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 3d23_1_D DATA FIRST_RESID 1 DATA SEQUENCE SGIVKMVSPT SKIEPCIVSV TYGSMTLNGL WLDDKVYCPR HVICSSSNMN DATA SEQUENCE EPDYSALLCR VTLGDFTIMS GRMSLTVVSY QMQGCQLVLT VSLQNPYTPK DATA SEQUENCE YTFGNVKPGE TFTVLAAYNG RPQGAFHVTM RSSYTIKGSF LCGSCGSVGY DATA SEQUENCE VLTGDSVKFV YMHQLELSTG CHTGTDFTGN FYGPYRDAQV VQLPVKDYVQ DATA SEQUENCE TVNVIAWLYA AILNNCAWFV QNDVCSTEDF NVWAMANGFS QVKADLVLDA DATA SEQUENCE LASMTGVSIE TLLAAIKRLY MGFQGRQILG SCTFEDELAP SDVYQQLAG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 G N -0.911 107.902 108.800 0.022 0.000 2.662 2 G HA2 0.546 4.505 3.960 -0.001 0.000 0.686 2 G HA3 0.546 4.505 3.960 -0.001 0.000 0.686 2 G C -0.772 174.150 174.900 0.038 0.000 1.271 2 G CA 0.331 45.449 45.100 0.031 0.000 0.816 2 G HN 2.375 nan 8.290 nan 0.000 0.608 3 I N -2.221 118.380 120.570 0.053 0.000 2.722 3 I HA 0.908 5.077 4.170 -0.001 0.000 0.295 3 I C 0.125 176.269 176.117 0.045 0.000 1.161 3 I CA -1.190 60.145 61.300 0.058 0.000 1.032 3 I CB 2.015 40.076 38.000 0.102 0.000 1.244 3 I HN 1.777 nan 8.210 nan 0.000 0.421 4 V N 1.154 121.072 119.914 0.008 0.000 3.188 4 V HA 0.642 4.761 4.120 -0.001 0.000 0.305 4 V C -0.739 175.294 176.094 -0.101 0.000 1.232 4 V CA -1.002 61.283 62.300 -0.024 0.000 1.043 4 V CB 2.093 33.904 31.823 -0.021 0.000 1.068 4 V HN 0.711 nan 8.190 nan 0.000 0.439 5 K N 2.513 122.825 120.400 -0.147 0.000 2.167 5 K HA 0.305 4.625 4.320 -0.001 0.000 0.275 5 K C -0.386 176.063 176.600 -0.250 0.000 1.103 5 K CA -0.059 56.024 56.287 -0.341 0.000 0.963 5 K CB 0.334 32.695 32.500 -0.232 0.000 1.243 5 K HN 0.849 nan 8.250 nan 0.000 0.407 6 M N 3.659 123.112 119.600 -0.246 0.000 2.292 6 M HA 0.020 4.500 4.480 -0.001 0.000 0.342 6 M C -0.718 175.578 176.300 -0.006 0.000 1.538 6 M CA -0.143 55.104 55.300 -0.087 0.000 1.163 6 M CB 0.306 32.877 32.600 -0.049 0.000 1.823 6 M HN 0.157 nan 8.290 nan 0.000 0.462 7 V N 5.289 125.223 119.914 0.033 0.000 2.583 7 V HA 0.267 4.387 4.120 -0.001 0.000 0.287 7 V C 0.488 176.620 176.094 0.063 0.000 1.051 7 V CA -0.475 61.865 62.300 0.066 0.000 1.010 7 V CB 1.303 33.163 31.823 0.061 0.000 0.988 7 V HN 0.961 nan 8.190 nan 0.000 0.478 8 S N 6.246 121.980 115.700 0.058 0.000 2.568 8 S HA 0.200 4.670 4.470 -0.001 0.000 0.282 8 S C -2.074 172.614 174.600 0.147 0.000 1.338 8 S CA -0.552 57.712 58.200 0.106 0.000 1.045 8 S CB 0.329 63.623 63.200 0.157 0.000 0.873 8 S HN 0.670 nan 8.310 nan 0.000 0.516 9 P HA 0.090 nan 4.420 nan 0.000 0.269 9 P C 0.728 178.121 177.300 0.154 0.000 1.217 9 P CA -0.083 63.085 63.100 0.114 0.000 0.783 9 P CB 0.272 32.015 31.700 0.071 0.000 0.898 10 T N -4.270 110.350 114.554 0.110 0.000 3.044 10 T HA 0.020 4.370 4.350 -0.001 0.000 0.260 10 T C 1.476 176.184 174.700 0.013 0.000 1.019 10 T CA 0.508 62.663 62.100 0.092 0.000 0.921 10 T CB -0.724 68.212 68.868 0.113 0.000 1.053 10 T HN 0.356 nan 8.240 nan 0.000 0.533 11 S N 2.798 118.502 115.700 0.007 0.000 2.368 11 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 11 S C 1.912 176.487 174.600 -0.041 0.000 1.030 11 S CA 0.681 58.870 58.200 -0.018 0.000 0.999 11 S CB -0.536 62.658 63.200 -0.010 0.000 0.844 11 S HN 0.565 nan 8.310 nan 0.000 0.459 12 K N 0.219 120.591 120.400 -0.048 0.000 2.283 12 K HA 0.094 4.414 4.320 -0.001 0.000 0.202 12 K C 1.325 177.879 176.600 -0.078 0.000 1.048 12 K CA 0.903 57.156 56.287 -0.057 0.000 0.948 12 K CB -0.235 32.221 32.500 -0.072 0.000 0.742 12 K HN 0.352 nan 8.250 nan 0.000 0.458 13 I N 1.049 121.549 120.570 -0.116 0.000 2.927 13 I HA -0.061 4.109 4.170 -0.001 0.000 0.268 13 I C 1.798 177.898 176.117 -0.028 0.000 1.153 13 I CA 0.785 62.021 61.300 -0.106 0.000 1.459 13 I CB -0.374 37.447 38.000 -0.298 0.000 1.149 13 I HN 0.051 nan 8.210 nan 0.000 0.443 14 E N 1.323 121.510 120.200 -0.022 0.000 2.049 14 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 14 E C -0.687 175.911 176.600 -0.003 0.000 1.007 14 E CA 1.696 58.097 56.400 0.002 0.000 0.809 14 E CB -1.234 28.465 29.700 -0.001 0.000 0.749 14 E HN 0.393 nan 8.360 nan 0.000 0.450 15 P HA -0.072 nan 4.420 nan 0.000 0.228 15 P C 0.545 177.879 177.300 0.057 0.000 1.151 15 P CA 0.938 64.002 63.100 -0.060 0.000 0.770 15 P CB -0.061 31.485 31.700 -0.257 0.000 0.786 16 C N -0.635 118.693 119.300 0.046 0.000 2.576 16 C HA 0.146 4.606 4.460 -0.001 0.000 0.267 16 C C 1.126 176.205 174.990 0.149 0.000 1.364 16 C CA -0.284 58.787 59.018 0.089 0.000 1.723 16 C CB -1.274 26.461 27.740 -0.008 0.000 1.778 16 C HN 0.093 nan 8.230 nan 0.000 0.572 17 I N 2.700 123.342 120.570 0.120 0.000 2.312 17 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 17 I C 0.292 176.476 176.117 0.112 0.000 1.031 17 I CA -0.014 61.347 61.300 0.102 0.000 1.293 17 I CB 0.292 38.338 38.000 0.078 0.000 1.403 17 I HN 0.021 nan 8.210 nan 0.000 0.484 18 V N 3.506 123.473 119.914 0.088 0.000 2.919 18 V HA 0.806 4.926 4.120 -0.001 0.000 0.316 18 V C 0.226 176.328 176.094 0.013 0.000 1.077 18 V CA -0.817 61.503 62.300 0.034 0.000 0.977 18 V CB 1.666 33.464 31.823 -0.043 0.000 1.039 18 V HN 0.774 nan 8.190 nan 0.000 0.441 19 S N 1.516 117.216 115.700 -0.000 0.000 2.554 19 S HA 0.807 5.276 4.470 -0.001 0.000 0.278 19 S C -0.505 174.092 174.600 -0.005 0.000 1.242 19 S CA -0.614 57.593 58.200 0.011 0.000 1.051 19 S CB 1.356 64.575 63.200 0.030 0.000 0.986 19 S HN 1.097 nan 8.310 nan 0.000 0.502 20 V N 2.776 122.698 119.914 0.014 0.000 2.531 20 V HA 0.604 4.724 4.120 -0.001 0.000 0.301 20 V C -0.230 175.922 176.094 0.097 0.000 1.034 20 V CA -0.472 61.849 62.300 0.036 0.000 0.865 20 V CB 1.792 33.612 31.823 -0.006 0.000 0.995 20 V HN 1.099 nan 8.190 nan 0.000 0.424 21 T N 4.062 118.707 114.554 0.152 0.000 2.876 21 T HA 0.654 5.004 4.350 -0.001 0.000 0.289 21 T C -1.549 173.294 174.700 0.239 0.000 1.014 21 T CA -0.511 61.681 62.100 0.152 0.000 0.986 21 T CB 1.690 70.604 68.868 0.077 0.000 1.021 21 T HN 0.601 nan 8.240 nan 0.000 0.458 22 Y N 1.306 121.608 120.300 0.003 0.000 2.287 22 Y HA 0.468 5.018 4.550 -0.001 0.000 0.325 22 Y C 0.514 176.341 175.900 -0.123 0.000 1.139 22 Y CA 0.543 58.555 58.100 -0.147 0.000 1.167 22 Y CB 0.466 38.771 38.460 -0.258 0.000 1.158 22 Y HN 1.040 nan 8.280 nan 0.000 0.434 23 G N 2.977 111.456 108.800 -0.535 0.000 2.609 23 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.288 23 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.288 23 G C 1.189 176.003 174.900 -0.142 0.000 1.211 23 G CA 1.110 45.991 45.100 -0.364 0.000 0.963 23 G HN 1.398 nan 8.290 nan 0.000 0.541 24 S N -0.129 115.540 115.700 -0.052 0.000 2.412 24 S HA 0.369 4.839 4.470 -0.001 0.000 0.223 24 S C 1.438 176.056 174.600 0.030 0.000 1.048 24 S CA 1.240 59.434 58.200 -0.010 0.000 0.954 24 S CB 0.018 63.221 63.200 0.003 0.000 0.840 24 S HN 0.557 nan 8.310 nan 0.000 0.503 25 M N 3.045 122.686 119.600 0.068 0.000 2.217 25 M HA 0.303 4.782 4.480 -0.001 0.000 0.352 25 M C -0.634 175.723 176.300 0.096 0.000 1.376 25 M CA 0.650 56.009 55.300 0.098 0.000 1.107 25 M CB 0.314 32.998 32.600 0.141 0.000 1.723 25 M HN 0.147 nan 8.290 nan 0.000 0.461 26 T N 6.028 120.636 114.554 0.089 0.000 2.756 26 T HA 0.621 4.971 4.350 -0.001 0.000 0.290 26 T C -0.040 174.716 174.700 0.094 0.000 0.985 26 T CA -0.628 61.524 62.100 0.087 0.000 0.955 26 T CB 0.578 69.491 68.868 0.076 0.000 0.930 26 T HN 0.510 nan 8.240 nan 0.000 0.451 27 L N 2.279 123.546 121.223 0.075 0.000 2.307 27 L HA 0.799 5.138 4.340 -0.001 0.000 0.252 27 L C -0.311 176.573 176.870 0.023 0.000 1.191 27 L CA -1.059 53.813 54.840 0.054 0.000 1.206 27 L CB 0.420 42.507 42.059 0.046 0.000 1.687 27 L HN 0.234 nan 8.230 nan 0.000 0.520 28 N N -0.778 117.920 118.700 -0.004 0.000 2.319 28 N HA 0.746 5.485 4.740 -0.001 0.000 0.305 28 N C -0.829 174.673 175.510 -0.013 0.000 1.103 28 N CA -0.087 52.961 53.050 -0.003 0.000 0.815 28 N CB 2.183 40.665 38.487 -0.008 0.000 1.288 28 N HN 1.001 nan 8.380 nan 0.000 0.493 29 G N -0.153 108.651 108.800 0.006 0.000 2.733 29 G HA2 0.589 4.548 3.960 -0.001 0.000 0.288 29 G HA3 0.589 4.548 3.960 -0.001 0.000 0.288 29 G C -1.700 173.237 174.900 0.061 0.000 1.373 29 G CA -0.400 44.712 45.100 0.020 0.000 0.895 29 G HN 0.374 nan 8.290 nan 0.000 0.479 30 L N 0.158 121.442 121.223 0.102 0.000 2.325 30 L HA 0.767 5.107 4.340 -0.001 0.000 0.281 30 L C -1.558 175.424 176.870 0.187 0.000 1.004 30 L CA -0.950 53.922 54.840 0.053 0.000 0.823 30 L CB 1.501 43.484 42.059 -0.126 0.000 1.236 30 L HN 0.565 nan 8.230 nan 0.000 0.415 31 W N 7.813 129.081 121.300 -0.054 0.000 2.294 31 W HA 0.673 5.332 4.660 -0.000 0.000 0.314 31 W C -1.984 174.495 176.519 -0.067 0.000 1.044 31 W CA -1.332 55.998 57.345 -0.024 0.000 1.284 31 W CB 0.825 30.279 29.460 -0.011 0.000 1.231 31 W HN 0.405 nan 8.180 nan 0.000 0.419 32 L N 7.772 129.028 121.223 0.054 0.000 2.436 32 L HA 0.281 4.620 4.340 -0.001 0.000 0.268 32 L C 0.323 177.175 176.870 -0.030 0.000 0.974 32 L CA -0.878 53.848 54.840 -0.189 0.000 0.826 32 L CB 2.029 43.806 42.059 -0.470 0.000 1.291 32 L HN 0.420 nan 8.230 nan 0.000 0.406 33 D N 1.638 121.990 120.400 -0.080 0.000 3.417 33 D HA -0.281 4.358 4.640 -0.001 0.000 0.163 33 D C 0.350 176.684 176.300 0.057 0.000 1.070 33 D CA 1.992 55.990 54.000 -0.004 0.000 1.047 33 D CB -0.305 40.555 40.800 0.100 0.000 0.514 33 D HN 0.940 nan 8.370 nan 0.000 0.532 34 D N 0.592 121.081 120.400 0.148 0.000 2.463 34 D HA 0.090 4.729 4.640 -0.001 0.000 0.224 34 D C -0.190 176.230 176.300 0.201 0.000 1.174 34 D CA 0.013 54.152 54.000 0.232 0.000 0.829 34 D CB 0.134 41.021 40.800 0.145 0.000 0.993 34 D HN 0.027 nan 8.370 nan 0.000 0.497 35 K N 0.731 121.260 120.400 0.215 0.000 2.221 35 K HA 0.425 4.744 4.320 -0.001 0.000 0.258 35 K C -0.579 176.107 176.600 0.143 0.000 0.944 35 K CA -1.059 55.271 56.287 0.072 0.000 0.823 35 K CB 2.826 35.339 32.500 0.020 0.000 1.113 35 K HN 0.058 nan 8.250 nan 0.000 0.431 36 V N 3.368 123.245 119.914 -0.062 0.000 2.417 36 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 36 V C -1.326 174.658 176.094 -0.182 0.000 1.024 36 V CA -0.569 61.717 62.300 -0.024 0.000 0.861 36 V CB 0.439 32.216 31.823 -0.076 0.000 0.985 36 V HN 0.596 nan 8.190 nan 0.000 0.436 37 Y N 5.484 125.775 120.300 -0.014 0.000 2.334 37 Y HA 0.753 5.303 4.550 -0.001 0.000 0.328 37 Y C 0.684 176.529 175.900 -0.093 0.000 1.130 37 Y CA 0.014 58.095 58.100 -0.033 0.000 1.163 37 Y CB 1.622 40.140 38.460 0.097 0.000 1.207 37 Y HN 1.110 nan 8.280 nan 0.000 0.471 38 C N 1.495 120.768 119.300 -0.045 0.000 3.312 38 C HA 0.590 5.050 4.460 -0.001 0.000 0.332 38 C C -3.133 171.712 174.990 -0.241 0.000 1.340 38 C CA -2.595 