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_D 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 NLKKXXXXXR EYKPPGTRKL HNILGVETGG DATA SEQUENCE PGGRRAGESG HTVADYLKFK DLILRMLDYD PKTRIQPYYA LQHSFF 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 0.000 176.409 176.600 -0.318 0.000 0.988 134 K CA 0.000 56.157 56.287 -0.216 0.000 0.838 134 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 135 V N 4.713 124.398 119.914 -0.382 0.000 2.334 135 V HA 0.719 4.838 4.120 -0.002 0.000 0.281 135 V C -1.133 174.731 176.094 -0.383 0.000 1.016 135 V CA -0.750 61.369 62.300 -0.302 0.000 0.832 135 V CB 0.216 31.938 31.823 -0.169 0.000 0.999 135 V HN 0.690 nan 8.190 nan 0.000 0.439 136 Y N 5.026 125.322 120.300 -0.008 0.000 2.316 136 Y HA 0.398 4.947 4.550 -0.002 0.000 0.331 136 Y C 1.118 177.042 175.900 0.041 0.000 1.083 136 Y CA -0.283 57.834 58.100 0.028 0.000 1.206 136 Y CB 0.489 38.980 38.460 0.052 0.000 1.195 136 Y HN 0.864 nan 8.280 nan 0.000 0.497 137 N N 2.629 121.438 118.700 0.182 0.000 2.667 137 N HA -0.241 4.498 4.740 -0.002 0.000 0.263 137 N C -0.766 174.797 175.510 0.089 0.000 1.038 137 N CA 1.073 54.225 53.050 0.171 0.000 0.749 137 N CB -1.138 37.510 38.487 0.268 0.000 0.892 137 N HN 0.747 nan 8.380 nan 0.000 0.546 138 D N -0.732 119.654 120.400 -0.023 0.000 2.860 138 D HA -0.180 4.459 4.640 -0.002 0.000 0.229 138 D C 1.250 177.334 176.300 -0.359 0.000 1.169 138 D CA 2.568 56.469 54.000 -0.165 0.000 0.737 138 D CB -1.336 39.379 40.800 -0.142 0.000 1.080 138 D HN 1.068 nan 8.370 nan 0.000 0.424 139 G N -2.358 106.312 108.800 -0.216 0.000 2.175 139 G HA2 -0.434 3.524 3.960 -0.002 0.000 0.244 139 G HA3 -0.434 3.524 3.960 -0.002 0.000 0.244 139 G C 0.759 175.537 174.900 -0.202 0.000 0.982 139 G CA 0.290 45.258 45.100 -0.220 0.000 0.641 139 G HN 0.407 nan 8.290 nan 0.000 0.527 140 Y N 1.192 121.488 120.300 -0.005 0.000 2.420 140 Y HA 0.269 4.818 4.550 -0.002 0.000 0.292 140 Y C 1.379 177.204 175.900 -0.125 0.000 1.119 140 Y CA 0.489 58.523 58.100 -0.110 0.000 1.229 140 Y CB 0.157 38.624 38.460 0.012 0.000 1.026 140 Y HN 0.222 nan 8.280 nan 0.000 0.554 141 D N 0.121 120.650 120.400 0.215 0.000 2.268 141 D HA 0.164 4.803 4.640 -0.002 0.000 0.249 141 D C -0.239 176.133 176.300 0.119 0.000 1.008 141 D CA -0.497 53.626 54.000 0.205 0.000 0.939 141 D CB 1.005 41.992 40.800 0.311 0.000 1.170 141 D HN 0.101 nan 8.370 nan 0.000 0.468 142 D N -1.101 119.312 120.400 0.023 0.000 2.539 142 D HA 0.074 4.713 4.640 -0.002 0.000 0.276 142 D C 0.500 176.618 176.300 -0.303 0.000 1.206 142 D CA -0.412 53.549 54.000 -0.064 0.000 1.081 142 D CB 0.232 40.988 40.800 -0.073 0.000 1.142 142 D HN 0.283 nan 8.370 nan 0.000 0.595 143 D N -1.461 118.682 120.400 -0.427 0.000 2.312 143 D HA -0.118 4.521 4.640 -0.002 0.000 0.211 143 D C 0.538 176.365 176.300 -0.788 0.000 0.964 143 D CA 0.489 54.033 54.000 -0.760 0.000 0.877 143 D CB -0.685 39.813 40.800 -0.502 0.000 0.924 143 D HN 0.211 nan 8.370 nan 0.000 0.515 144 N N -0.862 117.514 118.700 -0.540 0.000 2.313 144 N HA 0.050 4.789 4.740 -0.002 0.000 0.207 144 N C -0.568 174.698 175.510 -0.406 0.000 1.141 144 N CA -0.136 52.593 53.050 -0.535 0.000 0.830 144 N CB -0.306 38.034 38.487 -0.246 0.000 1.008 144 N HN 0.080 nan 8.380 nan 0.000 0.481 145 Y N -2.461 117.800 120.300 -0.066 0.000 4.881 145 Y HA -0.293 4.256 4.550 -0.002 0.000 0.241 145 Y C -0.198 175.786 175.900 0.139 0.000 0.985 145 Y CA -0.044 58.072 58.100 0.027 0.000 1.976 145 Y CB -2.372 36.115 38.460 0.046 0.000 1.528 145 Y HN 0.184 nan 8.280 nan 0.000 0.581 146 D N -0.078 120.423 120.400 0.168 0.000 2.264 146 D HA 0.190 4.829 4.640 -0.002 0.000 0.249 146 D C 0.019 176.436 176.300 0.194 0.000 1.070 146 D CA -0.437 53.670 54.000 0.179 0.000 0.912 146 D CB 0.570 41.397 40.800 0.046 0.000 1.193 146 D HN 0.169 nan 8.370 nan 0.000 0.427 147 Y N 1.673 121.939 120.300 -0.058 0.000 2.377 147 Y HA 0.194 4.743 4.550 -0.002 0.000 0.330 147 Y C 0.302 176.214 175.900 0.019 0.000 1.108 147 Y CA -0.204 57.796 58.100 -0.167 0.000 1.308 147 Y CB 0.270 38.440 38.460 -0.484 0.000 1.216 147 Y HN 0.242 nan 8.280 nan 0.000 0.518 148 I N 7.669 127.984 120.570 -0.425 0.000 2.406 148 I HA 0.034 4.203 4.170 -0.002 0.000 0.293 148 I C -0.423 175.590 176.117 -0.174 0.000 1.101 148 I CA -0.230 60.940 61.300 -0.217 0.000 1.334 148 I CB -0.034 37.868 38.000 -0.163 0.000 1.421 148 I HN 0.318 nan 8.210 nan 0.000 0.513 149 V N 7.977 127.953 119.914 0.103 0.000 2.521 149 V HA 0.067 4.186 4.120 -0.002 0.000 0.286 149 V C 0.446 176.655 176.094 0.192 0.000 1.034 149 V CA -0.078 62.385 62.300 0.272 0.000 1.045 149 V CB 0.370 32.341 31.823 0.248 0.000 0.974 149 V HN 0.623 nan 8.190 nan 0.000 0.480 150 K N 4.697 125.252 120.400 0.258 0.000 2.483 150 K HA 0.372 4.690 4.320 -0.002 0.000 0.256 150 K C -0.489 176.218 176.600 0.178 0.000 0.961 150 K CA -0.598 55.803 56.287 0.190 0.000 0.873 150 K CB 1.188 33.807 32.500 0.199 0.000 1.107 150 K HN 0.638 nan 8.250 nan 0.000 0.432 151 N N 1.398 120.173 118.700 0.124 0.000 2.357 151 N HA -0.068 4.671 4.740 -0.002 0.000 0.257 151 N C 1.104 176.672 175.510 0.098 0.000 1.250 151 N CA 1.375 54.484 53.050 0.099 0.000 0.862 151 N CB 0.962 39.494 38.487 0.075 0.000 1.066 151 N HN 0.972 nan 8.380 nan 0.000 0.468 152 G N 1.070 109.921 108.800 0.085 0.000 2.268 152 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.240 152 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.240 152 G C 0.153 175.108 174.900 0.091 0.000 1.010 152 G CA 0.381 45.527 45.100 0.078 0.000 0.618 152 G HN 0.711 nan 8.290 nan 0.000 0.516 153 E N 1.538 121.821 120.200 0.138 0.000 2.437 153 E HA 0.368 4.717 4.350 -0.002 0.000 0.263 153 E C 0.460 177.139 176.600 0.130 0.000 1.030 153 E CA 0.428 56.954 56.400 0.210 0.000 0.934 153 E CB 0.172 30.100 29.700 0.381 0.000 0.943 153 E HN 0.598 nan 8.360 nan 0.000 0.444 154 K N 3.407 123.925 120.400 0.196 0.000 2.426 154 K HA 0.345 4.664 4.320 -0.002 0.000 0.254 154 K C -1.424 175.360 176.600 0.306 0.000 0.936 154 K CA -0.918 55.435 56.287 0.111 0.000 0.801 154 K CB 1.018 33.556 32.500 0.062 0.000 1.139 154 K HN 0.270 nan 8.250 nan 0.000 0.424 155 W N 4.140 125.408 121.300 -0.053 0.000 2.496 155 W HA 0.359 5.018 4.660 -0.002 0.000 0.327 155 W C 0.426 176.837 176.519 -0.180 0.000 1.086 155 W CA -1.748 55.456 57.345 -0.236 0.000 1.222 155 W CB 0.332 29.300 29.460 -0.821 0.000 1.304 155 W HN 0.766 nan 8.180 nan 0.000 0.547 156 M N 1.671 121.338 119.600 0.111 0.000 2.545 156 M HA -0.343 4.136 4.480 -0.002 0.000 0.192 156 M C 0.411 176.696 176.300 -0.024 0.000 0.512 156 M CA 1.682 56.997 55.300 0.025 0.000 0.508 156 M CB -1.477 31.061 32.600 -0.104 0.000 1.844 156 M HN 0.557 nan 8.290 nan 0.000 0.756 157 D N -0.357 120.051 120.400 0.013 0.000 2.751 157 D HA -0.219 4.420 4.640 -0.002 0.000 0.233 157 D C 0.710 176.937 176.300 -0.122 0.000 1.149 157 D CA 1.940 55.922 54.000 -0.030 0.000 0.682 157 D CB -0.160 40.626 40.800 -0.024 0.000 1.068 157 D HN 0.831 nan 8.370 nan 0.000 0.429 158 R N -1.505 118.880 120.500 -0.192 0.000 3.059 158 R HA 0.112 4.451 4.340 -0.002 0.000 0.161 158 R C -0.182 175.789 176.300 -0.550 0.000 0.758 158 R CA -0.152 55.688 56.100 -0.433 0.000 1.064 158 R CB 0.430 30.324 30.300 -0.676 0.000 1.538 158 R HN 0.083 nan 8.270 nan 0.000 0.574 159 Y N 2.245 122.432 120.300 -0.187 0.000 2.320 159 Y HA 0.368 4.917 4.550 -0.002 0.000 0.334 159 Y C -0.679 175.062 175.900 -0.265 0.000 1.055 159 Y CA -0.663 57.290 58.100 -0.245 0.000 1.143 159 Y CB 1.609 39.878 38.460 -0.318 0.000 1.193 159 Y HN 0.004 nan 8.280 nan 0.000 0.477 160 E N 4.171 124.338 120.200 -0.056 0.000 2.073 160 E HA 0.303 4.652 4.350 -0.002 0.000 0.269 160 E C -0.774 175.796 176.600 -0.050 0.000 0.917 160 E CA -0.691 55.678 56.400 -0.052 0.000 0.757 160 E CB 1.114 30.818 29.700 0.007 0.000 1.111 160 E HN 0.407 nan 8.360 nan 0.000 0.410 161 I N 2.747 123.217 120.570 -0.167 0.000 2.618 161 I HA -0.056 4.113 4.170 -0.002 0.000 0.284 161 I C 0.992 177.132 176.117 0.039 0.000 1.146 161 I CA 0.558 61.776 61.300 -0.137 0.000 1.425 161 I CB 0.449 38.325 38.000 -0.208 0.000 1.383 161 I HN 0.682 nan 8.210 nan 0.000 0.562 162 D N 4.155 124.617 120.400 0.104 0.000 2.584 162 D HA 0.054 4.693 4.640 -0.002 0.000 0.254 162 D C 0.152 176.493 176.300 0.068 0.000 1.085 162 D CA 0.714 54.792 54.000 0.131 0.000 0.971 162 D CB 0.670 41.584 40.800 0.190 0.000 1.103 162 D HN 0.677 nan 8.370 nan 0.000 0.453 163 S N -0.921 114.808 115.700 0.047 0.000 2.587 163 S HA 0.377 4.846 4.470 -0.002 0.000 0.269 163 S C -1.379 173.245 174.600 0.040 0.000 1.154 163 S CA -1.029 57.194 58.200 0.038 0.000 0.824 163 S CB 0.931 64.139 63.200 0.013 0.000 1.118 163 S HN 0.199 nan 8.310 nan 0.000 0.462 164 L N 1.905 123.158 121.223 0.050 0.000 2.410 164 L HA 0.540 4.879 4.340 -0.002 0.000 0.273 164 L C 0.582 177.474 176.870 0.037 0.000 1.152 164 L CA 0.032 54.906 54.840 0.057 0.000 0.855 164 L CB 0.405 42.500 42.059 0.060 0.000 1.129 164 L HN 0.804 nan 8.230 nan 0.000 0.463 165 I N 1.028 121.623 120.570 0.041 0.000 4.225 165 I HA 0.648 4.817 4.170 -0.002 0.000 0.327 165 I C 0.361 176.506 176.117 0.046 0.000 1.422 165 I CA -0.112 61.204 61.300 0.027 0.000 1.150 165 I CB 0.399 38.399 38.000 0.001 0.000 1.192 165 I HN 0.587 nan 8.210 nan 0.000 0.440 166 G N 1.231 110.069 108.800 0.063 0.000 2.633 166 G HA2 0.386 4.345 3.960 -0.002 0.000 0.299 166 G HA3 0.386 4.345 3.960 -0.002 0.000 0.299 166 G C -1.989 172.945 174.900 0.057 0.000 1.501 166 G CA -0.606 44.540 45.100 0.077 0.000 0.887 166 G HN -0.020 nan 8.290 nan 0.000 0.561 167 K N -0.331 120.063 120.400 -0.008 0.000 2.395 167 K HA 0.884 5.203 4.320 -0.002 0.000 0.247 167 K C -0.255 176.170 176.600 -0.291 0.000 0.973 167 K CA -0.472 55.730 56.287 -0.141 0.000 0.828 167 K CB 2.640 35.075 32.500 -0.108 0.000 1.272 167 K HN 1.219 nan 8.250 nan 0.000 0.439 168 G N -0.635 107.786 108.800 -0.633 0.000 2.523 168 G HA2 0.111 4.070 3.960 -0.002 0.000 0.291 168 G HA3 0.111 4.070 3.960 -0.002 0.000 0.291 168 G C 0.310 174.719 174.900 -0.818 0.000 1.450 168 G CA -0.300 44.331 45.100 -0.781 0.000 0.790 168 G HN 0.428 nan 8.290 nan 0.000 0.496 169 S N -0.526 114.899 115.700 -0.460 0.000 2.440 169 S HA -0.127 4.342 4.470 -0.002 0.000 0.238 169 S C 2.017 176.288 174.600 -0.548 0.000 1.010 169 S CA 2.102 60.117 58.200 -0.308 0.000 0.972 169 S CB -0.584 62.622 63.200 0.011 0.000 0.774 169 S HN 1.074 nan 8.310 nan 0.000 0.501 170 F N 1.471 121.298 119.950 -0.205 0.000 2.367 170 F HA 0.547 5.073 4.527 -0.002 0.000 0.298 170 F C 1.314 176.944 175.800 -0.283 0.000 1.094 170 F CA -0.185 57.675 58.000 -0.233 0.000 1.409 170 F CB -0.896 38.099 39.000 -0.008 0.000 1.064 170 F HN 0.459 nan 8.300 nan 0.000 0.528 171 G N -0.060 108.350 108.800 -0.650 0.000 2.384 171 G HA2 0.237 4.196 3.960 -0.002 0.000 0.113 171 G HA3 0.237 4.196 3.960 -0.002 0.000 0.113 171 G C -1.479 173.259 174.900 -0.270 0.000 1.224 171 G CA -0.412 44.546 45.100 -0.236 0.000 1.126 171 G HN 0.383 nan 8.290 nan 0.000 0.461 172 Q N -1.272 118.597 119.800 0.114 0.000 2.528 172 Q HA 0.740 5.079 4.340 -0.002 0.000 0.289 172 Q C -1.371 174.816 176.000 0.311 0.000 1.091 172 Q CA -1.011 54.884 55.803 0.154 0.000 0.797 172 Q CB 3.288 32.090 28.738 0.107 0.000 1.466 172 Q HN 0.500 nan 8.270 nan 0.000 0.436 173 V N 1.390 121.442 119.914 0.230 0.000 2.483 173 V HA 0.531 4.649 4.120 -0.002 0.000 0.297 173 V C -0.636 175.532 176.094 0.123 0.000 1.027 173 V CA -0.722 61.693 62.300 0.190 0.000 0.855 173 V CB 1.597 33.524 31.823 0.173 0.000 0.995 173 V HN 0.614 nan 8.190 nan 0.000 0.424 174 V N 1.919 121.895 119.914 0.103 0.000 2.815 174 V HA 0.694 4.813 4.120 -0.002 0.000 0.314 174 V C -0.388 175.733 176.094 0.045 0.000 1.064 174 V CA -1.099 61.240 62.300 0.064 0.000 0.952 174 V CB 1.866 33.718 31.823 0.047 0.000 1.020 174 V HN 0.825 nan 8.190 nan 0.000 0.439 175 K N 2.191 122.616 120.400 0.042 0.000 2.201 175 K HA 0.807 5.126 4.320 -0.002 0.000 0.278 175 K C -0.407 176.292 176.600 0.165 0.000 1.027 175 K CA 0.023 56.356 56.287 0.077 0.000 0.909 175 K CB 1.272 33.758 32.500 -0.024 0.000 1.062 175 K HN 1.261 nan 8.250 nan 0.000 0.465 176 A N 3.579 126.568 122.820 0.281 0.000 2.566 176 A HA 0.426 4.745 4.320 -0.002 0.000 0.292 176 A C -2.161 175.658 177.584 0.391 0.000 1.112 176 A CA -0.710 51.488 52.037 0.268 0.000 0.707 176 A CB 0.928 19.921 19.000 -0.011 0.000 1.302 176 A HN 0.733 nan 8.150 nan 0.000 0.409 177 Y N 0.910 121.174 120.300 -0.060 0.000 2.341 177 Y HA 0.504 5.053 4.550 -0.002 0.000 0.337 177 Y C -0.554 175.185 175.900 -0.269 0.000 1.014 177 Y CA -0.687 57.114 58.100 -0.499 0.000 1.111 177 Y CB 1.463 39.364 38.460 -0.932 0.000 1.194 177 Y HN 0.657 nan 8.280 nan 0.000 0.462 178 D N 5.584 125.474 120.400 -0.850 0.000 2.396 178 D HA 0.213 4.852 4.640 -0.002 0.000 0.225 178 D C 0.875 176.698 176.300 -0.795 0.000 1.121 178 D CA 0.027 53.637 54.000 -0.651 0.000 0.853 178 D CB 0.719 41.266 40.800 -0.422 0.000 1.043 178 D HN 0.770 nan 8.370 nan 0.000 0.500 179 R N 2.182 122.395 120.500 -0.478 0.000 2.105 179 R HA -0.097 4.242 4.340 -0.002 0.000 0.239 179 R C 1.867 178.016 176.300 -0.252 0.000 1.135 179 R CA 1.059 57.013 56.100 -0.243 0.000 0.967 179 R CB 0.103 30.313 30.300 -0.149 0.000 0.861 179 R HN 0.349 nan 8.270 nan 0.000 0.442 180 V N 1.012 120.741 119.914 -0.307 0.000 2.307 180 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 180 V C 1.814 177.784 176.094 -0.206 0.000 1.045 180 V CA 1.690 63.850 62.300 -0.234 0.000 1.024 180 V CB -0.256 31.418 31.823 -0.248 0.000 0.651 180 V HN 0.288 nan 8.190 nan 0.000 0.449 181 E N -0.538 119.511 120.200 -0.252 0.000 2.479 181 E HA 0.032 4.381 4.350 -0.002 0.000 0.193 181 E C 0.256 176.722 176.600 -0.224 0.000 1.049 181 E CA -0.036 56.246 56.400 -0.196 0.000 0.870 181 E CB 0.098 29.702 29.700 -0.161 0.000 0.944 181 E HN 0.633 nan 8.360 nan 0.000 0.492 182 Q N 0.360 119.961 119.800 -0.332 0.000 2.463 182 Q HA -0.206 4.133 4.340 -0.002 0.000 0.299 182 Q C -0.308 175.478 176.000 -0.356 0.000 1.353 182 Q CA 1.161 56.785 55.803 -0.298 0.000 0.828 182 Q CB -2.300 26.391 28.738 -0.079 0.000 1.157 182 Q HN 0.623 nan 8.270 nan 0.000 0.436 183 E N -1.771 118.017 120.200 -0.687 0.000 2.430 183 E HA 0.602 4.951 4.350 -0.002 0.000 0.279 183 E C -1.142 175.155 176.600 -0.506 0.000 1.003 183 E CA -1.111 55.054 56.400 -0.391 0.000 0.801 183 E CB 0.793 30.410 29.700 -0.137 0.000 1.313 183 E HN 0.121 nan 8.360 nan 0.000 0.459 184 W N 1.443 122.724 121.300 -0.031 0.000 2.315 184 W HA 0.476 5.134 4.660 -0.002 0.000 0.316 184 W C -0.161 176.364 176.519 0.011 0.000 1.211 184 W CA -0.324 57.045 57.345 0.038 0.000 1.201 184 W CB 1.749 31.271 29.460 0.103 0.000 1.184 184 W HN 0.471 nan 8.180 nan 0.000 0.544 185 V N 0.286 120.385 119.914 0.309 0.000 3.078 185 V HA 0.933 5.052 4.120 -0.002 0.000 0.311 185 V C -0.676 175.531 176.094 0.187 0.000 1.138 185 V CA -1.676 60.744 62.300 0.200 0.000 1.007 185 V CB 1.313 33.217 31.823 0.134 0.000 1.045 185 V HN 0.649 nan 8.190 nan 0.000 0.432 186 A N 3.603 126.523 122.820 0.165 0.000 2.288 186 A HA 0.881 5.200 4.320 -0.002 0.000 0.320 186 A C -0.521 177.156 177.584 0.156 0.000 1.217 186 A CA -0.636 51.489 52.037 0.147 0.000 0.840 186 A CB 0.412 19.495 19.000 0.139 0.000 1.179 186 A HN 0.886 nan 8.150 nan 0.000 0.504 187 I N 2.233 122.851 120.570 0.081 0.000 2.378 187 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 187 I C 0.230 176.416 176.117 0.115 0.000 0.992 187 I CA -0.458 60.865 61.300 0.038 0.000 1.154 187 I CB 1.850 39.796 38.000 -0.090 0.000 1.315 187 I HN 0.654 nan 8.210 nan 0.000 0.448 188 K N 7.918 128.408 120.400 0.150 0.000 2.264 188 K HA 0.508 4.827 4.320 -0.002 0.000 0.277 188 K C -0.854 175.824 176.600 0.130 0.000 1.067 188 K CA -0.471 55.920 56.287 0.172 0.000 0.900 188 K CB 0.643 33.253 32.500 0.184 0.000 1.124 188 K HN 0.561 nan 8.250 nan 0.000 0.469 189 I N 6.226 126.909 120.570 0.188 0.000 2.297 189 I HA 0.187 4.356 4.170 -0.002 0.000 0.291 189 I C 0.164 176.423 176.117 0.237 0.000 1.033 189 I CA -0.864 60.531 61.300 0.159 0.000 1.253 189 I CB 0.683 38.764 38.000 0.135 0.000 1.396 189 I HN 0.374 nan 8.210 nan 0.000 0.476 190 I N 5.951 126.660 120.570 0.232 0.000 2.575 190 I HA 0.147 4.316 4.170 -0.002 0.000 0.285 190 I C 0.888 177.200 176.117 0.324 0.000 1.085 190 I CA -0.395 61.063 61.300 0.264 0.000 1.403 190 I CB 0.301 38.417 38.000 0.193 0.000 1.409 190 I HN 0.559 nan 8.210 nan 0.000 0.557 191 K N 3.459 123.977 120.400 0.198 0.000 2.440 191 K HA -0.091 4.228 4.320 -0.002 0.000 0.270 191 K C 0.516 177.200 176.600 0.141 0.000 0.980 191 K CA 0.012 56.418 56.287 0.199 0.000 0.953 191 K CB 0.252 32.719 32.500 -0.055 0.000 0.925 191 K HN 0.361 nan 8.250 nan 0.000 0.497 192 N N 2.840 121.544 118.700 0.006 0.000 2.807 192 N HA 0.063 4.802 4.740 -0.002 0.000 0.259 192 N C -1.544 173.908 175.510 -0.095 0.000 1.149 192 N CA 0.027 52.939 53.050 -0.229 0.000 1.042 192 N CB -0.049 38.161 38.487 -0.461 0.000 1.367 192 N HN 0.305 nan 8.380 nan 0.000 0.516 193 K N 1.066 121.437 120.400 -0.047 0.000 2.571 193 K HA 0.168 4.487 4.320 -0.002 0.000 0.252 193 K C 0.568 177.143 176.600 -0.041 0.000 0.956 193 K CA -0.605 55.606 56.287 -0.126 0.000 0.822 193 K CB 1.162 33.574 32.500 -0.148 0.000 1.286 193 K HN 0.119 nan 8.250 nan 0.000 0.439 194 K N 2.186 122.533 120.400 -0.087 0.000 2.113 194 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 194 K C 1.356 177.908 176.600 -0.081 0.000 1.047 194 K CA 2.169 58.419 56.287 -0.063 0.000 0.928 194 K CB -0.032 32.428 32.500 -0.066 0.000 0.716 194 K HN 0.635 nan 8.250 nan 0.000 0.446 195 A N 0.412 123.131 122.820 -0.170 0.000 1.883 195 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 195 A C 1.884 179.306 177.584 -0.270 0.000 1.186 195 A CA 1.539 53.407 52.037 -0.281 0.000 0.624 195 A CB -0.763 17.950 19.000 -0.479 0.000 0.822 195 A HN 0.368 nan 8.150 nan 0.000 0.444 196 F N -0.939 119.002 119.950 -0.015 0.000 2.293 196 F HA 0.004 4.530 4.527 -0.002 0.000 0.297 196 F C 1.971 177.788 175.800 0.028 0.000 1.089 196 F CA 0.911 58.928 58.000 0.030 0.000 1.377 196 F CB -0.577 38.460 39.000 0.061 0.000 1.051 196 F HN 0.243 nan 8.300 nan 0.000 0.511 197 L N 0.682 122.004 121.223 0.165 0.000 2.046 197 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 197 L C 1.696 178.597 176.870 0.050 0.000 1.077 197 L CA 2.021 56.914 54.840 0.089 0.000 0.747 197 L CB -1.044 41.039 42.059 0.040 0.000 0.896 197 L HN 0.118 nan 8.230 nan 0.000 0.432 198 N N -1.378 117.337 118.700 0.025 0.000 2.270 198 N HA -0.218 4.521 4.740 -0.002 0.000 0.181 198 N C 1.757 177.280 175.510 0.022 0.000 1.016 198 N CA 0.864 53.920 53.050 0.010 0.000 0.870 198 N CB -0.097 38.384 38.487 -0.010 0.000 0.979 198 N HN 0.421 nan 8.380 nan 0.000 0.431 199 Q N 1.385 121.209 119.800 0.039 0.000 2.050 199 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 199 Q C 1.943 177.978 176.000 0.058 0.000 0.980 199 Q CA 1.810 57.647 55.803 0.056 0.000 0.840 199 Q CB -0.202 28.601 28.738 0.108 0.000 0.898 199 Q HN 0.367 nan 8.270 nan 0.000 0.424 200 A N -0.065 122.797 122.820 0.071 0.000 1.969 200 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 200 A C 1.939 179.512 177.584 -0.019 0.000 1.169 200 A CA 1.434 53.491 52.037 0.033 0.000 0.635 200 A CB -0.458 18.569 19.000 0.045 0.000 0.810 200 A HN 0.554 nan 8.150 nan 0.000 0.445 201 Q N -0.597 119.191 119.800 -0.019 0.000 2.224 201 Q HA -0.042 4.297 4.340 -0.002 0.000 0.203 201 Q C 1.832 177.810 176.000 -0.037 0.000 0.970 201 Q CA 1.156 56.928 55.803 -0.051 0.000 0.865 201 Q CB -0.249 28.471 28.738 -0.029 0.000 0.922 201 Q HN 0.761 nan 8.270 nan 0.000 0.445 202 I N 0.444 121.011 120.570 -0.006 0.000 2.286 202 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 202 I C 2.443 178.566 176.117 0.010 0.000 1.104 202 I CA 1.058 62.363 61.300 0.010 0.000 1.397 202 I CB -0.222 37.796 38.000 0.031 0.000 1.072 202 I HN 0.252 nan 8.210 nan 0.000 0.417 203 E N 1.099 121.309 120.200 0.017 0.000 2.085 203 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 203 E C 2.283 178.880 176.600 -0.007 0.000 0.994 203 E CA 1.521 57.946 56.400 0.041 0.000 0.801 203 E CB 0.144 29.878 29.700 0.056 0.000 0.743 203 E HN 0.254 nan 8.360 nan 0.000 0.453 204 V N 1.358 121.228 119.914 -0.074 0.000 2.343 204 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 204 V C 2.666 178.699 176.094 -0.101 0.000 1.051 204 V CA 1.915 64.121 62.300 -0.156 0.000 1.036 204 V CB -0.662 30.949 31.823 -0.354 0.000 0.654 204 V HN 0.299 nan 8.190 nan 0.000 0.451 205 R N -0.136 120.324 120.500 -0.068 0.000 2.083 205 R HA -0.144 4.195 4.340 -0.002 0.000 0.237 205 R C 2.268 178.557 176.300 -0.019 0.000 1.137 205 R CA 1.775 57.856 56.100 -0.031 0.000 0.951 205 R CB -0.477 29.815 30.300 -0.014 0.000 0.851 205 R HN 0.463 nan 8.270 nan 0.000 0.434 206 L N 0.558 121.769 121.223 -0.020 0.000 2.093 206 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 206 L C 2.562 179.383 176.870 -0.081 0.000 1.085 206 L CA 0.969 55.788 54.840 -0.036 0.000 0.755 206 L CB -0.400 41.650 42.059 -0.015 0.000 0.904 206 L HN 0.221 nan 8.230 nan 0.000 0.435 207 L N -0.452 120.717 121.223 -0.089 0.000 2.056 207 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 207 L C 2.603 179.462 176.870 -0.018 0.000 1.078 207 L CA 1.322 56.107 54.840 -0.092 0.000 0.749 207 L CB -0.442 41.589 42.059 -0.047 0.000 0.901 207 L HN 0.292 nan 8.230 nan 0.000 0.433 208 E N -0.175 120.021 120.200 -0.006 0.000 2.106 208 E HA -0.247 4.102 4.350 -0.002 0.000 0.192 208 E C 2.095 178.729 176.600 0.057 0.000 0.984 208 E CA 0.914 57.333 56.400 0.031 0.000 0.806 208 E CB -0.131 29.586 29.700 0.029 0.000 0.750 208 E HN 0.254 nan 8.360 nan 0.000 0.458 209 L N 0.771 122.021 121.223 0.045 0.000 2.046 209 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 209 L C 2.138 179.099 176.870 0.153 0.000 1.077 209 L CA 1.669 56.558 54.840 0.082 0.000 0.747 209 L CB -0.264 41.815 42.059 0.033 0.000 0.896 209 L HN 0.107 nan 8.230 nan 0.000 0.432 210 M N -1.071 118.583 119.600 0.090 0.000 2.460 210 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 210 M C 1.731 178.196 176.300 0.276 0.000 1.071 210 M CA 1.387 56.793 55.300 0.177 0.000 1.096 210 M CB -0.584 32.101 32.600 0.141 0.000 1.408 210 M HN 0.425 nan 8.290 nan 0.000 0.463 211 N N 0.237 119.040 118.700 0.172 0.000 2.300 211 N HA -0.059 4.680 4.740 -0.002 0.000 0.179 211 N C 1.260 176.828 175.510 0.097 0.000 1.016 211 N CA 0.476 53.603 53.050 0.129 0.000 0.876 211 N CB 0.167 38.721 38.487 0.111 0.000 0.979 211 N HN 0.221 nan 8.380 nan 0.000 0.432 212 K N 0.722 121.180 120.400 0.097 0.000 2.616 212 K HA -0.029 4.290 4.320 -0.002 0.000 0.192 212 K C -0.462 175.930 176.600 -0.346 0.000 1.031 212 K CA 0.647 56.889 56.287 -0.075 0.000 1.004 212 K CB -0.038 32.410 32.500 -0.087 0.000 0.810 212 K HN 0.366 nan 8.250 nan 0.000 0.497 213 H N 0.783 119.894 119.070 0.069 0.000 2.708 213 H HA 0.016 4.572 4.556 -0.001 0.000 0.320 213 H C -0.258 175.111 175.328 0.068 0.000 0.991 213 H CA -0.650 55.456 56.048 0.095 0.000 1.243 213 H CB 1.428 31.282 29.762 0.154 0.000 1.446 213 H HN 0.167 nan 8.280 nan 0.000 0.502 214 D N 2.304 122.743 120.400 0.064 0.000 2.490 214 D HA -0.040 4.599 4.640 -0.002 0.000 0.255 214 D C -0.030 176.279 176.300 0.015 0.000 1.248 214 D CA -0.173 53.840 54.000 0.022 0.000 0.887 214 D CB -0.312 40.501 40.800 0.022 0.000 0.978 214 D HN 0.139 nan 8.370 nan 0.000 0.491 215 T N 0.281 114.835 114.554 -0.001 0.000 2.909 215 T HA 0.105 4.454 4.350 -0.002 0.000 0.286 215 T C 0.949 175.539 174.700 -0.184 0.000 1.002 215 T CA -0.463 61.623 62.100 -0.023 0.000 1.074 215 T CB 1.587 70.521 68.868 0.111 0.000 0.984 215 T HN -0.052 nan 8.240 nan 0.000 0.495 216 E N 1.648 121.861 120.200 0.021 0.000 2.401 216 E HA -0.019 4.330 4.350 -0.002 0.000 0.199 216 E C 1.710 178.355 176.600 0.076 0.000 1.023 216 E CA 