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 2vx3_1_B DATA FIRST_RESID 135 DATA SEQUENCE VYNDGYDDDN YDYIVKNGEK WMDRYEIDSL IGKGSFGQVV KAYDRVEQEW DATA SEQUENCE VAIKIIKNKK AFLNQAQIEV RLLELMNKHD TEMKYYIVHL KRHFMFRNHL DATA SEQUENCE CLVFEMLSYN LYDLLRNTNF RGVSLNLTRK FAQQMCTALL FLATPELSII DATA SEQUENCE HCDLKPENIL LCNPKRSAIK IVDFGSSCQL GQRIYQXIQS RFYRSPEVLL DATA SEQUENCE GMPYDLAIDM WSLGCILVEM HTGEPLFSGA NEVDQMNKIV EVLGIPPAHI DATA SEQUENCE LDQAPKARKF FEKLPDGTWN LKKTXXXXXE YKPPGTRKLH NILGVETGGP DATA SEQUENCE GGRRAGESGH TVADYLKFKD LILRMLDYDP KTRIQPYYAL QHSFFK 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 135 V HA 0.000 nan 4.120 nan 0.000 0.244 135 V C 0.000 175.816 176.094 -0.464 0.000 1.182 135 V CA 0.000 62.103 62.300 -0.329 0.000 1.235 135 V CB 0.000 31.710 31.823 -0.188 0.000 1.184 136 Y N 3.282 123.574 120.300 -0.014 0.000 2.331 136 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 136 Y C 1.065 176.994 175.900 0.048 0.000 0.992 136 Y CA -0.634 57.476 58.100 0.016 0.000 1.121 136 Y CB 1.289 39.749 38.460 0.001 0.000 1.184 136 Y HN 0.799 nan 8.280 nan 0.000 0.469 137 N N 3.152 121.969 118.700 0.194 0.000 2.705 137 N HA -0.257 4.483 4.740 -0.000 0.000 0.255 137 N C -0.571 175.023 175.510 0.140 0.000 1.008 137 N CA 1.314 54.475 53.050 0.184 0.000 0.742 137 N CB -1.087 37.557 38.487 0.262 0.000 0.906 137 N HN 0.872 nan 8.380 nan 0.000 0.541 138 D N -1.662 118.759 120.400 0.034 0.000 2.811 138 D HA -0.214 4.426 4.640 -0.000 0.000 0.231 138 D C 1.121 177.286 176.300 -0.223 0.000 1.157 138 D CA 1.775 55.733 54.000 -0.070 0.000 0.716 138 D CB -1.434 39.344 40.800 -0.037 0.000 1.077 138 D HN 1.075 nan 8.370 nan 0.000 0.428 139 G N -1.262 107.458 108.800 -0.133 0.000 2.175 139 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.244 139 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.244 139 G C 0.604 175.393 174.900 -0.185 0.000 0.982 139 G CA 0.391 45.389 45.100 -0.169 0.000 0.641 139 G HN 0.414 nan 8.290 nan 0.000 0.527 140 Y N 1.168 121.494 120.300 0.043 0.000 2.490 140 Y HA 0.286 4.836 4.550 -0.000 0.000 0.285 140 Y C 1.209 177.087 175.900 -0.037 0.000 1.117 140 Y CA 0.541 58.636 58.100 -0.009 0.000 1.262 140 Y CB 0.352 38.878 38.460 0.109 0.000 1.043 140 Y HN 0.201 nan 8.280 nan 0.000 0.553 141 D N -0.255 120.281 120.400 0.227 0.000 2.269 141 D HA 0.184 4.824 4.640 -0.000 0.000 0.244 141 D C -0.434 175.913 176.300 0.079 0.000 0.992 141 D CA -0.555 53.557 54.000 0.188 0.000 0.894 141 D CB 1.267 42.237 40.800 0.283 0.000 1.248 141 D HN 0.084 nan 8.370 nan 0.000 0.468 142 D N -1.381 119.000 120.400 -0.032 0.000 2.440 142 D HA 0.061 4.701 4.640 -0.000 0.000 0.269 142 D C 0.655 176.639 176.300 -0.526 0.000 1.249 142 D CA -0.397 53.502 54.000 -0.167 0.000 1.055 142 D CB 0.418 41.141 40.800 -0.129 0.000 1.104 142 D HN 0.254 nan 8.370 nan 0.000 0.561 143 D N -2.071 117.903 120.400 -0.710 0.000 2.349 143 D HA -0.080 4.560 4.640 -0.000 0.000 0.224 143 D C 0.248 176.029 176.300 -0.866 0.000 1.029 143 D CA 0.049 53.314 54.000 -1.225 0.000 0.879 143 D CB -0.625 39.706 40.800 -0.782 0.000 0.906 143 D HN 0.300 nan 8.370 nan 0.000 0.528 144 N N -0.747 117.604 118.700 -0.581 0.000 2.282 144 N HA 0.035 4.775 4.740 -0.000 0.000 0.240 144 N C -0.750 174.631 175.510 -0.215 0.000 1.182 144 N CA -0.554 52.238 53.050 -0.430 0.000 0.874 144 N CB -0.270 38.105 38.487 -0.186 0.000 1.126 144 N HN -0.019 nan 8.380 nan 0.000 0.516 145 Y N -2.219 118.023 120.300 -0.098 0.000 4.907 145 Y HA -0.270 4.280 4.550 -0.000 0.000 0.246 145 Y C -0.440 175.530 175.900 0.117 0.000 0.968 145 Y CA 0.233 58.334 58.100 0.003 0.000 1.961 145 Y CB -2.197 36.254 38.460 -0.015 0.000 1.487 145 Y HN 0.239 nan 8.280 nan 0.000 0.575 146 D N 0.068 120.573 120.400 0.174 0.000 2.255 146 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 146 D C 0.059 176.490 176.300 0.218 0.000 1.078 146 D CA -0.525 53.593 54.000 0.197 0.000 0.896 146 D CB 0.628 41.476 40.800 0.080 0.000 1.194 146 D HN 0.138 nan 8.370 nan 0.000 0.429 147 Y N 1.697 121.954 120.300 -0.072 0.000 2.620 147 Y HA 0.057 4.607 4.550 -0.000 0.000 0.330 147 Y C 0.512 176.434 175.900 0.036 0.000 1.186 147 Y CA 0.106 58.131 58.100 -0.125 0.000 1.467 147 Y CB 0.192 38.387 38.460 -0.442 0.000 1.262 147 Y HN 0.275 nan 8.280 nan 0.000 0.550 148 I N 7.725 128.080 120.570 -0.358 0.000 2.460 148 I HA -0.008 4.162 4.170 -0.000 0.000 0.297 148 I C -0.364 175.588 176.117 -0.275 0.000 1.139 148 I CA -0.051 61.101 61.300 -0.245 0.000 1.340 148 I CB -0.296 37.595 38.000 -0.182 0.000 1.444 148 I HN 0.318 nan 8.210 nan 0.000 0.557 149 V N 7.459 127.398 119.914 0.041 0.000 2.655 149 V HA 0.054 4.174 4.120 -0.000 0.000 0.300 149 V C 0.422 176.611 176.094 0.159 0.000 1.044 149 V CA 0.030 62.468 62.300 0.230 0.000 1.095 149 V CB 0.551 32.512 31.823 0.229 0.000 0.952 149 V HN 0.606 nan 8.190 nan 0.000 0.485 150 K N 3.438 123.979 120.400 0.236 0.000 2.507 150 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 150 K C -0.747 175.950 176.600 0.161 0.000 0.943 150 K CA -0.796 55.597 56.287 0.176 0.000 0.808 150 K CB 1.267 33.884 32.500 0.195 0.000 1.142 150 K HN 0.594 nan 8.250 nan 0.000 0.426 151 N N 0.830 119.596 118.700 0.110 0.000 2.492 151 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 151 N C 1.107 176.670 175.510 0.089 0.000 1.215 151 N CA 1.300 54.402 53.050 0.087 0.000 0.923 151 N CB 1.005 39.532 38.487 0.068 0.000 1.092 151 N HN 0.886 nan 8.380 nan 0.000 0.448 152 G N 0.484 109.329 108.800 0.074 0.000 2.179 152 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 152 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 152 G C 0.182 175.135 174.900 0.087 0.000 0.977 152 G CA 0.333 45.475 45.100 0.071 0.000 0.641 152 G HN 0.656 nan 8.290 nan 0.000 0.533 153 E N 0.574 120.847 120.200 0.121 0.000 2.392 153 E HA 0.428 4.778 4.350 -0.000 0.000 0.264 153 E C 0.328 176.997 176.600 0.116 0.000 1.024 153 E CA -0.113 56.407 56.400 0.200 0.000 0.903 153 E CB 0.313 30.244 29.700 0.384 0.000 0.963 153 E HN 0.298 nan 8.360 nan 0.000 0.432 154 K N 4.204 124.715 120.400 0.183 0.000 2.235 154 K HA 0.215 4.535 4.320 -0.000 0.000 0.266 154 K C -1.501 175.292 176.600 0.322 0.000 0.980 154 K CA -0.740 55.628 56.287 0.135 0.000 0.849 154 K CB 0.640 33.191 32.500 0.085 0.000 1.098 154 K HN 0.360 nan 8.250 nan 0.000 0.445 155 W N 5.394 126.638 121.300 -0.093 0.000 2.390 155 W HA 0.288 4.948 4.660 -0.000 0.000 0.312 155 W C 0.190 176.569 176.519 -0.233 0.000 1.123 155 W CA -1.222 55.941 57.345 -0.304 0.000 1.202 155 W CB 0.395 29.451 29.460 -0.673 0.000 1.251 155 W HN 0.706 nan 8.180 nan 0.000 0.511 156 M N 1.427 121.056 119.600 0.048 0.000 2.503 156 M HA -0.295 4.185 4.480 -0.000 0.000 0.199 156 M C 0.707 176.959 176.300 -0.081 0.000 0.466 156 M CA 1.639 56.920 55.300 -0.031 0.000 0.510 156 M CB -2.355 30.153 32.600 -0.154 0.000 1.858 156 M HN 0.749 nan 8.290 nan 0.000 0.799 157 D N -0.234 120.145 120.400 -0.035 0.000 2.733 157 D HA -0.252 4.388 4.640 -0.000 0.000 0.232 157 D C 0.878 177.081 176.300 -0.162 0.000 1.161 157 D CA 2.062 56.021 54.000 -0.068 0.000 0.653 157 D CB -1.074 39.694 40.800 -0.052 0.000 1.052 157 D HN 0.868 nan 8.370 nan 0.000 0.424 158 R N -2.241 118.109 120.500 -0.250 0.000 3.718 158 R HA 0.289 4.629 4.340 -0.000 0.000 0.136 158 R C -0.256 175.724 176.300 -0.534 0.000 0.698 158 R CA -0.018 55.788 56.100 -0.490 0.000 1.110 158 R CB 0.811 30.630 30.300 -0.802 0.000 1.594 158 R HN 0.367 nan 8.270 nan 0.000 0.490 159 Y N 2.351 122.549 120.300 -0.170 0.000 2.320 159 Y HA 0.369 4.919 4.550 0.000 0.000 0.334 159 Y C -0.713 175.050 175.900 -0.228 0.000 1.055 159 Y CA -0.604 57.367 58.100 -0.215 0.000 1.143 159 Y CB 1.556 39.862 38.460 -0.256 0.000 1.193 159 Y HN 0.045 nan 8.280 nan 0.000 0.477 160 E N 4.060 124.239 120.200 -0.036 0.000 2.073 160 E HA 0.309 4.659 4.350 -0.000 0.000 0.269 160 E C -0.833 175.724 176.600 -0.070 0.000 0.917 160 E CA -0.589 55.780 56.400 -0.051 0.000 0.757 160 E CB 0.987 30.686 29.700 -0.003 0.000 1.111 160 E HN 0.401 nan 8.360 nan 0.000 0.410 161 I N 3.302 123.768 120.570 -0.174 0.000 2.471 161 I HA -0.054 4.116 4.170 -0.000 0.000 0.286 161 I C 1.213 177.331 176.117 0.001 0.000 1.079 161 I CA 0.479 61.672 61.300 -0.178 0.000 1.398 161 I CB 0.627 38.433 38.000 -0.324 0.000 1.403 161 I HN 0.713 nan 8.210 nan 0.000 0.530 162 D N 4.490 124.940 120.400 0.083 0.000 2.290 162 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 162 D C 0.152 176.494 176.300 0.070 0.000 0.967 162 D CA 0.850 54.928 54.000 0.129 0.000 0.893 162 D CB 1.025 41.972 40.800 0.244 0.000 1.037 162 D HN 0.627 nan 8.370 nan 0.000 0.477 163 S N -0.534 115.197 115.700 0.053 0.000 2.611 163 S HA 0.323 4.793 4.470 -0.000 0.000 0.270 163 S C -1.150 173.475 174.600 0.041 0.000 1.131 163 S CA -0.984 57.242 58.200 0.043 0.000 0.826 163 S CB 1.286 64.503 63.200 0.029 0.000 1.095 163 S HN 0.116 nan 8.310 nan 0.000 0.461 164 L N 2.370 123.624 121.223 0.052 0.000 2.418 164 L HA 0.509 4.849 4.340 -0.000 0.000 0.274 164 L C 0.787 177.682 176.870 0.042 0.000 1.135 164 L CA 0.063 54.938 54.840 0.057 0.000 0.870 164 L CB 0.027 42.125 42.059 0.065 0.000 1.154 164 L HN 0.812 nan 8.230 nan 0.000 0.462 165 I N 1.459 122.053 120.570 0.039 0.000 4.187 165 I HA 0.584 4.754 4.170 -0.000 0.000 0.326 165 I C 0.680 176.821 176.117 0.041 0.000 1.302 165 I CA 0.109 61.427 61.300 0.030 0.000 1.196 165 I CB 0.297 38.303 38.000 0.011 0.000 1.095 165 I HN 0.617 nan 8.210 nan 0.000 0.411 166 G N 1.370 110.200 108.800 0.050 0.000 2.759 166 G HA2 0.479 4.439 3.960 -0.000 0.000 0.297 166 G HA3 0.479 4.439 3.960 -0.000 0.000 0.297 166 G C -1.854 173.082 174.900 0.061 0.000 1.434 166 G CA -0.602 44.531 45.100 0.054 0.000 0.980 166 G HN -0.003 nan 8.290 nan 0.000 0.531 167 K N 0.047 120.482 120.400 0.058 0.000 2.316 167 K HA 0.795 5.115 4.320 -0.000 0.000 0.251 167 K C -0.159 176.476 176.600 0.058 0.000 0.934 167 K CA -0.611 55.710 56.287 0.057 0.000 0.802 167 K CB 2.580 35.108 32.500 0.046 0.000 1.171 167 K HN 0.854 nan 8.250 nan 0.000 0.426 168 G N -0.292 108.546 108.800 0.063 0.000 2.682 168 G HA2 0.128 4.088 3.960 -0.000 0.000 0.303 168 G HA3 0.128 4.088 3.960 -0.000 0.000 0.303 168 G C 0.204 175.143 174.900 0.066 0.000 1.341 168 G CA -0.505 44.641 45.100 0.075 0.000 0.784 168 G HN 0.450 nan 8.290 nan 0.000 0.497 169 S N -0.741 115.019 115.700 0.100 0.000 2.383 169 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 169 S C 1.669 176.204 174.600 -0.108 0.000 1.030 169 S CA 1.657 59.878 58.200 0.035 0.000 1.002 169 S CB -0.287 62.970 63.200 0.096 0.000 0.829 169 S HN 0.379 nan 8.310 nan 0.000 0.467 170 F N 0.829 120.749 119.950 -0.051 0.000 2.746 170 F HA 0.383 4.910 4.527 -0.000 0.000 0.297 170 F C 1.568 177.282 175.800 -0.142 0.000 1.113 170 F CA 0.433 58.381 58.000 -0.086 0.000 1.367 170 F CB 0.602 39.648 39.000 0.076 0.000 1.111 170 F HN 0.378 nan 8.300 nan 0.000 0.590 171 G N -0.382 108.460 108.800 0.069 0.000 2.366 171 G HA2 0.151 4.111 3.960 -0.000 0.000 0.190 171 G HA3 0.151 4.111 3.960 -0.000 0.000 0.190 171 G C -1.418 173.533 174.900 0.086 0.000 1.299 171 G CA -0.936 44.202 45.100 0.063 0.000 1.056 171 G HN -0.010 nan 8.290 nan 0.000 0.468 172 Q N -1.060 118.800 119.800 0.100 0.000 2.389 172 Q HA 0.651 4.991 4.340 -0.000 0.000 0.277 172 Q C -1.307 174.754 176.000 0.100 0.000 1.082 172 Q CA -0.904 54.956 55.803 0.096 0.000 0.810 172 Q CB 3.376 32.176 28.738 0.104 0.000 1.374 172 Q HN 0.476 nan 8.270 nan 0.000 0.422 173 V N 2.005 121.972 119.914 0.088 0.000 2.417 173 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 173 V C -0.267 175.866 176.094 0.065 0.000 1.024 173 V CA -0.710 61.641 62.300 0.085 0.000 0.861 173 V CB 1.502 33.374 31.823 0.080 0.000 0.985 173 V HN 0.611 nan 8.190 nan 0.000 0.436 174 V N 2.126 122.068 119.914 0.047 0.000 2.769 174 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 174 V C -0.350 175.754 176.094 0.017 0.000 1.058 174 V CA -1.123 61.189 62.300 0.020 0.000 0.952 174 V CB 1.742 33.550 31.823 -0.026 0.000 1.019 174 V HN 0.823 nan 8.190 nan 0.000 0.445 175 K N 2.456 