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 2wrf_1_C DATA FIRST_RESID 7 DATA SEQUENCE IcVGYHSNNS TEKVDTILER NVTVTHAQDI LEKTHNGKLc KLNGIPPLEL DATA SEQUENCE GDcSIAGWLL GNPEcDRLLT VPEWSYIMEK ENPRNGLcYP GSFNDYEELK DATA SEQUENCE HLISSVTHFE KVKILPKDRW TQHTTTGGSQ GcAVFDNPSF FRNMVWLTKK DATA SEQUENCE GSNYPVAKGS YNNTSGEQML IIWGVHHPND ETEQRTLYQN VGAYVSVGTS DATA SEQUENCE TLNKRSLPEI ATRPEVNGQG GRMEFSWTIL DIWDTINFES TGNLIAPEYG DATA SEQUENCE FKISKRGSSG IMKTEGTLEN cETKcQTPLG AINTTLPFHN IHPLTIGEcP DATA SEQUENCE KYVKSERLVL ATGLRNVPQX XXXGLFGAIA GFIEGGWQGM VDGWYGYHHS DATA SEQUENCE NDQGSGYAAD KESTQKAFDG ITNKVNSVIE KMNTQFEAVG KEFSNLEKRL DATA SEQUENCE ENLNKKMEDG FLDVWTYNAE LLVLMENEMT LDFHDSNVKN LYDKVRMQLR DATA SEQUENCE DNVKELGNGc FEFYHKcDDE cMNSVKNGTY DYSKYEEESK 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.404 176.117 0.479 0.000 1.063 7 I CA 0.000 61.511 61.300 0.351 0.000 1.566 7 I CB 0.000 38.130 38.000 0.217 0.000 1.214 8 c N 6.485 125.387 118.600 0.504 0.000 2.379 8 c HA 0.671 5.241 4.570 -0.000 0.000 0.323 8 c C -0.069 174.430 174.090 0.681 0.000 1.262 8 c CA -0.574 56.114 56.329 0.598 0.000 1.581 8 c CB 1.497 44.359 42.510 0.586 0.000 2.221 8 c HN 0.404 nan 8.230 nan 0.000 0.497 9 V N 3.661 123.950 119.914 0.625 0.000 2.439 9 V HA 0.865 4.985 4.120 -0.000 0.000 0.282 9 V C 0.699 176.872 176.094 0.133 0.000 1.039 9 V CA 0.514 63.088 62.300 0.457 0.000 0.913 9 V CB 1.123 33.367 31.823 0.701 0.000 0.983 9 V HN 1.168 nan 8.190 nan 0.000 0.460 10 G N 3.603 112.270 108.800 -0.221 0.000 2.600 10 G HA2 0.685 4.644 3.960 -0.000 0.000 0.293 10 G HA3 0.685 4.644 3.960 -0.000 0.000 0.293 10 G C -1.889 172.611 174.900 -0.667 0.000 1.408 10 G CA -0.604 43.990 45.100 -0.843 0.000 0.782 10 G HN 0.715 nan 8.290 nan 0.000 0.482 11 Y N -1.676 118.265 120.300 -0.598 0.000 2.545 11 Y HA 0.766 5.316 4.550 -0.000 0.000 0.348 11 Y C -0.095 175.690 175.900 -0.191 0.000 1.002 11 Y CA -1.750 56.222 58.100 -0.213 0.000 1.039 11 Y CB 0.828 39.225 38.460 -0.105 0.000 1.271 11 Y HN 0.783 nan 8.280 nan 0.000 0.467 12 H N 1.537 120.681 119.070 0.124 0.000 2.972 12 H HA 0.515 5.071 4.556 -0.000 0.000 0.343 12 H C -0.462 174.933 175.328 0.112 0.000 1.054 12 H CA 0.888 57.003 56.048 0.112 0.000 1.412 12 H CB 0.351 30.265 29.762 0.253 0.000 1.385 12 H HN 1.116 nan 8.280 nan 0.000 0.600 13 S N 2.807 118.266 115.700 -0.401 0.000 2.627 13 S HA 0.689 5.159 4.470 -0.000 0.000 0.283 13 S C -0.513 173.719 174.600 -0.613 0.000 1.127 13 S CA -0.359 57.589 58.200 -0.420 0.000 0.863 13 S CB 1.498 64.603 63.200 -0.159 0.000 1.121 13 S HN 1.065 nan 8.310 nan 0.000 0.479 14 N N -0.386 118.086 118.700 -0.380 0.000 3.339 14 N HA 0.235 4.975 4.740 -0.000 0.000 0.275 14 N C -1.781 173.660 175.510 -0.116 0.000 1.514 14 N CA -0.758 52.171 53.050 -0.202 0.000 0.879 14 N CB 0.064 38.474 38.487 -0.128 0.000 1.557 14 N HN 0.273 nan 8.380 nan 0.000 0.524 15 N N -0.398 118.273 118.700 -0.048 0.000 2.843 15 N HA 0.063 4.803 4.740 -0.000 0.000 0.284 15 N C -0.728 174.756 175.510 -0.043 0.000 1.274 15 N CA 0.136 53.165 53.050 -0.035 0.000 1.045 15 N CB -0.300 38.184 38.487 -0.006 0.000 1.370 15 N HN 0.498 nan 8.380 nan 0.000 0.525 16 S N -0.191 115.458 115.700 -0.085 0.000 2.525 16 S HA 0.308 4.778 4.470 -0.000 0.000 0.278 16 S C 1.166 175.721 174.600 -0.074 0.000 1.234 16 S CA -0.509 57.638 58.200 -0.089 0.000 1.058 16 S CB 0.699 63.795 63.200 -0.172 0.000 0.983 16 S HN 0.422 nan 8.310 nan 0.000 0.495 17 T N 0.932 115.456 114.554 -0.049 0.000 3.040 17 T HA 0.328 4.678 4.350 -0.000 0.000 0.266 17 T C 0.126 174.804 174.700 -0.037 0.000 1.005 17 T CA -0.358 61.717 62.100 -0.041 0.000 0.906 17 T CB -0.087 68.765 68.868 -0.026 0.000 1.082 17 T HN 0.616 nan 8.240 nan 0.000 0.531 18 E N 1.826 122.003 120.200 -0.039 0.000 2.360 18 E HA 0.359 4.709 4.350 -0.000 0.000 0.269 18 E C -0.695 175.884 176.600 -0.035 0.000 1.022 18 E CA -0.185 56.200 56.400 -0.027 0.000 0.887 18 E CB 0.757 30.451 29.700 -0.010 0.000 0.990 18 E HN 0.129 nan 8.360 nan 0.000 0.426 19 K N 1.258 121.642 120.400 -0.027 0.000 2.164 19 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 19 K C -0.663 175.922 176.600 -0.025 0.000 0.951 19 K CA -0.606 55.663 56.287 -0.031 0.000 0.844 19 K CB 1.742 34.225 32.500 -0.029 0.000 1.099 19 K HN 0.351 nan 8.250 nan 0.000 0.435 20 V N -1.731 118.165 119.914 -0.030 0.000 3.074 20 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 20 V C -1.007 175.068 176.094 -0.033 0.000 1.117 20 V CA -0.885 61.400 62.300 -0.026 0.000 1.014 20 V CB 2.235 34.046 31.823 -0.020 0.000 1.057 20 V HN 0.566 nan 8.190 nan 0.000 0.438 21 D N 1.428 121.807 120.400 -0.035 0.000 2.198 21 D HA 0.767 5.407 4.640 -0.000 0.000 0.247 21 D C 0.211 176.487 176.300 -0.040 0.000 1.010 21 D CA 0.106 54.082 54.000 -0.040 0.000 0.880 21 D CB 2.076 42.849 40.800 -0.044 0.000 1.209 21 D HN 1.125 nan 8.370 nan 0.000 0.451 22 T N -2.049 112.480 114.554 -0.041 0.000 2.773 22 T HA 0.416 4.765 4.350 -0.000 0.000 0.278 22 T C 1.011 175.684 174.700 -0.044 0.000 1.011 22 T CA -0.722 61.354 62.100 -0.040 0.000 1.014 22 T CB 0.706 69.554 68.868 -0.035 0.000 1.293 22 T HN 0.247 nan 8.240 nan 0.000 0.554 23 I N -0.227 120.317 120.570 -0.043 0.000 2.439 23 I HA 0.130 4.300 4.170 -0.000 0.000 0.251 23 I C 1.760 177.854 176.117 -0.039 0.000 1.139 23 I CA 0.996 62.269 61.300 -0.045 0.000 1.438 23 I CB -0.090 37.882 38.000 -0.045 0.000 1.085 23 I HN 0.556 nan 8.210 nan 0.000 0.427 24 L N -0.568 120.633 121.223 -0.036 0.000 2.477 24 L HA 0.201 4.541 4.340 -0.000 0.000 0.220 24 L C 0.591 177.441 176.870 -0.034 0.000 1.106 24 L CA 0.154 54.974 54.840 -0.034 0.000 0.851 24 L CB 0.017 42.056 42.059 -0.034 0.000 0.994 24 L HN 0.177 nan 8.230 nan 0.000 0.462 25 E N 0.145 120.324 120.200 -0.036 0.000 2.363 25 E HA 0.333 4.683 4.350 -0.000 0.000 0.281 25 E C -1.008 175.571 176.600 -0.037 0.000 0.953 25 E CA -0.750 55.629 56.400 -0.036 0.000 0.778 25 E CB 1.775 31.453 29.700 -0.038 0.000 1.220 25 E HN -0.056 nan 8.360 nan 0.000 0.431 26 R N 2.237 122.716 120.500 -0.035 0.000 2.691 26 R HA 0.400 4.740 4.340 -0.000 0.000 0.259 26 R C 0.008 176.288 176.300 -0.035 0.000 1.048 26 R CA -0.893 55.187 56.100 -0.034 0.000 1.086 26 R CB 0.211 30.492 30.300 -0.031 0.000 1.166 26 R HN 0.682 nan 8.270 nan 0.000 0.526 27 N N -0.480 118.200 118.700 -0.034 0.000 2.708 27 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 27 N C -0.636 174.851 175.510 -0.039 0.000 1.017 27 N CA 0.535 53.565 53.050 -0.034 0.000 0.742 27 N CB -1.188 37.281 38.487 -0.030 0.000 0.943 27 N HN 0.274 nan 8.380 nan 0.000 0.539 28 V N 0.969 120.857 119.914 -0.043 0.000 2.479 28 V HA 0.022 4.142 4.120 -0.000 0.000 0.281 28 V C 1.096 177.155 176.094 -0.059 0.000 1.031 28 V CA 0.078 62.346 62.300 -0.052 0.000 1.038 28 V CB 1.074 32.864 31.823 -0.055 0.000 0.981 28 V HN 0.216 nan 8.190 nan 0.000 0.478 29 T N 5.888 120.402 114.554 -0.066 0.000 2.851 29 T HA 0.443 4.792 4.350 -0.000 0.000 0.298 29 T C -0.056 174.581 174.700 -0.105 0.000 0.977 29 T CA -0.171 61.883 62.100 -0.077 0.000 1.126 29 T CB 0.982 69.804 68.868 -0.075 0.000 0.916 29 T HN 0.739 nan 8.240 nan 0.000 0.529 30 V N 0.615 120.462 119.914 -0.112 0.000 3.040 30 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 30 V C 1.249 177.219 176.094 -0.208 0.000 1.115 30 V CA -0.578 61.631 62.300 -0.152 0.000 0.998 30 V CB 1.291 33.048 31.823 -0.110 0.000 1.042 30 V HN 0.856 nan 8.190 nan 0.000 0.433 31 T N -0.431 113.944 114.554 -0.299 0.000 2.746 31 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 31 T C 0.492 174.672 174.700 -0.868 0.000 1.039 31 T CA 1.856 63.630 62.100 -0.542 0.000 1.142 31 T CB -0.620 68.002 68.868 -0.410 0.000 0.866 31 T HN 1.001 nan 8.240 nan 0.000 0.444 32 H N -0.382 118.740 119.070 0.087 0.000 3.086 32 H HA 0.751 5.307 4.556 -0.000 0.000 0.353 32 H C -0.310 175.080 175.328 0.104 0.000 1.134 32 H CA -0.465 55.666 56.048 0.139 0.000 1.248 32 H CB 1.567 31.494 29.762 0.275 0.000 1.878 32 H HN 0.456 nan 8.280 nan 0.000 0.527 33 A N 1.861 124.791 122.820 0.182 0.000 2.548 33 A HA 0.828 5.148 4.320 -0.000 0.000 0.262 33 A C -1.255 176.400 177.584 0.118 0.000 1.271 33 A CA -0.753 51.356 52.037 0.120 0.000 0.839 33 A CB 2.099 21.135 19.000 0.061 0.000 1.381 33 A HN 0.614 nan 8.150 nan 0.000 0.468 34 Q N -0.005 119.846 119.800 0.085 0.000 2.313 34 Q HA 0.351 4.690 4.340 -0.000 0.000 0.260 34 Q C -2.305 173.731 176.000 0.060 0.000 0.972 34 Q CA -0.523 55.326 55.803 0.076 0.000 0.886 34 Q CB 1.829 30.618 28.738 0.085 0.000 1.373 34 Q HN 0.680 nan 8.270 nan 0.000 0.416 35 D N 3.880 124.312 120.400 0.054 0.000 2.316 35 D HA 0.200 4.840 4.640 -0.000 0.000 0.245 35 D C 0.792 177.130 176.300 0.065 0.000 1.171 35 D CA -0.226 53.803 54.000 0.049 0.000 0.856 35 D CB 0.891 41.715 40.800 0.041 0.000 1.090 35 D HN 0.639 nan 8.370 nan 0.000 0.476 36 I N 1.101 121.720 120.570 0.082 0.000 3.956 36 I HA 0.271 4.441 4.170 -0.000 0.000 0.333 36 I C -0.044 176.178 176.117 0.175 0.000 1.302 36 I CA -0.315 61.063 61.300 0.130 0.000 1.122 36 I CB 0.229 38.339 38.000 0.184 0.000 1.013 36 I HN 0.123 nan 8.210 nan 0.000 0.405 37 L N 2.504 123.798 121.223 0.119 0.000 2.262 37 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 37 L C 0.016 176.947 176.870 0.102 0.000 1.035 37 L CA -0.319 54.595 54.840 0.123 0.000 0.820 37 L CB 0.907 42.991 42.059 0.043 0.000 1.204 37 L HN 0.109 nan 8.230 nan 0.000 0.424 38 E N 3.777 124.056 120.200 0.131 0.000 2.344 38 E HA 0.119 4.469 4.350 -0.000 0.000 0.270 38 E C -0.055 176.623 176.600 0.131 0.000 1.021 38 E CA 0.712 57.181 56.400 0.115 0.000 0.887 38 E CB 0.874 30.644 29.700 0.117 0.000 0.997 38 E HN 0.608 nan 8.360 nan 0.000 0.429 39 K N 1.819 122.274 120.400 0.092 0.000 2.477 39 K HA 0.140 4.460 4.320 -0.000 0.000 0.208 39 K C -0.505 176.140 176.600 0.075 0.000 1.117 39 K CA 0.027 56.368 56.287 0.090 0.000 1.039 39 K CB 1.138 33.669 32.500 0.052 0.000 0.937 39 K HN 0.468 nan 8.250 nan 0.000 0.570 40 T N 0.607 115.190 114.554 0.048 0.000 2.876 40 T HA 0.348 4.697 4.350 -0.000 0.000 0.289 40 T C -1.545 173.156 174.700 0.003 0.000 1.014 40 T CA -0.743 61.338 62.100 -0.030 0.000 0.986 40 T CB 0.805 69.637 68.868 -0.061 0.000 1.021 40 T HN 0.314 nan 8.240 nan 0.000 0.458 41 H N 2.230 121.301 119.070 0.002 0.000 2.679 41 H HA 0.578 5.134 4.556 -0.000 0.000 0.367 41 H C 1.172 176.488 175.328 -0.020 0.000 1.162 41 H CA -1.000 55.036 56.048 -0.020 0.000 1.181 41 H CB 0.712 30.457 29.762 -0.029 0.000 1.693 41 H HN 0.377 nan 8.280 nan 0.000 0.538 42 N N 1.272 120.050 118.700 0.131 0.000 2.049 42 N HA -0.229 4.511 4.740 -0.000 0.000 0.198 42 N C 1.474 177.050 175.510 0.110 0.000 1.030 42 N CA 2.951 56.048 53.050 0.078 0.000 0.870 42 N CB -0.521 37.995 38.487 0.049 0.000 1.045 42 N HN 1.092 nan 8.380 nan 0.000 0.434 43 G N -0.408 108.540 108.800 0.246 0.000 2.213 43 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 43 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 43 G C -0.129 174.820 174.900 0.082 0.000 0.992 43 G CA 0.675 45.903 45.100 0.212 0.000 0.632 43 G HN 0.687 nan 8.290 nan 0.000 0.511 44 K N -0.074 120.354 120.400 0.047 0.000 2.395 44 K HA 0.835 5.155 4.320 -0.000 0.000 0.247 44 K C -0.862 175.739 176.600 0.002 0.000 0.973 44 K CA -1.251 55.045 56.287 0.015 0.000 0.828 44 K CB 2.134 34.643 32.500 0.015 0.000 1.272 44 K HN 0.070 nan 8.250 nan 0.000 0.439 45 L N 1.399 122.624 121.223 0.004 0.000 2.292 45 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 45 L C -0.527 176.378 176.870 0.059 0.000 1.065 45 L CA -0.098 54.761 54.840 0.032 0.000 0.806 45 L CB 1.153 43.238 42.059 0.044 0.000 1.175 45 L HN 0.772 nan 8.230 nan 0.000 0.431 46 c N 0.295 118.956 118.600 0.102 0.000 3.318 46 c HA 0.505 5.075 4.570 -0.000 0.000 0.329 46 c C -0.060 174.122 174.090 0.153 0.000 1.449 46 c CA -1.640 54.741 56.329 0.087 0.000 1.397 46 c CB 1.943 44.481 42.510 0.046 0.000 1.810 46 c HN 0.725 nan 8.230 nan 0.000 0.449 47 K N 0.302 120.762 120.400 0.100 0.000 2.336 47 K HA 0.372 4.692 4.320 -0.000 0.000 0.262 47 K C -0.891 175.801 176.600 0.154 0.000 0.992 47 K CA -0.079 56.280 56.287 0.121 0.000 0.927 47 K CB 0.240 32.779 32.500 0.064 0.000 0.956 47 K HN 0.469 nan 8.250 nan 0.000 0.495 48 L N 3.167 124.505 121.223 0.191 0.000 2.384 48 L HA 0.250 4.590 4.340 -0.000 0.000 0.261 48 L C -1.202 175.740 176.870 0.120 0.000 1.024 48 L CA -0.047 54.888 54.840 0.158 0.000 0.899 48 L CB 0.134 42.331 42.059 0.230 0.000 1.243 48 L HN 0.646 nan 8.230 nan 0.000 0.449 49 N N 3.307 122.053 118.700 0.077 0.000 2.815 49 N HA -0.165 4.574 4.740 -0.000 0.000 0.248 49 N C 0.912 176.448 175.510 0.043 0.000 1.110 49 N CA 1.323 54.405 53.050 0.054 0.000 0.699 49 N CB -1.521 36.998 38.487 0.053 0.000 1.040 49 N HN 1.059 nan 8.380 nan 0.000 0.555 50 G N -1.083 107.744 108.800 0.045 0.000 2.550 50 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.233 50 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.233 50 G C 0.186 175.109 174.900 0.039 0.000 1.170 50 G CA 0.335 45.456 45.100 0.034 0.000 0.693 50 G HN 0.426 nan 8.290 nan 0.000 0.512 51 I N 3.570 124.168 120.570 0.047 0.000 2.662 51 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 51 I C -1.680 174.474 176.117 0.062 0.000 1.161 51 I CA -1.738 59.592 61.300 0.050 0.000 1.415 51 I CB -0.006 38.024 38.000 0.049 0.000 1.385 51 I HN 0.044 nan 8.210 nan 0.000 0.552 52 P HA 0.347 nan 4.420 nan 0.000 0.276 52 P C -2.532 174.706 177.300 -0.103 0.000 1.261 52 P CA -1.238 61.848 63.100 -0.024 0.000 0.800 52 P CB 0.046 31.727 31.700 -0.032 0.000 1.066 53 P HA 0.260 nan 4.420 nan 0.000 0.297 53 P C -1.086 175.948 177.300 -0.443 0.000 1.307 53 P CA -0.365 62.331 63.100 -0.674 0.000 0.773 53 P CB 0.324 31.209 31.700 -1.359 0.000 1.265 54 L N 0.190 121.038 121.223 -0.626 0.000 2.264 54 L HA 0.318 4.658 4.340 -0.000 0.000 0.287 54 L C -0.069 176.419 176.870 -0.637 0.000 1.039 54 L CA -0.134 54.267 54.840 -0.733 0.000 0.829 54 L CB -0.497 40.745 42.059 -1.363 0.000 1.211 54 L HN 0.214 nan 8.230 nan 0.000 0.427 55 E N 4.957 124.876 120.200 -0.469 0.000 2.257 55 E HA 0.102 4.452 4.350 -0.000 0.000 0.278 55 E C 0.308 176.664 176.600 -0.408 0.000 1.049 55 E CA 0.030 56.207 56.400 -0.370 0.000 0.876 55 E CB 1.103 30.651 29.700 -0.254 0.000 1.035 55 E HN 0.748 nan 8.360 nan 0.000 0.419 56 L N 2.713 123.713 121.223 -0.371 0.000 2.664 56 L HA 0.152 4.491 4.340 -0.000 0.000 0.233 56 L C 1.338 178.078 176.870 -0.217 0.000 1.113 56 L CA 0.245 54.874 54.840 -0.351 0.000 0.896 56 L CB -0.167 41.673 42.059 -0.365 0.000 1.163 56 L HN 0.841 nan 8.230 nan 0.000 0.497 57 G N 2.394 111.086 108.800 -0.180 0.000 2.634 57 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.309 57 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.309 57 G C 0.196 175.034 174.900 -0.102 0.000 1.265 57 G CA 0.667 45.693 45.100 -0.123 0.000 0.998 57 G HN 0.538 nan 8.290 nan 0.000 0.551 58 D N 0.213 120.567 120.400 -0.076 0.000 2.434 58 D HA 0.354 4.993 4.640 -0.000 0.000 0.232 58 D C 0.686 176.956 176.300 -0.051 0.000 1.166 58 D CA -0.023 53.943 54.000 -0.057 0.000 0.830 58 D CB -0.550 40.226 40.800 -0.040 0.000 0.960 58 D HN 0.516 nan 8.370 nan 0.000 0.497 59 c N 0.386 118.945 118.600 -0.069 0.000 2.349 59 c HA 0.776 5.345 4.570 -0.000 0.000 0.361 59 c C 0.581 174.637 174.090 -0.056 0.000 1.189 59 c CA -0.583 55.716 56.329 -0.050 0.000 2.155 59 c CB 1.261 43.740 42.510 -0.051 0.000 2.336 59 c HN 0.498 nan 8.230 nan 0.000 0.540 60 S N 1.106 116.796 115.700 -0.016 0.000 2.607 60 S HA 0.521 4.991 4.470 -0.000 0.000 0.303 60 S C 0.829 175.451 174.600 0.037 0.000 1.086 60 S CA -0.637 57.562 58.200 -0.002 0.000 0.995 60 S CB 0.636 63.849 63.200 0.022 0.000 1.084 60 S HN 0.616 nan 8.310 nan 0.000 0.507 61 I N 1.299 121.899 120.570 0.050 0.000 2.264 61 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 61 I C 2.787 178.932 176.117 0.046 0.000 1.111 61 I CA 1.825 63.187 61.300 0.103 0.000 1.382 61 I CB -1.098 36.900 38.000 -0.004 0.000 1.060 61 I HN 0.886 nan 8.210 nan 0.000 0.418 62 A N 0.986 123.781 122.820 -0.041 0.000 1.873 62 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 62 A C 2.475 179.966 177.584 -0.156 0.000 1.186 62 A CA 1.779 53.673 52.037 -0.238 0.000 0.616 62 A CB -1.324 17.407 19.000 -0.448 0.000 0.823 62 A HN 0.435 nan 8.150 nan 0.000 0.442 63 G N -1.280 107.488 108.800 -0.053 0.000 2.440 63 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 63 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 63 G C 1.373 176.314 174.900 0.068 0.000 1.154 63 G CA 1.250 46.359 45.100 0.016 0.000 0.767 63 G HN 0.704 nan 8.290 nan 0.000 0.552 64 W N 1.380 122.609 121.300 -0.119 0.000 2.353 64 W HA 0.005 4.665 4.660 -0.001 0.000 0.319 64 W C 2.283 178.750 176.519 -0.087 0.000 1.207 64 W CA 1.394 58.670 57.345 -0.114 0.000 1.291 64 W CB -0.730 28.621 29.460 -0.181 0.000 1.159 64 W HN 0.127 nan 8.180 nan 0.000 0.478 65 L N 0.271 121.208 121.223 -0.477 0.000 2.141 65 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 65 L C 2.553 179.255 176.870 -0.281 0.000 1.094 65 L CA 0.984 55.409 54.840 -0.692 0.000 0.763 65 L CB -0.850 40.770 42.059 -0.733 0.000 0.908 65 L HN 0.085 nan 8.230 nan 0.000 0.437 66 L N -0.506 120.538 121.223 -0.298 0.000 2.179 66 