0.941 57.445 56.400 0.174 0.000 0.859 216 E CB -0.145 29.665 29.700 0.183 0.000 0.780 216 E HN 0.594 nan 8.360 nan 0.000 0.523 217 M N -0.060 119.497 119.600 -0.072 0.000 2.388 217 M HA -0.044 4.435 4.480 -0.002 0.000 0.265 217 M C 1.839 177.899 176.300 -0.399 0.000 1.088 217 M CA 0.862 56.144 55.300 -0.030 0.000 1.134 217 M CB -0.119 32.519 32.600 0.063 0.000 1.384 217 M HN -0.001 nan 8.290 nan 0.000 0.447 218 K N 0.024 119.784 120.400 -1.066 0.000 2.574 218 K HA -0.125 4.194 4.320 -0.002 0.000 0.193 218 K C 0.228 176.404 176.600 -0.705 0.000 1.035 218 K CA 0.995 56.481 56.287 -1.335 0.000 0.982 218 K CB -0.278 31.393 32.500 -1.381 0.000 0.795 218 K HN 0.268 nan 8.250 nan 0.000 0.491 219 Y N 0.160 120.251 120.300 -0.348 0.000 2.471 219 Y HA 0.075 4.624 4.550 -0.001 0.000 0.321 219 Y C 0.094 175.655 175.900 -0.566 0.000 1.195 219 Y CA -0.145 57.728 58.100 -0.380 0.000 1.272 219 Y CB -0.265 37.964 38.460 -0.384 0.000 1.097 219 Y HN 0.100 nan 8.280 nan 0.000 0.507 220 Y N -1.342 118.949 120.300 -0.015 0.000 2.527 220 Y HA 0.300 4.850 4.550 -0.001 0.000 0.247 220 Y C 0.087 176.022 175.900 0.059 0.000 1.138 220 Y CA -0.658 57.460 58.100 0.030 0.000 1.228 220 Y CB 0.885 39.357 38.460 0.020 0.000 1.252 220 Y HN -0.170 nan 8.280 nan 0.000 0.531 221 I N 0.315 120.956 120.570 0.118 0.000 2.406 221 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 221 I C 0.184 176.386 176.117 0.142 0.000 0.999 221 I CA -1.209 60.198 61.300 0.178 0.000 1.124 221 I CB 1.434 39.522 38.000 0.147 0.000 1.289 221 I HN -0.325 nan 8.210 nan 0.000 0.441 222 V N 6.758 126.781 119.914 0.182 0.000 2.814 222 V HA -0.102 4.017 4.120 -0.002 0.000 0.307 222 V C 0.370 176.628 176.094 0.273 0.000 1.089 222 V CA 0.423 62.833 62.300 0.184 0.000 1.212 222 V CB 0.120 31.992 31.823 0.081 0.000 0.912 222 V HN 0.764 nan 8.190 nan 0.000 0.497 223 H N 6.449 125.643 119.070 0.207 0.000 2.517 223 H HA 0.327 4.882 4.556 -0.002 0.000 0.317 223 H C -0.536 174.933 175.328 0.236 0.000 1.080 223 H CA -1.069 55.090 56.048 0.184 0.000 1.301 223 H CB 1.611 31.452 29.762 0.132 0.000 1.425 223 H HN 0.594 nan 8.280 nan 0.000 0.471 224 L N 6.320 127.334 121.223 -0.348 0.000 2.295 224 L HA 0.159 4.498 4.340 -0.002 0.000 0.288 224 L C 0.857 177.257 176.870 -0.784 0.000 1.079 224 L CA 0.052 54.545 54.840 -0.577 0.000 0.830 224 L CB 0.497 42.327 42.059 -0.382 0.000 1.200 224 L HN 0.677 nan 8.230 nan 0.000 0.438 225 K N 4.562 124.589 120.400 -0.620 0.000 2.025 225 K HA 0.018 4.337 4.320 -0.002 0.000 0.207 225 K C 0.219 176.715 176.600 -0.174 0.000 1.049 225 K CA 1.445 57.527 56.287 -0.341 0.000 0.933 225 K CB 0.094 32.523 32.500 -0.120 0.000 0.714 225 K HN 0.745 nan 8.250 nan 0.000 0.438 226 R N -0.422 119.976 120.500 -0.169 0.000 2.764 226 R HA 0.210 4.549 4.340 -0.002 0.000 0.276 226 R C -1.624 174.640 176.300 -0.060 0.000 1.021 226 R CA -1.007 55.053 56.100 -0.066 0.000 0.870 226 R CB 0.944 31.253 30.300 0.014 0.000 1.293 226 R HN 0.134 nan 8.270 nan 0.000 0.469 227 H N -0.443 118.579 119.070 -0.080 0.000 2.996 227 H HA 0.691 5.246 4.556 -0.002 0.000 0.368 227 H C -1.499 173.813 175.328 -0.026 0.000 1.185 227 H CA -0.772 55.160 56.048 -0.194 0.000 1.160 227 H CB 2.064 31.701 29.762 -0.208 0.000 1.820 227 H HN 0.613 nan 8.280 nan 0.000 0.547 228 F N 0.187 120.160 119.950 0.039 0.000 2.686 228 F HA 0.593 5.119 4.527 -0.001 0.000 0.311 228 F C -1.494 174.360 175.800 0.090 0.000 1.128 228 F CA -1.443 56.570 58.000 0.022 0.000 0.946 228 F CB 1.564 40.567 39.000 0.006 0.000 1.336 228 F HN 0.302 nan 8.300 nan 0.000 0.457 229 M N 2.695 122.479 119.600 0.308 0.000 2.188 229 M HA 0.414 4.893 4.480 -0.002 0.000 0.357 229 M C -1.603 174.936 176.300 0.399 0.000 1.204 229 M CA -0.320 55.116 55.300 0.227 0.000 1.095 229 M CB 1.052 33.737 32.600 0.141 0.000 1.604 229 M HN 0.751 nan 8.290 nan 0.000 0.464 230 F N 3.495 123.501 119.950 0.094 0.000 2.617 230 F HA 0.414 4.939 4.527 -0.002 0.000 0.325 230 F C 0.189 175.898 175.800 -0.151 0.000 1.179 230 F CA -0.512 57.473 58.000 -0.025 0.000 0.965 230 F CB 0.845 39.815 39.000 -0.049 0.000 1.232 230 F HN 0.755 nan 8.300 nan 0.000 0.461 231 R N 4.687 124.790 120.500 -0.663 0.000 3.333 231 R HA -0.311 4.028 4.340 -0.002 0.000 0.256 231 R C 0.239 176.480 176.300 -0.097 0.000 1.010 231 R CA 1.097 56.897 56.100 -0.500 0.000 0.680 231 R CB -1.988 27.774 30.300 -0.898 0.000 1.102 231 R HN 0.994 nan 8.270 nan 0.000 0.440 232 N N -2.031 116.625 118.700 -0.073 0.000 2.828 232 N HA -0.214 4.525 4.740 -0.002 0.000 0.248 232 N C -0.618 174.804 175.510 -0.146 0.000 1.044 232 N CA 1.107 54.115 53.050 -0.070 0.000 0.851 232 N CB -0.543 37.900 38.487 -0.073 0.000 1.136 232 N HN 0.497 nan 8.380 nan 0.000 0.572 233 H N 0.161 119.212 119.070 -0.032 0.000 2.495 233 H HA 0.381 4.936 4.556 -0.002 0.000 0.348 233 H C -0.467 174.850 175.328 -0.018 0.000 1.113 233 H CA -0.799 55.245 56.048 -0.006 0.000 1.195 233 H CB 1.739 31.482 29.762 -0.032 0.000 1.521 233 H HN 0.000 nan 8.280 nan 0.000 0.509 234 L N 3.141 124.421 121.223 0.095 0.000 2.305 234 L HA 0.246 4.585 4.340 -0.002 0.000 0.281 234 L C -0.810 176.023 176.870 -0.061 0.000 1.085 234 L CA -0.298 54.549 54.840 0.013 0.000 0.813 234 L CB 0.063 42.133 42.059 0.018 0.000 1.157 234 L HN 0.567 nan 8.230 nan 0.000 0.436 235 C N 5.987 125.118 119.300 -0.281 0.000 2.408 235 C HA 0.580 5.039 4.460 -0.002 0.000 0.321 235 C C -0.232 174.462 174.990 -0.494 0.000 1.245 235 C CA -1.132 57.618 59.018 -0.446 0.000 1.523 235 C CB 0.822 28.046 27.740 -0.859 0.000 2.178 235 C HN 0.692 nan 8.230 nan 0.000 0.488 236 L N 3.410 124.448 121.223 -0.308 0.000 2.305 236 L HA 0.589 4.928 4.340 -0.002 0.000 0.284 236 L C -0.567 176.026 176.870 -0.462 0.000 1.013 236 L CA -0.505 54.098 54.840 -0.394 0.000 0.819 236 L CB 1.229 43.095 42.059 -0.322 0.000 1.227 236 L HN 0.386 nan 8.230 nan 0.000 0.417 237 V N 3.577 123.185 119.914 -0.511 0.000 2.364 237 V HA 0.410 4.529 4.120 -0.002 0.000 0.272 237 V C -0.180 175.631 176.094 -0.472 0.000 1.036 237 V CA -0.183 61.916 62.300 -0.335 0.000 0.880 237 V CB 0.816 32.544 31.823 -0.159 0.000 0.991 237 V HN 0.395 nan 8.190 nan 0.000 0.460 238 F N 1.990 121.912 119.950 -0.047 0.000 2.557 238 F HA 0.498 5.024 4.527 -0.002 0.000 0.336 238 F C 0.822 176.631 175.800 0.016 0.000 1.058 238 F CA -1.100 56.880 58.000 -0.034 0.000 0.988 238 F CB 1.101 40.090 39.000 -0.020 0.000 1.275 238 F HN 0.596 nan 8.300 nan 0.000 0.488 239 E N 0.802 121.157 120.200 0.258 0.000 2.398 239 E HA 0.230 4.579 4.350 -0.002 0.000 0.263 239 E C -0.602 176.104 176.600 0.177 0.000 1.046 239 E CA -0.699 55.818 56.400 0.195 0.000 0.908 239 E CB 0.878 30.696 29.700 0.197 0.000 0.963 239 E HN 0.521 nan 8.360 nan 0.000 0.431 240 M N 3.253 122.944 119.600 0.152 0.000 2.217 240 M HA 0.277 4.756 4.480 -0.002 0.000 0.354 240 M C -1.471 174.863 176.300 0.057 0.000 1.225 240 M CA 0.122 55.488 55.300 0.111 0.000 1.137 240 M CB 0.388 33.071 32.600 0.139 0.000 1.576 240 M HN 0.662 nan 8.290 nan 0.000 0.461 241 L N 1.679 122.908 121.223 0.010 0.000 2.216 241 L HA 0.665 5.004 4.340 -0.002 0.000 0.260 241 L C 0.178 177.000 176.870 -0.080 0.000 1.036 241 L CA -0.843 53.986 54.840 -0.017 0.000 0.914 241 L CB 1.625 43.679 42.059 -0.008 0.000 1.501 241 L HN 0.769 nan 8.230 nan 0.000 0.485 242 S N -1.925 113.720 115.700 -0.092 0.000 2.869 242 S HA 0.455 4.924 4.470 -0.002 0.000 0.237 242 S C -0.789 173.695 174.600 -0.193 0.000 1.077 242 S CA -0.376 57.700 58.200 -0.207 0.000 1.140 242 S CB 0.194 63.298 63.200 -0.160 0.000 1.187 242 S HN 0.223 nan 8.310 nan 0.000 0.571 243 Y N 2.667 122.962 120.300 -0.008 0.000 2.457 243 Y HA 0.226 4.774 4.550 -0.002 0.000 0.341 243 Y C 0.840 176.734 175.900 -0.011 0.000 1.240 243 Y CA -0.280 57.816 58.100 -0.006 0.000 1.437 243 Y CB 0.103 38.559 38.460 -0.006 0.000 1.328 243 Y HN 0.623 nan 8.280 nan 0.000 0.588 244 N N 0.549 119.358 118.700 0.182 0.000 2.476 244 N HA 0.190 4.929 4.740 -0.002 0.000 0.275 244 N C 0.168 175.726 175.510 0.080 0.000 1.190 244 N CA -0.602 52.502 53.050 0.090 0.000 0.977 244 N CB 0.606 39.144 38.487 0.084 0.000 1.200 244 N HN 0.639 nan 8.380 nan 0.000 0.515 245 L N -0.787 120.440 121.223 0.007 0.000 2.353 245 L HA -0.132 4.207 4.340 -0.002 0.000 0.220 245 L C 1.428 178.344 176.870 0.076 0.000 1.133 245 L CA 1.076 55.907 54.840 -0.015 0.000 0.798 245 L CB -0.599 41.388 42.059 -0.120 0.000 0.922 245 L HN 0.613 nan 8.230 nan 0.000 0.445 246 Y N 1.273 121.588 120.300 0.025 0.000 2.220 246 Y HA -0.206 4.343 4.550 -0.002 0.000 0.291 246 Y C 2.335 178.266 175.900 0.051 0.000 1.129 246 Y CA 1.316 59.464 58.100 0.081 0.000 1.161 246 Y CB -0.087 38.433 38.460 0.100 0.000 0.997 246 Y HN 0.202 nan 8.280 nan 0.000 0.522 247 D N 0.095 120.514 120.400 0.032 0.000 2.123 247 D HA -0.200 4.439 4.640 -0.002 0.000 0.196 247 D C 2.200 178.356 176.300 -0.239 0.000 0.992 247 D CA 1.400 55.346 54.000 -0.091 0.000 0.833 247 D CB -0.596 40.229 40.800 0.041 0.000 0.954 247 D HN 0.352 nan 8.370 nan 0.000 0.455 248 L N 0.841 121.969 121.223 -0.157 0.000 2.079 248 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 248 L C 2.162 178.910 176.870 -0.204 0.000 1.081 248 L CA 1.323 56.066 54.840 -0.161 0.000 0.752 248 L CB -0.574 41.472 42.059 -0.022 0.000 0.896 248 L HN 0.032 nan 8.230 nan 0.000 0.433 249 L N -0.978 120.108 121.223 -0.228 0.000 2.156 249 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 249 L C 2.688 179.154 176.870 -0.673 0.000 1.095 249 L CA 1.109 55.779 54.840 -0.285 0.000 0.770 249 L CB -0.359 41.629 42.059 -0.118 0.000 0.914 249 L HN 0.320 nan 8.230 nan 0.000 0.439 250 R N 0.569 120.583 120.500 -0.810 0.000 2.115 250 R HA -0.117 4.222 4.340 -0.002 0.000 0.230 250 R C 1.698 177.602 176.300 -0.660 0.000 1.111 250 R CA 1.433 56.907 56.100 -1.044 0.000 0.976 250 R CB -0.121 29.815 30.300 -0.607 0.000 0.870 250 R HN 0.460 nan 8.270 nan 0.000 0.445 251 N N -0.833 117.596 118.700 -0.451 0.000 2.494 251 N HA -0.085 4.654 4.740 -0.002 0.000 0.182 251 N C 0.668 176.015 175.510 -0.271 0.000 1.076 251 N CA 1.254 54.111 53.050 -0.321 0.000 0.908 251 N CB 0.259 38.573 38.487 -0.289 0.000 0.967 251 N HN 0.348 nan 8.380 nan 0.000 0.449 252 T N -2.346 112.027 114.554 -0.302 0.000 3.086 252 T HA 0.125 4.474 4.350 -0.002 0.000 0.250 252 T C 0.343 174.904 174.700 -0.231 0.000 1.074 252 T CA -0.334 61.640 62.100 -0.210 0.000 0.988 252 T CB 0.085 68.861 68.868 -0.153 0.000 0.988 252 T HN 0.036 nan 8.240 nan 0.000 0.530 253 N N 1.322 119.798 118.700 -0.373 0.000 2.735 253 N HA -0.192 4.547 4.740 -0.002 0.000 0.248 253 N C -0.652 174.749 175.510 -0.182 0.000 1.083 253 N CA 0.952 53.806 53.050 -0.327 0.000 0.703 253 N CB -2.138 36.275 38.487 -0.123 0.000 1.005 253 N HN 0.603 nan 8.380 nan 0.000 0.550 254 F N -1.765 118.138 119.950 -0.079 0.000 3.040 254 F HA -0.273 4.252 4.527 -0.002 0.000 0.298 254 F C 1.336 177.106 175.800 -0.050 0.000 0.948 254 F CA 0.850 58.813 58.000 -0.062 0.000 1.022 254 F CB -2.021 36.955 39.000 -0.040 0.000 1.023 254 F HN 0.297 nan 8.300 nan 0.000 0.742 255 R N -0.049 120.461 120.500 0.016 0.000 2.404 255 R HA 0.477 4.816 4.340 -0.002 0.000 0.237 255 R C 1.282 177.557 176.300 -0.041 0.000 0.907 255 R CA 0.280 56.374 56.100 -0.010 0.000 1.063 255 R CB 0.914 31.192 30.300 -0.038 0.000 1.134 255 R HN 0.574 nan 8.270 nan 0.000 0.529 256 G N 1.092 109.877 108.800 -0.025 0.000 2.707 256 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.686 256 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.686 256 G C -0.362 174.532 174.900 -0.010 0.000 1.315 256 G CA -0.456 44.634 45.100 -0.017 0.000 0.832 256 G HN 0.165 nan 8.290 nan 0.000 0.573 257 V N -1.528 118.420 119.914 0.056 0.000 3.096 257 V HA 0.942 5.061 4.120 -0.002 0.000 0.319 257 V C 1.169 177.347 176.094 0.140 0.000 1.082 257 V CA 0.279 62.619 62.300 0.068 0.000 1.022 257 V CB 1.278 33.151 31.823 0.084 0.000 1.103 257 V HN 2.518 nan 8.190 nan 0.000 0.455 258 S N 1.362 117.128 