122.878 120.400 0.036 0.000 2.248 175 K HA 0.768 5.088 4.320 -0.000 0.000 0.281 175 K C -0.324 176.371 176.600 0.159 0.000 1.054 175 K CA 0.046 56.392 56.287 0.099 0.000 0.903 175 K CB 1.009 33.543 32.500 0.056 0.000 1.077 175 K HN 1.216 nan 8.250 nan 0.000 0.474 176 A N 3.841 126.784 122.820 0.204 0.000 2.469 176 A HA 0.420 4.740 4.320 -0.000 0.000 0.299 176 A C -2.037 175.676 177.584 0.215 0.000 1.098 176 A CA -0.695 51.428 52.037 0.143 0.000 0.737 176 A CB 0.852 19.796 19.000 -0.093 0.000 1.312 176 A HN 0.748 nan 8.150 nan 0.000 0.414 177 Y N 1.032 121.221 120.300 -0.185 0.000 2.341 177 Y HA 0.508 5.058 4.550 -0.000 0.000 0.337 177 Y C -0.577 175.165 175.900 -0.264 0.000 1.014 177 Y CA -0.651 57.113 58.100 -0.559 0.000 1.111 177 Y CB 1.446 39.282 38.460 -1.038 0.000 1.194 177 Y HN 0.661 nan 8.280 nan 0.000 0.462 178 D N 4.923 124.842 120.400 -0.800 0.000 2.412 178 D HA 0.234 4.874 4.640 -0.000 0.000 0.224 178 D C 0.931 176.775 176.300 -0.759 0.000 1.093 178 D CA 0.003 53.678 54.000 -0.542 0.000 0.850 178 D CB 1.115 41.749 40.800 -0.277 0.000 1.046 178 D HN 0.853 nan 8.370 nan 0.000 0.507 179 R N 2.733 122.957 120.500 -0.460 0.000 2.148 179 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 179 R C 1.903 178.057 176.300 -0.243 0.000 1.088 179 R CA 1.436 57.385 56.100 -0.251 0.000 0.985 179 R CB -1.113 29.123 30.300 -0.107 0.000 0.880 179 R HN 0.452 nan 8.270 nan 0.000 0.451 180 V N 1.019 120.757 119.914 -0.294 0.000 2.323 180 V HA -0.141 3.979 4.120 -0.000 0.000 0.244 180 V C 1.931 177.911 176.094 -0.189 0.000 1.041 180 V CA 1.629 63.796 62.300 -0.221 0.000 1.025 180 V CB -0.086 31.595 31.823 -0.236 0.000 0.656 180 V HN 0.554 nan 8.190 nan 0.000 0.451 181 E N -0.842 119.222 120.200 -0.226 0.000 2.474 181 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 181 E C 0.312 176.792 176.600 -0.200 0.000 1.041 181 E CA -0.034 56.263 56.400 -0.173 0.000 0.874 181 E CB 0.198 29.817 29.700 -0.135 0.000 0.914 181 E HN 0.508 nan 8.360 nan 0.000 0.498 182 Q N 0.480 120.088 119.800 -0.320 0.000 2.470 182 Q HA -0.193 4.147 4.340 -0.000 0.000 0.294 182 Q C -0.351 175.452 176.000 -0.327 0.000 1.356 182 Q CA 1.166 56.785 55.803 -0.307 0.000 0.805 182 Q CB -2.115 26.584 28.738 -0.065 0.000 1.157 182 Q HN 0.649 nan 8.270 nan 0.000 0.431 183 E N -1.927 117.910 120.200 -0.606 0.000 2.413 183 E HA 0.575 4.925 4.350 -0.000 0.000 0.277 183 E C -0.995 175.340 176.600 -0.440 0.000 0.958 183 E CA -1.076 55.140 56.400 -0.307 0.000 0.779 183 E CB 0.906 30.552 29.700 -0.091 0.000 1.278 183 E HN 0.093 nan 8.360 nan 0.000 0.456 184 W N 1.559 122.880 121.300 0.035 0.000 2.261 184 W HA 0.436 5.096 4.660 0.000 0.000 0.323 184 W C 0.022 176.555 176.519 0.023 0.000 1.243 184 W CA -0.100 57.295 57.345 0.084 0.000 1.210 184 W CB 1.490 31.027 29.460 0.128 0.000 1.149 184 W HN 0.480 nan 8.180 nan 0.000 0.562 185 V N -0.133 119.951 119.914 0.282 0.000 3.181 185 V HA 0.941 5.061 4.120 -0.000 0.000 0.308 185 V C -0.831 175.356 176.094 0.155 0.000 1.214 185 V CA -1.818 60.582 62.300 0.166 0.000 1.053 185 V CB 1.351 33.221 31.823 0.078 0.000 1.069 185 V HN 0.675 nan 8.190 nan 0.000 0.441 186 A N 2.446 125.344 122.820 0.130 0.000 2.304 186 A HA 0.878 5.198 4.320 -0.000 0.000 0.314 186 A C -0.620 177.022 177.584 0.097 0.000 1.187 186 A CA -0.585 51.525 52.037 0.121 0.000 0.810 186 A CB 0.484 19.574 19.000 0.149 0.000 1.183 186 A HN 0.866 nan 8.150 nan 0.000 0.487 187 I N 2.489 123.065 120.570 0.010 0.000 2.330 187 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 187 I C 0.298 176.429 176.117 0.023 0.000 1.001 187 I CA -0.435 60.827 61.300 -0.063 0.000 1.193 187 I CB 1.682 39.577 38.000 -0.175 0.000 1.345 187 I HN 0.661 nan 8.210 nan 0.000 0.461 188 K N 7.880 128.312 120.400 0.053 0.000 2.262 188 K HA 0.472 4.792 4.320 -0.000 0.000 0.282 188 K C -0.750 175.875 176.600 0.041 0.000 1.066 188 K CA -0.434 55.918 56.287 0.109 0.000 0.901 188 K CB 0.659 33.305 32.500 0.243 0.000 1.089 188 K HN 0.563 nan 8.250 nan 0.000 0.476 189 I N 6.481 127.096 120.570 0.075 0.000 2.297 189 I HA 0.148 4.317 4.170 -0.000 0.000 0.291 189 I C 0.260 176.452 176.117 0.124 0.000 1.033 189 I CA -0.846 60.495 61.300 0.069 0.000 1.253 189 I CB 0.691 38.721 38.000 0.051 0.000 1.396 189 I HN 0.437 nan 8.210 nan 0.000 0.476 190 I N 6.016 126.675 120.570 0.147 0.000 2.754 190 I HA 0.068 4.238 4.170 -0.000 0.000 0.285 190 I C 0.944 177.212 176.117 0.252 0.000 1.166 190 I CA -0.187 61.225 61.300 0.187 0.000 1.417 190 I CB 0.075 38.177 38.000 0.170 0.000 1.382 190 I HN 0.540 nan 8.210 nan 0.000 0.588 191 K N 3.403 123.867 120.400 0.106 0.000 2.469 191 K HA -0.093 4.227 4.320 -0.000 0.000 0.274 191 K C 0.466 177.105 176.600 0.064 0.000 0.983 191 K CA 0.046 56.372 56.287 0.064 0.000 0.974 191 K CB 0.195 32.490 32.500 -0.342 0.000 0.913 191 K HN 0.383 nan 8.250 nan 0.000 0.493 192 N N 3.343 122.041 118.700 -0.003 0.000 2.968 192 N HA 0.038 4.778 4.740 -0.000 0.000 0.271 192 N C -1.416 174.043 175.510 -0.084 0.000 1.174 192 N CA 0.120 53.053 53.050 -0.195 0.000 1.096 192 N CB 0.071 38.285 38.487 -0.457 0.000 1.403 192 N HN 0.425 nan 8.380 nan 0.000 0.522 193 K N 1.857 122.214 120.400 -0.072 0.000 2.557 193 K HA 0.095 4.415 4.320 -0.000 0.000 0.257 193 K C 0.436 177.016 176.600 -0.034 0.000 0.933 193 K CA -0.627 55.575 56.287 -0.142 0.000 0.820 193 K CB 1.384 33.651 32.500 -0.387 0.000 1.330 193 K HN 0.146 nan 8.250 nan 0.000 0.432 194 K N 2.063 122.422 120.400 -0.068 0.000 2.044 194 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 194 K C 1.575 178.136 176.600 -0.064 0.000 1.049 194 K CA 2.291 58.549 56.287 -0.049 0.000 0.927 194 K CB -0.158 32.311 32.500 -0.052 0.000 0.713 194 K HN 0.650 nan 8.250 nan 0.000 0.443 195 A N 0.254 122.991 122.820 -0.139 0.000 1.917 195 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 195 A C 1.967 179.391 177.584 -0.267 0.000 1.182 195 A CA 1.653 53.546 52.037 -0.240 0.000 0.633 195 A CB -0.810 17.950 19.000 -0.401 0.000 0.819 195 A HN 0.385 nan 8.150 nan 0.000 0.448 196 F N -1.117 118.786 119.950 -0.077 0.000 2.187 196 F HA -0.016 4.511 4.527 -0.000 0.000 0.295 196 F C 2.019 177.845 175.800 0.044 0.000 1.091 196 F CA 1.052 59.035 58.000 -0.028 0.000 1.308 196 F CB -0.575 38.388 39.000 -0.062 0.000 1.030 196 F HN 0.229 nan 8.300 nan 0.000 0.487 197 L N 0.761 122.084 121.223 0.166 0.000 2.012 197 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 197 L C 1.832 178.744 176.870 0.070 0.000 1.073 197 L CA 2.011 56.910 54.840 0.097 0.000 0.748 197 L CB -1.157 40.926 42.059 0.039 0.000 0.891 197 L HN 0.145 nan 8.230 nan 0.000 0.431 198 N N -1.351 117.372 118.700 0.039 0.000 2.120 198 N HA -0.261 4.479 4.740 -0.000 0.000 0.188 198 N C 1.795 177.337 175.510 0.053 0.000 1.024 198 N CA 1.095 54.159 53.050 0.022 0.000 0.852 198 N CB -0.112 38.371 38.487 -0.007 0.000 1.003 198 N HN 0.394 nan 8.380 nan 0.000 0.424 199 Q N 1.301 121.159 119.800 0.097 0.000 2.079 199 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 199 Q C 1.864 177.975 176.000 0.185 0.000 0.974 199 Q CA 1.548 57.455 55.803 0.173 0.000 0.840 199 Q CB -0.289 28.615 28.738 0.276 0.000 0.898 199 Q HN 0.348 nan 8.270 nan 0.000 0.430 200 A N -0.007 122.933 122.820 0.201 0.000 2.015 200 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 200 A C 1.932 179.540 177.584 0.041 0.000 1.163 200 A CA 1.436 53.558 52.037 0.141 0.000 0.646 200 A CB -0.449 18.646 19.000 0.158 0.000 0.806 200 A HN 0.545 nan 8.150 nan 0.000 0.448 201 Q N -0.552 119.261 119.800 0.021 0.000 2.167 201 Q HA -0.070 4.269 4.340 -0.000 0.000 0.202 201 Q C 1.907 177.900 176.000 -0.012 0.000 0.970 201 Q CA 1.304 57.090 55.803 -0.029 0.000 0.855 201 Q CB -0.289 28.433 28.738 -0.026 0.000 0.911 201 Q HN 0.756 nan 8.270 nan 0.000 0.438 202 I N 0.766 121.350 120.570 0.022 0.000 2.226 202 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 202 I C 2.500 178.635 176.117 0.031 0.000 1.100 202 I CA 1.196 62.512 61.300 0.027 0.000 1.374 202 I CB -0.295 37.732 38.000 0.045 0.000 1.057 202 I HN 0.295 nan 8.210 nan 0.000 0.413 203 E N 1.052 121.281 120.200 0.047 0.000 2.058 203 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 203 E C 2.323 178.940 176.600 0.028 0.000 0.997 203 E CA 1.592 58.025 56.400 0.055 0.000 0.801 203 E CB 0.119 29.855 29.700 0.059 0.000 0.746 203 E HN 0.259 nan 8.360 nan 0.000 0.450 204 V N 1.204 121.110 119.914 -0.013 0.000 2.343 204 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 204 V C 2.646 178.726 176.094 -0.023 0.000 1.051 204 V CA 2.165 64.435 62.300 -0.051 0.000 1.036 204 V CB -0.638 31.071 31.823 -0.190 0.000 0.654 204 V HN 0.307 nan 8.190 nan 0.000 0.451 205 R N -0.236 120.251 120.500 -0.022 0.000 2.091 205 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 205 R C 2.258 178.555 176.300 -0.006 0.000 1.136 205 R CA 1.750 57.847 56.100 -0.005 0.000 0.959 205 R CB -0.273 30.024 30.300 -0.004 0.000 0.856 205 R HN 0.453 nan 8.270 nan 0.000 0.437 206 L N 0.400 121.614 121.223 -0.015 0.000 2.056 206 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 206 L C 2.450 179.262 176.870 -0.097 0.000 1.078 206 L CA 0.916 55.727 54.840 -0.049 0.000 0.749 206 L CB -0.363 41.678 42.059 -0.029 0.000 0.901 206 L HN 0.269 nan 8.230 nan 0.000 0.433 207 L N -0.330 120.847 121.223 -0.078 0.000 2.012 207 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 207 L C 2.546 179.428 176.870 0.019 0.000 1.073 207 L CA 1.464 56.269 54.840 -0.059 0.000 0.748 207 L CB -0.429 41.654 42.059 0.040 0.000 0.891 207 L HN 0.284 nan 8.230 nan 0.000 0.431 208 E N -0.328 119.897 120.200 0.041 0.000 2.106 208 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 208 E C 2.106 178.756 176.600 0.083 0.000 0.984 208 E CA 0.813 57.259 56.400 0.077 0.000 0.806 208 E CB -0.085 29.664 29.700 0.081 0.000 0.750 208 E HN 0.252 nan 8.360 nan 0.000 0.458 209 L N 0.506 121.760 121.223 0.051 0.000 2.083 209 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 209 L C 2.103 179.022 176.870 0.082 0.000 1.083 209 L CA 1.658 56.534 54.840 0.059 0.000 0.752 209 L CB -0.116 41.932 42.059 -0.018 0.000 0.899 209 L HN 0.141 nan 8.230 nan 0.000 0.433 210 M N -1.231 118.394 119.600 0.041 0.000 2.193 210 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 210 M C 1.907 178.347 176.300 0.234 0.000 1.071 210 M CA 1.713 57.099 55.300 0.145 0.000 1.140 210 M CB -0.429 32.222 32.600 0.084 0.000 1.369 210 M HN 0.344 nan 8.290 nan 0.000 0.423 211 N N -0.070 118.719 118.700 0.148 0.000 2.309 211 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 211 N C 1.761 177.336 175.510 0.108 0.000 1.018 211 N CA 1.388 54.517 53.050 0.132 0.000 0.876 211 N CB -0.111 38.510 38.487 0.222 0.000 0.972 211 N HN 0.220 nan 8.380 nan 0.000 0.434 212 K N 0.685 121.175 120.400 0.149 0.000 2.296 212 K HA -0.006 4.313 4.320 -0.000 0.000 0.200 212 K C 0.463 177.119 176.600 0.093 0.000 1.048 212 K CA 0.493 56.846 56.287 0.109 0.000 0.966 212 K CB -0.771 31.791 32.500 0.104 0.000 0.754 212 K HN 0.363 nan 8.250 nan 0.000 0.466 213 H N 0.154 119.269 119.070 0.075 0.000 2.683 213 H HA 0.232 4.788 4.556 0.000 0.000 0.339 213 H C 0.436 175.793 175.328 0.049 0.000 1.081 213 H CA 0.777 56.886 56.048 0.102 0.000 1.432 213 H CB 1.474 31.344 29.762 0.180 0.000 1.462 213 H HN 0.683 nan 8.280 nan 0.000 0.557 214 D N 2.542 122.966 120.400 0.040 0.000 2.427 214 D HA 0.050 4.690 4.640 -0.000 0.000 0.224 214 D C 1.206 177.483 176.300 -0.038 0.000 1.157 214 D CA -0.013 53.962 54.000 -0.041 0.000 0.828 214 D CB 0.163 40.925 40.800 -0.064 0.000 0.974 214 D HN 0.574 nan 8.370 nan 0.000 0.498 215 T N -5.689 108.854 114.554 -0.019 0.000 2.849 215 T HA 0.514 4.864 4.350 -0.000 0.000 0.276 215 T C 1.459 176.029 174.700 -0.218 0.000 0.971 215 T CA 0.691 62.759 62.100 -0.054 0.000 0.949 215 T CB 1.151 70.038 68.868 0.032 0.000 1.093 215 T HN 0.201 nan 8.240 nan 0.000 0.545 216 E N -0.428 119.682 120.200 -0.150 0.000 2.435 216 E HA 0.118 4.468 4.350 -0.000 0.000 0.195 216 E C 2.047 178.462 176.600 -0.309 0.000 1.029 216 E CA 0.722 57.035 56.400 -0.144 0.000 0.865 216 E CB -0.815 