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 2r91_1_A DATA FIRST_RESID 21 DATA SEQUENCE MEIVAPVITT FRGGRLDPEL FANHVKNITS KGVDVVFVAG TTGLGPALSL DATA SEQUENCE QEKMELTDAA TSAARRVIVQ VASLNADEAI ALAKYAESRG AEAVASLPPY DATA SEQUENCE YFPRLSERQI AKYFRDLcSA VSIPVFLYNY PAAVGRDVDA RAAKELGcIR DATA SEQUENCE GVKDTNESLA HTLAYKRYLP QARVYNGSDS LVFASFAVRL DGVVASSANY DATA SEQUENCE LPELLAGIRD AVAAGDIERA RSLQFLLDEI VESARHIGYA AAVYELVEIF DATA SEQUENCE QGYEAGEPRG PVYPLDPEEK AWLRAAVAKA KSQLRL 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.406 176.300 0.176 0.000 1.140 21 M CA 0.000 55.377 55.300 0.128 0.000 0.988 21 M CB 0.000 32.743 32.600 0.239 0.000 1.302 22 E N 2.394 122.756 120.200 0.270 0.000 2.231 22 E HA 0.613 4.963 4.350 0.000 0.000 0.277 22 E C -1.064 175.723 176.600 0.312 0.000 0.999 22 E CA -0.575 55.979 56.400 0.257 0.000 0.827 22 E CB 2.031 31.904 29.700 0.288 0.000 1.101 22 E HN 0.443 nan 8.360 nan 0.000 0.393 23 I N 3.025 123.715 120.570 0.200 0.000 2.297 23 I HA 0.168 4.338 4.170 0.000 0.000 0.291 23 I C -0.774 175.376 176.117 0.055 0.000 1.033 23 I CA -0.668 60.729 61.300 0.162 0.000 1.253 23 I CB 0.987 39.060 38.000 0.122 0.000 1.396 23 I HN 0.151 nan 8.210 nan 0.000 0.476 24 V N 6.061 125.976 119.914 0.003 0.000 2.417 24 V HA 0.548 4.669 4.120 0.000 0.000 0.291 24 V C 0.410 176.465 176.094 -0.064 0.000 1.024 24 V CA -0.675 61.573 62.300 -0.088 0.000 0.861 24 V CB 1.542 33.201 31.823 -0.272 0.000 0.985 24 V HN 0.798 nan 8.190 nan 0.000 0.436 25 A N 7.562 130.360 122.820 -0.035 0.000 2.252 25 A HA 0.714 5.034 4.320 0.000 0.000 0.309 25 A C -2.346 175.278 177.584 0.068 0.000 1.285 25 A CA -1.656 50.375 52.037 -0.010 0.000 0.900 25 A CB 0.510 19.485 19.000 -0.043 0.000 1.157 25 A HN 0.613 nan 8.150 nan 0.000 0.536 26 P HA 0.122 nan 4.420 nan 0.000 0.256 26 P C 0.009 177.389 177.300 0.133 0.000 1.689 26 P CA 0.140 63.372 63.100 0.220 0.000 1.124 26 P CB 0.678 32.526 31.700 0.247 0.000 1.766 27 V N 6.145 126.125 119.914 0.110 0.000 2.740 27 V HA 0.057 4.177 4.120 0.000 0.000 0.303 27 V C 1.026 177.208 176.094 0.145 0.000 1.054 27 V CA -0.495 61.878 62.300 0.123 0.000 1.106 27 V CB 0.063 31.940 31.823 0.091 0.000 0.957 27 V HN 0.371 nan 8.190 nan 0.000 0.486 28 I N 3.766 124.393 120.570 0.094 0.000 2.836 28 I HA 0.287 4.457 4.170 0.000 0.000 0.285 28 I C 0.251 176.479 176.117 0.186 0.000 1.174 28 I CA 0.087 61.373 61.300 -0.023 0.000 1.405 28 I CB 0.311 38.023 38.000 -0.479 0.000 1.385 28 I HN 0.471 nan 8.210 nan 0.000 0.594 29 T N 3.687 118.357 114.554 0.193 0.000 2.733 29 T HA 0.282 4.632 4.350 0.000 0.000 0.294 29 T C 0.342 175.173 174.700 0.219 0.000 0.956 29 T CA -0.451 61.738 62.100 0.150 0.000 0.987 29 T CB 0.452 69.342 68.868 0.037 0.000 0.920 29 T HN 0.805 nan 8.240 nan 0.000 0.470 30 T N 2.207 116.866 114.554 0.174 0.000 2.875 30 T HA 0.498 4.848 4.350 0.000 0.000 0.307 30 T C -0.104 174.622 174.700 0.042 0.000 1.013 30 T CA -0.703 61.548 62.100 0.251 0.000 0.970 30 T CB -0.775 68.246 68.868 0.255 0.000 0.986 30 T HN 0.266 nan 8.240 nan 0.000 0.536 31 F N 2.269 122.300 119.950 0.135 0.000 2.389 31 F HA 0.582 5.109 4.527 0.000 0.000 0.337 31 F C 1.097 176.918 175.800 0.035 0.000 1.112 31 F CA -0.747 57.282 58.000 0.048 0.000 1.192 31 F CB 1.095 40.093 39.000 -0.003 0.000 1.185 31 F HN 0.505 nan 8.300 nan 0.000 0.552 32 R N 0.800 121.425 120.500 0.208 0.000 2.566 32 R HA 0.465 4.806 4.340 0.000 0.000 0.271 32 R C 0.110 176.476 176.300 0.110 0.000 1.071 32 R CA -0.085 56.094 56.100 0.131 0.000 0.915 32 R CB 1.813 32.169 30.300 0.094 0.000 1.228 32 R HN 0.882 nan 8.270 nan 0.000 0.449 33 G N 1.817 110.664 108.800 0.079 0.000 2.225 33 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 33 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 33 G C 0.809 175.750 174.900 0.068 0.000 1.024 33 G CA 0.855 45.990 45.100 0.058 0.000 0.784 33 G HN 1.726 nan 8.290 nan 0.000 0.507 34 G N -1.388 107.466 108.800 0.090 0.000 2.225 34 G HA2 -0.147 3.813 3.960 0.000 0.000 0.254 34 G HA3 -0.147 3.813 3.960 0.000 0.000 0.254 34 G C 0.461 175.488 174.900 0.211 0.000 0.988 34 G CA 1.258 46.408 45.100 0.083 0.000 0.625 34 G HN 1.870 nan 8.290 nan 0.000 0.527 35 R N -0.192 120.453 120.500 0.241 0.000 2.892 35 R HA 0.805 5.145 4.340 0.000 0.000 0.265 35 R C 0.156 176.538 176.300 0.137 0.000 1.025 35 R CA -1.233 55.002 56.100 0.226 0.000 0.982 35 R CB 1.095 31.449 30.300 0.090 0.000 1.185 35 R HN 0.156 nan 8.270 nan 0.000 0.484 36 L N 1.356 122.507 121.223 -0.120 0.000 2.499 36 L HA 0.072 4.412 4.340 0.000 0.000 0.273 36 L C 0.044 176.835 176.870 -0.132 0.000 1.195 36 L CA 0.187 54.830 54.840 -0.328 0.000 0.882 36 L CB 0.095 41.924 42.059 -0.383 0.000 1.133 36 L HN 0.611 nan 8.230 nan 0.000 0.483 37 D N 5.793 126.140 120.400 -0.087 0.000 2.427 37 D HA 0.218 4.858 4.640 0.000 0.000 0.226 37 D C -1.749 174.566 176.300 0.025 0.000 1.076 37 D CA -1.937 52.061 54.000 -0.004 0.000 0.849 37 D CB 1.901 42.728 40.800 0.045 0.000 1.052 37 D HN 0.228 nan 8.370 nan 0.000 0.515 38 P HA 0.001 nan 4.420 nan 0.000 0.231 38 P C 0.700 178.068 177.300 0.113 0.000 1.168 38 P CA 0.545 63.680 63.100 0.059 0.000 0.779 38 P CB 0.926 32.629 31.700 0.004 0.000 0.844 39 E N 0.217 120.459 120.200 0.070 0.000 2.046 39 E HA -0.038 4.312 4.350 0.000 0.000 0.190 39 E C 2.182 178.815 176.600 0.055 0.000 0.982 39 E CA 0.836 57.268 56.400 0.052 0.000 0.800 39 E CB -1.107 28.612 29.700 0.031 0.000 0.756 39 E HN 0.167 nan 8.360 nan 0.000 0.449 40 L N -0.143 121.126 121.223 0.076 0.000 2.012 40 L HA -0.188 4.153 4.340 0.000 0.000 0.210 40 L C 2.303 179.240 176.870 0.111 0.000 1.073 40 L CA 1.246 56.135 54.840 0.082 0.000 0.748 40 L CB -0.426 41.702 42.059 0.116 0.000 0.891 40 L HN 0.155 nan 8.230 nan 0.000 0.431 41 F N 0.685 120.644 119.950 0.015 0.000 2.102 41 F HA -0.236 4.291 4.527 0.000 0.000 0.298 41 F C 2.449 178.266 175.800 0.027 0.000 1.105 41 F CA 1.406 59.428 58.000 0.037 0.000 1.239 41 F CB -0.222 38.777 39.000 -0.002 0.000 0.991 41 F HN -0.004 nan 8.300 nan 0.000 0.474 42 A N 0.005 122.883 122.820 0.098 0.000 1.898 42 A HA -0.230 4.090 4.320 0.000 0.000 0.216 42 A C 1.980 179.490 177.584 -0.123 0.000 1.181 42 A CA 1.867 53.894 52.037 -0.017 0.000 0.620 42 A CB -1.238 17.789 19.000 0.045 0.000 0.819 42 A HN 0.568 nan 8.150 nan 0.000 0.442 43 N N -0.919 117.705 118.700 -0.128 0.000 2.069 43 N HA -0.249 4.491 4.740 0.000 0.000 0.191 43 N C 1.739 177.046 175.510 -0.339 0.000 1.031 43 N CA 2.163 55.073 53.050 -0.234 0.000 0.852 43 N CB -0.396 37.922 38.487 -0.281 0.000 1.018 43 N HN 0.638 nan 8.380 nan 0.000 0.423 44 H N -0.393 118.430 119.070 -0.411 0.000 2.293 44 H HA 0.001 4.557 4.556 0.000 0.000 0.300 44 H C 1.926 177.110 175.328 -0.239 0.000 1.082 44 H CA 1.980 57.849 56.048 -0.298 0.000 1.308 44 H CB -0.584 29.100 29.762 -0.129 0.000 1.375 44 H HN 0.094 nan 8.280 nan 0.000 0.495 45 V N 0.840 120.471 119.914 -0.472 0.000 2.332 45 V HA -0.266 3.855 4.120 0.000 0.000 0.248 45 V C 2.325 178.241 176.094 -0.296 0.000 1.055 45 V CA 2.364 64.378 62.300 -0.476 0.000 1.038 45 V CB -0.413 31.116 31.823 -0.490 0.000 0.651 45 V HN 0.431 nan 8.190 nan 0.000 0.450 46 K N 0.047 120.313 120.400 -0.225 0.000 2.097 46 K HA -0.179 4.142 4.320 0.000 0.000 0.205 46 K C 2.051 178.575 176.600 -0.126 0.000 1.050 46 K CA 1.589 57.788 56.287 -0.147 0.000 0.938 46 K CB -0.301 32.130 32.500 -0.116 0.000 0.718 46 K HN 0.470 nan 8.250 nan 0.000 0.442 47 N N 1.852 120.468 118.700 -0.140 0.000 2.058 47 N HA -0.173 4.567 4.740 0.000 0.000 0.191 47 N C 1.743 177.220 175.510 -0.055 0.000 1.037 47 N CA 1.711 54.733 53.050 -0.046 0.000 0.848 47 N CB -0.132 38.407 38.487 0.086 0.000 1.021 47 N HN 0.285 nan 8.380 nan 0.000 0.422 48 I N -1.535 118.946 120.570 -0.147 0.000 2.394 48 I HA -0.105 4.065 4.170 0.000 0.000 0.251 48 I C 1.745 177.795 176.117 -0.112 0.000 1.136 48 I CA 1.703 62.918 61.300 -0.141 0.000 1.425 48 I CB -1.171 36.676 38.000 -0.255 0.000 1.079 48 I HN 0.202 nan 8.210 nan 0.000 0.425 49 T N -0.586 113.892 114.554 -0.125 0.000 2.951 49 T HA -0.096 4.254 4.350 0.000 0.000 0.268 49 T C 2.022 176.687 174.700 -0.059 0.000 1.073 49 T CA 1.232 63.280 62.100 -0.087 0.000 1.134 49 T CB -0.705 68.110 68.868 -0.088 0.000 0.884 49 T HN 0.619 nan 8.240 nan 0.000 0.479 50 S N 1.467 117.135 115.700 -0.053 0.000 2.447 50 S HA 0.038 4.508 4.470 0.000 0.000 0.233 50 S C 1.668 176.254 174.600 -0.023 0.000 1.006 50 S CA 0.297 58.478 58.200 -0.032 0.000 0.957 50 S CB -0.419 62.767 63.200 -0.023 0.000 0.773 50 S HN 0.587 nan 8.310 nan 0.000 0.507 51 K N 0.349 120.733 120.400 -0.026 0.000 2.440 51 K HA 0.357 4.677 4.320 0.000 0.000 0.206 51 K C 0.923 177.507 176.600 -0.027 0.000 1.025 51 K CA 0.348 56.624 56.287 -0.019 0.000 1.135 51 K CB 0.578 33.074 32.500 -0.007 0.000 0.856 51 K HN 0.520 nan 8.250 nan 0.000 0.502 52 G N 0.555 109.336 108.800 -0.032 0.000 2.229 52 G HA2 -0.198 3.762 3.960 0.000 0.000 0.189 52 G HA3 -0.198 3.762 3.960 0.000 0.000 0.189 52 G C 0.064 174.950 174.900 -0.024 0.000 1.000 52 G CA -0.546 44.536 45.100 -0.029 0.000 0.663 52 G HN 0.071 nan 8.290 nan 0.000 0.493 53 V N 2.368 122.260 119.914 -0.037 0.000 2.479 53 V HA 0.228 4.348 4.120 0.000 0.000 0.281 53 V C 1.103 177.179 176.094 -0.030 0.000 1.031 53 V CA 0.689 62.967 62.300 -0.036 0.000 1.038 53 V CB 1.320 33.102 31.823 -0.069 0.000 0.981 53 V HN 0.301 nan 8.190 nan 0.000 0.478 54 D N 3.090 123.484 120.400 -0.010 0.000 2.216 54 D HA 0.075 4.716 4.640 0.000 0.000 0.208 54 D C 0.243 176.534 176.300 -0.015 0.000 0.960 54 D CA 1.073 55.071 54.000 -0.003 0.000 0.861 54 D CB 0.849 41.665 40.800 0.027 0.000 0.985 54 D HN 0.388 nan 8.370 nan 0.000 0.493 55 V N 1.174 121.071 119.914 -0.028 0.000 2.760 55 V HA 0.268 4.388 4.120 0.000 0.000 0.309 55 V C -0.268 175.800 176.094 -0.043 0.000 1.077 55 V CA -0.884 61.390 62.300 -0.044 0.000 0.910 55 V CB 3.001 34.779 31.823 -0.076 0.000 1.008 55 V HN -0.270 nan 8.190 nan 0.000 0.424 56 V N 4.381 124.278 119.914 -0.028 0.000 2.370 