115.700 0.110 0.000 2.580 258 S HA 0.118 4.587 4.470 -0.002 0.000 0.266 258 S C 0.804 175.480 174.600 0.125 0.000 1.354 258 S CA 0.130 58.464 58.200 0.224 0.000 1.008 258 S CB 0.517 63.808 63.200 0.151 0.000 0.898 258 S HN 1.048 nan 8.310 nan 0.000 0.555 259 L N 1.449 122.658 121.223 -0.023 0.000 2.265 259 L HA -0.017 4.322 4.340 -0.002 0.000 0.215 259 L C 1.939 178.529 176.870 -0.466 0.000 1.117 259 L CA 1.518 55.972 54.840 -0.644 0.000 0.782 259 L CB -1.044 40.282 42.059 -1.222 0.000 0.914 259 L HN 0.699 nan 8.230 nan 0.000 0.441 260 N N -1.004 117.516 118.700 -0.300 0.000 2.300 260 N HA -0.112 4.627 4.740 -0.002 0.000 0.179 260 N C 1.720 177.077 175.510 -0.254 0.000 1.016 260 N CA 0.984 53.876 53.050 -0.263 0.000 0.876 260 N CB -0.095 38.291 38.487 -0.169 0.000 0.979 260 N HN 0.279 nan 8.380 nan 0.000 0.432 261 L N 1.473 122.541 121.223 -0.258 0.000 2.131 261 L HA 0.043 4.382 4.340 -0.002 0.000 0.206 261 L C 1.946 178.473 176.870 -0.572 0.000 1.087 261 L CA 1.544 56.121 54.840 -0.438 0.000 0.767 261 L CB -0.993 40.832 42.059 -0.390 0.000 0.917 261 L HN -0.001 nan 8.230 nan 0.000 0.441 262 T N -0.405 113.978 114.554 -0.285 0.000 2.746 262 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 262 T C 1.989 176.713 174.700 0.039 0.000 1.039 262 T CA 1.619 63.669 62.100 -0.084 0.000 1.142 262 T CB -0.247 68.537 68.868 -0.140 0.000 0.866 262 T HN 0.341 nan 8.240 nan 0.000 0.444 263 R N 1.140 121.628 120.500 -0.020 0.000 2.081 263 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 263 R C 2.246 178.642 176.300 0.160 0.000 1.131 263 R CA 1.382 57.562 56.100 0.133 0.000 0.960 263 R CB -0.046 30.054 30.300 -0.333 0.000 0.856 263 R HN 0.319 nan 8.270 nan 0.000 0.436 264 K N -0.483 119.882 120.400 -0.058 0.000 2.057 264 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 264 K C 1.962 178.622 176.600 0.101 0.000 1.050 264 K CA 1.395 57.650 56.287 -0.053 0.000 0.935 264 K CB -0.169 32.227 32.500 -0.173 0.000 0.715 264 K HN 0.098 nan 8.250 nan 0.000 0.439 265 F N 1.146 121.138 119.950 0.071 0.000 2.102 265 F HA -0.106 4.419 4.527 -0.002 0.000 0.298 265 F C 2.572 178.417 175.800 0.075 0.000 1.105 265 F CA 0.776 58.816 58.000 0.066 0.000 1.239 265 F CB -1.272 37.772 39.000 0.074 0.000 0.991 265 F HN 0.010 nan 8.300 nan 0.000 0.474 266 A N -0.424 122.627 122.820 0.385 0.000 1.917 266 A HA -0.292 4.027 4.320 -0.002 0.000 0.219 266 A C 2.258 179.989 177.584 0.245 0.000 1.182 266 A CA 2.000 54.266 52.037 0.381 0.000 0.633 266 A CB -1.078 18.273 19.000 0.584 0.000 0.819 266 A HN 0.487 nan 8.150 nan 0.000 0.448 267 Q N -0.813 119.008 119.800 0.035 0.000 2.119 267 Q HA -0.231 4.108 4.340 -0.002 0.000 0.201 267 Q C 2.211 177.978 176.000 -0.388 0.000 0.972 267 Q CA 1.689 57.137 55.803 -0.592 0.000 0.847 267 Q CB -0.130 28.122 28.738 -0.810 0.000 0.903 267 Q HN 0.823 nan 8.270 nan 0.000 0.433 268 Q N -0.718 118.928 119.800 -0.258 0.000 2.083 268 Q HA -0.121 4.218 4.340 -0.002 0.000 0.198 268 Q C 2.144 177.949 176.000 -0.324 0.000 0.969 268 Q CA 1.101 56.620 55.803 -0.474 0.000 0.838 268 Q CB 0.015 28.632 28.738 -0.201 0.000 0.900 268 Q HN 0.400 nan 8.270 nan 0.000 0.436 269 M N 0.078 119.623 119.600 -0.091 0.000 2.117 269 M HA -0.186 4.293 4.480 -0.002 0.000 0.262 269 M C 2.299 178.587 176.300 -0.019 0.000 1.065 269 M CA 1.133 56.419 55.300 -0.024 0.000 1.114 269 M CB -1.151 31.467 32.600 0.030 0.000 1.361 269 M HN 0.352 nan 8.290 nan 0.000 0.408 270 C N 0.029 119.315 119.300 -0.024 0.000 2.440 270 C HA -0.114 4.345 4.460 -0.002 0.000 0.278 270 C C 2.812 177.785 174.990 -0.029 0.000 1.295 270 C CA 1.308 60.331 59.018 0.007 0.000 1.738 270 C CB -1.099 26.665 27.740 0.040 0.000 1.987 270 C HN 0.567 nan 8.230 nan 0.000 0.492 271 T N 0.932 115.400 114.554 -0.143 0.000 2.821 271 T HA -0.072 4.277 4.350 -0.002 0.000 0.267 271 T C 2.073 176.780 174.700 0.011 0.000 1.046 271 T CA 1.459 63.483 62.100 -0.125 0.000 1.139 271 T CB -0.288 68.377 68.868 -0.340 0.000 0.871 271 T HN 0.636 nan 8.240 nan 0.000 0.454 272 A N 1.253 124.076 122.820 0.006 0.000 1.898 272 A HA 0.102 4.421 4.320 -0.002 0.000 0.216 272 A C 2.265 179.986 177.584 0.229 0.000 1.181 272 A CA 0.946 53.092 52.037 0.181 0.000 0.620 272 A CB -0.718 18.387 19.000 0.174 0.000 0.819 272 A HN 0.454 nan 8.150 nan 0.000 0.442 273 L N -0.988 120.321 121.223 0.142 0.000 2.141 273 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 273 L C 2.524 179.474 176.870 0.134 0.000 1.094 273 L CA 0.844 55.767 54.840 0.139 0.000 0.763 273 L CB -0.486 41.637 42.059 0.107 0.000 0.908 273 L HN 0.436 nan 8.230 nan 0.000 0.437 274 L N -0.370 120.933 121.223 0.134 0.000 2.017 274 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 274 L C 2.347 179.303 176.870 0.143 0.000 1.073 274 L CA 1.758 56.675 54.840 0.128 0.000 0.745 274 L CB -0.706 41.430 42.059 0.129 0.000 0.894 274 L HN 0.123 nan 8.230 nan 0.000 0.432 275 F N -0.249 119.728 119.950 0.045 0.000 2.134 275 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 275 F C 2.058 177.870 175.800 0.019 0.000 1.097 275 F CA 1.649 59.667 58.000 0.031 0.000 1.264 275 F CB -0.375 38.654 39.000 0.048 0.000 1.001 275 F HN 0.037 nan 8.300 nan 0.000 0.479 276 L N -0.100 121.102 121.223 -0.035 0.000 2.265 276 L HA -0.136 4.203 4.340 -0.002 0.000 0.215 276 L C 2.473 179.262 176.870 -0.136 0.000 1.117 276 L CA 0.925 55.691 54.840 -0.124 0.000 0.782 276 L CB -1.048 41.087 42.059 0.126 0.000 0.914 276 L HN 0.284 nan 8.230 nan 0.000 0.441 277 A N -0.595 122.179 122.820 -0.077 0.000 2.178 277 A HA -0.015 4.304 4.320 -0.002 0.000 0.211 277 A C 1.355 178.878 177.584 -0.101 0.000 1.157 277 A CA 0.543 52.550 52.037 -0.050 0.000 0.780 277 A CB -0.556 18.453 19.000 0.015 0.000 0.828 277 A HN 0.405 nan 8.150 nan 0.000 0.476 278 T N -0.976 113.467 114.554 -0.185 0.000 2.908 278 T HA 0.164 4.513 4.350 -0.002 0.000 0.301 278 T C -1.160 173.435 174.700 -0.175 0.000 1.019 278 T CA -0.553 61.439 62.100 -0.179 0.000 1.152 278 T CB 0.605 69.328 68.868 -0.241 0.000 0.966 278 T HN 0.079 nan 8.240 nan 0.000 0.540 279 P HA -0.218 nan 4.420 nan 0.000 0.221 279 P C 1.237 178.481 177.300 -0.093 0.000 1.160 279 P CA 1.719 64.772 63.100 -0.078 0.000 0.933 279 P CB 0.013 31.684 31.700 -0.049 0.000 0.793 280 E N -1.300 118.830 120.200 -0.116 0.000 2.204 280 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 280 E C 1.932 178.431 176.600 -0.168 0.000 0.990 280 E CA 0.920 57.256 56.400 -0.106 0.000 0.821 280 E CB -0.711 28.955 29.700 -0.057 0.000 0.750 280 E HN 0.290 nan 8.360 nan 0.000 0.477 281 L N -0.965 120.100 121.223 -0.263 0.000 2.194 281 L HA 0.109 4.448 4.340 -0.002 0.000 0.197 281 L C 0.644 177.432 176.870 -0.137 0.000 1.106 281 L CA 0.273 54.961 54.840 -0.253 0.000 0.785 281 L CB -0.226 41.579 42.059 -0.424 0.000 0.960 281 L HN -0.136 nan 8.230 nan 0.000 0.465 282 S N 0.864 116.489 115.700 -0.125 0.000 3.628 282 S HA -0.149 4.320 4.470 -0.002 0.000 0.373 282 S C -0.053 174.543 174.600 -0.007 0.000 0.968 282 S CA 0.186 58.357 58.200 -0.049 0.000 1.215 282 S CB -1.624 61.559 63.200 -0.028 0.000 0.912 282 S HN 0.244 nan 8.310 nan 0.000 0.495 283 I N 1.486 122.052 120.570 -0.006 0.000 2.365 283 I HA 0.370 4.539 4.170 -0.002 0.000 0.291 283 I C 0.531 176.724 176.117 0.128 0.000 1.004 283 I CA -0.391 60.950 61.300 0.068 0.000 1.311 283 I CB 1.007 39.057 38.000 0.083 0.000 1.401 283 I HN 0.252 nan 8.210 nan 0.000 0.491 284 I N 5.681 126.336 120.570 0.142 0.000 2.312 284 I HA 0.118 4.287 4.170 -0.002 0.000 0.290 284 I C 1.365 177.565 176.117 0.139 0.000 1.008 284 I CA -0.481 60.910 61.300 0.152 0.000 1.226 284 I CB 1.126 39.220 38.000 0.156 0.000 1.371 284 I HN 0.694 nan 8.210 nan 0.000 0.468 285 H N 5.462 124.568 119.070 0.060 0.000 2.387 285 H HA -0.184 4.371 4.556 -0.003 0.000 0.299 285 H C 1.482 176.751 175.328 -0.099 0.000 1.090 285 H CA 2.023 58.025 56.048 -0.077 0.000 1.332 285 H CB 0.455 30.114 29.762 -0.172 0.000 1.386 285 H HN 0.887 nan 8.280 nan 0.000 0.516 286 C N -0.060 119.284 119.300 0.072 0.000 4.663 286 C HA -0.222 4.237 4.460 -0.002 0.000 0.272 286 C C 0.630 175.648 174.990 0.046 0.000 1.566 286 C CA 1.576 60.601 59.018 0.011 0.000 1.735 286 C CB -1.674 26.031 27.740 -0.058 0.000 1.857 286 C HN 0.752 nan 8.230 nan 0.000 0.674 287 D N -0.584 119.952 120.400 0.227 0.000 2.914 287 D HA 0.322 4.961 4.640 -0.002 0.000 0.349 287 D C 0.016 176.383 176.300 0.112 0.000 1.540 287 D CA -0.187 53.903 54.000 0.150 0.000 0.778 287 D CB 0.030 40.850 40.800 0.034 0.000 1.213 287 D HN 0.473 nan 8.370 nan 0.000 0.451 288 L N 1.810 123.024 121.223 -0.014 0.000 2.455 288 L HA 0.265 4.604 4.340 -0.002 0.000 0.272 288 L C 0.531 177.193 176.870 -0.347 0.000 1.174 288 L CA 0.585 55.254 54.840 -0.285 0.000 0.869 288 L CB 0.346 42.255 42.059 -0.252 0.000 1.130 288 L HN 0.118 nan 8.230 nan 0.000 0.474 289 K N 1.971 122.120 120.400 -0.419 0.000 2.642 289 K HA 0.361 4.680 4.320 -0.002 0.000 0.290 289 K C -2.824 173.572 176.600 -0.340 0.000 1.006 289 K CA -1.476 54.427 56.287 -0.640 0.000 0.869 289 K CB 1.031 33.242 32.500 -0.482 0.000 1.499 289 K HN -0.085 nan 8.250 nan 0.000 0.403 290 P HA -0.211 nan 4.420 nan 0.000 0.216 290 P C 0.355 177.650 177.300 -0.010 0.000 1.154 290 P CA 1.601 64.679 63.100 -0.036 0.000 0.865 290 P CB 0.107 31.916 31.700 0.181 0.000 0.789 291 E N -1.273 118.919 120.200 -0.014 0.000 2.333 291 E HA -0.116 4.233 4.350 -0.002 0.000 0.198 291 E C 1.002 177.584 176.600 -0.031 0.000 1.007 291 E CA 0.785 57.187 56.400 0.003 0.000 0.845 291 E CB -0.684 28.996 29.700 -0.033 0.000 0.766 291 E HN 0.282 nan 8.360 nan 0.000 0.507 292 N N -0.165 118.483 118.700 -0.087 0.000 2.214 292 N HA 0.170 4.909 4.740 -0.002 0.000 0.214 292 N C -0.605 174.831 175.510 -0.125 0.000 1.132 292 N CA 0.123 53.112 53.050 -0.101 0.000 0.856 292 N CB 0.826 39.238 38.487 -0.124 0.000 1.020 292 N HN 0.131 nan 8.380 nan 0.000 0.509 293 I N 1.326 121.825 120.570 -0.118 0.000 2.382 293 I HA 0.305 4.474 4.170 -0.002 0.000 0.286 293 I C -0.904 175.153 176.117 -0.100 0.000 1.002 293 I CA -0.696 60.526 61.300 -0.128 0.000 1.135 293 I CB 1.435 39.321 38.000 -0.189 0.000 1.288 293 I HN -0.335 nan 8.210 nan 0.000 0.448 294 L N 6.549 127.733 121.223 -0.064 0.000 2.333 294 L HA 0.562 4.901 4.340 -0.002 0.000 0.269 294 L C -0.273 176.586 176.870 -0.017 0.000 1.010 294 L CA -0.495 54.326 54.840 -0.031 0.000 0.818 294 L CB 1.767 43.816 42.059 -0.017 0.000 1.306 294 L HN 0.408 nan 8.230 nan 0.000 0.430 295 L N 0.686 121.919 121.223 0.017 0.000 2.350 295 L HA 0.225 4.564 4.340 -0.002 0.000 0.275 295 L C 0.779 177.674 176.870 0.041 0.000 1.099 295 L CA -0.376 54.498 54.840 0.057 0.000 0.808 295 L CB 1.381 43.509 42.059 0.115 0.000 1.149 295 L HN 0.800 nan 8.230 nan 0.000 0.442 296 C N 1.052 120.383 119.300 0.051 0.000 2.473 296 C HA -0.058 4.401 4.460 -0.002 0.000 0.279 296 C C 1.184 176.185 174.990 0.020 0.000 1.250 296 C CA 0.442 59.479 59.018 0.031 0.000 1.713 296 C CB -0.645 27.112 27.740 0.029 0.000 2.066 296 C HN 0.803 nan 8.230 nan 0.000 0.474 297 N N 0.436 119.157 118.700 0.035 0.000 2.342 297 N HA 0.211 4.950 4.740 -0.002 0.000 0.293 297 N C -2.083 173.460 175.510 0.054 0.000 1.026 297 N CA -1.436 51.630 53.050 0.027 0.000 0.857 297 N CB 2.086 40.590 38.487 0.029 0.000 1.256 297 N HN 0.096 nan 8.380 nan 0.000 0.484 298 P HA -0.069 nan 4.420 nan 0.000 0.228 298 P C 0.344 177.714 177.300 0.118 0.000 1.151 298 P CA 1.161 64.336 63.100 0.125 0.000 0.770 298 P CB 0.683 32.454 31.700 0.118 0.000 0.786 299 K N -0.621 119.824 120.400 0.075 0.000 2.190 299 K HA 0.095 4.414 4.320 -0.002 0.000 0.202 299 K C 1.453 178.088 176.600 0.059 0.000 1.045 299 K CA 0.215 56.537 56.287 0.059 0.000 0.976 299 K CB 0.103 32.626 32.500 0.038 0.000 0.849 299 K HN 0.066 nan 8.250 nan 0.000 0.468 300 R N 0.676 121.212 120.500 0.060 0.000 2.747 300 R HA 0.068 4.407 4.340 -0.002 0.000 0.278 300 R C 1.040 177.402 176.300 0.104 0.000 1.153 300 R CA 0.385 56.523 