28.909 29.700 0.040 0.000 0.833 216 E HN 0.771 nan 8.360 nan 0.000 0.510 217 M N 0.673 120.082 119.600 -0.317 0.000 2.159 217 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 217 M C 2.370 178.210 176.300 -0.768 0.000 1.063 217 M CA 2.123 57.218 55.300 -0.341 0.000 1.110 217 M CB -0.416 32.115 32.600 -0.115 0.000 1.374 217 M HN 0.422 nan 8.290 nan 0.000 0.411 218 K N 0.208 119.874 120.400 -1.225 0.000 2.366 218 K HA -0.203 4.117 4.320 -0.000 0.000 0.202 218 K C 1.048 177.177 176.600 -0.785 0.000 1.045 218 K CA 1.688 57.160 56.287 -1.359 0.000 0.934 218 K CB -0.683 31.240 32.500 -0.963 0.000 0.746 218 K HN 0.289 nan 8.250 nan 0.000 0.470 219 Y N -0.161 119.844 120.300 -0.492 0.000 2.583 219 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 219 Y C 0.845 176.474 175.900 -0.451 0.000 1.157 219 Y CA 0.005 57.846 58.100 -0.431 0.000 1.315 219 Y CB -0.401 37.805 38.460 -0.424 0.000 1.021 219 Y HN 0.072 nan 8.280 nan 0.000 0.536 220 Y N -0.651 119.640 120.300 -0.016 0.000 2.529 220 Y HA 0.076 4.626 4.550 0.000 0.000 0.290 220 Y C 0.512 176.461 175.900 0.081 0.000 1.177 220 Y CA -0.540 57.584 58.100 0.040 0.000 1.305 220 Y CB -0.113 38.371 38.460 0.039 0.000 1.047 220 Y HN -0.140 nan 8.280 nan 0.000 0.522 221 I N -0.175 120.484 120.570 0.148 0.000 2.392 221 I HA 0.129 4.299 4.170 -0.000 0.000 0.295 221 I C 0.307 176.523 176.117 0.165 0.000 0.985 221 I CA -1.590 59.825 61.300 0.192 0.000 1.221 221 I CB 1.301 39.380 38.000 0.132 0.000 1.366 221 I HN -0.312 nan 8.210 nan 0.000 0.467 222 V N 6.908 126.928 119.914 0.176 0.000 2.814 222 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 222 V C 0.337 176.576 176.094 0.242 0.000 1.089 222 V CA 0.212 62.594 62.300 0.137 0.000 1.212 222 V CB 0.130 31.925 31.823 -0.046 0.000 0.912 222 V HN 0.800 nan 8.190 nan 0.000 0.497 223 H N 6.680 125.862 119.070 0.187 0.000 2.594 223 H HA 0.348 4.903 4.556 -0.000 0.000 0.304 223 H C -0.518 175.007 175.328 0.328 0.000 1.068 223 H CA -1.092 55.080 56.048 0.207 0.000 1.308 223 H CB 1.496 31.354 29.762 0.159 0.000 1.409 223 H HN 0.639 nan 8.280 nan 0.000 0.460 224 L N 6.145 127.422 121.223 0.091 0.000 2.278 224 L HA 0.159 4.499 4.340 -0.000 0.000 0.287 224 L C 0.600 177.209 176.870 -0.436 0.000 1.072 224 L CA 0.140 54.910 54.840 -0.117 0.000 0.819 224 L CB 0.717 42.761 42.059 -0.025 0.000 1.176 224 L HN 0.677 nan 8.230 nan 0.000 0.435 225 K N 4.887 125.007 120.400 -0.466 0.000 2.067 225 K HA 0.143 4.463 4.320 -0.000 0.000 0.203 225 K C 0.047 176.557 176.600 -0.151 0.000 1.048 225 K CA 0.886 56.951 56.287 -0.370 0.000 0.954 225 K CB 0.169 32.541 32.500 -0.214 0.000 0.737 225 K HN 0.725 nan 8.250 nan 0.000 0.444 226 R N 0.030 120.446 120.500 -0.139 0.000 2.752 226 R HA 0.232 4.572 4.340 -0.000 0.000 0.277 226 R C -1.668 174.576 176.300 -0.093 0.000 1.024 226 R CA -0.931 55.105 56.100 -0.106 0.000 0.866 226 R CB 0.861 31.131 30.300 -0.050 0.000 1.278 226 R HN 0.122 nan 8.270 nan 0.000 0.473 227 H N -0.677 118.373 119.070 -0.032 0.000 2.894 227 H HA 0.854 5.410 4.556 -0.000 0.000 0.368 227 H C -0.893 174.483 175.328 0.080 0.000 1.181 227 H CA -0.825 55.156 56.048 -0.111 0.000 1.146 227 H CB 1.691 31.363 29.762 -0.150 0.000 1.839 227 H HN 0.677 nan 8.280 nan 0.000 0.557 228 F N -1.134 118.887 119.950 0.118 0.000 2.741 228 F HA 0.558 5.085 4.527 0.000 0.000 0.313 228 F C -1.708 174.167 175.800 0.125 0.000 1.153 228 F CA -1.534 56.530 58.000 0.106 0.000 0.931 228 F CB 1.459 40.500 39.000 0.069 0.000 1.335 228 F HN 0.433 nan 8.300 nan 0.000 0.460 229 M N 2.658 122.454 119.600 0.326 0.000 2.238 229 M HA 0.452 4.932 4.480 -0.000 0.000 0.350 229 M C -1.673 174.847 176.300 0.366 0.000 1.138 229 M CA -0.311 55.116 55.300 0.212 0.000 1.040 229 M CB 1.209 33.887 32.600 0.131 0.000 1.639 229 M HN 0.766 nan 8.290 nan 0.000 0.451 230 F N 3.411 123.384 119.950 0.038 0.000 2.573 230 F HA 0.432 4.959 4.527 -0.000 0.000 0.316 230 F C 0.273 175.938 175.800 -0.224 0.000 1.148 230 F CA -0.440 57.500 58.000 -0.100 0.000 0.940 230 F CB 1.060 39.971 39.000 -0.147 0.000 1.214 230 F HN 0.746 nan 8.300 nan 0.000 0.448 231 R N 4.204 124.234 120.500 -0.783 0.000 3.416 231 R HA -0.318 4.022 4.340 -0.000 0.000 0.263 231 R C 0.318 176.506 176.300 -0.188 0.000 1.053 231 R CA 0.996 56.715 56.100 -0.635 0.000 0.705 231 R CB -1.868 27.812 30.300 -1.033 0.000 1.124 231 R HN 0.920 nan 8.270 nan 0.000 0.444 232 N N -0.949 117.669 118.700 -0.137 0.000 2.828 232 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 232 N C -0.954 174.449 175.510 -0.178 0.000 1.044 232 N CA 1.648 54.633 53.050 -0.108 0.000 0.851 232 N CB -0.462 37.969 38.487 -0.093 0.000 1.136 232 N HN 0.522 nan 8.380 nan 0.000 0.572 233 H N -0.172 118.856 119.070 -0.069 0.000 2.466 233 H HA 0.334 4.890 4.556 -0.000 0.000 0.338 233 H C -0.211 175.082 175.328 -0.058 0.000 1.091 233 H CA -0.894 55.129 56.048 -0.042 0.000 1.207 233 H CB 1.333 31.057 29.762 -0.063 0.000 1.466 233 H HN 0.085 nan 8.280 nan 0.000 0.493 234 L N 3.507 124.758 121.223 0.047 0.000 2.410 234 L HA 0.120 4.460 4.340 -0.000 0.000 0.273 234 L C -0.707 176.104 176.870 -0.098 0.000 1.144 234 L CA -0.148 54.676 54.840 -0.027 0.000 0.863 234 L CB -0.170 41.878 42.059 -0.018 0.000 1.140 234 L HN 0.574 nan 8.230 nan 0.000 0.463 235 C N 6.298 125.402 119.300 -0.326 0.000 2.369 235 C HA 0.533 4.993 4.460 -0.000 0.000 0.322 235 C C -0.156 174.511 174.990 -0.538 0.000 1.258 235 C CA -1.119 57.600 59.018 -0.498 0.000 1.487 235 C CB 0.736 27.888 27.740 -0.980 0.000 2.165 235 C HN 0.686 nan 8.230 nan 0.000 0.483 236 L N 3.672 124.667 121.223 -0.380 0.000 2.296 236 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 236 L C -0.454 176.059 176.870 -0.595 0.000 1.023 236 L CA -0.514 54.036 54.840 -0.484 0.000 0.812 236 L CB 1.241 42.973 42.059 -0.545 0.000 1.223 236 L HN 0.337 nan 8.230 nan 0.000 0.421 237 V N 3.828 123.421 119.914 -0.536 0.000 2.350 237 V HA 0.396 4.516 4.120 -0.000 0.000 0.276 237 V C -0.301 175.550 176.094 -0.406 0.000 1.028 237 V CA -0.202 61.881 62.300 -0.362 0.000 0.860 237 V CB 1.063 32.784 31.823 -0.170 0.000 0.990 237 V HN 0.369 nan 8.190 nan 0.000 0.453 238 F N 2.567 122.485 119.950 -0.054 0.000 2.507 238 F HA 0.467 4.994 4.527 0.000 0.000 0.327 238 F C 0.790 176.581 175.800 -0.014 0.000 1.068 238 F CA -1.295 56.679 58.000 -0.043 0.000 0.965 238 F CB 1.292 40.287 39.000 -0.008 0.000 1.192 238 F HN 0.641 nan 8.300 nan 0.000 0.476 239 E N 1.183 121.525 120.200 0.236 0.000 2.438 239 E HA 0.116 4.466 4.350 -0.000 0.000 0.261 239 E C -0.599 176.094 176.600 0.155 0.000 1.103 239 E CA -0.573 55.932 56.400 0.176 0.000 0.959 239 E CB 0.619 30.436 29.700 0.195 0.000 0.958 239 E HN 0.503 nan 8.360 nan 0.000 0.447 240 M N 2.878 122.554 119.600 0.127 0.000 2.185 240 M HA 0.309 4.789 4.480 -0.000 0.000 0.357 240 M C -1.372 174.953 176.300 0.042 0.000 1.260 240 M CA 0.002 55.357 55.300 0.091 0.000 1.124 240 M CB 0.423 33.093 32.600 0.116 0.000 1.600 240 M HN 0.565 nan 8.290 nan 0.000 0.467 241 L N 2.160 123.382 121.223 -0.002 0.000 2.350 241 L HA 0.615 4.955 4.340 -0.000 0.000 0.260 241 L C 0.004 176.812 176.870 -0.104 0.000 1.015 241 L CA -0.715 54.106 54.840 -0.032 0.000 0.821 241 L CB 2.165 44.210 42.059 -0.023 0.000 1.370 241 L HN 0.749 nan 8.230 nan 0.000 0.416 242 S N -0.405 115.213 115.700 -0.136 0.000 2.397 242 S HA 0.455 4.925 4.470 -0.000 0.000 0.261 242 S C -0.469 173.963 174.600 -0.281 0.000 1.151 242 S CA -0.258 57.758 58.200 -0.307 0.000 1.022 242 S CB 0.258 63.309 63.200 -0.249 0.000 1.187 242 S HN 0.261 nan 8.310 nan 0.000 0.473 243 Y N 2.232 122.527 120.300 -0.010 0.000 2.426 243 Y HA 0.241 4.791 4.550 0.000 0.000 0.344 243 Y C 0.880 176.767 175.900 -0.022 0.000 1.256 243 Y CA -0.331 57.761 58.100 -0.014 0.000 1.451 243 Y CB 0.094 38.543 38.460 -0.019 0.000 1.342 243 Y HN 0.675 nan 8.280 nan 0.000 0.600 244 N N -0.000 118.797 118.700 0.161 0.000 2.458 244 N HA 0.230 4.970 4.740 -0.000 0.000 0.271 244 N C 0.165 175.696 175.510 0.035 0.000 1.210 244 N CA -0.661 52.424 53.050 0.059 0.000 0.978 244 N CB 0.597 39.115 38.487 0.053 0.000 1.206 244 N HN 0.627 nan 8.380 nan 0.000 0.536 245 L N -1.172 120.021 121.223 -0.051 0.000 2.265 245 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 245 L C 1.537 178.435 176.870 0.047 0.000 1.117 245 L CA 1.148 55.937 54.840 -0.086 0.000 0.782 245 L CB -0.554 41.366 42.059 -0.232 0.000 0.914 245 L HN 0.601 nan 8.230 nan 0.000 0.441 246 Y N 1.293 121.575 120.300 -0.031 0.000 2.220 246 Y HA -0.206 4.344 4.550 -0.000 0.000 0.291 246 Y C 2.329 178.222 175.900 -0.011 0.000 1.129 246 Y CA 1.202 59.310 58.100 0.015 0.000 1.161 246 Y CB -0.186 38.305 38.460 0.052 0.000 0.997 246 Y HN 0.223 nan 8.280 nan 0.000 0.522 247 D N 0.156 120.539 120.400 -0.028 0.000 2.133 247 D HA -0.213 4.426 4.640 -0.000 0.000 0.195 247 D C 2.200 178.364 176.300 -0.226 0.000 0.997 247 D CA 1.570 55.481 54.000 -0.148 0.000 0.840 247 D CB -0.612 40.169 40.800 -0.032 0.000 0.947 247 D HN 0.386 nan 8.370 nan 0.000 0.452 248 L N 0.748 121.894 121.223 -0.128 0.000 2.046 248 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 248 L C 2.212 178.978 176.870 -0.174 0.000 1.077 248 L CA 1.312 56.082 54.840 -0.116 0.000 0.747 248 L CB -0.720 41.336 42.059 -0.005 0.000 0.896 248 L HN -0.010 nan 8.230 nan 0.000 0.432 249 L N -0.669 120.442 121.223 -0.187 0.000 2.042 249 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 249 L C 2.839 179.336 176.870 -0.621 0.000 1.076 249 L CA 1.424 56.109 54.840 -0.258 0.000 0.749 249 L CB -0.452 41.547 42.059 -0.101 0.000 0.893 249 L HN 0.272 nan 8.230 nan 0.000 0.432 250 R N -0.488 119.533 120.500 -0.798 0.000 2.096 250 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 250 R C 2.045 177.969 176.300 -0.626 0.000 1.127 250 R CA 1.199 56.686 56.100 -1.021 0.000 0.968 250 R CB -0.494 29.392 30.300 -0.689 0.000 0.861 250 R HN 0.446 nan 8.270 nan 0.000 0.440 251 N N 0.888 119.334 118.700 -0.423 0.000 2.364 251 N HA -0.114 4.625 4.740 -0.000 0.000 0.183 251 N C 1.053 176.416 175.510 -0.246 0.000 1.022 251 N CA 1.549 54.423 53.050 -0.293 0.000 0.883 251 N CB 0.158 38.493 38.487 -0.253 0.000 0.965 251 N HN 0.250 nan 8.380 nan 0.000 0.438 252 T N -1.819 112.570 114.554 -0.276 0.000 3.188 252 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 252 T C 0.259 174.834 174.700 -0.209 0.000 1.077 252 T CA -0.333 61.651 62.100 -0.194 0.000 0.967 252 T CB -0.184 68.607 68.868 -0.128 0.000 1.006 252 T HN 0.085 nan 8.240 nan 0.000 0.552 253 N N 1.335 119.845 118.700 -0.316 0.000 2.721 253 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 253 N C -0.276 175.201 175.510 -0.055 0.000 1.072 253 N CA 1.072 53.999 53.050 -0.206 0.000 0.710 253 N CB -2.348 36.120 38.487 -0.030 0.000 0.993 253 N HN 0.670 nan 8.380 nan 0.000 0.547 254 F N -2.580 117.339 119.950 -0.051 0.000 3.074 254 F HA -0.308 4.219 4.527 0.000 0.000 0.289 254 F C 1.411 177.193 175.800 -0.029 0.000 0.863 254 F CA 0.881 58.863 58.000 -0.030 0.000 1.121 254 F CB -1.777 37.214 39.000 -0.015 0.000 1.169 254 F HN 0.303 nan 8.300 nan 0.000 0.570 255 R N 0.429 120.951 120.500 0.036 0.000 2.265 255 R HA 0.443 4.783 4.340 -0.000 0.000 0.194 255 R C 1.320 177.604 176.300 -0.027 0.000 0.931 255 R CA 0.554 56.658 56.100 0.007 0.000 1.032 255 R CB 0.490 30.779 30.300 -0.019 0.000 0.980 255 R HN 0.523 nan 8.270 nan 0.000 0.497 256 G N 0.930 109.723 108.800 -0.012 0.000 2.629 256 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 256 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 256 G C -0.382 174.538 174.900 0.033 0.000 1.232 256 G CA -0.459 44.644 45.100 0.005 0.000 0.803 256 G HN 0.136 nan 8.290 nan 0.000 0.638 257 V N -1.163 118.821 119.914 0.115 0.000 3.211 257 V HA 0.952 5.072 4.120 -0.000 0.000 0.319 257 V C 1.196 177.437 176.094 0.244 0.000 1.096 257 V CA 0.356 62.739 62.300 0.137 0.000 1.029 257 V CB 1.284 33.200 31.823 0.155 0.000 1.137 257 V HN 2.482 nan 8.190 nan 0.000 0.453 258 S N 0.968 116.781 115.700 0.189 0.000 2.596 258 S HA 0.190 4.660 4.470 -0.000 0.000 0.260 258 S C 0.810 175.461 174.600 0.085 