56.341 59.018 -0.137 0.000 1.265 38 C CB 1.507 29.169 27.740 -0.132 0.000 1.563 38 C HN 0.504 nan 8.230 nan 0.000 0.471 39 P HA 0.227 nan 4.420 nan 0.000 0.268 39 P C 0.750 177.807 177.300 -0.406 0.000 1.204 39 P CA 0.093 62.912 63.100 -0.468 0.000 0.768 39 P CB 0.454 31.664 31.700 -0.816 0.000 0.842 40 R N 3.240 123.557 120.500 -0.304 0.000 2.189 40 R HA -0.184 4.156 4.340 -0.001 0.000 0.223 40 R C 1.395 177.680 176.300 -0.024 0.000 1.092 40 R CA 1.631 57.624 56.100 -0.179 0.000 0.989 40 R CB -1.293 28.876 30.300 -0.217 0.000 0.876 40 R HN 0.560 nan 8.270 nan 0.000 0.457 41 H N -0.331 118.783 119.070 0.073 0.000 2.568 41 H HA 0.003 4.558 4.556 -0.001 0.000 0.281 41 H C 1.695 177.101 175.328 0.130 0.000 1.028 41 H CA 0.746 56.925 56.048 0.219 0.000 1.199 41 H CB -0.301 29.585 29.762 0.206 0.000 1.352 41 H HN 0.087 nan 8.280 nan 0.000 0.605 42 V N 1.572 121.478 119.914 -0.013 0.000 2.867 42 V HA -0.166 3.953 4.120 -0.001 0.000 0.260 42 V C 1.881 178.061 176.094 0.142 0.000 1.099 42 V CA 1.687 64.029 62.300 0.070 0.000 1.122 42 V CB -0.651 31.194 31.823 0.037 0.000 0.708 42 V HN 0.788 nan 8.190 nan 0.000 0.490 43 I N -2.451 118.172 120.570 0.089 0.000 3.793 43 I HA 0.192 4.362 4.170 -0.001 0.000 0.315 43 I C 0.793 176.977 176.117 0.111 0.000 1.275 43 I CA -0.368 60.948 61.300 0.026 0.000 1.214 43 I CB -0.789 37.053 38.000 -0.263 0.000 1.018 43 I HN 0.143 nan 8.210 nan 0.000 0.439 44 C N 2.147 121.521 119.300 0.124 0.000 2.459 44 C HA 0.567 5.026 4.460 -0.001 0.000 0.374 44 C C 1.232 176.269 174.990 0.079 0.000 1.241 44 C CA -0.442 58.618 59.018 0.071 0.000 2.352 44 C CB 0.829 28.602 27.740 0.055 0.000 2.490 44 C HN 0.648 nan 8.230 nan 0.000 0.583 45 S N 0.930 116.653 115.700 0.038 0.000 2.722 45 S HA 0.329 4.799 4.470 -0.001 0.000 0.292 45 S C 1.000 175.609 174.600 0.014 0.000 1.135 45 S CA -0.121 58.095 58.200 0.027 0.000 1.003 45 S CB 1.226 64.430 63.200 0.007 0.000 1.067 45 S HN 0.771 nan 8.310 nan 0.000 0.546 46 S N 1.280 116.988 115.700 0.013 0.000 2.393 46 S HA -0.254 4.216 4.470 -0.001 0.000 0.235 46 S C 2.141 176.736 174.600 -0.008 0.000 1.061 46 S CA 2.382 60.584 58.200 0.004 0.000 1.129 46 S CB -1.196 62.007 63.200 0.006 0.000 1.011 46 S HN 0.938 nan 8.310 nan 0.000 0.436 47 S N 1.802 117.496 115.700 -0.010 0.000 2.434 47 S HA -0.311 4.158 4.470 -0.001 0.000 0.250 47 S C 1.218 175.802 174.600 -0.027 0.000 1.102 47 S CA 2.545 60.734 58.200 -0.017 0.000 1.104 47 S CB -0.839 62.350 63.200 -0.017 0.000 0.957 47 S HN 0.905 nan 8.310 nan 0.000 0.456 48 N N -0.175 118.504 118.700 -0.036 0.000 2.197 48 N HA 0.208 4.947 4.740 -0.001 0.000 0.201 48 N C 1.378 176.846 175.510 -0.070 0.000 1.148 48 N CA 0.537 53.551 53.050 -0.060 0.000 0.883 48 N CB -0.560 37.879 38.487 -0.080 0.000 1.012 48 N HN 0.530 nan 8.380 nan 0.000 0.507 49 M N 0.205 119.778 119.600 -0.045 0.000 2.521 49 M HA -0.105 4.375 4.480 -0.001 0.000 0.260 49 M C 0.403 176.679 176.300 -0.039 0.000 1.068 49 M CA 1.434 56.712 55.300 -0.037 0.000 1.060 49 M CB -0.326 32.267 32.600 -0.013 0.000 1.398 49 M HN 0.264 nan 8.290 nan 0.000 0.473 50 N N 0.401 119.078 118.700 -0.038 0.000 2.143 50 N HA -0.066 4.674 4.740 -0.001 0.000 0.190 50 N C -0.199 175.291 175.510 -0.034 0.000 1.058 50 N CA 1.156 54.187 53.050 -0.031 0.000 0.860 50 N CB 0.075 38.548 38.487 -0.024 0.000 1.044 50 N HN 0.433 nan 8.380 nan 0.000 0.445 51 E N 1.861 122.034 120.200 -0.044 0.000 2.063 51 E HA 0.337 4.687 4.350 -0.001 0.000 0.265 51 E C -2.690 173.841 176.600 -0.114 0.000 0.919 51 E CA -2.084 54.283 56.400 -0.055 0.000 0.756 51 E CB 1.317 30.996 29.700 -0.035 0.000 1.120 51 E HN 0.172 nan 8.360 nan 0.000 0.414 52 P HA 0.206 nan 4.420 nan 0.000 0.288 52 P C -0.609 176.421 177.300 -0.450 0.000 1.267 52 P CA -0.466 62.399 63.100 -0.392 0.000 0.815 52 P CB 0.854 32.150 31.700 -0.673 0.000 0.989 53 D N 1.769 121.980 120.400 -0.315 0.000 2.393 53 D HA 0.087 4.726 4.640 -0.001 0.000 0.232 53 D C 0.291 176.471 176.300 -0.200 0.000 1.192 53 D CA -0.076 53.806 54.000 -0.196 0.000 0.882 53 D CB 0.308 41.054 40.800 -0.090 0.000 1.038 53 D HN 0.257 nan 8.370 nan 0.000 0.499 54 Y N 1.509 121.814 120.300 0.009 0.000 2.138 54 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 54 Y C 2.727 178.629 175.900 0.003 0.000 1.115 54 Y CA 1.241 59.345 58.100 0.007 0.000 1.105 54 Y CB -0.802 37.667 38.460 0.014 0.000 1.004 54 Y HN 0.436 nan 8.280 nan 0.000 0.494 55 S N 0.117 115.917 115.700 0.167 0.000 2.413 55 S HA -0.322 4.148 4.470 -0.001 0.000 0.237 55 S C 2.061 176.697 174.600 0.060 0.000 1.044 55 S CA 1.351 59.607 58.200 0.094 0.000 1.024 55 S CB -0.966 62.275 63.200 0.069 0.000 0.829 55 S HN 0.401 nan 8.310 nan 0.000 0.475 56 A N 0.931 123.774 122.820 0.039 0.000 1.984 56 A HA 0.367 4.686 4.320 -0.001 0.000 0.214 56 A C 2.107 179.696 177.584 0.009 0.000 1.173 56 A CA 0.529 52.576 52.037 0.017 0.000 0.673 56 A CB -0.428 18.571 19.000 -0.002 0.000 0.830 56 A HN 0.430 nan 8.150 nan 0.000 0.453 57 L N -0.073 121.151 121.223 0.001 0.000 2.141 57 L HA -0.031 4.309 4.340 -0.001 0.000 0.209 57 L C 2.306 179.169 176.870 -0.012 0.000 1.094 57 L CA 1.198 56.032 54.840 -0.010 0.000 0.763 57 L CB -1.176 40.869 42.059 -0.023 0.000 0.908 57 L HN 0.399 nan 8.230 nan 0.000 0.437 58 L N -1.421 119.813 121.223 0.018 0.000 2.079 58 L HA -0.326 4.014 4.340 -0.001 0.000 0.210 58 L C 2.569 179.463 176.870 0.040 0.000 1.081 58 L CA 1.290 56.145 54.840 0.024 0.000 0.752 58 L CB -0.254 41.852 42.059 0.079 0.000 0.896 58 L HN 0.362 nan 8.230 nan 0.000 0.433 59 C N -0.884 118.442 119.300 0.042 0.000 2.435 59 C HA -0.105 4.355 4.460 -0.001 0.000 0.279 59 C C 2.662 177.680 174.990 0.046 0.000 1.321 59 C CA 0.385 59.434 59.018 0.051 0.000 1.752 59 C CB -0.984 26.778 27.740 0.038 0.000 1.959 59 C HN 0.414 nan 8.230 nan 0.000 0.500 60 R N 0.308 120.825 120.500 0.027 0.000 2.299 60 R HA 0.072 4.412 4.340 -0.001 0.000 0.197 60 R C 0.342 176.667 176.300 0.042 0.000 0.971 60 R CA 0.188 56.307 56.100 0.031 0.000 1.030 60 R CB -0.066 30.250 30.300 0.028 0.000 0.932 60 R HN 0.308 nan 8.270 nan 0.000 0.477 61 V N 2.986 122.900 119.914 0.001 0.000 2.434 61 V HA -0.040 4.079 4.120 -0.001 0.000 0.281 61 V C 0.643 176.746 176.094 0.014 0.000 1.005 61 V CA 0.531 62.780 62.300 -0.084 0.000 1.089 61 V CB 0.586 32.179 31.823 -0.384 0.000 0.978 61 V HN 0.261 nan 8.190 nan 0.000 0.474 62 T N 4.412 118.998 114.554 0.053 0.000 2.771 62 T HA 0.458 4.808 4.350 -0.001 0.000 0.281 62 T C 1.147 175.898 174.700 0.086 0.000 0.982 62 T CA -0.871 61.278 62.100 0.082 0.000 0.978 62 T CB 1.252 70.152 68.868 0.053 0.000 0.930 62 T HN 0.208 nan 8.240 nan 0.000 0.447 63 L N 3.475 124.815 121.223 0.194 0.000 2.026 63 L HA -0.219 4.121 4.340 -0.001 0.000 0.231 63 L C 2.866 179.861 176.870 0.209 0.000 1.095 63 L CA 2.743 57.758 54.840 0.292 0.000 0.810 63 L CB -2.022 40.202 42.059 0.275 0.000 0.909 63 L HN 0.957 nan 8.230 nan 0.000 0.444 64 G N -0.313 108.555 108.800 0.113 0.000 2.499 64 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.221 64 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.221 64 G C 1.131 176.038 174.900 0.011 0.000 1.109 64 G CA 0.967 46.105 45.100 0.063 0.000 0.749 64 G HN 0.514 nan 8.290 nan 0.000 0.568 65 D N -0.012 120.351 120.400 -0.061 0.000 2.269 65 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 65 D C 0.438 176.630 176.300 -0.179 0.000 0.963 65 D CA 0.152 54.002 54.000 -0.249 0.000 0.864 65 D CB -0.066 40.383 40.800 -0.583 0.000 0.936 65 D HN 0.221 nan 8.370 nan 0.000 0.505 66 F N 1.405 121.438 119.950 0.139 0.000 2.563 66 F HA 0.113 4.640 4.527 -0.000 0.000 0.363 66 F C 1.035 176.846 175.800 0.018 0.000 1.123 66 F CA 0.346 58.411 58.000 0.107 0.000 1.307 66 F CB 0.709 39.743 39.000 0.057 0.000 1.115 66 F HN -0.399 nan 8.300 nan 0.000 0.592 67 T N 5.125 119.835 114.554 0.259 0.000 3.050 67 T HA 0.528 4.878 4.350 -0.001 0.000 0.310 67 T C -0.595 174.140 174.700 0.059 0.000 0.978 67 T CA -0.434 61.728 62.100 0.103 0.000 1.013 67 T CB 0.413 69.314 68.868 0.056 0.000 1.000 67 T HN 0.296 nan 8.240 nan 0.000 0.447 68 I N 4.308 124.870 120.570 -0.014 0.000 2.439 68 I HA 0.417 4.587 4.170 -0.001 0.000 0.283 68 I C -0.460 175.583 176.117 -0.124 0.000 1.023 68 I CA -0.798 60.448 61.300 -0.090 0.000 1.100 68 I CB 1.441 39.332 38.000 -0.181 0.000 1.238 68 I HN 0.298 nan 8.210 nan 0.000 0.445 69 M N 4.341 123.889 119.600 -0.086 0.000 2.238 69 M HA 0.289 4.769 4.480 -0.001 0.000 0.350 69 M C 0.060 176.310 176.300 -0.084 0.000 1.138 69 M CA -0.279 54.979 55.300 -0.071 0.000 1.040 69 M CB 1.357 33.946 32.600 -0.019 0.000 1.639 69 M HN 0.459 nan 8.290 nan 0.000 0.451 70 S N 2.652 118.298 115.700 -0.090 0.000 2.577 70 S HA 0.639 5.108 4.470 -0.001 0.000 0.294 70 S C 0.648 175.280 174.600 0.054 0.000 1.161 70 S CA 0.441 58.639 58.200 -0.004 0.000 1.143 70 S CB -0.006 63.178 63.200 -0.027 0.000 0.991 70 S HN 1.110 nan 8.310 nan 0.000 0.475 71 G N 5.712 114.546 108.800 0.057 0.000 2.583 71 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.292 71 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.292 71 G C 0.672 175.594 174.900 0.036 0.000 1.203 71 G CA 0.333 45.464 45.100 0.051 0.000 0.987 71 G HN 0.871 nan 8.290 nan 0.000 0.554 72 R N 0.505 121.027 120.500 0.037 0.000 2.310 72 R HA 0.297 4.636 4.340 -0.001 0.000 0.202 72 R C 1.613 177.926 176.300 0.022 0.000 0.933 72 R CA 0.528 56.644 56.100 0.027 0.000 1.054 72 R CB -0.307 30.009 30.300 0.028 0.000 0.985 72 R HN 0.587 nan 8.270 nan 0.000 0.489 73 M N 1.256 120.872 119.600 0.026 0.000 2.163 73 M HA 0.093 4.573 4.480 -0.001 0.000 0.305 73 M C -0.496 175.786 176.300 -0.031 0.000 1.166 73 M CA 0.259 55.568 55.300 0.014 0.000 1.132 73 M CB 1.102 33.730 32.600 0.046 0.000 1.413 73 M HN 0.066 nan 8.290 nan 0.000 0.478 74 S N 3.456 119.127 115.700 -0.048 0.000 2.673 74 S HA 0.462 4.932 4.470 -0.001 0.000 0.256 74 S C -1.070 173.475 174.600 -0.092 0.000 1.141 74 S CA -0.837 57.323 58.200 -0.066 0.000 1.109 74 S CB 0.342 63.525 63.200 -0.028 0.000 1.101 74 S HN 0.661 nan 8.310 nan 0.000 0.471 75 L N 2.936 124.056 121.223 -0.171 0.000 2.439 75 L HA 0.499 4.839 4.340 -0.001 0.000 0.261 75 L C 0.621 177.429 176.870 -0.104 0.000 1.153 75 L CA -0.554 54.172 54.840 -0.190 0.000 0.808 75 L CB 0.876 42.701 42.059 -0.390 0.000 1.126 75 L HN 0.434 nan 8.230 nan 0.000 0.460 76 T N 1.464 115.979 114.554 -0.065 0.000 2.758 76 T HA 0.239 4.588 4.350 -0.001 0.000 0.285 76 T C -0.401 174.287 174.700 -0.020 0.000 0.981 76 T CA -0.306 61.783 62.100 -0.020 0.000 0.965 76 T CB 1.469 70.338 68.868 0.002 0.000 0.927 76 T HN 0.363 nan 