56.100 0.063 0.000 1.206 300 R CB 0.450 30.782 30.300 0.054 0.000 1.161 300 R HN 0.124 nan 8.270 nan 0.000 0.589 301 S N -1.029 114.738 115.700 0.112 0.000 2.593 301 S HA 0.276 4.745 4.470 -0.002 0.000 0.236 301 S C 0.366 175.136 174.600 0.284 0.000 0.991 301 S CA -0.579 57.740 58.200 0.198 0.000 0.963 301 S CB 0.618 63.854 63.200 0.060 0.000 0.865 301 S HN 0.620 nan 8.310 nan 0.000 0.488 302 A N 2.476 125.413 122.820 0.195 0.000 2.440 302 A HA 0.655 4.974 4.320 -0.002 0.000 0.251 302 A C 0.291 177.992 177.584 0.195 0.000 1.089 302 A CA -0.645 51.513 52.037 0.200 0.000 0.779 302 A CB -0.218 18.846 19.000 0.107 0.000 1.022 302 A HN 0.839 nan 8.150 nan 0.000 0.492 303 I N -1.305 119.400 120.570 0.226 0.000 3.002 303 I HA 0.765 4.934 4.170 -0.002 0.000 0.310 303 I C -0.635 175.577 176.117 0.158 0.000 1.087 303 I CA -1.136 60.242 61.300 0.130 0.000 1.017 303 I CB 2.349 40.360 38.000 0.017 0.000 1.226 303 I HN 0.463 nan 8.210 nan 0.000 0.443 304 K N 3.155 123.607 120.400 0.088 0.000 2.469 304 K HA 0.608 4.927 4.320 -0.002 0.000 0.254 304 K C -1.414 175.229 176.600 0.072 0.000 0.939 304 K CA -0.729 55.622 56.287 0.107 0.000 0.812 304 K CB 3.175 35.723 32.500 0.080 0.000 1.301 304 K HN 0.553 nan 8.250 nan 0.000 0.433 305 I N 2.547 123.189 120.570 0.121 0.000 2.396 305 I HA 0.247 4.416 4.170 -0.002 0.000 0.292 305 I C 0.337 176.554 176.117 0.168 0.000 0.999 305 I CA -0.805 60.539 61.300 0.075 0.000 1.310 305 I CB 1.405 39.460 38.000 0.091 0.000 1.404 305 I HN 0.345 nan 8.210 nan 0.000 0.496 306 V N 1.440 121.386 119.914 0.053 0.000 3.155 306 V HA 0.640 4.759 4.120 -0.002 0.000 0.313 306 V C -0.557 175.541 176.094 0.006 0.000 1.162 306 V CA -0.751 61.577 62.300 0.047 0.000 1.048 306 V CB 1.775 33.527 31.823 -0.118 0.000 1.092 306 V HN 0.834 nan 8.190 nan 0.000 0.447 307 D N -0.101 120.270 120.400 -0.048 0.000 4.044 307 D HA -0.193 4.446 4.640 -0.002 0.000 0.242 307 D C -0.583 175.553 176.300 -0.274 0.000 1.076 307 D CA 0.829 54.752 54.000 -0.128 0.000 1.171 307 D CB -0.988 39.736 40.800 -0.126 0.000 0.866 307 D HN 0.693 nan 8.370 nan 0.000 0.413 308 F N 0.187 120.053 119.950 -0.141 0.000 2.668 308 F HA 0.327 4.853 4.527 -0.003 0.000 0.297 308 F C 2.218 177.925 175.800 -0.155 0.000 1.124 308 F CA 0.136 58.019 58.000 -0.195 0.000 1.353 308 F CB 0.788 39.740 39.000 -0.080 0.000 0.992 308 F HN 0.376 nan 8.300 nan 0.000 0.524 309 G N -0.754 108.012 108.800 -0.058 0.000 2.509 309 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.218 309 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.218 309 G C 1.508 176.380 174.900 -0.047 0.000 1.124 309 G CA 0.780 45.862 45.100 -0.029 0.000 0.776 309 G HN 0.313 nan 8.290 nan 0.000 0.547 310 S N -0.118 115.505 115.700 -0.128 0.000 2.559 310 S HA 0.292 4.761 4.470 -0.002 0.000 0.226 310 S C 1.038 175.556 174.600 -0.136 0.000 1.000 310 S CA -0.442 57.675 58.200 -0.138 0.000 0.948 310 S CB 0.527 63.636 63.200 -0.151 0.000 0.870 310 S HN 0.232 nan 8.310 nan 0.000 0.497 311 S N 1.761 117.382 115.700 -0.132 0.000 2.600 311 S HA 0.493 4.962 4.470 -0.002 0.000 0.265 311 S C 0.307 174.940 174.600 0.056 0.000 1.325 311 S CA -0.473 57.699 58.200 -0.047 0.000 1.002 311 S CB 0.490 63.737 63.200 0.078 0.000 0.921 311 S HN 0.682 nan 8.310 nan 0.000 0.554 312 C N 0.287 119.646 119.300 0.098 0.000 3.311 312 C HA 0.616 5.075 4.460 -0.002 0.000 0.325 312 C C -1.221 173.834 174.990 0.109 0.000 1.352 312 C CA -1.175 57.915 59.018 0.119 0.000 1.308 312 C CB 0.603 28.447 27.740 0.174 0.000 1.619 312 C HN 0.796 nan 8.230 nan 0.000 0.469 313 Q N 0.690 120.541 119.800 0.084 0.000 2.222 313 Q HA 0.548 4.887 4.340 -0.002 0.000 0.252 313 Q C -0.373 175.663 176.000 0.060 0.000 0.926 313 Q CA -0.728 55.110 55.803 0.058 0.000 0.899 313 Q CB 1.650 30.405 28.738 0.028 0.000 1.250 313 Q HN 0.692 nan 8.270 nan 0.000 0.441 314 L N 1.719 122.972 121.223 0.051 0.000 2.628 314 L HA 0.137 4.476 4.340 -0.002 0.000 0.292 314 L C 0.291 177.168 176.870 0.010 0.000 1.250 314 L CA 1.798 56.662 54.840 0.040 0.000 0.892 314 L CB -0.174 41.902 42.059 0.028 0.000 1.138 314 L HN 0.773 nan 8.230 nan 0.000 0.502 315 G N 3.894 112.684 108.800 -0.016 0.000 2.348 315 G HA2 0.253 4.212 3.960 -0.002 0.000 0.296 315 G HA3 0.253 4.212 3.960 -0.002 0.000 0.296 315 G C -1.640 173.210 174.900 -0.083 0.000 1.258 315 G CA -0.301 44.776 45.100 -0.038 0.000 0.868 315 G HN 0.828 nan 8.290 nan 0.000 0.488 316 Q N 0.542 120.292 119.800 -0.083 0.000 2.392 316 Q HA 0.220 4.559 4.340 -0.002 0.000 0.262 316 Q C 0.207 176.116 176.000 -0.152 0.000 1.003 316 Q CA -0.064 55.671 55.803 -0.112 0.000 0.888 316 Q CB 1.355 30.039 28.738 -0.089 0.000 1.260 316 Q HN 0.659 nan 8.270 nan 0.000 0.435 317 R N 2.047 122.425 120.500 -0.203 0.000 2.491 317 R HA 0.213 4.552 4.340 -0.002 0.000 0.283 317 R C 0.348 176.534 176.300 -0.190 0.000 1.072 317 R CA 0.167 56.123 56.100 -0.240 0.000 1.048 317 R CB 0.358 30.493 30.300 -0.276 0.000 0.983 317 R HN 0.865 nan 8.270 nan 0.000 0.450 318 I N 2.659 123.088 120.570 -0.236 0.000 4.033 318 I HA 0.117 4.286 4.170 -0.002 0.000 0.296 318 I C -0.343 175.486 176.117 -0.479 0.000 1.210 318 I CA -0.326 60.704 61.300 -0.450 0.000 1.341 318 I CB 0.226 37.758 38.000 -0.780 0.000 1.369 318 I HN 0.486 nan 8.210 nan 0.000 0.453 319 Y N 1.289 121.657 120.300 0.113 0.000 2.567 319 Y HA 0.647 5.195 4.550 -0.002 0.000 0.333 319 Y C -0.001 176.003 175.900 0.174 0.000 1.106 319 Y CA -0.807 57.360 58.100 0.111 0.000 1.157 319 Y CB 0.796 39.309 38.460 0.089 0.000 1.277 319 Y HN -0.052 nan 8.280 nan 0.000 0.490 323 Q N 0.894 120.667 119.800 -0.045 0.000 3.236 323 Q HA -0.052 4.287 4.340 -0.002 0.000 0.024 323 Q C -0.865 175.164 176.000 0.049 0.000 1.713 323 Q CA 0.504 56.318 55.803 0.019 0.000 0.236 323 Q CB -0.572 28.188 28.738 0.037 0.000 0.735 323 Q HN 0.839 nan 8.270 nan 0.000 0.322 324 S N 0.596 116.364 115.700 0.113 0.000 2.564 324 S HA 0.101 4.570 4.470 -0.002 0.000 0.278 324 S C 1.154 175.812 174.600 0.097 0.000 1.333 324 S CA -0.186 58.070 58.200 0.093 0.000 1.048 324 S CB 1.286 64.592 63.200 0.177 0.000 0.900 324 S HN 0.543 nan 8.310 nan 0.000 0.505 325 R N 1.347 121.843 120.500 -0.006 0.000 2.133 325 R HA -0.171 4.168 4.340 -0.002 0.000 0.245 325 R C 1.353 177.746 176.300 0.155 0.000 1.137 325 R CA 1.917 58.046 56.100 0.048 0.000 0.947 325 R CB -0.372 29.947 30.300 0.033 0.000 0.865 325 R HN 0.647 nan 8.270 nan 0.000 0.437 326 F N -0.649 119.193 119.950 -0.180 0.000 2.250 326 F HA -0.167 4.358 4.527 -0.003 0.000 0.301 326 F C 1.314 176.795 175.800 -0.532 0.000 1.077 326 F CA 0.881 58.623 58.000 -0.429 0.000 1.348 326 F CB -0.664 37.874 39.000 -0.771 0.000 1.040 326 F HN 0.144 nan 8.300 nan 0.000 0.509 327 Y N -1.072 119.444 120.300 0.361 0.000 2.584 327 Y HA 0.264 4.812 4.550 -0.003 0.000 0.254 327 Y C 1.022 177.138 175.900 0.360 0.000 1.177 327 Y CA -0.868 57.440 58.100 0.347 0.000 1.216 327 Y CB -0.332 38.260 38.460 0.219 0.000 1.172 327 Y HN -0.228 nan 8.280 nan 0.000 0.529 328 R N 2.352 123.024 120.500 0.288 0.000 2.370 328 R HA 0.183 4.522 4.340 -0.002 0.000 0.309 328 R C 0.415 176.657 176.300 -0.096 0.000 1.059 328 R CA 0.045 56.207 56.100 0.103 0.000 0.981 328 R CB 0.429 30.745 30.300 0.026 0.000 0.972 328 R HN 0.301 nan 8.270 nan 0.000 0.437 329 S N 4.440 119.929 115.700 -0.352 0.000 2.584 329 S HA 0.137 4.606 4.470 -0.002 0.000 0.270 329 S C -1.801 172.309 174.600 -0.817 0.000 1.346 329 S CA -1.213 56.328 58.200 -1.099 0.000 1.018 329 S CB 1.205 64.020 63.200 -0.641 0.000 0.899 329 S HN 0.490 nan 8.310 nan 0.000 0.542 330 P HA -0.175 nan 4.420 nan 0.000 0.215 330 P C 1.710 178.826 177.300 -0.307 0.000 1.153 330 P CA 1.419 64.196 63.100 -0.539 0.000 0.853 330 P CB -0.086 31.387 31.700 -0.379 0.000 0.788 331 E N -0.155 119.896 120.200 -0.248 0.000 2.118 331 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 331 E C 1.889 178.461 176.600 -0.047 0.000 0.992 331 E CA 1.376 57.712 56.400 -0.105 0.000 0.804 331 E CB -1.487 28.195 29.700 -0.030 0.000 0.741 331 E HN 0.115 nan 8.360 nan 0.000 0.458 332 V N 1.774 121.630 119.914 -0.096 0.000 2.379 332 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 332 V C 2.679 178.757 176.094 -0.027 0.000 1.044 332 V CA 1.260 63.530 62.300 -0.050 0.000 1.036 332 V CB -0.525 31.211 31.823 -0.145 0.000 0.664 332 V HN 0.163 nan 8.190 nan 0.000 0.453 333 L N -0.598 120.570 121.223 -0.092 0.000 2.083 333 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 333 L C 2.158 179.092 176.870 0.106 0.000 1.083 333 L CA 1.452 56.266 54.840 -0.043 0.000 0.752 333 L CB -0.360 41.551 42.059 -0.248 0.000 0.899 333 L HN 0.310 nan 8.230 nan 0.000 0.433 334 L N -0.452 120.793 121.223 0.037 0.000 2.599 334 L HA 0.096 4.435 4.340 -0.002 0.000 0.230 334 L C 1.349 178.268 176.870 0.080 0.000 1.141 334 L CA 0.458 55.361 54.840 0.106 0.000 0.877 334 L CB -0.488 41.564 42.059 -0.011 0.000 1.009 334 L HN 0.490 nan 8.230 nan 0.000 0.447 335 G N 0.265 109.110 108.800 0.076 0.000 2.176 335 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.252 335 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.252 335 G C 0.228 175.161 174.900 0.055 0.000 1.024 335 G CA 0.241 45.383 45.100 0.072 0.000 0.755 335 G HN 0.260 nan 8.290 nan 0.000 0.507 336 M N -0.410 119.222 119.600 0.052 0.000 2.527 336 M HA 0.450 4.929 4.480 -0.002 0.000 0.283 336 M C -1.976 174.356 176.300 0.054 0.000 1.188 336 M CA -1.954 53.365 55.300 0.030 0.000 0.941 336 M CB 0.309 32.909 32.600 0.000 0.000 1.498 336 M HN -0.099 nan 8.290 nan 0.000 0.510 337 P HA 0.131 nan 4.420 nan 0.000 0.272 337 P C -1.787 175.516 177.300 0.004 0.000 1.223 337 P CA 0.129 63.179 63.100 -0.083 0.000 0.784 337 P CB 0.249 31.904 31.700 -0.075 0.000 0.923 338 Y N -0.895 119.410 120.300 0.008 0.000 2.588 338 Y HA 0.748 5.296 4.550 -0.002 0.000 0.343 338 Y C -0.789 175.128 175.900 0.029 0.000 1.065 338 Y CA -1.374 56.735 58.100 0.015 0.000 1.038 338 Y CB 1.007 39.476 38.460 0.015 0.000 1.297 338 Y HN 0.445 nan 8.280 nan 0.000 0.467 339 D N 0.603 121.176 120.400 0.289 0.000 3.076 339 D HA 0.273 4.912 4.640 -0.002 0.000 0.301 339 D C 0.208 176.632 176.300 0.206 0.000 1.260 339 D CA -0.692 53.429 54.000 0.202 0.000 1.027 339 D CB 0.448 41.311 40.800 0.106 0.000 1.370 339 D HN 0.387 nan 8.370 nan 0.000 0.602 340 L N 0.141 121.452 121.223 0.147 0.000 2.261 340 L HA 0.088 4.427 4.340 -0.002 0.000 0.216 340 L C 2.362 179.317 176.870 0.141 0.000 1.114 340 L CA 1.764 56.685 54.840 0.136 0.000 0.777 340 L CB -1.049 41.073 42.059 0.105 0.000 0.910 340 L HN 0.642 nan 8.230 nan 0.000 0.440 341 A N 0.238 123.144 122.820 0.143 0.000 2.070 341 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 341 A C 2.197 179.885 177.584 0.173 0.000 1.159 341 A CA 1.573 53.701 52.037 0.153 0.000 0.656 341 A CB -0.944 18.142 19.000 0.144 0.000 0.800 341 A HN 0.600 nan 8.150 nan 0.000 0.453 342 I N -3.533 117.128 120.570 0.152 0.000 2.756 342 I HA -0.137 4.032 4.170 -0.002 0.000 0.262 342 I C 1.197 177.424 176.117 0.185 0.000 1.225 342 I CA 1.769 63.151 61.300 0.137 0.000 1.472 342 I CB -0.320 37.698 38.000 0.030 0.000 1.094 342 I HN -0.010 nan 8.210 nan 0.000 0.454 343 D N 1.044 121.541 120.400 0.162 0.000 2.194 343 D HA -0.098 4.541 4.640 -0.002 0.000 0.204 343 D C 2.012 178.405 176.300 0.154 0.000 0.964 343 D CA 1.169 55.257 54.000 0.147 0.000 0.846 343 D CB 0.036 40.913 40.800 0.128 0.000 0.962 343 D HN 0.366 nan 8.370 nan 0.000 0.490 344 M N 0.123 119.825 119.600 0.169 0.000 2.175 344 M HA -0.091 4.388 4.480 -0.002 0.000 0.264 344 M C 1.821 178.223 176.300 0.171 0.000 1.063 344 M CA 1.095 56.485 55.300 0.149 0.000 1.119 344 M CB -0.371 32.319 32.600 0.150 0.000 1.377 344 M HN 0.190 nan 8.290 nan 0.000 0.415 345 W N 0.158 121.495 121.300 0.063 0.000 2.355 345 W HA -0.170 4.488 4.660 -0.004 0.000 0.309 345 W C 1.868 178.451 176.519 0.107 0.000 1.206 345 W CA 1.841 59.228 57.345 0.070 0.000 1.284 345 W CB -0.923 28.574 29.460 0.063 