.764 0.000 0.964 143 D CA 0.510 54.107 54.000 -0.672 0.000 0.877 143 D CB -0.673 39.943 40.800 -0.306 0.000 0.924 143 D HN 0.212 nan 8.370 nan 0.000 0.515 144 N N -0.915 117.456 118.700 -0.548 0.000 2.313 144 N HA 0.052 4.793 4.740 0.001 0.000 0.207 144 N C -0.570 174.690 175.510 -0.417 0.000 1.141 144 N CA -0.142 52.587 53.050 -0.535 0.000 0.830 144 N CB -0.292 38.048 38.487 -0.245 0.000 1.008 144 N HN 0.081 nan 8.380 nan 0.000 0.481 145 Y N -2.443 117.785 120.300 -0.121 0.000 4.907 145 Y HA -0.291 4.260 4.550 0.002 0.000 0.246 145 Y C -0.207 175.737 175.900 0.074 0.000 0.968 145 Y CA -0.052 58.026 58.100 -0.038 0.000 1.961 145 Y CB -2.376 36.093 38.460 0.015 0.000 1.487 145 Y HN 0.179 nan 8.280 nan 0.000 0.575 146 D N -0.048 120.421 120.400 0.115 0.000 2.304 146 D HA 0.183 4.823 4.640 0.001 0.000 0.247 146 D C 0.021 176.430 176.300 0.181 0.000 1.089 146 D CA -0.423 53.663 54.000 0.144 0.000 0.910 146 D CB 0.559 41.375 40.800 0.027 0.000 1.199 146 D HN 0.171 nan 8.370 nan 0.000 0.426 147 Y N 1.723 122.019 120.300 -0.006 0.000 2.402 147 Y HA 0.191 4.741 4.550 0.001 0.000 0.333 147 Y C 0.312 176.227 175.900 0.025 0.000 1.076 147 Y CA -0.219 57.810 58.100 -0.118 0.000 1.299 147 Y CB 0.250 38.442 38.460 -0.447 0.000 1.197 147 Y HN 0.241 nan 8.280 nan 0.000 0.517 148 I N 7.676 127.995 120.570 -0.419 0.000 2.483 148 I HA 0.028 4.199 4.170 0.001 0.000 0.291 148 I C -0.405 175.605 176.117 -0.178 0.000 1.112 148 I CA -0.194 60.973 61.300 -0.222 0.000 1.350 148 I CB -0.072 37.826 38.000 -0.170 0.000 1.419 148 I HN 0.315 nan 8.210 nan 0.000 0.523 149 V N 7.985 127.960 119.914 0.102 0.000 2.521 149 V HA 0.077 4.198 4.120 0.001 0.000 0.286 149 V C 0.442 176.649 176.094 0.189 0.000 1.034 149 V CA -0.103 62.358 62.300 0.270 0.000 1.045 149 V CB 0.413 32.384 31.823 0.246 0.000 0.974 149 V HN 0.625 nan 8.190 nan 0.000 0.480 150 K N 4.700 125.253 120.400 0.255 0.000 2.535 150 K HA 0.366 4.687 4.320 0.001 0.000 0.253 150 K C -0.501 176.205 176.600 0.177 0.000 0.953 150 K CA -0.591 55.808 56.287 0.187 0.000 0.863 150 K CB 1.168 33.785 32.500 0.196 0.000 1.111 150 K HN 0.642 nan 8.250 nan 0.000 0.431 151 N N 1.387 120.161 118.700 0.123 0.000 2.357 151 N HA -0.085 4.655 4.740 0.001 0.000 0.257 151 N C 1.112 176.680 175.510 0.097 0.000 1.250 151 N CA 1.458 54.566 53.050 0.097 0.000 0.862 151 N CB 0.891 39.422 38.487 0.074 0.000 1.066 151 N HN 0.974 nan 8.380 nan 0.000 0.468 152 G N 1.040 109.890 108.800 0.084 0.000 2.268 152 G HA2 -0.321 3.640 3.960 0.001 0.000 0.240 152 G HA3 -0.321 3.640 3.960 0.001 0.000 0.240 152 G C 0.144 175.099 174.900 0.091 0.000 1.010 152 G CA 0.384 45.530 45.100 0.078 0.000 0.618 152 G HN 0.712 nan 8.290 nan 0.000 0.516 153 E N 1.531 121.814 120.200 0.138 0.000 2.437 153 E HA 0.380 4.731 4.350 0.001 0.000 0.263 153 E C 0.449 177.128 176.600 0.132 0.000 1.030 153 E CA 0.367 56.893 56.400 0.210 0.000 0.934 153 E CB 0.176 30.104 29.700 0.380 0.000 0.943 153 E HN 0.590 nan 8.360 nan 0.000 0.444 154 K N 3.421 123.942 120.400 0.200 0.000 2.426 154 K HA 0.341 4.662 4.320 0.001 0.000 0.254 154 K C -1.412 175.382 176.600 0.323 0.000 0.936 154 K CA -0.915 55.442 56.287 0.117 0.000 0.801 154 K CB 1.007 33.546 32.500 0.066 0.000 1.139 154 K HN 0.268 nan 8.250 nan 0.000 0.424 155 W N 4.175 125.454 121.300 -0.036 0.000 2.438 155 W HA 0.353 5.014 4.660 0.002 0.000 0.324 155 W C 0.447 176.849 176.519 -0.195 0.000 1.119 155 W CA -1.734 55.472 57.345 -0.231 0.000 1.221 155 W CB 0.286 29.261 29.460 -0.808 0.000 1.253 155 W HN 0.766 nan 8.180 nan 0.000 0.555 156 M N 1.655 121.316 119.600 0.102 0.000 2.545 156 M HA -0.344 4.137 4.480 0.001 0.000 0.192 156 M C 0.404 176.691 176.300 -0.021 0.000 0.512 156 M CA 1.677 56.994 55.300 0.029 0.000 0.508 156 M CB -1.494 31.038 32.600 -0.114 0.000 1.844 156 M HN 0.555 nan 8.290 nan 0.000 0.756 157 D N -0.328 120.082 120.400 0.018 0.000 2.751 157 D HA -0.218 4.423 4.640 0.001 0.000 0.233 157 D C 0.706 176.933 176.300 -0.122 0.000 1.149 157 D CA 1.928 55.911 54.000 -0.028 0.000 0.682 157 D CB -0.156 40.630 40.800 -0.023 0.000 1.068 157 D HN 0.831 nan 8.370 nan 0.000 0.429 158 R N -1.477 118.908 120.500 -0.192 0.000 3.350 158 R HA 0.107 4.448 4.340 0.001 0.000 0.148 158 R C -0.195 175.774 176.300 -0.552 0.000 0.732 158 R CA -0.158 55.680 56.100 -0.437 0.000 1.152 158 R CB 0.429 30.319 30.300 -0.683 0.000 1.613 158 R HN 0.084 nan 8.270 nan 0.000 0.529 159 Y N 2.228 122.417 120.300 -0.186 0.000 2.320 159 Y HA 0.375 4.925 4.550 0.001 0.000 0.334 159 Y C -0.672 175.070 175.900 -0.265 0.000 1.055 159 Y CA -0.669 57.284 58.100 -0.245 0.000 1.143 159 Y CB 1.611 39.881 38.460 -0.317 0.000 1.193 159 Y HN 0.002 nan 8.280 nan 0.000 0.477 160 E N 4.094 124.258 120.200 -0.060 0.000 2.114 160 E HA 0.318 4.669 4.350 0.001 0.000 0.266 160 E C -0.810 175.756 176.600 -0.057 0.000 0.896 160 E CA -0.713 55.654 56.400 -0.055 0.000 0.750 160 E CB 1.227 30.930 29.700 0.005 0.000 1.121 160 E HN 0.399 nan 8.360 nan 0.000 0.413 161 I N 2.728 123.196 120.570 -0.169 0.000 2.618 161 I HA -0.039 4.132 4.170 0.001 0.000 0.284 161 I C 0.975 177.113 176.117 0.035 0.000 1.146 161 I CA 0.491 61.706 61.300 -0.141 0.000 1.425 161 I CB 0.553 38.426 38.000 -0.211 0.000 1.383 161 I HN 0.692 nan 8.210 nan 0.000 0.562 162 D N 4.090 124.550 120.400 0.100 0.000 2.527 162 D HA 0.053 4.694 4.640 0.001 0.000 0.249 162 D C 0.156 176.495 176.300 0.065 0.000 1.029 162 D CA 0.722 54.798 54.000 0.127 0.000 0.951 162 D CB 0.672 41.580 40.800 0.181 0.000 1.093 162 D HN 0.677 nan 8.370 nan 0.000 0.464 163 S N -0.963 114.763 115.700 0.043 0.000 2.587 163 S HA 0.375 4.846 4.470 0.001 0.000 0.269 163 S C -1.395 173.227 174.600 0.037 0.000 1.154 163 S CA -1.031 57.191 58.200 0.035 0.000 0.824 163 S CB 0.911 64.117 63.200 0.011 0.000 1.118 163 S HN 0.196 nan 8.310 nan 0.000 0.462 164 L N 1.869 123.120 121.223 0.047 0.000 2.367 164 L HA 0.557 4.897 4.340 0.001 0.000 0.275 164 L C 0.576 177.466 176.870 0.034 0.000 1.129 164 L CA 0.005 54.877 54.840 0.053 0.000 0.839 164 L CB 0.452 42.546 42.059 0.057 0.000 1.133 164 L HN 0.808 nan 8.230 nan 0.000 0.453 165 I N 0.965 121.557 120.570 0.037 0.000 4.310 165 I HA 0.648 4.819 4.170 0.001 0.000 0.328 165 I C 0.350 176.493 176.117 0.043 0.000 1.406 165 I CA -0.109 61.206 61.300 0.024 0.000 1.174 165 I CB 0.413 38.411 38.000 -0.003 0.000 1.279 165 I HN 0.591 nan 8.210 nan 0.000 0.471 166 G N 1.264 110.100 108.800 0.059 0.000 2.633 166 G HA2 0.381 4.342 3.960 0.001 0.000 0.299 166 G HA3 0.381 4.342 3.960 0.001 0.000 0.299 166 G C -1.985 172.946 174.900 0.053 0.000 1.501 166 G CA -0.607 44.537 45.100 0.073 0.000 0.887 166 G HN -0.020 nan 8.290 nan 0.000 0.561 167 K N -0.325 120.067 120.400 -0.013 0.000 2.395 167 K HA 0.887 5.208 4.320 0.001 0.000 0.247 167 K C -0.231 176.187 176.600 -0.303 0.000 0.973 167 K CA -0.452 55.747 56.287 -0.147 0.000 0.828 167 K CB 2.631 35.064 32.500 -0.112 0.000 1.272 167 K HN 1.239 nan 8.250 nan 0.000 0.439 168 G N -0.635 107.781 108.800 -0.640 0.000 2.466 168 G HA2 0.108 4.069 3.960 0.001 0.000 0.291 168 G HA3 0.108 4.069 3.960 0.001 0.000 0.291 168 G C 0.327 174.725 174.900 -0.837 0.000 1.460 168 G CA -0.268 44.359 45.100 -0.789 0.000 0.791 168 G HN 0.427 nan 8.290 nan 0.000 0.505 169 S N -0.509 114.899 115.700 -0.486 0.000 2.419 169 S HA -0.126 4.344 4.470 0.001 0.000 0.233 169 S C 2.050 176.295 174.600 -0.592 0.000 1.016 169 S CA 2.129 60.128 58.200 -0.336 0.000 0.974 169 S CB -0.588 62.607 63.200 -0.009 0.000 0.786 169 S HN 1.113 nan 8.310 nan 0.000 0.492 170 F N 1.587 121.396 119.950 -0.234 0.000 2.325 170 F HA 0.533 5.061 4.527 0.001 0.000 0.299 170 F C 1.318 176.934 175.800 -0.306 0.000 1.090 170 F CA -0.198 57.644 58.000 -0.264 0.000 1.392 170 F CB -0.915 38.070 39.000 -0.025 0.000 1.053 170 F HN 0.471 nan 8.300 nan 0.000 0.521 171 G N -0.081 108.325 108.800 -0.657 0.000 2.384 171 G HA2 0.222 4.183 3.960 0.001 0.000 0.113 171 G HA3 0.222 4.183 3.960 0.001 0.000 0.113 171 G C -1.448 173.295 174.900 -0.262 0.000 1.224 171 G CA -0.408 44.548 45.100 -0.240 0.000 1.126 171 G HN 0.389 nan 8.290 nan 0.000 0.461 172 Q N -1.267 118.604 119.800 0.117 0.000 2.528 172 Q HA 0.735 5.075 4.340 0.001 0.000 0.289 172 Q C -1.370 174.815 176.000 0.308 0.000 1.091 172 Q CA -0.997 54.898 55.803 0.154 0.000 0.797 172 Q CB 3.304 32.105 28.738 0.106 0.000 1.466 172 Q HN 0.503 nan 8.270 nan 0.000 0.436 173 V N 1.387 121.437 119.914 0.225 0.000 2.483 173 V HA 0.544 4.665 4.120 0.001 0.000 0.297 173 V C -0.654 175.509 176.094 0.115 0.000 1.027 173 V CA -0.724 61.685 62.300 0.181 0.000 0.855 173 V CB 1.622 33.543 31.823 0.163 0.000 0.995 173 V HN 0.612 nan 8.190 nan 0.000 0.424 174 V N 1.904 121.875 119.914 0.095 0.000 2.815 174 V HA 0.690 4.811 4.120 0.001 0.000 0.314 174 V C -0.402 175.714 176.094 0.037 0.000 1.064 174 V CA -1.104 61.231 62.300 0.058 0.000 0.952 174 V CB 1.862 33.711 31.823 0.044 0.000 1.020 174 V HN 0.823 nan 8.190 nan 0.000 0.439 175 K N 2.247 122.667 120.400 0.034 0.000 2.201 175 K HA 0.801 5.122 4.320 0.001 0.000 0.278 175 K C -0.380 176.315 176.600 0.157 0.000 1.027 175 K CA 0.050 56.378 56.287 0.067 0.000 0.909 175 K CB 1.236 33.716 32.500 -0.033 0.000 1.062 175 K HN 1.257 nan 8.250 nan 0.000 0.465 176 A N 3.623 126.605 122.820 0.270 0.000 2.527 176 A HA 0.419 4.740 4.320 0.001 0.000 0.293 176 A C -2.149 175.661 177.584 0.376 0.000 1.117 176 A CA -0.708 51.484 52.037 0.259 0.000 0.723 176 A CB 0.918 19.907 19.000 -0.019 0.000 1.313 176 A HN 0.735 nan 8.150 nan 0.000 0.411 177 Y N 0.945 121.210 120.300 -0.058 0.000 2.341 177 Y HA 0.497 5.048 4.550 0.001 0.000 0.337 177 Y C -0.519 175.214 175.900 -0.278 0.000 1.014 177 Y CA -0.648 57.151 58.100 -0.501 0.000 1.111 177 Y CB 1.419 39.313 38.460 -0.945 0.000 1.194 177 Y HN 0.661 nan 8.280 nan 0.000 0.462 178 D N 5.563 125.446 120.400 -0.862 0.000 2.380 178 D HA 0.209 4.849 4.640 0.001 0.000 0.230 178 D C 0.872 176.707 176.300 -0.774 0.000 1.154 178 D CA 0.038 53.646 54.000 -0.654 0.000 0.859 178 D CB 0.729 41.274 40.800 -0.424 0.000 1.045 178 D HN 0.765 nan 8.370 nan 0.000 0.495 179 R N 2.215 122.437 120.500 -0.463 0.000 2.105 179 R HA -0.090 4.250 4.340 0.001 0.000 0.239 179 R C 1.854 178.007 176.300 -0.246 0.000 1.135 179 R CA 1.007 56.967 56.100 -0.233 0.000 0.967 179 R CB 0.118 30.328 30.300 -0.149 0.000 0.861 179 R HN 0.350 nan 8.270 nan 0.000 0.442 180 V N 0.996 120.726 119.914 -0.307 0.000 2.307 180 V HA -0.175 3.945 4.120 0.001 0.000 0.245 180 V C 1.822 177.790 176.094 -0.210 0.000 1.045 180 V CA 1.677 63.834 62.300 -0.237 0.000 1.024 180 V CB -0.251 31.419 31.823 -0.255 0.000 0.651 180 V HN 0.281 nan 8.190 nan 0.000 0.449 181 E N -0.516 119.530 120.200 -0.257 0.000 2.474 181 E HA 0.028 4.379 4.350 0.001 0.000 0.194 181 E C 0.244 176.706 176.600 -0.231 0.000 1.041 181 E CA -0.032 56.245 56.400 -0.204 0.000 0.874 181 E CB 0.087 29.682 29.700 -0.174 0.000 0.914 181 E HN 0.631 nan 8.360 nan 0.000 0.498 182 Q N 0.380 119.980 119.800 -0.334 0.000 2.460 182 Q HA -0.205 4.135 4.340 0.001 0.000 0.311 182 Q C -0.310 175.466 176.000 -0.374 0.000 1.396 182 Q CA 1.150 56.771 55.803 -0.304 0.000 0.838 182 Q CB -2.295 26.393 28.738 -0.084 0.000 1.140 182 Q HN 0.620 nan 8.270 nan 0.000 0.415 183 