56 V HA 0.415 4.536 4.120 0.000 0.000 0.279 56 V C -0.673 175.454 176.094 0.055 0.000 1.029 56 V CA -0.373 61.926 62.300 -0.001 0.000 0.870 56 V CB 1.364 33.179 31.823 -0.014 0.000 0.984 56 V HN 0.696 nan 8.190 nan 0.000 0.451 57 F N 6.138 126.022 119.950 -0.110 0.000 2.334 57 F HA 0.712 5.239 4.527 0.000 0.000 0.367 57 F C 0.142 175.910 175.800 -0.053 0.000 1.115 57 F CA -0.910 57.008 58.000 -0.137 0.000 1.116 57 F CB 0.787 39.659 39.000 -0.214 0.000 1.230 57 F HN 0.434 nan 8.300 nan 0.000 0.484 58 V N 4.994 124.722 119.914 -0.310 0.000 2.567 58 V HA 0.671 4.791 4.120 0.000 0.000 0.289 58 V C 0.876 176.720 176.094 -0.417 0.000 1.049 58 V CA -0.343 61.816 62.300 -0.235 0.000 0.969 58 V CB 0.939 32.718 31.823 -0.074 0.000 0.995 58 V HN 1.625 nan 8.190 nan 0.000 0.471 59 A N 3.105 125.782 122.820 -0.237 0.000 2.925 59 A HA 0.042 4.362 4.320 0.000 0.000 0.265 59 A C 1.158 178.627 177.584 -0.192 0.000 1.419 59 A CA 1.180 53.121 52.037 -0.160 0.000 0.807 59 A CB -1.693 17.241 19.000 -0.110 0.000 1.043 59 A HN 2.777 nan 8.150 nan 0.000 0.600 60 G N -1.655 106.967 108.800 -0.297 0.000 2.611 60 G HA2 0.427 4.387 3.960 0.000 0.000 0.273 60 G HA3 0.427 4.387 3.960 0.000 0.000 0.273 60 G C 1.038 176.083 174.900 0.241 0.000 1.305 60 G CA 0.647 45.732 45.100 -0.024 0.000 1.010 60 G HN 0.723 nan 8.290 nan 0.000 0.509 61 T N 0.009 114.849 114.554 0.477 0.000 2.746 61 T HA -0.144 4.206 4.350 0.000 0.000 0.267 61 T C 2.648 177.519 174.700 0.284 0.000 1.039 61 T CA 2.003 64.323 62.100 0.367 0.000 1.142 61 T CB -0.450 68.730 68.868 0.521 0.000 0.866 61 T HN 0.458 nan 8.240 nan 0.000 0.444 62 T N 1.116 115.845 114.554 0.293 0.000 2.803 62 T HA -0.033 4.317 4.350 0.000 0.000 0.269 62 T C 2.007 176.805 174.700 0.163 0.000 1.052 62 T CA 1.221 63.459 62.100 0.230 0.000 1.136 62 T CB -0.525 68.474 68.868 0.218 0.000 0.864 62 T HN 0.524 nan 8.240 nan 0.000 0.467 63 G N 0.549 109.435 108.800 0.143 0.000 3.026 63 G HA2 0.294 4.255 3.960 0.000 0.000 0.208 63 G HA3 0.294 4.255 3.960 0.000 0.000 0.208 63 G C 0.601 175.590 174.900 0.148 0.000 1.169 63 G CA -0.331 44.841 45.100 0.121 0.000 0.788 63 G HN 0.555 nan 8.290 nan 0.000 0.533 64 L N -0.970 120.352 121.223 0.166 0.000 3.865 64 L HA -0.247 4.094 4.340 0.000 0.000 0.408 64 L C 2.264 179.197 176.870 0.104 0.000 1.209 64 L CA -0.050 54.880 54.840 0.150 0.000 0.940 64 L CB -1.873 40.311 42.059 0.208 0.000 1.971 64 L HN 0.357 nan 8.230 nan 0.000 0.899 65 G N 1.119 109.970 108.800 0.085 0.000 2.631 65 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 65 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 65 G C -0.588 174.343 174.900 0.053 0.000 1.214 65 G CA 1.571 46.706 45.100 0.059 0.000 0.785 65 G HN 0.425 nan 8.290 nan 0.000 0.596 66 P HA 0.073 nan 4.420 nan 0.000 0.228 66 P C 1.552 178.878 177.300 0.044 0.000 1.151 66 P CA 1.451 64.556 63.100 0.009 0.000 0.770 66 P CB -0.025 31.544 31.700 -0.219 0.000 0.786 67 A N -1.476 121.363 122.820 0.033 0.000 2.218 67 A HA 0.112 4.432 4.320 0.000 0.000 0.209 67 A C 0.809 178.428 177.584 0.057 0.000 1.168 67 A CA 0.243 52.295 52.037 0.025 0.000 0.804 67 A CB -0.613 18.390 19.000 0.004 0.000 0.834 67 A HN 0.125 nan 8.150 nan 0.000 0.482 68 L N 1.355 122.626 121.223 0.080 0.000 2.307 68 L HA 0.338 4.678 4.340 0.000 0.000 0.282 68 L C 0.808 177.712 176.870 0.057 0.000 1.051 68 L CA -0.660 54.235 54.840 0.091 0.000 0.804 68 L CB 1.658 43.762 42.059 0.076 0.000 1.197 68 L HN 0.329 nan 8.230 nan 0.000 0.431 69 S N 1.801 117.528 115.700 0.045 0.000 2.608 69 S HA 0.097 4.567 4.470 0.000 0.000 0.261 69 S C 0.895 175.497 174.600 0.004 0.000 1.314 69 S CA -0.646 57.567 58.200 0.022 0.000 0.992 69 S CB 0.956 64.163 63.200 0.011 0.000 0.935 69 S HN 0.600 nan 8.310 nan 0.000 0.564 70 L N 0.909 122.127 121.223 -0.007 0.000 2.042 70 L HA -0.139 4.201 4.340 0.000 0.000 0.210 70 L C 2.568 179.397 176.870 -0.069 0.000 1.076 70 L CA 1.902 56.724 54.840 -0.030 0.000 0.749 70 L CB -1.181 40.858 42.059 -0.033 0.000 0.893 70 L HN 0.860 nan 8.230 nan 0.000 0.432 71 Q N -0.616 119.143 119.800 -0.069 0.000 2.119 71 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 71 Q C 2.128 178.074 176.000 -0.089 0.000 0.972 71 Q CA 1.749 57.494 55.803 -0.097 0.000 0.847 71 Q CB -0.152 28.541 28.738 -0.076 0.000 0.903 71 Q HN 0.654 nan 8.270 nan 0.000 0.433 72 E N 0.855 121.021 120.200 -0.056 0.000 2.077 72 E HA -0.177 4.174 4.350 0.000 0.000 0.193 72 E C 1.834 178.377 176.600 -0.095 0.000 0.989 72 E CA 0.944 57.304 56.400 -0.067 0.000 0.800 72 E CB 0.081 29.776 29.700 -0.008 0.000 0.746 72 E HN 0.223 nan 8.360 nan 0.000 0.452 73 K N 0.104 120.463 120.400 -0.067 0.000 2.148 73 K HA -0.072 4.248 4.320 0.000 0.000 0.204 73 K C 2.139 178.705 176.600 -0.057 0.000 1.050 73 K CA 1.043 57.292 56.287 -0.063 0.000 0.942 73 K CB -0.067 32.417 32.500 -0.027 0.000 0.724 73 K HN 0.166 nan 8.250 nan 0.000 0.446 74 M N 0.647 120.193 119.600 -0.091 0.000 2.117 74 M HA -0.175 4.305 4.480 0.000 0.000 0.262 74 M C 1.856 178.149 176.300 -0.011 0.000 1.065 74 M CA 1.688 56.927 55.300 -0.103 0.000 1.114 74 M CB -0.297 32.063 32.600 -0.400 0.000 1.361 74 M HN 0.119 nan 8.290 nan 0.000 0.408 75 E N 0.447 120.597 120.200 -0.084 0.000 2.077 75 E HA -0.223 4.127 4.350 0.000 0.000 0.193 75 E C 1.914 178.418 176.600 -0.159 0.000 0.989 75 E CA 1.151 57.492 56.400 -0.097 0.000 0.800 75 E CB -0.227 29.395 29.700 -0.130 0.000 0.746 75 E HN 0.290 nan 8.360 nan 0.000 0.452 76 L N 0.801 121.893 121.223 -0.219 0.000 2.056 76 L HA -0.131 4.210 4.340 0.000 0.000 0.207 76 L C 2.167 178.910 176.870 -0.213 0.000 1.078 76 L CA 1.808 56.430 54.840 -0.363 0.000 0.749 76 L CB -0.601 41.255 42.059 -0.338 0.000 0.901 76 L HN 0.026 nan 8.230 nan 0.000 0.433 77 T N -0.320 114.195 114.554 -0.065 0.000 2.720 77 T HA -0.181 4.169 4.350 0.000 0.000 0.268 77 T C 1.476 176.185 174.700 0.014 0.000 1.037 77 T CA 1.675 63.782 62.100 0.012 0.000 1.144 77 T CB -0.352 68.595 68.868 0.131 0.000 0.864 77 T HN 0.410 nan 8.240 nan 0.000 0.444 78 D N 1.145 121.571 120.400 0.042 0.000 2.097 78 D HA -0.001 4.640 4.640 0.000 0.000 0.195 78 D C 2.386 178.692 176.300 0.010 0.000 0.989 78 D CA 1.264 55.280 54.000 0.027 0.000 0.827 78 D CB -0.495 40.338 40.800 0.055 0.000 0.966 78 D HN 0.404 nan 8.370 nan 0.000 0.456 79 A N 1.050 123.851 122.820 -0.032 0.000 1.902 79 A HA -0.034 4.286 4.320 0.000 0.000 0.217 79 A C 2.301 180.021 177.584 0.226 0.000 1.181 79 A CA 2.247 54.307 52.037 0.038 0.000 0.623 79 A CB -0.668 18.234 19.000 -0.164 0.000 0.818 79 A HN 0.240 nan 8.150 nan 0.000 0.443 80 A N -0.227 122.727 122.820 0.223 0.000 1.855 80 A HA -0.085 4.235 4.320 0.000 0.000 0.215 80 A C 2.447 180.104 177.584 0.122 0.000 1.191 80 A CA 2.518 54.741 52.037 0.310 0.000 0.613 80 A CB -1.462 17.672 19.000 0.224 0.000 0.829 80 A HN 0.779 nan 8.150 nan 0.000 0.442 81 T N -1.461 113.126 114.554 0.055 0.000 2.962 81 T HA -0.119 4.231 4.350 0.000 0.000 0.270 81 T C 1.845 176.551 174.700 0.011 0.000 1.088 81 T CA 1.838 63.945 62.100 0.011 0.000 1.127 81 T CB -0.640 68.211 68.868 -0.028 0.000 0.883 81 T HN 0.664 nan 8.240 nan 0.000 0.493 82 S N 0.895 116.613 115.700 0.029 0.000 2.496 82 S HA 0.469 4.940 4.470 0.000 0.000 0.224 82 S C 2.131 176.745 174.600 0.024 0.000 0.996 82 S CA 0.165 58.377 58.200 0.021 0.000 0.927 82 S CB -0.277 62.935 63.200 0.020 0.000 0.774 82 S HN 0.674 nan 8.310 nan 0.000 0.524 83 A N 0.752 123.597 122.820 0.042 0.000 2.115 83 A HA 0.801 5.121 4.320 0.000 0.000 0.211 83 A C 0.997 178.568 177.584 -0.022 0.000 1.169 83 A CA 0.438 52.480 52.037 0.008 0.000 0.787 83 A CB -0.110 18.895 19.000 0.008 0.000 0.858 83 A HN 0.838 nan 8.150 nan 0.000 0.474 84 A N -0.844 121.969 122.820 -0.011 0.000 2.435 84 A HA 0.635 4.955 4.320 0.000 0.000 0.304 84 A C 0.586 178.159 177.584 -0.019 0.000 1.064 84 A CA -0.690 51.331 52.037 -0.027 0.000 0.727 84 A CB 0.888 19.867 19.000 -0.035 0.000 1.284 84 A HN 0.135 nan 8.150 nan 0.000 0.415 85 R N 0.477 120.964 120.500 -0.022 0.000 2.193 85 R HA 0.045 4.386 4.340 0.000 0.000 0.213 85 R C -0.198 176.091 176.300 -0.018 0.000 1.055 85 R CA 0.755 56.844 56.100 -0.018 0.000 0.995 85 R CB 0.043 30.333 30.300 -0.016 0.000 0.893 85 R HN 0.618 nan 8.270 nan 0.000 0.459 86 R N 0.856 121.344 120.500 -0.021 0.000 2.451 86 R HA 0.456 4.797 4.340 0.000 0.000 0.307 86 R C -1.232 175.050 176.300 -0.030 0.000 0.965 86 R CA -0.400 55.686 56.100 -0.023 0.000 0.865 86 R CB 2.526 32.815 30.300 -0.018 0.000 1.174 86 R HN -0.192 nan 8.270 nan 0.000 0.455 87 V N 5.341 125.234 119.914 -0.035 0.000 2.686 87 V HA 0.494 4.614 4.120 0.000 0.000 0.306 87 V C -0.362 175.699 176.094 -0.055 0.000 1.065 87 V CA -0.700 61.581 62.300 -0.031 0.000 0.894 87 V CB 2.451 34.265 31.823 -0.015 0.000 1.004 87 V HN 0.635 nan 8.190 nan 0.000 0.424 88 I N 4.412 124.953 120.570 -0.048 0.000 2.433 88 I HA 0.554 4.724 4.170 0.000 0.000 0.292 88 I C -0.670 175.418 176.117 -0.049 0.000 1.001 88 I CA -0.947 60.312 61.300 -0.068 0.000 1.119 88 I CB 2.179 40.106 38.000 -0.122 0.000 1.289 88 I HN 0.267 nan 8.210 nan 0.000 0.438 89 V N 5.088 124.960 119.914 -0.070 0.000 2.398 89 V HA 0.238 4.358 4.120 0.000 0.000 0.286 89 V C -0.057 175.979 176.094 -0.096 0.000 1.026 89 V CA -0.724 61.509 62.300 -0.112 0.000 0.868 89 V CB 1.534 33.331 31.823 -0.044 0.000 0.982 89 V HN 0.739 nan 8.190 nan 0.000 0.443 90 Q N 4.226 123.878 119.800 -0.247 0.000 2.293 90 Q HA 0.309 4.649 4.340 0.000 0.000 0.263 90 Q C 0.177 176.195 176.000 0.030 0.000 1.002 90 Q CA 0.053 55.797 55.803 -0.098 0.000 0.910 90 Q CB 1.476 30.054 28.738 -0.267 0.000 1.185 90 Q HN 0.741 nan 8.270 nan 0.000 0.401 91 V N 1.211 121.203 119.914 0.131 0.000 3.528 91 V HA 0.611 4.732 4.120 0.000 0.000 0.294 91 V C 0.652 176.856 176.094 0.183 0.000 1.404 91 V CA 0.040 62.415 62.300 0.125 0.000 1.065 91 V CB -0.371 31.515 31.823 0.104 0.000 0.904 91 V HN 0.756 nan 8.190 nan 0.000 0.435 92 A N 0.905 123.879 122.820 0.257 0.000 2.531 92 A HA 0.594 4.914 4.320 0.000 0.000 0.236 