0.000 1.145 345 W HN 0.225 nan 8.180 nan 0.000 0.502 346 S N 1.512 117.416 115.700 0.341 0.000 2.359 346 S HA -0.253 4.216 4.470 -0.002 0.000 0.224 346 S C 1.756 176.408 174.600 0.086 0.000 1.035 346 S CA 1.712 60.071 58.200 0.264 0.000 1.018 346 S CB -0.984 62.346 63.200 0.215 0.000 0.876 346 S HN 0.261 nan 8.310 nan 0.000 0.448 347 L N 2.091 123.340 121.223 0.044 0.000 2.013 347 L HA -0.079 4.260 4.340 -0.002 0.000 0.212 347 L C 2.307 179.159 176.870 -0.029 0.000 1.073 347 L CA 2.190 57.033 54.840 0.006 0.000 0.753 347 L CB -1.436 40.640 42.059 0.028 0.000 0.890 347 L HN 0.326 nan 8.230 nan 0.000 0.432 348 G N -1.464 107.273 108.800 -0.105 0.000 2.440 348 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 348 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 348 G C 1.606 176.378 174.900 -0.213 0.000 1.154 348 G CA 1.092 46.065 45.100 -0.213 0.000 0.767 348 G HN 0.556 nan 8.290 nan 0.000 0.552 349 C N 0.201 119.385 119.300 -0.193 0.000 2.440 349 C HA 0.102 4.561 4.460 -0.002 0.000 0.278 349 C C 2.822 177.867 174.990 0.091 0.000 1.295 349 C CA 0.316 59.283 59.018 -0.085 0.000 1.738 349 C CB -0.943 26.866 27.740 0.114 0.000 1.987 349 C HN 0.469 nan 8.230 nan 0.000 0.492 350 I N 0.556 121.200 120.570 0.122 0.000 2.252 350 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 350 I C 2.400 178.588 176.117 0.118 0.000 1.102 350 I CA 1.435 62.802 61.300 0.111 0.000 1.385 350 I CB -0.381 37.607 38.000 -0.019 0.000 1.064 350 I HN 0.314 nan 8.210 nan 0.000 0.414 351 L N -0.084 121.200 121.223 0.102 0.000 2.017 351 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 351 L C 2.610 179.632 176.870 0.255 0.000 1.073 351 L CA 1.118 56.074 54.840 0.192 0.000 0.745 351 L CB -0.709 41.464 42.059 0.189 0.000 0.894 351 L HN 0.092 nan 8.230 nan 0.000 0.432 352 V N -0.023 119.976 119.914 0.142 0.000 2.407 352 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 352 V C 2.470 178.654 176.094 0.150 0.000 1.055 352 V CA 2.056 64.444 62.300 0.147 0.000 1.049 352 V CB -0.483 31.296 31.823 -0.074 0.000 0.662 352 V HN 0.518 nan 8.190 nan 0.000 0.455 353 E N -0.591 119.681 120.200 0.120 0.000 2.150 353 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 353 E C 2.260 178.967 176.600 0.179 0.000 0.985 353 E CA 1.014 57.498 56.400 0.140 0.000 0.814 353 E CB -0.027 29.790 29.700 0.195 0.000 0.752 353 E HN 0.335 nan 8.360 nan 0.000 0.466 354 M N 0.050 119.774 119.600 0.207 0.000 2.159 354 M HA -0.119 4.360 4.480 -0.002 0.000 0.263 354 M C 2.037 178.472 176.300 0.224 0.000 1.063 354 M CA 1.578 57.014 55.300 0.225 0.000 1.110 354 M CB -1.058 31.713 32.600 0.286 0.000 1.374 354 M HN 0.251 nan 8.290 nan 0.000 0.411 355 H N -0.102 119.038 119.070 0.116 0.000 2.384 355 H HA -0.001 4.554 4.556 -0.002 0.000 0.300 355 H C 1.965 177.347 175.328 0.091 0.000 1.057 355 H CA 2.192 58.286 56.048 0.078 0.000 1.370 355 H CB 0.168 29.954 29.762 0.040 0.000 1.417 355 H HN 0.413 nan 8.280 nan 0.000 0.527 356 T N -3.874 110.695 114.554 0.026 0.000 3.035 356 T HA 0.194 4.543 4.350 -0.002 0.000 0.259 356 T C 1.874 176.573 174.700 -0.001 0.000 1.078 356 T CA 0.881 62.955 62.100 -0.044 0.000 1.132 356 T CB -0.126 68.745 68.868 0.006 0.000 0.900 356 T HN 0.533 nan 8.240 nan 0.000 0.480 357 G N 0.424 109.263 108.800 0.066 0.000 2.195 357 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.246 357 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.246 357 G C -0.168 174.834 174.900 0.170 0.000 0.984 357 G CA 0.137 45.316 45.100 0.132 0.000 0.633 357 G HN 0.703 nan 8.290 nan 0.000 0.525 358 E N 0.370 120.620 120.200 0.084 0.000 2.312 358 E HA 0.585 4.934 4.350 -0.002 0.000 0.267 358 E C -2.694 173.903 176.600 -0.005 0.000 0.894 358 E CA -2.091 54.326 56.400 0.029 0.000 0.773 358 E CB 2.351 32.031 29.700 -0.033 0.000 1.241 358 E HN 0.048 nan 8.360 nan 0.000 0.432 359 P HA -0.050 nan 4.420 nan 0.000 0.267 359 P C 0.176 177.317 177.300 -0.265 0.000 1.205 359 P CA -0.103 62.915 63.100 -0.137 0.000 0.765 359 P CB 0.536 32.034 31.700 -0.337 0.000 0.828 360 L N 4.427 125.447 121.223 -0.339 0.000 2.083 360 L HA 0.034 4.373 4.340 -0.002 0.000 0.209 360 L C 0.157 176.605 176.870 -0.702 0.000 1.083 360 L CA 1.958 56.432 54.840 -0.611 0.000 0.752 360 L CB -0.547 40.948 42.059 -0.940 0.000 0.899 360 L HN 0.200 nan 8.230 nan 0.000 0.433 361 F N -0.522 119.296 119.950 -0.221 0.000 2.676 361 F HA 0.345 4.870 4.527 -0.002 0.000 0.371 361 F C 0.472 176.005 175.800 -0.446 0.000 1.141 361 F CA -0.907 56.963 58.000 -0.216 0.000 1.133 361 F CB 0.419 39.368 39.000 -0.085 0.000 1.376 361 F HN -0.065 nan 8.300 nan 0.000 0.491 362 S N 0.472 115.920 115.700 -0.421 0.000 3.208 362 S HA 0.502 4.971 4.470 -0.002 0.000 0.195 362 S C 0.571 174.953 174.600 -0.364 0.000 1.394 362 S CA -0.603 57.012 58.200 -0.974 0.000 1.127 362 S CB -0.080 62.590 63.200 -0.882 0.000 1.282 362 S HN 0.665 nan 8.310 nan 0.000 0.513 363 G N 0.488 109.248 108.800 -0.066 0.000 2.491 363 G HA2 0.482 4.441 3.960 -0.002 0.000 0.242 363 G HA3 0.482 4.441 3.960 -0.002 0.000 0.242 363 G C 0.841 175.869 174.900 0.214 0.000 1.266 363 G CA -0.373 44.787 45.100 0.101 0.000 0.844 363 G HN 0.738 nan 8.290 nan 0.000 0.571 364 A N 1.494 124.408 122.820 0.155 0.000 2.178 364 A HA 0.299 4.618 4.320 -0.002 0.000 0.211 364 A C 1.010 178.665 177.584 0.118 0.000 1.157 364 A CA 1.005 53.129 52.037 0.145 0.000 0.780 364 A CB -0.350 18.711 19.000 0.100 0.000 0.828 364 A HN 0.945 nan 8.150 nan 0.000 0.476 365 N N -3.099 115.671 118.700 0.116 0.000 3.179 365 N HA 0.184 4.923 4.740 -0.002 0.000 0.250 365 N C -0.031 175.539 175.510 0.101 0.000 1.507 365 N CA -0.392 52.715 53.050 0.096 0.000 0.883 365 N CB 0.168 38.704 38.487 0.083 0.000 1.435 365 N HN -0.086 nan 8.380 nan 0.000 0.532 366 E N -0.475 119.789 120.200 0.107 0.000 2.077 366 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 366 E C 1.255 177.963 176.600 0.180 0.000 0.989 366 E CA 1.596 58.077 56.400 0.135 0.000 0.800 366 E CB -0.122 29.694 29.700 0.193 0.000 0.746 366 E HN 0.387 nan 8.360 nan 0.000 0.452 367 V N 1.486 121.542 119.914 0.238 0.000 2.358 367 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 367 V C 2.068 178.196 176.094 0.057 0.000 1.047 367 V CA 2.092 64.541 62.300 0.248 0.000 1.035 367 V CB -0.465 31.456 31.823 0.165 0.000 0.658 367 V HN 0.222 nan 8.190 nan 0.000 0.452 368 D N -0.570 119.887 120.400 0.095 0.000 2.144 368 D HA -0.206 4.433 4.640 -0.002 0.000 0.200 368 D C 2.146 178.455 176.300 0.015 0.000 0.978 368 D CA 1.179 55.255 54.000 0.127 0.000 0.833 368 D CB -0.022 40.885 40.800 0.179 0.000 0.961 368 D HN 0.374 nan 8.370 nan 0.000 0.470 369 Q N -0.487 119.311 119.800 -0.004 0.000 2.084 369 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 369 Q C 1.956 177.833 176.000 -0.205 0.000 0.978 369 Q CA 1.414 57.187 55.803 -0.051 0.000 0.844 369 Q CB -0.407 28.325 28.738 -0.009 0.000 0.898 369 Q HN 0.332 nan 8.270 nan 0.000 0.426 370 M N 0.056 119.456 119.600 -0.332 0.000 2.175 370 M HA -0.073 4.406 4.480 -0.002 0.000 0.264 370 M C 1.360 177.414 176.300 -0.409 0.000 1.063 370 M CA 1.573 56.571 55.300 -0.504 0.000 1.119 370 M CB -0.366 31.645 32.600 -0.982 0.000 1.377 370 M HN 0.219 nan 8.290 nan 0.000 0.415 371 N N 0.070 118.504 118.700 -0.442 0.000 2.188 371 N HA -0.143 4.596 4.740 -0.002 0.000 0.184 371 N C 1.582 176.864 175.510 -0.380 0.000 1.018 371 N CA 1.266 53.949 53.050 -0.612 0.000 0.858 371 N CB -0.142 37.498 38.487 -1.412 0.000 0.989 371 N HN 0.488 nan 8.380 nan 0.000 0.426 372 K N 0.659 120.939 120.400 -0.200 0.000 2.148 372 K HA 0.044 4.363 4.320 -0.002 0.000 0.204 372 K C 2.039 178.642 176.600 0.004 0.000 1.050 372 K CA 0.536 56.837 56.287 0.023 0.000 0.942 372 K CB 0.089 32.665 32.500 0.128 0.000 0.724 372 K HN 0.170 nan 8.250 nan 0.000 0.446 373 I N 0.370 120.755 120.570 -0.308 0.000 2.286 373 I HA -0.234 3.934 4.170 -0.002 0.000 0.245 373 I C 2.080 178.112 176.117 -0.143 0.000 1.104 373 I CA 0.885 61.818 61.300 -0.610 0.000 1.397 373 I CB -0.136 37.501 38.000 -0.604 0.000 1.072 373 I HN -0.083 nan 8.210 nan 0.000 0.417 374 V N 0.870 120.745 119.914 -0.064 0.000 2.407 374 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 374 V C 2.293 178.432 176.094 0.076 0.000 1.055 374 V CA 1.756 64.093 62.300 0.062 0.000 1.049 374 V CB -0.676 31.163 31.823 0.026 0.000 0.662 374 V HN 0.440 nan 8.190 nan 0.000 0.455 375 E N -0.290 119.943 120.200 0.057 0.000 2.171 375 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 375 E C 2.112 178.783 176.600 0.117 0.000 0.997 375 E CA 1.619 58.078 56.400 0.097 0.000 0.810 375 E CB -0.091 29.683 29.700 0.123 0.000 0.738 375 E HN 0.529 nan 8.360 nan 0.000 0.467 376 V N 0.255 120.261 119.914 0.154 0.000 2.672 376 V HA -0.066 4.053 4.120 -0.002 0.000 0.242 376 V C 1.839 177.999 176.094 0.110 0.000 1.059 376 V CA 0.903 63.296 62.300 0.156 0.000 1.081 376 V CB 0.026 32.017 31.823 0.280 0.000 0.752 376 V HN 0.194 nan 8.190 nan 0.000 0.472 377 L N -0.153 121.132 121.223 0.103 0.000 2.693 377 L HA 0.567 4.906 4.340 -0.002 0.000 0.235 377 L C 1.139 178.125 176.870 0.192 0.000 1.127 377 L CA 0.593 55.474 54.840 0.068 0.000 0.914 377 L CB -0.107 41.855 42.059 -0.160 0.000 1.193 377 L HN 0.504 nan 8.230 nan 0.000 0.502 378 G N 0.925 109.840 108.800 0.191 0.000 2.660 378 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.215 378 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.215 378 G C -0.407 174.611 174.900 0.196 0.000 1.345 378 G CA -0.873 44.333 45.100 0.176 0.000 0.877 378 G HN -0.095 nan 8.290 nan 0.000 0.549 379 I N 1.963 122.584 120.570 0.085 0.000 2.529 379 I HA 0.273 4.442 4.170 -0.002 0.000 0.284 379 I C -1.492 174.446 176.117 -0.299 0.000 1.082 379 I CA -1.657 59.603 61.300 -0.068 0.000 1.406 379 I CB 0.442 38.401 38.000 -0.069 0.000 1.405 379 I HN 0.242 nan 8.210 nan 0.000 0.548 380 P HA 0.183 nan 4.420 nan 0.000 0.269 380 P C -2.441 174.483 177.300 -0.627 0.000 1.215 380 P CA -0.870 61.563 63.100 -1.112 0.000 0.780 380 P CB -0.270 30.618 31.700 -1.353 0.000 0.898 381 P HA -0.078 nan 4.420 nan 0.000 0.267 381 P C 0.519 177.595 177.300 -0.374 0.000 1.201 381 P CA 0.385 63.321 63.100 -0.273 0.000 0.775 381 P CB 0.317 31.900 31.700 -0.195 0.000 0.854 382 A N 3.297 126.033 122.820 -0.139 0.000 1.877 382 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 382 A C 1.993 179.529 177.584 -0.080 0.000 1.186 382 A CA 1.812 53.816 52.037 -0.055 0.000 0.620 382 A CB -1.741 17.343 19.000 0.140 0.000 0.822 382 A HN 0.813 nan 8.150 nan 0.000 0.443 383 H N -0.539 118.500 119.070 -0.051 0.000 2.422 383 H HA -0.092 4.469 4.556 0.009 0.000 0.298 383 H C 1.929 177.202 175.328 -0.092 0.000 1.098 383 H CA 1.653 57.676 56.048 -0.041 0.000 1.315 383 H CB -0.687 29.060 29.762 -0.026 0.000 1.382 383 H HN 0.500 nan 8.280 nan 0.000 0.523 384 I N 0.874 121.023 120.570 -0.701 0.000 2.233 384 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 384 I C 2.715 178.572 176.117 -0.432 0.000 1.093 384 I CA 0.693 61.681 61.300 -0.519 0.000 1.380 384 I CB -0.132 37.507 38.000 -0.602 0.000 1.067 384 I HN 0.132 nan 8.210 nan 0.000 0.413 385 L N 0.317 121.169 121.223 -0.618 0.000 2.201 385 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 385 L C 1.743 178.263 176.870 -0.584 0.000 1.105 385 L CA 0.922 55.239 54.840 -0.871 0.000 0.775 385 L CB -0.635 40.409 42.059 -1.692 0.000 0.913 385 L HN 0.285 nan 8.230 nan 0.000 0.440 386 D N -0.141 120.145 120.400 -0.190 0.000 2.310 386 D HA -0.143 4.496 4.640 -0.002 0.000 0.212 386 D C 1.781 178.109 176.300 0.048 0.000 0.965 386 D CA 1.002 55.077 54.000 0.124 0.000 0.879 386 D CB 0.128 41.030 40.800 0.170 0.000 0.921 386 D HN 0.506 nan 8.370 nan 0.000 0.510 387 Q N -0.473 119.298 119.800 -0.048 0.000 2.217 387 Q HA 0.300 4.639 4.340 -0.002 0.000 0.217 387 Q C 0.232 176.202 176.000 -0.050 0.000 0.844 387 Q CA -0.199 55.588 55.803 -0.026 0.000 0.957 387 Q CB 1.263 29.988 28.738 -0.022 0.000 1.127 387 Q HN 