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 66 L C 1.390 178.188 176.870 -0.120 0.000 1.096 66 L CA 0.902 55.502 54.840 -0.399 0.000 0.779 66 L CB -0.468 40.976 42.059 -1.024 0.000 0.922 66 L HN 0.527 nan 8.230 nan 0.000 0.443 67 G N 0.660 109.453 108.800 -0.011 0.000 2.140 67 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.211 67 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.211 67 G C 0.087 175.083 174.900 0.160 0.000 1.013 67 G CA 0.006 45.154 45.100 0.079 0.000 0.705 67 G HN 0.360 nan 8.290 nan 0.000 0.508 68 N N 0.697 119.550 118.700 0.255 0.000 2.132 68 N HA 0.037 4.777 4.740 -0.000 0.000 0.280 68 N C -0.444 175.089 175.510 0.038 0.000 1.318 68 N CA -0.379 52.764 53.050 0.155 0.000 0.822 68 N CB 0.866 39.447 38.487 0.157 0.000 1.058 68 N HN 0.146 nan 8.380 nan 0.000 0.489 69 P HA -0.099 nan 4.420 nan 0.000 0.222 69 P C 0.536 177.803 177.300 -0.055 0.000 1.142 69 P CA 1.070 64.143 63.100 -0.045 0.000 0.788 69 P CB 0.315 31.967 31.700 -0.079 0.000 0.767 70 E N -2.000 118.175 120.200 -0.042 0.000 2.435 70 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 70 E C 0.912 177.502 176.600 -0.018 0.000 1.029 70 E CA 0.476 56.850 56.400 -0.043 0.000 0.865 70 E CB -0.653 29.025 29.700 -0.036 0.000 0.833 70 E HN 0.170 nan 8.360 nan 0.000 0.510 71 c N 0.854 119.461 118.600 0.012 0.000 2.906 71 c HA 0.153 4.723 4.570 -0.000 0.000 0.274 71 c C 1.418 175.539 174.090 0.051 0.000 1.257 71 c CA -0.728 55.624 56.329 0.038 0.000 1.695 71 c CB -0.489 42.075 42.510 0.090 0.000 1.958 71 c HN 0.365 nan 8.230 nan 0.000 0.619 72 D N 2.304 122.720 120.400 0.027 0.000 2.133 72 D HA -0.128 4.512 4.640 -0.000 0.000 0.192 72 D C 1.557 177.877 176.300 0.032 0.000 1.001 72 D CA 1.144 55.162 54.000 0.030 0.000 0.844 72 D CB -0.261 40.542 40.800 0.006 0.000 0.944 72 D HN 0.527 nan 8.370 nan 0.000 0.447 73 R N 1.205 121.712 120.500 0.012 0.000 4.559 73 R HA 0.177 4.517 4.340 -0.000 0.000 0.177 73 R C -0.114 176.182 176.300 -0.007 0.000 1.875 73 R CA 0.112 56.215 56.100 0.006 0.000 1.509 73 R CB -0.844 29.454 30.300 -0.003 0.000 1.395 73 R HN 0.235 nan 8.270 nan 0.000 0.830 74 L N 1.078 122.307 121.223 0.010 0.000 2.381 74 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 74 L C -0.257 176.613 176.870 0.000 0.000 0.997 74 L CA -0.895 53.931 54.840 -0.023 0.000 0.818 74 L CB 2.111 44.156 42.059 -0.022 0.000 1.310 74 L HN 0.262 nan 8.230 nan 0.000 0.416 75 L N 1.180 122.378 121.223 -0.042 0.000 2.280 75 L HA 0.682 5.022 4.340 -0.000 0.000 0.287 75 L C 0.468 177.328 176.870 -0.018 0.000 1.023 75 L CA -0.549 54.287 54.840 -0.008 0.000 0.819 75 L CB 0.939 42.986 42.059 -0.019 0.000 1.212 75 L HN 0.681 nan 8.230 nan 0.000 0.420 76 T N 1.013 115.617 114.554 0.084 0.000 3.254 76 T HA 0.458 4.807 4.350 -0.000 0.000 0.385 76 T C 0.097 174.944 174.700 0.246 0.000 1.528 76 T CA -0.311 61.887 62.100 0.163 0.000 1.212 76 T CB 0.267 69.362 68.868 0.378 0.000 1.145 76 T HN 1.527 nan 8.240 nan 0.000 0.631 77 V N 4.937 124.963 119.914 0.187 0.000 2.555 77 V HA 0.101 4.220 4.120 -0.000 0.000 0.299 77 V C -1.240 175.046 176.094 0.321 0.000 1.012 77 V CA -1.108 61.314 62.300 0.204 0.000 1.180 77 V CB 0.645 32.554 31.823 0.143 0.000 0.887 77 V HN 0.491 nan 8.190 nan 0.000 0.476 78 P HA -0.129 nan 4.420 nan 0.000 0.221 78 P C 0.141 177.497 177.300 0.094 0.000 1.141 78 P CA 1.237 64.503 63.100 0.277 0.000 0.794 78 P CB 0.198 32.086 31.700 0.313 0.000 0.764 79 E N -0.376 119.855 120.200 0.052 0.000 2.246 79 E HA 0.353 4.703 4.350 -0.000 0.000 0.266 79 E C -1.390 175.195 176.600 -0.024 0.000 0.880 79 E CA -1.062 55.251 56.400 -0.145 0.000 0.762 79 E CB 1.094 30.759 29.700 -0.059 0.000 1.180 79 E HN -0.046 nan 8.360 nan 0.000 0.416 80 W N 2.700 123.977 121.300 -0.040 0.000 2.975 80 W HA 0.510 5.170 4.660 -0.000 0.000 0.342 80 W C 0.412 176.891 176.519 -0.067 0.000 1.168 80 W CA -0.441 56.845 57.345 -0.098 0.000 1.141 80 W CB 0.459 29.806 29.460 -0.189 0.000 1.445 80 W HN 0.328 nan 8.180 nan 0.000 0.560 81 S N -0.016 115.818 115.700 0.223 0.000 2.460 81 S HA 0.248 4.718 4.470 -0.000 0.000 0.226 81 S C 0.046 174.872 174.600 0.377 0.000 1.057 81 S CA 0.768 59.106 58.200 0.229 0.000 0.948 81 S CB -0.636 62.717 63.200 0.255 0.000 0.822 81 S HN 0.778 nan 8.310 nan 0.000 0.512 82 Y N -0.651 119.754 120.300 0.176 0.000 2.644 82 Y HA 0.825 5.375 4.550 -0.000 0.000 0.338 82 Y C -1.235 174.621 175.900 -0.074 0.000 1.119 82 Y CA -1.874 56.276 58.100 0.083 0.000 1.060 82 Y CB 0.989 39.462 38.460 0.023 0.000 1.294 82 Y HN -0.007 nan 8.280 nan 0.000 0.472 83 I N 2.927 123.427 120.570 -0.116 0.000 2.433 83 I HA 0.381 4.550 4.170 -0.000 0.000 0.292 83 I C -0.831 175.145 176.117 -0.235 0.000 1.001 83 I CA -1.003 60.063 61.300 -0.389 0.000 1.119 83 I CB 1.957 39.685 38.000 -0.454 0.000 1.289 83 I HN 0.572 nan 8.210 nan 0.000 0.438 84 M N 6.084 125.492 119.600 -0.320 0.000 2.061 84 M HA 0.371 4.851 4.480 -0.000 0.000 0.346 84 M C -0.461 175.708 176.300 -0.217 0.000 1.112 84 M CA -0.116 55.069 55.300 -0.192 0.000 1.021 84 M CB 1.082 33.572 32.600 -0.184 0.000 1.530 84 M HN 0.484 nan 8.290 nan 0.000 0.437 85 E N 2.641 122.743 120.200 -0.164 0.000 2.222 85 E HA 0.364 4.714 4.350 -0.000 0.000 0.267 85 E C -0.996 175.540 176.600 -0.106 0.000 0.884 85 E CA -0.766 55.542 56.400 -0.155 0.000 0.764 85 E CB 1.869 31.477 29.700 -0.154 0.000 1.169 85 E HN 0.415 nan 8.360 nan 0.000 0.413 86 K N 1.701 122.045 120.400 -0.092 0.000 2.344 86 K HA -0.094 4.226 4.320 -0.000 0.000 0.260 86 K C 0.875 177.446 176.600 -0.050 0.000 0.988 86 K CA 0.307 56.555 56.287 -0.065 0.000 0.909 86 K CB 0.454 32.922 32.500 -0.054 0.000 0.968 86 K HN 0.448 nan 8.250 nan 0.000 0.505 87 E N 1.053 121.232 120.200 -0.035 0.000 2.031 87 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 87 E C -0.480 176.112 176.600 -0.013 0.000 0.994 87 E CA 1.666 58.053 56.400 -0.022 0.000 0.800 87 E CB 0.084 29.776 29.700 -0.013 0.000 0.752 87 E HN 0.507 nan 8.360 nan 0.000 0.447 88 N N 0.805 119.499 118.700 -0.011 0.000 2.746 88 N HA 0.292 5.032 4.740 -0.000 0.000 0.250 88 N C -2.713 172.793 175.510 -0.008 0.000 1.146 88 N CA -1.211 51.838 53.050 -0.002 0.000 0.828 88 N CB 1.632 40.121 38.487 0.004 0.000 1.158 88 N HN 0.011 nan 8.380 nan 0.000 0.519 89 P HA 0.116 nan 4.420 nan 0.000 0.267 89 P C 0.591 177.887 177.300 -0.007 0.000 1.200 89 P CA -0.134 62.955 63.100 -0.017 0.000 0.772 89 P CB 1.269 32.958 31.700 -0.019 0.000 0.855 90 R N 1.233 121.727 120.500 -0.010 0.000 2.075 90 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 90 R C 0.176 176.477 176.300 0.002 0.000 1.114 90 R CA 0.995 57.093 56.100 -0.004 0.000 0.972 90 R CB -0.323 29.972 30.300 -0.009 0.000 0.869 90 R HN 0.554 nan 8.270 nan 0.000 0.437 91 N N 0.825 119.524 118.700 -0.000 0.000 2.918 91 N HA 0.143 4.882 4.740 -0.000 0.000 0.247 91 N C -0.231 175.293 175.510 0.024 0.000 1.117 91 N CA -0.594 52.463 53.050 0.010 0.000 1.005 91 N CB 1.550 40.039 38.487 0.003 0.000 1.297 91 N HN 0.191 nan 8.380 nan 0.000 0.513 92 G N 0.714 109.534 108.800 0.033 0.000 3.392 92 G HA2 0.294 4.254 3.960 -0.000 0.000 0.188 92 G HA3 0.294 4.254 3.960 -0.000 0.000 0.188 92 G C -0.065 174.882 174.900 0.079 0.000 1.485 92 G CA -0.586 44.532 45.100 0.029 0.000 0.943 92 G HN 0.286 nan 8.290 nan 0.000 0.627 93 L N 2.338 123.611 121.223 0.082 0.000 2.515 93 L HA 0.097 4.437 4.340 -0.000 0.000 0.281 93 L C 1.972 178.993 176.870 0.250 0.000 1.131 93 L CA -0.792 54.182 54.840 0.224 0.000 0.905 93 L CB 0.405 42.581 42.059 0.195 0.000 1.246 93 L HN 0.684 nan 8.230 nan 0.000 0.463 94 c N 1.821 120.575 118.600 0.256 0.000 2.453 94 c HA -0.150 4.420 4.570 -0.000 0.000 0.277 94 c C 1.256 175.396 174.090 0.083 0.000 1.262 94 c CA -0.182 56.186 56.329 0.066 0.000 1.718 94 c CB -0.867 41.595 42.510 -0.079 0.000 2.031 94 c HN 0.638 nan 8.230 nan 0.000 0.480 95 Y N 4.018 124.332 120.300 0.023 0.000 2.359 95 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 95 Y C -2.193 173.844 175.900 0.227 0.000 1.058 95 Y CA -2.342 55.837 58.100 0.132 0.000 1.244 95 Y CB 0.358 38.912 38.460 0.157 0.000 1.187 95 Y HN 0.170 nan 8.280 nan 0.000 0.510 96 P HA 0.297 nan 4.420 nan 0.000 0.269 96 P C -0.099 177.365 177.300 0.274 0.000 1.217 96 P CA 0.618 63.780 63.100 0.104 0.000 0.783 96 P CB 0.874 32.543 31.700 -0.051 0.000 0.898 97 G N -0.225 108.695 108.800 0.200 0.000 2.441 97 G HA2 0.425 4.385 3.960 -0.000 0.000 0.222 97 G HA3 0.425 4.385 3.960 -0.000 0.000 0.222 97 G C -1.336 173.651 174.900 0.145 0.000 1.254 97 G CA 0.058 45.270 45.100 0.187 0.000 0.959 97 G HN 0.726 nan 8.290 nan 0.000 0.474 98 S N -1.336 114.447 115.700 0.138 0.000 2.651 98 S HA 0.827 5.297 4.470 -0.000 0.000 0.279 98 S C -1.774 172.922 174.600 0.160 0.000 1.148 98 S CA -0.709 57.565 58.200 0.124 0.000 0.837 98 S CB 2.576 65.829 63.200 0.088 0.000 1.138 98 S HN 1.474 nan 8.310 nan 0.000 0.478 99 F N 1.816 121.760 119.950 -0.009 0.000 2.507 99 F HA 0.535 5.062 4.527 -0.001 0.000 0.328 99 F C -0.688 175.161 175.800 0.081 0.000 1.136 99 F CA -0.993 56.996 58.000 -0.018 0.000 0.930 99 F CB 1.625 40.437 39.000 -0.312 0.000 1.166 99 F HN 0.615 nan 8.300 nan 0.000 0.436 100 N N 4.719 123.654 118.700 0.391 0.000 2.514 100 N HA 0.143 4.883 4.740 -0.000 0.000 0.277 100 N C -0.541 175.282 175.510 0.522 0.000 1.126 100 N CA 0.266 53.504 53.050 0.314 0.000 0.978 100 N CB 0.682 39.217 38.487 0.080 0.000 1.106 100 N HN 0.589 nan 8.380 nan 0.000 0.461 101 D N 1.049 121.683 120.400 0.390 0.000 2.689 101 D HA -0.255 4.385 4.640 -0.000 0.000 0.237 101 D C 0.698 177.352 176.300 0.589 0.000 1.148 101 D CA 0.484 54.751 54.000 0.444 0.000 0.656 101 D CB -0.893 40.145 40.800 0.396 0.000 1.050 101 D HN 0.585 nan 8.370 nan 0.000 0.426 102 Y N 0.763 121.209 120.300 0.242 0.000 2.200 102 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 102 Y C 2.036 177.857 175.900 -0.130 0.000 1.137 102 Y CA 2.163 60.224 58.100 -0.065 0.000 1.163 102 Y CB 0.063 38.448 38.460 -0.125 0.000 0.988 102 Y HN 0.020 nan 8.280 nan 0.000 0.518 103 E N 0.166 120.294 120.200 -0.120 0.000 2.047 103 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 103 E C 2.114 178.631 176.600 -0.139 0.000 0.987 103 E CA 1.434 57.685 56.400 -0.249 0.000 0.799 103 E CB -0.277 29.327 29.700 -0.159 0.000 0.752 103 E HN 0.379 nan 8.360 nan 0.000 0.449 104 E N 0.049 120.271 120.200 0.037 0.000 2.209 104 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 104 E C 1.980 178.650 176.600 0.116 0.000 0.993 104 E CA 0.570 57.057 56.400 0.146 0.000 0.819 104 E CB -0.069 29.806 29.700 0.292 0.000 0.745 104 E HN 0.177 nan 8.360 nan 0.000 0.477 105 L N 1.009 122.175 121.223 -0.095 0.000 2.127 105 L HA -0.042 4.298 4.340 -0.000 0.000 0.203 105 L C 2.058 178.668 176.870 -0.434 0.000 1.080 105 L CA 1.585 56.075 54.840 -0.583 0.000 0.768 105 L CB -0.180 41.206 42.059 -1.121 0.000 0.924 105 L HN -0.160 nan 8.230 nan 0.000 0.444 106 K N -1.073 119.058 120.400 -0.448 0.000 2.044 106 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 106 K C 2.306 178.775 176.600 -0.218 0.000 1.049 106 K CA 1.856 57.901 56.287 -0.403 0.000 0.927 106 K CB -0.460 31.725 32.500 -0.525 0.000 0.713 106 K HN 0.505 nan 8.250 nan 0.000 0.443 107 H N 0.627 119.562 119.070 -0.226 0.000 2.293 107 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 107 H C 2.198 177.475 175.328 -0.084 0.000 1.082 107 H CA 1.815 57.783 56.048 -0.134 0.000 1.308 107 H CB -0.105 29.593 29.762 -0.107 0.000 1.375 107 H HN 0.109 nan 8.280 nan 0.000 0.495 108 L N 2.357 123.547 121.223 -0.055 0.000 2.013 108 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 108 L C 2.131 178.927 176.870 -0.123 0.000 1.073 108 L CA 1.982 56.780 54.840 -0.069 0.000 0.753 108 L CB -0.808 41.245 42.059 -0.011 0.000 0.890 108 L HN 0.485 nan 8.230 nan 0.000 0.432 109 I N -3.442 117.043 120.570 -0.142 0.000 3.838 109 I HA 0.150 4.320 4.170 -0.000 0.000 0.320 109 I C 1.682 177.800 176.117 0.002 0.000 1.429 109 I CA 0.024 61.285 61.300 -0.066 0.000 1.223 109 I CB -0.506 37.442 38.000 -0.088 0.000 1.147 109 I HN 0.050 nan 8.210 nan 0.000 0.410 110 S N 1.657 117.306 115.700 -0.085 0.000 2.359 110 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 110 S C 1.085 175.760 174.600 0.125 0.000 1.038 110 S CA 1.839 60.016 58.200 -0.037 0.000 1.051 110 S CB -0.094 63.008 63.200 -0.163 0.000 0.944 110 S HN 0.847 nan 8.310 nan 0.000 0.433 111 S N 0.144 115.858 115.700 0.024 0.000 2.536 111 S HA 0.740 5.210 4.470 -0.000 0.000 0.287 111 S C -0.647 173.812 174.600 -0.235 0.000 1.101 111 S CA -0.788 57.380 58.200 -0.054 0.000 0.950 111 S CB 2.065 65.220 63.200 -0.074 0.000 1.056 111 S HN 0.444 nan 8.310 nan 0.000 0.481 112 V N -1.906 117.664 119.914 -0.572 0.000 3.130 112 V HA 0.984 5.104 4.120 -0.000 0.000 0.310 112 V C -0.434 175.391 176.094 -0.448 0.000 1.158 112 V CA -0.227 61.745 62.300 -0.546 0.000 1.029 112 V CB 1.500 32.818 31.823 -0.841 0.000 1.057 112 V HN 1.358 nan 8.190 nan 0.000 0.436 113 T N 1.779 116.201 114.554 -0.220 0.000 3.834 113 T HA 0.288 4.638 4.350 -0.000 0.000 0.201 113 T C -0.701 174.032 174.700 0.056 0.000 0.626 113 T CA -0.011 62.034 62.100 -0.092 0.000 1.298 113 T CB -0.831 67.974 68.868 -0.105 0.000 1.064 113 T HN 1.683 nan 8.240 nan 0.000 0.564 114 H N 1.061 120.084 119.070 -0.078 0.000 3.315 114 H HA 0.846 5.402 4.556 -0.000 0.000 0.280 114 H C -1.628 173.702 175.328 0.003 0.000 1.664 114 H CA -1.820 54.178 56.048 -0.083 0.000 1.531 114 H CB 0.779 30.520 29.762 -0.036 0.000 1.673 114 H HN 0.328 nan 8.280 nan 0.000 0.857 115 F N 0.551 120.147 119.950 -0.590 0.000 2.941 115 F HA 0.299 4.826 4.527 -0.000 0.000 0.359 115 F C -1.141 174.509 175.800 -0.252 0.000 1.231 115 F CA -0.377 57.375 58.000 -0.414 0.000 1.089 115 F CB 1.179 40.042 39.000 -0.228 0.000 1.407 115 F HN 0.769 nan 8.300 nan 0.000 0.538 116 E N 5.938 125.757 120.200 -0.636 0.000 2.256 116 E HA 0.286 4.635 4.350 -0.000 0.000 0.268 116 E C -1.556 174.863 176.600 -0.301 0.000 0.877 116 E CA -0.937 55.292 56.400 -0.284 0.000 0.757 116 E CB 1.808 31.436 29.700 -0.121 0.000 1.183 116 E HN 0.622 nan 8.360 nan 0.000 0.418 117 K N 3.255 123.537 120.400 -0.196 0.000 2.249 117 K HA 0.331 4.651 4.320 -0.000 0.000 0.280 117 K C -0.713 175.784 176.600 -0.172 0.000 1.033 117 K CA -0.546 55.535 56.287 -0.344 0.000 0.946 117 K CB 1.101 33.371 32.500 -0.384 0.000 1.005 117 K HN 0.351 nan 8.250 nan 0.000 0.469 118 V N 1.011 120.819 119.914 -0.177 0.000 2.789 118 V HA 0.440 4.559 4.120 -0.000 0.000 0.311 118 V C -0.904 175.146 176.094 -0.072 0.000 1.073 118 V CA -1.090 61.175 62.300 -0.058 0.000 0.921 118 V CB 1.656 33.435 31.823 -0.072 0.000 1.009 118 V HN 0.820 nan 8.190 nan 0.000 0.426 119 K N 3.512 123.854 120.400 -0.096 0.000 2.383 119 K HA 0.403 4.722 4.320 -0.000 0.000 0.286 119 K C 0.712 177.158 176.600 -0.256 0.000 1.051 119 K CA 0.266 56.316 56.287 -0.395 0.000 0.974 119 K CB 0.852 33.122 32.500 -0.383 0.000 0.968 119 K HN 0.909 nan 8.250 nan 0.000 0.475 120 I N 1.772 122.156 120.570 -0.310 0.000 3.883 120 I HA 0.142 4.312 4.170 -0.000 0.000 0.305 120 I C -0.097 175.988 176.117 -0.054 0.000 1.247 120 I CA -0.139 61.019 61.300 -0.237 0.000 1.350 120 I CB 0.462 38.054 38.000 -0.681 0.000 1.194 120 I HN 0.326 nan 8.210 nan 0.000 0.441 121 L N 3.499 124.655 121.223 -0.112 0.000 2.480 121 L HA 0.554 4.893 4.340 -0.000 0.000 0.253 121 L C -2.562 174.230 176.870 -0.130 0.000 1.324 121 L CA -1.622 53.170 54.840 -0.080 0.000 0.916 121 L CB 0.795 42.883 42.059 0.049 0.000 1.160 121 L HN -0.125 nan 8.230 nan 0.000 0.503 122 P HA -0.117 nan 4.420 nan 0.000 0.261 122 P C 0.729 177.977 177.300 -0.086 0.000 1.158 122 P CA 0.484 63.493 63.100 -0.152 0.000 0.758 122 P CB 0.771 32.391 31.700 -0.133 0.000 0.763 123 K N 3.065 123.470 120.400 0.008 0.000 2.113 123 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 123 K C 0.840 177.541 176.600 0.168 0.000 1.047 123 K CA 2.115 58.494 56.287 0.154 0.000 0.928 123 K CB -0.164 32.420 32.500 0.140 0.000 0.716 123 K HN 0.545 nan 8.250 nan 0.000 0.446 124 D N -1.041 119.393 120.400 0.057 0.000 2.328 124 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 124 D C 1.232 177.528 176.300 -0.006 0.000 1.066 124 D CA 0.157 54.187 54.000 0.050 0.000 0.861 124 D CB 0.038 40.855 40.800 0.028 0.000 0.912 124 D HN 0.070 nan 8.370 nan 0.000 0.521 125 R N -0.425 120.005 120.500 -0.117 0.000 2.334 125 R HA 0.170 4.510 4.340 -0.000 0.000 0.220 125 R C -0.332 175.799 176.300 -0.282 0.000 0.917 125 R CA -0.268 55.692 56.100 -0.232 0.000 1.073 125 R CB -0.021 30.073 30.300 -0.344 0.000 1.056 125 R HN 0.183 nan 8.270 nan 0.000 0.506 126 W N 0.582 121.890 121.300 0.014 0.000 1.919 126 W HA 0.135 4.795 4.660 0.000 0.000 0.347 126 W C 1.353 177.898 176.519 0.043 0.000 0.698 126 W CA -0.473 56.897 57.345 0.042 0.000 2.240 126 W CB 0.698 30.173 29.460 0.024 0.000 2.021 126 W HN 0.067 nan 8.180 nan 0.000 0.527 127 T N -3.062 111.587 114.554 0.159 0.000 2.803 127 T HA -0.281 4.069 4.350 -0.000 0.000 0.269 127 T C 1.358 176.073 174.700 0.026 0.000 1.052 127 T CA 1.258 63.401 62.100 0.072 0.000 1.136 127 T CB 0.039 68.919 68.868 0.019 0.000 0.864 127 T HN 0.350 nan 8.240 nan 0.000 0.467 128 Q N 0.378 120.185 119.800 0.011 0.000 2.444 128 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 128 Q C -0.308 175.358 176.000 -0.558 0.000 0.948 128 Q CA 0.337 55.999 55.803 -0.235 0.000 0.946 128 Q CB 0.090 28.658 28.738 -0.282 0.000 1.027 128 Q HN 0.766 nan 8.270 nan 0.000 0.513 129 H N -1.835 117.197 119.070 -0.063 0.000 2.928 129 H HA 0.277 4.832 4.556 -0.001 0.000 0.371 129 H C -0.779 174.483 175.328 -0.110 0.000 1.186 129 H CA -0.754 55.188 56.048 -0.177 0.000 1.134 129 H CB 1.534 31.098 29.762 -0.330 0.000 1.824 129 H HN -0.174 nan 8.280 nan 0.000 0.554 130 T N 1.555 116.098 114.554 -0.019 0.000 2.794 130 T HA 0.271 4.620 4.350 -0.000 0.000 0.296 130 T C 0.405 175.062 174.700 -0.071 0.000 0.949 130 T CA -0.441 61.624 62.100 -0.058 0.000 1.101 130 T CB 0.194 68.992 68.868 -0.116 0.000 0.905 130 T HN 0.736 nan 8.240 nan 0.000 0.516 131 T N -1.149 113.385 114.554 -0.033 0.000 3.516 131 T HA 0.361 4.711 4.350 -0.000 0.000 0.245 131 T C 0.960 175.651 174.700 -0.016 0.000 1.077 131 T CA -0.542 61.550 62.100 -0.014 0.000 1.222 131 T CB -0.282 68.638 68.868 0.086 0.000 1.045 131 T HN 0.660 nan 8.240 nan 0.000 0.585 132 T N -3.395 111.105 114.554 -0.090 0.000 3.131 132 T HA 0.381 4.731 4.350 -0.000 0.000 0.283 132 T C 1.203 175.814 174.700 -0.149 0.000 0.906 132 T CA 0.178 62.233 62.100 -0.074 0.000 0.882 132 T CB -0.227 68.603 68.868 -0.063 0.000 1.208 132 T HN 0.580 nan 8.240 nan 0.000 0.561 133 G N 0.617 109.224 108.800 -0.322 0.000 2.272 133 G HA2 0.481 4.440 3.960 -0.000 0.000 0.247 133 G HA3 0.481 4.440 3.960 -0.000 0.000 0.247 133 G C 0.394 175.107 174.900 -0.312 0.000 1.272 133 G CA 0.139 44.911 45.100 -0.546 0.000 0.921 133 G HN 0.634 nan 8.290 nan 0.000 0.495 134 G N -0.167 108.549 108.800 -0.139 0.000 3.212 134 G HA2 0.740 4.700 3.960 -0.000 0.000 0.188 134 G HA3 0.740 4.700 3.960 -0.000 0.000 0.188 134 G C -0.619 174.440 174.900 0.264 0.000 1.254 134 G CA 0.141 45.335 45.100 0.157 0.000 0.957 134 G HN 1.230 nan 8.290 nan 0.000 0.596 135 S N -2.766 113.110 115.700 0.294 0.000 2.597 135 S HA 0.273 4.743 4.470 -0.000 0.000 0.274 135 S C 0.225 174.936 174.600 0.185 0.000 1.132 135 S CA -0.342 58.034 58.200 0.293 0.000 0.835 135 S CB 1.479 65.012 63.200 0.555 0.000 1.092 135 S HN 0.373 nan 8.310 nan 0.000 0.457 136 Q N 1.466 121.347 119.800 0.134 0.000 2.170 136 Q HA 0.082 4.421 4.340 -0.000 0.000 0.203 136 Q C 2.040 178.077 176.000 0.061 0.000 0.976 136 Q CA 2.210 58.060 55.803 0.078 0.000 0.858 136 Q CB -0.715 28.055 28.738 0.054 0.000 0.907 136 Q HN 0.852 nan 8.270 nan 0.000 0.433 137 G N -0.750 108.097 108.800 0.077 0.000 2.469 137 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 137 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 137 G C 0.714 175.624 174.900 0.016 0.000 1.150 137 G CA 1.136 46.252 45.100 0.025 0.000 0.763 137 G HN 0.448 nan 8.290 nan 0.000 0.561 138 c N 1.840 120.465 118.600 0.042 0.000 2.361 138 c HA 0.760 5.330 4.570 -0.000 0.000 0.336 138 c C 1.255 175.340 174.090 -0.009 0.000 1.406 138 c CA -1.186 55.116 56.329 -0.044 0.000 1.763 138 c CB -1.513 40.910 42.510 -0.145 0.000 2.761 138 c HN 0.597 nan 8.230 nan 0.000 0.566 139 A N 0.688 123.509 122.820 0.001 0.000 2.477 139 A HA 0.478 4.797 4.320 -0.000 0.000 0.246 139 A C 0.913 178.472 177.584 -0.042 0.000 1.078 139 A CA 0.290 52.330 52.037 0.005 0.000 0.770 139 A CB 0.477 19.486 19.000 0.016 0.000 1.011 139 A HN 0.367 nan 8.150 nan 0.000 0.494 140 V N 1.285 121.175 119.914 -0.041 0.000 2.906 140 V HA 0.142 4.261 4.120 -0.000 0.000 0.221 140 V C 0.599 176.587 176.094 -0.177 0.000 1.147 140 V CA 0.829 63.038 62.300 -0.153 0.000 1.235 140 V CB -0.463 31.297 31.823 -0.106 0.000 1.000 140 V HN 0.800 nan 8.190 nan 0.000 0.510 141 F N 0.855 120.819 119.950 0.024 0.000 2.850 141 F HA 0.407 4.934 4.527 -0.001 0.000 0.329 141 F C -0.624 175.186 175.800 0.017 0.000 1.182 141 F CA -1.300 56.712 58.000 0.020 0.000 1.270 141 F CB -0.015 38.997 39.000 0.020 0.000 0.979 141 F HN 0.238 nan 8.300 nan 0.000 0.506 142 D N 0.167 120.681 120.400 0.191 0.000 2.432 142 D HA 0.227 4.866 4.640 -0.000 0.000 0.265 142 D C -0.423 175.927 176.300 0.084 0.000 1.160 142 D CA -0.208 53.860 54.000 0.115 0.000 0.911 142 D CB 0.279 41.125 40.800 0.076 0.000 1.052 142 D HN 0.181 nan 8.370 nan 0.000 0.508 143 N N 1.442 120.194 118.700 0.088 0.000 2.472 143 N HA 0.422 5.162 4.740 -0.000 0.000 0.289 143 N C -2.586 172.961 175.510 0.062 0.000 1.156 143 N CA -1.968 51.124 53.050 0.070 0.000 0.940 143 N CB 1.355 39.886 38.487 0.074 0.000 1.200 143 N HN -0.066 nan 8.380 nan 0.000 0.511 144 P HA -0.025 nan 4.420 nan 0.000 0.260 144 P C -0.678 176.677 177.300 0.092 0.000 1.185 144 P CA 0.725 63.870 63.100 0.075 0.000 0.763 144 P CB 0.635 32.365 31.700 0.051 0.000 0.776 145 S N 2.821 118.595 115.700 0.124 0.000 2.911 145 S HA 0.835 5.305 4.470 -0.000 0.000 0.319 145 S C -1.630 173.133 174.600 0.271 0.000 1.154 145 S CA -0.412 57.879 58.200 0.151 0.000 0.857 145 S CB 0.605 63.854 63.200 0.082 0.000 1.279 145 S HN 0.216 nan 8.310 nan 0.000 0.593 146 F N 0.028 119.976 119.950 -0.004 0.000 2.779 146 F HA 0.586 5.113 4.527 -0.001 0.000 0.316 146 F C -1.730 174.018 175.800 -0.086 0.000 1.164 146 F CA -1.509 56.455 58.000 -0.061 0.000 0.924 146 F CB 0.687 39.761 39.000 0.124 0.000 1.348 146 F HN 0.556 nan 8.300 nan 0.000 0.467 147 F N 4.315 123.910 119.950 -0.591 0.000 2.571 147 F HA 0.186 4.712 4.527 -0.001 0.000 0.390 147 F C 1.645 177.404 175.800 -0.069 0.000 1.043 147 F CA -0.043 57.738 58.000 -0.365 0.000 1.164 147 F CB 0.165 38.831 39.000 -0.556 0.000 1.049 147 F HN 0.253 nan 8.300 nan 0.000 0.552 148 R N 1.902 122.485 120.500 0.140 0.000 2.139 148 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 148 R C 1.091 177.495 176.300 0.174 0.000 1.145 148 R CA 1.132 57.315 56.100 0.138 0.000 0.976 148 R CB -0.415 29.925 30.300 0.067 0.000 0.866 148 R HN 0.553 nan 8.270 nan 0.000 0.449 149 N N -0.455 118.334 118.700 0.149 0.000 2.336 149 N HA 0.061 4.801 4.740 -0.000 0.000 0.189 149 N C 0.133 175.806 175.510 0.272 0.000 1.113 149 N CA 0.465 53.633 53.050 0.198 0.000 0.858 149 N CB 0.343 38.882 38.487 0.086 0.000 0.970 149 N HN 0.079 nan 8.380 nan 0.000 0.471 150 M N 0.150 119.914 119.600 0.273 0.000 2.664 150 M HA 0.422 4.902 4.480 -0.000 0.000 0.314 150 M C -0.541 176.031 176.300 0.452 0.000 1.200 150 M CA -0.931 54.563 55.300 0.322 0.000 0.916 150 M CB 2.148 34.934 32.600 0.309 0.000 1.717 150 M HN -0.437 nan 8.290 nan 0.000 0.470 151 V N 1.591 121.719 119.914 0.357 0.000 2.409 151 V HA 0.261 4.381 4.120 -0.000 0.000 0.290 151 V C -1.237 174.946 176.094 0.148 0.000 1.017 151 V CA -0.667 61.787 62.300 0.256 0.000 0.841 151 V CB 1.885 33.812 31.823 0.174 0.000 1.003 151 V HN 0.848 nan 8.190 nan 0.000 0.426 152 W N 7.205 128.394 121.300 -0.185 0.000 2.497 152 W HA 0.435 5.094 4.660 -0.001 0.000 0.354 152 W C -0.385 175.963 176.519 -0.285 0.000 1.111 152 W CA -1.401 55.712 57.345 -0.387 0.000 1.510 152 W CB 0.392 29.327 29.460 -0.875 0.000 1.466 152 W HN 0.428 nan 8.180 nan 0.000 0.409 153 L N 7.271 128.567 121.223 0.122 0.000 2.418 153 L HA 0.183 4.523 4.340 -0.000 0.000 0.274 153 L C 0.970 177.969 176.870 0.214 0.000 1.135 153 L CA 0.296 55.105 54.840 -0.052 0.000 0.870 153 L CB 0.059 41.889 42.059 -0.381 0.000 1.154 153 L HN 0.264 nan 8.230 nan 0.000 0.462 154 T N -0.046 114.519 114.554 0.019 0.000 2.930 154 T HA 0.390 4.740 4.350 -0.000 0.000 0.290 154 T C -0.358 174.387 174.700 0.075 0.000 1.052 154 T CA -1.243 60.887 62.100 0.049 0.000 1.017 154 T CB 1.913 70.593 68.868 -0.314 0.000 1.137 154 T HN 0.563 nan 8.240 nan 0.000 0.511 155 K N 0.722 121.232 120.400 0.184 0.000 2.436 155 K HA 0.160 4.480 4.320 -0.000 0.000 0.275 155 K C -0.284 176.292 176.600 -0.040 0.000 0.999 155 K CA -0.550 55.816 56.287 0.130 0.000 0.980 155 K CB 0.540 33.140 32.500 0.167 0.000 0.919 155 K HN 0.713 nan 8.250 nan 0.000 0.484 156 K N 2.547 122.889 120.400 -0.096 0.000 2.253 156 K HA 0.222 4.542 4.320 -0.000 0.000 0.277 156 K C 0.643 177.195 176.600 -0.080 0.000 1.053 156 K CA 0.329 56.552 56.287 -0.107 0.000 0.892 156 K CB 0.744 33.152 32.500 -0.154 0.000 1.102 156 K HN 0.877 nan 8.250 nan 0.000 0.469 157 G N 2.868 111.628 108.800 -0.067 0.000 3.729 157 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.327 157 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.327 157 G C 0.327 175.202 174.900 -0.043 0.000 1.293 157 G CA 0.512 45.581 45.100 -0.052 0.000 1.011 157 G HN 0.613 nan 8.290 nan 0.000 0.673 158 S N 1.120 116.801 115.700 -0.031 0.000 2.828 158 S HA 0.401 4.870 4.470 -0.000 0.000 0.240 158 S C -0.488 174.116 174.600 0.006 0.000 0.912 158 S CA -0.045 58.148 58.200 -0.012 0.000 1.100 158 S CB -0.100 63.093 63.200 -0.012 0.000 1.271 158 S HN 0.706 nan 8.310 nan 0.000 0.476 159 N N 0.702 119.403 118.700 0.000 0.000 2.500 159 N HA 0.257 4.997 4.740 -0.000 0.000 0.291 159 N C -1.912 173.615 175.510 0.028 0.000 1.092 159 N CA -0.199 52.860 53.050 0.015 0.000 0.890 159 N CB 1.257 39.727 38.487 -0.028 0.000 1.466 159 N HN 0.299 nan 8.380 nan 0.000 0.507 160 Y N 5.077 125.390 120.300 0.022 0.000 2.804 160 Y HA 0.374 4.923 4.550 -0.000 0.000 0.330 160 Y C -2.143 173.825 175.900 0.113 0.000 1.092 160 Y CA -1.602 56.562 58.100 0.107 0.000 1.315 160 Y CB 0.597 39.146 38.460 0.148 0.000 1.188 160 Y HN 0.463 nan 8.280 nan 0.000 0.512 161 P HA -0.019 nan 4.420 nan 0.000 0.272 161 P C -0.546 176.962 177.300 0.346 0.000 1.240 161 P CA -0.280 62.892 63.100 0.121 0.000 0.791 161 P CB 0.776 32.424 31.700 -0.087 0.000 0.978 162 V N 1.100 121.158 119.914 0.241 0.000 2.539 162 V HA 0.060 4.179 4.120 -0.000 0.000 0.300 162 V C 0.842 177.102 176.094 0.277 0.000 1.019 162 V CA 0.554 62.989 62.300 0.226 0.000 1.160 162 V CB -0.754 31.173 31.823 0.173 0.000 0.901 162 V HN 0.664 nan 8.190 nan 0.000 0.481 163 A N 7.444 130.381 122.820 0.195 0.000 2.362 163 A HA 0.588 4.908 4.320 -0.000 0.000 0.276 163 A C 0.148 177.886 177.584 0.257 0.000 1.153 163 A CA -0.421 51.687 52.037 0.118 0.000 0.813 163 A CB 0.288 19.101 19.000 -0.311 0.000 1.081 163 A HN 0.813 nan 8.150 nan 0.000 0.507 164 K N 1.734 122.387 120.400 0.422 0.000 2.507 164 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 164 K C -0.344 176.450 176.600 0.324 0.000 0.943 164 K CA -0.397 56.087 56.287 0.328 0.000 0.794 164 K CB 2.579 35.197 32.500 0.197 0.000 1.188 164 K HN 0.887 nan 8.250 nan 0.000 0.428 165 G N 0.407 109.419 108.800 0.352 0.000 2.660 165 G HA2 0.668 4.628 3.960 -0.000 0.000 0.294 165 G HA3 0.668 4.628 3.960 -0.000 0.000 0.294 165 G C -1.230 173.809 174.900 0.232 0.000 1.369 165 G CA -0.625 44.599 45.100 0.207 0.000 0.912 165 G HN 0.523 nan 8.290 nan 0.000 0.479 166 S N -0.920 114.871 115.700 0.152 0.000 2.552 166 S HA 0.700 5.170 4.470 -0.000 0.000 0.272 166 S C -1.846 172.858 174.600 0.174 0.000 1.150 166 S CA -0.857 57.429 58.200 0.143 0.000 0.849 166 S CB 1.776 65.012 63.200 0.060 0.000 1.113 166 S HN 1.640 nan 8.310 nan 0.000 0.458 167 Y N 1.965 122.284 120.300 0.032 0.000 2.433 167 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 167 Y C -1.316 174.596 175.900 0.021 0.000 1.026 167 Y CA -0.588 57.528 58.100 0.027 0.000 1.037 167 Y CB 1.683 40.174 38.460 0.052 0.000 1.245 167 Y HN 0.909 nan 8.280 nan 0.000 0.443 168 N N 4.257 122.572 118.700 -0.642 0.000 2.419 168 N HA 0.118 4.858 4.740 -0.000 0.000 0.277 168 N C -1.142 173.933 175.510 -0.725 0.000 1.006 168 N CA -0.286 52.502 53.050 -0.437 0.000 0.923 168 N CB 0.962 39.319 38.487 -0.217 0.000 1.140 168 N HN 0.814 nan 8.380 nan 0.000 0.488 169 N N 1.966 120.534 118.700 -0.220 0.000 2.671 169 N HA -0.006 4.734 4.740 -0.000 0.000 0.274 169 N C 0.337 175.764 175.510 -0.138 0.000 1.188 169 N CA 0.024 53.057 53.050 -0.028 0.000 1.065 169 N CB -0.055 38.482 38.487 0.083 0.000 1.415 169 N HN 0.487 nan 8.380 nan 0.000 0.511 170 T N -1.915 112.571 114.554 -0.113 0.000 3.206 170 T HA 0.030 4.379 4.350 -0.000 0.000 0.253 170 T C 1.327 175.984 174.700 -0.071 0.000 1.042 170 T CA 0.042 62.162 62.100 0.033 0.000 0.931 170 T CB -0.351 68.621 68.868 0.175 0.000 1.029 170 T HN 0.278 nan 8.240 nan 0.000 0.564 171 S N 0.160 115.789 115.700 -0.120 0.000 2.527 171 S HA 0.418 4.888 4.470 -0.000 0.000 0.222 171 S C 2.095 176.621 174.600 -0.124 0.000 0.985 171 S CA 0.341 58.514 58.200 -0.045 0.000 0.921 171 S CB -0.524 62.697 63.200 0.034 0.000 0.772 171 S HN 1.084 nan 8.310 nan 0.000 0.529 172 G N 0.091 108.688 108.800 -0.339 0.000 2.241 172 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 172 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 172 G C -0.090 174.676 174.900 -0.223 0.000 0.998 172 G CA 0.315 45.236 45.100 -0.298 0.000 0.621 172 G HN 0.695 nan 8.290 nan 0.000 0.519 173 E N 0.216 120.318 120.200 -0.164 0.000 2.367 173 E HA 0.619 4.969 4.350 -0.000 0.000 0.273 173 E C 0.184 176.731 176.600 -0.088 0.000 0.903 173 E CA -0.641 55.700 56.400 -0.098 0.000 0.764 173 E CB 0.925 30.614 29.700 -0.019 0.000 1.252 173 E HN 0.362 nan 8.360 nan 0.000 0.446 174 Q N 1.554 121.323 119.800 -0.051 0.000 2.354 174 Q HA 0.058 4.398 4.340 -0.000 0.000 0.310 174 Q C -0.391 175.618 176.000 0.016 0.000 1.104 174 Q CA 0.894 56.692 55.803 -0.008 0.000 0.968 174 Q CB 0.514 29.270 28.738 0.031 0.000 1.251 174 Q HN 0.487 nan 8.270 nan 0.000 0.411 175 M N 2.901 122.533 119.600 0.054 0.000 2.326 175 M HA 0.356 4.836 4.480 -0.000 0.000 0.306 175 M C -1.784 174.604 176.300 0.148 0.000 1.054 175 M CA -1.092 54.247 55.300 0.065 0.000 0.922 175 M CB 1.230 33.853 32.600 0.038 0.000 1.632 175 M HN 0.581 nan 8.290 nan 0.000 0.436 176 L N 6.761 128.094 121.223 0.185 0.000 2.290 176 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 176 L C -1.599 175.474 176.870 0.339 0.000 1.078 176 L CA 0.244 55.253 54.840 0.282 0.000 0.815 176 L CB 0.538 42.740 42.059 0.238 0.000 1.162 176 L HN 0.675 nan 8.230 nan 0.000 0.435 177 I N 6.443 127.248 120.570 0.391 0.000 2.499 177 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 177 I C -0.651 175.786 176.117 0.534 0.000 1.048 177 I CA -0.503 61.050 61.300 0.422 0.000 1.062 177 I CB 1.860 40.092 38.000 0.386 0.000 1.238 177 I HN 0.516 nan 8.210 nan 0.000 0.426 178 I N 5.067 125.913 120.570 0.461 0.000 2.493 178 I HA 0.486 4.656 4.170 -0.000 0.000 0.298 178 I C -1.045 175.335 176.117 0.438 0.000 0.998 178 I CA -0.551 60.958 61.300 0.347 0.000 1.137 178 I CB 1.727 39.831 38.000 0.173 0.000 1.310 178 I HN 0.661 nan 8.210 nan 0.000 0.445 179 W N 3.930 125.345 121.300 0.192 0.000 3.029 179 W HA 0.875 5.534 4.660 -0.000 0.000 0.339 179 W C -0.831 175.704 176.519 0.027 0.000 1.198 179 W CA -1.002 56.407 57.345 0.107 0.000 1.148 179 W CB 0.846 30.399 29.460 0.156 0.000 1.451 179 W HN 0.542 nan 8.180 nan 0.000 0.564 180 G N 0.377 109.224 108.800 0.077 0.000 2.511 180 G HA2 0.691 4.651 3.960 -0.000 0.000 0.318 180 G HA3 0.691 4.651 3.960 -0.000 0.000 0.318 180 G C -2.200 172.535 174.900 -0.275 0.000 1.210 180 G CA -1.146 43.695 45.100 -0.431 0.000 0.969 180 G HN 0.679 nan 8.290 nan 0.000 0.484 181 V N 0.862 120.502 119.914 -0.456 0.000 2.569 181 V HA 0.284 4.403 4.120 -0.000 0.000 0.301 181 V C -0.857 174.856 176.094 -0.636 0.000 1.044 181 V CA -0.790 61.257 62.300 -0.420 0.000 0.874 181 V CB 1.480 33.115 31.823 -0.314 0.000 1.002 181 V HN 0.974 nan 8.190 nan 0.000 0.424 182 H N 4.643 123.341 119.070 -0.621 0.000 2.580 182 H HA 0.478 5.034 4.556 -0.000 0.000 0.322 182 H C -0.523 174.526 175.328 -0.464 0.000 1.082 182 H CA -0.158 55.593 56.048 -0.495 0.000 1.383 182 H CB 0.684 30.275 29.762 -0.286 0.000 1.450 182 H HN 0.672 nan 8.280 nan 0.000 0.505 183 H N 6.638 125.341 119.070 -0.612 0.000 2.718 183 H HA 0.234 4.790 4.556 -0.000 0.000 0.295 183 H C -2.473 172.583 175.328 -0.452 0.000 1.051 183 H CA -2.132 53.688 56.048 -0.381 0.000 1.260 183 H CB 1.028 30.673 29.762 -0.195 0.000 1.403 183 H HN 0.645 nan 8.280 nan 0.000 0.488 184 P HA 0.143 nan 4.420 nan 0.000 0.276 184 P C 0.537 177.897 177.300 0.099 0.000 1.261 184 P CA -0.445 62.712 63.100 0.095 0.000 0.800 184 P CB 1.386 33.269 31.700 0.305 0.000 1.066 185 N N -0.332 118.446 118.700 0.129 0.000 2.188 185 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 185 N C -0.054 175.499 175.510 0.071 0.000 1.018 185 N CA 1.270 54.373 53.050 0.089 0.000 0.858 185 N CB -0.216 38.326 38.487 0.091 0.000 0.989 185 N HN 0.615 nan 8.380 nan 0.000 0.426 186 D N -2.123 118.325 120.400 0.080 0.000 2.626 186 D HA 0.218 4.858 4.640 -0.000 0.000 0.278 186 D C 0.103 176.444 176.300 0.069 0.000 1.211 186 D CA -0.670 53.368 54.000 0.062 0.000 0.903 186 D CB 0.636 41.466 40.800 0.050 0.000 1.408 186 D HN -0.304 nan 8.370 nan 0.000 0.454 187 E N -0.365 119.867 120.200 0.053 0.000 2.153 187 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 187 E C 1.864 178.495 176.600 0.053 0.000 0.988 187 E CA 2.062 58.494 56.400 0.053 0.000 0.811 187 E CB -0.407 29.317 29.700 0.039 0.000 0.746 187 E HN 0.720 nan 8.360 nan 0.000 0.466 188 T N -0.949 113.631 114.554 0.043 0.000 2.851 188 T HA -0.112 4.238 4.350 -0.000 0.000 0.262 188 T C 1.872 176.590 174.700 0.029 0.000 1.043 188 T CA 1.329 63.447 62.100 0.031 0.000 1.140 188 T CB -0.007 68.874 68.868 0.021 0.000 0.872 188 T HN 0.149 nan 8.240 nan 0.000 0.446 189 E N 0.290 120.519 120.200 0.049 0.000 2.130 189 E HA -0.293 4.056 4.350 -0.000 0.000 0.196 189 E C 2.337 178.970 176.600 0.055 