92 A C 0.330 178.072 177.584 0.263 0.000 1.062 92 A CA 1.097 53.328 52.037 0.323 0.000 0.760 92 A CB 0.252 19.496 19.000 0.406 0.000 0.995 92 A HN 0.975 nan 8.150 nan 0.000 0.501 93 S N 0.808 116.627 115.700 0.199 0.000 2.541 93 S HA 0.485 4.955 4.470 0.000 0.000 0.271 93 S C 0.243 174.825 174.600 -0.029 0.000 1.133 93 S CA -0.708 57.561 58.200 0.114 0.000 0.876 93 S CB 0.850 64.108 63.200 0.097 0.000 1.105 93 S HN 0.615 nan 8.310 nan 0.000 0.470 94 L N 2.437 123.606 121.223 -0.090 0.000 2.627 94 L HA 0.246 4.586 4.340 0.000 0.000 0.233 94 L C 0.602 177.450 176.870 -0.038 0.000 1.144 94 L CA 0.203 54.964 54.840 -0.131 0.000 0.892 94 L CB -0.417 41.579 42.059 -0.104 0.000 1.039 94 L HN 0.478 nan 8.230 nan 0.000 0.442 95 N N 0.573 119.271 118.700 -0.004 0.000 2.511 95 N HA 0.274 5.014 4.740 0.000 0.000 0.249 95 N C 0.620 176.158 175.510 0.045 0.000 0.971 95 N CA 0.025 53.080 53.050 0.009 0.000 0.938 95 N CB 1.816 40.309 38.487 0.011 0.000 1.131 95 N HN 0.027 nan 8.380 nan 0.000 0.505 96 A N 3.110 125.970 122.820 0.067 0.000 2.019 96 A HA -0.118 4.202 4.320 0.000 0.000 0.219 96 A C 1.471 179.108 177.584 0.087 0.000 1.164 96 A CA 1.211 53.345 52.037 0.162 0.000 0.644 96 A CB -0.163 18.965 19.000 0.213 0.000 0.805 96 A HN 0.697 nan 8.150 nan 0.000 0.449 97 D N 0.023 120.449 120.400 0.044 0.000 2.182 97 D HA -0.149 4.491 4.640 0.000 0.000 0.201 97 D C 1.786 178.100 176.300 0.023 0.000 0.986 97 D CA 1.371 55.384 54.000 0.022 0.000 0.847 97 D CB -0.285 40.522 40.800 0.012 0.000 0.942 97 D HN 0.664 nan 8.370 nan 0.000 0.467 98 E N 0.553 120.773 120.200 0.034 0.000 2.150 98 E HA -0.079 4.271 4.350 0.000 0.000 0.193 98 E C 2.110 178.737 176.600 0.045 0.000 0.985 98 E CA 0.730 57.148 56.400 0.031 0.000 0.814 98 E CB 0.034 29.753 29.700 0.031 0.000 0.752 98 E HN 0.182 nan 8.360 nan 0.000 0.466 99 A N 1.346 124.210 122.820 0.073 0.000 1.873 99 A HA -0.165 4.155 4.320 0.000 0.000 0.215 99 A C 2.175 179.771 177.584 0.020 0.000 1.186 99 A CA 1.022 53.106 52.037 0.077 0.000 0.616 99 A CB -0.553 18.534 19.000 0.145 0.000 0.823 99 A HN 0.112 nan 8.150 nan 0.000 0.442 100 I N -0.137 120.428 120.570 -0.008 0.000 2.163 100 I HA -0.304 3.866 4.170 0.000 0.000 0.243 100 I C 2.991 179.118 176.117 0.016 0.000 1.085 100 I CA 1.175 62.465 61.300 -0.015 0.000 1.347 100 I CB -0.335 37.651 38.000 -0.023 0.000 1.044 100 I HN 0.356 nan 8.210 nan 0.000 0.408 101 A N 0.478 123.311 122.820 0.021 0.000 1.908 101 A HA -0.227 4.093 4.320 0.000 0.000 0.218 101 A C 2.254 179.874 177.584 0.059 0.000 1.181 101 A CA 1.754 53.809 52.037 0.030 0.000 0.627 101 A CB -0.836 18.169 19.000 0.008 0.000 0.818 101 A HN 0.404 nan 8.150 nan 0.000 0.445 102 L N -0.490 120.764 121.223 0.053 0.000 2.109 102 L HA 0.060 4.400 4.340 0.000 0.000 0.207 102 L C 2.630 179.569 176.870 0.115 0.000 1.086 102 L CA 1.939 56.832 54.840 0.088 0.000 0.760 102 L CB -0.714 41.380 42.059 0.058 0.000 0.910 102 L HN 0.330 nan 8.230 nan 0.000 0.437 103 A N -0.257 122.607 122.820 0.074 0.000 1.908 103 A HA -0.257 4.063 4.320 0.000 0.000 0.218 103 A C 2.312 179.933 177.584 0.062 0.000 1.181 103 A CA 2.129 54.202 52.037 0.061 0.000 0.627 103 A CB -0.518 18.505 19.000 0.038 0.000 0.818 103 A HN 0.530 nan 8.150 nan 0.000 0.445 104 K N -1.928 118.513 120.400 0.068 0.000 2.057 104 K HA -0.149 4.171 4.320 0.000 0.000 0.207 104 K C 2.003 178.653 176.600 0.082 0.000 1.049 104 K CA 1.597 57.922 56.287 0.062 0.000 0.931 104 K CB -0.391 32.145 32.500 0.059 0.000 0.714 104 K HN 0.570 nan 8.250 nan 0.000 0.440 105 Y N 1.745 122.042 120.300 -0.005 0.000 2.128 105 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 105 Y C 2.319 178.213 175.900 -0.011 0.000 1.154 105 Y CA 1.455 59.549 58.100 -0.009 0.000 1.149 105 Y CB -0.509 37.944 38.460 -0.012 0.000 0.976 105 Y HN 0.060 nan 8.280 nan 0.000 0.505 106 A N 0.044 122.887 122.820 0.038 0.000 1.883 106 A HA -0.284 4.036 4.320 0.000 0.000 0.217 106 A C 2.248 179.778 177.584 -0.091 0.000 1.186 106 A CA 1.999 54.009 52.037 -0.046 0.000 0.624 106 A CB -1.028 17.984 19.000 0.020 0.000 0.822 106 A HN 0.654 nan 8.150 nan 0.000 0.444 107 E N 0.312 120.483 120.200 -0.048 0.000 2.085 107 E HA -0.207 4.143 4.350 0.000 0.000 0.194 107 E C 2.147 178.698 176.600 -0.081 0.000 0.994 107 E CA 1.738 58.111 56.400 -0.045 0.000 0.801 107 E CB -0.147 29.546 29.700 -0.012 0.000 0.743 107 E HN 0.750 nan 8.360 nan 0.000 0.453 108 S N -0.075 115.552 115.700 -0.122 0.000 2.428 108 S HA -0.033 4.438 4.470 0.000 0.000 0.230 108 S C 1.745 176.229 174.600 -0.194 0.000 1.014 108 S CA 0.292 58.406 58.200 -0.143 0.000 0.957 108 S CB -0.062 63.048 63.200 -0.149 0.000 0.784 108 S HN 0.157 nan 8.310 nan 0.000 0.499 109 R N 1.138 121.472 120.500 -0.277 0.000 2.313 109 R HA 0.239 4.580 4.340 0.000 0.000 0.199 109 R C 1.546 177.766 176.300 -0.134 0.000 0.958 109 R CA 0.590 56.543 56.100 -0.246 0.000 1.047 109 R CB -0.900 29.192 30.300 -0.346 0.000 0.955 109 R HN 0.699 nan 8.270 nan 0.000 0.481 110 G N 0.335 109.074 108.800 -0.102 0.000 2.132 110 G HA2 -0.285 3.675 3.960 0.000 0.000 0.234 110 G HA3 -0.285 3.675 3.960 0.000 0.000 0.234 110 G C 0.308 175.177 174.900 -0.050 0.000 0.989 110 G CA 0.099 45.161 45.100 -0.063 0.000 0.676 110 G HN 0.552 nan 8.290 nan 0.000 0.522 111 A N 0.390 123.175 122.820 -0.057 0.000 2.531 111 A HA 0.528 4.848 4.320 0.000 0.000 0.236 111 A C 1.352 178.914 177.584 -0.037 0.000 1.062 111 A CA 1.196 53.205 52.037 -0.047 0.000 0.760 111 A CB 0.212 19.184 19.000 -0.046 0.000 0.995 111 A HN 1.180 nan 8.150 nan 0.000 0.501 112 E N 1.609 121.785 120.200 -0.041 0.000 2.371 112 E HA 0.351 4.702 4.350 0.000 0.000 0.194 112 E C 0.455 177.039 176.600 -0.027 0.000 1.012 112 E CA 0.834 57.218 56.400 -0.026 0.000 0.860 112 E CB 0.043 29.730 29.700 -0.020 0.000 0.811 112 E HN 0.895 nan 8.360 nan 0.000 0.502 113 A N 0.349 123.123 122.820 -0.077 0.000 2.601 113 A HA 0.541 4.861 4.320 0.000 0.000 0.291 113 A C -0.918 176.615 177.584 -0.084 0.000 1.075 113 A CA -0.415 51.569 52.037 -0.088 0.000 0.671 113 A CB 1.607 20.429 19.000 -0.297 0.000 1.277 113 A HN 0.374 nan 8.150 nan 0.000 0.417 114 V N -2.143 117.769 119.914 -0.003 0.000 2.919 114 V HA 1.021 5.141 4.120 0.000 0.000 0.316 114 V C 0.114 176.282 176.094 0.124 0.000 1.077 114 V CA -0.256 62.068 62.300 0.040 0.000 0.977 114 V CB 1.194 33.062 31.823 0.075 0.000 1.039 114 V HN 2.308 nan 8.190 nan 0.000 0.441 115 A N 1.645 124.585 122.820 0.201 0.000 2.423 115 A HA 0.942 5.262 4.320 0.000 0.000 0.304 115 A C -0.423 177.407 177.584 0.410 0.000 1.104 115 A CA -0.427 51.836 52.037 0.377 0.000 0.757 115 A CB 2.009 21.310 19.000 0.502 0.000 1.313 115 A HN 1.511 nan 8.150 nan 0.000 0.423 116 S N 0.383 116.407 115.700 0.540 0.000 2.548 116 S HA 0.579 5.049 4.470 0.000 0.000 0.276 116 S C -0.659 174.325 174.600 0.640 0.000 1.129 116 S CA -0.588 57.935 58.200 0.539 0.000 0.931 116 S CB 0.492 63.948 63.200 0.426 0.000 1.068 116 S HN 0.679 nan 8.310 nan 0.000 0.480 117 L N 4.333 125.857 121.223 0.502 0.000 2.499 117 L HA 0.227 4.567 4.340 0.000 0.000 0.281 117 L C -1.966 175.154 176.870 0.417 0.000 1.234 117 L CA -1.278 53.762 54.840 0.334 0.000 0.839 117 L CB -0.060 42.112 42.059 0.187 0.000 1.104 117 L HN 0.479 nan 8.230 nan 0.000 0.500 118 P HA 0.122 nan 4.420 nan 0.000 0.272 118 P C -2.496 174.823 177.300 0.032 0.000 1.230 118 P CA -1.236 62.070 63.100 0.344 0.000 0.788 118 P CB -0.152 31.778 31.700 0.383 0.000 0.949 119 P HA -0.056 nan 4.420 nan 0.000 0.260 119 P C -0.819 176.445 177.300 -0.060 0.000 1.172 119 P CA 0.949 63.845 63.100 -0.341 0.000 0.760 119 P CB -0.292 31.206 31.700 -0.338 0.000 0.773 120 Y N 2.209 122.502 120.300 -0.011 0.000 2.772 120 Y HA 0.484 5.034 4.550 0.000 0.000 0.324 120 Y C 1.442 177.376 175.900 0.056 0.000 1.169 120 Y CA -1.229 56.875 58.100 0.007 0.000 1.198 120 Y CB -0.201 38.244 38.460 -0.024 0.000 1.402 120 Y HN 0.431 nan 8.280 nan 0.000 0.577 121 Y N -0.716 119.628 120.300 0.073 0.000 2.729 121 Y HA -0.392 4.158 4.550 0.000 0.000 0.483 121 Y C -0.352 175.395 175.900 -0.254 0.000 1.111 121 Y CA 1.151 59.141 58.100 -0.183 0.000 2.927 121 Y CB -1.797 36.404 38.460 -0.433 0.000 0.984 121 Y HN 0.552 nan 8.280 nan 0.000 0.571 122 F N 5.043 124.915 119.950 -0.131 0.000 2.541 122 F HA 0.336 4.863 4.527 0.000 0.000 0.378 122 F C -1.730 173.965 175.800 -0.175 0.000 1.068 122 F CA -1.427 56.472 58.000 -0.168 0.000 1.199 122 F CB -0.161 38.827 39.000 -0.020 0.000 1.091 122 F HN -0.093 nan 8.300 nan 0.000 0.555 123 P HA 0.256 nan 4.420 nan 0.000 0.278 123 P C -0.493 176.817 177.300 0.018 0.000 1.238 123 P CA -0.479 62.595 63.100 -0.044 0.000 0.794 123 P CB 0.644 32.294 31.700 -0.082 0.000 0.955 124 R N -0.079 120.428 120.500 0.013 0.000 3.531 124 R HA -0.150 4.190 4.340 0.000 0.000 0.280 124 R C -0.155 176.157 176.300 0.021 0.000 1.130 124 R CA 0.032 56.142 56.100 0.017 0.000 0.757 124 R CB -2.324 27.982 30.300 0.009 0.000 1.218 124 R HN 0.480 nan 8.270 nan 0.000 0.454 125 L N 0.746 121.987 121.223 0.030 0.000 2.482 125 L HA 0.069 4.409 4.340 0.000 0.000 0.273 125 L C 1.495 178.376 176.870 0.019 0.000 1.228 125 L CA 0.427 55.275 54.840 0.013 0.000 0.827 125 L CB 0.487 42.553 42.059 0.013 0.000 1.099 125 L HN 0.285 nan 8.230 nan 0.000 0.494 126 S N -0.026 115.683 115.700 0.014 0.000 2.617 126 S HA 0.145 4.615 4.470 0.000 0.000 0.269 126 S C 0.730 175.354 174.600 0.041 0.000 1.292 126 S CA -0.748 57.466 58.200 0.023 0.000 1.010 126 S CB 1.346 64.555 63.200 0.016 0.000 0.944 126 S HN 0.659 nan 8.310 nan 0.000 0.536 127 E N 0.713 120.939 120.200 0.044 0.000 2.118 127 E HA -0.217 4.134 4.350 0.000 0.000 0.195 127 E C 2.165 178.807 176.600 0.070 0.000 0.992 127 E CA 1.111 57.547 56.400 0.059 0.000 0.804 127 E CB -0.158 29.570 29.700 0.046 0.000 0.741 127 E HN 0.694 nan 8.360 nan 0.000 0.458 128 R N 1.022 121.554 120.500 0.053 0.000 2.081 128 R HA -0.202 4.138 4.340 0.000 0.000 0.235 128 R C 2.200 178.541 176.300 0.068 0.000 1.131 128 R CA 1.642 57.775 56.100 0.055 0.000 0.960 