0.000 1.336 258 S CA 0.152 58.533 58.200 0.301 0.000 0.993 258 S CB 0.705 64.035 63.200 0.216 0.000 0.923 258 S HN 0.997 nan 8.310 nan 0.000 0.567 259 L N 1.441 122.548 121.223 -0.194 0.000 2.056 259 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 259 L C 2.135 178.712 176.870 -0.489 0.000 1.078 259 L CA 1.689 56.102 54.840 -0.711 0.000 0.749 259 L CB -1.363 39.991 42.059 -1.174 0.000 0.901 259 L HN 0.719 nan 8.230 nan 0.000 0.433 260 N N -0.494 117.957 118.700 -0.414 0.000 2.104 260 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 260 N C 1.783 177.120 175.510 -0.288 0.000 1.024 260 N CA 1.491 54.348 53.050 -0.322 0.000 0.853 260 N CB -0.473 37.873 38.487 -0.234 0.000 1.008 260 N HN 0.260 nan 8.380 nan 0.000 0.424 261 L N 1.413 122.475 121.223 -0.267 0.000 2.109 261 L HA -0.012 4.327 4.340 -0.000 0.000 0.207 261 L C 1.946 178.510 176.870 -0.510 0.000 1.086 261 L CA 1.615 56.205 54.840 -0.417 0.000 0.760 261 L CB -1.196 40.669 42.059 -0.324 0.000 0.910 261 L HN 0.076 nan 8.230 nan 0.000 0.437 262 T N -0.368 114.053 114.554 -0.221 0.000 2.720 262 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 262 T C 1.994 176.722 174.700 0.047 0.000 1.037 262 T CA 1.683 63.771 62.100 -0.019 0.000 1.144 262 T CB -0.254 68.555 68.868 -0.098 0.000 0.864 262 T HN 0.350 nan 8.240 nan 0.000 0.444 263 R N 1.150 121.619 120.500 -0.052 0.000 2.081 263 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 263 R C 2.277 178.601 176.300 0.041 0.000 1.131 263 R CA 1.451 57.549 56.100 -0.004 0.000 0.960 263 R CB -0.089 29.938 30.300 -0.455 0.000 0.856 263 R HN 0.310 nan 8.270 nan 0.000 0.436 264 K N -0.499 119.817 120.400 -0.141 0.000 2.097 264 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 264 K C 1.895 178.478 176.600 -0.028 0.000 1.049 264 K CA 1.504 57.703 56.287 -0.146 0.000 0.933 264 K CB -0.144 32.184 32.500 -0.286 0.000 0.717 264 K HN 0.120 nan 8.250 nan 0.000 0.442 265 F N 0.751 120.718 119.950 0.028 0.000 2.163 265 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 265 F C 2.474 178.290 175.800 0.028 0.000 1.094 265 F CA 0.663 58.672 58.000 0.014 0.000 1.290 265 F CB -1.099 37.922 39.000 0.034 0.000 1.017 265 F HN -0.009 nan 8.300 nan 0.000 0.483 266 A N -0.469 122.549 122.820 0.329 0.000 1.908 266 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 266 A C 2.237 179.950 177.584 0.214 0.000 1.181 266 A CA 1.939 54.185 52.037 0.349 0.000 0.627 266 A CB -0.960 18.400 19.000 0.600 0.000 0.818 266 A HN 0.465 nan 8.150 nan 0.000 0.445 267 Q N -0.839 119.010 119.800 0.081 0.000 2.123 267 Q HA -0.190 4.150 4.340 -0.000 0.000 0.199 267 Q C 2.213 178.032 176.000 -0.300 0.000 0.966 267 Q CA 1.442 57.035 55.803 -0.350 0.000 0.845 267 Q CB -0.110 28.367 28.738 -0.435 0.000 0.907 267 Q HN 0.811 nan 8.270 nan 0.000 0.439 268 Q N -0.578 119.058 119.800 -0.274 0.000 2.046 268 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 268 Q C 2.135 177.826 176.000 -0.515 0.000 0.975 268 Q CA 1.276 56.698 55.803 -0.634 0.000 0.836 268 Q CB -0.020 28.371 28.738 -0.579 0.000 0.896 268 Q HN 0.400 nan 8.270 nan 0.000 0.428 269 M N 0.098 119.572 119.600 -0.210 0.000 2.117 269 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 269 M C 2.335 178.605 176.300 -0.049 0.000 1.065 269 M CA 1.106 56.346 55.300 -0.100 0.000 1.114 269 M CB -1.210 31.378 32.600 -0.021 0.000 1.361 269 M HN 0.357 nan 8.290 nan 0.000 0.408 270 C N 0.159 119.435 119.300 -0.040 0.000 2.422 270 C HA -0.127 4.332 4.460 -0.000 0.000 0.279 270 C C 2.842 177.830 174.990 -0.002 0.000 1.305 270 C CA 1.353 60.372 59.018 0.001 0.000 1.757 270 C CB -1.125 26.613 27.740 -0.003 0.000 1.962 270 C HN 0.575 nan 8.230 nan 0.000 0.499 271 T N 0.910 115.424 114.554 -0.066 0.000 2.812 271 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 271 T C 2.140 176.933 174.700 0.155 0.000 1.042 271 T CA 1.460 63.577 62.100 0.029 0.000 1.140 271 T CB -0.358 68.531 68.868 0.034 0.000 0.870 271 T HN 0.622 nan 8.240 nan 0.000 0.445 272 A N 1.348 124.239 122.820 0.118 0.000 1.933 272 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 272 A C 2.268 180.011 177.584 0.265 0.000 1.175 272 A CA 1.118 53.309 52.037 0.257 0.000 0.628 272 A CB -0.803 18.323 19.000 0.208 0.000 0.814 272 A HN 0.471 nan 8.150 nan 0.000 0.444 273 L N -1.099 120.224 121.223 0.167 0.000 2.156 273 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 273 L C 2.493 179.458 176.870 0.159 0.000 1.095 273 L CA 0.693 55.627 54.840 0.157 0.000 0.770 273 L CB -0.477 41.651 42.059 0.115 0.000 0.914 273 L HN 0.430 nan 8.230 nan 0.000 0.439 274 L N -0.308 121.013 121.223 0.164 0.000 2.046 274 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 274 L C 2.359 179.344 176.870 0.191 0.000 1.077 274 L CA 1.745 56.682 54.840 0.163 0.000 0.747 274 L CB -0.719 41.435 42.059 0.157 0.000 0.896 274 L HN 0.117 nan 8.230 nan 0.000 0.432 275 F N -0.112 119.888 119.950 0.082 0.000 2.095 275 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 275 F C 2.114 177.942 175.800 0.046 0.000 1.104 275 F CA 1.849 59.886 58.000 0.062 0.000 1.232 275 F CB -0.496 38.549 39.000 0.075 0.000 0.987 275 F HN 0.051 nan 8.300 nan 0.000 0.475 276 L N -0.033 121.194 121.223 0.005 0.000 2.127 276 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 276 L C 2.609 179.426 176.870 -0.089 0.000 1.089 276 L CA 1.117 55.903 54.840 -0.090 0.000 0.757 276 L CB -1.281 40.850 42.059 0.121 0.000 0.899 276 L HN 0.282 nan 8.230 nan 0.000 0.434 277 A N -0.298 122.512 122.820 -0.018 0.000 2.167 277 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 277 A C 1.359 178.914 177.584 -0.050 0.000 1.151 277 A CA 0.756 52.789 52.037 -0.005 0.000 0.735 277 A CB -0.831 18.197 19.000 0.047 0.000 0.802 277 A HN 0.478 nan 8.150 nan 0.000 0.467 278 T N -1.832 112.655 114.554 -0.111 0.000 2.905 278 T HA 0.177 4.527 4.350 -0.000 0.000 0.299 278 T C -1.379 173.253 174.700 -0.114 0.000 1.024 278 T CA -0.616 61.419 62.100 -0.108 0.000 1.151 278 T CB 0.672 69.448 68.868 -0.154 0.000 0.987 278 T HN 0.072 nan 8.240 nan 0.000 0.535 279 P HA -0.099 nan 4.420 nan 0.000 0.216 279 P C 1.241 178.499 177.300 -0.070 0.000 1.153 279 P CA 1.163 64.232 63.100 -0.052 0.000 0.858 279 P CB 0.035 31.719 31.700 -0.026 0.000 0.789 280 E N -1.242 118.911 120.200 -0.079 0.000 2.265 280 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 280 E C 1.822 178.309 176.600 -0.188 0.000 0.996 280 E CA 0.860 57.208 56.400 -0.088 0.000 0.832 280 E CB -0.526 29.174 29.700 0.000 0.000 0.756 280 E HN 0.277 nan 8.360 nan 0.000 0.491 281 L N -1.029 120.036 121.223 -0.264 0.000 2.276 281 L HA 0.118 4.458 4.340 -0.000 0.000 0.194 281 L C 0.607 177.385 176.870 -0.153 0.000 1.099 281 L CA 0.180 54.849 54.840 -0.284 0.000 0.800 281 L CB -0.229 41.552 42.059 -0.463 0.000 0.994 281 L HN -0.133 nan 8.230 nan 0.000 0.475 282 S N 1.278 116.904 115.700 -0.124 0.000 3.477 282 S HA -0.162 4.308 4.470 -0.000 0.000 0.371 282 S C -0.047 174.546 174.600 -0.012 0.000 0.965 282 S CA 0.268 58.438 58.200 -0.049 0.000 1.239 282 S CB -1.840 61.341 63.200 -0.031 0.000 0.918 282 S HN 0.260 nan 8.310 nan 0.000 0.498 283 I N 1.462 122.029 120.570 -0.006 0.000 2.342 283 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 283 I C 0.530 176.731 176.117 0.139 0.000 1.010 283 I CA -0.437 60.904 61.300 0.067 0.000 1.308 283 I CB 0.955 38.998 38.000 0.071 0.000 1.400 283 I HN 0.275 nan 8.210 nan 0.000 0.488 284 I N 5.820 126.486 120.570 0.160 0.000 2.304 284 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 284 I C 1.410 177.649 176.117 0.203 0.000 1.018 284 I CA -0.414 60.998 61.300 0.188 0.000 1.260 284 I CB 1.038 39.163 38.000 0.208 0.000 1.390 284 I HN 0.690 nan 8.210 nan 0.000 0.475 285 H N 5.935 125.060 119.070 0.092 0.000 2.321 285 H HA -0.176 4.379 4.556 -0.000 0.000 0.300 285 H C 1.386 176.680 175.328 -0.057 0.000 1.087 285 H CA 2.295 58.319 56.048 -0.041 0.000 1.319 285 H CB 0.445 30.095 29.762 -0.186 0.000 1.379 285 H HN 0.878 nan 8.280 nan 0.000 0.501 286 C N -0.399 119.004 119.300 0.172 0.000 5.189 286 C HA -0.195 4.265 4.460 -0.000 0.000 0.253 286 C C 0.375 175.430 174.990 0.109 0.000 1.601 286 C CA 1.139 60.210 59.018 0.088 0.000 1.533 286 C CB -1.860 25.905 27.740 0.042 0.000 2.164 286 C HN 0.733 nan 8.230 nan 0.000 0.604 287 D N -0.093 120.484 120.400 0.295 0.000 3.100 287 D HA 0.386 5.026 4.640 -0.000 0.000 0.350 287 D C -0.075 176.263 176.300 0.063 0.000 1.310 287 D CA -0.181 53.915 54.000 0.160 0.000 0.741 287 D CB 0.036 40.879 40.800 0.072 0.000 1.248 287 D HN 0.457 nan 8.370 nan 0.000 0.527 288 L N 1.826 122.978 121.223 -0.118 0.000 2.416 288 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 288 L C 0.589 177.238 176.870 -0.368 0.000 1.161 288 L CA 0.468 55.094 54.840 -0.357 0.000 0.845 288 L CB 0.457 42.320 42.059 -0.328 0.000 1.119 288 L HN 0.187 nan 8.230 nan 0.000 0.464 289 K N 2.058 122.180 120.400 -0.464 0.000 2.711 289 K HA 0.358 4.678 4.320 -0.000 0.000 0.294 289 K C -2.862 173.478 176.600 -0.432 0.000 1.037 289 K CA -1.369 54.468 56.287 -0.749 0.000 0.858 289 K CB 1.115 33.185 32.500 -0.717 0.000 1.521 289 K HN -0.075 nan 8.250 nan 0.000 0.386 290 P HA -0.105 nan 4.420 nan 0.000 0.218 290 P C 0.433 177.679 177.300 -0.090 0.000 1.149 290 P CA 1.296 64.309 63.100 -0.146 0.000 0.817 290 P CB 0.150 31.868 31.700 0.030 0.000 0.785 291 E N -0.733 119.413 120.200 -0.091 0.000 2.209 291 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 291 E C 1.247 177.809 176.600 -0.063 0.000 0.993 291 E CA 0.957 57.336 56.400 -0.036 0.000 0.819 291 E CB -0.707 28.962 29.700 -0.051 0.000 0.745 291 E HN 0.242 nan 8.360 nan 0.000 0.477 292 N N -0.139 118.489 118.700 -0.119 0.000 2.270 292 N HA 0.118 4.858 4.740 -0.000 0.000 0.198 292 N C -0.492 174.940 175.510 -0.130 0.000 1.117 292 N CA 0.239 53.219 53.050 -0.117 0.000 0.845 292 N CB 0.616 39.024 38.487 -0.132 0.000 0.980 292 N HN 0.163 nan 8.380 nan 0.000 0.486 293 I N 1.447 121.936 120.570 -0.135 0.000 2.355 293 I HA 0.265 4.434 4.170 -0.000 0.000 0.288 293 I C -0.831 175.223 176.117 -0.106 0.000 0.999 293 I CA -0.701 60.518 61.300 -0.134 0.000 1.163 293 I CB 1.269 39.150 38.000 -0.198 0.000 1.316 293 I HN -0.328 nan 8.210 nan 0.000 0.454 294 L N 6.738 127.924 121.223 -0.062 0.000 2.334 294 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 294 L C -0.193 176.672 176.870 -0.009 0.000 1.013 294 L CA -0.412 54.407 54.840 -0.034 0.000 0.816 294 L CB 1.695 43.737 42.059 -0.029 0.000 1.278 294 L HN 0.402 nan 8.230 nan 0.000 0.431 295 L N 1.458 122.689 121.223 0.014 0.000 2.380 295 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 295 L C 0.889 177.783 176.870 0.039 0.000 1.138 295 L CA -0.366 54.509 54.840 0.058 0.000 0.832 295 L CB 0.895 43.013 42.059 0.099 0.000 1.124 295 L HN 0.815 nan 8.230 nan 0.000 0.454 296 C N 1.163 120.498 119.300 0.059 0.000 2.435 296 C HA -0.041 4.419 4.460 -0.000 0.000 0.279 296 C C 1.123 176.127 174.990 0.023 0.000 1.321 296 C CA 0.328 59.370 59.018 0.040 0.000 1.752 296 C CB -1.012 26.758 27.740 0.050 0.000 1.959 296 C HN 0.827 nan 8.230 nan 0.000 0.500 297 N N -0.413 118.310 118.700 0.038 0.000 2.369 297 N HA 0.154 4.894 4.740 -0.000 0.000 0.287 297 N C -2.329 173.216 175.510 0.057 0.000 1.067 297 N CA -0.930 52.137 53.050 0.029 0.000 0.888 297 N CB 2.337 40.842 38.487 0.030 0.000 1.616 297 N HN -0.129 nan 8.380 nan 0.000 0.482 298 P HA -0.127 nan 4.420 nan 0.000 0.218 298 P C 0.781 178.147 177.300 0.111 0.000 1.148 298 P CA 1.610 64.791 63.100 0.135 0.000 0.822 298 P CB 0.195 31.992 31.700 0.161 0.000 0.784 299 K N -0.276 120.167 120.400 0.072 0.000 2.437 299 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 299 K C 1.020 177.649 176.600 0.047 0.000 1.024 299 K CA 0.091 56.409 56.287 0.052 0.000 1.148 299 K CB -0.438 32.082 32.500 0.034 0.000 0.860 299 K HN 0.166 nan 8.250 nan 0.000 0.515 300 R N -1.543 118.997 120.500 0.067 0.000 2.739 300 R HA 0.282 4.622 4.340 -0.000 0.000 0.271 300 R C 0.575 176.936 176.300 0.102 0.000 1.010 300 R CA 0.338 56.475 56.100 0.061 0.000 0.897 300 R CB 1.906 32.238 30.300 0.052 0.000 