0.000 0.998 189 E CA 1.504 57.937 56.400 0.055 0.000 0.806 189 E CB -0.201 29.569 29.700 0.116 0.000 0.738 189 E HN 0.617 nan 8.360 nan 0.000 0.459 190 Q N 0.909 120.774 119.800 0.107 0.000 2.020 190 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 190 Q C 2.050 178.103 176.000 0.089 0.000 0.982 190 Q CA 1.974 57.877 55.803 0.166 0.000 0.838 190 Q CB -0.067 28.762 28.738 0.151 0.000 0.899 190 Q HN 0.210 nan 8.270 nan 0.000 0.423 191 R N -0.912 119.613 120.500 0.042 0.000 2.062 191 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 191 R C 2.391 178.669 176.300 -0.036 0.000 1.128 191 R CA 1.659 57.768 56.100 0.016 0.000 0.960 191 R CB -0.633 29.677 30.300 0.018 0.000 0.855 191 R HN 0.310 nan 8.270 nan 0.000 0.432 192 T N 1.722 116.242 114.554 -0.057 0.000 2.721 192 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 192 T C 1.823 176.410 174.700 -0.189 0.000 1.038 192 T CA 1.299 63.339 62.100 -0.098 0.000 1.145 192 T CB -0.084 68.731 68.868 -0.089 0.000 0.858 192 T HN 0.157 nan 8.240 nan 0.000 0.459 193 L N -1.683 119.349 121.223 -0.318 0.000 2.269 193 L HA 0.166 4.506 4.340 -0.000 0.000 0.200 193 L C 1.260 177.759 176.870 -0.617 0.000 1.069 193 L CA 0.810 55.255 54.840 -0.659 0.000 0.804 193 L CB 0.117 41.480 42.059 -1.160 0.000 0.987 193 L HN 0.263 nan 8.230 nan 0.000 0.468 194 Y N -1.459 118.831 120.300 -0.017 0.000 2.641 194 Y HA 0.264 4.814 4.550 -0.000 0.000 0.248 194 Y C 1.249 177.118 175.900 -0.051 0.000 1.170 194 Y CA -0.380 57.665 58.100 -0.091 0.000 1.201 194 Y CB 0.273 38.510 38.460 -0.373 0.000 1.232 194 Y HN 0.074 nan 8.280 nan 0.000 0.537 195 Q N 1.356 121.199 119.800 0.073 0.000 1.914 195 Q HA -0.313 4.027 4.340 -0.000 0.000 0.217 195 Q C -0.465 175.569 176.000 0.055 0.000 2.819 195 Q CA 2.245 58.087 55.803 0.064 0.000 0.438 195 Q CB -1.463 27.335 28.738 0.100 0.000 0.787 195 Q HN 0.643 nan 8.270 nan 0.000 0.466 196 N N 1.272 120.003 118.700 0.053 0.000 2.488 196 N HA 0.428 5.168 4.740 -0.000 0.000 0.274 196 N C -0.258 175.267 175.510 0.025 0.000 1.111 196 N CA 0.245 53.317 53.050 0.036 0.000 0.974 196 N CB 1.051 39.560 38.487 0.037 0.000 1.089 196 N HN 0.303 nan 8.380 nan 0.000 0.465 197 V N 0.558 120.493 119.914 0.035 0.000 3.264 197 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 197 V C 1.548 177.660 176.094 0.031 0.000 1.086 197 V CA 0.260 62.581 62.300 0.036 0.000 1.090 197 V CB 0.522 32.369 31.823 0.040 0.000 1.112 197 V HN 1.031 nan 8.190 nan 0.000 0.472 198 G N 1.485 110.304 108.800 0.033 0.000 2.198 198 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.260 198 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.260 198 G C 0.305 175.242 174.900 0.060 0.000 1.025 198 G CA 0.227 45.356 45.100 0.048 0.000 0.769 198 G HN 1.457 nan 8.290 nan 0.000 0.507 199 A N -0.479 122.336 122.820 -0.008 0.000 2.346 199 A HA 0.802 5.122 4.320 -0.000 0.000 0.252 199 A C 0.026 177.599 177.584 -0.017 0.000 1.089 199 A CA 0.570 52.545 52.037 -0.103 0.000 0.797 199 A CB 0.457 19.294 19.000 -0.271 0.000 1.047 199 A HN 1.891 nan 8.150 nan 0.000 0.494 200 Y N -2.627 117.613 120.300 -0.101 0.000 2.588 200 Y HA 0.679 5.229 4.550 -0.001 0.000 0.343 200 Y C -1.169 174.682 175.900 -0.082 0.000 1.065 200 Y CA -1.440 56.617 58.100 -0.071 0.000 1.038 200 Y CB 1.127 39.567 38.460 -0.033 0.000 1.297 200 Y HN 0.388 nan 8.280 nan 0.000 0.467 201 V N 2.828 122.829 119.914 0.145 0.000 2.444 201 V HA 0.615 4.735 4.120 -0.000 0.000 0.294 201 V C -0.812 175.408 176.094 0.209 0.000 1.022 201 V CA -0.420 61.940 62.300 0.100 0.000 0.850 201 V CB 1.561 33.401 31.823 0.027 0.000 0.992 201 V HN 0.911 nan 8.190 nan 0.000 0.426 202 S N 4.360 120.186 115.700 0.210 0.000 2.659 202 S HA 0.788 5.258 4.470 -0.000 0.000 0.312 202 S C -0.906 173.656 174.600 -0.062 0.000 1.114 202 S CA -0.639 57.617 58.200 0.094 0.000 1.063 202 S CB 1.525 64.789 63.200 0.107 0.000 0.996 202 S HN 0.372 nan 8.310 nan 0.000 0.478 203 V N 2.407 122.181 119.914 -0.233 0.000 2.713 203 V HA 0.939 5.059 4.120 -0.000 0.000 0.307 203 V C 0.777 176.661 176.094 -0.349 0.000 1.052 203 V CA -0.250 61.729 62.300 -0.534 0.000 0.967 203 V CB 1.687 32.860 31.823 -1.082 0.000 1.019 203 V HN 1.189 nan 8.190 nan 0.000 0.459 204 G N 1.118 109.692 108.800 -0.377 0.000 2.753 204 G HA2 0.675 4.634 3.960 -0.000 0.000 0.295 204 G HA3 0.675 4.634 3.960 -0.000 0.000 0.295 204 G C -0.685 174.102 174.900 -0.188 0.000 1.437 204 G CA 0.193 45.165 45.100 -0.213 0.000 1.094 204 G HN 0.959 nan 8.290 nan 0.000 0.540 205 T N -1.996 112.490 114.554 -0.114 0.000 2.626 205 T HA 0.565 4.915 4.350 -0.000 0.000 0.279 205 T C 1.372 176.053 174.700 -0.031 0.000 0.983 205 T CA 0.271 62.332 62.100 -0.065 0.000 1.059 205 T CB 1.137 69.981 68.868 -0.040 0.000 1.396 205 T HN 0.304 nan 8.240 nan 0.000 0.519 206 S N 0.472 116.168 115.700 -0.007 0.000 2.453 206 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 206 S C 1.853 176.455 174.600 0.004 0.000 1.005 206 S CA 1.411 59.613 58.200 0.003 0.000 0.949 206 S CB -0.593 62.619 63.200 0.020 0.000 0.774 206 S HN 0.982 nan 8.310 nan 0.000 0.510 207 T N -1.692 112.864 114.554 0.004 0.000 2.964 207 T HA 0.356 4.706 4.350 -0.000 0.000 0.250 207 T C 0.194 174.895 174.700 0.001 0.000 0.982 207 T CA -0.363 61.741 62.100 0.007 0.000 0.959 207 T CB -0.233 68.646 68.868 0.018 0.000 1.141 207 T HN 0.151 nan 8.240 nan 0.000 0.494 208 L N 2.726 123.945 121.223 -0.006 0.000 2.334 208 L HA 0.759 5.099 4.340 -0.000 0.000 0.277 208 L C -0.979 175.875 176.870 -0.028 0.000 1.075 208 L CA -0.417 54.419 54.840 -0.007 0.000 0.804 208 L CB 1.296 43.356 42.059 0.001 0.000 1.174 208 L HN 0.370 nan 8.230 nan 0.000 0.438 209 N N 3.464 122.156 118.700 -0.014 0.000 2.542 209 N HA 0.478 5.217 4.740 -0.000 0.000 0.288 209 N C -1.789 173.721 175.510 -0.000 0.000 1.115 209 N CA -0.625 52.410 53.050 -0.025 0.000 0.924 209 N CB 0.931 39.404 38.487 -0.023 0.000 1.526 209 N HN 0.644 nan 8.380 nan 0.000 0.515 210 K N 2.507 122.906 120.400 -0.002 0.000 2.561 210 K HA 0.433 4.753 4.320 -0.000 0.000 0.254 210 K C -1.745 174.877 176.600 0.037 0.000 0.942 210 K CA -0.689 55.623 56.287 0.043 0.000 0.818 210 K CB 1.441 34.017 32.500 0.127 0.000 1.306 210 K HN 0.550 nan 8.250 nan 0.000 0.435 211 R N 2.219 122.743 120.500 0.041 0.000 2.480 211 R HA 0.433 4.773 4.340 -0.000 0.000 0.306 211 R C -1.363 174.985 176.300 0.081 0.000 0.958 211 R CA -0.379 55.750 56.100 0.049 0.000 0.861 211 R CB 1.927 32.214 30.300 -0.022 0.000 1.171 211 R HN 0.559 nan 8.270 nan 0.000 0.445 212 S N 4.320 120.093 115.700 0.122 0.000 2.501 212 S HA 0.548 5.018 4.470 -0.000 0.000 0.301 212 S C -0.853 173.810 174.600 0.105 0.000 1.096 212 S CA -0.666 57.602 58.200 0.113 0.000 1.063 212 S CB 1.148 64.425 63.200 0.128 0.000 1.042 212 S HN 0.432 nan 8.310 nan 0.000 0.494 213 L N 3.324 124.602 121.223 0.092 0.000 2.346 213 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 213 L C -2.485 174.444 176.870 0.098 0.000 1.006 213 L CA -2.444 52.444 54.840 0.079 0.000 0.817 213 L CB 1.310 43.410 42.059 0.069 0.000 1.272 213 L HN 0.350 nan 8.230 nan 0.000 0.421 214 P HA 0.056 nan 4.420 nan 0.000 0.262 214 P C -1.013 176.408 177.300 0.202 0.000 1.199 214 P CA 0.064 63.261 63.100 0.162 0.000 0.763 214 P CB 0.360 32.081 31.700 0.035 0.000 0.790 215 E N 3.232 123.584 120.200 0.254 0.000 2.115 215 E HA 0.331 4.681 4.350 -0.000 0.000 0.282 215 E C -0.108 176.464 176.600 -0.045 0.000 0.987 215 E CA -0.388 55.992 56.400 -0.032 0.000 0.797 215 E CB 0.751 30.314 29.700 -0.229 0.000 1.086 215 E HN 0.400 nan 8.360 nan 0.000 0.397 216 I N 2.377 122.950 120.570 0.004 0.000 2.460 216 I HA 0.670 4.840 4.170 -0.000 0.000 0.298 216 I C -0.115 176.000 176.117 -0.004 0.000 0.989 216 I CA -0.593 60.718 61.300 0.019 0.000 1.173 216 I CB 1.668 39.697 38.000 0.049 0.000 1.338 216 I HN 0.521 nan 8.210 nan 0.000 0.456 217 A N 2.939 125.759 122.820 0.000 0.000 2.605 217 A HA 0.562 4.882 4.320 -0.000 0.000 0.294 217 A C -0.711 176.879 177.584 0.010 0.000 1.062 217 A CA -0.611 51.425 52.037 -0.002 0.000 0.682 217 A CB 1.214 20.201 19.000 -0.022 0.000 1.278 217 A HN 0.565 nan 8.150 nan 0.000 0.410 218 T N 2.800 117.361 114.554 0.011 0.000 2.738 218 T HA 0.441 4.791 4.350 -0.000 0.000 0.293 218 T C 0.218 174.925 174.700 0.012 0.000 0.913 218 T CA 0.198 62.307 62.100 0.016 0.000 1.103 218 T CB -0.382 68.495 68.868 0.015 0.000 0.880 218 T HN 0.589 nan 8.240 nan 0.000 0.526 219 R N 2.982 123.492 120.500 0.016 0.000 2.854 219 R HA 0.614 4.954 4.340 -0.000 0.000 0.271 219 R C -2.597 173.711 176.300 0.013 0.000 0.996 219 R CA -2.144 53.963 56.100 0.012 0.000 0.961 219 R CB 0.228 30.535 30.300 0.012 0.000 1.182 219 R HN 0.334 nan 8.270 nan 0.000 0.479 220 P HA 0.055 nan 4.420 nan 0.000 0.275 220 P C -0.924 176.378 177.300 0.003 0.000 1.270 220 P CA -0.455 62.649 63.100 0.007 0.000 0.791 220 P CB 0.477 32.180 31.700 0.005 0.000 1.089 221 E N -0.389 119.812 120.200 0.000 0.000 2.174 221 E HA 0.357 4.707 4.350 -0.000 0.000 0.282 221 E C -1.047 175.543 176.600 -0.016 0.000 0.992 221 E CA -0.587 55.808 56.400 -0.008 0.000 0.803 221 E CB 1.002 30.699 29.700 -0.004 0.000 1.090 221 E HN 0.041 nan 8.360 nan 0.000 0.396 222 V N 4.430 124.323 119.914 -0.034 0.000 2.378 222 V HA 0.114 4.234 4.120 -0.000 0.000 0.288 222 V C -0.271 175.784 176.094 -0.063 0.000 1.016 222 V CA -0.885 61.393 62.300 -0.037 0.000 0.840 222 V CB 1.046 32.851 31.823 -0.030 0.000 0.994 222 V HN 0.783 nan 8.190 nan 0.000 0.431 223 N N 3.814 122.488 118.700 -0.042 0.000 2.735 223 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 223 N C 1.160 176.639 175.510 -0.052 0.000 1.083 223 N CA 1.555 54.577 53.050 -0.046 0.000 0.703 223 N CB -1.202 37.248 38.487 -0.063 0.000 1.005 223 N HN 1.488 nan 8.380 nan 0.000 0.550 224 G N -1.995 106.784 108.800 -0.035 0.000 2.187 224 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.261 224 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.261 224 G C -0.258 174.624 174.900 -0.030 0.000 1.000 224 G CA 0.735 45.823 45.100 -0.020 0.000 0.718 224 G HN 0.457 nan 8.290 nan 0.000 0.519 225 Q N -0.928 118.825 119.800 -0.078 0.000 2.309 225 Q HA 0.629 4.968 4.340 -0.000 0.000 0.264 225 Q C 1.075 177.040 176.000 -0.057 0.000 1.008 225 Q CA 0.025 55.764 55.803 -0.106 0.000 0.853 225 Q CB 1.545 30.063 28.738 -0.367 0.000 1.314 225 Q HN 0.338 nan 8.270 nan 0.000 0.448 226 G N 1.031 109.841 108.800 0.017 0.000 2.833 226 G HA2 0.154 4.113 3.960 -0.000 0.000 0.210 226 G HA3 0.154 4.113 3.960 -0.000 0.000 0.210 226 G C 0.622 175.568 174.900 0.078 0.000 1.139 226 G CA 0.371 45.495 45.100 0.041 0.000 0.771 226 G HN 0.594 nan 8.290 nan 0.000 0.535 227 G N -0.090 108.805 108.800 0.159 0.000 2.651 227 G HA2 0.507 4.467 3.960 -0.000 0.000 0.260 227 G HA3 0.507 4.467 3.960 -0.000 0.000 0.260 227 G C -0.467 174.582 174.900 0.249 0.000 1.216 227 G CA -0.442 44.814 45.100 0.260 0.000 0.913 227 G HN 0.162 nan 8.290 nan 0.000 0.535 228 R N -0.448 120.190 120.500 0.229 0.000 2.626 228 R HA 0.307 4.647 4.340 -0.000 0.000 0.274 228 R C -0.896 175.498 176.300 0.158 0.000 1.031 228 R CA -0.645 55.610 56.100 0.259 0.000 0.898 228 R CB 1.997 32.389 30.300 0.152 0.000 1.222 228 R HN 0.512 nan 8.270 nan 0.000 0.455 229 M N 1.905 121.602 119.600 0.161 0.000 2.114 229 M HA 0.297 4.777 4.480 -0.000 0.000 0.332 229 M C 0.015 176.092 176.300 -0.371 0.000 1.014 229 M CA -0.429 54.718 55.300 -0.254 0.000 0.956 229 M CB 2.006 34.374 32.600 -0.387 0.000 1.551 229 M HN 0.426 nan 8.290 nan 0.000 0.427 230 E N 4.347 124.308 120.200 -0.399 0.000 2.046 230 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 230 E C -1.561 174.720 176.600 -0.531 0.000 0.989 230 E CA -0.369 55.873 56.400 -0.265 0.000 0.798 230 E CB 0.710 30.420 29.700 0.017 0.000 1.086 230 E HN 0.427 nan 8.360 nan 0.000 0.399 231 F N 2.198 121.907 119.950 -0.401 0.000 2.379 231 F HA 0.367 4.893 4.527 -0.000 0.000 0.332 231 F C 0.624 175.948 175.800 -0.793 0.000 1.096 231 F CA -0.308 57.273 58.000 -0.698 0.000 1.105 231 F CB 1.844 40.231 39.000 -1.022 0.000 1.189 231 F HN 0.294 nan 8.300 nan 0.000 0.515 232 S N 1.579 116.828 115.700 -0.752 0.000 2.661 232 S HA 0.611 5.081 4.470 -0.000 0.000 0.285 232 S C -1.604 172.529 174.600 -0.777 0.000 1.138 232 S CA -0.791 56.946 58.200 -0.773 0.000 0.855 232 S CB 2.324 64.928 63.200 -0.993 0.000 1.136 232 S HN 0.709 nan 8.310 nan 0.000 0.484 233 W N -0.170 120.763 121.300 -0.611 0.000 3.075 233 W HA 0.782 5.441 4.660 -0.001 0.000 0.334 233 W C -1.382 175.148 176.519 0.020 0.000 1.243 233 W CA -0.660 56.547 57.345 -0.229 0.000 1.170 233 W CB 0.838 30.345 29.460 0.077 0.000 1.452 233 W HN 0.689 nan 8.180 nan 0.000 0.572 234 T N 1.126 115.936 114.554 0.428 0.000 2.821 234 T HA 0.518 4.867 4.350 -0.000 0.000 0.306 234 T C -1.646 173.311 174.700 0.429 0.000 1.313 234 T CA -0.577 61.689 62.100 0.276 0.000 1.012 234 T CB 1.613 70.666 68.868 0.309 0.000 1.298 234 T HN 0.346 nan 8.240 nan 0.000 0.502 235 I N 3.638 124.394 120.570 0.311 0.000 2.331 235 I HA 0.393 4.562 4.170 -0.000 0.000 0.292 235 I C -0.377 175.848 176.117 0.181 0.000 0.998 235 I CA -0.750 60.713 61.300 0.272 0.000 1.267 235 I CB 1.256 39.406 38.000 0.249 0.000 1.386 235 I HN 0.490 nan 8.210 nan 0.000 0.476 236 L N 7.088 128.410 121.223 0.163 0.000 2.268 236 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 236 L C 0.154 177.074 176.870 0.083 0.000 1.064 236 L CA 0.014 54.928 54.840 0.123 0.000 0.824 236 L CB 0.178 42.326 42.059 0.148 0.000 1.202 236 L HN 0.430 nan 8.230 nan 0.000 0.433 237 D N 3.563 124.001 120.400 0.063 0.000 2.362 237 D HA 0.106 4.746 4.640 -0.000 0.000 0.238 237 D C 0.272 176.558 176.300 -0.023 0.000 1.212 237 D CA 0.013 54.030 54.000 0.029 0.000 0.902 237 D CB 0.813 41.640 40.800 0.044 0.000 1.180 237 D HN 0.470 nan 8.370 nan 0.000 0.445 238 I N 1.937 122.439 120.570 -0.113 0.000 2.618 238 I HA -0.096 4.074 4.170 -0.000 0.000 0.284 238 I C 0.511 176.493 176.117 -0.225 0.000 1.146 238 I CA 0.086 61.163 61.300 -0.371 0.000 1.425 238 I CB 0.013 37.651 38.000 -0.602 0.000 1.383 238 I HN 0.746 nan 8.210 nan 0.000 0.562 239 W N 2.344 123.657 121.300 0.020 0.000 2.589 239 W HA -0.250 4.409 4.660 -0.001 0.000 0.272 239 W C 0.305 176.819 176.519 -0.009 0.000 1.060 239 W CA 0.121 57.462 57.345 -0.007 0.000 0.533 239 W CB -1.393 28.064 29.460 -0.006 0.000 2.084 239 W HN 0.518 nan 8.180 nan 0.000 1.371 240 D N 0.558 121.042 120.400 0.139 0.000 2.277 240 D HA 0.519 5.159 4.640 -0.000 0.000 0.250 240 D C 0.335 176.675 176.300 0.067 0.000 1.032 240 D CA 0.495 54.551 54.000 0.094 0.000 0.947 240 D CB 1.284 42.127 40.800 0.071 0.000 1.159 240 D HN -0.072 nan 8.370 nan 0.000 0.460 241 T N 0.373 114.951 114.554 0.040 0.000 2.885 241 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 241 T C -0.387 174.313 174.700 0.001 0.000 1.019 241 T CA -0.902 61.212 62.100 0.023 0.000 1.010 241 T CB 0.707 69.572 68.868 -0.006 0.000 1.022 241 T HN 0.361 nan 8.240 nan 0.000 0.466 242 I N 2.744 123.318 120.570 0.007 0.000 2.404 242 I HA 0.507 4.677 4.170 -0.000 0.000 0.293 242 I C -1.093 174.908 176.117 -0.193 0.000 0.992 242 I CA -0.996 60.222 61.300 -0.136 0.000 1.149 242 I CB 1.211 39.107 38.000 -0.173 0.000 1.315 242 I HN 0.827 nan 8.210 nan 0.000 0.446 243 N N 7.017 125.544 118.700 -0.288 0.000 2.443 243 N HA 0.413 5.153 4.740 -0.000 0.000 0.269 243 N C -1.512 173.807 175.510 -0.318 0.000 0.985 243 N CA -0.500 52.434 53.050 -0.193 0.000 0.921 243 N CB 1.226 39.660 38.487 -0.088 0.000 1.195 243 N HN 0.304 nan 8.380 nan 0.000 0.492 244 F N 1.210 121.149 119.950 -0.019 0.000 2.385 244 F HA 0.363 4.890 4.527 -0.001 0.000 0.336 244 F C 0.701 176.525 175.800 0.039 0.000 1.100 244 F CA -0.463 57.513 58.000 -0.040 0.000 1.116 244 F CB 1.217 40.216 39.000 -0.002 0.000 1.166 244 F HN 0.375 nan 8.300 nan 0.000 0.511 245 E N 1.445 121.778 120.200 0.222 0.000 2.287 245 E HA 0.458 4.808 4.350 -0.000 0.000 0.274 245 E C -1.726 174.944 176.600 0.117 0.000 0.896 245 E CA -0.426 56.094 56.400 0.201 0.000 0.788 245 E CB 1.603 31.443 29.700 0.234 0.000 1.244 245 E HN 0.514 nan 8.360 nan 0.000 0.408 246 S N 2.339 118.005 115.700 -0.058 0.000 2.575 246 S HA 0.298 4.768 4.470 -0.000 0.000 0.278 246 S C -0.198 174.182 174.600 -0.367 0.000 1.139 246 S CA -0.318 57.677 58.200 -0.342 0.000 0.954 246 S CB 1.414 64.476 63.200 -0.231 0.000 1.054 246 S HN 0.544 nan 8.310 nan 0.000 0.483 247 T N 1.013 115.102 114.554 -0.775 0.000 3.284 247 T HA 0.604 4.953 4.350 -0.000 0.000 0.249 247 T C 0.797 175.125 174.700 -0.619 0.000 0.944 247 T CA 0.123 61.968 62.100 -0.426 0.000 0.919 247 T CB -0.732 67.913 68.868 -0.371 0.000 1.089 247 T HN 1.640 nan 8.240 nan 0.000 0.576 248 G N 1.329 109.581 108.800 -0.913 0.000 2.525 248 G HA2 0.128 4.088 3.960 -0.000 0.000 0.685 248 G HA3 0.128 4.088 3.960 -0.000 0.000 0.685 248 G C -0.087 174.233 174.900 -0.965 0.000 1.285 248 G CA -0.439 43.814 45.100 -1.411 0.000 0.849 248 G HN 0.272 nan 8.290 nan 0.000 0.653 249 N N -2.585 115.293 118.700 -1.370 0.000 2.994 249 N HA -0.175 4.565 4.740 -0.000 0.000 0.221 249 N C 0.505 175.680 175.510 -0.559 0.000 0.900 249 N CA 1.259 53.619 53.050 -1.150 0.000 1.008 249 N CB -0.852 37.198 38.487 -0.728 0.000 1.053 249 N HN 1.460 nan 8.380 nan 0.000 0.580 250 L N 2.225 123.205 121.223 -0.405 0.000 2.371 250 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 250 L C 0.207 176.945 176.870 -0.220 0.000 1.124 250 L CA -0.047 54.638 54.840 -0.259 0.000 0.816 250 L CB 0.510 42.424 42.059 -0.241 0.000 1.129 250 L HN 0.017 nan 8.230 nan 0.000 0.448 251 I N 6.016 126.470 120.570 -0.194 0.000 2.523 251 I HA 0.356 4.526 4.170 -0.000 0.000 0.281 251 I C 0.657 176.733 176.117 -0.068 0.000 1.126 251 I CA -0.383 60.840 61.300 -0.129 0.000 1.187 251 I CB -0.189 37.733 38.000 -0.130 0.000 1.478 251 I HN 0.798 nan 8.210 nan 0.000 0.522 252 A N 7.885 130.588 122.820 -0.195 0.000 2.448 252 A HA 0.524 4.843 4.320 -0.000 0.000 0.239 252 A C -2.274 175.272 177.584 -0.063 0.000 1.080 252 A CA -0.509 51.353 52.037 -0.292 0.000 0.779 252 A CB -0.419 18.353 19.000 -0.380 0.000 1.026 252 A HN 0.352 nan 8.150 nan 0.000 0.499 253 P HA 0.279 nan 4.420 nan 0.000 0.279 253 P C 0.137 177.491 177.300 0.089 0.000 1.252 253 P CA -0.250 62.901 63.100 0.084 0.000 0.811 253 P CB 1.093 32.875 31.700 0.136 0.000 1.035 254 E N 0.313 120.576 120.200 0.103 0.000 2.330 254 E HA 0.045 4.395 4.350 -0.000 0.000 0.200 254 E C -0.397 176.006 176.600 -0.327 0.000 0.922 254 E CA 0.237 56.600 56.400 -0.062 0.000 0.935 254 E CB 0.217 29.895 29.700 -0.038 0.000 0.917 254 E HN 0.434 nan 8.360 nan 0.000 0.491 255 Y N -0.713 119.531 120.300 -0.093 0.000 2.487 255 Y HA 0.597 5.147 4.550 -0.001 0.000 0.337 255 Y C 0.612 176.322 175.900 -0.317 0.000 1.076 255 Y CA -0.719 57.228 58.100 -0.254 0.000 1.115 255 Y CB 2.041 40.277 38.460 -0.373 0.000 1.235 255 Y HN -0.069 nan 8.280 nan 0.000 0.468 256 G N 0.584 109.216 108.800 -0.280 0.000 2.597 256 G HA2 0.660 4.619 3.960 -0.000 0.000 0.317 256 G HA3 0.660 4.619 3.960 -0.000 0.000 0.317 256 G C -1.989 172.589 174.900 -0.537 0.000 1.230 256 G CA -0.673 44.261 45.100 -0.276 0.000 0.996 256 G HN 0.387 nan 8.290 nan 0.000 0.490 257 F N 0.453 120.291 119.950 -0.188 0.000 2.496 257 F HA 0.396 4.923 4.527 -0.000 0.000 0.341 257 F C 0.631 176.170 175.800 -0.435 0.000 1.134 257 F CA -0.762 56.982 58.000 -0.427 0.000 0.968 257 F CB 2.178 40.877 39.000 -0.500 0.000 1.205 257 F HN 0.093 nan 8.300 nan 0.000 0.436 258 K N 3.607 123.813 120.400 -0.323 0.000 2.401 258 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 258 K C 0.115 176.500 176.600 -0.360 0.000 1.018 258 K CA 0.129 56.261 56.287 -0.258 0.000 0.981 258 K CB 1.284 33.655 32.500 -0.215 0.000 0.933 258 K HN 0.662 nan 8.250 nan 0.000 0.477 259 I N 0.075 120.561 120.570 -0.140 0.000 5.119 259 I HA 0.158 4.328 4.170 -0.000 0.000 0.164 259 I C -0.495 175.617 176.117 -0.008 0.000 1.062 259 I CA -0.330 60.966 61.300 -0.007 0.000 1.870 259 I CB 1.230 39.284 38.000 0.090 0.000 1.333 259 I HN 0.628 nan 8.210 nan 0.000 0.466 260 S N 1.304 117.021 115.700 0.028 0.000 3.586 260 S HA -0.012 4.458 4.470 -0.000 0.000 0.677 260 S C -0.714 173.882 174.600 -0.008 0.000 0.442 260 S CA -0.476 57.740 58.200 0.026 0.000 1.246 260 S CB -0.663 62.588 63.200 0.084 0.000 0.664 260 S HN 0.444 nan 8.310 nan 0.000 0.996 261 K N 1.749 122.142 120.400 -0.012 0.000 2.362 261 K HA 0.589 4.908 4.320 -0.000 0.000 0.245 261 K C 1.313 177.884 176.600 -0.048 0.000 1.040 261 K CA -0.414 55.847 56.287 -0.043 0.000 0.961 261 K CB 0.484 32.966 32.500 -0.029 0.000 1.252 261 K HN 0.710 nan 8.250 nan 0.000 0.503 262 R N -1.631 118.827 120.500 -0.068 0.000 2.320 262 R HA 0.153 4.492 4.340 -0.000 0.000 0.218 262 R C 0.108 176.354 176.300 -0.091 0.000 0.694 262 R CA 0.079 56.138 56.100 -0.067 0.000 0.936 262 R CB 0.135 30.392 30.300 -0.072 0.000 1.574 262 R HN 0.682 nan 8.270 nan 0.000 0.463 263 G N -0.003 108.734 108.800 -0.105 0.000 2.664 263 G HA2 0.416 4.376 3.960 -0.000 0.000 0.303 263 G HA3 0.416 4.376 3.960 -0.000 0.000 0.303 263 G C -1.558 173.281 174.900 -0.102 0.000 1.243 263 G CA -0.045 44.978 45.100 -0.128 0.000 0.826 263 G HN 0.076 nan 8.290 nan 0.000 0.498 264 S N -0.390 115.254 115.700 -0.093 0.000 2.381 264 S HA 0.577 5.047 4.470 -0.000 0.000 0.193 264 S C 0.100 174.733 174.600 0.056 0.000 1.287 264 S CA 0.328 58.495 58.200 -0.055 0.000 1.199 264 S CB 0.568 63.765 63.200 -0.004 0.000 1.214 264 S HN 0.955 nan 8.310 nan 0.000 0.444 265 S N 3.207 118.941 115.700 0.056 0.000 2.206 265 S HA 0.937 5.406 4.470 -0.000 0.000 0.233 265 S C 0.760 175.430 174.600 0.116 0.000 1.255 265 S CA 0.375 58.712 58.200 0.229 0.000 1.010 265 S CB 0.473 63.811 63.200 0.230 0.000 0.970 265 S HN 1.223 nan 8.310 nan 0.000 0.437 266 G N -0.686 108.178 108.800 0.108 0.000 2.600 266 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 266 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 266 G C -1.893 173.025 174.900 0.030 0.000 1.408 266 G CA -0.819 44.301 45.100 0.033 0.000 0.782 266 G HN 0.652 nan 8.290 nan 0.000 0.482 267 I N 1.176 121.730 120.570 -0.026 0.000 2.330 267 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 267 I C 0.281 176.375 176.117 -0.039 0.000 1.001 267 I CA -0.387 60.882 61.300 -0.051 0.000 1.193 267 I CB 1.744 39.672 38.000 -0.120 0.000 1.345 267 I HN 0.449 nan 8.210 nan 0.000 0.461 268 M N 7.321 126.923 119.600 0.004 0.000 2.146 268 M HA 0.301 4.781 4.480 -0.000 0.000 0.357 268 M C -0.716 175.555 176.300 -0.049 0.000 1.261 268 M CA -0.145 55.141 55.300 -0.024 0.000 1.106 268 M CB 0.334 32.943 32.600 0.016 0.000 1.612 268 M HN 0.363 nan 8.290 nan 0.000 0.470 269 K N 4.313 124.674 120.400 -0.065 0.000 2.266 269 K HA 0.292 4.611 4.320 -0.000 0.000 0.274 269 K C -0.541 176.016 176.600 -0.072 0.000 1.090 269 K CA -0.198 56.050 56.287 -0.065 0.000 0.925 269 K CB 1.034 33.504 32.500 -0.049 0.000 1.225 269 K HN 0.751 nan 8.250 nan 0.000 0.458 270 T N 0.510 115.020 114.554 -0.072 0.000 2.804 270 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 270 T C -0.329 174.333 174.700 -0.064 0.000 1.099 270 T CA -0.530 61.526 62.100 -0.074 0.000 1.011 270 T CB 1.310 70.130 68.868 -0.081 0.000 1.291 270 T HN 0.446 nan 8.240 nan 0.000 0.523 271 E N 0.305 120.471 120.200 -0.057 0.000 2.603 271 E HA 0.260 4.609 4.350 -0.000 0.000 0.211 271 E C 0.791 177.362 176.600 -0.049 0.000 0.995 271 E CA -0.248 56.122 56.400 -0.050 0.000 0.990 271 E CB 0.841 30.518 29.700 -0.038 0.000 1.036 271 E HN 0.674 nan 8.360 nan 0.000 0.475 272 G N 1.303 110.071 108.800 -0.053 0.000 2.543 272 G HA2 0.469 4.429 3.960 -0.000 0.000 0.267 272 G HA3 0.469 4.429 3.960 -0.000 0.000 0.267 272 G C -0.307 174.561 174.900 -0.053 0.000 1.406 272 G CA -0.217 44.855 45.100 -0.046 0.000 1.048 272 G HN 0.063 nan 8.290 nan 0.000 0.548 273 T N -1.347 113.179 114.554 -0.046 0.000 3.578 273 T HA 0.412 4.762 4.350 -0.000 0.000 0.329 273 T C -0.097 174.577 174.700 -0.043 0.000 0.913 273 T CA -0.635 61.431 62.100 -0.055 0.000 1.029 273 T CB 0.481 69.318 68.868 -0.052 0.000 1.045 273 T HN 1.037 nan 8.240 nan 0.000 0.460 274 L N 1.476 122.669 121.223 -0.050 0.000 2.554 274 L HA 0.283 4.623 4.340 -0.000 0.000 0.293 274 L C 0.536 177.391 176.870 -0.026 0.000 1.252 274 L CA 0.168 54.989 54.840 -0.031 0.000 0.862 274 L CB 0.390 42.422 42.059 -0.045 0.000 1.113 274 L HN 0.882 nan 8.230 nan 0.000 0.510 275 E N 1.585 121.778 120.200 -0.012 0.000 2.968 275 E HA 0.094 4.443 4.350 -0.000 0.000 0.202 275 E C -0.507 176.090 176.600 -0.004 0.000 0.979 275 E CA -0.453 55.941 56.400 -0.010 0.000 1.192 275 E CB -0.107 29.589 29.700 -0.007 0.000 1.059 275 E HN 0.842 nan 8.360 nan 0.000 0.470 276 N N 0.958 119.657 118.700 -0.001 0.000 2.469 276 N HA -0.157 4.583 4.740 -0.000 0.000 0.283 276 N C -0.578 174.937 175.510 0.009 0.000 1.326 276 N CA 0.833 53.885 53.050 0.003 0.000 0.646 276 N CB -1.520 36.967 38.487 -0.001 0.000 0.894 276 N HN 0.531 nan 8.380 nan 0.000 0.533 277 c N 0.722 119.331 118.600 0.015 0.000 3.805 277 c HA 0.927 5.497 4.570 -0.000 0.000 0.111 277 c C 0.408 174.510 174.090 0.020 0.000 2.736 277 c CA 0.190 56.528 56.329 0.015 0.000 1.638 277 c CB 0.396 42.914 42.510 0.014 0.000 3.111 277 c HN 0.857 nan 8.230 nan 0.000 0.434 278 E N -0.837 119.375 120.200 0.021 0.000 2.421 278 E HA 0.528 4.878 4.350 -0.000 0.000 0.278 278 E C -1.231 175.378 176.600 0.015 0.000 1.141 278 E CA 0.702 57.116 56.400 0.024 0.000 0.880 278 E CB 1.190 30.901 29.700 0.018 0.000 1.381 278 E HN 1.271 nan 8.360 nan 0.000 0.436 279 T N 0.571 115.133 114.554 0.014 0.000 3.157 279 T HA 0.186 4.536 4.350 -0.000 0.000 0.379 279 T C -0.907 173.792 174.700 -0.001 0.000 1.810 279 T CA -0.098 61.999 62.100 -0.004 0.000 1.071 279 T CB 0.640 69.493 68.868 -0.026 0.000 1.760 279 T HN 0.463 nan 8.240 nan 0.000 0.500 280 K N 0.969 121.363 120.400 -0.009 0.000 2.487 280 K HA 0.435 4.755 4.320 -0.000 0.000 0.192 280 K C 0.054 176.633 176.600 -0.034 0.000 1.027 280 K CA 0.385 56.672 56.287 -0.000 0.000 1.054 280 K CB -0.171 32.328 32.500 -0.002 0.000 0.824 280 K HN 0.573 nan 8.250 nan 0.000 0.510 281 c N 0.296 118.852 118.600 -0.072 0.000 2.817 281 c HA 0.444 5.014 4.570 -0.000 0.000 0.385 281 c C -1.824 172.164 174.090 -0.170 0.000 1.050 281 c CA -0.844 55.403 56.329 -0.137 0.000 1.245 281 c CB 0.539 42.964 42.510 -0.141 0.000 1.706 281 c HN 0.405 nan 8.230 nan 0.000 0.488 282 Q N 2.948 122.602 119.800 -0.244 0.000 2.348 282 Q HA 0.845 5.185 4.340 -0.000 0.000 0.271 282 Q C -0.633 175.177 176.000 -0.315 0.000 1.067 282 Q CA 0.064 55.697 55.803 -0.283 0.000 0.839 282 Q CB 2.108 30.600 28.738 -0.410 0.000 1.354 282 Q HN 0.766 nan 8.270 nan 0.000 0.447 283 T N 4.224 118.603 114.554 -0.290 0.000 2.893 283 T HA 0.385 4.735 4.350 -0.000 0.000 0.293 283 T C -2.220 172.262 174.700 -0.363 0.000 1.027 283 T CA -1.584 60.325 62.100 -0.318 0.000 0.988 283 T CB 1.575 70.267 68.868 -0.293 0.000 1.043 283 T HN 0.480 nan 8.240 nan 0.000 0.461 284 P HA 0.014 nan 4.420 nan 0.000 0.222 284 P C 0.938 178.011 177.300 -0.378 0.000 1.142 284 P CA 0.998 63.827 63.100 -0.451 0.000 0.788 284 P CB 0.187 31.471 31.700 -0.694 0.000 0.767 285 L N -3.793 117.166 121.223 -0.439 0.000 2.575 285 L HA 0.415 4.754 4.340 -0.000 0.000 0.228 285 L C 1.126 177.714 176.870 -0.470 0.000 1.075 285 L CA 0.195 54.775 54.840 -0.434 0.000 0.867 285 L CB 0.016 41.751 42.059 -0.540 0.000 1.097 285 L HN 0.022 nan 8.230 nan 0.000 0.485 286 G N -0.315 108.252 108.800 -0.390 0.000 2.321 286 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 286 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 286 G C -1.728 173.098 174.900 -0.122 0.000 1.385 286 G CA -0.215 44.789 45.100 -0.159 0.000 0.856 286 G HN 0.026 nan 8.290 nan 0.000 0.584 287 A N -0.476 122.322 122.820 -0.036 0.000 2.322 287 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 287 A C 0.109 177.677 177.584 -0.028 0.000 1.094 287 A CA -0.374 51.630 52.037 -0.056 0.000 0.807 287 A CB 0.357 19.336 19.000 -0.035 0.000 1.047 287 A HN 0.829 nan 8.150 nan 0.000 0.487 288 I N 1.748 122.275 120.570 -0.071 0.000 2.354 288 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 288 I C -0.349 175.742 176.117 -0.043 0.000 0.989 288 I CA -0.533 60.730 61.300 -0.061 0.000 1.188 288 I CB 1.662 39.576 38.000 -0.143 0.000 1.342 288 I HN 0.603 nan 8.210 nan 0.000 0.457 289 N N 4.548 123.237 118.700 -0.019 0.000 2.626 289 N HA 0.416 5.156 4.740 -0.000 0.000 0.242 289 N C -0.946 174.559 175.510 -0.008 0.000 1.005 289 N CA 0.049 53.091 53.050 -0.014 0.000 0.905 289 N CB 1.150 39.633 38.487 -0.006 0.000 1.128 289 N HN 0.701 nan 8.380 nan 0.000 0.512 290 T N -0.275 114.273 114.554 -0.011 0.000 2.665 290 T HA 0.490 4.840 4.350 -0.000 0.000 0.303 290 T C 0.136 174.831 174.700 -0.009 0.000 1.334 290 T CA -0.170 61.928 62.100 -0.002 0.000 1.011 290 T CB 0.661 69.536 68.868 0.012 0.000 1.573 290 T HN 0.379 nan 8.240 nan 0.000 0.492 291 T N -0.271 114.280 114.554 -0.005 0.000 3.130 291 T HA 0.399 4.749 4.350 -0.000 0.000 0.288 291 T C 0.408 175.093 174.700 -0.025 0.000 0.936 291 T CA -0.270 61.820 62.100 -0.017 0.000 0.897 291 T CB -0.324 68.538 68.868 -0.011 0.000 1.178 291 T HN 0.430 nan 8.240 nan 0.000 0.543 292 L N 1.694 122.913 121.223 -0.006 0.000 2.397 292 L HA 0.383 4.722 4.340 -0.000 0.000 0.271 292 L C -1.681 175.146 176.870 -0.073 0.000 1.148 292 L CA -2.353 52.487 54.840 -0.000 0.000 0.825 292 L CB 0.389 42.483 42.059 0.058 0.000 1.117 292 L HN -0.163 nan 8.230 nan 0.000 0.456 293 P HA -0.064 nan 4.420 nan 0.000 0.229 293 P C -0.680 176.052 177.300 -0.947 0.000 1.150 293 P CA 1.288 64.035 63.100 -0.588 0.000 0.765 293 P CB 0.069 31.332 31.700 -0.729 0.000 0.783 294 F N -1.644 118.281 119.950 -0.041 0.000 2.641 294 F HA 0.390 4.917 4.527 -0.000 0.000 0.308 294 F C 0.548 176.353 175.800 0.008 0.000 1.105 294 F CA -1.046 56.910 58.000 -0.072 0.000 0.964 294 F CB 1.321 40.262 39.000 -0.100 0.000 1.294 294 F HN -0.137 nan 8.300 nan 0.000 0.442 295 H N 0.161 119.318 119.070 0.145 0.000 2.949 295 H HA 0.543 5.098 4.556 -0.000 0.000 0.356 295 H C -1.328 174.017 175.328 0.029 0.000 1.212 295 H CA -0.996 55.113 56.048 0.102 0.000 1.136 295 H CB 2.226 32.057 29.762 0.116 0.000 1.869 295 H HN 0.604 nan 8.280 nan 0.000 0.556 296 N N 0.686 119.474 118.700 0.147 0.000 2.307 296 N HA 0.117 4.857 4.740 -0.000 0.000 0.248 296 N C 0.284 176.030 175.510 0.394 0.000 1.322 296 N CA -0.321 52.704 53.050 -0.042 0.000 0.861 296 N CB -0.249 38.170 38.487 -0.113 0.000 1.303 296 N HN 0.616 nan 8.380 nan 0.000 0.498 297 I N -0.381 120.620 120.570 0.719 0.000 2.162 297 I HA -0.046 4.124 4.170 -0.000 0.000 0.238 297 I C 0.440 176.837 176.117 0.468 0.000 1.076 297 I CA 1.082 62.678 61.300 0.495 0.000 1.353 297 I CB -0.122 38.063 38.000 0.308 0.000 1.063 297 I HN 0.301 nan 8.210 nan 0.000 0.408 298 H N -0.774 118.494 119.070 0.331 0.000 3.123 298 H HA 0.149 4.704 4.556 -0.000 0.000 0.346 298 H C -2.340 172.729 175.328 -0.431 0.000 1.138 298 H CA -1.124 54.892 56.048 -0.054 0.000 1.273 298 H CB 2.488 32.194 29.762 -0.093 0.000 1.926 298 H HN -0.237 nan 8.280 nan 0.000 0.524 299 P HA -0.032 nan 4.420 nan 0.000 0.215 299 P C 0.704 177.842 177.300 -0.270 0.000 1.157 299 P CA 0.891 63.430 63.100 -0.934 0.000 0.859 299 P CB 0.327 31.590 31.700 -0.730 0.000 0.786 300 L N 0.868 122.083 121.223 -0.014 0.000 2.416 300 L HA 0.126 4.466 4.340 -0.000 0.000 0.243 300 L C 0.931 177.809 176.870 0.012 0.000 1.373 300 L CA -0.430 54.447 54.840 0.063 0.000 1.227 300 L CB -1.668 40.479 42.059 0.146 0.000 1.428 300 L HN 0.066 nan 8.230 nan 0.000 0.425 301 T N -1.597 112.922 114.554 -0.058 0.000 2.847 301 T HA 0.660 5.009 4.350 -0.000 0.000 0.279 301 T C -0.086 174.476 174.700 -0.230 0.000 0.984 301 T CA -0.567 61.447 62.100 -0.143 0.000 0.988 301 T CB 2.106 70.908 68.868 -0.110 0.000 1.040 301 T HN 0.210 nan 8.240 nan 0.000 0.528 302 I N 1.522 121.902 120.570 -0.316 0.000 2.497 302 I HA 0.607 4.776 4.170 -0.000 0.000 0.284 302 I C 0.625 176.478 176.117 -0.440 0.000 1.060 302 I CA -0.293 60.763 61.300 -0.406 0.000 1.071 302 I CB 1.184 38.948 38.000 -0.394 0.000 1.216 302 I HN 1.197 nan 8.210 nan 0.000 0.442 303 G N 5.659 114.052 108.800 -0.678 0.000 2.288 303 G HA2 0.019 3.979 3.960 -0.000 0.000 0.227 303 G HA3 0.019 3.979 3.960 -0.000 0.000 0.227 303 G C -1.486 173.149 174.900 -0.442 0.000 1.339 303 G CA -0.784 44.031 45.100 -0.475 0.000 1.057 303 G HN 0.469 nan 8.290 nan 0.000 0.470 304 E N 0.021 120.129 120.200 -0.153 0.000 2.073 304 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 304 E C -1.013 175.525 176.600 -0.104 0.000 0.917 304 E CA -0.366 55.975 56.400 -0.098 0.000 0.757 304 E CB 1.423 31.118 29.700 -0.007 0.000 1.111 304 E HN 0.501 nan 8.360 nan 0.000 0.410 305 c N 3.783 122.315 118.600 -0.113 0.000 2.417 305 c HA 0.378 4.948 4.570 -0.000 0.000 0.324 305 c C -2.231 171.841 174.090 -0.030 0.000 1.240 305 c CA -1.903 54.392 56.329 -0.056 0.000 1.632 305 c CB 0.944 43.439 42.510 -0.024 0.000 2.241 305 c HN 0.573 nan 8.230 nan 0.000 0.499 306 P HA 0.011 nan 4.420 nan 0.000 0.257 306 P C -0.246 177.012 177.300 -0.070 0.000 1.189 306 P CA 0.197 63.276 63.100 -0.034 0.000 0.780 306 P CB 0.255 32.019 31.700 0.106 0.000 0.772 307 K N 4.551 124.765 120.400 -0.310 0.000 2.110 307 K HA -0.194 4.125 4.320 -0.000 0.000 0.246 307 K C -0.550 175.959 176.600 -0.150 0.000 1.338 307 K CA 0.359 56.437 56.287 -0.348 0.000 1.363 307 K CB -1.695 30.366 32.500 -0.733 0.000 0.786 307 K HN 0.360 nan 8.250 nan 0.000 0.466 308 Y N 4.314 124.417 120.300 -0.327 0.000 2.802 308 Y HA 0.104 4.654 4.550 -0.000 0.000 0.333 308 Y C -0.069 175.723 175.900 -0.180 0.000 1.244 308 Y CA 0.006 57.762 58.100 -0.574 0.000 1.558 308 Y CB 0.264 38.409 38.460 -0.525 0.000 1.233 308 Y HN 0.273 nan 8.280 nan 0.000 0.547 309 V N 3.933 123.446 119.914 -0.668 0.000 3.019 309 V HA 0.445 4.565 4.120 -0.000 0.000 0.317 309 V C 0.181 175.837 176.094 -0.730 0.000 1.094 309 V CA -1.400 60.626 62.300 -0.457 0.000 1.000 309 V CB 1.960 33.659 31.823 -0.208 0.000 1.060 309 V HN 0.749 nan 8.190 nan 0.000 0.443 310 K N 0.984 121.163 120.400 -0.367 0.000 2.577 310 K HA 0.290 4.610 4.320 -0.000 0.000 0.210 310 K C 0.282 176.785 176.600 -0.162 0.000 1.048 310 K CA 0.100 56.238 56.287 -0.249 0.000 1.188 310 K CB -0.094 32.366 32.500 -0.066 0.000 0.910 310 K HN 0.980 nan 8.250 nan 0.000 0.483 311 S N -1.131 114.453 115.700 -0.194 0.000 2.578 311 S HA 0.244 4.714 4.470 -0.000 0.000 0.301 311 S C 0.564 175.102 174.600 -0.103 0.000 1.091 311 S CA -0.914 57.206 58.200 -0.134 0.000 1.032 311 S CB 1.916 65.022 63.200 -0.158 0.000 1.064 311 S HN 0.143 nan 8.310 nan 0.000 0.508 312 E N 0.775 120.934 120.200 -0.068 0.000 2.216 312 E HA 0.050 4.400 4.350 -0.000 0.000 0.192 312 E C 0.627 177.204 176.600 -0.038 0.000 0.988 312 E CA 0.579 56.954 56.400 -0.041 0.000 0.834 312 E CB 0.218 29.901 29.700 -0.028 0.000 0.772 312 E HN 0.714 nan 8.360 nan 0.000 0.479 313 R N -1.239 119.227 120.500 -0.056 0.000 2.664 313 R HA 0.392 4.731 4.340 -0.000 0.000 0.266 313 R C -1.757 174.498 176.300 -0.073 0.000 1.046 313 R CA -0.721 55.350 56.100 -0.048 0.000 0.885 313 R CB 0.422 30.704 30.300 -0.030 0.000 1.254 313 R HN -0.050 nan 8.270 nan 0.000 0.465 314 L N 2.728 123.914 121.223 -0.061 0.000 2.518 314 L HA 0.452 4.792 4.340 -0.000 0.000 0.262 314 L C -0.842 176.013 176.870 -0.024 0.000 0.982 314 L CA -1.046 53.748 54.840 -0.077 0.000 0.873 314 L CB 2.121 44.099 42.059 -0.134 0.000 1.198 314 L HN 0.578 nan 8.230 nan 0.000 0.427 315 V N 1.199 121.101 119.914 -0.020 0.000 2.487 315 V HA 0.571 4.690 4.120 -0.000 0.000 0.298 315 V C -0.228 175.871 176.094 0.008 0.000 1.028 315 V CA -0.693 61.610 62.300 0.005 0.000 0.860 315 V CB 1.979 33.804 31.823 0.004 0.000 0.991 315 V HN 0.536 nan 8.190 nan 0.000 0.427 316 L N 4.388 125.628 121.223 0.029 0.000 2.292 316 L HA 0.717 5.057 4.340 -0.000 0.000 0.284 316 L C 0.983 177.882 176.870 0.048 0.000 1.065 316 L CA -0.399 54.462 54.840 0.035 0.000 0.806 316 L CB 1.594 43.683 42.059 0.050 0.000 1.175 316 L HN 0.945 nan 8.230 nan 0.000 0.431 317 A N 2.027 124.871 122.820 0.040 0.000 2.454 317 A HA 0.376 4.695 4.320 -0.000 0.000 0.260 317 A C 0.924 178.568 177.584 0.100 0.000 1.106 317 A CA 0.103 52.173 52.037 0.055 0.000 0.780 317 A CB 0.226 19.244 19.000 0.031 0.000 1.044 317 A HN 0.892 nan 8.150 nan 0.000 0.498 318 T N 0.761 115.406 114.554 0.153 0.000 3.026 318 T HA 0.360 4.710 4.350 -0.000 0.000 0.245 318 T C 1.121 176.008 174.700 0.312 0.000 1.004 318 T CA 0.620 62.863 62.100 0.238 0.000 1.069 318 T CB -0.337 68.704 68.868 0.288 0.000 1.005 318 T HN 0.890 nan 8.240 nan 0.000 0.472 319 G N 1.978 110.884 108.800 0.176 0.000 2.543 319 G HA2 0.665 4.624 3.960 -0.000 0.000 0.267 319 G HA3 0.665 4.624 3.960 -0.000 0.000 0.267 319 G C -0.406 173.980 174.900 -0.857 0.000 1.406 319 G CA -0.963 43.934 45.100 -0.339 0.000 1.048 319 G HN 0.712 nan 8.290 nan 0.000 0.548 320 L N -2.494 117.958 121.223 -1.285 0.000 2.331 320 L HA 0.789 5.129 4.340 -0.000 0.000 0.268 320 L C 0.565 177.166 176.870 -0.448 0.000 1.015 320 L CA -1.313 53.000 54.840 -0.879 0.000 0.807 320 L CB 1.312 42.819 42.059 -0.919 0.000 1.293 320 L HN 0.491 nan 8.230 nan 0.000 0.451 321 R N 1.533 121.836 120.500 -0.327 0.000 2.538 321 R HA -0.033 4.307 4.340 -0.000 0.000 0.282 321 R C -0.316 175.832 176.300 -0.253 0.000 1.009 321 R CA 0.188 56.142 56.100 -0.244 0.000 1.063 321 R CB 0.106 30.285 30.300 -0.201 0.000 0.945 321 R HN 0.815 nan 8.270 nan 0.000 0.414 322 N N 4.515 123.096 118.700 -0.198 0.000 2.602 322 N HA 0.114 4.853 4.740 -0.000 0.000 0.238 322 N C -1.310 174.131 175.510 -0.115 0.000 1.084 322 N CA -0.597 52.348 53.050 -0.176 0.000 0.952 322 N CB 0.856 39.232 38.487 -0.185 0.000 1.244 322 N HN 0.372 nan 8.380 nan 0.000 0.512 323 V N 2.833 122.704 119.914 -0.072 0.000 2.383 323 V HA 0.602 4.722 4.120 -0.000 0.000 0.275 323 V C -1.908 174.176 176.094 -0.016 0.000 1.036 323 V CA -1.570 60.713 62.300 -0.029 0.000 0.889 323 V CB 0.759 32.588 31.823 0.010 0.000 0.985 323 V HN 0.457 nan 8.190 nan 0.000 0.459 324 P HA 0.434 nan 4.420 nan 0.000 0.342 324 P C -0.303 176.995 177.300 -0.004 0.000 1.397 324 P CA -0.331 62.754 63.100 -0.024 0.000 0.838 324 P CB 0.410 32.095 31.700 -0.025 0.000 2.030 331 L N -0.067 121.128 121.223 -0.047 0.000 2.341 331 L HA 0.399 4.739 4.340 -0.000 0.000 0.214 331 L C 1.929 178.561 176.870 -0.396 0.000 1.115 331 L CA 1.323 56.026 54.840 -0.229 0.000 0.820 331 L CB -0.498 41.379 42.059 -0.303 0.000 0.944 331 L HN 0.404 nan 8.230 nan 0.000 0.452 332 F N -1.217 118.704 119.950 -0.048 0.000 2.682 332 F HA 0.311 4.838 4.527 -0.000 0.000 0.308 332 F C 1.778 177.573 175.800 -0.008 0.000 1.093 332 F CA 0.616 58.598 58.000 -0.030 0.000 1.244 332 F CB 0.540 39.510 39.000 -0.050 0.000 1.052 332 F HN 0.153 nan 8.300 nan 0.000 0.573 333 G N 0.561 109.412 108.800 0.084 0.000 2.336 333 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.233 333 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.233 333 G C 1.436 176.292 174.900 -0.074 0.000 1.053 333 G CA 0.428 45.574 45.100 0.076 0.000 0.625 333 G HN 0.508 nan 8.290 nan 0.000 0.511 334 A N 1.134 123.847 122.820 -0.179 0.000 1.827 334 A HA 0.365 4.684 4.320 -0.000 0.000 0.215 334 A C 1.444 178.783 177.584 -0.409 0.000 1.212 334 A CA 1.430 53.113 52.037 -0.589 0.000 0.624 334 A CB -0.558 18.242 19.000 -0.334 0.000 0.853 334 A HN 0.998 nan 8.150 nan 0.000 0.450 335 I N -0.549 119.810 120.570 -0.353 0.000 2.710 335 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 335 I C 1.365 177.316 176.117 -0.276 0.000 1.181 335 I CA 0.504 61.462 61.300 -0.570 0.000 1.430 335 I CB 0.285 37.734 38.000 -0.917 0.000 1.367 335 I HN 0.667 nan 8.210 nan 0.000 0.577 336 A N 4.348 127.102 122.820 -0.110 0.000 2.744 336 A HA -0.170 4.149 4.320 -0.000 0.000 0.300 336 A C 0.839 178.381 177.584 -0.070 0.000 1.512 336 A CA 1.202 53.205 52.037 -0.056 0.000 0.851 336 A CB -2.022 16.922 19.000 -0.094 0.000 0.987 336 A HN 1.118 nan 8.150 nan 0.000 0.507 337 G N -1.472 107.268 108.800 -0.099 0.000 3.377 337 G HA2 0.519 4.479 3.960 -0.000 0.000 0.182 337 G HA3 0.519 4.479 3.960 -0.000 0.000 0.182 337 G C 0.634 175.490 174.900 -0.073 0.000 1.166 337 G CA 0.155 45.204 45.100 -0.086 0.000 0.771 337 G HN 1.110 nan 8.290 nan 0.000 0.701 338 F N 0.902 120.817 119.950 -0.058 0.000 2.216 338 F HA 0.267 4.794 4.527 -0.000 0.000 0.300 338 F C 1.259 177.007 175.800 -0.087 0.000 1.085 338 F CA 0.378 58.324 58.000 -0.089 0.000 1.326 338 F CB -0.535 38.376 39.000 -0.149 0.000 1.027 338 F HN -0.040 nan 8.300 nan 0.000 0.497 339 I N 2.163 122.330 120.570 -0.672 0.000 2.268 339 I HA 0.013 4.183 4.170 -0.000 0.000 0.298 339 I C 1.457 177.475 176.117 -0.166 0.000 1.185 339 I CA 0.171 61.255 61.300 -0.361 0.000 1.548 339 I CB -0.222 37.467 38.000 -0.519 0.000 1.492 339 I HN 0.308 nan 8.210 nan 0.000 0.711 340 E N 3.408 123.572 120.200 -0.059 0.000 2.236 340 E HA -0.197 4.152 4.350 -0.000 0.000 0.205 340 E C 1.020 177.614 176.600 -0.011 0.000 1.028 340 E CA 1.381 57.772 56.400 -0.016 0.000 0.827 340 E CB 0.260 29.970 29.700 0.015 0.000 0.735 340 E HN 0.837 nan 8.360 nan 0.000 0.470 341 G N -2.347 106.411 108.800 -0.069 0.000 2.663 341 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 341 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 341 G C -0.776 173.923 174.900 -0.337 0.000 1.372 341 G CA -0.460 44.596 45.100 -0.073 0.000 0.781 341 G HN 0.223 nan 8.290 nan 0.000 0.491 342 G N -1.706 106.967 108.800 -0.213 0.000 2.509 342 G HA2 0.528 4.488 3.960 -0.000 0.000 0.328 342 G HA3 0.528 4.488 3.960 -0.000 0.000 0.328 342 G C -1.244 173.572 174.900 -0.140 0.000 1.194 342 G CA -0.601 44.269 45.100 -0.383 0.000 0.967 342 G HN 0.397 nan 8.290 nan 0.000 0.488 343 W N 1.054 122.221 121.300 -0.221 0.000 2.347 343 W HA 0.376 5.036 4.660 -0.000 0.000 0.321 343 W C 0.937 177.306 176.519 -0.249 0.000 0.971 343 W CA -1.352 55.820 57.345 -0.289 0.000 1.508 343 W CB 0.890 30.041 29.460 -0.515 0.000 1.299 343 W HN 0.736 nan 8.180 nan 0.000 0.399 344 Q N 2.100 121.916 119.800 0.028 0.000 2.197 344 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 344 Q C 2.242 178.226 176.000 -0.026 0.000 0.993 344 Q CA 2.782 58.587 55.803 0.002 0.000 0.883 344 Q CB -0.222 28.520 28.738 0.006 0.000 0.916 344 Q HN 0.651 nan 8.270 nan 0.000 0.418 345 G N -0.151 108.548 108.800 -0.169 0.000 2.418 345 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.217 345 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.217 345 G C 0.603 175.329 174.900 -0.290 0.000 1.158 345 G CA 0.493 45.422 45.100 -0.285 0.000 0.771 345 G HN 0.413 nan 8.290 nan 0.000 0.545 346 M N 1.616 121.002 119.600 -0.356 0.000 2.146 346 M HA 0.391 4.871 4.480 -0.000 0.000 0.352 346 M C -0.065 176.279 176.300 0.073 0.000 1.343 346 M CA -0.220 55.047 55.300 -0.054 0.000 1.115 346 M CB 1.244 33.921 32.600 0.128 0.000 1.657 346 M HN 0.045 nan 8.290 nan 0.000 0.471 347 V N 1.739 121.662 119.914 0.015 0.000 3.098 347 V HA 0.339 4.459 4.120 -0.000 0.000 0.416 347 V C -0.571 175.452 176.094 -0.117 0.000 1.449 347 V CA -0.405 61.864 62.300 -0.052 0.000 1.486 347 V CB -0.215 31.631 31.823 0.039 0.000 1.277 347 V HN 0.903 nan 8.190 nan 0.000 0.623 348 D N -0.404 119.916 120.400 -0.133 0.000 2.556 348 D HA 0.526 5.166 4.640 -0.000 0.000 0.237 348 D C 0.617 176.802 176.300 -0.192 0.000 1.296 348 D CA 0.680 54.604 54.000 -0.127 0.000 0.807 348 D CB 1.738 42.518 40.800 -0.034 0.000 1.084 348 D HN 0.813 nan 8.370 nan 0.000 0.510 349 G N -0.611 108.004 108.800 -0.308 0.000 2.342 349 G HA2 0.184 4.144 3.960 -0.000 0.000 0.297 349 G HA3 0.184 4.144 3.960 -0.000 0.000 0.297 349 G C -1.086 173.591 174.900 -0.371 0.000 1.313 349 G CA -0.711 44.182 45.100 -0.344 0.000 0.830 349 G HN -0.064 nan 8.290 nan 0.000 0.506 350 W N -0.484 120.571 121.300 -0.408 0.000 2.588 350 W HA 0.347 5.007 4.660 -0.000 0.000 0.277 350 W C -0.078 176.227 176.519 -0.358 0.000 1.221 350 W CA 0.433 57.501 57.345 -0.461 0.000 1.355 350 W CB -0.145 28.777 29.460 -0.896 0.000 1.083 350 W HN 0.364 nan 8.180 nan 0.000 0.581 351 Y N -0.520 119.923 120.300 0.238 0.000 2.462 351 Y HA 0.727 5.277 4.550 -0.000 0.000 0.346 351 Y C 0.643 176.537 175.900 -0.010 0.000 0.976 351 Y CA -1.485 56.660 58.100 0.075 0.000 1.044 351 Y CB 1.232 39.711 38.460 0.031 0.000 1.230 351 Y HN -0.118 nan 8.280 nan 0.000 0.455 352 G N 0.269 109.105 108.800 0.061 0.000 2.489 352 G HA2 0.517 4.476 3.960 -0.000 0.000 0.305 352 G HA3 0.517 4.476 3.960 -0.000 0.000 0.305 352 G C -2.244 172.680 174.900 0.040 0.000 1.311 352 G CA -0.901 44.190 45.100 -0.015 0.000 0.813 352 G HN 0.401 nan 8.290 nan 0.000 0.480 353 Y N -0.729 119.891 120.300 0.533 0.000 2.631 353 Y HA 0.791 5.341 4.550 -0.000 0.000 0.328 353 Y C 0.273 176.548 175.900 0.624 0.000 1.118 353 Y CA -0.776 57.661 58.100 0.563 0.000 1.206 353 Y CB 2.072 40.721 38.460 0.315 0.000 1.337 353 Y HN 0.645 nan 8.280 nan 0.000 0.515 354 H N 1.045 120.414 119.070 0.498 0.000 3.287 354 H HA 0.247 4.803 4.556 -0.000 0.000 0.330 354 H C -1.855 173.558 175.328 0.142 0.000 1.064 354 H CA -0.669 55.446 56.048 0.112 0.000 1.544 354 H CB 0.545 30.029 29.762 -0.463 0.000 1.918 354 H HN 1.038 nan 8.280 nan 0.000 0.477 355 H N 1.842 120.723 119.070 -0.315 0.000 2.457 355 H HA 0.546 5.102 4.556 -0.000 0.000 0.335 355 H C -0.782 174.314 175.328 -0.387 0.000 1.115 355 H CA -1.057 54.827 56.048 -0.272 0.000 1.219 355 H CB 1.662 31.356 29.762 -0.114 0.000 1.471 355 H HN 0.181 nan 8.280 nan 0.000 0.491 356 S N 2.974 118.502 115.700 -0.288 0.000 2.466 356 S HA 0.140 4.610 4.470 -0.000 0.000 0.313 356 S C -0.245 174.272 174.600 -0.137 0.000 1.078 356 S CA -0.641 57.405 58.200 -0.256 0.000 1.115 356 S CB -0.205 62.885 63.200 -0.184 0.000 1.006 356 S HN 0.662 nan 8.310 nan 0.000 0.487 357 N N 1.183 119.797 118.700 -0.145 0.000 2.741 357 N HA 0.329 5.069 4.740 -0.000 0.000 0.310 357 N C 0.419 175.888 175.510 -0.069 0.000 1.295 357 N CA -0.876 52.129 53.050 -0.076 0.000 0.893 357 N CB 0.774 39.258 38.487 -0.004 0.000 1.247 357 N HN 0.159 nan 8.380 nan 0.000 0.596 358 D N -0.013 120.358 120.400 -0.047 0.000 2.351 358 D HA -0.079 4.560 4.640 -0.000 0.000 0.216 358 D C -0.330 175.948 176.300 -0.037 0.000 0.968 358 D CA 1.301 55.281 54.000 -0.034 0.000 0.899 358 D CB 0.113 40.900 40.800 -0.021 0.000 0.907 358 D HN 0.436 nan 8.370 nan 0.000 0.514 359 Q N -0.633 119.140 119.800 -0.045 0.000 2.616 359 Q HA 0.476 4.816 4.340 -0.000 0.000 0.250 359 Q C 0.909 176.857 176.000 -0.088 0.000 0.991 359 Q CA -0.334 55.441 55.803 -0.047 0.000 0.707 359 Q CB 1.776 30.501 28.738 -0.021 0.000 1.247 359 Q HN 0.021 nan 8.270 nan 0.000 0.491 360 G N 2.098 110.838 108.800 -0.099 0.000 2.685 360 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.357 360 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.357 360 G C -0.138 174.615 174.900 -0.244 0.000 1.272 360 G CA 0.085 45.104 45.100 -0.135 0.000 0.972 360 G HN 0.983 nan 8.290 nan 0.000 0.550 361 S N -1.899 113.646 115.700 -0.258 0.000 3.294 361 S HA 0.466 4.935 4.470 -0.000 0.000 0.853 361 S C 0.512 174.891 174.600 -0.368 0.000 1.111 361 S CA 1.281 59.233 58.200 -0.414 0.000 1.104 361 S CB -1.127 61.476 63.200 -0.994 0.000 0.765 361 S HN 3.052 nan 8.310 nan 0.000 0.265 362 G N 1.297 109.899 108.800 -0.331 0.000 2.760 362 G HA2 0.337 4.297 3.960 -0.000 0.000 0.540 362 G HA3 0.337 4.297 3.960 -0.000 0.000 0.540 362 G C -1.589 173.226 174.900 -0.141 0.000 1.476 362 G CA -0.993 43.951 45.100 -0.260 0.000 0.949 362 G HN 0.794 nan 8.290 nan 0.000 0.633 363 Y N 0.260 120.623 120.300 0.105 0.000 2.387 363 Y HA 0.784 5.334 4.550 -0.000 0.000 0.336 363 Y C 0.671 176.697 175.900 0.209 0.000 1.067 363 Y CA -0.107 58.077 58.100 0.139 0.000 1.114 363 Y CB 2.533 41.015 38.460 0.038 0.000 1.208 363 Y HN 1.240 nan 8.280 nan 0.000 0.458 364 A N 1.722 124.824 122.820 0.471 0.000 2.466 364 A HA 0.762 5.082 4.320 -0.000 0.000 0.284 364 A C -0.967 176.839 177.584 0.370 0.000 1.049 364 A CA -0.566 51.687 52.037 0.360 0.000 0.760 364 A CB 0.228 19.423 19.000 0.324 0.000 1.274 364 A HN 0.880 nan 8.150 nan 0.000 0.412 365 A N 1.844 124.812 122.820 0.246 0.000 2.425 365 A HA 0.502 4.822 4.320 -0.000 0.000 0.249 365 A C 0.104 177.798 177.584 0.184 0.000 1.084 365 A CA -0.048 52.094 52.037 0.176 0.000 0.781 365 A CB 0.131 19.169 19.000 0.063 0.000 1.019 365 A HN 0.783 nan 8.150 nan 0.000 0.490 366 D N 1.964 122.454 120.400 0.151 0.000 2.470 366 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 366 D C 1.049 177.433 176.300 0.140 0.000 1.196 366 D CA 0.151 54.269 54.000 0.197 0.000 0.979 366 D CB 0.154 41.035 40.800 0.135 0.000 1.059 366 D HN 0.512 nan 8.370 nan 0.000 0.515 367 K N 1.944 122.408 120.400 0.106 0.000 2.152 367 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 367 K C 1.594 178.235 176.600 0.068 0.000 1.048 367 K CA 1.078 57.395 56.287 0.052 0.000 0.933 367 K CB 0.193 32.710 32.500 0.028 0.000 0.721 367 K HN 0.548 nan 8.250 nan 0.000 0.447 368 E N 1.037 121.294 120.200 0.096 0.000 2.038 368 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 368 E C 1.909 178.579 176.600 0.115 0.000 1.000 368 E CA 2.078 58.535 56.400 0.093 0.000 0.803 368 E CB -0.032 29.726 29.700 0.096 0.000 0.750 368 E HN 0.269 nan 8.360 nan 0.000 0.448 369 S N -1.011 114.781 115.700 0.154 0.000 2.461 369 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 369 S C 1.967 176.761 174.600 0.324 0.000 1.005 369 S CA 1.156 59.478 58.200 0.203 0.000 0.942 369 S CB -0.230 63.081 63.200 0.185 0.000 0.776 369 S HN 0.236 nan 8.310 nan 0.000 0.514 370 T N 1.797 116.492 114.554 0.236 0.000 2.951 370 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 370 T C 1.937 176.695 174.700 0.098 0.000 1.073 370 T CA 0.956 63.124 62.100 0.113 0.000 1.134 370 T CB -0.185 68.634 68.868 -0.081 0.000 0.884 370 T HN 0.332 nan 8.240 nan 0.000 0.479 371 Q N 1.211 121.060 119.800 0.082 0.000 2.020 371 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 371 Q C 2.322 178.397 176.000 0.124 0.000 0.974 371 Q CA 1.147 56.987 55.803 0.061 0.000 0.829 371 Q CB -0.347 28.415 28.738 0.039 0.000 0.894 371 Q HN 0.461 nan 8.270 nan 0.000 0.433 372 K N 0.215 120.703 120.400 0.146 0.000 2.218 372 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 372 K C 1.759 178.512 176.600 0.256 0.000 1.046 372 K CA 1.196 57.583 56.287 0.167 0.000 0.933 372 K CB 0.048 32.633 32.500 0.141 0.000 0.728 372 K HN 0.138 nan 8.250 nan 0.000 0.454 373 A N 0.291 123.306 122.820 0.325 0.000 1.861 373 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 373 A C 2.531 180.430 177.584 0.525 0.000 1.199 373 A CA 1.246 53.565 52.037 0.470 0.000 0.613 373 A CB -1.184 18.155 19.000 0.565 0.000 0.846 373 A HN 0.366 nan 8.150 nan 0.000 0.446 374 F N 0.429 120.636 119.950 0.427 0.000 2.161 374 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 374 F C 2.047 177.949 175.800 0.170 0.000 1.089 374 F CA 2.179 60.323 58.000 0.240 0.000 1.282 374 F CB -1.133 37.825 39.000 -0.070 0.000 1.010 374 F HN 0.343 nan 8.300 nan 0.000 0.485 375 D N 0.062 120.550 120.400 0.147 0.000 2.084 375 D HA -0.026 4.613 4.640 -0.000 0.000 0.194 375 D C 2.582 178.944 176.300 0.104 0.000 0.990 375 D CA 1.732 55.793 54.000 0.103 0.000 0.826 375 D CB -1.178 39.676 40.800 0.090 0.000 0.971 375 D HN 0.380 nan 8.370 nan 0.000 0.453 376 G N 1.311 110.196 108.800 0.141 0.000 2.453 376 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 376 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 376 G C 1.589 176.501 174.900 0.021 0.000 1.201 376 G CA 0.273 45.410 45.100 0.062 0.000 0.784 376 G HN 0.167 nan 8.290 nan 0.000 0.545 377 I N 1.607 122.238 120.570 0.102 0.000 2.399 377 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 377 I C 2.808 178.981 176.117 0.094 0.000 