128 R CB 0.018 30.340 30.300 0.037 0.000 0.856 128 R HN 0.225 nan 8.270 nan 0.000 0.436 129 Q N -0.044 119.789 119.800 0.056 0.000 2.050 129 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 129 Q C 2.117 178.179 176.000 0.104 0.000 0.980 129 Q CA 1.340 57.176 55.803 0.055 0.000 0.840 129 Q CB -0.023 28.722 28.738 0.012 0.000 0.898 129 Q HN 0.332 nan 8.270 nan 0.000 0.424 130 I N 0.786 121.431 120.570 0.126 0.000 2.226 130 I HA -0.242 3.928 4.170 0.000 0.000 0.245 130 I C 2.334 178.657 176.117 0.343 0.000 1.100 130 I CA 1.449 62.883 61.300 0.223 0.000 1.374 130 I CB -1.666 36.473 38.000 0.232 0.000 1.057 130 I HN 0.137 nan 8.210 nan 0.000 0.413 131 A N 0.766 123.734 122.820 0.246 0.000 1.898 131 A HA -0.243 4.077 4.320 0.000 0.000 0.216 131 A C 2.478 180.191 177.584 0.216 0.000 1.181 131 A CA 1.904 54.084 52.037 0.238 0.000 0.620 131 A CB -0.586 18.498 19.000 0.141 0.000 0.819 131 A HN 0.407 nan 8.150 nan 0.000 0.442 132 K N -1.680 118.815 120.400 0.158 0.000 2.032 132 K HA -0.232 4.088 4.320 0.000 0.000 0.209 132 K C 1.918 178.587 176.600 0.116 0.000 1.048 132 K CA 1.828 58.184 56.287 0.114 0.000 0.927 132 K CB -0.458 32.092 32.500 0.083 0.000 0.712 132 K HN 0.482 nan 8.250 nan 0.000 0.441 133 Y N 0.538 120.844 120.300 0.011 0.000 2.040 133 Y HA -0.303 4.247 4.550 0.000 0.000 0.275 133 Y C 1.747 177.585 175.900 -0.103 0.000 1.171 133 Y CA 2.232 60.278 58.100 -0.090 0.000 1.123 133 Y CB -0.600 37.738 38.460 -0.202 0.000 0.963 133 Y HN 0.056 nan 8.280 nan 0.000 0.493 134 F N -0.027 119.958 119.950 0.059 0.000 2.186 134 F HA -0.114 4.413 4.527 0.000 0.000 0.299 134 F C 2.516 178.287 175.800 -0.048 0.000 1.090 134 F CA 1.781 59.766 58.000 -0.025 0.000 1.307 134 F CB -0.539 38.532 39.000 0.117 0.000 1.019 134 F HN -0.079 nan 8.300 nan 0.000 0.489 135 R N 0.081 120.677 120.500 0.160 0.000 2.092 135 R HA -0.143 4.198 4.340 0.000 0.000 0.231 135 R C 1.737 178.050 176.300 0.023 0.000 1.119 135 R CA 1.518 57.672 56.100 0.090 0.000 0.970 135 R CB -0.486 29.865 30.300 0.085 0.000 0.864 135 R HN 0.173 nan 8.270 nan 0.000 0.440 136 D N 0.534 120.918 120.400 -0.026 0.000 2.144 136 D HA -0.148 4.492 4.640 0.000 0.000 0.199 136 D C 1.720 177.964 176.300 -0.093 0.000 0.984 136 D CA 0.883 54.846 54.000 -0.061 0.000 0.834 136 D CB -0.097 40.653 40.800 -0.083 0.000 0.955 136 D HN 0.007 nan 8.370 nan 0.000 0.465 137 L N 0.459 121.578 121.223 -0.172 0.000 2.017 137 L HA -0.144 4.196 4.340 0.000 0.000 0.208 137 L C 2.369 179.227 176.870 -0.020 0.000 1.073 137 L CA 1.265 56.020 54.840 -0.141 0.000 0.745 137 L CB -0.709 41.214 42.059 -0.227 0.000 0.894 137 L HN 0.131 nan 8.230 nan 0.000 0.432 138 c N -1.539 117.077 118.600 0.027 0.000 2.413 138 c HA -0.135 4.435 4.570 0.000 0.000 0.277 138 c C 2.864 176.976 174.090 0.035 0.000 1.265 138 c CA 1.138 57.501 56.329 0.056 0.000 1.752 138 c CB -1.101 41.455 42.510 0.076 0.000 1.998 138 c HN 0.543 nan 8.230 nan 0.000 0.489 139 S N 0.670 116.382 115.700 0.020 0.000 2.453 139 S HA -0.006 4.464 4.470 0.000 0.000 0.231 139 S C 2.046 176.653 174.600 0.012 0.000 1.005 139 S CA 1.013 59.223 58.200 0.016 0.000 0.949 139 S CB -0.248 62.958 63.200 0.010 0.000 0.774 139 S HN 0.730 nan 8.310 nan 0.000 0.510 140 A N 1.061 123.884 122.820 0.005 0.000 2.066 140 A HA 0.287 4.607 4.320 0.000 0.000 0.218 140 A C 1.042 178.636 177.584 0.016 0.000 1.157 140 A CA 0.826 52.867 52.037 0.005 0.000 0.670 140 A CB -0.233 18.763 19.000 -0.007 0.000 0.804 140 A HN 0.451 nan 8.150 nan 0.000 0.453 141 V N -5.231 114.697 119.914 0.024 0.000 3.160 141 V HA 0.682 4.802 4.120 0.000 0.000 0.310 141 V C 0.463 176.577 176.094 0.034 0.000 1.181 141 V CA 0.063 62.381 62.300 0.029 0.000 1.047 141 V CB 1.439 33.284 31.823 0.036 0.000 1.068 141 V HN -0.025 nan 8.190 nan 0.000 0.441 142 S N 1.064 116.784 115.700 0.032 0.000 2.475 142 S HA 0.341 4.811 4.470 0.000 0.000 0.224 142 S C 0.878 175.506 174.600 0.046 0.000 1.042 142 S CA 0.630 58.851 58.200 0.035 0.000 0.935 142 S CB -0.274 62.941 63.200 0.025 0.000 0.801 142 S HN 0.859 nan 8.310 nan 0.000 0.509 143 I N 0.958 121.556 120.570 0.047 0.000 2.938 143 I HA 0.298 4.468 4.170 0.000 0.000 0.285 143 I C -2.870 173.306 176.117 0.097 0.000 1.182 143 I CA -2.219 59.118 61.300 0.061 0.000 1.388 143 I CB -0.381 37.645 38.000 0.043 0.000 1.390 143 I HN -0.157 nan 8.210 nan 0.000 0.600 144 P HA 0.103 nan 4.420 nan 0.000 0.265 144 P C -0.748 176.718 177.300 0.276 0.000 1.193 144 P CA -0.094 63.135 63.100 0.215 0.000 0.765 144 P CB 0.705 32.599 31.700 0.323 0.000 0.823 145 V N 4.973 125.049 119.914 0.270 0.000 2.394 145 V HA 0.312 4.432 4.120 0.000 0.000 0.282 145 V C -0.066 176.284 176.094 0.428 0.000 1.031 145 V CA -0.247 62.242 62.300 0.315 0.000 0.881 145 V CB 0.216 32.175 31.823 0.226 0.000 0.982 145 V HN 0.336 nan 8.190 nan 0.000 0.451 146 F N 4.377 124.412 119.950 0.141 0.000 2.422 146 F HA 0.538 5.065 4.527 0.000 0.000 0.333 146 F C 0.065 175.973 175.800 0.181 0.000 1.095 146 F CA -1.299 56.773 58.000 0.119 0.000 1.038 146 F CB 1.602 40.659 39.000 0.095 0.000 1.156 146 F HN 0.325 nan 8.300 nan 0.000 0.483 147 L N 5.138 126.473 121.223 0.186 0.000 2.360 147 L HA 0.232 4.572 4.340 0.000 0.000 0.276 147 L C -1.295 175.751 176.870 0.294 0.000 1.121 147 L CA -0.226 54.711 54.840 0.162 0.000 0.845 147 L CB 0.050 42.023 42.059 -0.144 0.000 1.143 147 L HN 0.481 nan 8.230 nan 0.000 0.452 148 Y N 6.291 126.759 120.300 0.280 0.000 2.491 148 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 148 Y C -0.571 175.481 175.900 0.253 0.000 0.969 148 Y CA -1.206 57.044 58.100 0.250 0.000 1.241 148 Y CB 0.297 38.984 38.460 0.379 0.000 1.105 148 Y HN 0.797 nan 8.280 nan 0.000 0.503 149 N N 5.105 123.951 118.700 0.242 0.000 2.421 149 N HA 0.183 4.923 4.740 0.000 0.000 0.285 149 N C -2.036 173.549 175.510 0.125 0.000 1.027 149 N CA -0.142 52.999 53.050 0.151 0.000 0.918 149 N CB 0.774 39.380 38.487 0.200 0.000 1.152 149 N HN 0.623 nan 8.380 nan 0.000 0.485 150 Y N 6.135 126.379 120.300 -0.094 0.000 2.583 150 Y HA 0.348 4.899 4.550 0.000 0.000 0.303 150 Y C -2.322 173.536 175.900 -0.070 0.000 1.108 150 Y CA -2.052 55.986 58.100 -0.103 0.000 1.252 150 Y CB 0.662 38.975 38.460 -0.246 0.000 1.114 150 Y HN 0.498 nan 8.280 nan 0.000 0.594 151 P HA -0.140 nan 4.420 nan 0.000 0.216 151 P C 1.531 178.846 177.300 0.025 0.000 1.150 151 P CA 2.386 65.529 63.100 0.072 0.000 0.837 151 P CB 0.254 31.966 31.700 0.021 0.000 0.786 152 A N -0.284 122.586 122.820 0.083 0.000 1.972 152 A HA -0.080 4.240 4.320 0.000 0.000 0.219 152 A C 2.261 179.731 177.584 -0.191 0.000 1.169 152 A CA 2.142 54.176 52.037 -0.005 0.000 0.635 152 A CB -1.350 17.718 19.000 0.114 0.000 0.810 152 A HN 0.245 nan 8.150 nan 0.000 0.446 153 A N -1.216 121.308 122.820 -0.492 0.000 1.924 153 A HA 0.261 4.582 4.320 0.000 0.000 0.211 153 A C 2.090 179.488 177.584 -0.309 0.000 1.198 153 A CA 1.154 52.848 52.037 -0.572 0.000 0.657 153 A CB -0.462 17.851 19.000 -1.145 0.000 0.852 153 A HN 0.301 nan 8.150 nan 0.000 0.454 154 V N -0.669 119.108 119.914 -0.229 0.000 2.591 154 V HA 0.154 4.274 4.120 0.000 0.000 0.249 154 V C 2.069 178.160 176.094 -0.004 0.000 1.053 154 V CA 1.602 63.868 62.300 -0.056 0.000 1.068 154 V CB -0.759 31.066 31.823 0.003 0.000 0.689 154 V HN 1.099 nan 8.190 nan 0.000 0.462 155 G N 1.096 109.876 108.800 -0.034 0.000 2.175 155 G HA2 -0.257 3.704 3.960 0.000 0.000 0.244 155 G HA3 -0.257 3.704 3.960 0.000 0.000 0.244 155 G C 0.283 175.181 174.900 -0.003 0.000 0.982 155 G CA 0.320 45.401 45.100 -0.032 0.000 0.641 155 G HN 0.763 nan 8.290 nan 0.000 0.527 156 R N -0.803 119.713 120.500 0.026 0.000 2.781 156 R HA 0.733 5.074 4.340 0.000 0.000 0.269 156 R C -2.110 174.233 176.300 0.071 0.000 1.025 156 R CA -0.908 55.220 56.100 0.048 0.000 0.914 156 R CB 1.163 31.501 30.300 0.063 0.000 1.236 156 R HN 0.061 nan 8.270 nan 0.000 0.465 157 D N 0.552 121.002 120.400 0.084 0.000 2.362 157 D HA 0.354 4.994 4.640 0.000 0.000 0.247 157 D C -1.237 175.147 176.300 0.140 0.000 1.050 157 D CA -0.712 53.361 54.000 0.121 0.000 0.839 157 D CB 2.343 43.213 40.800 0.116 0.000 1.283 157 D HN 0.349 nan 8.370 nan 0.000 0.477 158 V N 4.914 124.934 119.914 0.177 0.000 2.257 158 V HA 0.228 4.348 4.120 0.000 0.000 0.269 158 V C 0.032 176.238 176.094 0.186 0.000 1.040 158 V CA -0.822 61.559 62.300 0.135 0.000 0.813 158 V CB 0.529 32.400 31.823 0.080 0.000 1.065 158 V HN 0.612 nan 8.190 nan 0.000 0.457 159 D N 4.248 124.686 120.400 0.064 0.000 2.414 159 D HA 0.324 4.965 4.640 0.000 0.000 0.251 159 D C 1.411 177.491 176.300 -0.367 0.000 1.252 159 D CA 0.074 53.971 54.000 -0.172 0.000 0.999 159 D CB 1.189 41.851 40.800 -0.229 0.000 1.093 159 D HN 0.308 nan 8.370 nan 0.000 0.515 160 A N -0.047 122.239 122.820 -0.890 0.000 1.908 160 A HA -0.241 4.079 4.320 0.000 0.000 0.218 160 A C 2.253 179.436 177.584 -0.668 0.000 1.181 160 A CA 2.319 53.872 52.037 -0.807 0.000 0.627 160 A CB -0.825 17.637 19.000 -0.896 0.000 0.818 160 A HN 0.670 nan 8.150 nan 0.000 0.445 161 R N -0.473 119.478 120.500 -0.916 0.000 2.073 161 R HA -0.085 4.255 4.340 0.000 0.000 0.234 161 R C 2.324 178.459 176.300 -0.275 0.000 1.134 161 R CA 1.578 57.240 56.100 -0.729 0.000 0.952 161 R CB -0.472 29.477 30.300 -0.586 0.000 0.850 161 R HN 0.424 nan 8.270 nan 0.000 0.433 162 A N 0.685 123.383 122.820 -0.203 0.000 1.908 162 A HA -0.133 4.187 4.320 0.000 0.000 0.218 162 A C 2.379 179.922 177.584 -0.069 0.000 1.181 162 A CA 1.791 53.774 52.037 -0.090 0.000 0.627 162 A CB -0.910 18.059 19.000 -0.051 0.000 0.818 162 A HN 0.567 nan 8.150 nan 0.000 0.445 163 A N -0.285 122.495 122.820 -0.067 0.000 1.902 163 A HA -0.188 4.133 4.320 0.000 0.000 0.217 163 A C 2.149 179.715 177.584 -0.029 0.000 1.181 163 A CA 2.046 54.057 52.037 -0.043 0.000 0.623 163 A CB -0.463 18.588 19.000 0.085 0.000 0.818 163 A HN 0.574 nan 8.150 nan 0.000 0.443 164 K N -0.158 120.232 120.400 -0.016 0.000 2.057 164 K HA -0.181 4.139 4.320 0.000 0.000 0.207 164 K C 1.809 178.421 176.600 0.021 0.000 