1.236 300 R HN 0.158 nan 8.270 nan 0.000 0.466 301 S N 0.249 116.002 115.700 0.090 0.000 2.540 301 S HA 0.292 4.762 4.470 -0.000 0.000 0.218 301 S C 0.450 175.191 174.600 0.234 0.000 0.977 301 S CA -0.061 58.229 58.200 0.151 0.000 0.918 301 S CB 0.611 63.785 63.200 -0.043 0.000 0.806 301 S HN 0.620 nan 8.310 nan 0.000 0.496 302 A N 2.554 125.476 122.820 0.169 0.000 2.488 302 A HA 0.576 4.896 4.320 -0.000 0.000 0.249 302 A C 0.332 178.040 177.584 0.206 0.000 1.083 302 A CA -0.556 51.597 52.037 0.193 0.000 0.768 302 A CB -0.417 18.666 19.000 0.138 0.000 1.017 302 A HN 0.832 nan 8.150 nan 0.000 0.496 303 I N -0.926 119.785 120.570 0.235 0.000 2.957 303 I HA 0.764 4.934 4.170 -0.000 0.000 0.310 303 I C -0.451 175.787 176.117 0.202 0.000 1.063 303 I CA -1.086 60.311 61.300 0.162 0.000 1.033 303 I CB 2.204 40.249 38.000 0.074 0.000 1.230 303 I HN 0.416 nan 8.210 nan 0.000 0.447 304 K N 3.682 124.157 120.400 0.125 0.000 2.464 304 K HA 0.581 4.901 4.320 -0.000 0.000 0.253 304 K C -1.290 175.366 176.600 0.093 0.000 0.933 304 K CA -0.718 55.657 56.287 0.147 0.000 0.801 304 K CB 3.024 35.596 32.500 0.120 0.000 1.271 304 K HN 0.585 nan 8.250 nan 0.000 0.430 305 I N 3.080 123.736 120.570 0.143 0.000 2.428 305 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 305 I C 0.596 176.822 176.117 0.182 0.000 1.019 305 I CA -0.620 60.747 61.300 0.112 0.000 1.351 305 I CB 1.058 39.152 38.000 0.156 0.000 1.412 305 I HN 0.330 nan 8.210 nan 0.000 0.513 306 V N 1.436 121.388 119.914 0.063 0.000 3.182 306 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 306 V C -0.355 175.738 176.094 -0.001 0.000 1.221 306 V CA -0.754 61.563 62.300 0.028 0.000 1.060 306 V CB 1.583 33.326 31.823 -0.133 0.000 1.164 306 V HN 0.850 nan 8.190 nan 0.000 0.466 307 D N -0.665 119.699 120.400 -0.060 0.000 2.990 307 D HA -0.217 4.423 4.640 -0.000 0.000 0.245 307 D C -0.470 175.607 176.300 -0.372 0.000 1.120 307 D CA 0.778 54.684 54.000 -0.157 0.000 0.838 307 D CB -1.499 39.215 40.800 -0.143 0.000 1.000 307 D HN 0.640 nan 8.370 nan 0.000 0.420 308 F N -0.126 119.685 119.950 -0.233 0.000 2.696 308 F HA 0.338 4.865 4.527 0.000 0.000 0.296 308 F C 2.298 177.938 175.800 -0.266 0.000 1.181 308 F CA 0.235 58.054 58.000 -0.302 0.000 1.411 308 F CB 0.326 39.247 39.000 -0.131 0.000 1.014 308 F HN 0.356 nan 8.300 nan 0.000 0.512 309 G N -0.505 108.114 108.800 -0.302 0.000 2.448 309 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 309 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 309 G C 1.374 176.164 174.900 -0.183 0.000 1.127 309 G CA 0.969 45.766 45.100 -0.505 0.000 0.766 309 G HN 0.381 nan 8.290 nan 0.000 0.552 310 S N 0.038 115.672 115.700 -0.110 0.000 2.578 310 S HA 0.312 4.782 4.470 -0.000 0.000 0.231 310 S C 0.655 175.309 174.600 0.090 0.000 0.994 310 S CA -0.459 57.796 58.200 0.091 0.000 0.956 310 S CB 0.856 64.100 63.200 0.074 0.000 0.870 310 S HN 0.169 nan 8.310 nan 0.000 0.494 311 S N 2.527 118.238 115.700 0.018 0.000 2.592 311 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 311 S C 0.459 175.135 174.600 0.127 0.000 1.326 311 S CA -0.644 57.596 58.200 0.067 0.000 1.024 311 S CB 0.452 63.731 63.200 0.132 0.000 0.921 311 S HN 0.720 nan 8.310 nan 0.000 0.527 312 C N 1.523 120.904 119.300 0.135 0.000 3.154 312 C HA 0.700 5.160 4.460 -0.000 0.000 0.312 312 C C -0.776 174.268 174.990 0.090 0.000 1.349 312 C CA -1.075 58.006 59.018 0.105 0.000 1.518 312 C CB 0.459 28.266 27.740 0.112 0.000 1.934 312 C HN 0.811 nan 8.230 nan 0.000 0.462 313 Q N 0.359 120.188 119.800 0.049 0.000 2.205 313 Q HA 0.557 4.897 4.340 -0.000 0.000 0.249 313 Q C -0.647 175.365 176.000 0.019 0.000 0.948 313 Q CA -0.743 55.076 55.803 0.027 0.000 0.895 313 Q CB 1.391 30.128 28.738 -0.002 0.000 1.249 313 Q HN 0.660 nan 8.270 nan 0.000 0.458 314 L N 1.068 122.298 121.223 0.012 0.000 2.490 314 L HA 0.118 4.458 4.340 -0.000 0.000 0.274 314 L C 1.114 177.967 176.870 -0.028 0.000 1.201 314 L CA 2.176 57.013 54.840 -0.005 0.000 0.869 314 L CB -0.088 41.971 42.059 0.000 0.000 1.123 314 L HN 0.904 nan 8.230 nan 0.000 0.484 315 G N 3.029 111.796 108.800 -0.054 0.000 2.220 315 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.269 315 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.269 315 G C 0.670 175.537 174.900 -0.055 0.000 0.977 315 G CA 0.638 45.703 45.100 -0.059 0.000 0.634 315 G HN 0.633 nan 8.290 nan 0.000 0.539 316 Q N 0.065 119.838 119.800 -0.045 0.000 2.302 316 Q HA 0.264 4.604 4.340 -0.000 0.000 0.332 316 Q C 0.606 176.577 176.000 -0.049 0.000 0.913 316 Q CA -0.388 55.387 55.803 -0.045 0.000 1.098 316 Q CB 0.464 29.184 28.738 -0.030 0.000 1.236 316 Q HN 0.486 nan 8.270 nan 0.000 0.436 317 R N 0.959 121.416 120.500 -0.072 0.000 2.438 317 R HA 0.215 4.555 4.340 -0.000 0.000 0.287 317 R C 1.130 177.374 176.300 -0.095 0.000 1.077 317 R CA 0.283 56.342 56.100 -0.069 0.000 1.034 317 R CB 0.544 30.724 30.300 -0.201 0.000 0.993 317 R HN 0.360 nan 8.270 nan 0.000 0.459 318 I N -2.140 118.359 120.570 -0.120 0.000 4.655 318 I HA 0.279 4.449 4.170 -0.000 0.000 0.333 318 I C -0.620 175.302 176.117 -0.325 0.000 1.312 318 I CA -0.412 60.717 61.300 -0.285 0.000 1.270 318 I CB 0.507 38.240 38.000 -0.445 0.000 1.318 318 I HN 0.283 nan 8.210 nan 0.000 0.456 319 Y N 1.563 121.932 120.300 0.116 0.000 2.562 319 Y HA 0.726 5.276 4.550 -0.000 0.000 0.343 319 Y C 0.203 176.213 175.900 0.183 0.000 1.025 319 Y CA -0.986 57.181 58.100 0.113 0.000 1.082 319 Y CB 1.182 39.695 38.460 0.089 0.000 1.264 319 Y HN -0.003 nan 8.280 nan 0.000 0.478 323 Q N 0.697 120.474 119.800 -0.040 0.000 3.236 323 Q HA -0.049 4.291 4.340 -0.000 0.000 0.025 323 Q C -0.792 175.231 176.000 0.039 0.000 1.711 323 Q CA 0.521 56.333 55.803 0.015 0.000 0.240 323 Q CB -0.618 28.131 28.738 0.019 0.000 0.585 323 Q HN 0.818 nan 8.270 nan 0.000 0.322 324 S N 0.925 116.678 115.700 0.088 0.000 2.568 324 S HA 0.025 4.495 4.470 -0.000 0.000 0.282 324 S C 1.240 175.898 174.600 0.096 0.000 1.338 324 S CA -0.058 58.191 58.200 0.083 0.000 1.045 324 S CB 1.094 64.381 63.200 0.145 0.000 0.873 324 S HN 0.550 nan 8.310 nan 0.000 0.516 325 R N 1.114 121.600 120.500 -0.024 0.000 2.083 325 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 325 R C 1.295 177.661 176.300 0.111 0.000 1.137 325 R CA 1.615 57.723 56.100 0.013 0.000 0.951 325 R CB -0.294 29.997 30.300 -0.017 0.000 0.851 325 R HN 0.639 nan 8.270 nan 0.000 0.434 326 F N -0.472 119.382 119.950 -0.161 0.000 2.269 326 F HA -0.140 4.387 4.527 0.000 0.000 0.301 326 F C 1.142 176.684 175.800 -0.431 0.000 1.082 326 F CA 0.786 58.542 58.000 -0.407 0.000 1.360 326 F CB -0.575 37.944 39.000 -0.801 0.000 1.041 326 F HN 0.098 nan 8.300 nan 0.000 0.512 327 Y N -1.036 119.462 120.300 0.331 0.000 2.584 327 Y HA 0.274 4.825 4.550 0.000 0.000 0.254 327 Y C 1.016 177.106 175.900 0.317 0.000 1.177 327 Y CA -0.837 57.452 58.100 0.316 0.000 1.216 327 Y CB -0.258 38.312 38.460 0.182 0.000 1.172 327 Y HN -0.223 nan 8.280 nan 0.000 0.529 328 R N 2.026 122.686 120.500 0.266 0.000 2.340 328 R HA 0.293 4.633 4.340 -0.000 0.000 0.300 328 R C 0.312 176.499 176.300 -0.189 0.000 1.069 328 R CA -0.070 56.067 56.100 0.062 0.000 0.984 328 R CB 0.601 30.897 30.300 -0.008 0.000 1.003 328 R HN 0.274 nan 8.270 nan 0.000 0.459 329 S N 4.272 119.727 115.700 -0.408 0.000 2.603 329 S HA 0.200 4.670 4.470 -0.000 0.000 0.268 329 S C -1.857 172.277 174.600 -0.777 0.000 1.317 329 S CA -1.256 56.351 58.200 -0.987 0.000 1.012 329 S CB 1.349 64.238 63.200 -0.519 0.000 0.926 329 S HN 0.506 nan 8.310 nan 0.000 0.539 330 P HA -0.171 nan 4.420 nan 0.000 0.216 330 P C 1.626 178.739 177.300 -0.312 0.000 1.150 330 P CA 1.370 64.146 63.100 -0.541 0.000 0.837 330 P CB -0.098 31.362 31.700 -0.401 0.000 0.786 331 E N -0.220 119.829 120.200 -0.252 0.000 2.153 331 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 331 E C 1.857 178.421 176.600 -0.061 0.000 0.988 331 E CA 1.252 57.586 56.400 -0.110 0.000 0.811 331 E CB -1.372 28.308 29.700 -0.033 0.000 0.746 331 E HN 0.114 nan 8.360 nan 0.000 0.466 332 V N 1.715 121.558 119.914 -0.118 0.000 2.407 332 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 332 V C 2.667 178.730 176.094 -0.051 0.000 1.041 332 V CA 1.151 63.402 62.300 -0.083 0.000 1.040 332 V CB -0.552 31.166 31.823 -0.174 0.000 0.671 332 V HN 0.129 nan 8.190 nan 0.000 0.455 333 L N -0.450 120.707 121.223 -0.111 0.000 2.081 333 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 333 L C 2.156 179.084 176.870 0.098 0.000 1.080 333 L CA 1.608 56.417 54.840 -0.053 0.000 0.754 333 L CB -0.456 41.448 42.059 -0.259 0.000 0.893 333 L HN 0.299 nan 8.230 nan 0.000 0.433 334 L N -0.525 120.714 121.223 0.026 0.000 2.599 334 L HA 0.117 4.457 4.340 -0.000 0.000 0.230 334 L C 1.388 178.305 176.870 0.078 0.000 1.141 334 L CA 0.443 55.344 54.840 0.102 0.000 0.877 334 L CB -0.489 41.566 42.059 -0.007 0.000 1.009 334 L HN 0.483 nan 8.230 nan 0.000 0.447 335 G N 0.268 109.110 108.800 0.070 0.000 2.160 335 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 335 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 335 G C 0.187 175.127 174.900 0.066 0.000 1.008 335 G CA 0.137 45.279 45.100 0.069 0.000 0.724 335 G HN 0.273 nan 8.290 nan 0.000 0.514 336 M N 0.125 119.764 119.600 0.065 0.000 2.444 336 M HA 0.439 4.919 4.480 -0.000 0.000 0.319 336 M C -1.920 174.439 176.300 0.097 0.000 1.183 336 M CA -2.027 53.305 55.300 0.053 0.000 1.032 336 M CB 0.764 33.376 32.600 0.019 0.000 1.569 336 M HN -0.089 nan 8.290 nan 0.000 0.468 337 P HA 0.085 nan 4.420 nan 0.000 0.269 337 P C -1.767 175.565 177.300 0.055 0.000 1.215 337 P CA 0.163 63.248 63.100 -0.025 0.000 0.780 337 P CB 0.156 31.819 31.700 -0.062 0.000 0.898 338 Y N -0.725 119.584 120.300 0.014 0.000 2.609 338 Y HA 0.805 5.355 4.550 -0.000 0.000 0.342 338 Y C -0.529 175.390 175.900 0.031 0.000 1.058 338 Y CA -1.214 56.898 58.100 0.019 0.000 1.055 338 Y CB 1.244 39.716 38.460 0.020 0.000 1.292 338 Y HN 0.418 nan 8.280 nan 0.000 0.476 339 D N 0.351 120.905 120.400 0.257 0.000 3.076 339 D HA 0.200 4.840 4.640 -0.000 0.000 0.301 339 D C 0.057 176.479 176.300 0.203 0.000 1.260 339 D CA -0.660 53.443 54.000 0.171 0.000 1.027 339 D CB 0.305 41.157 40.800 0.087 0.000 1.370 339 D HN 0.451 nan 8.370 nan 0.000 0.602 340 L N 0.281 121.593 121.223 0.148 0.000 2.456 340 L HA 0.194 4.534 4.340 -0.000 0.000 0.224 340 L C 2.345 179.305 176.870 0.150 0.000 1.148 340 L CA 1.553 56.481 54.840 0.146 0.000 0.825 340 L CB -1.004 41.125 42.059 0.116 0.000 0.937 340 L HN 0.630 nan 8.230 nan 0.000 0.450 341 A N 0.138 123.049 122.820 0.150 0.000 2.121 341 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 341 A C 2.204 179.895 177.584 0.178 0.000 1.154 341 A CA 1.293 53.424 52.037 0.158 0.000 0.679 341 A CB -0.865 18.224 19.000 0.149 0.000 0.795 341 A HN 0.580 nan 8.150 nan 0.000 0.458 342 I N -3.051 117.616 120.570 0.163 0.000 2.394 342 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 342 I C 1.228 177.457 176.117 0.187 0.000 1.136 342 I CA 1.910 63.299 61.300 0.148 0.000 1.425 342 I CB -0.430 37.598 38.000 0.047 0.000 1.079 342 I HN -0.016 nan 8.210 nan 0.000 0.425 343 D N 1.035 121.529 120.400 0.157 0.000 2.183 343 D HA -0.136 4.503 4.640 -0.000 0.000 0.203 343 D C 2.015 178.395 176.300 0.133 0.000 0.969 343 D CA 1.303 55.381 54.000 0.129 0.000 0.842 343 D CB -0.080 40.785 40.800 0.108 0.000 0.957 343 D HN 0.391 nan 8.370 nan 0.000 0.484 344 M N -0.190 119.504 119.600 0.156 0.000 2.200 344 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 344 M C 1.832 178.220 176.300 0.147 0.000 1.066 344 M CA 1.049 56.429 55.300 0.134 0.000 1.127 344 M CB -0.334 32.348 32.600 0.137 0.000 1.379 344 M HN 0.178 nan 8.290 nan 0.000 0.420 345 W N 0.431 121.761 121.300 0.049 0.000 2.333 345 W HA -0.214 4.446 4.660 -0.000 0.000 0.316 345 W C 1.902 178.470 176.519 0.081 0.000 1.215 345 W CA 2.107 59.483 57.345 0.052 0.000 1.278 345 W CB -1.025 28.463 29.460 0.046 0.000 1.154 345 W HN 0.246 nan 8.180 nan 0.000 0.486 346 S N 1.335 117.240 115.700 0.341 0.000 2.387 346 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 