8.240 nan 0.000 0.448 77 V N 6.763 126.678 119.914 0.002 0.000 2.427 77 V HA 0.195 4.315 4.120 -0.001 0.000 0.268 77 V C 0.979 177.100 176.094 0.046 0.000 1.046 77 V CA 0.245 62.546 62.300 0.002 0.000 0.970 77 V CB 0.235 32.050 31.823 -0.015 0.000 1.001 77 V HN 0.795 nan 8.190 nan 0.000 0.476 78 V N 5.639 125.566 119.914 0.022 0.000 2.231 78 V HA 0.040 4.159 4.120 -0.001 0.000 0.240 78 V C 1.280 177.393 176.094 0.031 0.000 1.039 78 V CA 1.908 64.224 62.300 0.025 0.000 0.998 78 V CB -0.190 31.638 31.823 0.009 0.000 0.639 78 V HN 1.055 nan 8.190 nan 0.000 0.451 79 S N -0.639 115.062 115.700 0.001 0.000 2.851 79 S HA 0.750 5.219 4.470 -0.001 0.000 0.317 79 S C -1.152 173.446 174.600 -0.003 0.000 1.144 79 S CA -0.520 57.649 58.200 -0.051 0.000 0.862 79 S CB 2.085 65.202 63.200 -0.138 0.000 1.259 79 S HN 0.575 nan 8.310 nan 0.000 0.564 80 Y N -0.961 119.297 120.300 -0.070 0.000 2.521 80 Y HA 0.717 5.267 4.550 -0.001 0.000 0.332 80 Y C -1.209 174.639 175.900 -0.087 0.000 1.121 80 Y CA -1.001 57.028 58.100 -0.119 0.000 1.037 80 Y CB 0.714 39.099 38.460 -0.126 0.000 1.330 80 Y HN 1.018 nan 8.280 nan 0.000 0.452 81 Q N 3.807 123.628 119.800 0.034 0.000 2.421 81 Q HA 0.610 4.950 4.340 -0.001 0.000 0.280 81 Q C -1.592 174.421 176.000 0.021 0.000 1.085 81 Q CA -1.288 54.530 55.803 0.025 0.000 0.807 81 Q CB 3.206 31.915 28.738 -0.049 0.000 1.405 81 Q HN 0.939 nan 8.270 nan 0.000 0.419 82 M N 2.485 122.103 119.600 0.029 0.000 2.084 82 M HA 0.259 4.738 4.480 -0.001 0.000 0.351 82 M C -1.301 174.974 176.300 -0.042 0.000 1.240 82 M CA -0.111 55.179 55.300 -0.015 0.000 1.083 82 M CB 1.101 33.703 32.600 0.004 0.000 1.593 82 M HN 0.807 nan 8.290 nan 0.000 0.463 83 Q N 4.560 124.317 119.800 -0.072 0.000 2.339 83 Q HA 0.479 4.818 4.340 -0.001 0.000 0.268 83 Q C 0.582 176.519 176.000 -0.105 0.000 1.027 83 Q CA 0.295 56.056 55.803 -0.071 0.000 0.759 83 Q CB 1.556 30.261 28.738 -0.055 0.000 1.244 83 Q HN 1.056 nan 8.270 nan 0.000 0.464 84 G N 2.309 111.053 108.800 -0.093 0.000 2.699 84 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.347 84 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.347 84 G C 0.565 175.374 174.900 -0.152 0.000 1.225 84 G CA 0.771 45.808 45.100 -0.105 0.000 0.973 84 G HN 0.727 nan 8.290 nan 0.000 0.551 85 C N 2.403 121.591 119.300 -0.186 0.000 2.780 85 C HA 0.498 4.958 4.460 -0.001 0.000 0.287 85 C C 0.836 175.654 174.990 -0.288 0.000 1.288 85 C CA 0.400 59.273 59.018 -0.241 0.000 1.713 85 C CB -1.615 26.029 27.740 -0.160 0.000 1.955 85 C HN 0.724 nan 8.230 nan 0.000 0.613 86 Q N 0.187 119.833 119.800 -0.257 0.000 2.351 86 Q HA 0.726 5.066 4.340 -0.001 0.000 0.273 86 Q C -1.204 174.686 176.000 -0.183 0.000 1.077 86 Q CA -0.672 54.987 55.803 -0.241 0.000 0.843 86 Q CB 1.352 29.952 28.738 -0.230 0.000 1.367 86 Q HN 0.317 nan 8.270 nan 0.000 0.449 87 L N 1.582 122.695 121.223 -0.183 0.000 2.312 87 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 87 L C -0.727 176.010 176.870 -0.222 0.000 1.070 87 L CA -1.160 53.578 54.840 -0.171 0.000 0.805 87 L CB 1.722 43.665 42.059 -0.194 0.000 1.174 87 L HN 0.500 nan 8.230 nan 0.000 0.434 88 V N 5.004 124.781 119.914 -0.229 0.000 2.304 88 V HA 0.331 4.451 4.120 -0.001 0.000 0.278 88 V C -0.136 175.793 176.094 -0.274 0.000 1.018 88 V CA -0.439 61.638 62.300 -0.372 0.000 0.814 88 V CB 1.311 32.914 31.823 -0.367 0.000 1.021 88 V HN 0.458 nan 8.190 nan 0.000 0.440 89 L N 3.750 124.784 121.223 -0.314 0.000 2.295 89 L HA 0.560 4.900 4.340 -0.001 0.000 0.285 89 L C 0.659 177.416 176.870 -0.188 0.000 1.035 89 L CA -0.023 54.668 54.840 -0.248 0.000 0.806 89 L CB 1.389 43.212 42.059 -0.393 0.000 1.214 89 L HN 0.433 nan 8.230 nan 0.000 0.426 90 T N 2.988 117.476 114.554 -0.111 0.000 2.832 90 T HA 0.474 4.823 4.350 -0.001 0.000 0.296 90 T C 0.148 174.821 174.700 -0.044 0.000 0.968 90 T CA -0.487 61.578 62.100 -0.060 0.000 1.107 90 T CB 1.101 69.945 68.868 -0.039 0.000 0.916 90 T HN 0.458 nan 8.240 nan 0.000 0.517 91 V N 1.048 120.956 119.914 -0.010 0.000 2.994 91 V HA 0.637 4.756 4.120 -0.001 0.000 0.318 91 V C 1.328 177.448 176.094 0.043 0.000 1.085 91 V CA -0.372 61.919 62.300 -0.014 0.000 0.998 91 V CB 1.481 33.250 31.823 -0.091 0.000 1.063 91 V HN 0.844 nan 8.190 nan 0.000 0.447 92 S N 1.838 117.559 115.700 0.035 0.000 2.371 92 S HA 0.017 4.486 4.470 -0.001 0.000 0.224 92 S C 0.911 175.569 174.600 0.096 0.000 1.029 92 S CA 0.924 59.156 58.200 0.054 0.000 0.978 92 S CB -0.503 62.720 63.200 0.039 0.000 0.833 92 S HN 0.854 nan 8.310 nan 0.000 0.466 93 L N 3.109 124.413 121.223 0.136 0.000 2.342 93 L HA 0.438 4.778 4.340 -0.001 0.000 0.285 93 L C 0.010 177.116 176.870 0.394 0.000 1.095 93 L CA -0.293 54.688 54.840 0.236 0.000 0.843 93 L CB 0.347 42.566 42.059 0.267 0.000 1.201 93 L HN 0.360 nan 8.230 nan 0.000 0.445 94 Q N 4.358 124.289 119.800 0.219 0.000 2.286 94 Q HA -0.051 4.288 4.340 -0.001 0.000 0.290 94 Q C 0.026 175.993 176.000 -0.055 0.000 1.049 94 Q CA 0.913 56.782 55.803 0.109 0.000 0.923 94 Q CB 0.162 28.917 28.738 0.027 0.000 1.183 94 Q HN 0.719 nan 8.270 nan 0.000 0.383 95 N N 6.006 124.432 118.700 -0.457 0.000 2.405 95 N HA 0.087 4.827 4.740 -0.001 0.000 0.260 95 N C -1.658 173.503 175.510 -0.582 0.000 1.152 95 N CA -1.427 50.945 53.050 -1.128 0.000 0.948 95 N CB 0.783 38.033 38.487 -2.062 0.000 1.111 95 N HN 0.550 nan 8.380 nan 0.000 0.485 96 P HA -0.156 nan 4.420 nan 0.000 0.219 96 P C -0.133 176.817 177.300 -0.584 0.000 1.146 96 P CA 1.359 64.174 63.100 -0.474 0.000 0.808 96 P CB -0.027 31.355 31.700 -0.529 0.000 0.779 97 Y N -0.406 119.744 120.300 -0.249 0.000 2.571 97 Y HA 0.182 4.731 4.550 -0.001 0.000 0.275 97 Y C 0.788 176.576 175.900 -0.187 0.000 1.179 97 Y CA -0.346 57.647 58.100 -0.177 0.000 1.242 97 Y CB -0.943 37.437 38.460 -0.133 0.000 1.126 97 Y HN -0.233 nan 8.280 nan 0.000 0.524 98 T N 5.015 119.483 114.554 -0.144 0.000 2.708 98 T HA -0.003 4.347 4.350 -0.001 0.000 0.271 98 T C -1.922 172.784 174.700 0.010 0.000 0.985 98 T CA -0.865 61.178 62.100 -0.095 0.000 1.229 98 T CB -0.058 68.753 68.868 -0.095 0.000 0.934 98 T HN 0.150 nan 8.240 nan 0.000 0.522 99 P HA 0.128 nan 4.420 nan 0.000 0.271 99 P C -0.029 177.344 177.300 0.121 0.000 1.244 99 P CA -0.629 62.507 63.100 0.059 0.000 0.793 99 P CB 0.679 32.400 31.700 0.035 0.000 0.984 100 K N 1.195 121.619 120.400 0.040 0.000 2.368 100 K HA 0.170 4.489 4.320 -0.001 0.000 0.282 100 K C -0.834 175.773 176.600 0.012 0.000 1.035 100 K CA -0.130 56.147 56.287 -0.016 0.000 0.973 100 K CB -0.182 32.282 32.500 -0.061 0.000 0.957 100 K HN 0.541 nan 8.250 nan 0.000 0.474 101 Y N -0.401 119.807 120.300 -0.152 0.000 2.609 101 Y HA 0.528 5.078 4.550 -0.001 0.000 0.336 101 Y C -0.932 174.819 175.900 -0.248 0.000 1.129 101 Y CA -0.944 57.033 58.100 -0.204 0.000 1.040 101 Y CB 1.224 39.604 38.460 -0.132 0.000 1.310 101 Y HN 0.702 nan 8.280 nan 0.000 0.460 102 T N -1.290 113.181 114.554 -0.139 0.000 2.773 102 T HA 0.739 5.089 4.350 -0.001 0.000 0.278 102 T C -1.550 173.144 174.700 -0.009 0.000 1.011 102 T CA -0.729 61.248 62.100 -0.205 0.000 1.014 102 T CB 1.665 70.457 68.868 -0.127 0.000 1.293 102 T HN 0.437 nan 8.240 nan 0.000 0.554 103 F N 0.134 120.161 119.950 0.128 0.000 2.458 103 F HA 0.827 5.354 4.527 -0.001 0.000 0.336 103 F C 0.833 176.697 175.800 0.107 0.000 1.114 103 F CA -0.609 57.471 58.000 0.133 0.000 0.987 103 F CB 1.830 40.910 39.000 0.134 0.000 1.130 103 F HN 1.138 nan 8.300 nan 0.000 0.458 104 G N 1.794 110.796 108.800 0.336 0.000 2.870 104 G HA2 0.399 4.359 3.960 -0.001 0.000 0.299 104 G HA3 0.399 4.359 3.960 -0.001 0.000 0.299 104 G C -1.825 173.202 174.900 0.213 0.000 1.324 104 G CA -0.809 44.421 45.100 0.217 0.000 0.808 104 G HN 0.485 nan 8.290 nan 0.000 0.535 105 N N -0.289 118.522 118.700 0.185 0.000 2.397 105 N HA 0.439 5.179 4.740 -0.001 0.000 0.291 105 N C -0.636 175.027 175.510 0.255 0.000 1.065 105 N CA -0.324 52.868 53.050 0.238 0.000 0.884 105 N CB 2.532 41.110 38.487 0.151 0.000 1.551 105 N HN 0.558 nan 8.380 nan 0.000 0.487 106 V N 0.595 120.697 119.914 0.313 0.000 2.743 106 V HA 0.626 4.746 4.120 -0.001 0.000 0.301 106 V C 0.129 176.417 176.094 0.323 0.000 1.057 106 V CA -0.532 61.897 62.300 0.216 0.000 1.006 106 V CB 1.443 33.318 31.823 0.087 0.000 1.024 106 V HN 0.415 nan 8.190 nan 0.000 0.473 107 K N 2.171 122.709 120.400 0.229 0.000 2.185 107 K HA 0.551 4.871 4.320 -0.001 0.000 0.240 107 K C -2.830 173.821 176.600 0.086 0.000 0.983 107 K CA -2.106 54.311 56.287 0.217 0.000 0.873 107 K CB 1.380 33.976 32.500 0.161 0.000 1.118 107 K HN 0.432 nan 8.250 nan 0.000 0.441 108 P HA -0.078 nan 4.420 nan 0.000 0.261 108 P C 0.684 177.975 177.300 -0.015 0.000 1.173 108 P CA 1.250 64.289 63.100 -0.103 0.000 0.760 108 P CB 0.219 31.810 31.700 -0.182 0.000 0.783 109 G N 2.126 110.923 108.800 -0.005 0.000 2.284 109 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.230 109 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.230 109 G C 0.077 174.999 174.900 0.037 0.000 1.021 109 G CA -0.360 44.750 45.100 0.017 0.000 0.619 109 G HN 0.546 nan 8.290 nan 0.000 0.510 110 E N 2.025 122.259 120.200 0.058 0.000 2.414 110 E HA 0.445 4.794 4.350 -0.001 0.000 0.263 110 E C 0.864 177.515 176.600 0.086 0.000 1.000 110 E CA 0.765 57.216 56.400 0.084 0.000 0.914 110 E CB 0.637 30.403 29.700 0.111 0.000 0.948 110 E HN 0.506 nan 8.360 nan 0.000 0.444 111 T N 0.113 114.697 114.554 0.051 0.000 2.950 111 T HA 0.736 5.085 4.350 -0.001 0.000 0.288 111 T C -0.442 174.257 174.700 -0.000 0.000 1.035 111 T CA -0.836 61.191 62.100 -0.121 0.000 1.028 111 T CB 0.737 69.470 68.868 -0.225 0.000 1.109 111 T HN 0.455 nan 8.240 nan 0.000 0.514 112 F N -2.366 117.356 119.950 -0.381 0.000 2.817 112 F HA 0.694 5.220 4.527 -0.001 0.000 0.317 112 F C -1.058 174.469 175.800 -0.455 0.000 1.168 112 F CA -1.271 56.525 58.000 -0.341 0.000 0.911 112 F CB 0.855 39.714 39.000 -0.235 0.000 1.337 112 F HN 0.595 nan 8.300 nan 0.000 0.464 113 T N 1.747 116.090 114.554 -0.351 0.000 2.867 113 T HA 0.648 4.998 4.350 -0.001 0.000 0.282 113 T C -0.842 173.576 174.700 -0.470 0.000 1.000 113 T CA -0.559 61.225 62.100 -0.526 0.000 1.042 113 T CB 1.720 70.211 68.868 -0.628 0.000 0.973 113 T HN 0.558 nan 8.240 nan 0.000 0.465 114 V N 3.899 123.481 119.914 -0.554 0.000 2.435 114 V HA 0.476 4.596 4.120 -0.001 0.000 0.290 114 V C -0.432 175.475 176.094 -0.312 0.000 1.030 114 V CA -0.854 61.196 62.300 -0.417 0.000 0.881 114 V CB 1.612 32.917 31.823 -0.863 0.000 0.983 114 V HN 0.667 nan 8.190 nan 0.000 0.445 115 L N 5.218 126.487 121.223 0.075 0.000 2.277 115 L HA 0.781 