1.146 377 I CA 1.456 62.813 61.300 0.096 0.000 1.412 377 I CB -1.389 36.759 38.000 0.247 0.000 1.076 377 I HN 0.120 nan 8.210 nan 0.000 0.432 378 T N 1.090 115.705 114.554 0.102 0.000 2.674 378 T HA -0.155 4.194 4.350 -0.000 0.000 0.265 378 T C 1.650 176.373 174.700 0.038 0.000 1.039 378 T CA 1.823 63.965 62.100 0.070 0.000 1.150 378 T CB -0.283 68.620 68.868 0.058 0.000 0.864 378 T HN 0.328 nan 8.240 nan 0.000 0.427 379 N N 0.757 119.471 118.700 0.024 0.000 2.205 379 N HA -0.073 4.666 4.740 -0.000 0.000 0.186 379 N C 1.690 177.197 175.510 -0.005 0.000 1.015 379 N CA 0.893 53.947 53.050 0.006 0.000 0.862 379 N CB -0.123 38.363 38.487 -0.002 0.000 0.986 379 N HN 0.424 nan 8.380 nan 0.000 0.429 380 K N 0.723 121.112 120.400 -0.018 0.000 2.002 380 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 380 K C 1.621 178.227 176.600 0.010 0.000 1.048 380 K CA 1.095 57.368 56.287 -0.024 0.000 0.930 380 K CB -0.187 32.279 32.500 -0.056 0.000 0.714 380 K HN -0.052 nan 8.250 nan 0.000 0.438 381 V N 2.264 122.195 119.914 0.029 0.000 2.343 381 V HA -0.258 3.861 4.120 -0.000 0.000 0.247 381 V C 1.986 178.101 176.094 0.035 0.000 1.051 381 V CA 2.016 64.342 62.300 0.043 0.000 1.036 381 V CB -0.703 31.155 31.823 0.057 0.000 0.654 381 V HN 0.426 nan 8.190 nan 0.000 0.451 382 N N 0.054 118.769 118.700 0.025 0.000 2.106 382 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 382 N C 2.137 177.654 175.510 0.012 0.000 1.029 382 N CA 1.694 54.753 53.050 0.016 0.000 0.848 382 N CB -0.607 37.887 38.487 0.012 0.000 1.007 382 N HN 0.347 nan 8.380 nan 0.000 0.423 383 S N 0.528 116.235 115.700 0.012 0.000 2.359 383 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 383 S C 2.209 176.824 174.600 0.025 0.000 1.039 383 S CA 1.005 59.213 58.200 0.013 0.000 1.042 383 S CB -0.513 62.693 63.200 0.009 0.000 0.915 383 S HN 0.093 nan 8.310 nan 0.000 0.439 384 V N 1.632 121.569 119.914 0.038 0.000 2.380 384 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 384 V C 1.853 177.979 176.094 0.053 0.000 1.063 384 V CA 1.714 64.055 62.300 0.070 0.000 1.055 384 V CB -0.606 31.269 31.823 0.087 0.000 0.657 384 V HN 0.433 nan 8.190 nan 0.000 0.455 385 I N -0.871 119.710 120.570 0.018 0.000 2.731 385 I HA -0.078 4.092 4.170 -0.000 0.000 0.235 385 I C 2.338 178.421 176.117 -0.057 0.000 1.064 385 I CA 0.803 62.083 61.300 -0.033 0.000 1.439 385 I CB -0.610 37.379 38.000 -0.018 0.000 1.255 385 I HN 0.169 nan 8.210 nan 0.000 0.446 386 E N 1.301 121.482 120.200 -0.031 0.000 2.339 386 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 386 E C 1.698 178.279 176.600 -0.032 0.000 1.015 386 E CA 1.018 57.399 56.400 -0.032 0.000 0.841 386 E CB -0.063 29.628 29.700 -0.015 0.000 0.754 386 E HN 0.388 nan 8.360 nan 0.000 0.508 387 K N -0.020 120.366 120.400 -0.023 0.000 2.379 387 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 387 K C 0.629 177.216 176.600 -0.022 0.000 1.031 387 K CA -0.203 56.079 56.287 -0.008 0.000 1.037 387 K CB 0.111 32.623 32.500 0.020 0.000 0.824 387 K HN 0.071 nan 8.250 nan 0.000 0.516 388 M N 2.209 121.762 119.600 -0.078 0.000 2.260 388 M HA -0.047 4.433 4.480 -0.000 0.000 0.348 388 M C -0.168 176.047 176.300 -0.142 0.000 1.342 388 M CA 0.544 55.748 55.300 -0.162 0.000 1.040 388 M CB -0.072 32.336 32.600 -0.321 0.000 1.810 388 M HN -0.004 nan 8.290 nan 0.000 0.453 389 N N 2.069 120.691 118.700 -0.130 0.000 2.499 389 N HA 0.352 5.092 4.740 -0.000 0.000 0.281 389 N C -1.370 174.052 175.510 -0.147 0.000 1.098 389 N CA -0.237 52.756 53.050 -0.095 0.000 0.979 389 N CB 0.702 39.170 38.487 -0.032 0.000 1.121 389 N HN 0.726 nan 8.380 nan 0.000 0.466 390 T N 1.809 116.300 114.554 -0.105 0.000 3.031 390 T HA 0.266 4.616 4.350 -0.000 0.000 0.305 390 T C -1.191 173.477 174.700 -0.052 0.000 0.985 390 T CA -0.527 61.508 62.100 -0.107 0.000 1.008 390 T CB 0.936 69.735 68.868 -0.116 0.000 1.005 390 T HN 0.554 nan 8.240 nan 0.000 0.444 391 Q N 2.410 122.185 119.800 -0.042 0.000 2.572 391 Q HA 0.582 4.922 4.340 -0.000 0.000 0.284 391 Q C -1.102 174.924 176.000 0.044 0.000 1.091 391 Q CA -1.064 54.750 55.803 0.018 0.000 0.840 391 Q CB 1.987 30.741 28.738 0.027 0.000 1.433 391 Q HN 0.710 nan 8.270 nan 0.000 0.471 392 F N 0.621 120.550 119.950 -0.035 0.000 2.412 392 F HA 0.494 5.021 4.527 -0.000 0.000 0.348 392 F C -0.235 175.549 175.800 -0.028 0.000 1.102 392 F CA 0.343 58.324 58.000 -0.033 0.000 1.196 392 F CB 0.498 39.482 39.000 -0.026 0.000 1.144 392 F HN 0.626 nan 8.300 nan 0.000 0.541 393 E N 3.704 123.572 120.200 -0.553 0.000 2.363 393 E HA 0.682 5.031 4.350 -0.000 0.000 0.281 393 E C -2.006 174.342 176.600 -0.421 0.000 0.953 393 E CA -0.578 55.662 56.400 -0.267 0.000 0.778 393 E CB 1.003 30.626 29.700 -0.127 0.000 1.220 393 E HN 1.101 nan 8.360 nan 0.000 0.431 394 A N 1.181 123.900 122.820 -0.168 0.000 2.304 394 A HA 0.675 4.995 4.320 -0.000 0.000 0.323 394 A C 0.893 178.442 177.584 -0.057 0.000 1.195 394 A CA -0.079 51.881 52.037 -0.127 0.000 0.826 394 A CB 1.058 20.047 19.000 -0.018 0.000 1.184 394 A HN 1.084 nan 8.150 nan 0.000 0.496 395 V N 2.611 122.486 119.914 -0.066 0.000 2.575 395 V HA 0.103 4.223 4.120 -0.000 0.000 0.242 395 V C 1.596 177.694 176.094 0.007 0.000 1.045 395 V CA 1.403 63.688 62.300 -0.026 0.000 1.065 395 V CB -0.671 31.126 31.823 -0.043 0.000 0.717 395 V HN 0.931 nan 8.190 nan 0.000 0.467 396 G N 2.541 111.338 108.800 -0.005 0.000 2.339 396 G HA2 0.487 4.447 3.960 -0.000 0.000 0.287 396 G HA3 0.487 4.447 3.960 -0.000 0.000 0.287 396 G C -0.239 174.652 174.900 -0.014 0.000 1.163 396 G CA -0.317 44.788 45.100 0.009 0.000 0.872 396 G HN 0.358 nan 8.290 nan 0.000 0.464 397 K N 1.657 122.039 120.400 -0.030 0.000 2.316 397 K HA 0.638 4.958 4.320 -0.000 0.000 0.234 397 K C -0.899 175.512 176.600 -0.315 0.000 1.054 397 K CA -0.925 55.252 56.287 -0.183 0.000 0.879 397 K CB 1.902 34.232 32.500 -0.283 0.000 1.252 397 K HN 0.350 nan 8.250 nan 0.000 0.471 398 E N 0.580 120.463 120.200 -0.528 0.000 2.212 398 E HA 0.506 4.855 4.350 -0.000 0.000 0.268 398 E C -1.047 175.116 176.600 -0.729 0.000 0.902 398 E CA -0.615 55.523 56.400 -0.437 0.000 0.779 398 E CB 1.278 30.802 29.700 -0.295 0.000 1.172 398 E HN 0.388 nan 8.360 nan 0.000 0.409 399 F N 0.107 120.044 119.950 -0.022 0.000 2.578 399 F HA 0.228 4.755 4.527 -0.000 0.000 0.311 399 F C 0.796 176.602 175.800 0.010 0.000 1.094 399 F CA -0.941 57.055 58.000 -0.006 0.000 0.923 399 F CB 1.739 40.738 39.000 -0.002 0.000 1.230 399 F HN 0.305 nan 8.300 nan 0.000 0.450 400 S N 0.418 116.244 115.700 0.209 0.000 2.624 400 S HA 0.152 4.622 4.470 -0.000 0.000 0.263 400 S C 0.813 175.491 174.600 0.128 0.000 1.287 400 S CA -0.369 57.919 58.200 0.146 0.000 0.990 400 S CB 0.838 64.119 63.200 0.134 0.000 0.950 400 S HN 0.697 nan 8.310 nan 0.000 0.561 401 N N -0.298 118.461 118.700 0.098 0.000 2.364 401 N HA 0.026 4.765 4.740 -0.000 0.000 0.183 401 N C 0.709 176.253 175.510 0.057 0.000 1.022 401 N CA 0.773 53.866 53.050 0.071 0.000 0.883 401 N CB -0.404 38.119 38.487 0.060 0.000 0.965 401 N HN 0.555 nan 8.380 nan 0.000 0.438 402 L N 0.557 121.819 121.223 0.064 0.000 2.848 402 L HA 0.254 4.594 4.340 -0.000 0.000 0.240 402 L C 0.062 176.963 176.870 0.051 0.000 1.232 402 L CA 0.555 55.424 54.840 0.049 0.000 1.031 402 L CB -0.326 41.763 42.059 0.049 0.000 1.338 402 L HN 0.191 nan 8.230 nan 0.000 0.509 403 E N -1.103 119.135 120.200 0.062 0.000 2.887 403 E HA 0.031 4.381 4.350 -0.000 0.000 0.206 403 E C 0.937 177.518 176.600 -0.032 0.000 0.983 403 E CA -0.255 56.180 56.400 0.058 0.000 1.141 403 E CB 0.822 30.627 29.700 0.174 0.000 1.061 403 E HN -0.052 nan 8.360 nan 0.000 0.468 404 K N 1.314 121.694 120.400 -0.032 0.000 2.034 404 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 404 K C 1.842 178.362 176.600 -0.134 0.000 1.051 404 K CA 1.447 57.689 56.287 -0.075 0.000 0.931 404 K CB -0.125 32.351 32.500 -0.039 0.000 0.715 404 K HN 0.109 nan 8.250 nan 0.000 0.446 405 R N -0.193 120.247 120.500 -0.100 0.000 2.070 405 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 405 R C 2.264 178.465 176.300 -0.165 0.000 1.137 405 R CA 1.425 57.462 56.100 -0.106 0.000 0.945 405 R CB -0.642 29.621 30.300 -0.062 0.000 0.845 405 R HN 0.115 nan 8.270 nan 0.000 0.430 406 L N 1.627 122.746 121.223 -0.174 0.000 2.012 406 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 406 L C 2.222 178.718 176.870 -0.623 0.000 1.073 406 L CA 1.957 56.655 54.840 -0.237 0.000 0.748 406 L CB -0.583 41.428 42.059 -0.080 0.000 0.891 406 L HN 0.228 nan 8.230 nan 0.000 0.431 407 E N -0.868 118.743 120.200 -0.981 0.000 2.110 407 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 407 E C 1.953 178.201 176.600 -0.586 0.000 0.988 407 E CA 1.477 57.031 56.400 -1.410 0.000 0.804 407 E CB -0.173 29.012 29.700 -0.858 0.000 0.745 407 E HN 0.656 nan 8.360 nan 0.000 0.458 408 N N 0.116 118.611 118.700 -0.342 0.000 2.171 408 N HA -0.144 4.595 4.740 -0.000 0.000 0.184 408 N C 1.904 177.323 175.510 -0.152 0.000 1.021 408 N CA 0.736 53.673 53.050 -0.187 0.000 0.854 408 N CB -0.187 38.222 38.487 -0.130 0.000 0.994 408 N HN 0.178 nan 8.380 nan 0.000 0.426 409 L N 0.860 121.986 121.223 -0.162 0.000 2.079 409 L HA -0.138 4.201 4.340 -0.000 0.000 0.210 409 L C 1.783 178.609 176.870 -0.073 0.000 1.081 409 L CA 1.788 56.567 54.840 -0.101 0.000 0.752 409 L CB -0.849 41.160 42.059 -0.085 0.000 0.896 409 L HN 0.375 nan 8.230 nan 0.000 0.433 410 N N -0.690 117.945 118.700 -0.108 0.000 2.216 410 N HA -0.242 4.498 4.740 -0.000 0.000 0.183 410 N C 1.972 177.492 175.510 0.018 0.000 1.017 410 N CA 1.353 54.403 53.050 -0.001 0.000 0.861 410 N CB -0.254 38.284 38.487 0.084 0.000 0.986 410 N HN 0.410 nan 8.380 nan 0.000 0.428 411 K N 0.935 121.313 120.400 -0.036 0.000 2.025 411 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 411 K C 2.045 178.642 176.600 -0.006 0.000 1.049 411 K CA 1.294 57.576 56.287 -0.009 0.000 0.933 411 K CB -0.212 32.268 32.500 -0.034 0.000 0.714 411 K HN 0.137 nan 8.250 nan 0.000 0.438 412 K N 0.535 120.916 120.400 -0.032 0.000 2.209 412 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 412 K C 2.193 178.767 176.600 -0.044 0.000 1.048 412 K CA 1.310 57.572 56.287 -0.041 0.000 0.940 412 K CB -0.076 32.390 32.500 -0.058 0.000 0.729 412 K HN 0.225 nan 8.250 nan 0.000 0.451 413 M N 0.519 120.108 119.600 -0.018 0.000 2.132 413 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 413 M C 1.387 177.740 176.300 0.088 0.000 1.065 413 M CA 1.617 56.913 55.300 -0.006 0.000 1.122 413 M CB -0.069 32.576 32.600 0.074 0.000 1.365 413 M HN 0.169 nan 8.290 nan 0.000 0.411 414 E N 0.732 121.013 120.200 0.135 0.000 2.051 414 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 414 E C 1.641 178.339 176.600 0.164 0.000 0.991 414 E CA 1.390 57.907 56.400 0.194 0.000 0.799 414 E CB -0.553 29.222 29.700 0.125 0.000 0.748 414 E HN 0.555 nan 8.360 nan 0.000 0.449 415 D N 0.324 120.771 120.400 0.079 0.000 2.104 415 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 415 D C 1.994 178.312 176.300 0.030 0.000 0.994 415 D CA 1.495 55.529 54.000 0.056 0.000 0.830 415 D CB -0.753 40.055 40.800 0.014 0.000 0.959 415 D HN 0.296 nan 8.370 nan 0.000 0.452 416 G N 0.066 108.834 108.800 -0.053 0.000 2.513 416 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 416 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 416 G C 1.404 176.209 174.900 -0.159 0.000 1.160 416 G CA 0.595 45.589 45.100 -0.177 0.000 0.767 416 G HN 0.211 nan 8.290 nan 0.000 0.571 417 F N -0.125 119.862 119.950 0.062 0.000 2.325 417 F HA 0.193 4.720 4.527 -0.000 0.000 0.299 417 F C 2.326 178.247 175.800 0.202 0.000 1.090 417 F CA 0.316 58.384 58.000 0.114 0.000 1.392 417 F CB -0.356 38.773 39.000 0.214 0.000 1.053 417 F HN 0.117 nan 8.300 nan 0.000 0.521 418 L N 0.016 121.439 121.223 0.333 0.000 2.072 418 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 418 L C 1.845 178.832 176.870 0.196 0.000 1.079 418 L CA 1.803 56.819 54.840 0.294 0.000 0.752 418 L CB -0.671 41.528 42.059 0.234 0.000 0.906 418 L HN -0.101 nan 8.230 nan 0.000 0.436 419 D N -0.951 119.511 120.400 0.104 0.000 2.144 419 D HA -0.148 4.491 4.640 -0.000 0.000 0.200 419 D C 2.330 178.656 176.300 0.043 0.000 0.978 419 D CA 1.456 55.484 54.000 0.046 0.000 0.833 419 D CB -0.263 40.522 40.800 -0.025 0.000 0.961 419 D HN 0.241 nan 8.370 nan 0.000 0.470 420 V N -0.174 119.742 119.914 0.002 0.000 2.244 420 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 420 V C 2.078 178.146 176.094 -0.043 0.000 1.042 420 V CA 1.425 63.671 62.300 -0.089 0.000 1.006 420 V CB -0.695 30.989 31.823 -0.231 0.000 0.641 420 V HN 0.289 nan 8.190 nan 0.000 0.446 421 W N 0.115 121.514 121.300 0.165 0.000 2.392 421 W HA -0.162 4.498 4.660 -0.000 0.000 0.279 421 W C 2.571 179.132 176.519 0.070 0.000 1.225 421 W CA 1.370 58.809 57.345 0.157 0.000 1.233 421 W CB -0.548 29.026 29.460 0.190 0.000 1.122 421 W HN 0.164 nan 8.180 nan 0.000 0.561 422 T N -0.642 114.052 114.554 0.234 0.000 2.668 422 T HA -0.257 4.092 4.350 -0.000 0.000 0.258 422 T C 1.309 176.051 174.700 0.071 0.000 1.051 422 T CA 1.439 63.590 62.100 0.085 0.000 1.155 422 T CB -0.916 67.986 68.868 0.056 0.000 0.864 422 T HN 0.041 nan 8.240 nan 0.000 0.413 423 Y N 2.880 123.163 120.300 -0.028 0.000 1.967 423 Y HA -0.344 4.205 4.550 -0.000 0.000 0.260 423 Y C 2.393 178.269 175.900 -0.039 0.000 1.181 423 Y CA 2.088 60.162 58.100 -0.044 0.000 1.097 423 Y CB -0.815 37.613 38.460 -0.053 0.000 0.934 423 Y HN 0.171 nan 8.280 nan 0.000 0.492 424 N N -0.111 118.661 118.700 0.121 0.000 2.049 424 N HA -0.280 4.460 4.740 -0.000 0.000 0.198 424 N C 1.882 177.396 175.510 0.008 0.000 1.030 424 N CA 2.035 55.115 53.050 0.049 0.000 0.870 424 N CB -1.011 37.516 38.487 0.067 0.000 1.045 424 N HN 0.561 nan 8.380 nan 0.000 0.434 425 A N 0.302 123.123 122.820 0.002 0.000 1.929 425 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 425 A C 2.198 179.646 177.584 -0.226 0.000 1.176 425 A CA 1.516 53.440 52.037 -0.190 0.000 0.628 425 A CB -0.549 18.029 19.000 -0.703 0.000 0.816 425 A HN 0.329 nan 8.150 nan 0.000 0.444 426 E N -0.127 119.945 120.200 -0.213 0.000 2.110 426 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 426 E C 1.879 178.353 176.600 -0.210 0.000 0.988 426 E CA 1.028 57.304 56.400 -0.206 0.000 0.804 426 E CB -0.150 29.442 29.700 -0.180 0.000 0.745 426 E HN 0.597 nan 8.360 nan 0.000 0.458 427 L N -0.191 120.871 121.223 -0.268 0.000 2.095 427 L HA -0.050 4.290 4.340 -0.000 0.000 0.204 427 L C 2.413 179.200 176.870 -0.139 0.000 1.080 427 L CA 0.471 55.166 54.840 -0.242 0.000 0.759 427 L CB -0.437 41.415 42.059 -0.346 0.000 0.914 427 L HN 0.262 nan 8.230 nan 0.000 0.439 428 L N -0.320 120.843 121.223 -0.100 0.000 2.189 428 L HA -0.202 4.137 4.340 -0.000 0.000 0.214 428 L C 2.257 179.103 176.870 -0.040 0.000 1.097 428 L CA 1.289 56.106 54.840 -0.039 0.000 0.764 428 L CB -0.173 41.899 42.059 0.021 0.000 0.900 428 L HN -0.076 nan 8.230 nan 0.000 0.436 429 V N -0.870 119.002 119.914 -0.069 0.000 2.302 429 V HA -0.240 3.879 4.120 -0.000 0.000 0.243 429 V C 2.332 178.393 176.094 -0.056 0.000 1.036 429 V CA 1.631 63.896 62.300 -0.058 0.000 1.020 429 V CB -0.241 31.534 31.823 -0.080 0.000 0.657 429 V HN 0.353 nan 8.190 nan 0.000 0.453 430 L N -0.802 120.375 121.223 -0.077 0.000 1.924 430 L HA -0.176 4.164 4.340 -0.000 0.000 0.222 430 L C 1.475 178.313 176.870 -0.053 0.000 1.081 430 L CA 1.486 56.284 54.840 -0.069 0.000 0.780 430 L CB -0.644 41.361 42.059 -0.089 0.000 0.891 430 L HN 0.308 nan 8.230 nan 0.000 0.434 431 M N -0.007 119.558 119.600 -0.058 0.000 2.243 431 M HA -0.111 4.369 4.480 -0.000 0.000 0.309 431 M C 0.983 177.264 176.300 -0.031 0.000 1.050 431 M CA 0.594 55.869 55.300 -0.041 0.000 1.139 431 M CB 0.177 32.752 32.600 -0.043 0.000 1.457 431 M HN 0.238 nan 8.290 nan 0.000 0.440 432 E N -0.927 119.259 120.200 -0.023 0.000 4.278 432 E HA -0.213 4.137 4.350 -0.000 0.000 0.339 432 E C 0.601 177.196 176.600 -0.009 0.000 0.624 432 E CA 1.685 58.073 56.400 -0.020 0.000 1.405 432 E CB -1.243 28.447 29.700 -0.016 0.000 1.797 432 E HN 0.845 nan 8.360 nan 0.000 0.400 433 N N 0.439 119.133 118.700 -0.009 0.000 2.349 433 N HA -0.029 4.711 4.740 -0.000 0.000 0.180 433 N C 1.610 177.122 175.510 0.004 0.000 1.024 433 N CA 1.330 54.380 53.050 -0.000 0.000 0.869 433 N CB -0.208 38.271 38.487 -0.012 0.000 1.022 433 N HN 0.111 nan 8.380 nan 0.000 0.433 434 E N 0.397 120.593 120.200 -0.007 0.000 2.331 434 E HA -0.035 4.314 4.350 -0.000 0.000 0.199 434 E C 1.449 178.061 176.600 0.020 0.000 1.008 434 E CA 1.104 57.503 56.400 -0.003 0.000 0.843 434 E CB 0.012 29.703 29.700 -0.015 0.000 0.761 434 E HN 0.362 nan 8.360 nan 0.000 0.507 435 M N -1.897 117.715 119.600 0.019 0.000 2.567 435 M HA 0.054 4.534 4.480 -0.000 0.000 0.261 435 M C 1.852 178.182 176.300 0.051 0.000 1.180 435 M CA 0.742 56.062 55.300 0.032 0.000 1.143 435 M CB 0.192 32.789 32.600 -0.005 0.000 1.319 435 M HN -0.029 nan 8.290 nan 0.000 0.490 436 T N 1.749 116.327 114.554 0.042 0.000 2.737 436 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 436 T C 1.817 176.631 174.700 0.191 0.000 1.038 436 T CA 1.084 63.233 62.100 0.082 0.000 1.144 436 T CB -0.057 68.858 68.868 0.078 0.000 0.866 436 T HN 0.056 nan 8.240 nan 0.000 0.434 437 L N 