E N -1.755 118.016 120.200 -0.716 0.000 2.430 183 E HA 0.606 4.957 4.350 0.001 0.000 0.279 183 E C -1.128 175.126 176.600 -0.576 0.000 1.003 183 E CA -1.112 55.030 56.400 -0.430 0.000 0.801 183 E CB 0.805 30.409 29.700 -0.161 0.000 1.313 183 E HN 0.121 nan 8.360 nan 0.000 0.459 184 W N 1.395 122.655 121.300 -0.066 0.000 2.316 184 W HA 0.478 5.139 4.660 0.001 0.000 0.321 184 W C -0.181 176.331 176.519 -0.011 0.000 1.203 184 W CA -0.331 57.021 57.345 0.011 0.000 1.214 184 W CB 1.767 31.279 29.460 0.086 0.000 1.169 184 W HN 0.468 nan 8.180 nan 0.000 0.561 185 V N 0.258 120.343 119.914 0.285 0.000 3.078 185 V HA 0.928 5.048 4.120 0.001 0.000 0.311 185 V C -0.645 175.554 176.094 0.175 0.000 1.138 185 V CA -1.679 60.732 62.300 0.185 0.000 1.007 185 V CB 1.279 33.177 31.823 0.125 0.000 1.045 185 V HN 0.653 nan 8.190 nan 0.000 0.432 186 A N 3.764 126.675 122.820 0.151 0.000 2.288 186 A HA 0.877 5.197 4.320 0.001 0.000 0.320 186 A C -0.483 177.187 177.584 0.143 0.000 1.217 186 A CA -0.629 51.484 52.037 0.127 0.000 0.840 186 A CB 0.352 19.418 19.000 0.109 0.000 1.179 186 A HN 0.886 nan 8.150 nan 0.000 0.504 187 I N 2.269 122.884 120.570 0.075 0.000 2.362 187 I HA 0.296 4.467 4.170 0.001 0.000 0.289 187 I C 0.232 176.416 176.117 0.113 0.000 0.994 187 I CA -0.456 60.870 61.300 0.043 0.000 1.158 187 I CB 1.829 39.779 38.000 -0.083 0.000 1.315 187 I HN 0.657 nan 8.210 nan 0.000 0.451 188 K N 7.911 128.405 120.400 0.157 0.000 2.264 188 K HA 0.497 4.817 4.320 0.001 0.000 0.277 188 K C -0.801 175.876 176.600 0.128 0.000 1.067 188 K CA -0.456 55.929 56.287 0.163 0.000 0.900 188 K CB 0.591 33.188 32.500 0.162 0.000 1.124 188 K HN 0.557 nan 8.250 nan 0.000 0.469 189 I N 6.214 126.891 120.570 0.178 0.000 2.297 189 I HA 0.182 4.353 4.170 0.001 0.000 0.291 189 I C 0.185 176.432 176.117 0.218 0.000 1.033 189 I CA -0.841 60.545 61.300 0.144 0.000 1.253 189 I CB 0.672 38.742 38.000 0.116 0.000 1.396 189 I HN 0.372 nan 8.210 nan 0.000 0.476 190 I N 5.977 126.675 120.570 0.213 0.000 2.575 190 I HA 0.151 4.322 4.170 0.001 0.000 0.285 190 I C 0.890 177.182 176.117 0.291 0.000 1.085 190 I CA -0.399 61.049 61.300 0.246 0.000 1.403 190 I CB 0.338 38.448 38.000 0.184 0.000 1.409 190 I HN 0.565 nan 8.210 nan 0.000 0.557 191 K N 3.431 123.935 120.400 0.173 0.000 2.494 191 K HA -0.097 4.224 4.320 0.001 0.000 0.273 191 K C 0.520 177.220 176.600 0.168 0.000 0.970 191 K CA 0.040 56.433 56.287 0.177 0.000 0.963 191 K CB 0.251 32.718 32.500 -0.055 0.000 0.913 191 K HN 0.365 nan 8.250 nan 0.000 0.502 192 N N 2.786 121.531 118.700 0.075 0.000 2.868 192 N HA 0.072 4.812 4.740 0.001 0.000 0.252 192 N C -1.560 173.902 175.510 -0.079 0.000 1.130 192 N CA -0.006 52.950 53.050 -0.157 0.000 1.026 192 N CB -0.040 38.224 38.487 -0.372 0.000 1.335 192 N HN 0.306 nan 8.380 nan 0.000 0.516 193 K N 1.067 121.446 120.400 -0.036 0.000 2.571 193 K HA 0.171 4.492 4.320 0.001 0.000 0.252 193 K C 0.572 177.143 176.600 -0.048 0.000 0.956 193 K CA -0.599 55.613 56.287 -0.126 0.000 0.822 193 K CB 1.179 33.587 32.500 -0.153 0.000 1.286 193 K HN 0.115 nan 8.250 nan 0.000 0.439 194 K N 2.175 122.518 120.400 -0.094 0.000 2.113 194 K HA -0.206 4.115 4.320 0.001 0.000 0.208 194 K C 1.360 177.905 176.600 -0.092 0.000 1.047 194 K CA 2.152 58.397 56.287 -0.071 0.000 0.928 194 K CB -0.029 32.427 32.500 -0.072 0.000 0.716 194 K HN 0.638 nan 8.250 nan 0.000 0.446 195 A N 0.413 123.121 122.820 -0.187 0.000 1.883 195 A HA -0.146 4.174 4.320 0.001 0.000 0.217 195 A C 1.883 179.293 177.584 -0.290 0.000 1.186 195 A CA 1.545 53.399 52.037 -0.304 0.000 0.624 195 A CB -0.757 17.934 19.000 -0.516 0.000 0.822 195 A HN 0.361 nan 8.150 nan 0.000 0.444 196 F N -0.942 118.995 119.950 -0.022 0.000 2.234 196 F HA 0.001 4.529 4.527 0.001 0.000 0.296 196 F C 1.982 177.795 175.800 0.022 0.000 1.089 196 F CA 0.919 58.933 58.000 0.023 0.000 1.343 196 F CB -0.649 38.383 39.000 0.054 0.000 1.040 196 F HN 0.239 nan 8.300 nan 0.000 0.498 197 L N 0.696 122.016 121.223 0.163 0.000 2.079 197 L HA -0.229 4.111 4.340 0.001 0.000 0.210 197 L C 1.693 178.591 176.870 0.046 0.000 1.081 197 L CA 2.022 56.914 54.840 0.087 0.000 0.752 197 L CB -1.055 41.027 42.059 0.039 0.000 0.896 197 L HN 0.129 nan 8.230 nan 0.000 0.433 198 N N -1.423 117.289 118.700 0.020 0.000 2.270 198 N HA -0.216 4.525 4.740 0.001 0.000 0.181 198 N C 1.760 177.279 175.510 0.016 0.000 1.016 198 N CA 0.863 53.915 53.050 0.004 0.000 0.870 198 N CB -0.092 38.385 38.487 -0.017 0.000 0.979 198 N HN 0.422 nan 8.380 nan 0.000 0.431 199 Q N 1.361 121.182 119.800 0.034 0.000 2.084 199 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 199 Q C 1.943 177.978 176.000 0.057 0.000 0.978 199 Q CA 1.802 57.636 55.803 0.052 0.000 0.844 199 Q CB -0.193 28.609 28.738 0.107 0.000 0.898 199 Q HN 0.365 nan 8.270 nan 0.000 0.426 200 A N -0.043 122.819 122.820 0.070 0.000 1.969 200 A HA -0.199 4.122 4.320 0.001 0.000 0.218 200 A C 1.951 179.524 177.584 -0.019 0.000 1.169 200 A CA 1.454 53.512 52.037 0.034 0.000 0.635 200 A CB -0.482 18.544 19.000 0.044 0.000 0.810 200 A HN 0.554 nan 8.150 nan 0.000 0.445 201 Q N -0.580 119.206 119.800 -0.023 0.000 2.224 201 Q HA -0.069 4.272 4.340 0.001 0.000 0.203 201 Q C 1.849 177.824 176.000 -0.041 0.000 0.970 201 Q CA 1.255 57.023 55.803 -0.059 0.000 0.865 201 Q CB -0.279 28.436 28.738 -0.038 0.000 0.922 201 Q HN 0.763 nan 8.270 nan 0.000 0.445 202 I N 0.429 120.995 120.570 -0.006 0.000 2.286 202 I HA -0.239 3.932 4.170 0.001 0.000 0.245 202 I C 2.446 178.572 176.117 0.014 0.000 1.104 202 I CA 1.046 62.352 61.300 0.011 0.000 1.397 202 I CB -0.218 37.802 38.000 0.033 0.000 1.072 202 I HN 0.255 nan 8.210 nan 0.000 0.417 203 E N 1.107 121.320 120.200 0.023 0.000 2.077 203 E HA -0.198 4.153 4.350 0.001 0.000 0.193 203 E C 2.290 178.890 176.600 -0.001 0.000 0.989 203 E CA 1.517 57.947 56.400 0.051 0.000 0.800 203 E CB 0.141 29.884 29.700 0.072 0.000 0.746 203 E HN 0.254 nan 8.360 nan 0.000 0.452 204 V N 1.420 121.293 119.914 -0.069 0.000 2.343 204 V HA -0.245 3.875 4.120 0.001 0.000 0.247 204 V C 2.674 178.708 176.094 -0.100 0.000 1.051 204 V CA 1.930 64.139 62.300 -0.152 0.000 1.036 204 V CB -0.668 30.943 31.823 -0.353 0.000 0.654 204 V HN 0.300 nan 8.190 nan 0.000 0.451 205 R N -0.149 120.310 120.500 -0.069 0.000 2.083 205 R HA -0.136 4.205 4.340 0.001 0.000 0.237 205 R C 2.271 178.562 176.300 -0.015 0.000 1.137 205 R CA 1.747 57.828 56.100 -0.032 0.000 0.951 205 R CB -0.466 29.825 30.300 -0.015 0.000 0.851 205 R HN 0.463 nan 8.270 nan 0.000 0.434 206 L N 0.581 121.796 121.223 -0.014 0.000 2.056 206 L HA -0.185 4.155 4.340 0.001 0.000 0.207 206 L C 2.573 179.405 176.870 -0.063 0.000 1.078 206 L CA 1.002 55.827 54.840 -0.025 0.000 0.749 206 L CB -0.429 41.621 42.059 -0.016 0.000 0.901 206 L HN 0.217 nan 8.230 nan 0.000 0.433 207 L N -0.418 120.756 121.223 -0.082 0.000 2.046 207 L HA -0.205 4.136 4.340 0.001 0.000 0.208 207 L C 2.614 179.488 176.870 0.006 0.000 1.077 207 L CA 1.370 56.168 54.840 -0.070 0.000 0.747 207 L CB -0.473 41.568 42.059 -0.031 0.000 0.896 207 L HN 0.299 nan 8.230 nan 0.000 0.432 208 E N -0.195 120.007 120.200 0.004 0.000 2.106 208 E HA -0.243 4.108 4.350 0.001 0.000 0.192 208 E C 2.103 178.732 176.600 0.049 0.000 0.984 208 E CA 0.906 57.326 56.400 0.033 0.000 0.806 208 E CB -0.142 29.573 29.700 0.026 0.000 0.750 208 E HN 0.258 nan 8.360 nan 0.000 0.458 209 L N 0.829 122.075 121.223 0.039 0.000 2.046 209 L HA -0.131 4.210 4.340 0.001 0.000 0.208 209 L C 2.148 179.098 176.870 0.134 0.000 1.077 209 L CA 1.670 56.542 54.840 0.053 0.000 0.747 209 L CB -0.285 41.800 42.059 0.043 0.000 0.896 209 L HN 0.106 nan 8.230 nan 0.000 0.432 210 M N -1.051 118.646 119.600 0.160 0.000 2.446 210 M HA -0.184 4.296 4.480 0.001 0.000 0.263 210 M C 1.839 178.346 176.300 0.346 0.000 1.066 210 M CA 1.243 56.741 55.300 0.330 0.000 1.087 210 M CB -0.578 32.206 32.600 0.307 0.000 1.406 210 M HN 0.432 nan 8.290 nan 0.000 0.459 211 N N 0.416 119.237 118.700 0.203 0.000 2.376 211 N HA -0.056 4.685 4.740 0.001 0.000 0.177 211 N C 1.247 176.830 175.510 0.122 0.000 1.024 211 N CA 0.615 53.769 53.050 0.173 0.000 0.893 211 N CB 0.248 38.831 38.487 0.160 0.000 0.980 211 N HN 0.315 nan 8.380 nan 0.000 0.439 212 K N -0.025 120.411 120.400 0.060 0.000 2.515 212 K HA -0.026 4.295 4.320 0.001 0.000 0.196 212 K C -0.117 176.415 176.600 -0.114 0.000 1.038 212 K CA 0.529 56.788 56.287 -0.046 0.000 0.967 212 K CB 0.057 32.489 32.500 -0.114 0.000 0.780 212 K HN 0.203 nan 8.250 nan 0.000 0.483 213 H N 0.201 119.340 119.070 0.114 0.000 2.552 213 H HA -0.003 4.554 4.556 0.002 0.000 0.311 213 H C 0.246 175.639 175.328 0.108 0.000 1.071 213 H CA -0.277 55.849 56.048 0.130 0.000 1.307 213 H CB 1.731 31.625 29.762 0.221 0.000 1.416 213 H HN 0.069 nan 8.280 nan 0.000 0.464 214 D N 1.712 122.223 120.400 0.184 0.000 2.108 214 D HA -0.162 4.479 4.640 0.001 0.000 0.190 214 D C 0.711 177.030 176.300 0.032 0.000 0.995 214 D CA 1.967 56.024 54.000 0.094 0.000 0.834 214 D CB -0.031 40.811 40.800 0.071 0.000 0.967 214 D HN 0.789 nan 8.370 nan 0.000 0.446 215 T N -0.989 113.594 114.554 0.048 0.000 2.635 215 T HA -0.284 4.067 4.350 0.001 0.000 0.274 215 T C 0.755 175.258 174.700 -0.328 0.000 0.993 215 T CA 0.962 63.028 62.100 -0.056 0.000 1.179 215 T CB 0.265 69.172 68.868 0.066 0.000 1.062 215 T HN 0.312 nan 8.240 nan 0.000 0.445 216 E N 1.222 121.193 120.200 -0.381 0.000 2.481 216 E HA 0.208 4.559 4.350 0.001 0.000 0.198 216 E C 1.828 178.029 176.600 -0.667 0.000 1.027 216 E CA -0.125 55.838 56.400 -0.728 0.000 0.900 216 E CB -0.047 29.442 29.700 -0.352 0.000 0.993 216 E HN 0.782 nan 8.360 nan 0.000 0.482 217 M N 0.316 119.667 119.600 -0.415 0.000 2.506 217 M HA -0.025 4.456 4.480 0.001 0.000 0.260 217 M C 1.937 177.912 176.300 -0.542 0.000 1.104 217 M CA 0.807 55.977 55.300 -0.216 0.000 1.112 217 M CB 0.050 32.671 32.600 0.035 0.000 1.401 217 M HN -0.035 nan 8.290 nan 0.000 0.473 218 K N -0.111 119.671 120.400 -1.031 0.000 2.439 218 K HA -0.112 4.209 4.320 0.001 0.000 0.197 218 K C 0.608 176.922 176.600 -0.477 0.000 1.041 218 K CA 0.986 56.517 56.287 -1.259 0.000 0.970 218 K CB -0.251 31.599 32.500 -1.083 0.000 0.773 218 K HN 0.225 nan 8.250 nan 0.000 0.479 219 Y N 0.128 120.141 120.300 -0.479 0.000 2.619 219 Y HA -0.024 4.527 4.550 0.001 0.000 0.308 219 Y C 0.462 176.052 175.900 -0.516 0.000 1.192 219 Y CA -0.281 57.546 58.100 -0.455 0.000 1.319 219 Y CB -0.677 37.501 38.460 -0.471 0.000 1.030 219 Y HN 0.100 nan 8.280 nan 0.000 0.517 220 Y N -0.950 119.349 120.300 -0.003 0.000 2.458 220 Y HA 0.223 4.774 4.550 0.001 0.000 0.256 220 Y C 0.310 176.256 175.900 0.078 0.000 1.159 220 Y CA -0.706 57.413 58.100 0.032 0.000 1.261 220 Y CB 0.454 38.922 38.460 0.015 0.000 1.119 220 Y HN -0.187 nan 8.280 nan 0.000 0.524 221 I N 0.119 120.785 120.570 0.161 0.000 2.378 221 I HA 0.161 4.331 4.170 0.001 0.000 0.291 221 I C 0.189 176.420 176.117 0.190 0.000 0.992 221 I CA -1.492 59.940 61.300 0.220 0.000 1.154 221 I CB 1.226 39.331 38.000 0.175 0.000 1.315 221 I HN -0.326 nan 8.210 nan 0.000 0.448 222 V N 7.257 127.301 119.914 0.217 0.000 2.843 222 V HA -0.110 4.011 4.120 0.001 0.000 0.305 222 V C 0.402 176.670 176.094 0.289 0.000 1.120 222 V CA 0.404 