1.049 164 K CA 1.659 57.964 56.287 0.030 0.000 0.931 164 K CB -0.209 32.353 32.500 0.104 0.000 0.714 164 K HN 0.586 nan 8.250 nan 0.000 0.440 165 E N 0.584 120.786 120.200 0.003 0.000 2.267 165 E HA -0.175 4.175 4.350 0.000 0.000 0.197 165 E C 1.889 178.501 176.600 0.020 0.000 0.998 165 E CA 0.888 57.296 56.400 0.012 0.000 0.830 165 E CB -0.021 29.681 29.700 0.003 0.000 0.751 165 E HN 0.343 nan 8.360 nan 0.000 0.491 166 L N -0.848 120.380 121.223 0.009 0.000 2.156 166 L HA -0.022 4.318 4.340 0.000 0.000 0.208 166 L C 1.790 178.682 176.870 0.037 0.000 1.095 166 L CA 0.796 55.653 54.840 0.028 0.000 0.770 166 L CB -0.319 41.736 42.059 -0.007 0.000 0.914 166 L HN 0.362 nan 8.230 nan 0.000 0.439 167 G N -0.538 108.277 108.800 0.025 0.000 2.159 167 G HA2 -0.323 3.638 3.960 0.000 0.000 0.256 167 G HA3 -0.323 3.638 3.960 0.000 0.000 0.256 167 G C 0.629 175.548 174.900 0.031 0.000 0.977 167 G CA 0.277 45.394 45.100 0.029 0.000 0.652 167 G HN 0.560 nan 8.290 nan 0.000 0.531 168 c N -1.620 116.999 118.600 0.031 0.000 3.935 168 c HA 0.666 5.236 4.570 0.000 0.000 0.301 168 c C 0.509 174.621 174.090 0.037 0.000 1.874 168 c CA -1.219 55.134 56.329 0.041 0.000 1.723 168 c CB -0.583 41.964 42.510 0.060 0.000 3.192 168 c HN 0.292 nan 8.230 nan 0.000 0.577 169 I N 2.568 123.141 120.570 0.006 0.000 2.441 169 I HA 0.321 4.492 4.170 0.000 0.000 0.287 169 I C 1.037 177.120 176.117 -0.056 0.000 1.049 169 I CA 0.644 61.929 61.300 -0.025 0.000 1.381 169 I CB 0.590 38.540 38.000 -0.083 0.000 1.409 169 I HN 0.404 nan 8.210 nan 0.000 0.523 170 R N 3.304 123.753 120.500 -0.086 0.000 2.508 170 R HA 0.408 4.748 4.340 0.000 0.000 0.300 170 R C 0.383 176.429 176.300 -0.423 0.000 0.970 170 R CA -0.241 55.778 56.100 -0.135 0.000 1.102 170 R CB 1.112 31.408 30.300 -0.006 0.000 1.246 170 R HN 0.830 nan 8.270 nan 0.000 0.539 171 G N -0.184 108.192 108.800 -0.707 0.000 2.667 171 G HA2 0.455 4.416 3.960 0.000 0.000 0.294 171 G HA3 0.455 4.416 3.960 0.000 0.000 0.294 171 G C -1.703 172.699 174.900 -0.830 0.000 1.467 171 G CA -0.380 43.872 45.100 -1.413 0.000 0.852 171 G HN -0.072 nan 8.290 nan 0.000 0.521 172 V N 0.739 120.351 119.914 -0.504 0.000 2.733 172 V HA 0.623 4.743 4.120 0.000 0.000 0.306 172 V C -0.367 175.707 176.094 -0.034 0.000 1.084 172 V CA -1.010 61.112 62.300 -0.296 0.000 0.905 172 V CB 2.032 33.453 31.823 -0.669 0.000 1.010 172 V HN 0.866 nan 8.190 nan 0.000 0.424 173 K N 2.620 123.042 120.400 0.037 0.000 2.394 173 K HA 0.524 4.844 4.320 0.000 0.000 0.260 173 K C -1.460 175.196 176.600 0.093 0.000 0.967 173 K CA -0.432 55.877 56.287 0.036 0.000 0.855 173 K CB 1.407 33.795 32.500 -0.187 0.000 1.101 173 K HN 0.740 nan 8.250 nan 0.000 0.433 174 D N 3.184 123.617 120.400 0.055 0.000 2.460 174 D HA 0.155 4.796 4.640 0.000 0.000 0.232 174 D C -1.096 175.232 176.300 0.047 0.000 1.079 174 D CA -0.225 53.837 54.000 0.103 0.000 0.864 174 D CB 1.281 42.204 40.800 0.206 0.000 1.048 174 D HN 0.339 nan 8.370 nan 0.000 0.523 175 T N 4.534 119.083 114.554 -0.009 0.000 2.863 175 T HA 0.317 4.667 4.350 0.000 0.000 0.299 175 T C -0.331 174.235 174.700 -0.222 0.000 0.973 175 T CA -0.454 61.504 62.100 -0.236 0.000 0.994 175 T CB -0.206 68.279 68.868 -0.638 0.000 0.961 175 T HN 0.260 nan 8.240 nan 0.000 0.552 176 N N 1.746 120.379 118.700 -0.112 0.000 2.521 176 N HA 0.079 4.819 4.740 0.000 0.000 0.269 176 N C 0.317 175.803 175.510 -0.040 0.000 1.079 176 N CA -0.444 52.569 53.050 -0.062 0.000 0.980 176 N CB 1.873 40.336 38.487 -0.040 0.000 1.667 176 N HN 0.201 nan 8.380 nan 0.000 0.498 177 E N 0.231 120.412 120.200 -0.031 0.000 2.347 177 E HA -0.045 4.305 4.350 0.000 0.000 0.196 177 E C 0.112 176.709 176.600 -0.005 0.000 1.008 177 E CA 0.494 56.885 56.400 -0.015 0.000 0.852 177 E CB 0.095 29.793 29.700 -0.004 0.000 0.783 177 E HN 0.406 nan 8.360 nan 0.000 0.505 178 S N 1.405 117.103 115.700 -0.004 0.000 2.411 178 S HA 0.098 4.568 4.470 0.000 0.000 0.304 178 S C 0.987 175.621 174.600 0.056 0.000 1.098 178 S CA -0.428 57.788 58.200 0.026 0.000 1.068 178 S CB 0.215 63.437 63.200 0.037 0.000 1.032 178 S HN 0.056 nan 8.310 nan 0.000 0.511 179 L N 6.331 127.568 121.223 0.024 0.000 2.131 179 L HA 0.071 4.412 4.340 0.000 0.000 0.210 179 L C 2.412 179.300 176.870 0.030 0.000 1.092 179 L CA 2.350 57.199 54.840 0.014 0.000 0.759 179 L CB -1.009 41.032 42.059 -0.030 0.000 0.903 179 L HN 0.786 nan 8.230 nan 0.000 0.435 180 A N -1.620 121.218 122.820 0.030 0.000 1.933 180 A HA -0.279 4.042 4.320 0.000 0.000 0.218 180 A C 2.368 179.964 177.584 0.019 0.000 1.175 180 A CA 1.637 53.684 52.037 0.016 0.000 0.628 180 A CB -1.017 17.990 19.000 0.011 0.000 0.814 180 A HN 0.684 nan 8.150 nan 0.000 0.444 181 H N 0.193 119.240 119.070 -0.038 0.000 2.352 181 H HA -0.117 4.440 4.556 0.000 0.000 0.299 181 H C 1.986 177.273 175.328 -0.067 0.000 1.097 181 H CA 2.160 58.162 56.048 -0.076 0.000 1.311 181 H CB -0.212 29.535 29.762 -0.024 0.000 1.377 181 H HN 0.441 nan 8.280 nan 0.000 0.504 182 T N 1.537 116.216 114.554 0.209 0.000 2.737 182 T HA -0.089 4.261 4.350 0.000 0.000 0.265 182 T C 2.505 177.306 174.700 0.167 0.000 1.038 182 T CA 1.080 63.352 62.100 0.286 0.000 1.144 182 T CB -0.378 68.601 68.868 0.185 0.000 0.866 182 T HN 0.203 nan 8.240 nan 0.000 0.434 183 L N 0.901 122.153 121.223 0.048 0.000 2.079 183 L HA -0.138 4.202 4.340 0.000 0.000 0.210 183 L C 2.978 179.841 176.870 -0.011 0.000 1.081 183 L CA 1.147 55.993 54.840 0.010 0.000 0.752 183 L CB -0.629 41.421 42.059 -0.015 0.000 0.896 183 L HN 0.263 nan 8.230 nan 0.000 0.433 184 A N -0.802 121.963 122.820 -0.091 0.000 2.024 184 A HA -0.247 4.073 4.320 0.000 0.000 0.220 184 A C 1.951 179.479 177.584 -0.094 0.000 1.164 184 A CA 1.497 53.462 52.037 -0.121 0.000 0.643 184 A CB -0.785 18.049 19.000 -0.277 0.000 0.806 184 A HN 0.431 nan 8.150 nan 0.000 0.451 185 Y N -0.445 119.829 120.300 -0.044 0.000 2.242 185 Y HA -0.139 4.412 4.550 0.000 0.000 0.291 185 Y C 2.377 178.270 175.900 -0.012 0.000 1.137 185 Y CA 1.731 59.809 58.100 -0.036 0.000 1.181 185 Y CB -0.288 38.130 38.460 -0.070 0.000 0.989 185 Y HN 0.234 nan 8.280 nan 0.000 0.527 186 K N 0.494 120.965 120.400 0.119 0.000 2.147 186 K HA -0.158 4.162 4.320 0.000 0.000 0.205 186 K C 2.294 178.907 176.600 0.020 0.000 1.049 186 K CA 1.037 57.347 56.287 0.038 0.000 0.936 186 K CB -0.067 32.433 32.500 -0.000 0.000 0.722 186 K HN 0.141 nan 8.250 nan 0.000 0.446 187 R N -1.120 119.396 120.500 0.026 0.000 2.062 187 R HA -0.119 4.221 4.340 0.000 0.000 0.229 187 R C 1.557 177.814 176.300 -0.071 0.000 1.128 187 R CA 1.574 57.652 56.100 -0.036 0.000 0.960 187 R CB -0.203 30.067 30.300 -0.050 0.000 0.855 187 R HN 0.240 nan 8.270 nan 0.000 0.432 188 Y N -0.069 120.194 120.300 -0.061 0.000 2.420 188 Y HA 0.141 4.691 4.550 0.000 0.000 0.292 188 Y C 0.491 176.374 175.900 -0.028 0.000 1.119 188 Y CA 0.584 58.654 58.100 -0.051 0.000 1.229 188 Y CB 0.546 38.964 38.460 -0.072 0.000 1.026 188 Y HN -0.024 nan 8.280 nan 0.000 0.554 189 L N 1.165 122.464 121.223 0.126 0.000 2.495 189 L HA 0.290 4.631 4.340 0.000 0.000 0.248 189 L C -2.084 174.795 176.870 0.015 0.000 1.229 189 L CA -1.407 53.469 54.840 0.060 0.000 0.942 189 L CB 1.327 43.420 42.059 0.056 0.000 1.242 189 L HN -0.126 nan 8.230 nan 0.000 0.484 190 P HA -0.129 nan 4.420 nan 0.000 0.225 190 P C 1.110 178.394 177.300 -0.026 0.000 1.148 190 P CA 0.956 64.044 63.100 -0.021 0.000 0.779 190 P CB 0.294 31.977 31.700 -0.029 0.000 0.780 191 Q N -1.171 118.614 119.800 -0.024 0.000 2.408 191 Q HA 0.222 4.562 4.340 0.000 0.000 0.205 191 Q C 0.933 176.905 176.000 -0.046 0.000 0.919 191 Q CA 0.007 55.794 55.803 -0.027 0.000 0.932 191 Q CB -0.230 28.498 28.738 -0.016 0.000 1.058 191 Q HN 0.139 nan 8.270 nan 0.000 0.517 192 A N 1.357 124.137 122.820 -0.066 0.000 2.407 192 A HA 0.307 4.628 4.320 0.000 0.000 0.248 192 A C -0.113 177.383 177.584 -0.146 0.000 1.082 192 A CA -0.254 51.706 52.037 -0.128 0.000 0.785 192 A CB 0.270 19.181 19.000 -0.148 0.000 1.020 192 A HN 0.126 nan 8.150 nan 0.000 0.489 193 R N 0.809 121.195 120.500 -0.190 0.000 2.248 193 R HA 0.422 4.762 4.340 0.000 0.000 0.328 193 R C -1.109 175.030 176.300 -0.268 0.000 1.067 193 R CA -0.122 55.874 56.100 -0.173 0.000 0.924 193 R CB 0.829 31.181 30.300 0.086 0.000 1.013 193 R HN 0.430 nan 8.270 nan 0.000 0.454 194 V N 4.960 124.638 119.914 -0.393 0.000 2.495 194 V HA 0.403 4.523 4.120 0.000 0.000 0.298 194 V C -0.893 174.891 176.094 -0.518 0.000 1.031 194 V CA -0.797 61.320 62.300 -0.304 0.000 0.871 194 V CB 1.151 32.889 31.823 -0.143 0.000 0.988 194 V HN 0.608 nan 8.190 nan 0.000 0.432 195 Y N 2.563 122.812 120.300 -0.086 0.000 2.477 195 Y HA 0.457 5.007 4.550 0.000 0.000 0.347 195 Y C 0.246 176.088 175.900 -0.097 0.000 0.981 195 Y CA -0.732 57.313 58.100 -0.091 0.000 1.033 195 Y CB 1.822 40.222 38.460 -0.100 0.000 1.245 195 Y HN 0.575 nan 8.280 nan 0.000 0.455 196 N N 0.718 119.429 118.700 0.019 0.000 2.443 196 N HA 0.278 5.018 4.740 0.000 0.000 0.295 196 N C 0.288 175.770 175.510 -0.046 0.000 1.076 196 N CA -0.008 53.032 53.050 -0.017 0.000 0.919 196 N CB 1.987 40.441 38.487 -0.054 0.000 1.176 196 N HN 1.013 nan 8.380 nan 0.000 0.487 197 G N 0.858 109.624 108.800 -0.058 0.000 3.277 197 G HA2 -0.028 3.932 3.960 0.000 0.000 0.243 197 G HA3 -0.028 3.932 3.960 0.000 0.000 0.243 197 G C 0.224 175.066 174.900 -0.098 0.000 1.107 197 G CA -0.127 44.920 45.100 -0.087 0.000 0.771 197 G HN 0.515 nan 8.290 nan 0.000 0.544 198 S N 0.453 116.099 115.700 -0.090 0.000 2.465 198 S HA 0.177 4.647 4.470 0.000 0.000 0.279 198 S C 1.026 175.594 174.600 -0.054 0.000 1.201 198 S CA -0.557 57.597 58.200 -0.078 0.000 1.053 198 S CB 0.751 63.913 63.200 -0.064 0.000 0.953 198 S HN 0.235 nan 8.310 nan 0.000 0.488 199 D N 3.177 123.556 120.400 -0.036 0.000 2.221 199 D HA -0.119 4.521 4.640 0.000 0.000 0.204 199 D C 1.873 178.183 176.300 0.017 0.000 0.982 199 D CA 1.614 55.611 54.000 -0.005 0.000 0.857 199 D CB -0.079 40.738 40.800 0.027 0.000 0.934 199 D HN 0.727 nan 