1.781 123.085 121.223 0.134 0.000 1.970 437 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 437 L C 2.158 179.092 176.870 0.106 0.000 1.071 437 L CA 1.780 56.685 54.840 0.109 0.000 0.751 437 L CB -0.993 41.074 42.059 0.013 0.000 0.889 437 L HN 0.188 nan 8.230 nan 0.000 0.432 438 D N -1.387 119.084 120.400 0.118 0.000 2.311 438 D HA -0.217 4.423 4.640 -0.000 0.000 0.212 438 D C 2.019 178.432 176.300 0.189 0.000 0.972 438 D CA 0.703 54.821 54.000 0.196 0.000 0.887 438 D CB -0.149 40.790 40.800 0.232 0.000 0.915 438 D HN 0.262 nan 8.370 nan 0.000 0.497 439 F N 1.446 121.360 119.950 -0.060 0.000 2.128 439 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 439 F C 2.318 177.931 175.800 -0.311 0.000 1.100 439 F CA 1.423 59.298 58.000 -0.209 0.000 1.260 439 F CB -0.273 38.588 39.000 -0.233 0.000 1.009 439 F HN 0.016 nan 8.300 nan 0.000 0.476 440 H N -0.513 118.389 119.070 -0.281 0.000 2.267 440 H HA -0.190 4.365 4.556 -0.000 0.000 0.297 440 H C 1.902 176.953 175.328 -0.462 0.000 1.080 440 H CA 1.969 57.774 56.048 -0.404 0.000 1.278 440 H CB -0.855 28.734 29.762 -0.287 0.000 1.365 440 H HN 0.269 nan 8.280 nan 0.000 0.489 441 D N 0.335 120.617 120.400 -0.196 0.000 2.203 441 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 441 D C 2.312 178.418 176.300 -0.322 0.000 0.997 441 D CA 1.488 55.357 54.000 -0.218 0.000 0.863 441 D CB -0.140 40.638 40.800 -0.037 0.000 0.928 441 D HN 0.227 nan 8.370 nan 0.000 0.458 442 S N -1.221 114.120 115.700 -0.599 0.000 2.478 442 S HA 0.016 4.485 4.470 -0.000 0.000 0.222 442 S C 1.670 175.834 174.600 -0.727 0.000 1.008 442 S CA 0.259 57.823 58.200 -1.061 0.000 0.928 442 S CB -0.198 61.965 63.200 -1.728 0.000 0.781 442 S HN 0.187 nan 8.310 nan 0.000 0.518 443 N N 1.350 119.593 118.700 -0.762 0.000 2.250 443 N HA 0.018 4.757 4.740 -0.000 0.000 0.181 443 N C 1.708 176.783 175.510 -0.724 0.000 1.017 443 N CA 1.128 53.683 53.050 -0.824 0.000 0.866 443 N CB -0.574 37.203 38.487 -1.184 0.000 0.985 443 N HN 0.249 nan 8.380 nan 0.000 0.429 444 V N 1.947 121.471 119.914 -0.650 0.000 2.216 444 V HA -0.242 3.878 4.120 -0.000 0.000 0.242 444 V C 2.309 178.326 176.094 -0.129 0.000 1.042 444 V CA 1.852 63.947 62.300 -0.342 0.000 0.991 444 V CB -0.616 31.099 31.823 -0.180 0.000 0.633 444 V HN 0.306 nan 8.190 nan 0.000 0.449 445 K N 0.791 121.138 120.400 -0.088 0.000 2.444 445 K HA -0.224 4.096 4.320 -0.000 0.000 0.200 445 K C 1.480 178.134 176.600 0.090 0.000 1.045 445 K CA 2.012 58.357 56.287 0.098 0.000 0.934 445 K CB -0.434 32.149 32.500 0.138 0.000 0.756 445 K HN 0.456 nan 8.250 nan 0.000 0.477 446 N N -0.490 118.167 118.700 -0.071 0.000 2.395 446 N HA 0.003 4.743 4.740 -0.000 0.000 0.175 446 N C 1.053 176.556 175.510 -0.011 0.000 1.029 446 N CA 0.520 53.532 53.050 -0.064 0.000 0.897 446 N CB 0.013 38.394 38.487 -0.177 0.000 0.991 446 N HN 0.156 nan 8.380 nan 0.000 0.441 447 L N -0.544 120.668 121.223 -0.019 0.000 2.095 447 L HA 0.045 4.385 4.340 -0.000 0.000 0.204 447 L C 1.675 178.629 176.870 0.140 0.000 1.080 447 L CA 1.266 56.123 54.840 0.030 0.000 0.759 447 L CB -0.880 41.156 42.059 -0.039 0.000 0.914 447 L HN 0.197 nan 8.230 nan 0.000 0.439 448 Y N 0.122 120.485 120.300 0.104 0.000 2.365 448 Y HA -0.270 4.280 4.550 -0.000 0.000 0.287 448 Y C 1.813 177.831 175.900 0.198 0.000 1.162 448 Y CA 1.951 60.193 58.100 0.237 0.000 1.260 448 Y CB -0.051 38.614 38.460 0.341 0.000 0.976 448 Y HN 0.328 nan 8.280 nan 0.000 0.548 449 D N -0.937 119.556 120.400 0.155 0.000 2.338 449 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 449 D C 1.924 178.208 176.300 -0.028 0.000 0.997 449 D CA 0.505 54.536 54.000 0.053 0.000 0.880 449 D CB -0.173 40.683 40.800 0.094 0.000 0.980 449 D HN 0.285 nan 8.370 nan 0.000 0.509 450 K N 0.985 121.381 120.400 -0.006 0.000 2.280 450 K HA -0.076 4.243 4.320 -0.000 0.000 0.202 450 K C 1.535 178.083 176.600 -0.087 0.000 1.047 450 K CA 0.706 56.980 56.287 -0.021 0.000 0.942 450 K CB 0.290 32.806 32.500 0.028 0.000 0.739 450 K HN -0.059 nan 8.250 nan 0.000 0.457 451 V N 0.667 120.489 119.914 -0.154 0.000 2.326 451 V HA -0.100 4.020 4.120 -0.000 0.000 0.238 451 V C 2.422 178.167 176.094 -0.582 0.000 1.038 451 V CA 1.351 63.429 62.300 -0.370 0.000 1.032 451 V CB -0.485 31.079 31.823 -0.432 0.000 0.675 451 V HN 0.360 nan 8.190 nan 0.000 0.467 452 R N -0.139 119.990 120.500 -0.619 0.000 2.153 452 R HA -0.239 4.101 4.340 -0.000 0.000 0.252 452 R C 2.084 178.219 176.300 -0.276 0.000 1.158 452 R CA 2.158 58.004 56.100 -0.423 0.000 0.975 452 R CB -0.247 30.000 30.300 -0.089 0.000 0.871 452 R HN 0.420 nan 8.270 nan 0.000 0.450 453 M N -0.294 119.180 119.600 -0.210 0.000 2.558 453 M HA -0.065 4.415 4.480 -0.000 0.000 0.255 453 M C 1.795 177.989 176.300 -0.178 0.000 1.113 453 M CA 1.027 56.234 55.300 -0.154 0.000 1.097 453 M CB 0.248 32.794 32.600 -0.090 0.000 1.426 453 M HN 0.289 nan 8.290 nan 0.000 0.488 454 Q N -0.062 119.592 119.800 -0.244 0.000 2.134 454 Q HA -0.034 4.305 4.340 -0.000 0.000 0.195 454 Q C 1.834 177.623 176.000 -0.351 0.000 0.958 454 Q CA 0.882 56.543 55.803 -0.237 0.000 0.840 454 Q CB 0.285 28.863 28.738 -0.267 0.000 0.918 454 Q HN 0.310 nan 8.270 nan 0.000 0.467 455 L N 0.365 121.267 121.223 -0.536 0.000 2.023 455 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 455 L C 1.172 177.926 176.870 -0.194 0.000 1.073 455 L CA 1.448 55.977 54.840 -0.519 0.000 0.745 455 L CB -0.767 40.862 42.059 -0.716 0.000 0.900 455 L HN 0.246 nan 8.230 nan 0.000 0.435 456 R N -0.251 120.121 120.500 -0.214 0.000 3.992 456 R HA -0.273 4.067 4.340 -0.000 0.000 0.330 456 R C 1.040 177.332 176.300 -0.012 0.000 0.242 456 R CA 1.519 57.537 56.100 -0.136 0.000 1.095 456 R CB -2.126 28.001 30.300 -0.289 0.000 1.002 456 R HN 0.463 nan 8.270 nan 0.000 0.559 457 D N 1.230 121.694 120.400 0.107 0.000 2.339 457 D HA 0.023 4.662 4.640 -0.000 0.000 0.217 457 D C 0.906 177.407 176.300 0.335 0.000 1.050 457 D CA 0.351 54.478 54.000 0.212 0.000 0.856 457 D CB -0.443 40.499 40.800 0.237 0.000 0.922 457 D HN 0.274 nan 8.370 nan 0.000 0.518 458 N N 0.237 119.169 118.700 0.387 0.000 2.519 458 N HA -0.022 4.718 4.740 -0.000 0.000 0.186 458 N C 0.486 176.119 175.510 0.205 0.000 1.062 458 N CA 0.845 54.170 53.050 0.460 0.000 0.910 458 N CB 0.350 39.220 38.487 0.639 0.000 0.958 458 N HN 0.434 nan 8.380 nan 0.000 0.445 459 V N -3.481 116.377 119.914 -0.094 0.000 3.216 459 V HA 0.478 4.597 4.120 -0.000 0.000 0.302 459 V C -0.964 174.838 176.094 -0.488 0.000 1.286 459 V CA -1.411 60.607 62.300 -0.470 0.000 1.048 459 V CB 2.321 33.740 31.823 -0.672 0.000 1.081 459 V HN 0.055 nan 8.190 nan 0.000 0.442 460 K N 0.641 120.641 120.400 -0.668 0.000 2.110 460 K HA 0.623 4.943 4.320 -0.000 0.000 0.263 460 K C -0.593 175.864 176.600 -0.239 0.000 0.975 460 K CA -0.462 55.578 56.287 -0.412 0.000 0.895 460 K CB 2.571 34.812 32.500 -0.432 0.000 1.060 460 K HN 0.870 nan 8.250 nan 0.000 0.448 461 E N 3.112 123.185 120.200 -0.211 0.000 2.028 461 E HA 0.061 4.411 4.350 -0.000 0.000 0.266 461 E C 0.166 176.606 176.600 -0.266 0.000 0.962 461 E CA -0.456 55.726 56.400 -0.363 0.000 0.784 461 E CB 0.439 29.969 29.700 -0.284 0.000 1.114 461 E HN 0.580 nan 8.360 nan 0.000 0.414 462 L N 3.266 124.338 121.223 -0.253 0.000 2.261 462 L HA -0.025 4.315 4.340 -0.000 0.000 0.216 462 L C 1.787 178.597 176.870 -0.100 0.000 1.114 462 L CA 1.736 56.500 54.840 -0.126 0.000 0.777 462 L CB -0.413 41.605 42.059 -0.069 0.000 0.910 462 L HN 0.895 nan 8.230 nan 0.000 0.440 463 G N -0.557 108.158 108.800 -0.142 0.000 2.159 463 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 463 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 463 G C 0.717 175.594 174.900 -0.038 0.000 0.977 463 G CA 0.587 45.602 45.100 -0.141 0.000 0.652 463 G HN 0.524 nan 8.290 nan 0.000 0.531 464 N N -0.132 118.592 118.700 0.040 0.000 2.187 464 N HA 0.425 5.164 4.740 -0.000 0.000 0.212 464 N C 1.529 177.169 175.510 0.217 0.000 1.152 464 N CA 0.883 54.013 53.050 0.133 0.000 0.872 464 N CB 0.284 38.830 38.487 0.098 0.000 1.025 464 N HN 1.542 nan 8.380 nan 0.000 0.514 465 G N -0.500 108.456 108.800 0.261 0.000 2.278 465 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.210 465 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.210 465 G C -0.119 175.042 174.900 0.435 0.000 1.000 465 G CA 0.002 45.356 45.100 0.424 0.000 0.635 465 G HN 0.432 nan 8.290 nan 0.000 0.495 466 c N 1.146 119.872 118.600 0.211 0.000 2.405 466 c HA 0.789 5.359 4.570 -0.000 0.000 0.365 466 c C 0.166 174.192 174.090 -0.107 0.000 1.233 466 c CA -0.525 55.910 56.329 0.176 0.000 2.230 466 c CB -0.123 42.485 42.510 0.163 0.000 2.443 466 c HN 0.285 nan 8.230 nan 0.000 0.556 467 F N 0.966 120.931 119.950 0.026 0.000 2.469 467 F HA 0.441 4.968 4.527 -0.000 0.000 0.332 467 F C 0.337 176.049 175.800 -0.146 0.000 1.103 467 F CA -0.456 57.459 58.000 -0.141 0.000 0.979 467 F CB 1.016 39.834 39.000 -0.302 0.000 1.137 467 F HN 0.561 nan 8.300 nan 0.000 0.463 468 E N 3.115 123.278 120.200 -0.062 0.000 2.133 468 E HA 0.329 4.679 4.350 -0.000 0.000 0.274 468 E C -1.329 175.158 176.600 -0.189 0.000 0.930 468 E CA -0.692 55.673 56.400 -0.058 0.000 0.770 468 E CB 0.858 30.522 29.700 -0.060 0.000 1.104 468 E HN 0.438 nan 8.360 nan 0.000 0.403 469 F N 3.341 123.204 119.950 -0.145 0.000 2.504 469 F HA 0.032 4.559 4.527 -0.000 0.000 0.369 469 F C 0.491 176.212 175.800 -0.131 0.000 1.082 469 F CA -0.023 57.829 58.000 -0.246 0.000 1.216 469 F CB 0.433 39.249 39.000 -0.306 0.000 1.108 469 F HN 0.615 nan 8.300 nan 0.000 0.554 470 Y N 3.365 123.664 120.300 -0.001 0.000 2.581 470 Y HA 0.122 4.672 4.550 -0.000 0.000 0.346 470 Y C 0.180 176.224 175.900 0.240 0.000 1.147 470 Y CA -0.381 57.789 58.100 0.117 0.000 1.353 470 Y CB -1.781 36.775 38.460 0.160 0.000 1.187 470 Y HN 0.648 nan 8.280 nan 0.000 0.505 471 H N -3.760 115.556 119.070 0.409 0.000 2.886 471 H HA 0.425 4.981 4.556 -0.000 0.000 0.259 471 H C -1.241 174.221 175.328 0.224 0.000 1.492 471 H CA -1.444 54.788 56.048 0.307 0.000 1.163 471 H CB 0.575 30.547 29.762 0.351 0.000 1.872 471 H HN -0.352 nan 8.280 nan 0.000 0.631 472 K N 0.304 120.949 120.400 0.409 0.000 2.156 472 K HA 0.552 4.872 4.320 -0.000 0.000 0.271 472 K C -1.131 175.557 176.600 0.148 0.000 0.995 472 K CA -0.521 55.878 56.287 0.187 0.000 0.890 472 K CB 1.771 34.367 32.500 0.159 0.000 1.073 472 K HN 0.641 nan 8.250 nan 0.000 0.454 473 c N 4.776 123.283 118.600 -0.155 0.000 2.801 473 c HA 0.145 4.715 4.570 -0.000 0.000 0.296 473 c C -0.307 173.669 174.090 -0.189 0.000 1.054 473 c CA -0.946 55.195 56.329 -0.313 0.000 1.442 473 c CB -0.748 41.185 42.510 -0.962 0.000 1.860 473 c HN 0.874 nan 8.230 nan 0.000 0.459 474 D N 2.082 122.446 120.400 -0.060 0.000 2.352 474 D HA -0.009 4.631 4.640 -0.000 0.000 0.238 474 D C 0.547 176.815 176.300 -0.054 0.000 1.286 474 D CA -0.037 53.942 54.000 -0.036 0.000 0.923 474 D CB 0.696 41.497 40.800 0.003 0.000 1.146 474 D HN 0.367 nan 8.370 nan 0.000 0.471 475 D N -1.077 119.309 120.400 -0.023 0.000 2.390 475 D HA -0.068 4.571 4.640 -0.000 0.000 0.235 475 D C 1.062 177.337 176.300 -0.041 0.000 1.040 475 D CA 0.629 54.617 54.000 -0.019 0.000 0.923 475 D CB 0.077 40.889 40.800 0.020 0.000 0.886 475 D HN 0.441 nan 8.370 nan 0.000 0.532 476 E N -1.157 119.022 120.200 -0.036 0.000 2.434 476 E HA 0.055 4.405 4.350 -0.000 0.000 0.207 476 E C 1.603 178.182 176.600 -0.036 0.000 0.929 476 E CA 0.037 56.421 56.400 -0.028 0.000 1.001 476 E CB -0.152 29.545 29.700 -0.005 0.000 1.016 476 E HN 0.187 nan 8.360 nan 0.000 0.502 477 c N 0.230 118.798 118.600 -0.053 0.000 2.522 477 c HA 0.062 4.632 4.570 -0.000 0.000 0.280 477 c C 2.240 176.263 174.090 -0.111 0.000 1.303 477 c CA 0.332 56.608 56.329 -0.087 0.000 1.709 477 c CB -0.723 41.690 42.510 -0.163 0.000 2.071 477 c HN 0.358 nan 8.230 nan 0.000 0.492 478 M N 2.066 121.557 119.600 -0.182 0.000 2.115 478 M HA -0.153 4.326 4.480 -0.000 0.000 0.258 478 M C 1.911 178.068 176.300 -0.238 0.000 1.071 478 M CA 2.327 57.480 55.300 -0.245 0.000 1.100 478 M CB -2.401 29.978 32.600 -0.367 0.000 1.292 478 M HN 0.645 nan 8.290 nan 0.000 0.415 479 N N 0.450 119.027 118.700 -0.206 0.000 2.405 479 N HA -0.161 4.579 4.740 -0.000 0.000 0.189 479 N C 1.527 176.975 175.510 -0.105 0.000 1.021 479 N CA 1.947 54.904 53.050 -0.155 0.000 0.891 479 N CB -0.092 38.339 38.487 -0.094 0.000 0.955 479 N HN 0.455 nan 8.380 nan 0.000 0.443 480 S N -1.649 114.010 115.700 -0.069 0.000 2.458 480 S HA 0.045 4.515 4.470 -0.000 0.000 0.223 480 S C 1.842 176.451 174.600 0.016 0.000 1.019 480 S CA 0.539 58.732 58.200 -0.010 0.000 0.937 480 S CB -0.364 62.846 63.200 0.016 0.000 0.788 480 S HN 0.089 nan 8.310 nan 0.000 0.511 481 V N 2.680 122.582 119.914 -0.019 0.000 2.283 481 V HA -0.121 3.999 4.120 -0.000 0.000 0.243 481 V C 2.586 178.575 176.094 -0.174 0.000 1.039 481 V CA 2.081 64.339 62.300 -0.069 0.000 1.016 481 V CB -0.685 31.053 31.823 -0.142 0.000 0.650 481 V HN 0.524 nan 8.190 nan 0.000 0.449 482 K N 0.383 120.572 120.400 -0.352 0.000 2.103 482 K HA -0.212 4.107 4.320 -0.000 0.000 0.207 482 K C 2.010 178.571 176.600 -0.065 0.000 1.048 482 K CA 1.572 57.653 56.287 -0.343 0.000 0.930 482 K CB -0.445 31.779 32.500 -0.461 0.000 0.716 482 K HN 0.282 nan 8.250 nan 0.000 0.444 483 N N 0.330 118.995 118.700 -0.058 0.000 2.417 483 N HA -0.141 4.599 4.740 -0.000 0.000 0.187 483 N C 1.175 176.699 175.510 0.023 0.000 1.027 483 N CA 1.419 54.467 53.050 -0.003 0.000 0.891 483 N CB -0.110 38.374 38.487 -0.004 0.000 0.956 483 N HN 0.477 nan 8.380 nan 0.000 0.442 484 G N -1.511 107.303 108.800 0.023 0.000 2.205 484 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 484 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 484 G C 0.162 175.093 174.900 0.051 0.000 0.980 484 G CA 0.910 46.033 45.100 0.039 0.000 0.632 484 G HN 0.637 nan 8.290 nan 0.000 0.533 485 T N -1.727 112.863 114.554 0.059 0.000 2.977 485 T HA 0.635 4.985 4.350 -0.000 0.000 0.346 485 T C -0.090 174.684 174.700 0.123 0.000 1.140 485 T CA -0.628 61.519 62.100 0.078 0.000 1.040 485 T CB 1.744 70.642 68.868 0.049 0.000 1.046 485 T HN 0.497 nan 8.240 nan 0.000 0.494 486 Y N 2.438 122.744 120.300 0.010 0.000 2.780 486 Y HA 0.564 5.114 4.550 -0.000 0.000 0.449 486 Y C 0.080 176.025 175.900 0.074 0.000 1.395 486 Y CA -0.291 57.824 58.100 0.025 0.000 1.864 486 Y CB 0.819 39.292 38.460 0.022 0.000 1.728 486 Y HN 0.630 nan 8.280 nan 0.000 0.686 487 D N -0.791 119.343 120.400 -0.442 0.000 3.171 487 D HA -0.028 4.612 4.640 -0.000 0.000 0.240 487 D C -0.507 175.699 176.300 -0.157 0.000 1.432 487 D CA -0.236 53.636 54.000 -0.213 0.000 0.892 487 D CB -1.077 39.628 40.800 -0.159 0.000 1.499 487 D HN 0.458 nan 8.370 nan 0.000 0.597 488 Y N 1.720 122.064 120.300 0.072 0.000 2.352 488 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 488 Y C 1.855 177.816 175.900 0.101 0.000 1.136 488 Y CA 2.043 60.269 58.100 0.211 0.000 1.227 488 Y CB 0.234 38.845 38.460 0.252 0.000 0.991 488 Y HN 0.250 nan 8.280 nan 0.000 0.545 489 S N -0.831 114.895 115.700 0.044 0.000 2.851 489 S HA 0.080 4.549 4.470 -0.000 0.000 0.227 489 S C 1.175 175.701 174.600 -0.124 0.000 0.958 489 S CA 0.389 58.556 58.200 -0.054 0.000 0.990 489 S CB -0.134 63.086 63.200 0.033 0.000 0.790 489 S HN 0.603 nan 8.310 nan 0.000 0.509 490 K N 0.194 120.496 120.400 -0.163 0.000 2.641 490 K HA 0.259 4.579 4.320 -0.000 0.000 0.222 490 K C 0.480 176.893 176.600 -0.312 0.000 1.474 490 K CA -0.220 55.928 56.287 -0.233 0.000 0.873 490 K CB -0.281 32.064 32.500 -0.259 0.000 1.817 490 K HN 0.235 nan 8.250 nan 0.000 0.419 491 Y N 2.560 122.649 120.300 -0.353 0.000 2.751 491 Y HA -0.057 4.493 4.550 -0.000 0.000 0.310 491 Y C 1.809 177.463 175.900 -0.411 0.000 1.176 491 Y CA 0.934 58.737 58.100 -0.496 0.000 1.360 491 Y CB -0.121 37.830 38.460 -0.850 0.000 0.999 491 Y HN 0.429 nan 8.280 nan 0.000 0.532 492 E N 1.372 121.409 120.200 -0.272 0.000 2.160 492 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 492 E C 0.134 176.642 176.600 -0.153 0.000 0.991 492 E CA 0.467 56.663 56.400 -0.339 0.000 0.810 492 E CB 0.055 29.456 29.700 -0.497 0.000 0.742 492 E HN 0.497 nan 8.360 nan 0.000 0.466 493 E N 1.218 121.328 120.200 -0.149 0.000 2.220 493 E HA 0.009 4.359 4.350 -0.000 0.000 0.272 493 E C -0.715 175.860 176.600 -0.042 0.000 1.099 493 E CA 0.295 56.639 56.400 -0.093 0.000 0.907 493 E CB 0.524 30.155 29.700 -0.115 0.000 1.022 493 E HN 0.195 nan 8.360 nan 0.000 0.428 494 E N 2.422 122.622 120.200 0.000 0.000 7.384 494 E HA -0.054 4.295 4.350 -0.000 0.000 0.194 494 E C -1.732 174.898 176.600 0.050 0.000 0.909 494 E CA -0.228 56.195 56.400 0.038 0.000 1.667 494 E CB -0.640 29.110 29.700 0.084 0.000 0.889 494 E HN 0.337 nan 8.360 nan 0.000 0.269 495 S N 3.346 119.042 115.700 -0.006 0.000 2.462 495 S HA 0.814 5.284 4.470 -0.000 0.000 0.294 495 S C -0.561 173.957 174.600 -0.136 0.000 1.144 495 S CA -0.457 57.700 58.200 -0.073 0.000 1.088 495 S CB 1.443 64.609 63.200 -0.056 0.000 1.009 495 S HN 0.452 nan 8.310 nan 0.000 0.484 496 K N 0.000 120.213 120.400 -0.311 0.000 2.780 496 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 496 K CA 0.000 56.118 56.287 -0.282 0.000 0.838 496 K CB 0.000 32.386 32.500 -0.189 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543