62.824 62.300 0.200 0.000 1.254 222 V CB 0.084 31.965 31.823 0.097 0.000 0.901 222 V HN 0.766 nan 8.190 nan 0.000 0.503 223 H N 6.522 125.710 119.070 0.197 0.000 2.562 223 H HA 0.316 4.873 4.556 0.001 0.000 0.314 223 H C -0.496 174.960 175.328 0.213 0.000 1.079 223 H CA -1.056 55.092 56.048 0.167 0.000 1.349 223 H CB 1.574 31.381 29.762 0.075 0.000 1.432 223 H HN 0.611 nan 8.280 nan 0.000 0.479 224 L N 6.269 127.275 121.223 -0.362 0.000 2.283 224 L HA 0.148 4.489 4.340 0.001 0.000 0.287 224 L C 0.843 177.238 176.870 -0.791 0.000 1.073 224 L CA 0.104 54.592 54.840 -0.587 0.000 0.822 224 L CB 0.540 42.360 42.059 -0.397 0.000 1.186 224 L HN 0.674 nan 8.230 nan 0.000 0.436 225 K N 4.646 124.679 120.400 -0.611 0.000 2.062 225 K HA 0.046 4.367 4.320 0.001 0.000 0.205 225 K C 0.175 176.665 176.600 -0.184 0.000 1.051 225 K CA 1.273 57.350 56.287 -0.350 0.000 0.941 225 K CB 0.126 32.545 32.500 -0.134 0.000 0.719 225 K HN 0.750 nan 8.250 nan 0.000 0.440 226 R N -0.404 119.988 120.500 -0.181 0.000 2.780 226 R HA 0.188 4.529 4.340 0.001 0.000 0.280 226 R C -1.713 174.546 176.300 -0.069 0.000 1.016 226 R CA -1.005 55.046 56.100 -0.081 0.000 0.854 226 R CB 0.868 31.166 30.300 -0.003 0.000 1.293 226 R HN 0.115 nan 8.270 nan 0.000 0.483 227 H N -0.365 118.656 119.070 -0.082 0.000 2.996 227 H HA 0.705 5.261 4.556 0.001 0.000 0.368 227 H C -1.499 173.814 175.328 -0.024 0.000 1.185 227 H CA -0.748 55.180 56.048 -0.200 0.000 1.160 227 H CB 2.096 31.728 29.762 -0.216 0.000 1.820 227 H HN 0.617 nan 8.280 nan 0.000 0.547 228 F N 0.156 120.129 119.950 0.038 0.000 2.713 228 F HA 0.577 5.105 4.527 0.001 0.000 0.311 228 F C -1.529 174.326 175.800 0.091 0.000 1.141 228 F CA -1.434 56.581 58.000 0.024 0.000 0.939 228 F CB 1.562 40.565 39.000 0.004 0.000 1.325 228 F HN 0.305 nan 8.300 nan 0.000 0.453 229 M N 2.754 122.540 119.600 0.309 0.000 2.188 229 M HA 0.405 4.886 4.480 0.001 0.000 0.357 229 M C -1.587 174.961 176.300 0.414 0.000 1.204 229 M CA -0.279 55.158 55.300 0.229 0.000 1.095 229 M CB 1.045 33.730 32.600 0.141 0.000 1.604 229 M HN 0.751 nan 8.290 nan 0.000 0.464 230 F N 3.497 123.515 119.950 0.114 0.000 2.617 230 F HA 0.413 4.941 4.527 0.001 0.000 0.325 230 F C 0.231 175.954 175.800 -0.129 0.000 1.179 230 F CA -0.513 57.495 58.000 0.013 0.000 0.965 230 F CB 0.840 39.858 39.000 0.030 0.000 1.232 230 F HN 0.755 nan 8.300 nan 0.000 0.461 231 R N 4.649 124.750 120.500 -0.665 0.000 3.416 231 R HA -0.312 4.028 4.340 0.001 0.000 0.263 231 R C 0.211 176.437 176.300 -0.124 0.000 1.053 231 R CA 1.102 56.890 56.100 -0.520 0.000 0.705 231 R CB -1.993 27.749 30.300 -0.931 0.000 1.124 231 R HN 0.996 nan 8.270 nan 0.000 0.444 232 N N -1.951 116.698 118.700 -0.085 0.000 2.800 232 N HA -0.209 4.531 4.740 0.001 0.000 0.250 232 N C -0.654 174.761 175.510 -0.159 0.000 1.078 232 N CA 1.086 54.087 53.050 -0.082 0.000 0.804 232 N CB -0.543 37.892 38.487 -0.086 0.000 1.135 232 N HN 0.493 nan 8.380 nan 0.000 0.565 233 H N 0.119 119.162 119.070 -0.045 0.000 2.495 233 H HA 0.382 4.939 4.556 0.002 0.000 0.348 233 H C -0.498 174.812 175.328 -0.030 0.000 1.113 233 H CA -0.817 55.218 56.048 -0.022 0.000 1.195 233 H CB 1.756 31.482 29.762 -0.059 0.000 1.521 233 H HN -0.000 nan 8.280 nan 0.000 0.509 234 L N 2.938 124.215 121.223 0.091 0.000 2.331 234 L HA 0.251 4.592 4.340 0.001 0.000 0.278 234 L C -0.808 176.019 176.870 -0.073 0.000 1.106 234 L CA -0.259 54.584 54.840 0.005 0.000 0.824 234 L CB 0.110 42.175 42.059 0.011 0.000 1.142 234 L HN 0.569 nan 8.230 nan 0.000 0.443 235 C N 5.942 125.066 119.300 -0.294 0.000 2.408 235 C HA 0.575 5.036 4.460 0.001 0.000 0.321 235 C C -0.261 174.428 174.990 -0.502 0.000 1.245 235 C CA -1.102 57.642 59.018 -0.457 0.000 1.523 235 C CB 0.912 28.133 27.740 -0.866 0.000 2.178 235 C HN 0.693 nan 8.230 nan 0.000 0.488 236 L N 3.545 124.582 121.223 -0.311 0.000 2.305 236 L HA 0.589 4.930 4.340 0.001 0.000 0.284 236 L C -0.578 176.027 176.870 -0.442 0.000 1.013 236 L CA -0.498 54.108 54.840 -0.390 0.000 0.819 236 L CB 1.212 43.087 42.059 -0.307 0.000 1.227 236 L HN 0.375 nan 8.230 nan 0.000 0.417 237 V N 3.607 123.225 119.914 -0.494 0.000 2.364 237 V HA 0.417 4.538 4.120 0.001 0.000 0.272 237 V C -0.196 175.633 176.094 -0.442 0.000 1.036 237 V CA -0.202 61.911 62.300 -0.312 0.000 0.880 237 V CB 0.874 32.614 31.823 -0.139 0.000 0.991 237 V HN 0.394 nan 8.190 nan 0.000 0.460 238 F N 2.024 121.941 119.950 -0.055 0.000 2.541 238 F HA 0.495 5.023 4.527 0.002 0.000 0.331 238 F C 0.819 176.620 175.800 0.002 0.000 1.057 238 F CA -1.079 56.894 58.000 -0.045 0.000 0.975 238 F CB 1.147 40.130 39.000 -0.028 0.000 1.246 238 F HN 0.602 nan 8.300 nan 0.000 0.484 239 E N 0.888 121.231 120.200 0.239 0.000 2.398 239 E HA 0.220 4.570 4.350 0.001 0.000 0.263 239 E C -0.585 176.110 176.600 0.157 0.000 1.046 239 E CA -0.693 55.809 56.400 0.170 0.000 0.908 239 E CB 0.877 30.676 29.700 0.165 0.000 0.963 239 E HN 0.532 nan 8.360 nan 0.000 0.431 240 M N 3.324 123.004 119.600 0.132 0.000 2.217 240 M HA 0.275 4.756 4.480 0.001 0.000 0.354 240 M C -1.476 174.855 176.300 0.051 0.000 1.225 240 M CA 0.120 55.481 55.300 0.102 0.000 1.137 240 M CB 0.406 33.090 32.600 0.140 0.000 1.576 240 M HN 0.669 nan 8.290 nan 0.000 0.461 241 L N 1.678 122.905 121.223 0.007 0.000 2.216 241 L HA 0.668 5.009 4.340 0.001 0.000 0.260 241 L C 0.213 177.036 176.870 -0.080 0.000 1.036 241 L CA -0.847 53.982 54.840 -0.018 0.000 0.914 241 L CB 1.525 43.577 42.059 -0.011 0.000 1.501 241 L HN 0.774 nan 8.230 nan 0.000 0.485 242 S N -2.037 113.609 115.700 -0.091 0.000 3.339 242 S HA 0.455 4.926 4.470 0.001 0.000 0.221 242 S C -0.829 173.654 174.600 -0.195 0.000 1.059 242 S CA -0.387 57.691 58.200 -0.205 0.000 1.365 242 S CB 0.195 63.303 63.200 -0.153 0.000 1.065 242 S HN 0.218 nan 8.310 nan 0.000 0.618 243 Y N 2.687 122.980 120.300 -0.012 0.000 2.457 243 Y HA 0.239 4.790 4.550 0.001 0.000 0.341 243 Y C 0.830 176.721 175.900 -0.016 0.000 1.240 243 Y CA -0.316 57.778 58.100 -0.011 0.000 1.437 243 Y CB 0.128 38.582 38.460 -0.011 0.000 1.328 243 Y HN 0.624 nan 8.280 nan 0.000 0.588 244 N N 0.527 119.332 118.700 0.175 0.000 2.476 244 N HA 0.192 4.933 4.740 0.001 0.000 0.275 244 N C 0.162 175.714 175.510 0.070 0.000 1.190 244 N CA -0.604 52.495 53.050 0.082 0.000 0.977 244 N CB 0.606 39.139 38.487 0.078 0.000 1.200 244 N HN 0.636 nan 8.380 nan 0.000 0.515 245 L N -0.858 120.364 121.223 -0.003 0.000 2.353 245 L HA -0.122 4.219 4.340 0.001 0.000 0.220 245 L C 1.417 178.328 176.870 0.068 0.000 1.133 245 L CA 1.046 55.871 54.840 -0.026 0.000 0.798 245 L CB -0.595 41.384 42.059 -0.134 0.000 0.922 245 L HN 0.612 nan 8.230 nan 0.000 0.445 246 Y N 1.289 121.600 120.300 0.019 0.000 2.220 246 Y HA -0.204 4.347 4.550 0.001 0.000 0.291 246 Y C 2.331 178.259 175.900 0.046 0.000 1.129 246 Y CA 1.313 59.458 58.100 0.075 0.000 1.161 246 Y CB -0.080 38.437 38.460 0.096 0.000 0.997 246 Y HN 0.202 nan 8.280 nan 0.000 0.522 247 D N 0.083 120.497 120.400 0.023 0.000 2.123 247 D HA -0.197 4.444 4.640 0.001 0.000 0.196 247 D C 2.189 178.345 176.300 -0.241 0.000 0.992 247 D CA 1.358 55.301 54.000 -0.095 0.000 0.833 247 D CB -0.562 40.262 40.800 0.040 0.000 0.954 247 D HN 0.352 nan 8.370 nan 0.000 0.455 248 L N 0.796 121.922 121.223 -0.162 0.000 2.083 248 L HA -0.102 4.239 4.340 0.001 0.000 0.209 248 L C 2.145 178.891 176.870 -0.207 0.000 1.083 248 L CA 1.304 56.044 54.840 -0.166 0.000 0.752 248 L CB -0.558 41.484 42.059 -0.029 0.000 0.899 248 L HN 0.025 nan 8.230 nan 0.000 0.433 249 L N -0.950 120.135 121.223 -0.231 0.000 2.156 249 L HA -0.153 4.188 4.340 0.001 0.000 0.208 249 L C 2.692 179.153 176.870 -0.680 0.000 1.095 249 L CA 1.116 55.782 54.840 -0.289 0.000 0.770 249 L CB -0.359 41.627 42.059 -0.121 0.000 0.914 249 L HN 0.319 nan 8.230 nan 0.000 0.439 250 R N 0.570 120.588 120.500 -0.804 0.000 2.115 250 R HA -0.115 4.226 4.340 0.001 0.000 0.230 250 R C 1.726 177.632 176.300 -0.657 0.000 1.111 250 R CA 1.436 56.918 56.100 -1.030 0.000 0.976 250 R CB -0.119 29.822 30.300 -0.598 0.000 0.870 250 R HN 0.459 nan 8.270 nan 0.000 0.445 251 N N -0.815 117.615 118.700 -0.450 0.000 2.459 251 N HA -0.091 4.650 4.740 0.001 0.000 0.181 251 N C 0.714 176.058 175.510 -0.277 0.000 1.046 251 N CA 1.296 54.152 53.050 -0.323 0.000 0.904 251 N CB 0.220 38.531 38.487 -0.293 0.000 0.964 251 N HN 0.350 nan 8.380 nan 0.000 0.444 252 T N -2.225 112.144 114.554 -0.309 0.000 3.122 252 T HA 0.120 4.471 4.350 0.001 0.000 0.250 252 T C 0.341 174.897 174.700 -0.240 0.000 1.067 252 T CA -0.326 61.643 62.100 -0.218 0.000 0.966 252 T CB 0.060 68.832 68.868 -0.160 0.000 1.002 252 T HN 0.041 nan 8.240 nan 0.000 0.542 253 N N 1.309 119.779 118.700 -0.384 0.000 2.735 253 N HA -0.195 4.546 4.740 0.001 0.000 0.248 253 N C -0.629 174.767 175.510 -0.190 0.000 1.083 253 N CA 0.973 53.820 53.050 -0.338 0.000 0.703 253 N CB -2.142 36.267 38.487 -0.130 0.000 1.005 253 N HN 0.610 nan 8.380 nan 0.000 0.550 254 F N -1.822 118.076 119.950 -0.087 0.000 3.040 254 F HA -0.272 4.255 4.527 0.001 0.000 0.298 254 F C 1.336 177.098 175.800 -0.063 0.000 0.948 254 F CA 0.839 58.796 58.000 -0.072 0.000 1.022 254 F CB -2.022 36.947 39.000 -0.051 0.000 1.023 254 F HN 0.293 nan 8.300 nan 0.000 0.742 255 R N -0.069 120.433 120.500 0.003 0.000 2.373 255 R HA 0.479 4.820 4.340 0.001 0.000 0.221 255 R C 1.321 177.582 176.300 -0.065 0.000 0.893 255 R CA 0.302 56.385 56.100 -0.027 0.000 1.049 255 R CB 0.883 31.152 30.300 -0.052 0.000 1.119 255 R HN 0.581 nan 8.270 nan 0.000 0.535 256 G N 1.036 109.809 108.800 -0.045 0.000 2.712 256 G HA2 -0.209 3.751 3.960 0.001 0.000 0.683 256 G HA3 -0.209 3.751 3.960 0.001 0.000 0.683 256 G C -0.414 174.478 174.900 -0.014 0.000 1.320 256 G CA -0.462 44.617 45.100 -0.034 0.000 0.847 256 G HN 0.177 nan 8.290 nan 0.000 0.553 257 V N -1.823 118.133 119.914 0.071 0.000 2.975 257 V HA 0.947 5.068 4.120 0.001 0.000 0.318 257 V C 1.121 177.339 176.094 0.207 0.000 1.077 257 V CA 0.278 62.632 62.300 0.090 0.000 1.000 257 V CB 1.272 33.148 31.823 0.089 0.000 1.066 257 V HN 2.540 nan 8.190 nan 0.000 0.452 258 S N 1.432 117.231 115.700 0.165 0.000 2.576 258 S HA 0.112 4.583 4.470 0.001 0.000 0.272 258 S C 0.813 175.431 174.600 0.031 0.000 1.352 258 S CA 0.171 58.572 58.200 0.336 0.000 1.021 258 S CB 0.501 63.868 63.200 0.279 0.000 0.887 258 S HN 1.083 nan 8.310 nan 0.000 0.542 259 L N 1.449 122.437 121.223 -0.391 0.000 2.275 259 L HA -0.016 4.325 4.340 0.001 0.000 0.215 259 L C 1.933 178.459 176.870 -0.574 0.000 1.119 259 L CA 1.517 55.813 54.840 -0.907 0.000 0.790 259 L CB -1.026 40.199 42.059 -1.391 0.000 0.919 259 L HN 0.698 nan 8.230 nan 0.000 0.443 260 N N -0.981 117.471 118.700 -0.413 0.000 2.250 260 N HA -0.112 4.629 4.740 0.001 0.000 0.181 260 N C 1.726 177.059 175.510 -0.296 0.000 1.017 260 N CA 1.030 53.892 53.050 -0.313 0.000 0.866 260 N CB -0.128 38.237 38.487 -0.203 0.000 0.985 260 N HN 0.280 nan 8.380 nan 0.000 0.429 261 L N 1.524 122.570 121.223 -0.296 0.000 2.109 261 L HA 0.031 4.371 4.340 0.001 0.000 0.207 261 L C 1.948 178.454 176.870 -0.606 0.000 1.086 261 L CA 1.572 56.134 54.840 -0.464 0.000 0.760 261 L CB -1.021 40.795 42.059 -0.405 0.000 0.910 261 L HN 0.007 nan 8.230 nan 0.000 0.437 262 T N -0.396 