5.120 4.340 -0.001 0.000 0.284 115 L C 0.451 177.402 176.870 0.134 0.000 1.028 115 L CA -0.027 54.893 54.840 0.132 0.000 0.835 115 L CB 0.823 43.039 42.059 0.263 0.000 1.215 115 L HN 0.744 nan 8.230 nan 0.000 0.425 116 A N 4.442 127.337 122.820 0.125 0.000 2.409 116 A HA 0.791 5.111 4.320 -0.001 0.000 0.262 116 A C 0.020 177.662 177.584 0.096 0.000 1.113 116 A CA 0.309 52.453 52.037 0.178 0.000 0.790 116 A CB 0.212 19.406 19.000 0.322 0.000 1.046 116 A HN 1.019 nan 8.150 nan 0.000 0.496 117 A N 1.799 124.553 122.820 -0.110 0.000 2.527 117 A HA 0.840 5.160 4.320 -0.001 0.000 0.293 117 A C -1.555 175.709 177.584 -0.534 0.000 1.117 117 A CA -0.475 51.501 52.037 -0.101 0.000 0.723 117 A CB 1.100 20.100 19.000 -0.000 0.000 1.313 117 A HN 0.856 nan 8.150 nan 0.000 0.411 118 Y N 0.733 121.105 120.300 0.121 0.000 2.362 118 Y HA 0.408 4.958 4.550 -0.001 0.000 0.326 118 Y C 0.614 176.566 175.900 0.086 0.000 1.083 118 Y CA -0.611 57.555 58.100 0.109 0.000 1.073 118 Y CB 1.868 40.388 38.460 0.100 0.000 1.211 118 Y HN 0.870 nan 8.280 nan 0.000 0.433 119 N N 2.430 121.228 118.700 0.164 0.000 2.776 119 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 119 N C 0.880 176.446 175.510 0.093 0.000 1.111 119 N CA 1.361 54.487 53.050 0.127 0.000 0.711 119 N CB -0.715 37.859 38.487 0.146 0.000 1.065 119 N HN 1.338 nan 8.380 nan 0.000 0.556 120 G N 0.043 108.887 108.800 0.073 0.000 2.176 120 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.253 120 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.253 120 G C -0.000 174.945 174.900 0.076 0.000 0.979 120 G CA 0.685 45.821 45.100 0.061 0.000 0.641 120 G HN 0.616 nan 8.290 nan 0.000 0.530 121 R N 1.041 121.601 120.500 0.101 0.000 2.320 121 R HA 0.535 4.875 4.340 -0.001 0.000 0.319 121 R C -2.699 173.685 176.300 0.140 0.000 0.969 121 R CA -2.072 54.095 56.100 0.112 0.000 0.857 121 R CB 1.483 31.854 30.300 0.120 0.000 1.160 121 R HN 0.052 nan 8.270 nan 0.000 0.491 122 P HA 0.024 nan 4.420 nan 0.000 0.266 122 P C -0.610 176.786 177.300 0.160 0.000 1.195 122 P CA 0.071 63.249 63.100 0.131 0.000 0.768 122 P CB 1.266 33.028 31.700 0.103 0.000 0.838 123 Q N 1.133 121.054 119.800 0.202 0.000 2.577 123 Q HA 0.374 4.714 4.340 -0.001 0.000 0.242 123 Q C 0.539 176.647 176.000 0.180 0.000 0.818 123 Q CA 0.804 56.737 55.803 0.218 0.000 0.962 123 Q CB 0.623 29.576 28.738 0.358 0.000 1.272 123 Q HN 0.611 nan 8.270 nan 0.000 0.593 124 G N -0.906 108.016 108.800 0.204 0.000 2.663 124 G HA2 0.765 4.725 3.960 -0.001 0.000 0.299 124 G HA3 0.765 4.725 3.960 -0.001 0.000 0.299 124 G C -1.798 173.213 174.900 0.186 0.000 1.372 124 G CA -0.210 44.998 45.100 0.180 0.000 0.781 124 G HN 0.265 nan 8.290 nan 0.000 0.491 125 A N -0.955 121.972 122.820 0.179 0.000 2.572 125 A HA 0.955 5.274 4.320 -0.001 0.000 0.295 125 A C -1.243 176.430 177.584 0.148 0.000 1.072 125 A CA -0.633 51.449 52.037 0.074 0.000 0.691 125 A CB 1.266 20.306 19.000 0.068 0.000 1.291 125 A HN 2.007 nan 8.150 nan 0.000 0.404 126 F N -0.618 119.305 119.950 -0.045 0.000 2.686 126 F HA 0.680 5.207 4.527 -0.001 0.000 0.311 126 F C -0.626 175.115 175.800 -0.099 0.000 1.128 126 F CA -0.838 57.117 58.000 -0.074 0.000 0.946 126 F CB 1.219 40.141 39.000 -0.131 0.000 1.336 126 F HN 0.755 nan 8.300 nan 0.000 0.457 127 H N 2.037 121.117 119.070 0.018 0.000 2.467 127 H HA 0.722 5.278 4.556 -0.001 0.000 0.326 127 H C -1.224 174.014 175.328 -0.150 0.000 1.094 127 H CA -0.336 55.629 56.048 -0.140 0.000 1.253 127 H CB 1.652 31.364 29.762 -0.082 0.000 1.439 127 H HN 0.870 nan 8.280 nan 0.000 0.479 128 V N 2.444 121.948 119.914 -0.684 0.000 3.141 128 V HA 0.652 4.772 4.120 -0.001 0.000 0.312 128 V C -0.485 175.186 176.094 -0.705 0.000 1.157 128 V CA -0.837 61.116 62.300 -0.577 0.000 1.041 128 V CB 1.891 33.366 31.823 -0.580 0.000 1.071 128 V HN 0.774 nan 8.190 nan 0.000 0.441 129 T N 3.119 117.443 114.554 -0.382 0.000 2.824 129 T HA 0.559 4.909 4.350 -0.001 0.000 0.282 129 T C -0.405 174.205 174.700 -0.149 0.000 0.993 129 T CA -0.237 61.728 62.100 -0.225 0.000 0.967 129 T CB 1.324 70.132 68.868 -0.099 0.000 0.960 129 T HN 0.917 nan 8.240 nan 0.000 0.441 130 M N 4.102 123.677 119.600 -0.042 0.000 2.217 130 M HA 0.268 4.748 4.480 -0.001 0.000 0.352 130 M C 0.131 176.407 176.300 -0.040 0.000 1.376 130 M CA -0.162 55.141 55.300 0.005 0.000 1.107 130 M CB -0.040 32.594 32.600 0.056 0.000 1.723 130 M HN 0.408 nan 8.290 nan 0.000 0.461 131 R N 2.805 123.284 120.500 -0.035 0.000 2.549 131 R HA 0.344 4.684 4.340 -0.001 0.000 0.267 131 R C 1.109 177.342 176.300 -0.112 0.000 1.045 131 R CA -0.446 55.629 56.100 -0.041 0.000 1.115 131 R CB 0.433 30.733 30.300 -0.000 0.000 1.121 131 R HN 0.825 nan 8.270 nan 0.000 0.543 132 S N 0.859 116.519 115.700 -0.066 0.000 2.392 132 S HA -0.163 4.306 4.470 -0.001 0.000 0.232 132 S C 1.629 176.185 174.600 -0.074 0.000 1.041 132 S CA 2.169 60.322 58.200 -0.078 0.000 1.026 132 S CB -0.154 63.132 63.200 0.144 0.000 0.845 132 S HN 0.732 nan 8.310 nan 0.000 0.465 133 S N -0.408 115.326 115.700 0.057 0.000 2.607 133 S HA 0.071 4.541 4.470 -0.001 0.000 0.224 133 S C 0.337 175.175 174.600 0.396 0.000 0.969 133 S CA -0.017 58.307 58.200 0.207 0.000 0.927 133 S CB -0.798 62.517 63.200 0.192 0.000 0.772 133 S HN 0.569 nan 8.310 nan 0.000 0.533 134 Y N 1.741 122.201 120.300 0.265 0.000 3.589 134 Y HA -0.277 4.273 4.550 -0.001 0.000 0.218 134 Y C 0.771 176.893 175.900 0.370 0.000 1.234 134 Y CA 0.660 58.960 58.100 0.332 0.000 1.576 134 Y CB -2.326 36.385 38.460 0.418 0.000 1.487 134 Y HN 0.661 nan 8.280 nan 0.000 0.616 135 T N -1.470 113.270 114.554 0.310 0.000 2.916 135 T HA 0.857 5.206 4.350 -0.001 0.000 0.292 135 T C -0.153 174.631 174.700 0.139 0.000 1.064 135 T CA -0.441 61.786 62.100 0.212 0.000 1.011 135 T CB 2.630 71.563 68.868 0.109 0.000 1.152 135 T HN 0.497 nan 8.240 nan 0.000 0.510 136 I N -1.642 119.025 120.570 0.162 0.000 2.846 136 I HA 0.654 4.823 4.170 -0.001 0.000 0.307 136 I C -0.713 175.496 176.117 0.155 0.000 1.053 136 I CA -1.455 59.902 61.300 0.095 0.000 1.050 136 I CB 2.127 40.125 38.000 -0.003 0.000 1.239 136 I HN 0.528 nan 8.210 nan 0.000 0.439 137 K N 3.560 124.006 120.400 0.078 0.000 2.231 137 K HA 0.445 4.765 4.320 -0.001 0.000 0.255 137 K C 0.067 176.698 176.600 0.051 0.000 1.108 137 K CA -0.295 56.039 56.287 0.079 0.000 0.997 137 K CB 1.043 33.536 32.500 -0.012 0.000 1.549 137 K HN 0.884 nan 8.250 nan 0.000 0.419 138 G N 0.096 109.012 108.800 0.194 0.000 2.671 138 G HA2 0.269 4.229 3.960 -0.001 0.000 0.275 138 G HA3 0.269 4.229 3.960 -0.001 0.000 0.275 138 G C -0.970 173.516 174.900 -0.690 0.000 1.368 138 G CA -0.484 44.397 45.100 -0.364 0.000 1.044 138 G HN 0.292 nan 8.290 nan 0.000 0.543 139 S N -0.602 114.262 115.700 -1.393 0.000 2.745 139 S HA 0.668 5.138 4.470 -0.001 0.000 0.283 139 S C -1.757 172.369 174.600 -0.791 0.000 1.170 139 S CA -0.635 57.055 58.200 -0.849 0.000 1.119 139 S CB -0.184 62.520 63.200 -0.826 0.000 1.035 139 S HN 0.291 nan 8.310 nan 0.000 0.483 140 F N 4.291 124.117 119.950 -0.206 0.000 2.557 140 F HA 0.567 5.094 4.527 -0.001 0.000 0.316 140 F C -0.125 175.747 175.800 0.121 0.000 1.141 140 F CA -0.781 57.169 58.000 -0.083 0.000 0.922 140 F CB 1.531 40.296 39.000 -0.391 0.000 1.194 140 F HN 0.357 nan 8.300 nan 0.000 0.443 141 L N 1.078 122.586 121.223 0.475 0.000 2.376 141 L HA 0.581 4.921 4.340 -0.001 0.000 0.267 141 L C -0.195 176.915 176.870 0.400 0.000 1.035 141 L CA -1.113 53.940 54.840 0.355 0.000 0.800 141 L CB 1.018 43.200 42.059 0.205 0.000 1.290 141 L HN 0.533 nan 8.230 nan 0.000 0.462 142 C N 1.475 120.940 119.300 0.276 0.000 2.550 142 C HA 0.285 4.745 4.460 -0.001 0.000 0.406 142 C C 1.517 176.707 174.990 0.335 0.000 1.366 142 C CA 0.837 60.001 59.018 0.243 0.000 1.712 142 C CB -0.923 26.912 27.740 0.159 0.000 2.613 142 C HN 1.122 nan 8.230 nan 0.000 0.608 143 G N 2.023 110.988 108.800 0.275 0.000 2.176 143 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.253 143 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.253 143 G C 0.869 175.865 174.900 0.160 0.000 0.979 143 G CA 0.679 45.948 45.100 0.282 0.000 0.641 143 G HN 1.246 nan 8.290 nan 0.000 0.530 144 S N -1.071 114.718 115.700 0.149 0.000 2.593 144 S HA 0.319 4.788 4.470 -0.001 0.000 0.217 144 S C 1.208 175.813 174.600 0.009 0.000 0.966 144 S CA 0.544 58.680 58.200 -0.107 0.000 0.914 144 S CB -0.178 63.089 63.200 0.111 0.000 0.776 144 S HN 0.753 nan 8.310 nan 0.000 0.523 145 C N 2.150 121.488 119.300 0.063 0.000 2.662 145 C HA 0.605 5.064 4.460 -0.001 0.000 0.420 145 C C 1.916 176.885 174.990 -0.036 0.000 1.314 145 C CA 0.605 59.634 59.018 0.019 0.000 1.963 145 C CB -0.384 27.404 27.740 0.080 0.000 2.686 145 C HN 0.906 nan 8.230 nan 0.000 0.609 146 G N 2.837 111.587 108.800 -0.084 0.000 2.176 146 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.253 146 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.253 146 G C 0.245 175.152 174.900 0.011 0.000 0.979 146 G CA 0.275 45.328 45.100 -0.078 0.000 0.641 146 G HN 0.783 nan 8.290 nan 0.000 0.530 147 S N -0.080 115.653 115.700 0.056 0.000 2.560 147 S HA 0.452 4.921 4.470 -0.001 0.000 0.284 147 S C 0.628 175.377 174.600 0.248 0.000 1.327 147 S CA 0.298 58.586 58.200 0.148 0.000 1.055 147 S CB 1.778 65.107 63.200 0.215 0.000 0.868 147 S HN 1.654 nan 8.310 nan 0.000 0.506 148 V N 0.628 120.737 119.914 0.325 0.000 2.581 148 V HA 0.978 5.097 4.120 -0.001 0.000 0.303 148 V C 0.315 176.777 176.094 0.613 0.000 1.041 148 V CA -0.706 61.875 62.300 0.468 0.000 0.907 148 V CB 1.362 33.446 31.823 0.435 0.000 0.994 148 V HN 0.824 nan 8.190 nan 0.000 0.442 149 G N 3.640 112.878 108.800 0.731 0.000 2.389 149 G HA2 0.777 4.737 3.960 -0.001 0.000 0.328 149 G HA3 0.777 4.737 3.960 -0.001 0.000 0.328 149 G C -1.262 173.952 174.900 0.524 0.000 1.133 149 G CA -0.479 44.990 45.100 0.616 0.000 0.891 149 G HN 1.724 nan 8.290 nan 0.000 0.485 150 Y N -1.424 119.054 120.300 0.297 0.000 2.677 150 Y HA 0.700 5.249 4.550 -0.001 0.000 0.334 150 Y C -1.636 174.315 175.900 0.086 0.000 1.196 150 Y CA -1.577 56.583 58.100 0.101 0.000 1.059 150 Y CB 1.297 39.741 38.460 -0.028 0.000 1.315 150 Y HN 0.736 nan 8.280 nan 0.000 0.455 151 V N 3.263 123.251 119.914 0.123 0.000 2.769 151 V HA 0.591 4.711 4.120 -0.001 0.000 0.312 151 V C -1.271 174.901 176.094 0.130 0.000 1.061 151 V CA -1.169 61.184 62.300 0.087 0.000 0.931 151 V CB 1.905 33.768 31.823 0.067 0.000 1.010 151 V HN 0.837 nan 8.190 nan 0.000 0.433 152 L N 5.612 126.908 121.223 0.121 0.000 2.261 152 L HA 0.481 4.820 4.340 -0.001 0.000 0.289 152 L C -0.261 176.635 