0.014 nan 8.270 nan 0.000 0.503 388 A N 2.351 125.105 122.820 -0.109 0.000 2.444 388 A HA 0.220 4.539 4.320 -0.002 0.000 0.287 388 A C -1.796 175.772 177.584 -0.027 0.000 1.195 388 A CA -1.087 50.897 52.037 -0.089 0.000 0.858 388 A CB 0.138 19.043 19.000 -0.158 0.000 1.117 388 A HN -0.002 nan 8.150 nan 0.000 0.521 389 P HA -0.151 nan 4.420 nan 0.000 0.217 389 P C 0.627 177.937 177.300 0.017 0.000 1.148 389 P CA 1.449 64.558 63.100 0.014 0.000 0.828 389 P CB 0.182 31.890 31.700 0.013 0.000 0.783 390 K N -1.478 118.937 120.400 0.025 0.000 2.440 390 K HA 0.357 4.676 4.320 -0.002 0.000 0.206 390 K C 1.508 178.126 176.600 0.030 0.000 1.025 390 K CA -0.018 56.271 56.287 0.004 0.000 1.135 390 K CB 0.245 32.759 32.500 0.023 0.000 0.856 390 K HN -0.022 nan 8.250 nan 0.000 0.502 391 A N 1.785 124.643 122.820 0.063 0.000 1.908 391 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 391 A C 1.871 179.579 177.584 0.207 0.000 1.181 391 A CA 1.208 53.316 52.037 0.119 0.000 0.627 391 A CB -0.243 18.633 19.000 -0.207 0.000 0.818 391 A HN 0.266 nan 8.150 nan 0.000 0.445 392 R N -0.635 119.953 120.500 0.147 0.000 2.346 392 R HA 0.006 4.345 4.340 -0.002 0.000 0.199 392 R C 1.671 177.937 176.300 -0.056 0.000 1.015 392 R CA 0.892 57.079 56.100 0.145 0.000 1.058 392 R CB -0.130 30.255 30.300 0.142 0.000 0.921 392 R HN 0.599 nan 8.270 nan 0.000 0.475 393 K N -0.163 120.066 120.400 -0.285 0.000 2.352 393 K HA 0.024 4.343 4.320 -0.002 0.000 0.194 393 K C 0.393 176.511 176.600 -0.804 0.000 1.038 393 K CA 0.684 56.600 56.287 -0.617 0.000 1.023 393 K CB 0.453 32.376 32.500 -0.962 0.000 0.840 393 K HN 0.033 nan 8.250 nan 0.000 0.519 394 F N -1.147 118.682 119.950 -0.203 0.000 2.699 394 F HA 0.332 4.858 4.527 -0.003 0.000 0.295 394 F C 0.275 175.663 175.800 -0.688 0.000 1.052 394 F CA -0.617 57.055 58.000 -0.546 0.000 1.239 394 F CB 0.387 38.846 39.000 -0.901 0.000 1.018 394 F HN -0.220 nan 8.300 nan 0.000 0.627 395 F N 0.530 120.593 119.950 0.188 0.000 2.639 395 F HA 0.540 5.068 4.527 0.001 0.000 0.339 395 F C -0.327 175.644 175.800 0.284 0.000 1.071 395 F CA -1.478 56.657 58.000 0.224 0.000 0.994 395 F CB 1.107 40.252 39.000 0.242 0.000 1.341 395 F HN -0.203 nan 8.300 nan 0.000 0.498 396 E N 0.147 120.659 120.200 0.519 0.000 2.292 396 E HA 0.370 4.719 4.350 -0.002 0.000 0.272 396 E C -1.614 175.050 176.600 0.106 0.000 0.881 396 E CA -1.213 55.348 56.400 0.268 0.000 0.754 396 E CB 2.582 32.359 29.700 0.127 0.000 1.201 396 E HN 0.505 nan 8.360 nan 0.000 0.425 397 K N 4.501 124.723 120.400 -0.298 0.000 2.262 397 K HA 0.271 4.590 4.320 -0.002 0.000 0.282 397 K C -0.375 175.991 176.600 -0.391 0.000 1.066 397 K CA -0.511 55.300 56.287 -0.794 0.000 0.901 397 K CB 0.630 32.322 32.500 -1.348 0.000 1.089 397 K HN 0.539 nan 8.250 nan 0.000 0.476 398 L N 6.330 127.377 121.223 -0.293 0.000 2.464 398 L HA 0.158 4.497 4.340 -0.002 0.000 0.264 398 L C -0.952 175.810 176.870 -0.180 0.000 1.199 398 L CA -1.642 53.098 54.840 -0.168 0.000 0.818 398 L CB 0.473 42.470 42.059 -0.103 0.000 1.102 398 L HN 0.648 nan 8.230 nan 0.000 0.473 399 P HA -0.199 nan 4.420 nan 0.000 0.221 399 P C 0.313 177.553 177.300 -0.100 0.000 1.141 399 P CA 1.410 64.449 63.100 -0.102 0.000 0.794 399 P CB -0.096 31.564 31.700 -0.068 0.000 0.764 400 D N -2.690 117.649 120.400 -0.102 0.000 2.340 400 D HA 0.264 4.903 4.640 -0.002 0.000 0.217 400 D C 1.431 177.670 176.300 -0.102 0.000 1.081 400 D CA 0.369 54.318 54.000 -0.084 0.000 0.842 400 D CB -0.370 40.395 40.800 -0.058 0.000 0.934 400 D HN 0.208 nan 8.370 nan 0.000 0.511 401 G N 0.116 108.813 108.800 -0.171 0.000 2.213 401 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.236 401 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.236 401 G C 0.578 175.333 174.900 -0.241 0.000 0.991 401 G CA 0.328 45.309 45.100 -0.197 0.000 0.629 401 G HN 0.741 nan 8.290 nan 0.000 0.517 402 T N -1.840 112.598 114.554 -0.194 0.000 2.902 402 T HA 0.625 4.974 4.350 -0.002 0.000 0.280 402 T C -0.149 174.436 174.700 -0.193 0.000 0.992 402 T CA -0.399 61.645 62.100 -0.093 0.000 1.015 402 T CB 1.706 70.568 68.868 -0.010 0.000 1.044 402 T HN 0.453 nan 8.240 nan 0.000 0.520 403 W N 0.552 121.814 121.300 -0.064 0.000 2.706 403 W HA 0.682 5.340 4.660 -0.003 0.000 0.346 403 W C 0.225 176.743 176.519 -0.002 0.000 1.071 403 W CA -0.685 56.627 57.345 -0.055 0.000 1.206 403 W CB 1.424 30.775 29.460 -0.181 0.000 1.413 403 W HN 0.629 nan 8.180 nan 0.000 0.542 404 N N 0.633 119.546 118.700 0.356 0.000 2.647 404 N HA 0.444 5.183 4.740 -0.002 0.000 0.266 404 N C -1.393 174.359 175.510 0.403 0.000 1.373 404 N CA -0.892 52.334 53.050 0.295 0.000 0.807 404 N CB 1.951 40.539 38.487 0.169 0.000 1.513 404 N HN 0.238 nan 8.380 nan 0.000 0.505 405 L N 1.340 122.739 121.223 0.292 0.000 2.490 405 L HA 0.083 4.422 4.340 -0.002 0.000 0.274 405 L C 1.643 178.581 176.870 0.113 0.000 1.201 405 L CA 0.373 55.314 54.840 0.169 0.000 0.869 405 L CB 0.595 42.700 42.059 0.077 0.000 1.123 405 L HN 0.500 nan 8.230 nan 0.000 0.484 406 K N 4.905 125.329 120.400 0.041 0.000 2.504 406 K HA 0.021 4.340 4.320 -0.002 0.000 0.199 406 K C 0.258 176.878 176.600 0.032 0.000 1.028 406 K CA -0.166 56.147 56.287 0.043 0.000 1.164 406 K CB 0.014 32.522 32.500 0.013 0.000 0.877 406 K HN 0.607 nan 8.250 nan 0.000 0.508 414 E N 1.073 121.228 120.200 -0.075 0.000 2.030 414 E HA -0.023 4.325 4.350 -0.002 0.000 0.189 414 E C -0.032 176.457 176.600 -0.185 0.000 0.974 414 E CA 0.766 57.037 56.400 -0.214 0.000 0.807 414 E CB -0.139 29.286 29.700 -0.459 0.000 0.771 414 E HN 0.330 nan 8.360 nan 0.000 0.451 415 Y N 2.222 122.532 120.300 0.015 0.000 2.394 415 Y HA 0.030 4.579 4.550 -0.000 0.000 0.351 415 Y C 0.759 176.673 175.900 0.025 0.000 1.272 415 Y CA -0.090 58.022 58.100 0.019 0.000 1.508 415 Y CB 0.206 38.679 38.460 0.020 0.000 1.369 415 Y HN -0.206 nan 8.280 nan 0.000 0.639 416 K N 1.722 122.255 120.400 0.222 0.000 2.144 416 K HA 0.290 4.609 4.320 -0.002 0.000 0.270 416 K C -2.594 174.080 176.600 0.125 0.000 1.005 416 K CA -1.843 54.524 56.287 0.133 0.000 0.932 416 K CB 0.130 32.694 32.500 0.106 0.000 1.021 416 K HN 0.265 nan 8.250 nan 0.000 0.462 417 P HA -0.016 nan 4.420 nan 0.000 0.264 417 P C -2.476 174.875 177.300 0.084 0.000 1.183 417 P CA -0.734 62.416 63.100 0.085 0.000 0.763 417 P CB -0.189 31.551 31.700 0.067 0.000 0.807 418 P HA -0.102 nan 4.420 nan 0.000 0.259 418 P C 1.098 178.449 177.300 0.085 0.000 1.163 418 P CA 1.952 65.107 63.100 0.090 0.000 0.760 418 P CB -0.081 31.679 31.700 0.100 0.000 0.762 419 G N 2.611 111.466 108.800 0.092 0.000 2.189 419 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.267 419 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.267 419 G C 1.026 175.966 174.900 0.067 0.000 0.975 419 G CA 0.817 45.966 45.100 0.082 0.000 0.644 419 G HN 0.596 nan 8.290 nan 0.000 0.537 420 T N -2.418 112.176 114.554 0.067 0.000 3.055 420 T HA 0.177 4.526 4.350 -0.002 0.000 0.265 420 T C 1.339 176.073 174.700 0.055 0.000 1.111 420 T CA 1.142 63.275 62.100 0.056 0.000 1.118 420 T CB 0.155 69.056 68.868 0.055 0.000 0.909 420 T HN 0.471 nan 8.240 nan 0.000 0.501 421 R N 1.901 122.441 120.500 0.066 0.000 3.570 421 R HA 0.171 4.510 4.340 -0.002 0.000 0.233 421 R C -0.536 175.797 176.300 0.055 0.000 1.492 421 R CA -0.587 55.550 56.100 0.060 0.000 1.504 421 R CB 0.007 30.351 30.300 0.073 0.000 1.314 421 R HN 0.072 nan 8.270 nan 0.000 0.687 422 K N 2.250 122.680 120.400 0.050 0.000 2.527 422 K HA -0.106 4.213 4.320 -0.002 0.000 0.278 422 K C 1.142 177.769 176.600 0.044 0.000 0.981 422 K CA -0.056 56.262 56.287 0.053 0.000 1.009 422 K CB 0.684 33.223 32.500 0.066 0.000 0.895 422 K HN 0.333 nan 8.250 nan 0.000 0.493 423 L N 2.940 124.179 121.223 0.026 0.000 2.141 423 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 423 L C 2.265 179.143 176.870 0.013 0.000 1.094 423 L CA 1.823 56.652 54.840 -0.018 0.000 0.763 423 L CB -0.761 41.256 42.059 -0.070 0.000 0.908 423 L HN 0.790 nan 8.230 nan 0.000 0.437 424 H N -0.362 118.683 119.070 -0.043 0.000 2.353 424 H HA -0.196 4.359 4.556 -0.002 0.000 0.298 424 H C 1.996 177.298 175.328 -0.044 0.000 1.103 424 H CA 2.614 58.640 56.048 -0.036 0.000 1.293 424 H CB -0.031 29.716 29.762 -0.025 0.000 1.372 424 H HN 0.549 nan 8.280 nan 0.000 0.501 425 N N -0.767 117.967 118.700 0.057 0.000 2.250 425 N HA -0.019 4.720 4.740 -0.002 0.000 0.181 425 N C 1.822 177.302 175.510 -0.050 0.000 1.017 425 N CA 0.952 53.996 53.050 -0.009 0.000 0.866 425 N CB 0.175 38.684 38.487 0.037 0.000 0.985 425 N HN 0.283 nan 8.380 nan 0.000 0.429 426 I N 1.230 121.779 120.570 -0.034 0.000 2.208 426 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 426 I C 1.706 177.803 176.117 -0.034 0.000 1.097 426 I CA 1.206 62.481 61.300 -0.041 0.000 1.363 426 I CB -0.184 37.782 38.000 -0.056 0.000 1.051 426 I HN 0.170 nan 8.210 nan 0.000 0.413 427 L N 0.373 121.576 121.223 -0.033 0.000 2.492 427 L HA 0.124 4.463 4.340 -0.002 0.000 0.223 427 L C 1.463 178.235 176.870 -0.164 0.000 1.132 427 L CA 0.508 55.364 54.840 0.028 0.000 0.850 427 L CB -0.655 41.481 42.059 0.128 0.000 0.966 427 L HN 0.498 nan 8.230 nan 0.000 0.454 428 G N 0.213 108.873 108.800 -0.233 0.000 2.273 428 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.280 428 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.280 428 G C 0.819 175.390 174.900 -0.547 0.000 1.047 428 G CA 0.346 45.261 45.100 -0.309 0.000 0.869 428 G HN 0.118 nan 8.290 nan 0.000 0.502 429 V N -0.341 119.189 119.914 -0.639 0.000 2.277 429 V HA -0.239 3.880 4.120 -0.002 0.000 0.253 429 V C 2.185 178.034 176.094 -0.409 0.000 1.067 429 V CA 2.807 64.713 62.300 -0.657 0.000 1.047 429 V CB -0.292 31.129 31.823 -0.669 0.000 0.649 429 V HN 0.697 nan 8.190 nan 0.000 0.447 430 E N -0.738 119.280 120.200 -0.303 0.000 2.499 430 E HA 0.089 4.438 4.350 -0.002 0.000 0.199 430 E C 0.852 177.399 176.600 -0.089 0.000 1.016 430 E CA 0.593 56.926 56.400 -0.111 0.000 0.933 430 E CB 0.289 29.992 29.700 0.005 0.000 1.050 430 E HN 0.783 nan 8.360 nan 0.000 0.462 431 T N -3.024 111.444 114.554 -0.143 0.000 3.393 431 T HA 0.362 4.710 4.350 -0.002 0.000 0.298 431 T C 1.006 175.655 174.700 -0.085 0.000 1.004 431 T CA -0.103 61.942 62.100 -0.091 0.000 0.956 431 T CB 0.708 69.528 68.868 -0.081 0.000 1.182 431 T HN 0.124 nan 8.240 nan 0.000 0.497 432 G N 0.571 109.320 108.800 -0.085 0.000 2.225 432 G HA2 0.296 4.255 3.960 -0.002 0.000 0.264 432 G HA3 0.296 4.255 3.960 -0.002 0.000 0.264 432 G C 0.876 175.766 174.900 -0.017 0.000 1.060 432 G CA 0.078 45.167 45.100 -0.018 0.000 0.833 432 G HN 1.896 nan 8.290 nan 0.000 0.498 433 G N -0.951 107.747 108.800 -0.172 0.000 2.750 433 G HA2 0.065 4.024 3.960 -0.002 0.000 0.228 433 G HA3 0.065 4.024 3.960 -0.002 0.000 0.228 433 G C -1.781 173.079 174.900 -0.067 0.000 1.367 433 G CA -0.031 45.016 45.100 -0.088 0.000 0.871 433 G HN 0.963 nan 8.290 nan 0.000 0.560 434 P HA 0.343 nan 4.420 nan 0.000 0.261 434 P C 0.939 178.206 177.300 -0.055 0.000 1.203 434 P CA 2.081 65.145 63.100 -0.059 0.000 0.767 434 P CB 0.330 31.968 31.700 -0.103 0.000 0.785 435 G N 3.712 112.483 108.800 -0.048 0.000 2.168 435 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.257 435 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.257 435 G C 0.938 175.816 174.900 -0.037 0.000 0.997 435 G CA 0.463 45.539 45.100 -0.039 0.000 0.708 435 G HN 0.965 nan 8.290 nan 0.000 0.520 436 G N -0.757 108.018 108.800 -0.042 0.000 2.212 436 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.267 436 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.267 436 G C 1.120 176.004 174.900 -0.027 0.000 1.002 436 G CA 1.398 46.477 45.100 -0.035 0.000 0.729 436 G HN 0.978 nan 8.290 nan 0.000 0.517 437 R N -0.741 119.741 120.500 -0.030 0.000 2.276 437 R HA 0.086 4.425 4.340 -0.002 0.000 0.203 437 R C 1.823 178.095 176.300 -0.046 0.000 1.017 437 R CA 0.560 56.638 56.100 -0.038 0.000 1.010 437 R CB -0.009 