113.952 114.554 -0.343 0.000 2.788 262 T HA -0.216 4.134 4.350 0.001 0.000 0.268 262 T C 1.990 176.685 174.700 -0.008 0.000 1.044 262 T CA 1.613 63.624 62.100 -0.149 0.000 1.139 262 T CB -0.245 68.457 68.868 -0.277 0.000 0.867 262 T HN 0.347 nan 8.240 nan 0.000 0.454 263 R N 1.139 121.592 120.500 -0.078 0.000 2.081 263 R HA -0.067 4.273 4.340 0.001 0.000 0.235 263 R C 2.261 178.603 176.300 0.070 0.000 1.131 263 R CA 1.386 57.478 56.100 -0.013 0.000 0.960 263 R CB -0.053 29.899 30.300 -0.580 0.000 0.856 263 R HN 0.316 nan 8.270 nan 0.000 0.436 264 K N -0.432 119.899 120.400 -0.115 0.000 2.057 264 K HA -0.132 4.189 4.320 0.001 0.000 0.207 264 K C 1.985 178.621 176.600 0.060 0.000 1.049 264 K CA 1.497 57.728 56.287 -0.093 0.000 0.931 264 K CB -0.198 32.178 32.500 -0.206 0.000 0.714 264 K HN 0.100 nan 8.250 nan 0.000 0.440 265 F N 1.110 121.080 119.950 0.034 0.000 2.102 265 F HA -0.118 4.410 4.527 0.001 0.000 0.298 265 F C 2.588 178.413 175.800 0.040 0.000 1.105 265 F CA 0.807 58.825 58.000 0.029 0.000 1.239 265 F CB -1.294 37.733 39.000 0.045 0.000 0.991 265 F HN 0.016 nan 8.300 nan 0.000 0.474 266 A N -0.432 122.601 122.820 0.354 0.000 1.917 266 A HA -0.295 4.026 4.320 0.001 0.000 0.219 266 A C 2.260 179.977 177.584 0.223 0.000 1.182 266 A CA 2.019 54.265 52.037 0.348 0.000 0.633 266 A CB -1.083 18.246 19.000 0.549 0.000 0.819 266 A HN 0.492 nan 8.150 nan 0.000 0.448 267 Q N -0.807 119.034 119.800 0.069 0.000 2.119 267 Q HA -0.233 4.108 4.340 0.001 0.000 0.201 267 Q C 2.224 178.003 176.000 -0.367 0.000 0.972 267 Q CA 1.700 57.214 55.803 -0.482 0.000 0.847 267 Q CB -0.138 28.145 28.738 -0.759 0.000 0.903 267 Q HN 0.823 nan 8.270 nan 0.000 0.433 268 Q N -0.693 118.935 119.800 -0.287 0.000 2.079 268 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 268 Q C 2.142 177.865 176.000 -0.462 0.000 0.974 268 Q CA 1.137 56.595 55.803 -0.575 0.000 0.840 268 Q CB 0.002 28.530 28.738 -0.351 0.000 0.898 268 Q HN 0.401 nan 8.270 nan 0.000 0.430 269 M N 0.043 119.540 119.600 -0.172 0.000 2.117 269 M HA -0.182 4.299 4.480 0.001 0.000 0.262 269 M C 2.288 178.553 176.300 -0.059 0.000 1.065 269 M CA 1.117 56.369 55.300 -0.081 0.000 1.114 269 M CB -1.134 31.463 32.600 -0.005 0.000 1.361 269 M HN 0.352 nan 8.290 nan 0.000 0.408 270 C N 0.009 119.277 119.300 -0.055 0.000 2.440 270 C HA -0.112 4.349 4.460 0.001 0.000 0.278 270 C C 2.800 177.764 174.990 -0.043 0.000 1.295 270 C CA 1.305 60.315 59.018 -0.015 0.000 1.738 270 C CB -1.081 26.667 27.740 0.012 0.000 1.987 270 C HN 0.564 nan 8.230 nan 0.000 0.492 271 T N 0.914 115.375 114.554 -0.155 0.000 2.867 271 T HA -0.067 4.283 4.350 0.001 0.000 0.268 271 T C 2.071 176.790 174.700 0.031 0.000 1.057 271 T CA 1.440 63.476 62.100 -0.107 0.000 1.136 271 T CB -0.283 68.430 68.868 -0.258 0.000 0.874 271 T HN 0.634 nan 8.240 nan 0.000 0.466 272 A N 1.300 124.116 122.820 -0.006 0.000 1.898 272 A HA 0.101 4.422 4.320 0.001 0.000 0.216 272 A C 2.257 179.980 177.584 0.230 0.000 1.181 272 A CA 0.953 53.101 52.037 0.185 0.000 0.620 272 A CB -0.728 18.364 19.000 0.154 0.000 0.819 272 A HN 0.456 nan 8.150 nan 0.000 0.442 273 L N -0.950 120.354 121.223 0.136 0.000 2.141 273 L HA -0.136 4.205 4.340 0.001 0.000 0.209 273 L C 2.512 179.459 176.870 0.128 0.000 1.094 273 L CA 0.779 55.699 54.840 0.135 0.000 0.763 273 L CB -0.472 41.647 42.059 0.100 0.000 0.908 273 L HN 0.436 nan 8.230 nan 0.000 0.437 274 L N -0.384 120.915 121.223 0.126 0.000 2.017 274 L HA -0.230 4.111 4.340 0.001 0.000 0.208 274 L C 2.340 179.283 176.870 0.123 0.000 1.073 274 L CA 1.737 56.646 54.840 0.114 0.000 0.745 274 L CB -0.689 41.439 42.059 0.115 0.000 0.894 274 L HN 0.123 nan 8.230 nan 0.000 0.432 275 F N -0.239 119.731 119.950 0.033 0.000 2.134 275 F HA -0.184 4.344 4.527 0.001 0.000 0.299 275 F C 2.034 177.837 175.800 0.004 0.000 1.097 275 F CA 1.634 59.639 58.000 0.009 0.000 1.264 275 F CB -0.351 38.674 39.000 0.043 0.000 1.001 275 F HN 0.035 nan 8.300 nan 0.000 0.479 276 L N -0.117 121.089 121.223 -0.028 0.000 2.362 276 L HA -0.113 4.228 4.340 0.001 0.000 0.219 276 L C 2.443 179.240 176.870 -0.121 0.000 1.134 276 L CA 0.882 55.660 54.840 -0.104 0.000 0.807 276 L CB -1.006 41.142 42.059 0.148 0.000 0.927 276 L HN 0.287 nan 8.230 nan 0.000 0.447 277 A N -0.611 122.162 122.820 -0.079 0.000 2.178 277 A HA -0.007 4.314 4.320 0.001 0.000 0.211 277 A C 1.349 178.867 177.584 -0.110 0.000 1.157 277 A CA 0.504 52.510 52.037 -0.053 0.000 0.780 277 A CB -0.512 18.492 19.000 0.008 0.000 0.828 277 A HN 0.398 nan 8.150 nan 0.000 0.476 278 T N -0.932 113.494 114.554 -0.213 0.000 2.905 278 T HA 0.157 4.508 4.350 0.001 0.000 0.299 278 T C -1.159 173.434 174.700 -0.179 0.000 1.024 278 T CA -0.513 61.454 62.100 -0.221 0.000 1.151 278 T CB 0.593 69.244 68.868 -0.362 0.000 0.987 278 T HN 0.077 nan 8.240 nan 0.000 0.535 279 P HA -0.213 nan 4.420 nan 0.000 0.221 279 P C 1.256 178.533 177.300 -0.037 0.000 1.160 279 P CA 1.712 64.780 63.100 -0.054 0.000 0.933 279 P CB 0.010 31.691 31.700 -0.033 0.000 0.793 280 E N -1.273 118.915 120.200 -0.020 0.000 2.209 280 E HA -0.127 4.224 4.350 0.001 0.000 0.196 280 E C 1.940 178.563 176.600 0.038 0.000 0.993 280 E CA 0.941 57.373 56.400 0.054 0.000 0.819 280 E CB -0.716 29.108 29.700 0.207 0.000 0.745 280 E HN 0.287 nan 8.360 nan 0.000 0.477 281 L N -0.962 120.222 121.223 -0.066 0.000 2.187 281 L HA 0.103 4.444 4.340 0.001 0.000 0.197 281 L C 0.664 177.504 176.870 -0.050 0.000 1.090 281 L CA 0.274 55.063 54.840 -0.086 0.000 0.781 281 L CB -0.217 41.679 42.059 -0.271 0.000 0.956 281 L HN -0.133 nan 8.230 nan 0.000 0.463 282 S N 0.874 116.533 115.700 -0.068 0.000 3.550 282 S HA -0.153 4.318 4.470 0.001 0.000 0.372 282 S C -0.027 174.590 174.600 0.028 0.000 0.966 282 S CA 0.196 58.389 58.200 -0.012 0.000 1.229 282 S CB -1.628 61.575 63.200 0.005 0.000 0.917 282 S HN 0.240 nan 8.310 nan 0.000 0.496 283 I N 1.406 121.995 120.570 0.031 0.000 2.365 283 I HA 0.372 4.543 4.170 0.001 0.000 0.291 283 I C 0.525 176.731 176.117 0.149 0.000 1.004 283 I CA -0.363 60.998 61.300 0.101 0.000 1.311 283 I CB 1.014 39.090 38.000 0.127 0.000 1.401 283 I HN 0.247 nan 8.210 nan 0.000 0.491 284 I N 5.664 126.330 120.570 0.160 0.000 2.330 284 I HA 0.127 4.297 4.170 0.001 0.000 0.289 284 I C 1.326 177.535 176.117 0.153 0.000 1.001 284 I CA -0.489 60.909 61.300 0.164 0.000 1.193 284 I CB 1.148 39.246 38.000 0.163 0.000 1.345 284 I HN 0.692 nan 8.210 nan 0.000 0.461 285 H N 5.426 124.538 119.070 0.070 0.000 2.353 285 H HA -0.192 4.365 4.556 0.002 0.000 0.300 285 H C 1.479 176.759 175.328 -0.081 0.000 1.090 285 H CA 2.114 58.124 56.048 -0.063 0.000 1.327 285 H CB 0.455 30.116 29.762 -0.168 0.000 1.383 285 H HN 0.879 nan 8.280 nan 0.000 0.508 286 C N -0.108 119.251 119.300 0.099 0.000 4.663 286 C HA -0.217 4.244 4.460 0.001 0.000 0.272 286 C C 0.626 175.659 174.990 0.071 0.000 1.566 286 C CA 1.534 60.574 59.018 0.036 0.000 1.735 286 C CB -1.684 26.037 27.740 -0.031 0.000 1.857 286 C HN 0.757 nan 8.230 nan 0.000 0.674 287 D N -0.615 119.939 120.400 0.257 0.000 2.914 287 D HA 0.314 4.954 4.640 0.001 0.000 0.349 287 D C 0.041 176.397 176.300 0.094 0.000 1.540 287 D CA -0.187 53.910 54.000 0.163 0.000 0.778 287 D CB 0.036 40.874 40.800 0.064 0.000 1.213 287 D HN 0.478 nan 8.370 nan 0.000 0.451 288 L N 1.812 123.009 121.223 -0.043 0.000 2.455 288 L HA 0.243 4.584 4.340 0.001 0.000 0.272 288 L C 0.554 177.203 176.870 -0.369 0.000 1.174 288 L CA 0.641 55.295 54.840 -0.311 0.000 0.869 288 L CB 0.318 42.218 42.059 -0.266 0.000 1.130 288 L HN 0.115 nan 8.230 nan 0.000 0.474 289 K N 1.979 122.114 120.400 -0.442 0.000 2.658 289 K HA 0.361 4.681 4.320 0.001 0.000 0.293 289 K C -2.829 173.555 176.600 -0.360 0.000 1.026 289 K CA -1.463 54.414 56.287 -0.682 0.000 0.871 289 K CB 1.015 33.171 32.500 -0.573 0.000 1.524 289 K HN -0.089 nan 8.250 nan 0.000 0.400 290 P HA -0.204 nan 4.420 nan 0.000 0.216 290 P C 0.353 177.642 177.300 -0.018 0.000 1.154 290 P CA 1.593 64.666 63.100 -0.044 0.000 0.865 290 P CB 0.106 31.914 31.700 0.179 0.000 0.789 291 E N -1.250 118.937 120.200 -0.021 0.000 2.333 291 E HA -0.110 4.241 4.350 0.001 0.000 0.198 291 E C 0.965 177.545 176.600 -0.034 0.000 1.007 291 E CA 0.767 57.168 56.400 0.001 0.000 0.845 291 E CB -0.695 28.986 29.700 -0.031 0.000 0.766 291 E HN 0.276 nan 8.360 nan 0.000 0.507 292 N N -0.077 118.567 118.700 -0.092 0.000 2.214 292 N HA 0.171 4.912 4.740 0.001 0.000 0.214 292 N C -0.626 174.804 175.510 -0.133 0.000 1.132 292 N CA 0.138 53.124 53.050 -0.107 0.000 0.856 292 N CB 0.788 39.197 38.487 -0.129 0.000 1.020 292 N HN 0.134 nan 8.380 nan 0.000 0.509 293 I N 1.267 121.762 120.570 -0.125 0.000 2.410 293 I HA 0.305 4.476 4.170 0.001 0.000 0.286 293 I C -0.931 175.121 176.117 -0.108 0.000 1.009 293 I CA -0.705 60.513 61.300 -0.138 0.000 1.111 293 I CB 1.492 39.371 38.000 -0.202 0.000 1.262 293 I HN -0.335 nan 8.210 nan 0.000 0.443 294 L N 6.514 127.695 121.223 -0.069 0.000 2.333 294 L HA 0.562 4.903 4.340 0.001 0.000 0.269 294 L C -0.277 176.581 176.870 -0.020 0.000 1.010 294 L CA -0.481 54.338 54.840 -0.036 0.000 0.818 294 L CB 1.780 43.827 42.059 -0.020 0.000 1.306 294 L HN 0.411 nan 8.230 nan 0.000 0.430 295 L N 0.769 122.000 121.223 0.015 0.000 2.350 295 L HA 0.226 4.567 4.340 0.001 0.000 0.275 295 L C 0.760 177.658 176.870 0.045 0.000 1.099 295 L CA -0.390 54.484 54.840 0.058 0.000 0.808 295 L CB 1.413 43.541 42.059 0.115 0.000 1.149 295 L HN 0.808 nan 8.230 nan 0.000 0.442 296 C N 1.050 120.385 119.300 0.059 0.000 2.473 296 C HA -0.058 4.403 4.460 0.001 0.000 0.279 296 C C 1.179 176.184 174.990 0.025 0.000 1.250 296 C CA 0.407 59.449 59.018 0.040 0.000 1.713 296 C CB -0.661 27.106 27.740 0.044 0.000 2.066 296 C HN 0.798 nan 8.230 nan 0.000 0.474 297 N N 0.503 119.228 118.700 0.041 0.000 2.342 297 N HA 0.210 4.951 4.740 0.001 0.000 0.293 297 N C -2.082 173.463 175.510 0.058 0.000 1.026 297 N CA -1.431 51.638 53.050 0.032 0.000 0.857 297 N CB 2.104 40.612 38.487 0.035 0.000 1.256 297 N HN 0.089 nan 8.380 nan 0.000 0.484 298 P HA -0.071 nan 4.420 nan 0.000 0.228 298 P C 0.347 177.718 177.300 0.118 0.000 1.151 298 P CA 1.173 64.351 63.100 0.129 0.000 0.770 298 P CB 0.680 32.456 31.700 0.125 0.000 0.786 299 K N -0.646 119.800 120.400 0.076 0.000 2.190 299 K HA 0.094 4.415 4.320 0.001 0.000 0.202 299 K C 1.451 178.086 176.600 0.059 0.000 1.045 299 K CA 0.229 56.551 56.287 0.059 0.000 0.976 299 K CB 0.108 32.632 32.500 0.039 0.000 0.849 299 K HN 0.070 nan 8.250 nan 0.000 0.468 300 R N 0.629 121.166 120.500 0.062 0.000 2.652 300 R HA 0.076 4.417 4.340 0.001 0.000 0.272 300 R C 1.039 177.400 176.300 0.102 0.000 1.162 300 R CA 0.360 56.498 56.100 0.064 0.000 1.199 300 R CB 0.484 30.819 30.300 0.059 0.000 1.166 300 R HN 0.114 nan 8.270 nan 0.000 0.597 301 S N -1.033 114.732 115.700 0.107 0.000 2.593 301 S HA 0.275 4.745 4.470 0.001 0.000 0.236 301 S C 0.383 175.144 174.600 0.269 0.000 0.991 301 S CA -0.573 57.739 58.200 0.185 0.000 0.963 301 S CB 0.614 63.840 63.200 0.044 0.000 0.865 301 S HN 0.620 nan 8.310 nan 0.000 0.488 302 A N 2.488 125.423 122.820 0.191 0.000 2.440 302 A HA 0.647 4.968 4.320 0.001 0.000 0.251 302 A C 0.296 178.000 177.584 0.200 0.000 1.089 302 A CA -0.623 