176.870 0.043 0.000 1.059 152 L CA -0.157 54.728 54.840 0.075 0.000 0.816 152 L CB 1.436 43.549 42.059 0.090 0.000 1.191 152 L HN 0.719 nan 8.230 nan 0.000 0.431 153 T N 2.090 116.654 114.554 0.017 0.000 3.053 153 T HA 0.571 4.920 4.350 -0.001 0.000 0.363 153 T C 0.655 175.356 174.700 0.002 0.000 1.239 153 T CA 0.038 62.147 62.100 0.015 0.000 1.071 153 T CB 1.419 70.293 68.868 0.010 0.000 1.089 153 T HN 0.992 nan 8.240 nan 0.000 0.527 154 G N 3.994 112.800 108.800 0.009 0.000 2.514 154 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.265 154 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.265 154 G C 0.426 175.323 174.900 -0.006 0.000 1.150 154 G CA 0.118 45.219 45.100 0.002 0.000 0.959 154 G HN 0.708 nan 8.290 nan 0.000 0.556 155 D N 0.726 121.117 120.400 -0.015 0.000 2.324 155 D HA 0.283 4.922 4.640 -0.001 0.000 0.235 155 D C 0.837 177.117 176.300 -0.034 0.000 1.095 155 D CA 1.087 55.075 54.000 -0.021 0.000 0.871 155 D CB 0.494 41.280 40.800 -0.023 0.000 0.906 155 D HN 0.504 nan 8.370 nan 0.000 0.522 156 S N -0.104 115.572 115.700 -0.040 0.000 2.542 156 S HA 0.456 4.926 4.470 -0.001 0.000 0.293 156 S C -0.874 173.675 174.600 -0.085 0.000 1.089 156 S CA -0.683 57.479 58.200 -0.063 0.000 0.961 156 S CB 1.976 65.135 63.200 -0.069 0.000 1.062 156 S HN -0.024 nan 8.310 nan 0.000 0.483 157 V N 4.730 124.556 119.914 -0.147 0.000 2.350 157 V HA 0.432 4.552 4.120 -0.001 0.000 0.276 157 V C 0.240 176.136 176.094 -0.330 0.000 1.028 157 V CA -0.614 61.505 62.300 -0.302 0.000 0.860 157 V CB 1.067 32.529 31.823 -0.602 0.000 0.990 157 V HN 0.787 nan 8.190 nan 0.000 0.453 158 K N 5.122 125.394 120.400 -0.213 0.000 2.250 158 K HA 0.390 4.710 4.320 -0.001 0.000 0.280 158 K C -0.880 175.660 176.600 -0.100 0.000 1.098 158 K CA -0.509 55.719 56.287 -0.099 0.000 0.916 158 K CB 0.193 32.694 32.500 0.001 0.000 1.209 158 K HN 0.444 nan 8.250 nan 0.000 0.461 159 F N 3.146 123.163 119.950 0.112 0.000 2.495 159 F HA 0.043 4.570 4.527 -0.001 0.000 0.365 159 F C 1.170 177.112 175.800 0.238 0.000 1.090 159 F CA -0.109 57.943 58.000 0.087 0.000 1.235 159 F CB 1.186 40.001 39.000 -0.307 0.000 1.119 159 F HN 0.234 nan 8.300 nan 0.000 0.562 160 V N 2.814 123.035 119.914 0.511 0.000 3.309 160 V HA 0.150 4.270 4.120 -0.001 0.000 0.268 160 V C -1.317 174.981 176.094 0.341 0.000 1.631 160 V CA -0.190 62.290 62.300 0.299 0.000 1.018 160 V CB 0.259 32.064 31.823 -0.029 0.000 0.841 160 V HN 0.673 nan 8.190 nan 0.000 0.418 161 Y N 0.194 120.649 120.300 0.259 0.000 2.552 161 Y HA 0.706 5.256 4.550 -0.001 0.000 0.337 161 Y C -1.069 174.888 175.900 0.095 0.000 1.094 161 Y CA -1.104 57.064 58.100 0.113 0.000 1.028 161 Y CB 2.044 40.472 38.460 -0.054 0.000 1.321 161 Y HN 0.050 nan 8.280 nan 0.000 0.456 162 M N 6.723 125.758 119.600 -0.941 0.000 2.183 162 M HA 0.269 4.748 4.480 -0.001 0.000 0.277 162 M C -1.894 173.880 176.300 -0.876 0.000 0.995 162 M CA -0.451 54.408 55.300 -0.735 0.000 0.969 162 M CB 1.189 33.285 32.600 -0.840 0.000 1.659 162 M HN 0.952 nan 8.290 nan 0.000 0.462 163 H N 4.330 123.054 119.070 -0.577 0.000 2.629 163 H HA 0.273 4.828 4.556 -0.001 0.000 0.357 163 H C -0.542 174.578 175.328 -0.346 0.000 1.121 163 H CA 0.749 56.508 56.048 -0.482 0.000 1.406 163 H CB 1.202 30.690 29.762 -0.456 0.000 1.456 163 H HN 0.852 nan 8.280 nan 0.000 0.579 164 Q N 3.035 122.263 119.800 -0.954 0.000 2.106 164 Q HA 0.115 4.454 4.340 -0.001 0.000 0.230 164 Q C -0.967 174.751 176.000 -0.470 0.000 0.720 164 Q CA -0.184 55.309 55.803 -0.516 0.000 0.899 164 Q CB 1.253 29.871 28.738 -0.200 0.000 1.232 164 Q HN 0.349 nan 8.270 nan 0.000 0.461 165 L N 1.271 122.189 121.223 -0.508 0.000 2.464 165 L HA 0.407 4.746 4.340 -0.001 0.000 0.266 165 L C -1.515 175.428 176.870 0.121 0.000 0.965 165 L CA -0.267 54.524 54.840 -0.083 0.000 0.833 165 L CB 2.281 44.399 42.059 0.098 0.000 1.296 165 L HN -0.019 nan 8.230 nan 0.000 0.405 166 E N 4.242 124.540 120.200 0.164 0.000 2.113 166 E HA 0.414 4.764 4.350 -0.001 0.000 0.273 166 E C -1.060 175.554 176.600 0.023 0.000 0.924 166 E CA -0.801 55.723 56.400 0.205 0.000 0.764 166 E CB 0.873 30.741 29.700 0.281 0.000 1.104 166 E HN 0.438 nan 8.360 nan 0.000 0.406 167 L N 3.134 124.318 121.223 -0.064 0.000 2.452 167 L HA -0.000 4.339 4.340 -0.001 0.000 0.267 167 L C 1.999 178.834 176.870 -0.058 0.000 1.188 167 L CA 0.632 55.424 54.840 -0.079 0.000 0.821 167 L CB 0.681 42.666 42.059 -0.124 0.000 1.102 167 L HN 0.799 nan 8.230 nan 0.000 0.470 168 S N 0.692 116.374 115.700 -0.031 0.000 2.428 168 S HA -0.240 4.229 4.470 -0.001 0.000 0.240 168 S C 1.441 176.023 174.600 -0.030 0.000 1.036 168 S CA 1.802 59.990 58.200 -0.020 0.000 1.009 168 S CB -0.749 62.447 63.200 -0.007 0.000 0.803 168 S HN 0.834 nan 8.310 nan 0.000 0.486 169 T N -2.884 111.645 114.554 -0.041 0.000 3.118 169 T HA 0.453 4.802 4.350 -0.001 0.000 0.260 169 T C 1.720 176.377 174.700 -0.073 0.000 1.139 169 T CA 0.833 62.904 62.100 -0.047 0.000 1.085 169 T CB -0.481 68.363 68.868 -0.039 0.000 0.934 169 T HN 1.331 nan 8.240 nan 0.000 0.518 170 G N 0.688 109.424 108.800 -0.108 0.000 2.195 170 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.246 170 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.246 170 G C 0.451 175.154 174.900 -0.328 0.000 0.984 170 G CA -0.003 45.005 45.100 -0.153 0.000 0.633 170 G HN 1.186 nan 8.290 nan 0.000 0.525 171 C N 0.305 119.435 119.300 -0.283 0.000 2.345 171 C HA 0.951 5.410 4.460 -0.001 0.000 0.369 171 C C 0.446 175.207 174.990 -0.380 0.000 1.273 171 C CA -1.300 57.541 59.018 -0.296 0.000 2.310 171 C CB 0.931 28.620 27.740 -0.084 0.000 2.219 171 C HN 0.472 nan 8.230 nan 0.000 0.587 172 H N -0.714 118.468 119.070 0.186 0.000 2.731 172 H HA 0.768 5.324 4.556 -0.001 0.000 0.368 172 H C -0.233 175.270 175.328 0.292 0.000 1.168 172 H CA 0.015 56.251 56.048 0.313 0.000 1.181 172 H CB 2.053 32.137 29.762 0.536 0.000 1.743 172 H HN 0.932 nan 8.280 nan 0.000 0.547 173 T N -0.287 114.538 114.554 0.451 0.000 2.762 173 T HA 0.632 4.981 4.350 -0.001 0.000 0.301 173 T C -0.435 174.502 174.700 0.395 0.000 1.299 173 T CA 0.107 62.481 62.100 0.458 0.000 1.005 173 T CB 2.041 71.050 68.868 0.234 0.000 1.377 173 T HN 0.887 nan 8.240 nan 0.000 0.504 174 G N 0.464 109.462 108.800 0.330 0.000 2.588 174 G HA2 0.590 4.550 3.960 -0.001 0.000 0.281 174 G HA3 0.590 4.550 3.960 -0.001 0.000 0.281 174 G C -0.913 173.755 174.900 -0.387 0.000 1.223 174 G CA 0.139 45.066 45.100 -0.288 0.000 0.871 174 G HN 1.083 nan 8.290 nan 0.000 0.492 175 T N -0.379 113.757 114.554 -0.697 0.000 2.912 175 T HA 0.626 4.975 4.350 -0.001 0.000 0.288 175 T C -0.481 173.915 174.700 -0.506 0.000 1.030 175 T CA -0.327 61.377 62.100 -0.661 0.000 1.020 175 T CB 2.014 70.394 68.868 -0.814 0.000 1.056 175 T HN 0.800 nan 8.240 nan 0.000 0.480 176 D N 0.087 120.192 120.400 -0.492 0.000 2.478 176 D HA 0.197 4.836 4.640 -0.001 0.000 0.269 176 D C 0.009 175.991 176.300 -0.530 0.000 1.232 176 D CA -1.311 52.489 54.000 -0.332 0.000 1.059 176 D CB 0.196 40.818 40.800 -0.296 0.000 1.104 176 D HN 0.437 nan 8.370 nan 0.000 0.566 177 F N -1.355 118.362 119.950 -0.388 0.000 2.732 177 F HA 0.097 4.623 4.527 -0.001 0.000 0.303 177 F C 2.105 177.582 175.800 -0.538 0.000 1.110 177 F CA 0.363 57.965 58.000 -0.664 0.000 1.355 177 F CB 0.024 38.182 39.000 -1.403 0.000 1.081 177 F HN 0.436 nan 8.300 nan 0.000 0.565 178 T N -3.341 111.068 114.554 -0.241 0.000 3.144 178 T HA 0.316 4.666 4.350 -0.001 0.000 0.249 178 T C 1.740 176.336 174.700 -0.175 0.000 1.089 178 T CA 0.542 62.555 62.100 -0.144 0.000 0.989 178 T CB -0.126 68.686 68.868 -0.093 0.000 0.992 178 T HN 0.396 nan 8.240 nan 0.000 0.540 179 G N 1.299 109.933 108.800 -0.276 0.000 2.148 179 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.254 179 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.254 179 G C -0.081 174.649 174.900 -0.282 0.000 0.981 179 G CA 0.026 44.950 45.100 -0.293 0.000 0.670 179 G HN 0.716 nan 8.290 nan 0.000 0.528 180 N N -0.302 118.227 118.700 -0.285 0.000 2.455 180 N HA 0.494 5.233 4.740 -0.001 0.000 0.280 180 N C -0.350 174.977 175.510 -0.305 0.000 1.055 180 N CA -0.493 52.417 53.050 -0.233 0.000 0.961 180 N CB 0.394 38.756 38.487 -0.209 0.000 1.121 180 N HN -0.005 nan 8.380 nan 0.000 0.476 181 F N 2.859 122.679 119.950 -0.216 0.000 2.484 181 F HA 0.124 4.651 4.527 -0.001 0.000 0.360 181 F C 0.525 176.201 175.800 -0.207 0.000 1.101 181 F CA -0.045 57.878 58.000 -0.130 0.000 1.251 181 F CB 0.341 39.337 39.000 -0.008 0.000 1.132 181 F HN 0.433 nan 8.300 nan 0.000 0.570 182 Y N 2.410 122.816 120.300 0.176 0.000 2.683 182 Y HA 0.281 4.831 4.550 -0.001 0.000 0.340 182 Y C 1.216 177.149 175.900 0.056 0.000 1.245 182 Y CA 0.847 58.981 58.100 0.057 0.000 1.485 182 Y CB -0.180 38.471 38.460 0.318 0.000 1.328 182 Y HN 0.884 nan 8.280 nan 0.000 0.603 183 G N 3.017 111.634 108.800 -0.305 0.000 2.582 183 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.300 183 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.300 183 G C -1.838 172.883 174.900 -0.299 0.000 1.300 183 G CA -0.020 44.931 45.100 -0.248 0.000 0.959 183 G HN 0.634 nan 8.290 nan 0.000 0.548 184 P HA 0.277 nan 4.420 nan 0.000 0.266 184 P C -0.083 176.896 177.300 -0.536 0.000 1.381 184 P CA -0.076 62.751 63.100 -0.456 0.000 0.940 184 P CB 0.078 31.543 31.700 -0.392 0.000 1.435 185 Y N 2.226 122.431 120.300 -0.159 0.000 2.258 185 Y HA 0.343 4.892 4.550 -0.001 0.000 0.345 185 Y C 1.740 176.974 175.900 -1.108 0.000 1.303 185 Y CA -0.175 57.643 58.100 -0.470 0.000 1.537 185 Y CB 0.380 38.646 38.460 -0.323 0.000 1.383 185 Y HN -0.014 nan 8.280 nan 0.000 0.606 186 R N -0.658 119.171 120.500 -1.118 0.000 2.664 186 R HA 0.289 4.628 4.340 -0.001 0.000 0.266 186 R C -2.033 173.954 176.300 -0.521 0.000 1.046 186 R CA -0.978 54.522 56.100 -1.001 0.000 0.885 186 R CB 1.029 31.117 30.300 -0.353 0.000 1.254 186 R HN 0.563 nan 8.270 nan 0.000 0.465 187 D N 1.406 121.775 120.400 -0.053 0.000 2.688 187 D HA 0.386 5.025 4.640 -0.001 0.000 0.228 187 D C -0.555 175.856 176.300 0.184 0.000 1.116 187 D CA -0.301 53.823 54.000 0.207 0.000 1.023 187 D CB 0.635 41.637 40.800 0.337 0.000 1.100 187 D HN 0.721 nan 8.370 nan 0.000 0.487 188 A N 1.167 124.024 122.820 0.061 0.000 2.520 188 A HA 0.365 4.685 4.320 -0.001 0.000 0.298 188 A C -0.111 177.474 177.584 0.002 0.000 1.051 188 A CA -0.911 51.155 52.037 0.048 0.000 0.690 188 A CB 1.303 20.331 19.000 0.046 0.000 1.281 188 A HN 0.186 nan 8.150 nan 0.000 0.402 189 Q N 1.363 121.160 119.800 -0.006 0.000 3.141 189 Q HA 0.259 4.599 4.340 -0.001 0.000 0.304 189 Q C 0.106 