346 S C 1.686 176.339 174.600 0.088 0.000 1.035 346 S CA 1.662 60.019 58.200 0.261 0.000 1.014 346 S CB -0.846 62.471 63.200 0.194 0.000 0.836 346 S HN 0.278 nan 8.310 nan 0.000 0.466 347 L N 2.105 123.346 121.223 0.030 0.000 2.093 347 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 347 L C 2.264 179.111 176.870 -0.038 0.000 1.085 347 L CA 1.840 56.678 54.840 -0.003 0.000 0.755 347 L CB -1.417 40.651 42.059 0.014 0.000 0.904 347 L HN 0.281 nan 8.230 nan 0.000 0.435 348 G N -0.971 107.755 108.800 -0.123 0.000 2.446 348 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 348 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 348 G C 1.578 176.345 174.900 -0.222 0.000 1.168 348 G CA 1.162 46.121 45.100 -0.235 0.000 0.771 348 G HN 0.543 nan 8.290 nan 0.000 0.551 349 C N 0.277 119.463 119.300 -0.190 0.000 2.429 349 C HA 0.079 4.539 4.460 -0.000 0.000 0.277 349 C C 2.836 177.869 174.990 0.070 0.000 1.262 349 C CA 0.426 59.391 59.018 -0.088 0.000 1.733 349 C CB -1.043 26.756 27.740 0.097 0.000 2.010 349 C HN 0.467 nan 8.230 nan 0.000 0.483 350 I N 0.807 121.452 120.570 0.124 0.000 2.179 350 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 350 I C 2.391 178.579 176.117 0.118 0.000 1.088 350 I CA 1.566 62.939 61.300 0.121 0.000 1.357 350 I CB -0.410 37.590 38.000 0.000 0.000 1.051 350 I HN 0.311 nan 8.210 nan 0.000 0.409 351 L N -0.217 121.069 121.223 0.105 0.000 2.083 351 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 351 L C 2.542 179.586 176.870 0.290 0.000 1.083 351 L CA 0.823 55.790 54.840 0.212 0.000 0.752 351 L CB -0.583 41.618 42.059 0.236 0.000 0.899 351 L HN 0.094 nan 8.230 nan 0.000 0.433 352 V N -0.028 119.969 119.914 0.140 0.000 2.358 352 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 352 V C 2.491 178.679 176.094 0.156 0.000 1.047 352 V CA 2.010 64.396 62.300 0.143 0.000 1.035 352 V CB -0.426 31.349 31.823 -0.080 0.000 0.658 352 V HN 0.515 nan 8.190 nan 0.000 0.452 353 E N -0.364 119.905 120.200 0.115 0.000 2.077 353 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 353 E C 2.275 178.987 176.600 0.186 0.000 0.989 353 E CA 1.381 57.866 56.400 0.142 0.000 0.800 353 E CB -0.069 29.744 29.700 0.189 0.000 0.746 353 E HN 0.337 nan 8.360 nan 0.000 0.452 354 M N 0.037 119.762 119.600 0.210 0.000 2.159 354 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 354 M C 2.099 178.546 176.300 0.245 0.000 1.063 354 M CA 1.608 57.043 55.300 0.225 0.000 1.110 354 M CB -1.100 31.658 32.600 0.263 0.000 1.374 354 M HN 0.269 nan 8.290 nan 0.000 0.411 355 H N -0.065 119.095 119.070 0.149 0.000 2.431 355 H HA 0.011 4.567 4.556 -0.000 0.000 0.295 355 H C 1.947 177.349 175.328 0.123 0.000 1.038 355 H CA 2.083 58.204 56.048 0.122 0.000 1.360 355 H CB 0.200 30.021 29.762 0.099 0.000 1.433 355 H HN 0.411 nan 8.280 nan 0.000 0.536 356 T N -3.984 110.594 114.554 0.041 0.000 3.035 356 T HA 0.207 4.557 4.350 -0.000 0.000 0.259 356 T C 1.900 176.602 174.700 0.002 0.000 1.078 356 T CA 0.910 62.984 62.100 -0.043 0.000 1.132 356 T CB -0.107 68.763 68.868 0.004 0.000 0.900 356 T HN 0.511 nan 8.240 nan 0.000 0.480 357 G N 0.196 109.041 108.800 0.076 0.000 2.213 357 G HA2 0.082 4.042 3.960 -0.000 0.000 0.236 357 G HA3 0.082 4.042 3.960 -0.000 0.000 0.236 357 G C 0.033 175.065 174.900 0.219 0.000 0.991 357 G CA 0.580 45.770 45.100 0.151 0.000 0.629 357 G HN 1.172 nan 8.290 nan 0.000 0.517 358 E N 0.814 121.085 120.200 0.119 0.000 2.266 358 E HA 0.772 5.122 4.350 -0.000 0.000 0.268 358 E C -3.119 173.489 176.600 0.013 0.000 0.879 358 E CA -1.564 54.873 56.400 0.062 0.000 0.762 358 E CB 1.688 31.378 29.700 -0.017 0.000 1.199 358 E HN 0.185 nan 8.360 nan 0.000 0.422 359 P HA 0.088 nan 4.420 nan 0.000 0.267 359 P C 0.782 177.922 177.300 -0.268 0.000 1.205 359 P CA -0.445 62.571 63.100 -0.140 0.000 0.765 359 P CB 0.918 32.416 31.700 -0.336 0.000 0.828 360 L N 3.902 124.925 121.223 -0.333 0.000 2.012 360 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 360 L C 0.408 176.904 176.870 -0.624 0.000 1.073 360 L CA 2.051 56.540 54.840 -0.584 0.000 0.748 360 L CB -0.679 40.829 42.059 -0.919 0.000 0.891 360 L HN 0.205 nan 8.230 nan 0.000 0.431 361 F N -0.476 119.340 119.950 -0.223 0.000 2.552 361 F HA 0.346 4.873 4.527 -0.000 0.000 0.369 361 F C 0.364 175.914 175.800 -0.416 0.000 1.112 361 F CA -1.039 56.838 58.000 -0.206 0.000 1.129 361 F CB 0.407 39.368 39.000 -0.065 0.000 1.360 361 F HN -0.047 nan 8.300 nan 0.000 0.473 362 S N 0.629 116.078 115.700 -0.417 0.000 3.315 362 S HA 0.572 5.042 4.470 -0.000 0.000 0.195 362 S C 0.412 174.851 174.600 -0.267 0.000 1.394 362 S CA -0.643 56.933 58.200 -1.041 0.000 0.983 362 S CB 0.139 62.732 63.200 -1.012 0.000 1.370 362 S HN 0.645 nan 8.310 nan 0.000 0.491 363 G N 0.570 109.411 108.800 0.069 0.000 2.467 363 G HA2 0.534 4.494 3.960 -0.000 0.000 0.257 363 G HA3 0.534 4.494 3.960 -0.000 0.000 0.257 363 G C 0.774 175.846 174.900 0.286 0.000 1.227 363 G CA -0.453 44.751 45.100 0.173 0.000 0.835 363 G HN 0.771 nan 8.290 nan 0.000 0.556 364 A N 1.816 124.750 122.820 0.190 0.000 2.147 364 A HA 0.276 4.596 4.320 -0.000 0.000 0.211 364 A C 1.109 178.759 177.584 0.111 0.000 1.160 364 A CA 1.032 53.165 52.037 0.160 0.000 0.781 364 A CB -0.242 18.829 19.000 0.119 0.000 0.842 364 A HN 0.829 nan 8.150 nan 0.000 0.475 365 N N -2.217 116.546 118.700 0.106 0.000 3.344 365 N HA 0.138 4.878 4.740 -0.000 0.000 0.296 365 N C 0.032 175.596 175.510 0.091 0.000 1.571 365 N CA -0.306 52.792 53.050 0.081 0.000 0.844 365 N CB 0.022 38.546 38.487 0.062 0.000 1.718 365 N HN -0.058 nan 8.380 nan 0.000 0.589 366 E N -0.497 119.761 120.200 0.096 0.000 2.106 366 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 366 E C 1.365 178.091 176.600 0.211 0.000 0.984 366 E CA 1.370 57.857 56.400 0.145 0.000 0.806 366 E CB -0.021 29.796 29.700 0.195 0.000 0.750 366 E HN 0.373 nan 8.360 nan 0.000 0.458 367 V N 1.361 121.394 119.914 0.199 0.000 2.307 367 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 367 V C 2.054 178.184 176.094 0.060 0.000 1.045 367 V CA 1.998 64.415 62.300 0.194 0.000 1.024 367 V CB -0.482 31.392 31.823 0.085 0.000 0.651 367 V HN 0.209 nan 8.190 nan 0.000 0.449 368 D N -0.377 120.074 120.400 0.085 0.000 2.133 368 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 368 D C 2.173 178.474 176.300 0.002 0.000 0.997 368 D CA 1.755 55.813 54.000 0.097 0.000 0.840 368 D CB -0.073 40.821 40.800 0.156 0.000 0.947 368 D HN 0.431 nan 8.370 nan 0.000 0.452 369 Q N -0.663 119.143 119.800 0.010 0.000 2.020 369 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 369 Q C 2.018 177.908 176.000 -0.183 0.000 0.982 369 Q CA 1.574 57.356 55.803 -0.034 0.000 0.838 369 Q CB -0.460 28.279 28.738 0.002 0.000 0.899 369 Q HN 0.301 nan 8.270 nan 0.000 0.423 370 M N 0.336 119.770 119.600 -0.276 0.000 2.117 370 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 370 M C 1.434 177.525 176.300 -0.349 0.000 1.065 370 M CA 1.691 56.730 55.300 -0.435 0.000 1.114 370 M CB -0.505 31.584 32.600 -0.851 0.000 1.361 370 M HN 0.269 nan 8.290 nan 0.000 0.408 371 N N -0.090 118.380 118.700 -0.384 0.000 2.166 371 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 371 N C 1.610 176.856 175.510 -0.439 0.000 1.019 371 N CA 1.340 54.048 53.050 -0.570 0.000 0.856 371 N CB -0.137 37.630 38.487 -1.200 0.000 0.993 371 N HN 0.498 nan 8.380 nan 0.000 0.426 372 K N 0.638 120.878 120.400 -0.266 0.000 2.103 372 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 372 K C 2.086 178.647 176.600 -0.065 0.000 1.052 372 K CA 0.517 56.785 56.287 -0.032 0.000 0.945 372 K CB 0.054 32.617 32.500 0.105 0.000 0.722 372 K HN 0.119 nan 8.250 nan 0.000 0.443 373 I N 0.451 120.774 120.570 -0.412 0.000 2.179 373 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 373 I C 2.120 178.122 176.117 -0.190 0.000 1.088 373 I CA 1.041 61.897 61.300 -0.740 0.000 1.357 373 I CB -0.151 37.468 38.000 -0.636 0.000 1.051 373 I HN -0.070 nan 8.210 nan 0.000 0.409 374 V N 0.594 120.461 119.914 -0.079 0.000 2.407 374 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 374 V C 2.314 178.447 176.094 0.065 0.000 1.055 374 V CA 1.765 64.099 62.300 0.056 0.000 1.049 374 V CB -0.623 31.237 31.823 0.062 0.000 0.662 374 V HN 0.434 nan 8.190 nan 0.000 0.455 375 E N -0.394 119.831 120.200 0.043 0.000 2.130 375 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 375 E C 2.127 178.797 176.600 0.117 0.000 0.998 375 E CA 1.734 58.192 56.400 0.096 0.000 0.806 375 E CB -0.104 29.674 29.700 0.129 0.000 0.738 375 E HN 0.504 nan 8.360 nan 0.000 0.459 376 V N 0.216 120.223 119.914 0.154 0.000 2.795 376 V HA -0.058 4.062 4.120 -0.000 0.000 0.243 376 V C 1.840 178.002 176.094 0.114 0.000 1.069 376 V CA 0.867 63.263 62.300 0.160 0.000 1.089 376 V CB 0.097 32.089 31.823 0.282 0.000 0.756 376 V HN 0.211 nan 8.190 nan 0.000 0.471 377 L N -0.405 120.882 121.223 0.108 0.000 2.664 377 L HA 0.532 4.872 4.340 -0.000 0.000 0.233 377 L C 1.096 178.084 176.870 0.197 0.000 1.113 377 L CA 0.645 55.533 54.840 0.081 0.000 0.896 377 L CB 0.129 42.121 42.059 -0.110 0.000 1.163 377 L HN 0.524 nan 8.230 nan 0.000 0.497 378 G N 0.983 109.893 108.800 0.183 0.000 2.728 378 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.294 378 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.294 378 G C -0.370 174.619 174.900 0.149 0.000 1.342 378 G CA -0.927 44.267 45.100 0.157 0.000 0.866 378 G HN -0.094 nan 8.290 nan 0.000 0.534 379 I N 2.132 122.713 120.570 0.018 0.000 2.618 379 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 379 I C -1.281 174.570 176.117 -0.443 0.000 1.146 379 I CA -1.371 59.819 61.300 -0.182 0.000 1.425 379 I CB 0.115 38.010 38.000 -0.174 0.000 1.383 379 I HN 0.283 nan 8.210 nan 0.000 0.562 380 P HA 0.164 nan 4.420 nan 0.000 0.270 380 P C -2.520 174.321 177.300 -0.765 0.000 1.227 380 P CA -0.887 61.405 63.100 -1.347 0.000 0.788 380 P CB -0.452 30.375 31.700 -1.455 0.000 0.926 381 P HA 0.084 nan 4.420 nan 0.000 0.274 381 P C 0.470 177.512 177.300 -0.429 0.000 1.231 381 P CA -0.029 62.847 63.100 -0.373 0.000 0.790 381 P CB 0.318 31.853 31.700 -0.276 0.000 0.951 382 A N 2.613 125.326 122.820 -0.178 0.000 1.940 382 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 382 A C 1.929 179.467 177.584 -0.077 0.000 1.176 382 A CA 1.840 53.850 52.037 -0.045 0.000 0.631 382 A CB -1.739 17.366 19.000 0.175 0.000 0.814 382 A HN 0.814 nan 8.150 nan 0.000 0.446 383 H N -1.056 117.976 119.070 -0.062 0.000 2.491 383 H HA 0.023 4.579 4.556 -0.000 0.000 0.290 383 H C 1.836 177.112 175.328 -0.087 0.000 1.050 383 H CA 1.387 57.408 56.048 -0.044 0.000 1.309 383 H CB -0.398 29.349 29.762 -0.026 0.000 1.392 383 H HN 0.517 nan 8.280 nan 0.000 0.554 384 I N 0.706 120.915 120.570 -0.601 0.000 2.296 384 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 384 I C 2.667 178.548 176.117 -0.393 0.000 1.087 384 I CA 0.452 61.476 61.300 -0.460 0.000 1.393 384 I CB -0.086 37.586 38.000 -0.546 0.000 1.093 384 I HN 0.109 nan 8.210 nan 0.000 0.421 385 L N 0.469 121.335 121.223 -0.595 0.000 2.046 385 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 385 L C 2.036 178.592 176.870 -0.524 0.000 1.077 385 L CA 1.157 55.502 54.840 -0.824 0.000 0.747 385 L CB -0.747 40.300 42.059 -1.687 0.000 0.896 385 L HN 0.256 nan 8.230 nan 0.000 0.432 386 D N -0.238 120.051 120.400 -0.185 0.000 2.228 386 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 386 D C 1.977 178.316 176.300 0.065 0.000 0.988 386 D CA 1.077 55.164 54.000 0.145 0.000 0.864 386 D CB -0.006 40.901 40.800 0.179 0.000 0.928 386 D HN 0.341 nan 8.370 nan 0.000 0.469 387 Q N -0.758 119.028 119.800 -0.023 0.000 2.247 387 Q HA 0.304 4.644 4.340 -0.000 0.000 0.211 387 Q C -0.039 175.945 176.000 -0.028 0.000 0.861 387 Q CA -0.071 55.728 55.803 -0.007 0.000 0.949 387 Q CB 0.894 29.630 28.738 -0.004 0.000 1.115 387 Q HN 0.092 nan 8.270 nan 0.000 0.507 388 A N 2.157 124.932 122.820 -0.074 0.000 2.269 388 A HA 0.445 4.765 4.320 -0.000 0.000 0.302 388 A C -1.664 175.914 177.584 -0.009 0.000 1.266 388 A CA -1.216 