51.537 52.037 0.204 0.000 0.779 302 A CB -0.238 18.846 19.000 0.140 0.000 1.022 302 A HN 0.841 nan 8.150 nan 0.000 0.492 303 I N -1.310 119.391 120.570 0.218 0.000 3.002 303 I HA 0.769 4.940 4.170 0.001 0.000 0.310 303 I C -0.622 175.596 176.117 0.169 0.000 1.087 303 I CA -1.132 60.242 61.300 0.122 0.000 1.017 303 I CB 2.345 40.339 38.000 -0.011 0.000 1.226 303 I HN 0.463 nan 8.210 nan 0.000 0.443 304 K N 3.164 123.623 120.400 0.098 0.000 2.502 304 K HA 0.609 4.930 4.320 0.001 0.000 0.257 304 K C -1.422 175.225 176.600 0.079 0.000 0.938 304 K CA -0.729 55.636 56.287 0.130 0.000 0.819 304 K CB 3.177 35.742 32.500 0.108 0.000 1.333 304 K HN 0.555 nan 8.250 nan 0.000 0.434 305 I N 2.498 123.147 120.570 0.132 0.000 2.396 305 I HA 0.262 4.433 4.170 0.001 0.000 0.292 305 I C 0.341 176.565 176.117 0.178 0.000 0.999 305 I CA -0.823 60.526 61.300 0.081 0.000 1.310 305 I CB 1.422 39.477 38.000 0.092 0.000 1.404 305 I HN 0.344 nan 8.210 nan 0.000 0.496 306 V N 1.331 121.282 119.914 0.061 0.000 3.164 306 V HA 0.637 4.758 4.120 0.001 0.000 0.313 306 V C -0.560 175.545 176.094 0.019 0.000 1.188 306 V CA -0.760 61.575 62.300 0.058 0.000 1.058 306 V CB 1.771 33.526 31.823 -0.113 0.000 1.110 306 V HN 0.836 nan 8.190 nan 0.000 0.453 307 D N -0.129 120.251 120.400 -0.033 0.000 4.044 307 D HA -0.194 4.447 4.640 0.001 0.000 0.242 307 D C -0.611 175.547 176.300 -0.237 0.000 1.076 307 D CA 0.843 54.776 54.000 -0.112 0.000 1.171 307 D CB -0.962 39.769 40.800 -0.115 0.000 0.866 307 D HN 0.695 nan 8.370 nan 0.000 0.413 308 F N 0.209 120.080 119.950 -0.131 0.000 2.684 308 F HA 0.332 4.859 4.527 0.001 0.000 0.298 308 F C 2.186 177.902 175.800 -0.140 0.000 1.120 308 F CA 0.110 57.999 58.000 -0.185 0.000 1.332 308 F CB 0.828 39.788 39.000 -0.066 0.000 0.986 308 F HN 0.372 nan 8.300 nan 0.000 0.524 309 G N -0.756 108.024 108.800 -0.033 0.000 2.509 309 G HA2 -0.153 3.808 3.960 0.001 0.000 0.218 309 G HA3 -0.153 3.808 3.960 0.001 0.000 0.218 309 G C 1.474 176.360 174.900 -0.022 0.000 1.124 309 G CA 0.715 45.811 45.100 -0.007 0.000 0.776 309 G HN 0.307 nan 8.290 nan 0.000 0.547 310 S N -0.041 115.601 115.700 -0.098 0.000 2.578 310 S HA 0.308 4.779 4.470 0.001 0.000 0.231 310 S C 1.027 175.564 174.600 -0.104 0.000 0.994 310 S CA -0.450 57.689 58.200 -0.101 0.000 0.956 310 S CB 0.524 63.660 63.200 -0.108 0.000 0.870 310 S HN 0.231 nan 8.310 nan 0.000 0.494 311 S N 1.643 117.287 115.700 -0.094 0.000 2.608 311 S HA 0.540 5.011 4.470 0.001 0.000 0.261 311 S C 0.334 174.980 174.600 0.076 0.000 1.314 311 S CA -0.416 57.779 58.200 -0.009 0.000 0.992 311 S CB 0.638 63.909 63.200 0.118 0.000 0.935 311 S HN 0.720 nan 8.310 nan 0.000 0.564 312 C N 0.061 119.431 119.300 0.117 0.000 3.275 312 C HA 0.609 5.070 4.460 0.001 0.000 0.340 312 C C -1.584 173.483 174.990 0.128 0.000 1.366 312 C CA -1.085 58.015 59.018 0.136 0.000 1.227 312 C CB 0.464 28.319 27.740 0.191 0.000 1.512 312 C HN 0.812 nan 8.230 nan 0.000 0.461 313 Q N 0.792 120.656 119.800 0.106 0.000 2.215 313 Q HA 0.610 4.951 4.340 0.001 0.000 0.256 313 Q C -0.333 175.715 176.000 0.080 0.000 0.972 313 Q CA -0.770 55.084 55.803 0.084 0.000 0.889 313 Q CB 1.768 30.540 28.738 0.057 0.000 1.281 313 Q HN 0.699 nan 8.270 nan 0.000 0.456 314 L N 1.152 122.416 121.223 0.069 0.000 2.503 314 L HA 0.220 4.561 4.340 0.001 0.000 0.287 314 L C 0.371 177.255 176.870 0.023 0.000 1.252 314 L CA 2.082 56.956 54.840 0.056 0.000 0.835 314 L CB -0.201 41.884 42.059 0.045 0.000 1.099 314 L HN 0.802 nan 8.230 nan 0.000 0.516 315 G N 2.527 111.324 108.800 -0.005 0.000 2.716 315 G HA2 0.082 4.042 3.960 0.001 0.000 0.686 315 G HA3 0.082 4.042 3.960 0.001 0.000 0.686 315 G C -0.699 174.170 174.900 -0.053 0.000 1.337 315 G CA -0.124 44.956 45.100 -0.034 0.000 0.829 315 G HN 1.436 nan 8.290 nan 0.000 0.599 316 Q N -0.899 118.856 119.800 -0.076 0.000 2.416 316 Q HA -0.165 4.176 4.340 0.001 0.000 0.353 316 Q C 0.470 176.387 176.000 -0.138 0.000 1.408 316 Q CA 1.458 57.205 55.803 -0.092 0.000 0.939 316 Q CB -0.534 28.165 28.738 -0.066 0.000 1.112 316 Q HN 1.013 nan 8.270 nan 0.000 0.321 317 R N 3.021 123.408 120.500 -0.189 0.000 2.370 317 R HA 0.254 4.595 4.340 0.001 0.000 0.309 317 R C 1.259 177.416 176.300 -0.239 0.000 1.059 317 R CA 0.370 56.310 56.100 -0.266 0.000 0.981 317 R CB 0.297 30.391 30.300 -0.342 0.000 0.972 317 R HN 0.652 nan 8.270 nan 0.000 0.437 318 I N 3.170 123.548 120.570 -0.320 0.000 3.971 318 I HA 0.097 4.268 4.170 0.001 0.000 0.303 318 I C -0.248 175.554 176.117 -0.526 0.000 1.233 318 I CA -0.201 60.789 61.300 -0.518 0.000 1.346 318 I CB 0.137 37.600 38.000 -0.894 0.000 1.273 318 I HN 0.409 nan 8.210 nan 0.000 0.448 319 Y N 1.561 121.934 120.300 0.121 0.000 2.496 319 Y HA 0.614 5.164 4.550 0.001 0.000 0.331 319 Y C 0.341 176.365 175.900 0.206 0.000 1.140 319 Y CA -0.883 57.300 58.100 0.137 0.000 1.166 319 Y CB 0.609 39.144 38.460 0.124 0.000 1.249 319 Y HN -0.063 nan 8.280 nan 0.000 0.479 323 Q N 1.190 120.974 119.800 -0.027 0.000 3.043 323 Q HA -0.045 4.296 4.340 0.001 0.000 0.026 323 Q C -0.885 175.150 176.000 0.057 0.000 1.654 323 Q CA 0.424 56.246 55.803 0.031 0.000 0.229 323 Q CB -0.561 28.206 28.738 0.049 0.000 2.065 323 Q HN 0.857 nan 8.270 nan 0.000 0.318 324 S N 0.568 116.339 115.700 0.118 0.000 2.564 324 S HA 0.097 4.568 4.470 0.001 0.000 0.278 324 S C 1.141 175.796 174.600 0.092 0.000 1.333 324 S CA -0.158 58.097 58.200 0.093 0.000 1.048 324 S CB 1.255 64.560 63.200 0.174 0.000 0.900 324 S HN 0.541 nan 8.310 nan 0.000 0.505 325 R N 1.395 121.885 120.500 -0.016 0.000 2.112 325 R HA -0.168 4.173 4.340 0.001 0.000 0.242 325 R C 1.373 177.756 176.300 0.138 0.000 1.137 325 R CA 1.900 58.020 56.100 0.034 0.000 0.944 325 R CB -0.376 29.931 30.300 0.012 0.000 0.857 325 R HN 0.648 nan 8.270 nan 0.000 0.435 326 F N -0.547 119.285 119.950 -0.198 0.000 2.250 326 F HA -0.181 4.347 4.527 0.002 0.000 0.301 326 F C 1.359 176.839 175.800 -0.533 0.000 1.077 326 F CA 0.931 58.658 58.000 -0.455 0.000 1.348 326 F CB -0.729 37.779 39.000 -0.820 0.000 1.040 326 F HN 0.144 nan 8.300 nan 0.000 0.509 327 Y N -1.043 119.465 120.300 0.348 0.000 2.555 327 Y HA 0.265 4.816 4.550 0.001 0.000 0.259 327 Y C 1.001 177.118 175.900 0.362 0.000 1.179 327 Y CA -0.848 57.455 58.100 0.339 0.000 1.230 327 Y CB -0.363 38.225 38.460 0.213 0.000 1.146 327 Y HN -0.225 nan 8.280 nan 0.000 0.526 328 R N 2.341 123.020 120.500 0.299 0.000 2.370 328 R HA 0.181 4.522 4.340 0.001 0.000 0.309 328 R C 0.430 176.681 176.300 -0.081 0.000 1.059 328 R CA 0.035 56.203 56.100 0.113 0.000 0.981 328 R CB 0.419 30.738 30.300 0.033 0.000 0.972 328 R HN 0.308 nan 8.270 nan 0.000 0.437 329 S N 4.442 119.936 115.700 -0.342 0.000 2.589 329 S HA 0.133 4.604 4.470 0.001 0.000 0.265 329 S C -1.807 172.311 174.600 -0.803 0.000 1.342 329 S CA -1.198 56.347 58.200 -1.091 0.000 1.005 329 S CB 1.183 63.991 63.200 -0.654 0.000 0.909 329 S HN 0.485 nan 8.310 nan 0.000 0.555 330 P HA -0.165 nan 4.420 nan 0.000 0.215 330 P C 1.735 178.860 177.300 -0.291 0.000 1.153 330 P CA 1.397 64.184 63.100 -0.522 0.000 0.853 330 P CB -0.088 31.389 31.700 -0.372 0.000 0.788 331 E N -0.118 119.939 120.200 -0.238 0.000 2.118 331 E HA -0.130 4.221 4.350 0.001 0.000 0.195 331 E C 1.900 178.477 176.600 -0.038 0.000 0.992 331 E CA 1.407 57.749 56.400 -0.095 0.000 0.804 331 E CB -1.517 28.168 29.700 -0.025 0.000 0.741 331 E HN 0.110 nan 8.360 nan 0.000 0.458 332 V N 1.779 121.642 119.914 -0.085 0.000 2.379 332 V HA -0.197 3.924 4.120 0.001 0.000 0.245 332 V C 2.675 178.762 176.094 -0.012 0.000 1.044 332 V CA 1.313 63.590 62.300 -0.037 0.000 1.036 332 V CB -0.524 31.222 31.823 -0.129 0.000 0.664 332 V HN 0.169 nan 8.190 nan 0.000 0.453 333 L N -0.635 120.545 121.223 -0.072 0.000 2.083 333 L HA -0.149 4.192 4.340 0.001 0.000 0.209 333 L C 2.147 179.100 176.870 0.140 0.000 1.083 333 L CA 1.429 56.259 54.840 -0.016 0.000 0.752 333 L CB -0.352 41.578 42.059 -0.215 0.000 0.899 333 L HN 0.309 nan 8.230 nan 0.000 0.433 334 L N -0.421 120.843 121.223 0.068 0.000 2.599 334 L HA 0.103 4.444 4.340 0.001 0.000 0.230 334 L C 1.321 178.247 176.870 0.094 0.000 1.141 334 L CA 0.423 55.343 54.840 0.132 0.000 0.877 334 L CB -0.509 41.559 42.059 0.016 0.000 1.009 334 L HN 0.482 nan 8.230 nan 0.000 0.447 335 G N 0.412 109.265 108.800 0.087 0.000 2.221 335 G HA2 -0.294 3.667 3.960 0.001 0.000 0.265 335 G HA3 -0.294 3.667 3.960 0.001 0.000 0.265 335 G C 0.203 175.140 174.900 0.061 0.000 1.041 335 G CA 0.273 45.420 45.100 0.080 0.000 0.807 335 G HN 0.265 nan 8.290 nan 0.000 0.502 336 M N -0.506 119.130 119.600 0.059 0.000 2.527 336 M HA 0.454 4.934 4.480 0.001 0.000 0.283 336 M C -2.071 174.262 176.300 0.055 0.000 1.188 336 M CA -2.053 53.268 55.300 0.035 0.000 0.941 336 M CB 0.483 33.087 32.600 0.007 0.000 1.498 336 M HN -0.109 nan 8.290 nan 0.000 0.510 337 P HA 0.126 nan 4.420 nan 0.000 0.272 337 P C -1.795 175.511 177.300 0.009 0.000 1.223 337 P CA 0.139 63.190 63.100 -0.082 0.000 0.784 337 P CB 0.246 31.902 31.700 -0.072 0.000 0.923 338 Y N -0.767 119.540 120.300 0.011 0.000 2.588 338 Y HA 0.759 5.310 4.550 0.001 0.000 0.343 338 Y C -0.756 175.163 175.900 0.032 0.000 1.065 338 Y CA -1.367 56.744 58.100 0.019 0.000 1.038 338 Y CB 1.009 39.481 38.460 0.020 0.000 1.297 338 Y HN 0.438 nan 8.280 nan 0.000 0.467 339 D N 0.589 121.166 120.400 0.296 0.000 3.076 339 D HA 0.270 4.911 4.640 0.001 0.000 0.301 339 D C 0.194 176.619 176.300 0.208 0.000 1.260 339 D CA -0.690 53.436 54.000 0.210 0.000 1.027 339 D CB 0.445 41.313 40.800 0.114 0.000 1.370 339 D HN 0.383 nan 8.370 nan 0.000 0.602 340 L N 0.137 121.451 121.223 0.151 0.000 2.353 340 L HA 0.101 4.442 4.340 0.001 0.000 0.220 340 L C 2.350 179.305 176.870 0.142 0.000 1.133 340 L CA 1.719 56.642 54.840 0.140 0.000 0.798 340 L CB -1.063 41.062 42.059 0.111 0.000 0.922 340 L HN 0.640 nan 8.230 nan 0.000 0.445 341 A N 0.254 123.161 122.820 0.145 0.000 2.019 341 A HA -0.174 4.147 4.320 0.001 0.000 0.219 341 A C 2.201 179.889 177.584 0.173 0.000 1.164 341 A CA 1.571 53.700 52.037 0.154 0.000 0.644 341 A CB -0.927 18.160 19.000 0.145 0.000 0.805 341 A HN 0.593 nan 8.150 nan 0.000 0.449 342 I N -3.418 117.243 120.570 0.151 0.000 2.700 342 I HA -0.148 4.023 4.170 0.001 0.000 0.261 342 I C 1.198 177.425 176.117 0.185 0.000 1.219 342 I CA 1.826 63.207 61.300 0.135 0.000 1.463 342 I CB -0.324 37.694 38.000 0.030 0.000 1.092 342 I HN -0.006 nan 8.210 nan 0.000 0.452 343 D N 1.011 121.508 120.400 0.162 0.000 2.194 343 D HA -0.100 4.541 4.640 0.001 0.000 0.204 343 D C 2.005 178.397 176.300 0.153 0.000 0.964 343 D CA 1.162 55.249 54.000 0.146 0.000 0.846 343 D CB 0.028 40.905 40.800 0.127 0.000 0.962 343 D HN 0.366 nan 8.370 nan 0.000 0.490 344 M N 0.103 119.804 119.600 0.169 0.000 2.175 344 M HA -0.089 4.392 4.480 0.001 0.000 0.264 344 M C 1.817 178.222 176.300 0.174 0.000 1.063 344 M CA 1.102 56.492 55.300 0.151 0.000 1.119 344 M CB -0.416 32.275 32.600 0.153 0.000 1.377 344 M HN 0.196 nan 8.290 nan 0.000 0.415 345 W N 0.157 121.495 121.300 0.064 0.000 2.355 345 W HA -0.173 4.488 4.660 0.001 0.000 0.309 345 W C 1.857 178.439 176.519 0.105 0.000 1.206 345 W CA 1.858 59.245 57.345 0.070 0.000 1.284 345 W CB -0.927 28.572 29.460 0.065 0.000 1.145 345 W