176.101 176.000 -0.008 0.000 1.305 189 Q CA -0.020 55.775 55.803 -0.012 0.000 0.929 189 Q CB -0.567 28.160 28.738 -0.017 0.000 1.701 189 Q HN 0.678 nan 8.270 nan 0.000 0.483 190 V N -3.662 116.248 119.914 -0.006 0.000 2.919 190 V HA 0.479 4.599 4.120 -0.001 0.000 0.316 190 V C 0.489 176.585 176.094 0.002 0.000 1.077 190 V CA -1.239 61.059 62.300 -0.003 0.000 0.977 190 V CB 1.616 33.436 31.823 -0.005 0.000 1.039 190 V HN -0.028 nan 8.190 nan 0.000 0.441 191 V N 2.823 122.740 119.914 0.005 0.000 2.625 191 V HA 0.070 4.189 4.120 -0.001 0.000 0.305 191 V C 0.314 176.422 176.094 0.024 0.000 1.055 191 V CA 0.972 63.279 62.300 0.012 0.000 1.209 191 V CB -0.172 31.657 31.823 0.009 0.000 0.877 191 V HN 1.024 nan 8.190 nan 0.000 0.489 192 Q N 5.027 124.853 119.800 0.044 0.000 2.444 192 Q HA 0.438 4.778 4.340 -0.001 0.000 0.251 192 Q C -1.343 174.724 176.000 0.113 0.000 0.939 192 Q CA -0.488 55.371 55.803 0.092 0.000 0.740 192 Q CB 1.937 30.764 28.738 0.147 0.000 1.308 192 Q HN 0.636 nan 8.270 nan 0.000 0.461 193 L N 4.653 125.934 121.223 0.096 0.000 2.290 193 L HA 0.433 4.773 4.340 -0.001 0.000 0.284 193 L C -1.800 175.162 176.870 0.154 0.000 1.078 193 L CA -1.626 53.269 54.840 0.091 0.000 0.815 193 L CB 0.143 42.233 42.059 0.052 0.000 1.162 193 L HN 0.313 nan 8.230 nan 0.000 0.435 194 P HA 0.093 nan 4.420 nan 0.000 0.275 194 P C -0.052 177.336 177.300 0.147 0.000 1.227 194 P CA -0.286 62.961 63.100 0.244 0.000 0.781 194 P CB 1.335 33.145 31.700 0.184 0.000 0.906 195 V N 3.661 123.667 119.914 0.153 0.000 3.287 195 V HA -0.034 4.086 4.120 -0.001 0.000 0.306 195 V C 1.380 177.516 176.094 0.070 0.000 1.103 195 V CA -0.174 62.186 62.300 0.100 0.000 1.159 195 V CB 0.116 32.005 31.823 0.110 0.000 1.036 195 V HN 0.726 nan 8.190 nan 0.000 0.487 196 K N 2.627 123.039 120.400 0.021 0.000 2.397 196 K HA 0.087 4.407 4.320 -0.001 0.000 0.265 196 K C -0.466 176.094 176.600 -0.067 0.000 0.982 196 K CA -0.244 56.003 56.287 -0.066 0.000 0.931 196 K CB 0.384 32.788 32.500 -0.161 0.000 0.943 196 K HN 0.542 nan 8.250 nan 0.000 0.501 197 D N 1.109 121.418 120.400 -0.153 0.000 2.192 197 D HA 0.221 4.861 4.640 -0.001 0.000 0.246 197 D C -1.132 175.013 176.300 -0.259 0.000 1.042 197 D CA -0.423 53.516 54.000 -0.101 0.000 0.847 197 D CB 0.828 41.585 40.800 -0.072 0.000 1.186 197 D HN 0.399 nan 8.370 nan 0.000 0.461 198 Y N 0.787 121.038 120.300 -0.083 0.000 2.334 198 Y HA 0.222 4.772 4.550 -0.001 0.000 0.328 198 Y C 0.669 176.475 175.900 -0.158 0.000 1.130 198 Y CA -0.813 57.215 58.100 -0.120 0.000 1.163 198 Y CB 1.418 39.832 38.460 -0.076 0.000 1.207 198 Y HN 0.052 nan 8.280 nan 0.000 0.471 199 V N 3.899 123.710 119.914 -0.170 0.000 2.673 199 V HA -0.051 4.068 4.120 -0.001 0.000 0.303 199 V C -0.044 176.032 176.094 -0.030 0.000 1.046 199 V CA -0.402 61.767 62.300 -0.220 0.000 1.126 199 V CB 0.366 31.820 31.823 -0.614 0.000 0.934 199 V HN 0.610 nan 8.190 nan 0.000 0.487 200 Q N 3.537 123.342 119.800 0.008 0.000 2.441 200 Q HA 0.223 4.563 4.340 -0.001 0.000 0.234 200 Q C 1.193 177.249 176.000 0.094 0.000 1.078 200 Q CA -0.051 55.787 55.803 0.058 0.000 0.907 200 Q CB 1.070 29.826 28.738 0.029 0.000 1.269 200 Q HN 0.878 nan 8.270 nan 0.000 0.502 201 T N 0.324 114.972 114.554 0.158 0.000 2.746 201 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 201 T C 1.839 176.574 174.700 0.059 0.000 1.039 201 T CA 1.770 63.972 62.100 0.169 0.000 1.142 201 T CB -0.036 68.978 68.868 0.243 0.000 0.866 201 T HN 0.548 nan 8.240 nan 0.000 0.444 202 V N 1.039 120.984 119.914 0.053 0.000 2.720 202 V HA -0.109 4.011 4.120 -0.001 0.000 0.256 202 V C 1.922 178.062 176.094 0.077 0.000 1.082 202 V CA 1.477 63.802 62.300 0.042 0.000 1.101 202 V CB -0.836 31.013 31.823 0.044 0.000 0.693 202 V HN 0.248 nan 8.190 nan 0.000 0.479 203 N N 0.976 119.727 118.700 0.085 0.000 2.171 203 N HA -0.030 4.709 4.740 -0.001 0.000 0.184 203 N C 1.749 177.350 175.510 0.150 0.000 1.021 203 N CA 1.554 54.669 53.050 0.109 0.000 0.854 203 N CB -0.635 37.898 38.487 0.078 0.000 0.994 203 N HN 0.448 nan 8.380 nan 0.000 0.426 204 V N 1.563 121.556 119.914 0.132 0.000 2.343 204 V HA -0.159 3.961 4.120 -0.001 0.000 0.247 204 V C 2.122 178.337 176.094 0.202 0.000 1.051 204 V CA 1.183 63.611 62.300 0.214 0.000 1.036 204 V CB -0.453 31.449 31.823 0.132 0.000 0.654 204 V HN 0.242 nan 8.190 nan 0.000 0.451 205 I N 0.466 121.073 120.570 0.062 0.000 2.226 205 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 205 I C 2.674 178.825 176.117 0.057 0.000 1.100 205 I CA 1.488 62.760 61.300 -0.046 0.000 1.374 205 I CB -0.640 37.310 38.000 -0.083 0.000 1.057 205 I HN 0.292 nan 8.210 nan 0.000 0.413 206 A N 0.320 123.255 122.820 0.192 0.000 1.883 206 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 206 A C 2.127 179.890 177.584 0.299 0.000 1.186 206 A CA 1.769 53.973 52.037 0.278 0.000 0.624 206 A CB -1.273 17.864 19.000 0.228 0.000 0.822 206 A HN 0.693 nan 8.150 nan 0.000 0.444 207 W N 0.117 121.463 121.300 0.076 0.000 2.402 207 W HA -0.086 4.574 4.660 -0.001 0.000 0.286 207 W C 1.406 177.946 176.519 0.034 0.000 1.221 207 W CA 1.309 58.693 57.345 0.065 0.000 1.257 207 W CB -0.186 29.312 29.460 0.064 0.000 1.120 207 W HN 0.223 nan 8.180 nan 0.000 0.551 208 L N -0.185 121.013 121.223 -0.042 0.000 2.056 208 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 208 L C 2.230 179.046 176.870 -0.090 0.000 1.078 208 L CA 1.702 56.363 54.840 -0.298 0.000 0.749 208 L CB -1.910 39.963 42.059 -0.309 0.000 0.901 208 L HN 0.013 nan 8.230 nan 0.000 0.433 209 Y N -0.262 120.047 120.300 0.016 0.000 2.165 209 Y HA -0.216 4.334 4.550 -0.001 0.000 0.286 209 Y C 2.505 178.411 175.900 0.009 0.000 1.155 209 Y CA 1.093 59.208 58.100 0.024 0.000 1.164 209 Y CB -1.103 37.381 38.460 0.040 0.000 0.978 209 Y HN 0.175 nan 8.280 nan 0.000 0.513 210 A N 0.105 123.020 122.820 0.158 0.000 1.883 210 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 210 A C 2.519 180.102 177.584 -0.002 0.000 1.186 210 A CA 2.197 54.284 52.037 0.082 0.000 0.624 210 A CB -1.338 17.727 19.000 0.108 0.000 0.822 210 A HN 0.414 nan 8.150 nan 0.000 0.444 211 A N -0.139 122.605 122.820 -0.125 0.000 1.883 211 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 211 A C 2.139 179.713 177.584 -0.017 0.000 1.186 211 A CA 1.666 53.627 52.037 -0.126 0.000 0.624 211 A CB -0.683 18.156 19.000 -0.268 0.000 0.822 211 A HN 0.514 nan 8.150 nan 0.000 0.444 212 I N -0.654 119.931 120.570 0.025 0.000 2.127 212 I HA -0.246 3.924 4.170 -0.001 0.000 0.241 212 I C 2.069 178.188 176.117 0.004 0.000 1.075 212 I CA 0.891 62.183 61.300 -0.014 0.000 1.334 212 I CB -0.314 37.698 38.000 0.020 0.000 1.040 212 I HN 0.195 nan 8.210 nan 0.000 0.405 213 L N 0.409 121.655 121.223 0.038 0.000 2.349 213 L HA -0.194 4.146 4.340 -0.001 0.000 0.220 213 L C 0.972 177.851 176.870 0.014 0.000 1.130 213 L CA 1.704 56.561 54.840 0.029 0.000 0.791 213 L CB -1.460 40.625 42.059 0.044 0.000 0.918 213 L HN 0.309 nan 8.230 nan 0.000 0.444 214 N N -0.144 118.562 118.700 0.010 0.000 2.401 214 N HA 0.109 4.849 4.740 -0.001 0.000 0.264 214 N C -0.510 175.006 175.510 0.010 0.000 1.238 214 N CA -0.126 52.931 53.050 0.012 0.000 0.889 214 N CB -0.207 38.290 38.487 0.018 0.000 1.196 214 N HN 0.180 nan 8.380 nan 0.000 0.511 215 N N -0.111 118.588 118.700 -0.002 0.000 2.696 215 N HA -0.217 4.523 4.740 -0.001 0.000 0.256 215 N C -1.165 174.348 175.510 0.006 0.000 1.031 215 N CA 0.415 53.461 53.050 -0.007 0.000 0.730 215 N CB -1.228 37.261 38.487 0.003 0.000 0.894 215 N HN 0.320 nan 8.380 nan 0.000 0.544 216 C N 0.419 119.710 119.300 -0.015 0.000 3.384 216 C HA 0.702 5.162 4.460 -0.001 0.000 0.294 216 C C 0.455 175.353 174.990 -0.152 0.000 1.062 216 C CA 0.199 59.229 59.018 0.020 0.000 1.325 216 C CB -0.027 27.768 27.740 0.092 0.000 1.793 216 C HN 0.574 nan 8.230 nan 0.000 0.563 217 A N 4.682 127.304 122.820 -0.329 0.000 2.606 217 A HA 0.286 4.606 4.320 -0.001 0.000 0.290 217 A C 1.268 178.314 177.584 -0.896 0.000 1.174 217 A CA 0.002 51.531 52.037 -0.846 0.000 0.958 217 A CB -0.369 18.322 19.000 -0.514 0.000 1.194 217 A HN 1.149 nan 8.150 nan 0.000 0.526 218 W N 0.158 121.169 121.300 -0.483 0.000 2.350 218 W HA -0.237 4.423 4.660 -0.001 0.000 0.289 218 W C 1.042 177.406 176.519 -0.258 0.000 1.215 218 W CA 1.431 58.619 57.345 -0.261 0.000 1.236 218 W CB -1.178 28.232 29.460 -0.084 0.000 1.130 218 W HN 0.582 nan 8.180 nan 0.000 0.541 219 F N 1.225 120.761 119.950 -0.690 0.000 2.802 219 F HA 0.363 4.890 4.527 -0.001 0.000 0.300 219 F C 0.577 176.181 175.800 -0.327 0.000 1.168 219 F CA -0.552 57.041 58.000 -0.679 0.000 1.433 219 F CB -1.494 36.757 39.000 -1.249 0.000 1.115 219 F HN -0.352 nan 8.300 nan 0.000 0.582 220 V N 2.988 122.504 119.914 -0.663 0.000 2.432 220 V HA 0.221 4.340 4.120 -0.001 0.000 0.271 220 V C 0.000 175.985 176.094 -0.183 0.000 1.046 220 V CA -0.442 61.634 62.300 -0.374 0.000 0.945 220 V CB 0.829 32.391 31.823 -0.435 0.000 0.992 220 V HN 0.378 nan 8.190 nan 0.000 0.471 221 Q N 3.154 122.894 119.800 -0.099 0.000 3.304 221 Q HA 0.441 4.781 4.340 -0.001 0.000 0.269 221 Q C -0.010 175.960 176.000 -0.050 0.000 1.025 221 Q CA -0.752 55.018 55.803 -0.055 0.000 0.836 221 Q CB 1.340 30.068 28.738 -0.017 0.000 1.831 221 Q HN 0.633 nan 8.270 nan 0.000 0.455 222 N N 0.524 119.204 118.700 -0.032 0.000 2.203 222 N HA 0.003 4.743 4.740 -0.001 0.000 0.207 222 N C -1.101 174.393 175.510 -0.027 0.000 1.130 222 N CA -0.057 52.975 53.050 -0.030 0.000 0.861 222 N CB 0.551 39.024 38.487 -0.022 0.000 1.005 222 N HN 0.398 nan 8.380 nan 0.000 0.507 223 D N 0.148 120.531 120.400 -0.027 0.000 2.329 223 D HA 0.231 4.871 4.640 -0.001 0.000 0.246 223 D C -0.156 176.119 176.300 -0.041 0.000 1.111 223 D CA -0.353 53.630 54.000 -0.029 0.000 0.941 223 D CB 1.609 42.393 40.800 -0.027 0.000 1.169 223 D HN -0.305 nan 8.370 nan 0.000 0.441 224 V N -0.325 119.565 119.914 -0.041 0.000 3.007 224 V HA 0.453 4.572 4.120 -0.001 0.000 0.311 224 V C -1.097 174.967 176.094 -0.049 0.000 1.120 224 V CA -0.758 61.514 62.300 -0.046 0.000 0.980 224 V CB 2.349 34.152 31.823 -0.034 0.000 1.033 224 V HN 1.005 nan 8.190 nan 0.000 0.429 225 C N 4.103 123.369 119.300 -0.057 0.000 2.516 225 C HA 0.698 5.157 4.460 -0.001 0.000 0.338 225 C C 0.348 175.324 174.990 -0.024 0.000 1.132 225 C CA -0.420 58.572 59.018 -0.043 0.000 1.310 225 C CB 0.728 28.435 27.740 -0.055 0.000 1.898 225 C HN 1.077 nan 8.230 nan 0.000 0.452 226 S N 3.413 119.114 115.700 0.001 0.000 2.584 226 S HA 0.207 4.677 4.470 -0.001 0.000 0.270 226 S C 1.308 175.937 174.600 0.049 0.000 1.346 226 S CA 0.497 58.705 