50.781 52.037 -0.066 0.000 0.894 388 A CB 0.579 19.496 19.000 -0.137 0.000 1.147 388 A HN -0.076 nan 8.150 nan 0.000 0.537 389 P HA -0.098 nan 4.420 nan 0.000 0.220 389 P C 0.612 177.931 177.300 0.030 0.000 1.148 389 P CA 1.347 64.463 63.100 0.028 0.000 0.803 389 P CB 0.202 31.918 31.700 0.026 0.000 0.782 390 K N -1.069 119.355 120.400 0.040 0.000 2.493 390 K HA 0.332 4.652 4.320 -0.000 0.000 0.207 390 K C 1.576 178.210 176.600 0.056 0.000 1.033 390 K CA -0.088 56.213 56.287 0.023 0.000 1.161 390 K CB 0.025 32.552 32.500 0.045 0.000 0.873 390 K HN -0.041 nan 8.250 nan 0.000 0.491 391 A N 1.557 124.427 122.820 0.083 0.000 1.892 391 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 391 A C 1.869 179.584 177.584 0.219 0.000 1.188 391 A CA 1.406 53.525 52.037 0.137 0.000 0.631 391 A CB -0.226 18.688 19.000 -0.143 0.000 0.822 391 A HN 0.286 nan 8.150 nan 0.000 0.447 392 R N -0.760 119.832 120.500 0.154 0.000 2.328 392 R HA 0.066 4.406 4.340 -0.000 0.000 0.200 392 R C 1.847 178.095 176.300 -0.087 0.000 0.983 392 R CA 0.711 56.889 56.100 0.131 0.000 1.062 392 R CB -0.089 30.294 30.300 0.138 0.000 0.956 392 R HN 0.592 nan 8.270 nan 0.000 0.479 393 K N 0.166 120.381 120.400 -0.309 0.000 2.155 393 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 393 K C 0.521 176.652 176.600 -0.782 0.000 1.052 393 K CA 1.229 57.134 56.287 -0.638 0.000 0.948 393 K CB 0.248 32.149 32.500 -0.999 0.000 0.728 393 K HN 0.106 nan 8.250 nan 0.000 0.448 394 F N -1.407 118.368 119.950 -0.293 0.000 2.680 394 F HA 0.311 4.838 4.527 -0.000 0.000 0.290 394 F C 0.233 175.562 175.800 -0.785 0.000 1.114 394 F CA -0.666 56.926 58.000 -0.679 0.000 1.333 394 F CB 0.405 38.712 39.000 -1.156 0.000 1.091 394 F HN -0.217 nan 8.300 nan 0.000 0.606 395 F N 0.218 120.293 119.950 0.208 0.000 2.629 395 F HA 0.485 5.012 4.527 -0.000 0.000 0.316 395 F C -0.374 175.633 175.800 0.345 0.000 1.081 395 F CA -1.745 56.412 58.000 0.262 0.000 0.954 395 F CB 1.460 40.632 39.000 0.287 0.000 1.337 395 F HN -0.171 nan 8.300 nan 0.000 0.474 396 E N 0.554 121.075 120.200 0.535 0.000 2.272 396 E HA 0.412 4.762 4.350 -0.000 0.000 0.269 396 E C -1.641 174.937 176.600 -0.037 0.000 0.877 396 E CA -1.152 55.392 56.400 0.240 0.000 0.755 396 E CB 2.536 32.297 29.700 0.101 0.000 1.192 396 E HN 0.568 nan 8.360 nan 0.000 0.422 397 K N 4.585 124.637 120.400 -0.579 0.000 2.276 397 K HA 0.279 4.599 4.320 -0.000 0.000 0.285 397 K C -0.583 175.728 176.600 -0.482 0.000 1.062 397 K CA -0.503 55.154 56.287 -1.050 0.000 0.918 397 K CB 0.601 32.199 32.500 -1.502 0.000 1.055 397 K HN 0.548 nan 8.250 nan 0.000 0.477 398 L N 6.277 127.289 121.223 -0.351 0.000 2.456 398 L HA 0.233 4.573 4.340 -0.000 0.000 0.257 398 L C -1.169 175.590 176.870 -0.184 0.000 1.162 398 L CA -1.931 52.793 54.840 -0.195 0.000 0.808 398 L CB 0.498 42.487 42.059 -0.117 0.000 1.136 398 L HN 0.641 nan 8.230 nan 0.000 0.466 399 P HA -0.218 nan 4.420 nan 0.000 0.216 399 P C 0.651 177.896 177.300 -0.091 0.000 1.154 399 P CA 1.420 64.462 63.100 -0.097 0.000 0.865 399 P CB -0.174 31.487 31.700 -0.065 0.000 0.789 400 D N -1.280 119.071 120.400 -0.081 0.000 2.371 400 D HA 0.006 4.646 4.640 -0.000 0.000 0.234 400 D C 1.422 177.676 176.300 -0.076 0.000 1.049 400 D CA 0.860 54.822 54.000 -0.064 0.000 0.907 400 D CB -1.065 39.709 40.800 -0.044 0.000 0.891 400 D HN 0.319 nan 8.370 nan 0.000 0.531 401 G N -0.144 108.579 108.800 -0.127 0.000 2.176 401 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 401 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 401 G C 0.493 175.300 174.900 -0.154 0.000 0.979 401 G CA 0.680 45.694 45.100 -0.144 0.000 0.641 401 G HN 0.842 nan 8.290 nan 0.000 0.530 402 T N -2.153 112.323 114.554 -0.130 0.000 2.918 402 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 402 T C -0.101 174.526 174.700 -0.121 0.000 1.001 402 T CA -0.532 61.541 62.100 -0.045 0.000 1.041 402 T CB 1.726 70.594 68.868 0.000 0.000 1.028 402 T HN 0.384 nan 8.240 nan 0.000 0.511 403 W N 1.116 122.369 121.300 -0.079 0.000 2.570 403 W HA 0.657 5.317 4.660 -0.000 0.000 0.337 403 W C 0.309 176.796 176.519 -0.053 0.000 1.067 403 W CA -0.539 56.757 57.345 -0.082 0.000 1.229 403 W CB 1.352 30.696 29.460 -0.194 0.000 1.355 403 W HN 0.611 nan 8.180 nan 0.000 0.555 404 N N 0.649 119.515 118.700 0.276 0.000 2.509 404 N HA 0.473 5.213 4.740 -0.000 0.000 0.280 404 N C -1.110 174.641 175.510 0.402 0.000 1.306 404 N CA -0.894 52.302 53.050 0.243 0.000 0.782 404 N CB 1.626 40.201 38.487 0.146 0.000 1.493 404 N HN 0.232 nan 8.380 nan 0.000 0.498 405 L N 1.309 122.740 121.223 0.345 0.000 2.485 405 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 405 L C 0.927 177.903 176.870 0.176 0.000 1.207 405 L CA 0.265 55.275 54.840 0.284 0.000 0.855 405 L CB 0.300 42.456 42.059 0.163 0.000 1.114 405 L HN 0.260 nan 8.230 nan 0.000 0.485 406 K N 2.515 122.979 120.400 0.106 0.000 2.489 406 K HA 0.063 4.383 4.320 -0.000 0.000 0.278 406 K C 0.259 176.894 176.600 0.058 0.000 1.000 406 K CA -0.007 56.323 56.287 0.071 0.000 1.012 406 K CB 0.304 32.816 32.500 0.020 0.000 0.903 406 K HN 0.564 nan 8.250 nan 0.000 0.485 407 K N 1.852 122.282 120.400 0.051 0.000 2.436 407 K HA 0.059 4.379 4.320 -0.000 0.000 0.275 407 K C 0.465 177.085 176.600 0.034 0.000 0.999 407 K CA 0.121 56.433 56.287 0.042 0.000 0.980 407 K CB -0.095 32.424 32.500 0.031 0.000 0.919 407 K HN 0.772 nan 8.250 nan 0.000 0.484 415 Y N 1.551 121.863 120.300 0.020 0.000 2.409 415 Y HA 0.614 5.164 4.550 0.000 0.000 0.339 415 Y C 0.525 176.442 175.900 0.029 0.000 1.033 415 Y CA -1.276 56.839 58.100 0.026 0.000 1.094 415 Y CB 1.833 40.312 38.460 0.032 0.000 1.210 415 Y HN 0.029 nan 8.280 nan 0.000 0.456 416 K N 3.405 123.917 120.400 0.186 0.000 2.518 416 K HA 0.068 4.388 4.320 -0.000 0.000 0.276 416 K C -2.439 174.241 176.600 0.133 0.000 0.974 416 K CA -1.248 55.114 56.287 0.125 0.000 0.986 416 K CB -0.170 32.391 32.500 0.102 0.000 0.901 416 K HN 0.312 nan 8.250 nan 0.000 0.497 417 P HA 0.062 nan 4.420 nan 0.000 0.269 417 P C -2.513 174.838 177.300 0.086 0.000 1.215 417 P CA -1.251 61.903 63.100 0.090 0.000 0.780 417 P CB -0.106 31.634 31.700 0.067 0.000 0.898 418 P HA -0.019 nan 4.420 nan 0.000 0.258 418 P C 1.004 178.351 177.300 0.077 0.000 1.172 418 P CA 1.607 64.757 63.100 0.084 0.000 0.762 418 P CB -0.309 31.442 31.700 0.084 0.000 0.764 419 G N 2.852 111.702 108.800 0.084 0.000 2.189 419 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 419 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 419 G C 0.902 175.839 174.900 0.060 0.000 0.975 419 G CA 0.733 45.878 45.100 0.076 0.000 0.644 419 G HN 0.609 nan 8.290 nan 0.000 0.537 420 T N -2.677 111.913 114.554 0.060 0.000 3.100 420 T HA 0.288 4.638 4.350 -0.000 0.000 0.253 420 T C 1.118 175.847 174.700 0.047 0.000 1.118 420 T CA 0.767 62.895 62.100 0.047 0.000 1.058 420 T CB 0.264 69.159 68.868 0.045 0.000 0.953 420 T HN 0.437 nan 8.240 nan 0.000 0.515 421 R N 2.016 122.552 120.500 0.060 0.000 2.565 421 R HA 0.221 4.561 4.340 -0.000 0.000 0.286 421 R C -0.670 175.659 176.300 0.049 0.000 1.256 421 R CA -0.550 55.583 56.100 0.056 0.000 1.238 421 R CB 0.136 30.480 30.300 0.073 0.000 1.153 421 R HN 0.050 nan 8.270 nan 0.000 0.553 422 K N 3.482 123.906 120.400 0.040 0.000 2.249 422 K HA 0.009 4.329 4.320 -0.000 0.000 0.280 422 K C 1.102 177.725 176.600 0.039 0.000 1.033 422 K CA -0.346 55.968 56.287 0.043 0.000 0.946 422 K CB 1.291 33.820 32.500 0.048 0.000 1.005 422 K HN 0.378 nan 8.250 nan 0.000 0.469 423 L N 2.978 124.213 121.223 0.020 0.000 2.127 423 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 423 L C 2.114 178.989 176.870 0.009 0.000 1.089 423 L CA 1.938 56.766 54.840 -0.019 0.000 0.757 423 L CB -0.758 41.260 42.059 -0.067 0.000 0.899 423 L HN 0.769 nan 8.230 nan 0.000 0.434 424 H N -0.838 118.205 119.070 -0.046 0.000 2.390 424 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 424 H C 2.003 177.297 175.328 -0.056 0.000 1.106 424 H CA 2.447 58.470 56.048 -0.041 0.000 1.297 424 H CB 0.119 29.865 29.762 -0.027 0.000 1.375 424 H HN 0.537 nan 8.280 nan 0.000 0.509 425 N N -1.018 117.734 118.700 0.087 0.000 2.305 425 N HA 0.026 4.766 4.740 -0.000 0.000 0.179 425 N C 1.649 177.141 175.510 -0.029 0.000 1.019 425 N CA 0.860 53.927 53.050 0.028 0.000 0.869 425 N CB 0.248 38.761 38.487 0.043 0.000 1.000 425 N HN 0.233 nan 8.380 nan 0.000 0.431 426 I N 0.937 121.490 120.570 -0.029 0.000 2.226 426 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 426 I C 1.672 177.762 176.117 -0.045 0.000 1.100 426 I CA 1.136 62.410 61.300 -0.043 0.000 1.374 426 I CB -0.150 37.814 38.000 -0.059 0.000 1.057 426 I HN 0.146 nan 8.210 nan 0.000 0.413 427 L N 0.383 121.577 121.223 -0.049 0.000 2.395 427 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 427 L C 1.447 178.173 176.870 -0.239 0.000 1.130 427 L CA 0.616 55.439 54.840 -0.029 0.000 0.826 427 L CB -0.691 41.391 42.059 0.038 0.000 0.941 427 L HN 0.518 nan 8.230 nan 0.000 0.451 428 G N -0.087 108.568 108.800 -0.242 0.000 2.272 428 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 428 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 428 G C 0.767 175.371 174.900 -0.493 0.000 1.067 428 G CA 0.307 45.233 45.100 -0.290 0.000 0.902 428 G HN 0.109 nan 8.290 nan 0.000 0.500 429 V N -0.338 119.250 119.914 -0.544 0.000 2.278 429 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 429 V C 2.106 178.009 176.094 -0.318 0.000 1.062 429 V CA 2.742 64.693 62.300 -0.581 0.000 1.038 429 V CB -0.199 31.170 31.823 -0.758 0.000 0.646 429 V HN 0.697 nan 8.190 nan 0.000 0.447 430 E N -0.925 119.153 120.200 -0.204 0.000 2.651 430 E HA 0.117 4.467 4.350 -0.000 0.000 0.208 430 E C 0.696 177.277 176.600 -0.033 0.000 0.997 430 E CA 0.597 56.970 56.400 -0.044 0.000 1.020 430 E CB 0.434 30.169 29.700 0.057 0.000 1.052 430 E HN 0.745 nan 8.360 nan 0.000 0.465 431 T N -3.057 111.447 114.554 -0.082 0.000 3.442 431 T HA 0.380 4.730 4.350 -0.000 0.000 0.295 431 T C 1.089 175.756 174.700 -0.055 0.000 1.007 431 T CA 0.003 62.073 62.100 -0.050 0.000 0.962 431 T CB 0.695 69.537 68.868 -0.044 0.000 1.187 431 T HN 0.156 nan 8.240 nan 0.000 0.490 432 G N 0.273 109.046 108.800 -0.044 0.000 2.136 432 G HA2 0.278 4.238 3.960 -0.000 0.000 0.242 432 G HA3 0.278 4.238 3.960 -0.000 0.000 0.242 432 G C 0.929 175.822 174.900 -0.011 0.000 0.989 432 G CA 0.122 45.222 45.100 -0.000 0.000 0.682 432 G HN 1.983 nan 8.290 nan 0.000 0.522 433 G N -1.085 107.616 108.800 -0.166 0.000 2.681 433 G HA2 0.126 4.086 3.960 -0.000 0.000 0.220 433 G HA3 0.126 4.086 3.960 -0.000 0.000 0.220 433 G C -2.190 172.640 174.900 -0.117 0.000 1.353 433 G CA -0.017 44.966 45.100 -0.196 0.000 0.872 433 G HN 0.901 nan 8.290 nan 0.000 0.557 434 P HA 0.350 nan 4.420 nan 0.000 0.262 434 P C 0.992 178.244 177.300 -0.079 0.000 1.199 434 P CA 2.036 65.077 63.100 -0.099 0.000 0.763 434 P CB 0.494 32.091 31.700 -0.171 0.000 0.790 435 G N 3.638 112.401 108.800 -0.063 0.000 2.212 435 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.267 435 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.267 435 G C 1.019 175.894 174.900 -0.042 0.000 1.002 435 G CA 0.703 45.776 45.100 -0.046 0.000 0.729 435 G HN 1.003 nan 8.290 nan 0.000 0.517 436 G N -1.025 107.747 108.800 -0.047 0.000 2.189 436 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 436 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 436 G C 1.124 176.005 174.900 -0.033 0.000 0.975 436 G CA 1.316 46.394 45.100 -0.036 0.000 0.644 436 G HN 0.948 nan 8.290 nan 0.000 0.537 437 R N -0.387 120.088 120.500 -0.042 0.000 2.285 437 R HA 0.047 4.387 4.340 -0.000 0.000 0.213 437 R C 1.901 178.165 176.300 -0.061 0.000 1.068 437 R CA 0.891 56.962 56.100 -0.048 0.000 1.004 437 R CB -0.086 30.179 30.300 -0.058 0.000 0.873 437 R HN 0.247 nan 8.270 nan 0.000 0.467 438 R N 0.093 120.565 120.500 -0.047 0.000 2.432 438 R HA 0.237 4.577 4.340 -0.000 0.000 0.260 438 R C -0.025 176.261 176.300 -0.023 0.000 0.935 438 R CA -0.075 55.974 56.100 -0.085 0.000 1.080 438 R CB 0.623 30.884 30.300 -0.065 0.000 1.155 438 