8.370 nan 0.000 0.475 200 S N -0.230 115.480 115.700 0.016 0.000 2.561 200 S HA 0.001 4.471 4.470 0.000 0.000 0.225 200 S C 1.642 176.271 174.600 0.048 0.000 0.977 200 S CA 0.175 58.408 58.200 0.055 0.000 0.926 200 S CB -0.108 63.123 63.200 0.051 0.000 0.769 200 S HN 0.213 nan 8.310 nan 0.000 0.533 201 L N 0.920 122.140 121.223 -0.006 0.000 3.014 201 L HA 0.342 4.682 4.340 0.000 0.000 0.263 201 L C 1.477 178.283 176.870 -0.108 0.000 1.207 201 L CA -0.163 54.647 54.840 -0.051 0.000 1.017 201 L CB 0.439 42.455 42.059 -0.071 0.000 1.360 201 L HN 0.114 nan 8.230 nan 0.000 0.560 202 V N 0.327 120.197 119.914 -0.072 0.000 2.237 202 V HA -0.327 3.793 4.120 0.000 0.000 0.245 202 V C 2.274 178.308 176.094 -0.100 0.000 1.046 202 V CA 2.328 64.532 62.300 -0.160 0.000 1.007 202 V CB -0.500 31.302 31.823 -0.034 0.000 0.638 202 V HN 0.519 nan 8.190 nan 0.000 0.445 203 F N 2.029 121.949 119.950 -0.050 0.000 2.043 203 F HA -0.264 4.263 4.527 0.000 0.000 0.297 203 F C 2.287 178.082 175.800 -0.009 0.000 1.121 203 F CA 1.816 59.826 58.000 0.017 0.000 1.199 203 F CB -1.158 37.816 39.000 -0.044 0.000 0.968 203 F HN 0.077 nan 8.300 nan 0.000 0.478 204 A N -0.132 122.386 122.820 -0.504 0.000 1.908 204 A HA -0.186 4.134 4.320 0.000 0.000 0.218 204 A C 2.381 179.778 177.584 -0.312 0.000 1.181 204 A CA 2.236 53.934 52.037 -0.565 0.000 0.627 204 A CB -1.400 17.375 19.000 -0.374 0.000 0.818 204 A HN 0.524 nan 8.150 nan 0.000 0.445 205 S N -0.525 115.010 115.700 -0.275 0.000 2.359 205 S HA -0.142 4.328 4.470 0.000 0.000 0.224 205 S C 1.612 176.090 174.600 -0.203 0.000 1.035 205 S CA 1.663 59.697 58.200 -0.278 0.000 1.018 205 S CB -0.560 62.396 63.200 -0.408 0.000 0.876 205 S HN 0.532 nan 8.310 nan 0.000 0.448 206 F N 1.908 121.829 119.950 -0.049 0.000 2.134 206 F HA 0.008 4.536 4.527 0.000 0.000 0.299 206 F C 2.613 178.387 175.800 -0.042 0.000 1.097 206 F CA 0.256 58.241 58.000 -0.024 0.000 1.264 206 F CB -1.313 37.704 39.000 0.027 0.000 1.001 206 F HN 0.177 nan 8.300 nan 0.000 0.479 207 A N 0.155 123.026 122.820 0.085 0.000 1.940 207 A HA -0.154 4.166 4.320 0.000 0.000 0.219 207 A C 2.112 179.675 177.584 -0.035 0.000 1.176 207 A CA 2.172 54.201 52.037 -0.013 0.000 0.631 207 A CB -1.305 17.566 19.000 -0.215 0.000 0.814 207 A HN 0.306 nan 8.150 nan 0.000 0.446 208 V N -4.542 115.333 119.914 -0.066 0.000 3.649 208 V HA 0.260 4.380 4.120 0.000 0.000 0.275 208 V C 0.612 176.687 176.094 -0.031 0.000 1.281 208 V CA 0.286 62.552 62.300 -0.057 0.000 1.143 208 V CB -1.173 30.603 31.823 -0.078 0.000 0.892 208 V HN 0.525 nan 8.190 nan 0.000 0.441 209 R N 0.033 120.534 120.500 0.002 0.000 3.267 209 R HA -0.133 4.207 4.340 0.000 0.000 0.254 209 R C -0.004 176.279 176.300 -0.029 0.000 0.993 209 R CA 0.510 56.619 56.100 0.015 0.000 0.670 209 R CB -2.133 28.171 30.300 0.006 0.000 1.125 209 R HN 0.564 nan 8.270 nan 0.000 0.434 210 L N 0.307 121.495 121.223 -0.058 0.000 2.473 210 L HA -0.019 4.321 4.340 0.000 0.000 0.265 210 L C 1.878 178.660 176.870 -0.147 0.000 1.243 210 L CA 0.208 54.973 54.840 -0.124 0.000 0.822 210 L CB 0.226 42.188 42.059 -0.161 0.000 1.101 210 L HN 0.199 nan 8.230 nan 0.000 0.507 211 D N 0.241 120.454 120.400 -0.312 0.000 2.312 211 D HA 0.069 4.709 4.640 0.000 0.000 0.211 211 D C 0.678 176.810 176.300 -0.279 0.000 0.964 211 D CA 0.898 54.686 54.000 -0.353 0.000 0.877 211 D CB 0.595 41.057 40.800 -0.563 0.000 0.924 211 D HN 0.703 nan 8.370 nan 0.000 0.515 212 G N -0.332 108.304 108.800 -0.273 0.000 2.317 212 G HA2 0.319 4.280 3.960 0.000 0.000 0.293 212 G HA3 0.319 4.280 3.960 0.000 0.000 0.293 212 G C -1.498 173.446 174.900 0.074 0.000 1.287 212 G CA -0.254 44.920 45.100 0.124 0.000 0.850 212 G HN 0.109 nan 8.290 nan 0.000 0.515 213 V N -2.475 117.502 119.914 0.104 0.000 2.769 213 V HA 0.870 4.991 4.120 0.000 0.000 0.312 213 V C -0.342 175.762 176.094 0.017 0.000 1.061 213 V CA -1.010 61.265 62.300 -0.041 0.000 0.931 213 V CB 1.803 33.466 31.823 -0.266 0.000 1.010 213 V HN 1.102 nan 8.190 nan 0.000 0.433 214 V N 3.273 123.149 119.914 -0.064 0.000 2.271 214 V HA 0.736 4.856 4.120 0.000 0.000 0.259 214 V C 0.625 176.662 176.094 -0.095 0.000 1.030 214 V CA 0.228 62.438 62.300 -0.149 0.000 0.957 214 V CB 0.361 31.974 31.823 -0.350 0.000 1.186 214 V HN 1.264 nan 8.190 nan 0.000 0.471 215 A N 1.799 124.582 122.820 -0.061 0.000 2.305 215 A HA 0.632 4.952 4.320 0.000 0.000 0.322 215 A C 1.439 179.015 177.584 -0.013 0.000 1.187 215 A CA 0.255 52.269 52.037 -0.038 0.000 0.825 215 A CB 1.223 20.192 19.000 -0.052 0.000 1.164 215 A HN 0.842 nan 8.150 nan 0.000 0.498 216 S N 1.581 117.316 115.700 0.058 0.000 2.402 216 S HA -0.211 4.259 4.470 0.000 0.000 0.233 216 S C 1.739 176.318 174.600 -0.036 0.000 1.030 216 S CA 1.946 60.221 58.200 0.125 0.000 1.003 216 S CB -0.829 62.584 63.200 0.355 0.000 0.813 216 S HN 1.517 nan 8.310 nan 0.000 0.477 217 S N 1.904 117.479 115.700 -0.209 0.000 2.507 217 S HA 0.249 4.719 4.470 0.000 0.000 0.235 217 S C 1.878 176.097 174.600 -0.636 0.000 0.988 217 S CA 0.546 58.225 58.200 -0.869 0.000 0.944 217 S CB -0.729 62.134 63.200 -0.562 0.000 0.762 217 S HN 0.821 nan 8.310 nan 0.000 0.526 218 A N 2.623 125.277 122.820 -0.277 0.000 2.125 218 A HA -0.096 4.224 4.320 0.000 0.000 0.219 218 A C 2.153 179.654 177.584 -0.138 0.000 1.156 218 A CA 1.251 53.185 52.037 -0.171 0.000 0.671 218 A CB -0.650 18.299 19.000 -0.085 0.000 0.794 218 A HN 0.614 nan 8.150 nan 0.000 0.459 219 N N -0.836 117.796 118.700 -0.112 0.000 2.106 219 N HA -0.163 4.577 4.740 0.000 0.000 0.188 219 N C 1.594 177.215 175.510 0.186 0.000 1.029 219 N CA 2.128 55.245 53.050 0.111 0.000 0.848 219 N CB -0.342 38.270 38.487 0.207 0.000 1.007 219 N HN 0.872 nan 8.380 nan 0.000 0.423 220 Y N -1.502 118.855 120.300 0.096 0.000 2.498 220 Y HA 0.479 5.029 4.550 0.000 0.000 0.259 220 Y C 0.902 176.796 175.900 -0.009 0.000 1.086 220 Y CA -0.146 58.006 58.100 0.087 0.000 1.287 220 Y CB 0.140 38.679 38.460 0.131 0.000 1.146 220 Y HN -0.201 nan 8.280 nan 0.000 0.523 221 L N 2.852 123.952 121.223 -0.205 0.000 2.725 221 L HA 0.347 4.687 4.340 0.000 0.000 0.270 221 L C -1.902 174.873 176.870 -0.158 0.000 1.422 221 L CA -1.382 53.346 54.840 -0.187 0.000 0.770 221 L CB 1.414 43.303 42.059 -0.283 0.000 1.081 221 L HN -0.109 nan 8.230 nan 0.000 0.527 222 P HA -0.217 nan 4.420 nan 0.000 0.218 222 P C 1.123 178.393 177.300 -0.050 0.000 1.148 222 P CA 1.372 64.428 63.100 -0.074 0.000 0.822 222 P CB 0.248 31.915 31.700 -0.056 0.000 0.784 223 E N 0.497 120.671 120.200 -0.042 0.000 2.204 223 E HA -0.144 4.206 4.350 0.000 0.000 0.194 223 E C 2.242 178.819 176.600 -0.038 0.000 0.989 223 E CA 0.628 57.010 56.400 -0.031 0.000 0.824 223 E CB -1.333 28.358 29.700 -0.015 0.000 0.756 223 E HN 0.290 nan 8.360 nan 0.000 0.477 224 L N 0.555 121.744 121.223 -0.057 0.000 2.056 224 L HA -0.095 4.246 4.340 0.000 0.000 0.207 224 L C 2.629 179.485 176.870 -0.022 0.000 1.078 224 L CA 0.853 55.661 54.840 -0.053 0.000 0.749 224 L CB -0.131 41.877 42.059 -0.085 0.000 0.901 224 L HN 0.085 nan 8.230 nan 0.000 0.433 225 L N -0.376 120.840 121.223 -0.012 0.000 2.046 225 L HA -0.173 4.167 4.340 0.000 0.000 0.208 225 L C 2.840 179.747 176.870 0.062 0.000 1.077 225 L CA 1.114 55.993 54.840 0.065 0.000 0.747 225 L CB -0.979 41.121 42.059 0.069 0.000 0.896 225 L HN 0.333 nan 8.230 nan 0.000 0.432 226 A N 0.591 123.409 122.820 -0.003 0.000 1.933 226 A HA -0.094 4.226 4.320 0.000 0.000 0.218 226 A C 2.426 179.967 177.584 -0.071 0.000 1.175 226 A CA 1.623 53.628 52.037 -0.053 0.000 0.628 226 A CB -1.160 17.812 19.000 -0.047 0.000 0.814 226 A HN 0.430 nan 8.150 nan 0.000 0.444 227 G N 0.177 108.949 108.800 -0.046 0.000 2.440 227 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 227 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 227 G C 1.524 176.392 174.900 -0.054 0.000 1.154 227 G CA 1.165 46.234 45.100 -0.051 0.000 0.767 227 G HN 0.486 nan 8.290 nan 0.000 0.552 228 I N 0.009 120.568 120.570 -0.017 0.000 2.179 228 I HA -0.163 4.007 4.170 0.000 0.000 0.242 228 I C 2.847 178.956 176.117 -0.014 0.000 1.088 228 I CA 1.325 62.641 61.300 0.027 0.000 1.357 228 I CB -0.292 37.801 38.000 0.154 0.000 1.051 228 I HN 0.126 nan 8.210 nan 0.000 0.409 229 R N 1.007 121.397 120.500 -0.184 0.000 2.083 229 R HA -0.211 4.129 4.340 0.000 0.000 0.237 229 R C 1.935 178.046 176.300 -0.314 0.000 1.137 229 R CA 2.104 57.841 56.100 -0.605 0.000 0.951 229 R CB -0.186 29.564 30.300 -0.917 0.000 0.851 229 R HN 0.290 nan 8.270 nan 0.000 0.434 230 D N 0.137 120.418 120.400 -0.199 0.000 2.123 230 D HA -0.161 4.480 4.640 0.000 0.000 0.196 230 D C 1.710 177.955 176.300 -0.091 0.000 0.992 230 D CA 1.657 55.581 54.000 -0.128 0.000 0.833 230 D CB -0.299 40.445 40.800 -0.093 0.000 0.954 230 D HN 0.411 nan 8.370 nan 0.000 0.455 231 A N 0.453 123.226 122.820 -0.079 0.000 1.873 231 A HA -0.122 4.198 4.320 0.000 0.000 0.215 231 A C 2.551 180.116 177.584 -0.032 0.000 1.186 231 A CA 1.258 53.260 52.037 -0.059 0.000 0.616 231 A CB -0.783 18.170 19.000 -0.078 0.000 0.823 231 A HN 0.141 nan 8.150 nan 0.000 0.442 232 V N -0.009 119.904 119.914 -0.002 0.000 2.332 232 V HA -0.274 3.846 4.120 0.000 0.000 0.248 232 V C 3.044 179.145 176.094 0.011 0.000 1.055 232 V CA 2.025 64.361 62.300 0.061 0.000 1.038 232 V CB -1.231 30.688 31.823 0.161 0.000 0.651 232 V HN 0.616 nan 8.190 nan 0.000 0.450 233 A N -0.122 122.671 122.820 -0.044 0.000 1.972 233 A HA -0.035 4.285 4.320 0.000 0.000 0.219 233 A C 2.286 179.851 177.584 -0.031 0.000 1.169 233 A CA 1.753 53.762 52.037 -0.047 0.000 0.635 233 A CB -0.607 18.344 19.000 -0.083 0.000 0.810 233 A HN 0.595 nan 8.150 nan 0.000 0.446 234 A N -1.780 121.020 122.820 -0.033 0.000 2.209 234 A HA 0.372 4.692 4.320 0.000 0.000 0.212 234 A C 1.902 179.478 177.584 -0.014 0.000 1.158 234 A CA 1.314 53.336 52.037 -0.025 0.000 0.742 234 A CB -0.973 18.008 19.000 -0.031 0.000 0.790 234 A HN 1.882 nan 8.150 nan 0.000 0.472 235 G N -0.598 108.200 108.800 -0.003 0.000 2.159 235 G HA2 -0.259 3.702 3.960 0.000 0.000 0.256 235 G HA3 -0.259 3.702 3.960 0.000 0.000 0.256 235 G C 0.121 175.024 174.900 0.004 0.000 0.977 235 G CA 0.405 45.510 45.100 0.009 0.000 0.652 235 G HN 0.517 nan 8.290 nan 0.000 0.531 236 D N 1.095 121.488 120.400 -0.011 0.000 2.619 236 D HA 0.305 4.945 4.640 0.000 0.000 0.224 236 D C 1.969 178.237 176.300 -0.052 0.000 1.133 236 D CA -0.684 53.297 54.000 -0.031 0.000 1.017 236 D CB -0.381 40.393 40.800 -0.044 0.000 1.077 236 D HN 0.178 nan 8.370 nan 0.000 0.503 237 I N 1.315 121.871 120.570 -0.023 0.000 2.315 237 I HA -0.200 3.971 4.170 0.000 0.000 0.248 237 I C 1.759 177.755 176.117 -0.203 0.000 1.117 237 I CA 0.874 62.154 61.300 -0.033 0.000 1.404 237 I CB -0.508 37.551 38.000 0.098 0.000 1.071 237 I HN 0.228 nan 8.210 nan 0.000 0.419 238 E N 0.610 120.730 120.200 -0.133 0.000 2.051 238 E HA -0.210 4.141 4.350 0.000 0.000 0.192 238 E C 2.279 178.750 176.600 -0.216 0.000 0.991 238 E CA 1.083 57.389 56.400 -0.158 0.000 0.799 238 E CB -0.392 29.263 29.700 -0.075 0.000 0.748 238 E HN 0.361 nan 8.360 nan 0.000 0.449 239 R N 0.554 120.951 120.500 -0.173 0.000 2.073 239 R HA -0.107 4.233 4.340 0.000 0.000 0.234 239 R C 2.178 178.323 176.300 -0.259 0.000 1.134 239 R CA 1.488 57.488 56.100 -0.167 0.000 0.952 239 R CB -0.328 29.906 30.300 -0.109 0.000 0.850 239 R HN 0.213 nan 8.270 nan 0.000 0.433 240 A N 1.200 123.823 122.820 -0.328 0.000 1.883 240 A HA -0.229 4.091 4.320 0.000 0.000 0.217 240 A C 2.258 179.351 177.584 -0.819 0.000 1.186 240 A CA 1.726 53.492 52.037 -0.452 0.000 0.624 240 A CB -0.672 18.087 19.000 -0.402 0.000 0.822 240 A HN 0.461 nan 8.150 nan 0.000 0.444 241 R N -0.648 119.141 120.500 -1.185 0.000 2.081 241 R HA -0.113 4.227 4.340 0.000 0.000 0.235 241 R C 2.531 178.278 176.300 -0.923 0.000 1.131 241 R CA 1.690 57.013 56.100 -1.296 0.000 0.960 241 R CB -0.342 29.349 30.300 -1.015 0.000 0.856 241 R HN 0.522 nan 8.270 nan 0.000 0.436 242 S N 0.256 115.647 115.700 -0.514 0.000 2.368 242 S HA -0.096 4.374 4.470 0.000 0.000 0.225 242 S C 1.940 176.448 174.600 -0.153 0.000 1.030 242 S CA 1.172 59.230 58.200 -0.236 0.000 0.999 242 S CB -0.203 62.928 63.200 -0.114 0.000 0.844 242 S HN 0.364 nan 8.310 nan 0.000 0.459 243 L N 1.016 122.129 121.223 -0.183 0.000 2.012 243 L HA -0.145 4.195 4.340 0.000 0.000 0.210 243 L C 2.907 179.732 176.870 -0.076 0.000 1.073 243 L CA 1.820 56.599 54.840 -0.102 0.000 0.748 243 L CB -0.730 41.269 42.059 -0.100 0.000 0.891 243 L HN 0.389 nan 8.230 nan 0.000 0.431 244 Q N 0.048 119.750 119.800 -0.163 0.000 2.112 244 Q HA -0.237 4.104 4.340 0.000 0.000 0.206 244 Q C 1.988 178.041 176.000 0.089 0.000 0.987 244 Q CA 2.083 57.846 55.803 -0.067 0.000 0.858 244 Q CB -0.254 28.412 28.738 -0.121 0.000 0.905 244 Q HN 0.331 nan 8.270 nan 0.000 0.420 245 F N -0.550 119.404 119.950 0.006 0.000 2.186 245 F HA -0.066 4.462 4.527 0.001 0.000 0.299 245 F C 1.933 177.748 175.800 0.025 0.000 1.090 245 F CA 0.515 58.528 58.000 0.021 0.000 1.307 245 F CB -1.035 37.969 39.000 0.007 0.000 1.019 245 F HN 0.171 nan 8.300 nan 0.000 0.489 246 L N -0.259 121.084 121.223 0.200 0.000 2.012 246 L HA -0.186 4.154 4.340 0.000 0.000 0.210 246 L C 2.342 179.281 176.870 0.115 0.000 1.073 246 L CA 1.288 56.203 54.840 0.125 0.000 0.748 246 L CB -1.011 41.092 42.059 0.073 0.000 0.891 246 L HN 0.126 nan 8.230 nan 0.000 0.431 247 L N -0.525 120.760 121.223 0.103 0.000 2.012 247 L HA -0.238 4.103 4.340 0.000 0.000 0.210 247 L C 2.075 179.038 176.870 0.154 0.000 1.073 247 L CA 1.954 56.862 54.840 0.113 0.000 0.748 247 L CB -1.088 41.021 42.059 0.084 0.000 0.891 247 L HN 0.323 nan 8.230 nan 0.000 0.431 248 D N -0.159 120.341 120.400 0.166 0.000 2.133 248 D HA -0.222 4.418 4.640 0.000 0.000 0.195 248 D C 2.072 178.453 176.300 0.135 0.000 0.997 248 D CA 1.677 55.771 54.000 0.157 0.000 0.840 248 D CB -0.094 40.820 40.800 0.191 0.000 0.947 248 D HN 0.574 nan 8.370 nan 0.000 0.452 249 E N 0.024 120.301 120.200 0.128 0.000 2.110 249 E HA -0.105 4.245 4.350 0.000 0.000 0.193 249 E C 2.355 179.031 176.600 0.127 0.000 0.988 249 E CA 0.426 56.888 56.400 0.104 0.000 0.804 249 E CB 0.006 29.758 29.700 0.087 0.000 0.745 249 E HN 0.322 nan 8.360 nan 0.000 0.458 250 I N 0.494 121.156 120.570 0.154 0.000 2.202 250 I HA -0.240 3.930 4.170 0.000 0.000 0.242 250 I C 2.346 178.597 176.117 0.223 0.000 1.091 250 I CA 0.681 62.094 61.300 0.188 0.000 1.368 250 I CB -0.194 37.934 38.000 0.213 0.000 1.058 250 I HN -0.028 nan 8.210 nan 0.000 0.410 251 V N 0.818 120.884 119.914 0.253 0.000 2.282 251 V HA -0.334 3.787 4.120 0.000 0.000 0.249 251 V C 2.368 178.598 176.094 0.227 0.000 1.057 251 V CA 2.098 64.567 62.300 0.282 0.000 1.032 251 V CB -0.744 31.181 31.823 0.170 0.000 0.645 251 V HN 0.441 nan 8.190 nan 0.000 0.447 252 E N 0.055 120.357 120.200 0.170 0.000 2.058 252 E HA -0.201 4.149 4.350 0.000 0.000 0.194 252 E C 2.417 179.155 176.600 0.231 0.000 0.997 252 E CA 1.737 58.232 56.400 0.159 0.000 0.801 252 E CB -0.248 29.518 29.700 0.110 0.000 0.746 252 E HN 0.550 nan 8.360 nan 0.000 0.450 253 S N 0.406 116.250 115.700 0.240 0.000 2.368 253 S HA -0.173 4.298 4.470 0.000 0.000 0.225 253 S C 2.073 176.954 174.600 0.468 0.000 1.030 253 S CA 0.971 59.380 58.200 0.348 0.000 0.999 253 S CB -0.195 63.106 63.200 0.169 0.000 0.844 253 S HN 0.400 nan 8.310 nan 0.000 0.459 254 A N 1.910 124.950 122.820 0.366 0.000 1.930 254 A HA -0.068 4.252 4.320 0.000 0.000 0.217 254 A C 2.117 179.950 177.584 0.416 0.000 1.175 254 A CA 1.039 53.297 52.037 0.367 0.000 0.627 254 A CB -0.424 18.775 19.000 0.332 0.000 0.815 254 A HN 0.378 nan 8.150 nan 0.000 0.443 255 R N -1.369 119.388 120.500 0.428 0.000 2.152 255 R HA -0.145 4.196 4.340 0.000 0.000 0.232 255 R C 2.134 178.588 176.300 0.256 0.000 1.117 255 R CA 1.233 57.531 56.100 0.330 0.000 0.981 255 R CB -0.571 29.848 30.300 0.199 0.000 0.870 255 R HN 0.786 nan 8.270 nan 0.000 0.451 256 H N 1.287 120.458 119.070 0.168 0.000 2.387 256 H HA -0.092 4.465 4.556 0.000 0.000 0.299 256 H C 1.693 177.001 175.328 -0.034 0.000 1.090 256 H CA 1.628 57.712 56.048 0.060 0.000 1.332 256 H CB 0.225 30.037 29.762 0.083 0.000 1.386 256 H HN 0.260 nan 8.280 nan 0.000 0.516 257 I N -3.065 117.483 120.570 -0.037 0.000 3.928 257 I HA 0.381 4.552 4.170 0.000 0.000 0.335 257 I C 0.321 176.428 176.117 -0.018 0.000 1.325 257 I CA 0.359 61.584 61.300 -0.124 0.000 1.107 257 I CB 1.001 38.969 38.000 -0.054 0.000 1.014 257 I HN 0.201 nan 8.210 nan 0.000 0.400 258 G N 1.586 110.423 108.800 0.061 0.000 2.768 258 G HA2 -0.252 3.709 3.960 0.000 0.000 0.666 258 G HA3 -0.252 3.709 3.960 0.000 0.000 0.666 258 G C -0.255 174.738 174.900 0.154 0.000 1.162 258 G CA -0.193 44.965 45.100 0.096 0.000 1.226 258 G HN 0.279 nan 8.290 nan 0.000 0.535 259 Y N 1.656 122.020 120.300 0.107 0.000 2.128 259 Y HA -0.011 4.539 4.550 0.000 0.000 0.284 259 Y C 2.758 178.756 175.900 0.162 0.000 1.154 259 Y CA 3.318 61.501 58.100 0.138 0.000 1.149 259 Y CB -0.188 38.361 38.460 0.148 0.000 0.976 259 Y HN 0.879 nan 8.280 nan 0.000 0.505 260 A N 0.156 123.073 122.820 0.163 0.000 1.902 260 A HA -0.122 4.198 4.320 0.000 0.000 0.217 260 A C 2.414 180.095 177.584 0.162 0.000 1.181 260 A CA 2.003 54.128 52.037 0.145 0.000 0.623 260 A CB -1.468 17.651 19.000 0.199 0.000 0.818 260 A HN 0.585 nan 8.150 nan 0.000 0.443 261 A N -0.335 122.562 122.820 0.128 0.000 1.930 261 A HA 0.249 4.570 4.320 0.000 0.000 0.217 261 A C 2.442 180.110 177.584 0.139 0.000 1.175 261 A CA 1.763 53.878 52.037 0.130 0.000 0.627 261 A CB -0.870 18.154 19.000 0.040 0.000 0.815 261 A HN 1.036 nan 8.150 nan 0.000 0.443 262 A N -0.442 122.390 122.820 0.020 0.000 2.015 262 A HA 0.042 4.362 4.320 0.000 0.000 0.219 262 A C 2.133 179.648 177.584 -0.116 0.000 1.163 262 A CA 1.524 53.541 52.037 -0.033 0.000 0.646 262 A CB -0.818 18.163 19.000 -0.032 0.000 0.806 262 A HN 0.355 nan 8.150 nan 0.000 0.448 263 V N -1.231 118.553 119.914 -0.217 0.000 2.324 263 V HA -0.347 3.774 4.120 0.000 0.000 0.250 263 V C 2.321 178.376 176.094 -0.065 0.000 1.060 263 V CA 2.217 64.391 62.300 -0.209 0.000 1.042 263 V CB -1.104 30.605 31.823 -0.189 0.000 0.650 263 V HN 0.715 nan 8.190 nan 0.000 0.450 264 Y N 0.210 120.479 120.300 -0.052 0.000 2.200 264 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 264 Y C 2.623 178.498 175.900 -0.042 0.000 1.137 264 Y CA 1.816 59.900 58.100 -0.027 0.000 1.163 264 Y CB -0.258 38.200 38.460 -0.003 0.000 0.988 264 Y HN 0.258 nan 8.280 nan 0.000 0.518 265 E N 0.642 120.917 120.200 0.125 0.000 2.106 265 E HA -0.142 4.208 4.350 0.000 0.000 0.192 265 E C 1.897 178.474 176.600 -0.039 0.000 0.984 265 E CA 1.053 57.471 56.400 0.030 0.000 0.806 265 E CB -0.468 29.244 29.700 0.020 0.000 0.750 265 E HN 0.447 nan 8.360 nan 0.000 0.458 266 L N -0.419 120.753 121.223 -0.085 0.000 2.042 266 L HA -0.189 4.151 4.340 0.000 0.000 0.210 266 L C 2.395 179.324 176.870 0.098 0.000 1.076 266 L CA 1.005 55.782 54.840 -0.105 0.000 0.749 266 L CB -0.577 41.142 42.059 -0.566 0.000 0.893 266 L HN 0.099 nan 8.230 nan 0.000 0.432 267 V N -0.066 119.902 119.914 0.090 0.000 2.287 267 V HA -0.294 3.826 4.120 0.000 0.000 0.248 267 V C 2.452 178.486 176.094 -0.101 0.000 1.053 267 V CA 1.954 64.293 62.300 0.066 0.000 1.027 267 V CB -0.584 31.224 31.823 -0.026 0.000 0.646 267 V HN 0.485 nan 8.190 nan 0.000 0.447 268 E N -0.069 120.074 120.200 -0.094 0.000 2.058 268 E HA -0.216 4.134 4.350 0.000 0.000 0.194 268 E C 2.227 178.739 176.600 -0.146 0.000 0.997 268 E CA 1.703 58.026 56.400 -0.129 0.000 0.801 268 E CB -0.292 29.378 29.700 -0.050 0.000 0.746 268 E HN 0.558 nan 8.360 nan 0.000 0.450 269 I N 0.221 120.692 120.570 -0.166 0.000 2.118 269 I HA -0.287 3.883 4.170 0.000 0.000 0.241 269 I C 2.114 178.032 176.117 -0.331 0.000 1.070 269 I CA 1.494 62.605 61.300 -0.315 0.000 1.327 269 I CB -0.216 37.468 38.000 -0.527 0.000 1.034 269 I HN 0.017 nan 8.210 nan 0.000 0.405 270 F N -0.411 119.507 119.950 -0.053 0.000 2.473 270 F HA -0.009 4.518 4.527 0.000 0.000 