58.200 0.013 0.000 1.018 226 S CB 1.265 64.475 63.200 0.017 0.000 0.899 226 S HN 1.188 nan 8.310 nan 0.000 0.542 227 T N -0.871 113.705 114.554 0.036 0.000 2.867 227 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 227 T C 1.307 176.078 174.700 0.119 0.000 1.057 227 T CA 1.283 63.425 62.100 0.069 0.000 1.136 227 T CB -0.739 68.144 68.868 0.025 0.000 0.874 227 T HN 0.723 nan 8.240 nan 0.000 0.466 228 E N 1.201 121.446 120.200 0.076 0.000 2.038 228 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 228 E C 2.081 178.732 176.600 0.085 0.000 1.000 228 E CA 1.698 58.141 56.400 0.071 0.000 0.803 228 E CB -0.228 29.499 29.700 0.045 0.000 0.750 228 E HN 0.579 nan 8.360 nan 0.000 0.448 229 D N 0.032 120.480 120.400 0.080 0.000 2.149 229 D HA -0.117 4.523 4.640 -0.001 0.000 0.201 229 D C 1.579 177.934 176.300 0.091 0.000 0.972 229 D CA 0.522 54.564 54.000 0.070 0.000 0.835 229 D CB -0.340 40.482 40.800 0.038 0.000 0.966 229 D HN 0.072 nan 8.370 nan 0.000 0.476 230 F N 1.649 121.588 119.950 -0.018 0.000 2.134 230 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 230 F C 1.824 177.698 175.800 0.122 0.000 1.097 230 F CA 1.424 59.415 58.000 -0.015 0.000 1.264 230 F CB -0.240 38.709 39.000 -0.085 0.000 1.001 230 F HN -0.075 nan 8.300 nan 0.000 0.479 231 N N -0.253 118.574 118.700 0.213 0.000 2.058 231 N HA -0.199 4.541 4.740 -0.001 0.000 0.191 231 N C 1.878 177.409 175.510 0.036 0.000 1.037 231 N CA 1.562 54.696 53.050 0.140 0.000 0.848 231 N CB -0.370 38.207 38.487 0.150 0.000 1.021 231 N HN 0.104 nan 8.380 nan 0.000 0.422 232 V N 0.740 120.682 119.914 0.047 0.000 2.257 232 V HA -0.304 3.816 4.120 -0.001 0.000 0.257 232 V C 1.858 177.968 176.094 0.026 0.000 1.077 232 V CA 2.197 64.518 62.300 0.035 0.000 1.063 232 V CB -0.727 31.127 31.823 0.052 0.000 0.664 232 V HN 0.561 nan 8.190 nan 0.000 0.450 233 W N 0.268 121.433 121.300 -0.225 0.000 2.388 233 W HA -0.076 4.584 4.660 -0.001 0.000 0.294 233 W C 2.378 178.687 176.519 -0.350 0.000 1.212 233 W CA 1.953 59.119 57.345 -0.297 0.000 1.271 233 W CB -0.318 28.889 29.460 -0.421 0.000 1.126 233 W HN 0.227 nan 8.180 nan 0.000 0.535 234 A N 0.397 123.073 122.820 -0.240 0.000 1.845 234 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 234 A C 1.933 179.418 177.584 -0.165 0.000 1.195 234 A CA 1.950 53.812 52.037 -0.292 0.000 0.616 234 A CB -1.205 17.719 19.000 -0.127 0.000 0.832 234 A HN 0.382 nan 8.150 nan 0.000 0.443 235 M N -0.486 119.069 119.600 -0.075 0.000 4.668 235 M HA -0.421 4.058 4.480 -0.001 0.000 0.301 235 M C 2.107 178.367 176.300 -0.067 0.000 0.899 235 M CA 3.052 58.330 55.300 -0.037 0.000 0.992 235 M CB -0.621 31.946 32.600 -0.055 0.000 1.334 235 M HN 0.484 nan 8.290 nan 0.000 0.716 236 A N -1.384 121.324 122.820 -0.186 0.000 2.084 236 A HA -0.190 4.130 4.320 -0.001 0.000 0.221 236 A C 1.448 178.833 177.584 -0.332 0.000 1.161 236 A CA 2.359 54.259 52.037 -0.229 0.000 0.653 236 A CB -0.990 17.861 19.000 -0.248 0.000 0.802 236 A HN 0.832 nan 8.150 nan 0.000 0.457 237 N N -1.958 116.416 118.700 -0.542 0.000 2.204 237 N HA 0.383 5.123 4.740 -0.001 0.000 0.219 237 N C 0.659 176.000 175.510 -0.282 0.000 1.151 237 N CA 0.739 53.433 53.050 -0.593 0.000 0.867 237 N CB 0.936 38.548 38.487 -1.459 0.000 1.043 237 N HN 0.509 nan 8.380 nan 0.000 0.516 238 G N 0.102 108.811 108.800 -0.151 0.000 2.142 238 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.225 238 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.225 238 G C -0.498 174.278 174.900 -0.205 0.000 1.015 238 G CA -0.352 44.606 45.100 -0.236 0.000 0.716 238 G HN 0.210 nan 8.290 nan 0.000 0.508 239 F N 1.631 121.632 119.950 0.084 0.000 2.495 239 F HA 0.655 5.182 4.527 -0.001 0.000 0.327 239 F C 1.072 177.001 175.800 0.216 0.000 1.103 239 F CA -0.395 57.701 58.000 0.161 0.000 0.949 239 F CB 1.890 40.981 39.000 0.151 0.000 1.142 239 F HN 0.274 nan 8.300 nan 0.000 0.457 240 S N 2.218 118.104 115.700 0.309 0.000 2.584 240 S HA 0.190 4.660 4.470 -0.001 0.000 0.270 240 S C -0.134 174.565 174.600 0.164 0.000 1.346 240 S CA -1.124 57.122 58.200 0.077 0.000 1.018 240 S CB 0.565 63.795 63.200 0.050 0.000 0.899 240 S HN 0.531 nan 8.310 nan 0.000 0.542 241 Q N 0.787 120.620 119.800 0.055 0.000 2.361 241 Q HA 0.205 4.545 4.340 -0.001 0.000 0.276 241 Q C -0.265 175.819 176.000 0.140 0.000 1.022 241 Q CA 0.018 55.888 55.803 0.112 0.000 0.898 241 Q CB 0.532 29.292 28.738 0.036 0.000 1.246 241 Q HN 0.596 nan 8.270 nan 0.000 0.410 242 V N 2.876 122.895 119.914 0.176 0.000 2.546 242 V HA 0.295 4.414 4.120 -0.001 0.000 0.284 242 V C 0.342 176.471 176.094 0.058 0.000 1.050 242 V CA -0.299 62.054 62.300 0.088 0.000 0.981 242 V CB 1.067 32.900 31.823 0.017 0.000 0.990 242 V HN 0.573 nan 8.190 nan 0.000 0.474 243 K N 2.262 122.683 120.400 0.036 0.000 2.318 243 K HA 0.756 5.076 4.320 -0.001 0.000 0.249 243 K C -0.125 176.484 176.600 0.016 0.000 0.942 243 K CA -0.659 55.644 56.287 0.027 0.000 0.808 243 K CB 2.113 34.630 32.500 0.028 0.000 1.189 243 K HN 0.849 nan 8.250 nan 0.000 0.428 244 A N 1.882 124.709 122.820 0.012 0.000 2.587 244 A HA -0.025 4.294 4.320 -0.001 0.000 0.233 244 A C -0.314 177.271 177.584 0.002 0.000 1.049 244 A CA 0.830 52.869 52.037 0.004 0.000 0.754 244 A CB 0.039 19.040 19.000 0.003 0.000 0.977 244 A HN 0.745 nan 8.150 nan 0.000 0.509 245 D N 2.392 122.788 120.400 -0.007 0.000 2.470 245 D HA 0.247 4.887 4.640 -0.001 0.000 0.233 245 D C 0.629 176.905 176.300 -0.039 0.000 1.372 245 D CA -0.437 53.555 54.000 -0.012 0.000 0.994 245 D CB 0.924 41.725 40.800 0.002 0.000 1.377 245 D HN 0.388 nan 8.370 nan 0.000 0.586 246 L N 2.334 123.525 121.223 -0.054 0.000 2.131 246 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 246 L C 2.392 179.167 176.870 -0.159 0.000 1.092 246 L CA 0.902 55.688 54.840 -0.089 0.000 0.759 246 L CB -0.149 41.862 42.059 -0.079 0.000 0.903 246 L HN 0.343 nan 8.230 nan 0.000 0.435 247 V N 0.000 119.811 119.914 -0.172 0.000 2.343 247 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 247 V C 2.394 178.335 176.094 -0.254 0.000 1.051 247 V CA 1.573 63.695 62.300 -0.297 0.000 1.036 247 V CB -0.534 31.154 31.823 -0.224 0.000 0.654 247 V HN 0.355 nan 8.190 nan 0.000 0.451 248 L N -0.099 121.054 121.223 -0.116 0.000 2.042 248 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 248 L C 2.436 179.212 176.870 -0.158 0.000 1.076 248 L CA 1.588 56.388 54.840 -0.066 0.000 0.749 248 L CB -0.891 41.221 42.059 0.088 0.000 0.893 248 L HN 0.320 nan 8.230 nan 0.000 0.432 249 D N 0.413 120.740 120.400 -0.123 0.000 2.123 249 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 249 D C 2.227 178.420 176.300 -0.179 0.000 0.992 249 D CA 1.646 55.574 54.000 -0.120 0.000 0.833 249 D CB -0.012 40.735 40.800 -0.088 0.000 0.954 249 D HN 0.346 nan 8.370 nan 0.000 0.455 250 A N 0.427 123.102 122.820 -0.241 0.000 1.898 250 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 250 A C 2.400 179.826 177.584 -0.263 0.000 1.181 250 A CA 0.727 52.608 52.037 -0.260 0.000 0.620 250 A CB -0.708 18.038 19.000 -0.424 0.000 0.819 250 A HN 0.196 nan 8.150 nan 0.000 0.442 251 L N -0.622 120.369 121.223 -0.387 0.000 2.083 251 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 251 L C 3.042 179.415 176.870 -0.828 0.000 1.083 251 L CA 1.032 55.520 54.840 -0.588 0.000 0.752 251 L CB -0.496 41.091 42.059 -0.786 0.000 0.899 251 L HN 0.426 nan 8.230 nan 0.000 0.433 252 A N -0.998 121.407 122.820 -0.691 0.000 1.902 252 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 252 A C 2.533 180.027 177.584 -0.150 0.000 1.181 252 A CA 2.008 53.864 52.037 -0.302 0.000 0.623 252 A CB -0.604 18.361 19.000 -0.058 0.000 0.818 252 A HN 0.326 nan 8.150 nan 0.000 0.443 253 S N -0.621 114.992 115.700 -0.145 0.000 2.351 253 S HA -0.195 4.274 4.470 -0.001 0.000 0.220 253 S C 2.095 176.656 174.600 -0.066 0.000 1.035 253 S CA 1.848 59.999 58.200 -0.080 0.000 1.031 253 S CB -0.410 62.751 63.200 -0.066 0.000 0.928 253 S HN 0.577 nan 8.310 nan 0.000 0.433 254 M N 0.660 120.214 119.600 -0.076 0.000 2.089 254 M HA -0.166 4.313 4.480 -0.001 0.000 0.257 254 M C 2.336 178.617 176.300 -0.032 0.000 1.071 254 M CA 2.088 57.366 55.300 -0.037 0.000 1.096 254 M CB -0.905 31.686 32.600 -0.014 0.000 1.330 254 M HN 0.552 nan 8.290 nan 0.000 0.403 255 T N -4.479 110.049 114.554 -0.044 0.000 3.037 255 T HA 0.360 4.710 4.350 -0.001 0.000 0.251 255 T C 1.460 176.173 174.700 0.021 0.000 1.079 255 T CA 0.690 62.797 62.100 0.012 0.000 1.067 255 T CB 0.500 69.424 68.868 0.093 0.000 0.948 255 T HN 0.610 nan 8.240 nan 0.000 0.496 256 G N 0.806 109.613 108.800 0.011 0.000 2.199 256 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 256 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 256 G C 0.057 174.984 174.900 0.045 0.000 0.982 256 G CA 0.016 45.126 45.100 0.016 0.000 0.632 256 G HN 0.750 nan 8.290 nan 0.000 0.529 257 V N 2.734 122.718 119.914 0.117 0.000 2.350 257 V HA 0.609 4.728 4.120 -0.001 0.000 0.276 257 V C 1.010 177.234 176.094 0.217 0.000 1.028 257 V CA -0.136 62.244 62.300 0.134 0.000 0.860 257 V CB 1.267 33.158 31.823 0.114 0.000 0.990 257 V HN 0.864 nan 8.190 nan 0.000 0.453 258 S N 5.036 120.794 115.700 0.097 0.000 2.600 258 S HA 0.369 4.838 4.470 -0.001 0.000 0.265 258 S C 1.215 175.872 174.600 0.095 0.000 1.325 258 S CA -0.502 57.757 58.200 0.097 0.000 1.002 258 S CB 0.753 63.970 63.200 0.028 0.000 0.921 258 S HN 0.493 nan 8.310 nan 0.000 0.554 259 I N 0.833 121.466 120.570 0.105 0.000 2.208 259 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 259 I C 2.557 178.620 176.117 -0.090 0.000 1.097 259 I CA 1.696 63.007 61.300 0.017 0.000 1.363 259 I CB -0.580 37.434 38.000 0.023 0.000 1.051 259 I HN 0.659 nan 8.210 nan 0.000 0.413 260 E N 0.515 120.677 120.200 -0.063 0.000 2.085 260 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 260 E C 2.156 178.696 176.600 -0.099 0.000 0.994 260 E CA 1.697 58.047 56.400 -0.083 0.000 0.801 260 E CB -0.483 29.189 29.700 -0.048 0.000 0.743 260 E HN 0.357 nan 8.360 nan 0.000 0.453 261 T N 0.659 115.164 114.554 -0.081 0.000 2.778 261 T HA -0.131 4.219 4.350 -0.001 0.000 0.269 261 T C 1.670 176.298 174.700 -0.121 0.000 1.050 261 T CA 0.947 62.995 62.100 -0.087 0.000 1.137 261 T CB -0.152 68.674 68.868 -0.071 0.000 0.860 261 T HN 0.105 nan 8.240 nan 0.000 0.468 262 L N -0.068 121.050 121.223 -0.175 0.000 2.270 262 L HA 0.145 4.485 4.340 -0.001 0.000 0.210 262 L C 2.300 179.016 176.870 -0.256 0.000 1.104 262 L CA 0.507 55.214 54.840 -0.221 0.000 0.804 262 L CB -0.416 41.433 42.059 -0.349 0.000 0.937 262 L HN 0.249 nan 8.230 nan 0.000 0.450 