HN 0.226 nan 8.180 nan 0.000 0.502 346 S N 1.470 117.371 115.700 0.336 0.000 2.359 346 S HA -0.245 4.226 4.470 0.001 0.000 0.224 346 S C 1.750 176.398 174.600 0.079 0.000 1.035 346 S CA 1.661 60.016 58.200 0.258 0.000 1.018 346 S CB -0.935 62.393 63.200 0.212 0.000 0.876 346 S HN 0.258 nan 8.310 nan 0.000 0.448 347 L N 2.100 123.347 121.223 0.040 0.000 2.013 347 L HA -0.064 4.276 4.340 0.001 0.000 0.212 347 L C 2.291 179.144 176.870 -0.029 0.000 1.073 347 L CA 2.146 56.988 54.840 0.003 0.000 0.753 347 L CB -1.430 40.643 42.059 0.024 0.000 0.890 347 L HN 0.320 nan 8.230 nan 0.000 0.432 348 G N -1.377 107.362 108.800 -0.101 0.000 2.446 348 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 348 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 348 G C 1.609 176.382 174.900 -0.211 0.000 1.168 348 G CA 1.105 46.080 45.100 -0.208 0.000 0.771 348 G HN 0.554 nan 8.290 nan 0.000 0.551 349 C N 0.227 119.408 119.300 -0.199 0.000 2.425 349 C HA 0.087 4.548 4.460 0.001 0.000 0.277 349 C C 2.825 177.865 174.990 0.083 0.000 1.280 349 C CA 0.348 59.309 59.018 -0.095 0.000 1.744 349 C CB -0.967 26.833 27.740 0.100 0.000 1.989 349 C HN 0.467 nan 8.230 nan 0.000 0.491 350 I N 0.477 121.116 120.570 0.115 0.000 2.286 350 I HA -0.174 3.997 4.170 0.001 0.000 0.245 350 I C 2.417 178.604 176.117 0.117 0.000 1.104 350 I CA 1.394 62.757 61.300 0.105 0.000 1.397 350 I CB -0.377 37.606 38.000 -0.028 0.000 1.072 350 I HN 0.313 nan 8.210 nan 0.000 0.417 351 L N -0.049 121.239 121.223 0.107 0.000 2.012 351 L HA -0.215 4.126 4.340 0.001 0.000 0.210 351 L C 2.624 179.663 176.870 0.281 0.000 1.073 351 L CA 1.181 56.149 54.840 0.213 0.000 0.748 351 L CB -0.718 41.476 42.059 0.225 0.000 0.891 351 L HN 0.091 nan 8.230 nan 0.000 0.431 352 V N -0.023 119.981 119.914 0.151 0.000 2.332 352 V HA -0.311 3.810 4.120 0.001 0.000 0.248 352 V C 2.470 178.653 176.094 0.149 0.000 1.055 352 V CA 2.101 64.488 62.300 0.145 0.000 1.038 352 V CB -0.513 31.258 31.823 -0.087 0.000 0.651 352 V HN 0.520 nan 8.190 nan 0.000 0.450 353 E N -0.623 119.646 120.200 0.115 0.000 2.150 353 E HA -0.218 4.133 4.350 0.001 0.000 0.193 353 E C 2.248 178.954 176.600 0.177 0.000 0.985 353 E CA 1.048 57.530 56.400 0.136 0.000 0.814 353 E CB -0.026 29.789 29.700 0.191 0.000 0.752 353 E HN 0.341 nan 8.360 nan 0.000 0.466 354 M N -0.018 119.705 119.600 0.204 0.000 2.229 354 M HA -0.108 4.373 4.480 0.001 0.000 0.264 354 M C 2.017 178.449 176.300 0.220 0.000 1.063 354 M CA 1.543 56.974 55.300 0.218 0.000 1.114 354 M CB -1.024 31.741 32.600 0.275 0.000 1.387 354 M HN 0.244 nan 8.290 nan 0.000 0.420 355 H N -0.034 119.105 119.070 0.114 0.000 2.384 355 H HA -0.003 4.553 4.556 0.001 0.000 0.300 355 H C 1.977 177.358 175.328 0.090 0.000 1.057 355 H CA 2.257 58.351 56.048 0.076 0.000 1.370 355 H CB 0.117 29.904 29.762 0.043 0.000 1.417 355 H HN 0.406 nan 8.280 nan 0.000 0.527 356 T N -3.777 110.789 114.554 0.021 0.000 3.014 356 T HA 0.185 4.535 4.350 0.001 0.000 0.263 356 T C 1.884 176.581 174.700 -0.005 0.000 1.078 356 T CA 0.956 63.024 62.100 -0.053 0.000 1.135 356 T CB -0.170 68.694 68.868 -0.008 0.000 0.895 356 T HN 0.547 nan 8.240 nan 0.000 0.480 357 G N 0.402 109.242 108.800 0.066 0.000 2.194 357 G HA2 -0.180 3.780 3.960 0.001 0.000 0.236 357 G HA3 -0.180 3.780 3.960 0.001 0.000 0.236 357 G C -0.162 174.853 174.900 0.192 0.000 0.987 357 G CA 0.119 45.307 45.100 0.148 0.000 0.635 357 G HN 0.703 nan 8.290 nan 0.000 0.520 358 E N 0.404 120.652 120.200 0.080 0.000 2.312 358 E HA 0.588 4.939 4.350 0.001 0.000 0.267 358 E C -2.704 173.879 176.600 -0.028 0.000 0.894 358 E CA -2.089 54.315 56.400 0.008 0.000 0.773 358 E CB 2.378 32.041 29.700 -0.062 0.000 1.241 358 E HN 0.050 nan 8.360 nan 0.000 0.432 359 P HA -0.045 nan 4.420 nan 0.000 0.267 359 P C 0.174 177.291 177.300 -0.305 0.000 1.205 359 P CA -0.109 62.887 63.100 -0.173 0.000 0.765 359 P CB 0.542 32.013 31.700 -0.383 0.000 0.828 360 L N 4.403 125.400 121.223 -0.375 0.000 2.083 360 L HA 0.032 4.373 4.340 0.001 0.000 0.209 360 L C 0.149 176.562 176.870 -0.762 0.000 1.083 360 L CA 1.969 56.418 54.840 -0.651 0.000 0.752 360 L CB -0.539 40.941 42.059 -0.964 0.000 0.899 360 L HN 0.196 nan 8.230 nan 0.000 0.433 361 F N -0.491 119.297 119.950 -0.271 0.000 2.676 361 F HA 0.348 4.876 4.527 0.001 0.000 0.371 361 F C 0.484 175.983 175.800 -0.502 0.000 1.141 361 F CA -0.902 56.931 58.000 -0.278 0.000 1.133 361 F CB 0.416 39.334 39.000 -0.136 0.000 1.376 361 F HN -0.061 nan 8.300 nan 0.000 0.491 362 S N 0.446 115.852 115.700 -0.490 0.000 2.979 362 S HA 0.493 4.964 4.470 0.001 0.000 0.210 362 S C 0.587 174.935 174.600 -0.419 0.000 1.364 362 S CA -0.608 56.977 58.200 -1.024 0.000 1.208 362 S CB -0.089 62.546 63.200 -0.942 0.000 1.167 362 S HN 0.668 nan 8.310 nan 0.000 0.519 363 G N 0.485 109.208 108.800 -0.129 0.000 2.491 363 G HA2 0.473 4.433 3.960 0.001 0.000 0.242 363 G HA3 0.473 4.433 3.960 0.001 0.000 0.242 363 G C 0.831 175.828 174.900 0.162 0.000 1.266 363 G CA -0.356 44.755 45.100 0.018 0.000 0.844 363 G HN 0.743 nan 8.290 nan 0.000 0.571 364 A N 1.510 124.395 122.820 0.108 0.000 2.178 364 A HA 0.317 4.638 4.320 0.001 0.000 0.211 364 A C 0.977 178.620 177.584 0.099 0.000 1.157 364 A CA 0.925 53.034 52.037 0.120 0.000 0.780 364 A CB -0.359 18.693 19.000 0.087 0.000 0.828 364 A HN 0.965 nan 8.150 nan 0.000 0.476 365 N N -3.130 115.627 118.700 0.094 0.000 3.116 365 N HA 0.164 4.905 4.740 0.001 0.000 0.244 365 N C -0.050 175.515 175.510 0.091 0.000 1.485 365 N CA -0.390 52.710 53.050 0.084 0.000 0.884 365 N CB 0.151 38.684 38.487 0.077 0.000 1.415 365 N HN -0.090 nan 8.380 nan 0.000 0.524 366 E N -0.473 119.792 120.200 0.107 0.000 2.085 366 E HA -0.141 4.209 4.350 0.001 0.000 0.194 366 E C 1.231 177.949 176.600 0.197 0.000 0.994 366 E CA 1.651 58.136 56.400 0.142 0.000 0.801 366 E CB -0.117 29.706 29.700 0.204 0.000 0.743 366 E HN 0.393 nan 8.360 nan 0.000 0.453 367 V N 1.469 121.541 119.914 0.263 0.000 2.307 367 V HA -0.234 3.887 4.120 0.001 0.000 0.245 367 V C 2.085 178.257 176.094 0.130 0.000 1.045 367 V CA 2.082 64.563 62.300 0.302 0.000 1.024 367 V CB -0.476 31.473 31.823 0.209 0.000 0.651 367 V HN 0.219 nan 8.190 nan 0.000 0.449 368 D N -0.508 119.955 120.400 0.104 0.000 2.144 368 D HA -0.217 4.424 4.640 0.001 0.000 0.199 368 D C 2.146 178.396 176.300 -0.084 0.000 0.984 368 D CA 1.270 55.295 54.000 0.042 0.000 0.834 368 D CB -0.036 40.805 40.800 0.069 0.000 0.955 368 D HN 0.382 nan 8.370 nan 0.000 0.465 369 Q N -0.521 119.250 119.800 -0.049 0.000 2.084 369 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 369 Q C 1.950 177.824 176.000 -0.210 0.000 0.978 369 Q CA 1.417 57.165 55.803 -0.090 0.000 0.844 369 Q CB -0.411 28.310 28.738 -0.029 0.000 0.898 369 Q HN 0.338 nan 8.270 nan 0.000 0.426 370 M N -0.001 119.423 119.600 -0.293 0.000 2.175 370 M HA -0.056 4.425 4.480 0.001 0.000 0.264 370 M C 1.337 177.470 176.300 -0.280 0.000 1.063 370 M CA 1.538 56.577 55.300 -0.435 0.000 1.119 370 M CB -0.349 31.697 32.600 -0.924 0.000 1.377 370 M HN 0.210 nan 8.290 nan 0.000 0.415 371 N N 0.128 118.707 118.700 -0.202 0.000 2.188 371 N HA -0.139 4.602 4.740 0.001 0.000 0.184 371 N C 1.571 176.947 175.510 -0.224 0.000 1.018 371 N CA 1.258 54.224 53.050 -0.139 0.000 0.858 371 N CB -0.140 38.333 38.487 -0.025 0.000 0.989 371 N HN 0.487 nan 8.380 nan 0.000 0.426 372 K N 0.636 120.861 120.400 -0.291 0.000 2.211 372 K HA 0.049 4.369 4.320 0.001 0.000 0.203 372 K C 2.019 178.564 176.600 -0.091 0.000 1.050 372 K CA 0.534 56.709 56.287 -0.187 0.000 0.945 372 K CB 0.098 32.525 32.500 -0.122 0.000 0.732 372 K HN 0.174 nan 8.250 nan 0.000 0.451 373 I N 0.339 120.708 120.570 -0.336 0.000 2.353 373 I HA -0.223 3.947 4.170 0.001 0.000 0.248 373 I C 2.059 178.101 176.117 -0.124 0.000 1.119 373 I CA 0.819 61.750 61.300 -0.615 0.000 1.417 373 I CB -0.094 37.551 38.000 -0.591 0.000 1.078 373 I HN -0.084 nan 8.210 nan 0.000 0.421 374 V N 0.877 120.784 119.914 -0.011 0.000 2.407 374 V HA -0.262 3.859 4.120 0.001 0.000 0.248 374 V C 2.292 178.456 176.094 0.116 0.000 1.055 374 V CA 1.756 64.133 62.300 0.127 0.000 1.049 374 V CB -0.659 31.248 31.823 0.141 0.000 0.662 374 V HN 0.436 nan 8.190 nan 0.000 0.455 375 E N -0.270 119.974 120.200 0.074 0.000 2.171 375 E HA -0.196 4.155 4.350 0.001 0.000 0.197 375 E C 2.110 178.771 176.600 0.102 0.000 0.997 375 E CA 1.652 58.103 56.400 0.084 0.000 0.810 375 E CB -0.099 29.632 29.700 0.051 0.000 0.738 375 E HN 0.528 nan 8.360 nan 0.000 0.467 376 V N 0.233 120.228 119.914 0.136 0.000 2.672 376 V HA -0.065 4.056 4.120 0.001 0.000 0.242 376 V C 1.839 177.997 176.094 0.106 0.000 1.059 376 V CA 0.896 63.279 62.300 0.139 0.000 1.081 376 V CB 0.027 31.999 31.823 0.248 0.000 0.752 376 V HN 0.193 nan 8.190 nan 0.000 0.472 377 L N -0.167 121.121 121.223 0.109 0.000 2.693 377 L HA 0.570 4.911 4.340 0.001 0.000 0.235 377 L C 1.151 178.161 176.870 0.233 0.000 1.127 377 L CA 0.595 55.488 54.840 0.089 0.000 0.914 377 L CB -0.104 41.862 42.059 -0.156 0.000 1.193 377 L HN 0.501 nan 8.230 nan 0.000 0.502 378 G N 0.952 109.885 108.800 0.223 0.000 2.660 378 G HA2 -0.194 3.767 3.960 0.001 0.000 0.215 378 G HA3 -0.194 3.767 3.960 0.001 0.000 0.215 378 G C -0.404 174.626 174.900 0.217 0.000 1.345 378 G CA -0.860 44.361 45.100 0.202 0.000 0.877 378 G HN -0.093 nan 8.290 nan 0.000 0.549 379 I N 1.997 122.627 120.570 0.099 0.000 2.529 379 I HA 0.275 4.446 4.170 0.001 0.000 0.284 379 I C -1.487 174.446 176.117 -0.307 0.000 1.082 379 I CA -1.666 59.598 61.300 -0.060 0.000 1.406 379 I CB 0.445 38.413 38.000 -0.053 0.000 1.405 379 I HN 0.240 nan 8.210 nan 0.000 0.548 380 P HA 0.176 nan 4.420 nan 0.000 0.269 380 P C -2.435 174.508 177.300 -0.594 0.000 1.215 380 P CA -0.835 61.635 63.100 -1.051 0.000 0.780 380 P CB -0.264 30.690 31.700 -1.243 0.000 0.898 381 P HA -0.080 nan 4.420 nan 0.000 0.267 381 P C 0.524 177.618 177.300 -0.344 0.000 1.201 381 P CA 0.390 63.343 63.100 -0.246 0.000 0.775 381 P CB 0.324 31.928 31.700 -0.159 0.000 0.854 382 A N 3.353 126.105 122.820 -0.113 0.000 1.877 382 A HA -0.242 4.078 4.320 0.001 0.000 0.216 382 A C 1.993 179.539 177.584 -0.064 0.000 1.186 382 A CA 1.842 53.862 52.037 -0.028 0.000 0.620 382 A CB -1.746 17.347 19.000 0.155 0.000 0.822 382 A HN 0.812 nan 8.150 nan 0.000 0.443 383 H N -0.519 118.529 119.070 -0.037 0.000 2.422 383 H HA -0.093 4.464 4.556 0.001 0.000 0.298 383 H C 1.933 177.214 175.328 -0.078 0.000 1.098 383 H CA 1.661 57.692 56.048 -0.029 0.000 1.315 383 H CB -0.721 29.032 29.762 -0.016 0.000 1.382 383 H HN 0.502 nan 8.280 nan 0.000 0.523 384 I N 0.871 121.014 120.570 -0.713 0.000 2.233 384 I HA -0.204 3.967 4.170 0.001 0.000 0.243 384 I C 2.705 178.570 176.117 -0.419 0.000 1.093 384 I CA 0.705 61.697 61.300 -0.514 0.000 1.380 384 I CB -0.137 37.513 38.000 -0.584 0.000 1.067 384 I HN 0.129 nan 8.210 nan 0.000 0.413 385 L N 0.322 121.186 121.223 -0.599 0.000 2.275 385 L HA -0.196 4.145 4.340 0.001 0.000 0.215 385 L C 1.717 178.244 176.870 -0.571 0.000 1.119 385 L CA 0.896 55.228 54.840 -0.847 0.000 0.790 385 L CB -0.627 40.440 42.059 -1.653 0.000 0.919 385 L HN 0.284 nan 8.230 nan 0.000 0.443 386 D N -0.148 120.144 120.400 -0.179 0.000 2.310 386 D HA -0.137 4.504 4.640 0.001 