0.294 270 F C 2.383 178.151 175.800 -0.053 0.000 1.103 270 F CA 0.562 58.551 58.000 -0.018 0.000 1.442 270 F CB -0.103 38.932 39.000 0.060 0.000 1.097 270 F HN 0.030 nan 8.300 nan 0.000 0.547 271 Q N -0.586 119.217 119.800 0.006 0.000 2.350 271 Q HA 0.290 4.630 4.340 0.000 0.000 0.225 271 Q C 1.671 177.513 176.000 -0.265 0.000 0.878 271 Q CA 0.846 56.552 55.803 -0.161 0.000 0.935 271 Q CB 0.453 28.967 28.738 -0.373 0.000 1.099 271 Q HN 0.378 nan 8.270 nan 0.000 0.527 272 G N 1.624 110.275 108.800 -0.249 0.000 2.160 272 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 272 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 272 G C -0.306 174.579 174.900 -0.025 0.000 1.022 272 G CA 0.801 45.836 45.100 -0.109 0.000 0.741 272 G HN 0.343 nan 8.290 nan 0.000 0.508 273 Y N -2.446 117.889 120.300 0.058 0.000 2.638 273 Y HA 0.802 5.353 4.550 0.000 0.000 0.339 273 Y C -0.063 175.868 175.900 0.051 0.000 1.084 273 Y CA -2.489 55.642 58.100 0.053 0.000 1.068 273 Y CB 0.754 39.251 38.460 0.061 0.000 1.294 273 Y HN 0.116 nan 8.280 nan 0.000 0.480 274 E N 0.470 120.866 120.200 0.325 0.000 2.376 274 E HA 0.418 4.768 4.350 0.000 0.000 0.266 274 E C -0.165 176.612 176.600 0.296 0.000 1.009 274 E CA 0.303 56.837 56.400 0.222 0.000 0.902 274 E CB 1.127 30.918 29.700 0.152 0.000 0.972 274 E HN 0.800 nan 8.360 nan 0.000 0.439 275 A N 3.481 126.430 122.820 0.215 0.000 2.431 275 A HA 0.401 4.721 4.320 0.000 0.000 0.239 275 A C 0.930 178.675 177.584 0.268 0.000 1.230 275 A CA 0.526 52.685 52.037 0.203 0.000 0.928 275 A CB 0.027 19.094 19.000 0.112 0.000 1.006 275 A HN 0.862 nan 8.150 nan 0.000 0.520 276 G N -0.241 108.693 108.800 0.223 0.000 2.562 276 G HA2 -0.160 3.800 3.960 0.000 0.000 0.250 276 G HA3 -0.160 3.800 3.960 0.000 0.000 0.250 276 G C -0.426 174.560 174.900 0.144 0.000 1.269 276 G CA 0.143 45.366 45.100 0.205 0.000 0.919 276 G HN 0.612 nan 8.290 nan 0.000 0.574 277 E N 0.445 120.637 120.200 -0.013 0.000 2.413 277 E HA 0.510 4.860 4.350 0.000 0.000 0.277 277 E C -2.532 173.734 176.600 -0.558 0.000 0.958 277 E CA -1.560 54.571 56.400 -0.449 0.000 0.779 277 E CB 3.317 32.916 29.700 -0.169 0.000 1.278 277 E HN 0.442 nan 8.360 nan 0.000 0.456 278 P HA 0.252 nan 4.420 nan 0.000 0.312 278 P C -0.978 176.089 177.300 -0.387 0.000 1.308 278 P CA -0.488 62.413 63.100 -0.333 0.000 0.743 278 P CB 1.030 32.566 31.700 -0.273 0.000 1.364 279 R N -1.053 119.158 120.500 -0.481 0.000 2.628 279 R HA 0.528 4.868 4.340 0.000 0.000 0.288 279 R C 0.087 176.061 176.300 -0.543 0.000 0.980 279 R CA -0.658 55.075 56.100 -0.611 0.000 0.891 279 R CB 1.143 30.832 30.300 -1.018 0.000 1.188 279 R HN 0.673 nan 8.270 nan 0.000 0.450 280 G N 4.157 112.556 108.800 -0.669 0.000 2.638 280 G HA2 -0.132 3.828 3.960 0.000 0.000 0.227 280 G HA3 -0.132 3.828 3.960 0.000 0.000 0.227 280 G C -0.897 173.605 174.900 -0.663 0.000 1.096 280 G CA -0.591 43.820 45.100 -1.149 0.000 0.866 280 G HN 0.693 nan 8.290 nan 0.000 0.493 281 P HA -0.164 nan 4.420 nan 0.000 0.220 281 P C 0.777 177.756 177.300 -0.534 0.000 1.149 281 P CA 1.087 63.827 63.100 -0.601 0.000 0.829 281 P CB -0.140 31.441 31.700 -0.199 0.000 0.772 282 V N 0.750 120.410 119.914 -0.423 0.000 1.973 282 V HA 0.038 4.158 4.120 0.000 0.000 0.255 282 V C 0.406 176.330 176.094 -0.284 0.000 1.605 282 V CA -0.601 61.561 62.300 -0.231 0.000 1.542 282 V CB -2.307 29.454 31.823 -0.103 0.000 1.504 282 V HN -0.049 nan 8.190 nan 0.000 0.505 283 Y N 2.619 122.868 120.300 -0.085 0.000 2.597 283 Y HA 0.216 4.767 4.550 0.000 0.000 0.336 283 Y C -1.401 174.430 175.900 -0.115 0.000 1.216 283 Y CA -2.150 55.886 58.100 -0.107 0.000 1.463 283 Y CB -0.315 38.094 38.460 -0.085 0.000 1.303 283 Y HN 0.357 nan 8.280 nan 0.000 0.576 284 P HA -0.049 nan 4.420 nan 0.000 0.266 284 P C -0.388 176.906 177.300 -0.009 0.000 1.193 284 P CA 0.017 63.074 63.100 -0.072 0.000 0.770 284 P CB 0.484 32.135 31.700 -0.082 0.000 0.836 285 L N 2.332 123.544 121.223 -0.018 0.000 2.485 285 L HA 0.052 4.392 4.340 0.000 0.000 0.275 285 L C 1.164 178.033 176.870 -0.002 0.000 1.207 285 L CA -0.039 54.803 54.840 0.004 0.000 0.855 285 L CB -0.121 41.950 42.059 0.021 0.000 1.114 285 L HN 0.512 nan 8.230 nan 0.000 0.485 286 D N 2.569 122.966 120.400 -0.005 0.000 2.423 286 D HA 0.204 4.845 4.640 0.000 0.000 0.255 286 D C -2.096 174.207 176.300 0.005 0.000 1.174 286 D CA -1.956 52.038 54.000 -0.010 0.000 1.008 286 D CB 0.292 41.076 40.800 -0.026 0.000 1.101 286 D HN 0.128 nan 8.370 nan 0.000 0.516 287 P HA -0.112 nan 4.420 nan 0.000 0.216 287 P C 0.784 178.102 177.300 0.030 0.000 1.150 287 P CA 1.376 64.484 63.100 0.014 0.000 0.837 287 P CB 0.156 31.860 31.700 0.007 0.000 0.786 288 E N -0.319 119.898 120.200 0.027 0.000 2.106 288 E HA -0.158 4.192 4.350 0.000 0.000 0.192 288 E C 1.934 178.589 176.600 0.091 0.000 0.984 288 E CA 1.097 57.527 56.400 0.049 0.000 0.806 288 E CB -0.656 29.057 29.700 0.023 0.000 0.750 288 E HN 0.392 nan 8.360 nan 0.000 0.458 289 E N 0.606 120.844 120.200 0.063 0.000 2.072 289 E HA -0.143 4.207 4.350 0.000 0.000 0.191 289 E C 1.875 178.576 176.600 0.169 0.000 0.985 289 E CA 0.979 57.439 56.400 0.099 0.000 0.801 289 E CB -0.007 29.713 29.700 0.032 0.000 0.750 289 E HN 0.128 nan 8.360 nan 0.000 0.452 290 K N 0.505 120.964 120.400 0.099 0.000 2.032 290 K HA -0.154 4.166 4.320 0.000 0.000 0.209 290 K C 2.202 178.848 176.600 0.077 0.000 1.048 290 K CA 1.219 57.552 56.287 0.076 0.000 0.927 290 K CB -0.175 32.347 32.500 0.036 0.000 0.712 290 K HN 0.060 nan 8.250 nan 0.000 0.441 291 A N 0.651 123.521 122.820 0.084 0.000 1.902 291 A HA -0.199 4.122 4.320 0.000 0.000 0.217 291 A C 1.944 179.580 177.584 0.087 0.000 1.181 291 A CA 1.356 53.430 52.037 0.062 0.000 0.623 291 A CB -0.925 18.112 19.000 0.061 0.000 0.818 291 A HN 0.617 nan 8.150 nan 0.000 0.443 292 W N 0.203 121.500 121.300 -0.004 0.000 2.358 292 W HA -0.156 4.504 4.660 0.000 0.000 0.303 292 W C 1.712 178.237 176.519 0.010 0.000 1.208 292 W CA 1.792 59.143 57.345 0.010 0.000 1.274 292 W CB -0.249 29.227 29.460 0.027 0.000 1.138 292 W HN 0.288 nan 8.180 nan 0.000 0.515 293 L N 1.463 122.811 121.223 0.207 0.000 2.056 293 L HA -0.085 4.255 4.340 0.000 0.000 0.207 293 L C 2.476 179.238 176.870 -0.179 0.000 1.078 293 L CA 1.963 56.806 54.840 0.005 0.000 0.749 293 L CB -0.939 41.215 42.059 0.159 0.000 0.901 293 L HN -0.063 nan 8.230 nan 0.000 0.433 294 R N -0.610 119.810 120.500 -0.133 0.000 2.091 294 R HA -0.136 4.204 4.340 0.000 0.000 0.238 294 R C 2.245 178.416 176.300 -0.216 0.000 1.136 294 R CA 1.417 57.411 56.100 -0.176 0.000 0.959 294 R CB -0.683 29.540 30.300 -0.128 0.000 0.856 294 R HN 0.513 nan 8.270 nan 0.000 0.437 295 A N 1.010 123.684 122.820 -0.243 0.000 1.929 295 A HA -0.001 4.319 4.320 0.000 0.000 0.216 295 A C 2.340 179.718 177.584 -0.343 0.000 1.176 295 A CA 1.333 53.213 52.037 -0.260 0.000 0.628 295 A CB -0.549 18.302 19.000 -0.249 0.000 0.816 295 A HN 0.377 nan 8.150 nan 0.000 0.444 296 A N -0.123 122.366 122.820 -0.552 0.000 1.978 296 A HA 0.004 4.324 4.320 0.000 0.000 0.220 296 A C 2.009 179.428 177.584 -0.275 0.000 1.170 296 A CA 2.052 53.740 52.037 -0.581 0.000 0.636 296 A CB -0.812 17.571 19.000 -1.029 0.000 0.810 296 A HN 1.218 nan 8.150 nan 0.000 0.448 297 V N -4.466 115.327 119.914 -0.201 0.000 3.578 297 V HA 0.561 4.681 4.120 0.000 0.000 0.290 297 V C 1.933 177.995 176.094 -0.055 0.000 1.376 297 V CA 0.662 62.926 62.300 -0.060 0.000 1.083 297 V CB -0.602 31.236 31.823 0.025 0.000 0.911 297 V HN 0.421 nan 8.190 nan 0.000 0.433 298 A N 1.685 124.435 122.820 -0.117 0.000 1.908 298 A HA -0.198 4.123 4.320 0.000 0.000 0.218 298 A C 2.180 179.744 177.584 -0.034 0.000 1.181 298 A CA 2.435 54.415 52.037 -0.095 0.000 0.627 298 A CB -0.496 18.438 19.000 -0.109 0.000 0.818 298 A HN 0.626 nan 8.150 nan 0.000 0.445 299 K N 0.286 120.668 120.400 -0.029 0.000 1.985 299 K HA 0.023 4.343 4.320 0.000 0.000 0.210 299 K C 2.021 178.642 176.600 0.036 0.000 1.047 299 K CA 1.919 58.204 56.287 -0.002 0.000 0.932 299 K CB -0.754 31.738 32.500 -0.013 0.000 0.716 299 K HN 0.272 nan 8.250 nan 0.000 0.439 300 A N 1.036 123.892 122.820 0.060 0.000 1.948 300 A HA -0.249 4.071 4.320 0.000 0.000 0.220 300 A C 2.184 179.859 177.584 0.152 0.000 1.177 300 A CA 2.199 54.298 52.037 0.103 0.000 0.636 300 A CB -0.698 18.381 19.000 0.131 0.000 0.815 300 A HN 0.517 nan 8.150 nan 0.000 0.449 301 K N 0.299 120.818 120.400 0.199 0.000 2.026 301 K HA -0.172 4.148 4.320 0.000 0.000 0.208 301 K C 2.313 178.999 176.600 0.142 0.000 1.048 301 K CA 1.913 58.364 56.287 0.272 0.000 0.929 301 K CB -0.246 32.346 32.500 0.153 0.000 0.713 301 K HN 0.614 nan 8.250 nan 0.000 0.439 302 S N 0.302 116.046 115.700 0.074 0.000 2.399 302 S HA -0.182 4.289 4.470 0.000 0.000 0.231 302 S C 1.727 176.355 174.600 0.047 0.000 1.022 302 S CA 1.007 59.235 58.200 0.046 0.000 0.983 302 S CB -0.297 62.916 63.200 0.021 0.000 0.803 302 S HN 0.418 nan 8.310 nan 0.000 0.480 303 Q N 0.405 120.236 119.800 0.052 0.000 2.515 303 Q HA 0.258 4.599 4.340 0.000 0.000 0.212 303 Q C -0.281 175.744 176.000 0.041 0.000 0.970 303 Q CA 0.209 56.038 55.803 0.042 0.000 0.941 303 Q CB -0.252 28.512 28.738 0.043 0.000 0.998 303 Q HN 0.567 nan 8.270 nan 0.000 0.518 304 L N 1.614 122.871 121.223 0.055 0.000 2.261 304 L HA 0.236 4.576 4.340 0.000 0.000 0.289 304 L C 0.380 177.270 176.870 0.033 0.000 1.059 304 L CA -0.341 54.526 54.840 0.045 0.000 0.816 304 L CB 0.746 42.845 42.059 0.067 0.000 1.191 304 L HN -0.032 nan 8.230 nan 0.000 0.431 305 R N 4.772 125.281 120.500 0.016 0.000 3.585 305 R HA 0.404 4.744 4.340 0.000 0.000 0.324 305 R C -0.620 175.682 176.300 0.002 0.000 1.372 305 R CA -0.236 55.869 56.100 0.009 0.000 1.291 305 R CB 0.150 30.451 30.300 0.002 0.000 1.470 305 R HN 0.449 nan 8.270 nan 0.000 0.633 306 L N 0.000 121.227 121.223 0.007 0.000 2.949 306 L HA 0.000 4.340 4.340 0.000 0.000 0.249 306 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 306 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502