R HN -0.007 nan 8.270 nan 0.000 0.531 439 A N 1.465 124.280 122.820 -0.007 0.000 2.550 439 A HA 0.303 4.623 4.320 -0.000 0.000 0.263 439 A C 0.975 178.563 177.584 0.007 0.000 1.065 439 A CA 1.059 53.101 52.037 0.009 0.000 0.786 439 A CB -0.713 18.286 19.000 -0.002 0.000 0.985 439 A HN 0.528 nan 8.150 nan 0.000 0.518 440 G N 2.758 111.576 108.800 0.029 0.000 2.381 440 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.281 440 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.281 440 G C -0.360 174.545 174.900 0.008 0.000 0.984 440 G CA 0.472 45.587 45.100 0.025 0.000 1.339 440 G HN 1.520 nan 8.290 nan 0.000 0.485 441 E N -0.280 119.928 120.200 0.014 0.000 2.340 441 E HA 0.683 5.033 4.350 -0.000 0.000 0.273 441 E C 0.118 176.762 176.600 0.074 0.000 0.891 441 E CA -0.702 55.701 56.400 0.004 0.000 0.757 441 E CB 1.369 31.028 29.700 -0.069 0.000 1.231 441 E HN 0.452 nan 8.360 nan 0.000 0.439 442 S N 1.161 116.898 115.700 0.061 0.000 2.599 442 S HA 0.244 4.714 4.470 -0.000 0.000 0.303 442 S C 1.271 175.963 174.600 0.154 0.000 1.267 442 S CA 1.601 59.841 58.200 0.067 0.000 1.055 442 S CB -0.283 62.935 63.200 0.029 0.000 0.790 442 S HN 1.233 nan 8.310 nan 0.000 0.500 443 G N 3.939 112.770 108.800 0.052 0.000 2.217 443 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 443 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 443 G C 0.030 174.735 174.900 -0.324 0.000 0.990 443 G CA 0.517 45.553 45.100 -0.107 0.000 0.627 443 G HN 0.884 nan 8.290 nan 0.000 0.522 444 H N 1.054 120.047 119.070 -0.128 0.000 2.591 444 H HA 0.481 5.037 4.556 -0.000 0.000 0.241 444 H C 0.963 176.282 175.328 -0.015 0.000 1.292 444 H CA 0.269 56.210 56.048 -0.179 0.000 1.022 444 H CB 0.086 29.837 29.762 -0.017 0.000 1.875 444 H HN 0.504 nan 8.280 nan 0.000 0.570 445 T N -2.796 111.773 114.554 0.025 0.000 2.813 445 T HA 0.075 4.425 4.350 -0.000 0.000 0.297 445 T C 1.761 176.562 174.700 0.168 0.000 1.036 445 T CA -0.489 61.666 62.100 0.091 0.000 1.044 445 T CB 0.967 69.856 68.868 0.035 0.000 0.993 445 T HN 0.054 nan 8.240 nan 0.000 0.535 446 V N 2.174 122.190 119.914 0.171 0.000 2.282 446 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 446 V C 3.163 179.344 176.094 0.145 0.000 1.057 446 V CA 2.423 64.828 62.300 0.175 0.000 1.032 446 V CB -1.834 30.054 31.823 0.108 0.000 0.645 446 V HN 1.093 nan 8.190 nan 0.000 0.447 447 A N 0.140 123.014 122.820 0.090 0.000 1.873 447 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 447 A C 2.025 179.650 177.584 0.069 0.000 1.193 447 A CA 2.262 54.340 52.037 0.068 0.000 0.629 447 A CB -0.790 18.233 19.000 0.038 0.000 0.826 447 A HN 0.575 nan 8.150 nan 0.000 0.447 448 D N -1.414 118.996 120.400 0.017 0.000 2.123 448 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 448 D C 1.716 178.023 176.300 0.013 0.000 0.992 448 D CA 1.528 55.504 54.000 -0.041 0.000 0.833 448 D CB -0.442 40.220 40.800 -0.230 0.000 0.954 448 D HN 0.596 nan 8.370 nan 0.000 0.455 449 Y N 0.765 121.091 120.300 0.044 0.000 2.293 449 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 449 Y C 2.468 178.397 175.900 0.048 0.000 1.137 449 Y CA 0.456 58.589 58.100 0.055 0.000 1.202 449 Y CB -0.411 38.059 38.460 0.016 0.000 0.990 449 Y HN -0.057 nan 8.280 nan 0.000 0.537 450 L N -0.493 120.843 121.223 0.188 0.000 2.093 450 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 450 L C 2.258 179.195 176.870 0.111 0.000 1.085 450 L CA 1.367 56.279 54.840 0.120 0.000 0.755 450 L CB -0.379 41.745 42.059 0.108 0.000 0.904 450 L HN 0.110 nan 8.230 nan 0.000 0.435 451 K N -0.630 119.859 120.400 0.148 0.000 2.002 451 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 451 K C 2.098 178.737 176.600 0.064 0.000 1.048 451 K CA 1.472 57.883 56.287 0.207 0.000 0.930 451 K CB -0.357 32.316 32.500 0.289 0.000 0.714 451 K HN 0.036 nan 8.250 nan 0.000 0.438 452 F N 2.771 122.557 119.950 -0.274 0.000 2.091 452 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 452 F C 2.258 177.769 175.800 -0.481 0.000 1.103 452 F CA 1.655 59.173 58.000 -0.805 0.000 1.228 452 F CB -0.233 38.390 39.000 -0.628 0.000 0.984 452 F HN -0.110 nan 8.300 nan 0.000 0.477 453 K N -0.066 120.179 120.400 -0.258 0.000 2.057 453 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 453 K C 1.997 178.431 176.600 -0.277 0.000 1.049 453 K CA 1.938 58.043 56.287 -0.304 0.000 0.931 453 K CB -0.547 31.898 32.500 -0.092 0.000 0.714 453 K HN 0.320 nan 8.250 nan 0.000 0.440 454 D N 0.424 120.738 120.400 -0.144 0.000 2.123 454 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 454 D C 1.901 178.075 176.300 -0.210 0.000 0.992 454 D CA 0.895 54.857 54.000 -0.062 0.000 0.833 454 D CB -0.009 40.873 40.800 0.136 0.000 0.954 454 D HN 0.188 nan 8.370 nan 0.000 0.455 455 L N 0.093 121.000 121.223 -0.527 0.000 2.056 455 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 455 L C 2.014 178.590 176.870 -0.490 0.000 1.078 455 L CA 1.307 55.695 54.840 -0.753 0.000 0.749 455 L CB -0.517 40.921 42.059 -1.036 0.000 0.901 455 L HN 0.099 nan 8.230 nan 0.000 0.433 456 I N -0.350 119.863 120.570 -0.596 0.000 2.163 456 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 456 I C 2.521 178.423 176.117 -0.358 0.000 1.085 456 I CA 1.505 62.486 61.300 -0.531 0.000 1.347 456 I CB -1.156 36.422 38.000 -0.705 0.000 1.044 456 I HN 0.309 nan 8.210 nan 0.000 0.408 457 L N -0.220 120.831 121.223 -0.287 0.000 2.201 457 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 457 L C 2.644 179.438 176.870 -0.126 0.000 1.105 457 L CA 0.719 55.448 54.840 -0.185 0.000 0.775 457 L CB -0.477 41.509 42.059 -0.121 0.000 0.913 457 L HN 0.177 nan 8.230 nan 0.000 0.440 458 R N -0.209 120.222 120.500 -0.114 0.000 2.115 458 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 458 R C 2.058 178.333 176.300 -0.041 0.000 1.100 458 R CA 1.094 57.168 56.100 -0.044 0.000 0.980 458 R CB -0.342 29.957 30.300 -0.002 0.000 0.875 458 R HN 0.425 nan 8.270 nan 0.000 0.445 459 M N 0.105 119.639 119.600 -0.110 0.000 2.394 459 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 459 M C 1.396 177.622 176.300 -0.123 0.000 1.073 459 M CA 1.101 56.347 55.300 -0.090 0.000 1.111 459 M CB 0.100 32.612 32.600 -0.147 0.000 1.401 459 M HN -0.033 nan 8.290 nan 0.000 0.448 460 L N -0.289 120.806 121.223 -0.214 0.000 2.741 460 L HA 0.141 4.481 4.340 -0.000 0.000 0.237 460 L C 0.270 177.118 176.870 -0.037 0.000 1.178 460 L CA -0.504 54.130 54.840 -0.343 0.000 0.973 460 L CB -0.319 41.424 42.059 -0.527 0.000 1.255 460 L HN 0.072 nan 8.230 nan 0.000 0.498 461 D N -0.224 120.203 120.400 0.045 0.000 2.531 461 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 461 D C 0.904 177.324 176.300 0.201 0.000 1.144 461 D CA 0.487 54.546 54.000 0.098 0.000 0.869 461 D CB 0.720 41.582 40.800 0.104 0.000 1.160 461 D HN 0.046 nan 8.370 nan 0.000 0.484 462 Y N 1.334 121.733 120.300 0.165 0.000 2.274 462 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 462 Y C 1.200 177.105 175.900 0.009 0.000 1.145 462 Y CA 0.969 59.104 58.100 0.059 0.000 1.203 462 Y CB -0.061 38.372 38.460 -0.044 0.000 0.984 462 Y HN 0.383 nan 8.280 nan 0.000 0.533 463 D N 0.587 121.115 120.400 0.213 0.000 2.347 463 D HA 0.084 4.724 4.640 -0.000 0.000 0.235 463 D C -1.905 174.481 176.300 0.143 0.000 1.149 463 D CA -2.424 51.673 54.000 0.162 0.000 0.850 463 D CB 1.378 42.307 40.800 0.215 0.000 1.061 463 D HN 0.026 nan 8.370 nan 0.000 0.487 464 P HA -0.083 nan 4.420 nan 0.000 0.225 464 P C 0.885 178.251 177.300 0.109 0.000 1.148 464 P CA 0.796 63.966 63.100 0.117 0.000 0.779 464 P CB 0.524 32.283 31.700 0.098 0.000 0.780 465 K N -0.450 120.011 120.400 0.101 0.000 2.228 465 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 465 K C 1.742 178.388 176.600 0.077 0.000 1.051 465 K CA 1.593 57.929 56.287 0.083 0.000 0.960 465 K CB -0.196 32.346 32.500 0.069 0.000 0.743 465 K HN 0.234 nan 8.250 nan 0.000 0.458 466 T N -2.440 112.166 114.554 0.086 0.000 3.054 466 T HA 0.163 4.513 4.350 -0.000 0.000 0.255 466 T C 0.594 175.345 174.700 0.083 0.000 1.035 466 T CA -0.516 61.626 62.100 0.070 0.000 0.941 466 T CB 0.119 69.026 68.868 0.065 0.000 1.026 466 T HN -0.043 nan 8.240 nan 0.000 0.533 467 R N 1.289 121.854 120.500 0.108 0.000 2.623 467 R HA 0.328 4.668 4.340 -0.000 0.000 0.271 467 R C 0.155 176.526 176.300 0.118 0.000 1.043 467 R CA -0.443 55.728 56.100 0.118 0.000 1.083 467 R CB 0.160 30.550 30.300 0.152 0.000 0.974 467 R HN 0.462 nan 8.270 nan 0.000 0.436 468 I N 3.129 123.766 120.570 0.112 0.000 2.752 468 I HA -0.100 4.070 4.170 -0.000 0.000 0.287 468 I C -0.137 176.092 176.117 0.187 0.000 1.188 468 I CA 0.669 62.057 61.300 0.147 0.000 1.427 468 I CB 0.539 38.623 38.000 0.139 0.000 1.365 468 I HN 0.654 nan 8.210 nan 0.000 0.585 469 Q N 7.329 127.290 119.800 0.268 0.000 2.257 469 Q HA 0.318 4.658 4.340 -0.000 0.000 0.262 469 Q C -1.902 174.263 176.000 0.274 0.000 0.997 469 Q CA -1.643 54.324 55.803 0.273 0.000 0.873 469 Q CB 1.449 30.381 28.738 0.325 0.000 1.312 469 Q HN 0.440 nan 8.270 nan 0.000 0.450 470 P HA -0.243 nan 4.420 nan 0.000 0.216 470 P C 0.816 178.196 177.300 0.132 0.000 1.153 470 P CA 1.349 64.543 63.100 0.156 0.000 0.858 470 P CB 0.009 31.791 31.700 0.136 0.000 0.789 471 Y N -1.003 119.272 120.300 -0.040 0.000 2.165 471 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 471 Y C 2.051 177.811 175.900 -0.233 0.000 1.155 471 Y CA 1.743 59.718 58.100 -0.209 0.000 1.164 471 Y CB -0.913 37.293 38.460 -0.423 0.000 0.978 471 Y HN -0.053 nan 8.280 nan 0.000 0.513 472 Y N -0.822 119.609 120.300 0.218 0.000 2.337 472 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 472 Y C 2.544 178.532 175.900 0.147 0.000 1.123 472 Y CA 0.715 58.903 58.100 0.147 0.000 1.201 472 Y CB -1.033 37.548 38.460 0.201 0.000 1.011 472 Y HN 0.201 nan 8.280 nan 0.000 0.545 473 A N 0.327 123.323 122.820 0.293 0.000 1.902 473 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 473 A C 2.137 179.951 177.584 0.384 0.000 1.181 473 A CA 1.442 53.667 52.037 0.313 0.000 0.623 473 A CB -1.130 18.018 19.000 0.247 0.000 0.818 473 A HN 0.477 nan 8.150 nan 0.000 0.443 474 L N -0.678 120.635 121.223 0.150 0.000 2.349 474 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 474 L C 2.349 179.277 176.870 0.097 0.000 1.130 474 L CA 1.059 55.886 54.840 -0.022 0.000 0.791 474 L CB -0.310 41.637 42.059 -0.187 0.000 0.918 474 L HN 0.516 nan 8.230 nan 0.000 0.444 475 Q N -1.863 118.005 119.800 0.113 0.000 2.319 475 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 475 Q C 0.448 176.577 176.000 0.214 0.000 0.896 475 Q CA -0.163 55.702 55.803 0.104 0.000 0.942 475 Q CB 0.264 29.005 28.738 0.005 0.000 1.083 475 Q HN 0.428 nan 8.270 nan 0.000 0.510 476 H N 0.932 120.151 119.070 0.248 0.000 2.815 476 H HA -0.009 4.546 4.556 -0.000 0.000 0.350 476 H C 1.068 176.484 175.328 0.146 0.000 1.080 476 H CA 0.840 56.999 56.048 0.185 0.000 1.433 476 H CB 1.238 31.102 29.762 0.170 0.000 1.432 476 H HN 0.157 nan 8.280 nan 0.000 0.592 477 S N 4.178 119.811 115.700 -0.111 0.000 2.474 477 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 477 S C 1.965 176.631 174.600 0.110 0.000 0.997 477 S CA 0.476 58.676 58.200 -0.001 0.000 0.949 477 S CB -0.483 62.665 63.200 -0.086 0.000 0.766 477 S HN 0.634 nan 8.310 nan 0.000 0.517 478 F N 2.229 122.232 119.950 0.089 0.000 2.236 478 F HA -0.023 4.504 4.527 0.000 0.000 0.302 478 F C 1.132 176.700 175.800 -0.387 0.000 1.073 478 F CA 0.721 58.605 58.000 -0.194 0.000 1.336 478 F CB -0.484 38.297 39.000 -0.364 0.000 1.040 478 F HN 0.212 nan 8.300 nan 0.000 0.507 479 F N 0.299 120.243 119.950 -0.009 0.000 2.776 479 F HA 0.246 4.773 4.527 0.000 0.000 0.300 479 F C 1.685 177.410 175.800 -0.126 0.000 1.116 479 F CA 0.478 58.384 58.000 -0.156 0.000 1.375 479 F CB -1.595 37.378 39.000 -0.046 0.000 1.109 479 F HN -0.153 nan 8.300 nan 0.000 0.585 480 K N 0.000 120.424 120.400 0.040 0.000 2.780 480 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 480 K CA 0.000 56.296 56.287 0.015 0.000 0.838 480 K CB 0.000 32.501 32.500 0.002 0.000 1.064 480 K HN 0.000 nan 8.250 nan 0.000 0.543