30.263 30.300 -0.046 0.000 0.900 437 R HN 0.208 nan 8.270 nan 0.000 0.469 438 R N 0.615 121.102 120.500 -0.023 0.000 2.427 438 R HA 0.248 4.587 4.340 -0.002 0.000 0.262 438 R C 0.012 176.298 176.300 -0.023 0.000 0.943 438 R CA -0.111 55.955 56.100 -0.056 0.000 1.081 438 R CB 0.543 30.886 30.300 0.071 0.000 1.166 438 R HN 0.010 nan 8.270 nan 0.000 0.534 439 A N 0.680 123.494 122.820 -0.010 0.000 2.545 439 A HA 0.397 4.715 4.320 -0.002 0.000 0.253 439 A C 1.322 178.901 177.584 -0.008 0.000 1.074 439 A CA 1.018 53.057 52.037 0.004 0.000 0.760 439 A CB -0.261 18.735 19.000 -0.006 0.000 1.005 439 A HN 0.565 nan 8.150 nan 0.000 0.506 440 G N 1.523 110.331 108.800 0.013 0.000 2.225 440 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.254 440 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.254 440 G C 0.244 175.136 174.900 -0.014 0.000 0.988 440 G CA 0.397 45.499 45.100 0.004 0.000 0.625 440 G HN 0.852 nan 8.290 nan 0.000 0.527 441 E N 1.150 121.315 120.200 -0.059 0.000 2.437 441 E HA 0.286 4.635 4.350 -0.002 0.000 0.263 441 E C 0.685 177.270 176.600 -0.025 0.000 1.030 441 E CA 0.565 56.886 56.400 -0.131 0.000 0.934 441 E CB 0.775 30.221 29.700 -0.424 0.000 0.943 441 E HN 0.274 nan 8.360 nan 0.000 0.444 442 S N 1.232 116.929 115.700 -0.005 0.000 2.549 442 S HA 0.248 4.717 4.470 -0.002 0.000 0.283 442 S C 0.932 175.630 174.600 0.162 0.000 1.320 442 S CA 0.651 58.881 58.200 0.050 0.000 1.058 442 S CB 0.290 63.499 63.200 0.015 0.000 0.882 442 S HN 0.747 nan 8.310 nan 0.000 0.498 443 G N 4.026 112.886 108.800 0.100 0.000 2.153 443 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.252 443 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.252 443 G C -0.047 174.820 174.900 -0.054 0.000 0.994 443 G CA 0.727 45.840 45.100 0.021 0.000 0.698 443 G HN 0.883 nan 8.290 nan 0.000 0.521 444 H N 0.332 119.357 119.070 -0.075 0.000 2.505 444 H HA 0.403 4.959 4.556 -0.001 0.000 0.260 444 H C 1.248 176.636 175.328 0.100 0.000 1.168 444 H CA 0.241 56.246 56.048 -0.071 0.000 0.945 444 H CB 0.013 29.813 29.762 0.064 0.000 1.800 444 H HN 0.518 nan 8.280 nan 0.000 0.586 445 T N -3.078 111.549 114.554 0.122 0.000 2.766 445 T HA 0.070 4.419 4.350 -0.002 0.000 0.295 445 T C 1.748 176.577 174.700 0.214 0.000 1.024 445 T CA -0.465 61.722 62.100 0.144 0.000 1.018 445 T CB 0.911 69.823 68.868 0.074 0.000 1.002 445 T HN 0.022 nan 8.240 nan 0.000 0.532 446 V N 1.713 121.734 119.914 0.179 0.000 2.407 446 V HA -0.100 4.019 4.120 -0.002 0.000 0.248 446 V C 3.074 179.267 176.094 0.165 0.000 1.055 446 V CA 2.157 64.567 62.300 0.184 0.000 1.049 446 V CB -1.693 30.199 31.823 0.114 0.000 0.662 446 V HN 1.069 nan 8.190 nan 0.000 0.455 447 A N -0.067 122.820 122.820 0.111 0.000 1.883 447 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 447 A C 2.059 179.694 177.584 0.085 0.000 1.186 447 A CA 2.080 54.168 52.037 0.085 0.000 0.624 447 A CB -0.615 18.416 19.000 0.051 0.000 0.822 447 A HN 0.557 nan 8.150 nan 0.000 0.444 448 D N -1.348 119.077 120.400 0.043 0.000 2.097 448 D HA -0.167 4.472 4.640 -0.002 0.000 0.195 448 D C 1.757 178.079 176.300 0.036 0.000 0.989 448 D CA 1.527 55.511 54.000 -0.027 0.000 0.827 448 D CB -0.420 40.266 40.800 -0.190 0.000 0.966 448 D HN 0.554 nan 8.370 nan 0.000 0.456 449 Y N 1.216 121.548 120.300 0.054 0.000 2.207 449 Y HA -0.122 4.427 4.550 -0.002 0.000 0.287 449 Y C 2.522 178.484 175.900 0.103 0.000 1.156 449 Y CA 0.651 58.801 58.100 0.083 0.000 1.182 449 Y CB -0.432 38.051 38.460 0.039 0.000 0.979 449 Y HN -0.037 nan 8.280 nan 0.000 0.521 450 L N -0.365 121.001 121.223 0.239 0.000 2.056 450 L HA -0.248 4.091 4.340 -0.002 0.000 0.207 450 L C 2.202 179.158 176.870 0.143 0.000 1.078 450 L CA 1.505 56.448 54.840 0.171 0.000 0.749 450 L CB -0.466 41.678 42.059 0.143 0.000 0.901 450 L HN 0.141 nan 8.230 nan 0.000 0.433 451 K N -0.783 119.724 120.400 0.178 0.000 2.209 451 K HA -0.198 4.120 4.320 -0.002 0.000 0.204 451 K C 1.979 178.643 176.600 0.107 0.000 1.048 451 K CA 1.292 57.717 56.287 0.230 0.000 0.940 451 K CB -0.189 32.485 32.500 0.290 0.000 0.729 451 K HN 0.125 nan 8.250 nan 0.000 0.451 452 F N 2.268 122.143 119.950 -0.125 0.000 2.187 452 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 452 F C 2.158 177.711 175.800 -0.412 0.000 1.091 452 F CA 1.163 58.804 58.000 -0.599 0.000 1.308 452 F CB -0.058 38.660 39.000 -0.470 0.000 1.030 452 F HN -0.222 nan 8.300 nan 0.000 0.487 453 K N 0.105 120.348 120.400 -0.262 0.000 2.097 453 K HA -0.245 4.074 4.320 -0.002 0.000 0.206 453 K C 1.821 178.255 176.600 -0.277 0.000 1.049 453 K CA 1.939 58.051 56.287 -0.291 0.000 0.933 453 K CB -0.426 32.048 32.500 -0.044 0.000 0.717 453 K HN 0.356 nan 8.250 nan 0.000 0.442 454 D N 0.286 120.586 120.400 -0.166 0.000 2.084 454 D HA -0.191 4.448 4.640 -0.002 0.000 0.196 454 D C 1.946 178.134 176.300 -0.185 0.000 0.985 454 D CA 0.939 54.896 54.000 -0.072 0.000 0.826 454 D CB -0.050 40.825 40.800 0.124 0.000 0.978 454 D HN 0.117 nan 8.370 nan 0.000 0.456 455 L N 0.460 121.380 121.223 -0.505 0.000 2.013 455 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 455 L C 2.016 178.593 176.870 -0.489 0.000 1.073 455 L CA 1.526 55.928 54.840 -0.730 0.000 0.753 455 L CB -0.625 40.754 42.059 -1.134 0.000 0.890 455 L HN 0.210 nan 8.230 nan 0.000 0.432 456 I N -0.663 119.535 120.570 -0.620 0.000 2.179 456 I HA -0.302 3.867 4.170 -0.002 0.000 0.242 456 I C 2.575 178.492 176.117 -0.334 0.000 1.088 456 I CA 1.448 62.430 61.300 -0.529 0.000 1.357 456 I CB -1.316 36.263 38.000 -0.703 0.000 1.051 456 I HN 0.309 nan 8.210 nan 0.000 0.409 457 L N -0.025 121.038 121.223 -0.266 0.000 2.131 457 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 457 L C 2.673 179.483 176.870 -0.098 0.000 1.092 457 L CA 0.929 55.673 54.840 -0.159 0.000 0.759 457 L CB -0.539 41.457 42.059 -0.105 0.000 0.903 457 L HN 0.195 nan 8.230 nan 0.000 0.435 458 R N -0.343 120.107 120.500 -0.084 0.000 2.148 458 R HA -0.025 4.314 4.340 -0.002 0.000 0.223 458 R C 2.008 178.304 176.300 -0.007 0.000 1.088 458 R CA 1.086 57.177 56.100 -0.014 0.000 0.985 458 R CB -0.292 30.028 30.300 0.034 0.000 0.880 458 R HN 0.453 nan 8.270 nan 0.000 0.451 459 M N -0.187 119.370 119.600 -0.072 0.000 2.435 459 M HA 0.052 4.531 4.480 -0.002 0.000 0.265 459 M C 1.251 177.529 176.300 -0.037 0.000 1.104 459 M CA 0.889 56.161 55.300 -0.047 0.000 1.140 459 M CB 0.222 32.751 32.600 -0.119 0.000 1.372 459 M HN -0.066 nan 8.290 nan 0.000 0.456 460 L N 0.291 121.435 121.223 -0.131 0.000 2.783 460 L HA 0.138 4.477 4.340 -0.002 0.000 0.236 460 L C 0.223 177.146 176.870 0.087 0.000 1.225 460 L CA -0.457 54.281 54.840 -0.170 0.000 1.026 460 L CB -0.602 41.204 42.059 -0.421 0.000 1.314 460 L HN 0.083 nan 8.230 nan 0.000 0.489 461 D N -0.373 120.097 120.400 0.117 0.000 2.458 461 D HA -0.117 4.522 4.640 -0.002 0.000 0.243 461 D C 0.867 177.271 176.300 0.174 0.000 1.146 461 D CA 0.282 54.347 54.000 0.108 0.000 0.877 461 D CB 0.887 41.755 40.800 0.113 0.000 1.176 461 D HN 0.034 nan 8.370 nan 0.000 0.461 462 Y N 1.452 121.831 120.300 0.131 0.000 2.224 462 Y HA -0.137 4.410 4.550 -0.005 0.000 0.289 462 Y C 1.099 176.988 175.900 -0.019 0.000 1.146 462 Y CA 0.958 59.070 58.100 0.020 0.000 1.182 462 Y CB -0.201 38.225 38.460 -0.056 0.000 0.983 462 Y HN 0.396 nan 8.280 nan 0.000 0.524 463 D N 1.247 121.765 120.400 0.196 0.000 2.352 463 D HA 0.066 4.705 4.640 -0.002 0.000 0.245 463 D C -1.751 174.624 176.300 0.125 0.000 1.224 463 D CA -2.475 51.607 54.000 0.137 0.000 0.879 463 D CB 0.918 41.824 40.800 0.176 0.000 1.057 463 D HN 0.048 nan 8.370 nan 0.000 0.491 464 P HA -0.189 nan 4.420 nan 0.000 0.220 464 P C 1.021 178.384 177.300 0.105 0.000 1.144 464 P CA 0.816 63.979 63.100 0.105 0.000 0.800 464 P CB 0.524 32.275 31.700 0.085 0.000 0.772 465 K N 0.093 120.552 120.400 0.098 0.000 2.103 465 K HA -0.039 4.280 4.320 -0.002 0.000 0.204 465 K C 1.923 178.577 176.600 0.090 0.000 1.052 465 K CA 1.759 58.099 56.287 0.088 0.000 0.945 465 K CB -0.809 31.738 32.500 0.079 0.000 0.722 465 K HN 0.236 nan 8.250 nan 0.000 0.443 466 T N -2.712 111.900 114.554 0.097 0.000 3.054 466 T HA 0.194 4.543 4.350 -0.002 0.000 0.255 466 T C 0.593 175.352 174.700 0.098 0.000 1.035 466 T CA -0.519 61.633 62.100 0.086 0.000 0.941 466 T CB 0.014 68.928 68.868 0.077 0.000 1.026 466 T HN -0.036 nan 8.240 nan 0.000 0.533 467 R N 1.525 122.096 120.500 0.118 0.000 2.489 467 R HA 0.308 4.647 4.340 -0.002 0.000 0.287 467 R C 0.185 176.565 176.300 0.133 0.000 1.053 467 R CA -0.486 55.691 56.100 0.129 0.000 1.036 467 R CB 0.095 30.489 30.300 0.158 0.000 0.966 467 R HN 0.489 nan 8.270 nan 0.000 0.432 468 I N 4.071 124.717 120.570 0.127 0.000 2.826 468 I HA -0.156 4.013 4.170 -0.002 0.000 0.295 468 I C 0.037 176.268 176.117 0.190 0.000 1.213 468 I CA 0.821 62.217 61.300 0.161 0.000 1.436 468 I CB 0.435 38.524 38.000 0.149 0.000 1.348 468 I HN 0.673 nan 8.210 nan 0.000 0.570 469 Q N 7.782 127.735 119.800 0.256 0.000 2.221 469 Q HA 0.265 4.604 4.340 -0.002 0.000 0.242 469 Q C -1.779 174.346 176.000 0.208 0.000 0.940 469 Q CA -1.596 54.345 55.803 0.230 0.000 0.896 469 Q CB 0.834 29.725 28.738 0.254 0.000 1.226 469 Q HN 0.481 nan 8.270 nan 0.000 0.463 470 P HA -0.278 nan 4.420 nan 0.000 0.216 470 P C 0.947 178.305 177.300 0.097 0.000 1.167 470 P CA 1.497 64.673 63.100 0.126 0.000 0.914 470 P CB -0.086 31.683 31.700 0.115 0.000 0.793 471 Y N -0.959 119.299 120.300 -0.071 0.000 2.114 471 Y HA -0.291 4.257 4.550 -0.004 0.000 0.282 471 Y C 2.183 177.956 175.900 -0.211 0.000 1.165 471 Y CA 1.696 59.672 58.100 -0.208 0.000 1.148 471 Y CB -1.194 37.014 38.460 -0.420 0.000 0.972 471 Y HN -0.028 nan 8.280 nan 0.000 0.504 472 Y N -0.767 119.523 120.300 -0.016 0.000 2.337 472 Y HA 0.039 4.588 4.550 -0.002 0.000 0.293 472 Y C 2.607 178.525 175.900 0.029 0.000 1.123 472 Y CA 0.735 58.794 58.100 -0.067 0.000 1.201 472 Y CB -1.201 37.299 38.460 0.066 0.000 1.011 472 Y HN 0.196 nan 8.280 nan 0.000 0.545 473 A N 0.295 123.251 122.820 0.227 0.000 1.908 473 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 473 A C 2.161 179.968 177.584 0.371 0.000 1.181 473 A CA 1.471 53.676 52.037 0.280 0.000 0.627 473 A CB -1.125 18.016 19.000 0.234 0.000 0.818 473 A HN 0.486 nan 8.150 nan 0.000 0.445 474 L N -1.043 120.294 121.223 0.189 0.000 2.353 474 L HA -0.185 4.154 4.340 -0.002 0.000 0.220 474 L C 2.310 179.279 176.870 0.165 0.000 1.133 474 L CA 1.030 55.945 54.840 0.124 0.000 0.798 474 L CB -0.301 41.701 42.059 -0.095 0.000 0.922 474 L HN 0.530 nan 8.230 nan 0.000 0.445 475 Q N -2.047 117.814 119.800 0.101 0.000 2.319 475 Q HA 0.037 4.375 4.340 -0.002 0.000 0.202 475 Q C 0.550 176.647 176.000 0.162 0.000 0.896 475 Q CA -0.231 55.617 55.803 0.074 0.000 0.942 475 Q CB 0.345 29.067 28.738 -0.025 0.000 1.083 475 Q HN 0.377 nan 8.270 nan 0.000 0.510 476 H N 0.552 119.721 119.070 0.165 0.000 2.913 476 H HA -0.046 4.509 4.556 -0.003 0.000 0.365 476 H C 1.266 176.639 175.328 0.076 0.000 1.155 476 H CA 1.196 57.303 56.048 0.097 0.000 1.417 476 H CB 1.236 31.027 29.762 0.049 0.000 1.386 476 H HN 0.211 nan 8.280 nan 0.000 0.614 477 S N 3.960 119.680 115.700 0.033 0.000 2.382 477 S HA -0.210 4.259 4.470 -0.002 0.000 0.228 477 S C 2.189 176.900 174.600 0.186 0.000 1.027 477 S CA 1.030 59.289 58.200 0.099 0.000 0.991 477 S CB -0.674 62.533 63.200 0.011 0.000 0.823 477 S HN 0.661 nan 8.310 nan 0.000 0.469 478 F N 2.340 122.386 119.950 0.160 0.000 2.106 478 F HA -0.044 4.482 4.527 -0.002 0.000 0.299 478 F C 0.598 176.229 175.800 -0.282 0.000 1.082 478 F CA 0.691 58.568 58.000 -0.204 0.000 1.244 478 F CB -0.589 38.081 39.000 -0.550 0.000 0.997 478 F HN 0.155 nan 8.300 nan 0.000 0.486 479 F N 0.000 119.961 119.950 0.018 0.000 2.286 479 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 479 F CA 0.000 57.924 58.000 -0.126 0.000 1.383 479 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 479 F HN 0.000 nan 8.300 nan 0.000 0.574