0.000 0.212 386 D C 1.764 178.096 176.300 0.054 0.000 0.965 386 D CA 0.986 55.064 54.000 0.130 0.000 0.879 386 D CB 0.142 41.050 40.800 0.179 0.000 0.921 386 D HN 0.503 nan 8.370 nan 0.000 0.510 387 Q N -0.459 119.316 119.800 -0.042 0.000 2.217 387 Q HA 0.301 4.642 4.340 0.001 0.000 0.217 387 Q C 0.214 176.188 176.000 -0.044 0.000 0.844 387 Q CA -0.201 55.589 55.803 -0.021 0.000 0.957 387 Q CB 1.287 30.016 28.738 -0.016 0.000 1.127 387 Q HN 0.012 nan 8.270 nan 0.000 0.503 388 A N 2.330 125.090 122.820 -0.100 0.000 2.410 388 A HA 0.225 4.546 4.320 0.001 0.000 0.292 388 A C -1.802 175.770 177.584 -0.020 0.000 1.232 388 A CA -1.102 50.888 52.037 -0.079 0.000 0.893 388 A CB 0.134 19.049 19.000 -0.142 0.000 1.131 388 A HN -0.001 nan 8.150 nan 0.000 0.530 389 P HA -0.152 nan 4.420 nan 0.000 0.217 389 P C 0.645 177.957 177.300 0.020 0.000 1.148 389 P CA 1.447 64.558 63.100 0.018 0.000 0.828 389 P CB 0.185 31.895 31.700 0.017 0.000 0.783 390 K N -1.518 118.899 120.400 0.028 0.000 2.440 390 K HA 0.354 4.675 4.320 0.001 0.000 0.206 390 K C 1.533 178.147 176.600 0.023 0.000 1.025 390 K CA -0.005 56.285 56.287 0.004 0.000 1.135 390 K CB 0.245 32.758 32.500 0.022 0.000 0.856 390 K HN -0.023 nan 8.250 nan 0.000 0.502 391 A N 1.833 124.690 122.820 0.063 0.000 1.908 391 A HA -0.177 4.144 4.320 0.001 0.000 0.218 391 A C 1.870 179.574 177.584 0.201 0.000 1.181 391 A CA 1.237 53.346 52.037 0.120 0.000 0.627 391 A CB -0.260 18.620 19.000 -0.200 0.000 0.818 391 A HN 0.267 nan 8.150 nan 0.000 0.445 392 R N -0.632 119.955 120.500 0.145 0.000 2.343 392 R HA 0.003 4.344 4.340 0.001 0.000 0.202 392 R C 1.669 177.940 176.300 -0.049 0.000 1.023 392 R CA 0.903 57.092 56.100 0.149 0.000 1.084 392 R CB -0.136 30.253 30.300 0.149 0.000 0.956 392 R HN 0.606 nan 8.270 nan 0.000 0.478 393 K N -0.162 120.072 120.400 -0.277 0.000 2.352 393 K HA 0.026 4.347 4.320 0.001 0.000 0.194 393 K C 0.394 176.533 176.600 -0.768 0.000 1.038 393 K CA 0.663 56.595 56.287 -0.592 0.000 1.023 393 K CB 0.457 32.404 32.500 -0.922 0.000 0.840 393 K HN 0.032 nan 8.250 nan 0.000 0.519 394 F N -1.099 118.745 119.950 -0.177 0.000 2.699 394 F HA 0.334 4.862 4.527 0.001 0.000 0.295 394 F C 0.282 175.689 175.800 -0.656 0.000 1.052 394 F CA -0.606 57.089 58.000 -0.508 0.000 1.239 394 F CB 0.377 38.857 39.000 -0.866 0.000 1.018 394 F HN -0.219 nan 8.300 nan 0.000 0.627 395 F N 0.502 120.584 119.950 0.220 0.000 2.639 395 F HA 0.544 5.071 4.527 0.001 0.000 0.339 395 F C -0.339 175.644 175.800 0.304 0.000 1.071 395 F CA -1.491 56.661 58.000 0.254 0.000 0.994 395 F CB 1.104 40.265 39.000 0.269 0.000 1.341 395 F HN -0.202 nan 8.300 nan 0.000 0.498 396 E N 0.131 120.656 120.200 0.541 0.000 2.275 396 E HA 0.368 4.718 4.350 0.001 0.000 0.270 396 E C -1.621 175.056 176.600 0.128 0.000 0.882 396 E CA -1.209 55.363 56.400 0.287 0.000 0.758 396 E CB 2.566 32.349 29.700 0.139 0.000 1.195 396 E HN 0.508 nan 8.360 nan 0.000 0.419 397 K N 4.555 124.794 120.400 -0.269 0.000 2.262 397 K HA 0.272 4.593 4.320 0.001 0.000 0.282 397 K C -0.364 176.005 176.600 -0.384 0.000 1.066 397 K CA -0.514 55.307 56.287 -0.777 0.000 0.901 397 K CB 0.628 32.325 32.500 -1.338 0.000 1.089 397 K HN 0.541 nan 8.250 nan 0.000 0.476 398 L N 6.325 127.374 121.223 -0.289 0.000 2.464 398 L HA 0.150 4.491 4.340 0.001 0.000 0.264 398 L C -0.953 175.810 176.870 -0.178 0.000 1.199 398 L CA -1.619 53.122 54.840 -0.166 0.000 0.818 398 L CB 0.454 42.452 42.059 -0.102 0.000 1.102 398 L HN 0.645 nan 8.230 nan 0.000 0.473 399 P HA -0.198 nan 4.420 nan 0.000 0.221 399 P C 0.317 177.557 177.300 -0.099 0.000 1.141 399 P CA 1.401 64.441 63.100 -0.101 0.000 0.794 399 P CB -0.091 31.568 31.700 -0.067 0.000 0.764 400 D N -2.676 117.663 120.400 -0.102 0.000 2.349 400 D HA 0.261 4.901 4.640 0.001 0.000 0.214 400 D C 1.436 177.674 176.300 -0.103 0.000 1.063 400 D CA 0.390 54.340 54.000 -0.084 0.000 0.847 400 D CB -0.367 40.398 40.800 -0.058 0.000 0.933 400 D HN 0.207 nan 8.370 nan 0.000 0.513 401 G N 0.108 108.805 108.800 -0.173 0.000 2.213 401 G HA2 -0.274 3.687 3.960 0.001 0.000 0.236 401 G HA3 -0.274 3.687 3.960 0.001 0.000 0.236 401 G C 0.571 175.319 174.900 -0.253 0.000 0.991 401 G CA 0.310 45.289 45.100 -0.202 0.000 0.629 401 G HN 0.740 nan 8.290 nan 0.000 0.517 402 T N -1.825 112.607 114.554 -0.204 0.000 2.902 402 T HA 0.636 4.987 4.350 0.001 0.000 0.280 402 T C -0.121 174.457 174.700 -0.204 0.000 0.992 402 T CA -0.397 61.640 62.100 -0.104 0.000 1.015 402 T CB 1.730 70.592 68.868 -0.010 0.000 1.044 402 T HN 0.460 nan 8.240 nan 0.000 0.520 403 W N 1.348 122.616 121.300 -0.054 0.000 2.719 403 W HA 0.652 5.313 4.660 0.001 0.000 0.352 403 W C 0.122 176.648 176.519 0.010 0.000 1.085 403 W CA -0.527 56.793 57.345 -0.042 0.000 1.187 403 W CB 1.365 30.725 29.460 -0.167 0.000 1.417 403 W HN 0.975 nan 8.180 nan 0.000 0.557 404 N N 0.465 119.395 118.700 0.385 0.000 2.825 404 N HA 0.429 5.170 4.740 0.001 0.000 0.253 404 N C -0.622 175.155 175.510 0.445 0.000 1.426 404 N CA -0.771 52.477 53.050 0.329 0.000 0.851 404 N CB 0.904 39.504 38.487 0.188 0.000 1.470 404 N HN 0.297 nan 8.380 nan 0.000 0.517 405 L N -0.130 121.297 121.223 0.339 0.000 2.176 405 L HA 0.050 4.391 4.340 0.001 0.000 0.196 405 L C 0.904 177.850 176.870 0.128 0.000 1.098 405 L CA 0.643 55.607 54.840 0.206 0.000 0.854 405 L CB -0.168 41.973 42.059 0.137 0.000 1.142 405 L HN 0.735 nan 8.230 nan 0.000 0.598 414 E N 1.400 121.532 120.200 -0.113 0.000 3.151 414 E HA 0.135 4.486 4.350 0.001 0.000 0.246 414 E C -1.015 175.596 176.600 0.019 0.000 1.150 414 E CA -0.025 56.280 56.400 -0.158 0.000 1.806 414 E CB 0.578 30.012 29.700 -0.443 0.000 2.295 414 E HN 0.385 nan 8.360 nan 0.000 1.000 415 Y N 2.347 122.657 120.300 0.016 0.000 2.360 415 Y HA 0.433 4.984 4.550 0.001 0.000 0.337 415 Y C -0.076 175.840 175.900 0.026 0.000 1.039 415 Y CA -1.311 56.800 58.100 0.020 0.000 1.109 415 Y CB 0.954 39.427 38.460 0.021 0.000 1.201 415 Y HN -0.124 nan 8.280 nan 0.000 0.458 416 K N 3.733 124.250 120.400 0.196 0.000 2.469 416 K HA 0.119 4.439 4.320 0.001 0.000 0.274 416 K C -2.403 174.268 176.600 0.118 0.000 0.983 416 K CA -1.324 55.034 56.287 0.119 0.000 0.974 416 K CB -0.266 32.285 32.500 0.085 0.000 0.913 416 K HN 0.334 nan 8.250 nan 0.000 0.493 417 P HA -0.035 nan 4.420 nan 0.000 0.269 417 P C -2.463 174.894 177.300 0.094 0.000 1.205 417 P CA -0.774 62.379 63.100 0.088 0.000 0.780 417 P CB -0.140 31.600 31.700 0.067 0.000 0.858 418 P HA 0.004 nan 4.420 nan 0.000 0.261 418 P C 0.971 178.326 177.300 0.092 0.000 1.183 418 P CA 1.673 64.838 63.100 0.109 0.000 0.761 418 P CB -0.096 31.674 31.700 0.117 0.000 0.785 419 G N 2.781 111.638 108.800 0.095 0.000 2.189 419 G HA2 -0.333 3.628 3.960 0.001 0.000 0.267 419 G HA3 -0.333 3.628 3.960 0.001 0.000 0.267 419 G C 1.049 175.984 174.900 0.060 0.000 0.975 419 G CA 0.823 45.970 45.100 0.078 0.000 0.644 419 G HN 0.579 nan 8.290 nan 0.000 0.537 420 T N -2.380 112.210 114.554 0.060 0.000 3.055 420 T HA 0.177 4.528 4.350 0.001 0.000 0.265 420 T C 1.337 176.063 174.700 0.042 0.000 1.111 420 T CA 1.159 63.288 62.100 0.047 0.000 1.118 420 T CB 0.147 69.043 68.868 0.048 0.000 0.909 420 T HN 0.472 nan 8.240 nan 0.000 0.501 421 R N 1.870 122.399 120.500 0.047 0.000 3.956 421 R HA 0.172 4.513 4.340 0.001 0.000 0.237 421 R C -0.527 175.792 176.300 0.031 0.000 1.552 421 R CA -0.590 55.531 56.100 0.036 0.000 1.529 421 R CB 0.004 30.326 30.300 0.036 0.000 1.376 421 R HN 0.075 nan 8.270 nan 0.000 0.733 422 K N 2.178 122.598 120.400 0.033 0.000 2.527 422 K HA -0.109 4.212 4.320 0.001 0.000 0.278 422 K C 1.138 177.754 176.600 0.026 0.000 0.981 422 K CA -0.047 56.262 56.287 0.037 0.000 1.009 422 K CB 0.679 33.212 32.500 0.056 0.000 0.895 422 K HN 0.330 nan 8.250 nan 0.000 0.493 423 L N 2.938 124.166 121.223 0.009 0.000 2.141 423 L HA -0.162 4.179 4.340 0.001 0.000 0.209 423 L C 2.257 179.126 176.870 -0.002 0.000 1.094 423 L CA 1.801 56.621 54.840 -0.033 0.000 0.763 423 L CB -0.749 41.262 42.059 -0.081 0.000 0.908 423 L HN 0.785 nan 8.230 nan 0.000 0.437 424 H N -0.373 118.666 119.070 -0.053 0.000 2.353 424 H HA -0.189 4.367 4.556 0.001 0.000 0.298 424 H C 1.982 177.274 175.328 -0.060 0.000 1.103 424 H CA 2.600 58.619 56.048 -0.048 0.000 1.293 424 H CB -0.018 29.723 29.762 -0.036 0.000 1.372 424 H HN 0.549 nan 8.280 nan 0.000 0.501 425 N N -0.806 117.913 118.700 0.032 0.000 2.290 425 N HA -0.006 4.734 4.740 0.001 0.000 0.179 425 N C 1.790 177.259 175.510 -0.069 0.000 1.016 425 N CA 0.912 53.944 53.050 -0.029 0.000 0.871 425 N CB 0.204 38.704 38.487 0.022 0.000 0.987 425 N HN 0.281 nan 8.380 nan 0.000 0.431 426 I N 1.203 121.742 120.570 -0.053 0.000 2.208 426 I HA -0.244 3.927 4.170 0.001 0.000 0.245 426 I C 1.705 177.791 176.117 -0.051 0.000 1.097 426 I CA 1.194 62.458 61.300 -0.059 0.000 1.363 426 I CB -0.174 37.782 38.000 -0.074 0.000 1.051 426 I HN 0.168 nan 8.210 nan 0.000 0.413 427 L N 0.368 121.563 121.223 -0.048 0.000 2.492 427 L HA 0.122 4.463 4.340 0.001 0.000 0.223 427 L C 1.457 178.217 176.870 -0.183 0.000 1.132 427 L CA 0.526 55.377 54.840 0.018 0.000 0.850 427 L CB -0.640 41.499 42.059 0.132 0.000 0.966 427 L HN 0.500 nan 8.230 nan 0.000 0.454 428 G N 0.164 108.809 108.800 -0.259 0.000 2.246 428 G HA2 -0.256 3.704 3.960 0.001 0.000 0.273 428 G HA3 -0.256 3.704 3.960 0.001 0.000 0.273 428 G C 0.805 175.361 174.900 -0.574 0.000 1.055 428 G CA 0.329 45.235 45.100 -0.324 0.000 0.851 428 G HN 0.109 nan 8.290 nan 0.000 0.500 429 V N -0.294 119.188 119.914 -0.720 0.000 2.250 429 V HA -0.242 3.879 4.120 0.001 0.000 0.253 429 V C 2.204 178.028 176.094 -0.450 0.000 1.065 429 V CA 2.822 64.653 62.300 -0.782 0.000 1.039 429 V CB -0.294 31.079 31.823 -0.750 0.000 0.647 429 V HN 0.695 nan 8.190 nan 0.000 0.446 430 E N -0.736 119.275 120.200 -0.316 0.000 2.451 430 E HA 0.083 4.434 4.350 0.001 0.000 0.194 430 E C 0.872 177.419 176.600 -0.088 0.000 1.027 430 E CA 0.598 56.931 56.400 -0.112 0.000 0.914 430 E CB 0.270 29.973 29.700 0.005 0.000 1.054 430 E HN 0.784 nan 8.360 nan 0.000 0.461 431 T N -3.019 111.452 114.554 -0.139 0.000 3.393 431 T HA 0.366 4.717 4.350 0.001 0.000 0.298 431 T C 1.011 175.663 174.700 -0.079 0.000 1.004 431 T CA -0.097 61.950 62.100 -0.088 0.000 0.956 431 T CB 0.701 69.520 68.868 -0.081 0.000 1.182 431 T HN 0.124 nan 8.240 nan 0.000 0.497 432 G N 0.522 109.281 108.800 -0.069 0.000 2.212 432 G HA2 0.296 4.257 3.960 0.001 0.000 0.255 432 G HA3 0.296 4.257 3.960 0.001 0.000 0.255 432 G C 0.877 175.776 174.900 -0.001 0.000 1.062 432 G CA 0.075 45.169 45.100 -0.009 0.000 0.815 432 G HN 1.906 nan 8.290 nan 0.000 0.497 433 G N -0.986 107.761 108.800 -0.089 0.000 2.750 433 G HA2 0.068 4.028 3.960 0.001 0.000 0.228 433 G HA3 0.068 4.028 3.960 0.001 0.000 0.228 433 G C -1.832 173.024 174.900 -0.074 0.000 1.367 433 G CA -0.033 45.058 45.100 -0.016 0.000 0.871 433 G HN 0.953 nan 8.290 nan 0.000 0.560 434 P HA 0.348 nan 4.420 nan 0.000 0.261 434 P C 0.943 178.198 177.300 -0.076 0.000 1.203 434 P CA 2.073 65.114 63.100 -0.098 0.000 0.767 434 P CB 0.364 31.971 31.700 -0.154 0.000 0.785 435 G N 3.513 112.276 108.800 -0.062 0.000 2.166 435 G HA2 -0.194 3.766 3.960 0.001 0.000 0.260 435 G HA3 -0.194 3.766 3.960 0.001 0.000 0.260 435 