263 L N -0.128 120.909 121.223 -0.311 0.000 2.083 263 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 263 L C 2.907 179.643 176.870 -0.224 0.000 1.083 263 L CA 1.155 55.738 54.840 -0.428 0.000 0.752 263 L CB -0.713 41.078 42.059 -0.445 0.000 0.899 263 L HN 0.241 nan 8.230 nan 0.000 0.433 264 A N 0.233 122.959 122.820 -0.157 0.000 1.858 264 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 264 A C 2.567 180.096 177.584 -0.092 0.000 1.190 264 A CA 1.807 53.772 52.037 -0.119 0.000 0.617 264 A CB -0.821 18.129 19.000 -0.083 0.000 0.827 264 A HN 0.387 nan 8.150 nan 0.000 0.443 265 A N -0.116 122.663 122.820 -0.068 0.000 1.917 265 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 265 A C 2.136 179.727 177.584 0.011 0.000 1.182 265 A CA 1.692 53.720 52.037 -0.015 0.000 0.633 265 A CB -0.693 18.323 19.000 0.027 0.000 0.819 265 A HN 0.522 nan 8.150 nan 0.000 0.448 266 I N -0.365 120.181 120.570 -0.040 0.000 2.163 266 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 266 I C 2.498 178.648 176.117 0.056 0.000 1.085 266 I CA 1.795 63.116 61.300 0.035 0.000 1.347 266 I CB -0.290 37.603 38.000 -0.179 0.000 1.044 266 I HN 0.321 nan 8.210 nan 0.000 0.408 267 K N 0.520 120.799 120.400 -0.202 0.000 2.032 267 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 267 K C 2.239 178.885 176.600 0.076 0.000 1.048 267 K CA 1.368 57.447 56.287 -0.345 0.000 0.927 267 K CB -0.299 31.791 32.500 -0.684 0.000 0.712 267 K HN 0.332 nan 8.250 nan 0.000 0.441 268 R N 1.009 121.554 120.500 0.075 0.000 2.103 268 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 268 R C 2.494 178.954 176.300 0.267 0.000 1.132 268 R CA 1.505 57.698 56.100 0.155 0.000 0.925 268 R CB -0.771 29.594 30.300 0.108 0.000 0.842 268 R HN 0.124 nan 8.270 nan 0.000 0.430 269 L N -0.233 121.163 121.223 0.289 0.000 2.189 269 L HA -0.231 4.109 4.340 -0.001 0.000 0.214 269 L C 2.408 179.603 176.870 0.542 0.000 1.097 269 L CA 0.979 56.020 54.840 0.334 0.000 0.764 269 L CB -0.474 41.714 42.059 0.215 0.000 0.900 269 L HN 0.239 nan 8.230 nan 0.000 0.436 270 Y N 0.267 120.929 120.300 0.603 0.000 2.384 270 Y HA -0.233 4.317 4.550 -0.001 0.000 0.289 270 Y C 2.156 178.311 175.900 0.426 0.000 1.152 270 Y CA 1.255 59.761 58.100 0.677 0.000 1.258 270 Y CB -0.307 38.597 38.460 0.741 0.000 0.979 270 Y HN 0.161 nan 8.280 nan 0.000 0.549 271 M N 0.152 119.918 119.600 0.278 0.000 2.628 271 M HA 0.185 4.664 4.480 -0.001 0.000 0.232 271 M C 0.742 177.097 176.300 0.092 0.000 1.128 271 M CA 0.773 56.140 55.300 0.113 0.000 1.040 271 M CB -0.278 32.415 32.600 0.155 0.000 1.608 271 M HN 0.309 nan 8.290 nan 0.000 0.507 272 G N -0.672 108.221 108.800 0.154 0.000 2.555 272 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 272 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 272 G C -0.298 174.855 174.900 0.421 0.000 1.275 272 G CA -0.966 44.240 45.100 0.178 0.000 0.871 272 G HN 0.334 nan 8.290 nan 0.000 0.603 273 F N -0.051 119.926 119.950 0.044 0.000 2.731 273 F HA 0.204 4.731 4.527 -0.001 0.000 0.298 273 F C 1.661 177.491 175.800 0.051 0.000 1.106 273 F CA 0.219 58.295 58.000 0.126 0.000 1.329 273 F CB 0.421 39.505 39.000 0.139 0.000 1.100 273 F HN 0.505 nan 8.300 nan 0.000 0.592 274 Q N 0.477 120.392 119.800 0.192 0.000 2.478 274 Q HA -0.198 4.141 4.340 -0.001 0.000 0.286 274 Q C 1.088 177.111 176.000 0.038 0.000 1.299 274 Q CA 0.731 56.577 55.803 0.072 0.000 0.826 274 Q CB -1.957 26.796 28.738 0.025 0.000 1.199 274 Q HN 0.616 nan 8.270 nan 0.000 0.451 275 G N -0.415 108.427 108.800 0.069 0.000 2.320 275 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.291 275 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.291 275 G C 0.239 175.160 174.900 0.035 0.000 0.994 275 G CA 0.864 45.995 45.100 0.051 0.000 0.760 275 G HN 0.428 nan 8.290 nan 0.000 0.514 276 R N -0.030 120.469 120.500 -0.001 0.000 2.590 276 R HA 0.360 4.700 4.340 -0.001 0.000 0.274 276 R C 0.726 177.146 176.300 0.201 0.000 1.061 276 R CA 0.183 56.199 56.100 -0.139 0.000 1.081 276 R CB 0.404 30.275 30.300 -0.715 0.000 0.984 276 R HN 0.502 nan 8.270 nan 0.000 0.448 277 Q N 1.812 121.737 119.800 0.207 0.000 2.226 277 Q HA 0.438 4.778 4.340 -0.001 0.000 0.256 277 Q C -0.590 175.739 176.000 0.549 0.000 0.962 277 Q CA -0.604 55.434 55.803 0.391 0.000 0.887 277 Q CB 2.025 30.908 28.738 0.242 0.000 1.282 277 Q HN 0.449 nan 8.270 nan 0.000 0.449 278 I N 2.520 123.414 120.570 0.539 0.000 2.410 278 I HA 0.174 4.343 4.170 -0.001 0.000 0.286 278 I C -0.253 176.033 176.117 0.281 0.000 1.009 278 I CA -0.438 61.030 61.300 0.281 0.000 1.111 278 I CB 1.093 38.976 38.000 -0.196 0.000 1.262 278 I HN 0.624 nan 8.210 nan 0.000 0.443 279 L N 6.707 128.035 121.223 0.176 0.000 3.677 279 L HA -0.244 4.096 4.340 -0.001 0.000 0.464 279 L C 1.145 178.175 176.870 0.267 0.000 1.278 279 L CA 0.665 55.628 54.840 0.204 0.000 0.806 279 L CB -1.788 40.406 42.059 0.225 0.000 1.610 279 L HN 1.165 nan 8.230 nan 0.000 0.867 280 G N -0.054 108.879 108.800 0.222 0.000 2.321 280 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.287 280 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.287 280 G C 0.208 175.228 174.900 0.201 0.000 1.018 280 G CA 0.926 46.136 45.100 0.184 0.000 0.855 280 G HN 0.779 nan 8.290 nan 0.000 0.507 281 S N -2.482 113.396 115.700 0.297 0.000 2.569 281 S HA 0.589 5.059 4.470 -0.001 0.000 0.280 281 S C 0.699 175.468 174.600 0.282 0.000 1.111 281 S CA 0.061 58.421 58.200 0.267 0.000 0.887 281 S CB 1.585 64.985 63.200 0.333 0.000 1.095 281 S HN 0.593 nan 8.310 nan 0.000 0.476 282 C N 2.001 121.305 119.300 0.007 0.000 3.228 282 C HA 0.404 4.863 4.460 -0.001 0.000 0.290 282 C C 0.926 175.313 174.990 -1.005 0.000 1.301 282 C CA 0.324 59.146 59.018 -0.326 0.000 1.703 282 C CB -1.053 26.558 27.740 -0.216 0.000 2.141 282 C HN 0.925 nan 8.230 nan 0.000 0.656 283 T N -2.369 111.825 114.554 -0.600 0.000 2.940 283 T HA 0.636 4.986 4.350 -0.001 0.000 0.288 283 T C -0.341 174.172 174.700 -0.312 0.000 1.045 283 T CA -0.473 61.271 62.100 -0.594 0.000 1.018 283 T CB 0.822 69.522 68.868 -0.280 0.000 1.151 283 T HN 0.099 nan 8.240 nan 0.000 0.529 284 F N 1.324 121.276 119.950 0.003 0.000 2.607 284 F HA 0.319 4.846 4.527 -0.001 0.000 0.374 284 F C 1.115 176.641 175.800 -0.458 0.000 1.104 284 F CA -0.226 57.738 58.000 -0.061 0.000 1.296 284 F CB 0.433 39.514 39.000 0.136 0.000 1.085 284 F HN 0.571 nan 8.300 nan 0.000 0.584 285 E N 3.299 122.985 120.200 -0.856 0.000 2.133 285 E HA 0.153 4.502 4.350 -0.001 0.000 0.274 285 E C -0.574 175.727 176.600 -0.497 0.000 0.930 285 E CA -0.714 55.147 56.400 -0.899 0.000 0.770 285 E CB 0.799 29.396 29.700 -1.838 0.000 1.104 285 E HN 0.511 nan 8.360 nan 0.000 0.403 286 D N 2.738 122.999 120.400 -0.232 0.000 2.599 286 D HA 0.060 4.699 4.640 -0.001 0.000 0.249 286 D C 0.172 176.445 176.300 -0.045 0.000 1.313 286 D CA -0.060 53.887 54.000 -0.087 0.000 0.815 286 D CB 0.072 40.847 40.800 -0.041 0.000 1.077 286 D HN 0.462 nan 8.370 nan 0.000 0.492 287 E N -0.022 120.141 120.200 -0.062 0.000 2.442 287 E HA 0.212 4.561 4.350 -0.001 0.000 0.195 287 E C 0.270 176.938 176.600 0.112 0.000 1.030 287 E CA 0.263 56.668 56.400 0.009 0.000 0.869 287 E CB 0.534 30.235 29.700 0.001 0.000 0.857 287 E HN 0.325 nan 8.360 nan 0.000 0.505 288 L N 1.044 122.322 121.223 0.091 0.000 2.289 288 L HA 0.443 4.783 4.340 -0.001 0.000 0.285 288 L C 0.043 176.998 176.870 0.142 0.000 1.049 288 L CA -0.945 53.981 54.840 0.143 0.000 0.804 288 L CB 1.361 43.496 42.059 0.128 0.000 1.195 288 L HN -0.030 nan 8.230 nan 0.000 0.428 289 A N 4.886 127.797 122.820 0.152 0.000 2.271 289 A HA 0.527 4.846 4.320 -0.001 0.000 0.288 289 A C -1.738 175.930 177.584 0.139 0.000 1.094 289 A CA -1.375 50.739 52.037 0.127 0.000 0.828 289 A CB 0.247 19.314 19.000 0.111 0.000 1.091 289 A HN 0.579 nan 8.150 nan 0.000 0.493 290 P HA -0.251 nan 4.420 nan 0.000 0.217 290 P C 1.733 179.117 177.300 0.139 0.000 1.162 290 P CA 2.718 65.890 63.100 0.120 0.000 0.901 290 P CB -0.069 31.672 31.700 0.069 0.000 0.793 291 S N -1.519 114.255 115.700 0.122 0.000 2.423 291 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 291 S C 1.610 176.317 174.600 0.180 0.000 1.014 291 S CA 1.305 59.599 58.200 0.158 0.000 0.965 291 S CB -1.204 62.067 63.200 0.120 0.000 0.785 291 S HN 0.109 nan 8.310 nan 0.000 0.495 292 D N 1.956 122.451 120.400 0.158 0.000 2.084 292 D HA -0.047 4.593 4.640 -0.001 0.000 0.194 292 D C 2.222 178.598 176.300 0.126 0.000 0.990 292 D CA 1.203 55.287 54.000 0.140 0.000 0.826 292 D CB -0.713 40.178 40.800 0.151 0.000 0.971 292 D HN 0.326 nan 8.370 nan 0.000 0.453 293 V N 0.769 120.776 119.914 0.154 0.000 2.332 293 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 293 V C 2.249 178.435 176.094 0.153 0.000 1.055 293 V CA 1.394 63.786 62.300 0.153 0.000 1.038 293 V CB -0.608 31.330 31.823 0.193 0.000 0.651 293 V HN 0.137 nan 8.190 nan 0.000 0.450 294 Y N 0.937 121.262 120.300 0.043 0.000 2.089 294 Y HA -0.304 4.245 4.550 -0.001 0.000 0.282 294 Y C 2.870 178.780 175.900 0.018 0.000 1.139 294 Y CA 2.249 60.360 58.100 0.019 0.000 1.123 294 Y CB -0.739 37.727 38.460 0.011 0.000 0.980 294 Y HN 0.320 nan 8.280 nan 0.000 0.493 295 Q N -0.036 119.787 119.800 0.038 0.000 2.156 295 Q HA -0.330 4.009 4.340 -0.001 0.000 0.211 295 Q C 2.019 177.965 176.000 -0.091 0.000 0.995 295 Q CA 2.513 58.291 55.803 -0.043 0.000 0.877 295 Q CB -0.346 28.418 28.738 0.042 0.000 0.920 295 Q HN 0.676 nan 8.270 nan 0.000 0.416 296 Q N -0.644 119.131 119.800 -0.042 0.000 2.212 296 Q HA 0.070 4.410 4.340 -0.001 0.000 0.199 296 Q C 2.077 178.044 176.000 -0.055 0.000 0.950 296 Q CA 0.712 56.495 55.803 -0.034 0.000 0.863 296 Q CB 0.384 29.123 28.738 0.002 0.000 0.944 296 Q HN 0.446 nan 8.270 nan 0.000 0.465 297 L N -1.321 119.855 121.223 -0.078 0.000 2.425 297 L HA 0.186 4.526 4.340 -0.001 0.000 0.215 297 L C 1.978 178.768 176.870 -0.134 0.000 1.065 297 L CA 0.559 55.357 54.840 -0.070 0.000 0.842 297 L CB -0.034 42.017 42.059 -0.013 0.000 1.033 297 L HN 0.083 nan 8.230 nan 0.000 0.474 298 A N -0.402 122.249 122.820 -0.283 0.000 1.973 298 A HA 0.512 4.831 4.320 -0.001 0.000 0.210 298 A C 1.093 178.495 177.584 -0.304 0.000 1.200 298 A CA 0.816 52.643 52.037 -0.351 0.000 0.707 298 A CB 0.232 18.855 19.000 -0.629 0.000 0.862 298 A HN 0.410 nan 8.150 nan 0.000 0.461 299 G N 0.000 108.612 108.800 -0.314 0.000 5.446 299 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 299 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 299 G CA 0.000 44.985 45.100 -0.192 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925