G C 1.023 175.896 174.900 -0.045 0.000 0.986 435 G CA 0.499 45.571 45.100 -0.048 0.000 0.683 435 G HN 0.957 nan 8.290 nan 0.000 0.527 436 G N -0.814 107.955 108.800 -0.050 0.000 2.417 436 G HA2 -0.318 3.643 3.960 0.001 0.000 0.233 436 G HA3 -0.318 3.643 3.960 0.001 0.000 0.233 436 G C 0.864 175.743 174.900 -0.036 0.000 1.103 436 G CA 1.217 46.292 45.100 -0.042 0.000 0.647 436 G HN 1.202 nan 8.290 nan 0.000 0.512 443 G N 3.944 112.823 108.800 0.131 0.000 2.221 443 G HA2 -0.206 3.754 3.960 0.001 0.000 0.265 443 G HA3 -0.206 3.754 3.960 0.001 0.000 0.265 443 G C -0.150 174.785 174.900 0.059 0.000 1.041 443 G CA 0.872 46.027 45.100 0.091 0.000 0.807 443 G HN 1.057 nan 8.290 nan 0.000 0.502 444 H N -0.443 118.586 119.070 -0.069 0.000 2.907 444 H HA 0.341 4.897 4.556 0.001 0.000 0.233 444 H C 1.058 176.448 175.328 0.103 0.000 1.285 444 H CA 0.101 56.107 56.048 -0.071 0.000 0.981 444 H CB -0.066 29.733 29.762 0.063 0.000 2.255 444 H HN 0.531 nan 8.280 nan 0.000 0.601 445 T N -2.867 111.763 114.554 0.126 0.000 2.766 445 T HA 0.095 4.445 4.350 0.001 0.000 0.295 445 T C 1.725 176.555 174.700 0.217 0.000 1.024 445 T CA -0.381 61.808 62.100 0.148 0.000 1.018 445 T CB 0.915 69.830 68.868 0.079 0.000 1.002 445 T HN 0.008 nan 8.240 nan 0.000 0.532 446 V N 1.707 121.729 119.914 0.180 0.000 2.407 446 V HA -0.093 4.028 4.120 0.001 0.000 0.248 446 V C 3.069 179.262 176.094 0.165 0.000 1.055 446 V CA 2.134 64.544 62.300 0.184 0.000 1.049 446 V CB -1.693 30.201 31.823 0.118 0.000 0.662 446 V HN 1.068 nan 8.190 nan 0.000 0.455 447 A N -0.036 122.851 122.820 0.113 0.000 1.883 447 A HA -0.267 4.054 4.320 0.001 0.000 0.217 447 A C 2.059 179.697 177.584 0.090 0.000 1.186 447 A CA 2.080 54.169 52.037 0.087 0.000 0.624 447 A CB -0.629 18.405 19.000 0.056 0.000 0.822 447 A HN 0.552 nan 8.150 nan 0.000 0.444 448 D N -1.291 119.142 120.400 0.055 0.000 2.092 448 D HA -0.174 4.467 4.640 0.001 0.000 0.193 448 D C 1.766 178.083 176.300 0.029 0.000 0.994 448 D CA 1.582 55.581 54.000 -0.001 0.000 0.828 448 D CB -0.460 40.246 40.800 -0.157 0.000 0.963 448 D HN 0.550 nan 8.370 nan 0.000 0.450 449 Y N 1.188 121.506 120.300 0.029 0.000 2.256 449 Y HA -0.129 4.422 4.550 0.001 0.000 0.288 449 Y C 2.523 178.455 175.900 0.054 0.000 1.155 449 Y CA 0.652 58.773 58.100 0.035 0.000 1.203 449 Y CB -0.429 38.037 38.460 0.009 0.000 0.980 449 Y HN -0.028 nan 8.280 nan 0.000 0.530 450 L N -0.393 120.957 121.223 0.210 0.000 2.056 450 L HA -0.246 4.095 4.340 0.001 0.000 0.207 450 L C 2.213 179.143 176.870 0.100 0.000 1.078 450 L CA 1.498 56.425 54.840 0.145 0.000 0.749 450 L CB -0.459 41.677 42.059 0.128 0.000 0.901 450 L HN 0.141 nan 8.230 nan 0.000 0.433 451 K N -0.750 119.728 120.400 0.131 0.000 2.147 451 K HA -0.204 4.116 4.320 0.001 0.000 0.205 451 K C 1.992 178.557 176.600 -0.059 0.000 1.049 451 K CA 1.332 57.728 56.287 0.182 0.000 0.936 451 K CB -0.213 32.467 32.500 0.300 0.000 0.722 451 K HN 0.118 nan 8.250 nan 0.000 0.446 452 F N 2.324 122.032 119.950 -0.404 0.000 2.187 452 F HA -0.050 4.478 4.527 0.001 0.000 0.295 452 F C 2.167 177.666 175.800 -0.502 0.000 1.091 452 F CA 1.205 58.664 58.000 -0.901 0.000 1.308 452 F CB -0.048 38.465 39.000 -0.810 0.000 1.030 452 F HN -0.210 nan 8.300 nan 0.000 0.487 453 K N 0.089 120.298 120.400 -0.319 0.000 2.097 453 K HA -0.233 4.088 4.320 0.001 0.000 0.206 453 K C 1.837 178.266 176.600 -0.285 0.000 1.049 453 K CA 1.885 57.983 56.287 -0.315 0.000 0.933 453 K CB -0.426 32.034 32.500 -0.067 0.000 0.717 453 K HN 0.344 nan 8.250 nan 0.000 0.442 454 D N 0.368 120.665 120.400 -0.171 0.000 2.078 454 D HA -0.197 4.444 4.640 0.001 0.000 0.193 454 D C 1.954 178.172 176.300 -0.136 0.000 0.990 454 D CA 0.977 54.941 54.000 -0.060 0.000 0.827 454 D CB -0.061 40.815 40.800 0.126 0.000 0.975 454 D HN 0.122 nan 8.370 nan 0.000 0.451 455 L N 0.464 121.467 121.223 -0.366 0.000 2.013 455 L HA -0.160 4.180 4.340 0.001 0.000 0.212 455 L C 2.034 178.666 176.870 -0.397 0.000 1.073 455 L CA 1.541 56.060 54.840 -0.535 0.000 0.753 455 L CB -0.646 40.861 42.059 -0.919 0.000 0.890 455 L HN 0.217 nan 8.230 nan 0.000 0.432 456 I N -0.697 119.542 120.570 -0.552 0.000 2.226 456 I HA -0.299 3.872 4.170 0.001 0.000 0.245 456 I C 2.568 178.498 176.117 -0.312 0.000 1.100 456 I CA 1.420 62.427 61.300 -0.488 0.000 1.374 456 I CB -1.279 36.316 38.000 -0.676 0.000 1.057 456 I HN 0.312 nan 8.210 nan 0.000 0.413 457 L N -0.062 121.011 121.223 -0.250 0.000 2.131 457 L HA -0.161 4.180 4.340 0.001 0.000 0.210 457 L C 2.662 179.477 176.870 -0.091 0.000 1.092 457 L CA 0.869 55.617 54.840 -0.152 0.000 0.759 457 L CB -0.513 41.483 42.059 -0.104 0.000 0.903 457 L HN 0.188 nan 8.230 nan 0.000 0.435 458 R N -0.347 120.108 120.500 -0.074 0.000 2.148 458 R HA -0.011 4.330 4.340 0.001 0.000 0.223 458 R C 2.010 178.312 176.300 0.003 0.000 1.088 458 R CA 1.060 57.156 56.100 -0.007 0.000 0.985 458 R CB -0.269 30.052 30.300 0.036 0.000 0.880 458 R HN 0.444 nan 8.270 nan 0.000 0.451 459 M N -0.166 119.401 119.600 -0.055 0.000 2.435 459 M HA 0.052 4.533 4.480 0.001 0.000 0.265 459 M C 1.232 177.515 176.300 -0.027 0.000 1.104 459 M CA 0.901 56.183 55.300 -0.031 0.000 1.140 459 M CB 0.220 32.763 32.600 -0.095 0.000 1.372 459 M HN -0.072 nan 8.290 nan 0.000 0.456 460 L N 0.340 121.487 121.223 -0.127 0.000 2.783 460 L HA 0.139 4.480 4.340 0.001 0.000 0.236 460 L C 0.207 177.124 176.870 0.078 0.000 1.225 460 L CA -0.461 54.269 54.840 -0.183 0.000 1.026 460 L CB -0.628 41.168 42.059 -0.439 0.000 1.314 460 L HN 0.083 nan 8.230 nan 0.000 0.489 461 D N -0.390 120.083 120.400 0.122 0.000 2.425 461 D HA -0.113 4.528 4.640 0.001 0.000 0.247 461 D C 0.845 177.258 176.300 0.188 0.000 1.147 461 D CA 0.269 54.339 54.000 0.118 0.000 0.879 461 D CB 0.907 41.780 40.800 0.121 0.000 1.179 461 D HN 0.038 nan 8.370 nan 0.000 0.456 462 Y N 1.453 121.840 120.300 0.145 0.000 2.224 462 Y HA -0.127 4.424 4.550 0.001 0.000 0.289 462 Y C 1.075 176.973 175.900 -0.003 0.000 1.146 462 Y CA 0.916 59.040 58.100 0.041 0.000 1.182 462 Y CB -0.170 38.272 38.460 -0.031 0.000 0.983 462 Y HN 0.395 nan 8.280 nan 0.000 0.524 463 D N 1.297 121.822 120.400 0.209 0.000 2.393 463 D HA 0.069 4.710 4.640 0.001 0.000 0.232 463 D C -1.751 174.629 176.300 0.133 0.000 1.192 463 D CA -2.501 51.588 54.000 0.148 0.000 0.882 463 D CB 0.911 41.824 40.800 0.188 0.000 1.038 463 D HN 0.045 nan 8.370 nan 0.000 0.499 464 P HA -0.194 nan 4.420 nan 0.000 0.220 464 P C 1.009 178.374 177.300 0.109 0.000 1.144 464 P CA 0.819 63.984 63.100 0.109 0.000 0.800 464 P CB 0.515 32.268 31.700 0.088 0.000 0.772 465 K N 0.116 120.579 120.400 0.104 0.000 2.103 465 K HA -0.035 4.286 4.320 0.001 0.000 0.204 465 K C 1.913 178.569 176.600 0.094 0.000 1.052 465 K CA 1.737 58.080 56.287 0.093 0.000 0.945 465 K CB -0.798 31.753 32.500 0.085 0.000 0.722 465 K HN 0.233 nan 8.250 nan 0.000 0.443 466 T N -2.655 111.960 114.554 0.102 0.000 3.054 466 T HA 0.196 4.547 4.350 0.001 0.000 0.255 466 T C 0.577 175.338 174.700 0.101 0.000 1.035 466 T CA -0.518 61.636 62.100 0.090 0.000 0.941 466 T CB 0.007 68.923 68.868 0.080 0.000 1.026 466 T HN -0.038 nan 8.240 nan 0.000 0.533 467 R N 1.567 122.140 120.500 0.122 0.000 2.489 467 R HA 0.316 4.657 4.340 0.001 0.000 0.287 467 R C 0.212 176.594 176.300 0.136 0.000 1.053 467 R CA -0.502 55.678 56.100 0.133 0.000 1.036 467 R CB 0.090 30.487 30.300 0.162 0.000 0.966 467 R HN 0.491 nan 8.270 nan 0.000 0.432 468 I N 3.995 124.643 120.570 0.129 0.000 2.845 468 I HA -0.166 4.005 4.170 0.001 0.000 0.296 468 I C -0.005 176.225 176.117 0.189 0.000 1.216 468 I CA 0.877 62.273 61.300 0.161 0.000 1.438 468 I CB 0.430 38.519 38.000 0.148 0.000 1.342 468 I HN 0.674 nan 8.210 nan 0.000 0.577 469 Q N 7.708 127.661 119.800 0.255 0.000 2.205 469 Q HA 0.273 4.614 4.340 0.001 0.000 0.249 469 Q C -1.787 174.334 176.000 0.202 0.000 0.948 469 Q CA -1.609 54.331 55.803 0.227 0.000 0.895 469 Q CB 0.947 29.835 28.738 0.250 0.000 1.249 469 Q HN 0.481 nan 8.270 nan 0.000 0.458 470 P HA -0.283 nan 4.420 nan 0.000 0.217 470 P C 0.935 178.285 177.300 0.084 0.000 1.162 470 P CA 1.515 64.684 63.100 0.115 0.000 0.901 470 P CB -0.077 31.686 31.700 0.104 0.000 0.793 471 Y N -1.019 119.232 120.300 -0.080 0.000 2.114 471 Y HA -0.291 4.260 4.550 0.001 0.000 0.282 471 Y C 2.194 177.973 175.900 -0.203 0.000 1.165 471 Y CA 1.691 59.662 58.100 -0.214 0.000 1.148 471 Y CB -1.185 37.019 38.460 -0.426 0.000 0.972 471 Y HN -0.032 nan 8.280 nan 0.000 0.504 472 Y N -0.691 119.598 120.300 -0.019 0.000 2.337 472 Y HA 0.019 4.570 4.550 0.001 0.000 0.293 472 Y C 2.628 178.546 175.900 0.030 0.000 1.123 472 Y CA 0.773 58.836 58.100 -0.062 0.000 1.201 472 Y CB -1.234 37.271 38.460 0.074 0.000 1.011 472 Y HN 0.200 nan 8.280 nan 0.000 0.545 473 A N 0.264 123.218 122.820 0.223 0.000 1.940 473 A HA -0.168 4.152 4.320 0.001 0.000 0.219 473 A C 2.178 179.980 177.584 0.365 0.000 1.176 473 A CA 1.500 53.698 52.037 0.268 0.000 0.631 473 A CB -1.131 17.999 19.000 0.216 0.000 0.814 473 A HN 0.488 nan 8.150 nan 0.000 0.446 474 L N -0.940 120.381 121.223 0.164 0.000 2.353 474 L HA -0.148 4.193 4.340 0.001 0.000 0.220 474 L C 1.266 178.221 176.870 0.142 0.000 1.133 474 L CA 0.838 55.714 54.840 0.061 0.000 0.798 474 L CB -0.257 41.717 42.059 -0.143 0.000 0.922 474 L HN 0.517 nan 8.230 nan 0.000 0.445 475 Q N -0.927 118.938 119.800 0.108 0.000 2.404 475 Q HA 0.145 4.485 4.340 0.001 0.000 0.368 475 Q C -0.429 175.692 176.000 0.200 0.000 0.939 475 Q CA -0.155 55.707 55.803 0.099 0.000 1.099 475 Q CB 0.386 29.092 28.738 -0.053 0.000 1.284 475 Q HN 0.227 nan 8.270 nan 0.000 0.421 476 H N -0.040 119.148 119.070 0.196 0.000 2.492 476 H HA 0.169 4.726 4.556 0.001 0.000 0.345 476 H C 0.923 176.284 175.328 0.054 0.000 1.136 476 H CA -0.232 55.878 56.048 0.102 0.000 1.202 476 H CB 2.161 31.965 29.762 0.070 0.000 1.524 476 H HN 0.159 nan 8.280 nan 0.000 0.506 477 S N 3.750 119.458 115.700 0.014 0.000 2.414 477 S HA -0.294 4.177 4.470 0.001 0.000 0.241 477 S C 1.862 176.595 174.600 0.223 0.000 1.079 477 S CA 1.985 60.240 58.200 0.092 0.000 1.087 477 S CB -0.628 62.541 63.200 -0.052 0.000 0.927 477 S HN 0.596 nan 8.310 nan 0.000 0.456 478 F N 1.058 121.134 119.950 0.211 0.000 2.225 478 F HA -0.045 4.483 4.527 0.001 0.000 0.302 478 F C 0.970 176.538 175.800 -0.386 0.000 1.068 478 F CA 1.068 58.913 58.000 -0.259 0.000 1.327 478 F CB -0.495 38.117 39.000 -0.646 0.000 1.043 478 F HN 0.291 nan 8.300 nan 0.000 0.506 479 F N 0.551 120.457 119.950 -0.074 0.000 2.660 479 F HA 0.234 4.762 4.527 0.001 0.000 0.297 479 F C 0.847 176.555 175.800 -0.153 0.000 1.132 479 F CA -0.374 57.496 58.000 -0.216 0.000 1.372 479 F CB -0.923 38.015 39.000 -0.103 0.000 1.003 479 F HN -0.295 nan 8.300 nan 0.000 0.524 480 K N 1.810 122.202 120.400 -0.013 0.000 2.315 480 K HA 0.134 4.455 4.320 0.001 0.000 0.291 480 K C 0.253 176.819 176.600 -0.056 0.000 1.074 480 K CA -0.200 56.080 56.287 -0.013 0.000 0.936 480 K CB 0.273 32.766 32.500 -0.011 0.000 1.049 480 K HN -0.053 nan 8.250 nan 0.000 0.471 481 K N 0.000 120.376 120.400 -0.040 0.000 2.780 481 K HA 0.000 4.321 4.320 0.001 0.000 0.191 481 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 481 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543