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 3m3i_1_F DATA FIRST_RESID 11 DATA SEQUENCE NTAEFWIKRL QLVPHPEGGY YSEVVRSAHK VDNEEGNRRH AYTTIYFLCT DATA SEQUENCE PESPSHLHRL CSDETWMYHA GDPLQLHVIL KDPQDEDRXX XXXXXXXXXX DATA SEQUENCE XXXXXXRPKY QVYRRVLVGA RVERGELLQY TVPGGAIFGS SVAADGADGQ DATA SEQUENCE AGYSLVSCIV SPGFDYRDFE IFTQAQLMEL YPQHEAVIKQ MAYE 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.462 175.510 -0.080 0.000 1.280 11 N CA 0.000 52.778 53.050 -0.454 0.000 0.885 11 N CB 0.000 38.103 38.487 -0.640 0.000 1.341 12 T N -0.508 113.957 114.554 -0.147 0.000 2.922 12 T HA 0.712 5.041 4.350 -0.036 0.000 0.281 12 T C 1.236 175.759 174.700 -0.296 0.000 1.005 12 T CA 0.286 62.354 62.100 -0.054 0.000 0.982 12 T CB 1.153 70.000 68.868 -0.034 0.000 1.158 12 T HN 0.468 nan 8.240 nan 0.000 0.566 13 A N 0.839 123.474 122.820 -0.308 0.000 1.930 13 A HA 0.005 4.304 4.320 -0.036 0.000 0.217 13 A C 1.989 179.431 177.584 -0.236 0.000 1.175 13 A CA 2.040 53.836 52.037 -0.402 0.000 0.627 13 A CB -0.896 17.997 19.000 -0.178 0.000 0.815 13 A HN 0.914 nan 8.150 nan 0.000 0.443 14 E N -0.883 119.219 120.200 -0.162 0.000 2.070 14 E HA -0.221 4.108 4.350 -0.036 0.000 0.197 14 E C 1.599 178.115 176.600 -0.140 0.000 1.004 14 E CA 1.617 57.935 56.400 -0.137 0.000 0.805 14 E CB -0.447 29.202 29.700 -0.085 0.000 0.744 14 E HN 0.672 nan 8.360 nan 0.000 0.451 15 F N -0.703 119.058 119.950 -0.316 0.000 2.087 15 F HA -0.279 4.224 4.527 -0.039 0.000 0.299 15 F C 1.697 177.230 175.800 -0.446 0.000 1.100 15 F CA 1.853 59.592 58.000 -0.434 0.000 1.226 15 F CB -0.264 38.358 39.000 -0.629 0.000 0.983 15 F HN 0.096 nan 8.300 nan 0.000 0.479 16 W N 0.187 121.374 121.300 -0.189 0.000 2.443 16 W HA -0.028 4.624 4.660 -0.013 0.000 0.296 16 W C 2.334 178.668 176.519 -0.308 0.000 1.202 16 W CA 0.780 57.955 57.345 -0.283 0.000 1.312 16 W CB -0.443 28.869 29.460 -0.246 0.000 1.120 16 W HN -0.037 nan 8.180 nan 0.000 0.536 17 I N 0.691 121.219 120.570 -0.071 0.000 2.163 17 I HA -0.350 3.798 4.170 -0.036 0.000 0.243 17 I C 2.336 178.374 176.117 -0.132 0.000 1.085 17 I CA 1.549 62.773 61.300 -0.126 0.000 1.347 17 I CB -0.556 37.307 38.000 -0.228 0.000 1.044 17 I HN -0.069 nan 8.210 nan 0.000 0.408 18 K N 0.405 120.692 120.400 -0.188 0.000 2.026 18 K HA -0.153 4.146 4.320 -0.036 0.000 0.208 18 K C 2.276 178.739 176.600 -0.230 0.000 1.048 18 K CA 1.565 57.732 56.287 -0.200 0.000 0.929 18 K CB -0.049 32.313 32.500 -0.231 0.000 0.713 18 K HN 0.162 nan 8.250 nan 0.000 0.439 19 R N 0.014 120.309 120.500 -0.341 0.000 2.200 19 R HA 0.100 4.419 4.340 -0.036 0.000 0.208 19 R C 1.614 177.797 176.300 -0.195 0.000 1.033 19 R CA 0.558 56.457 56.100 -0.335 0.000 1.000 19 R CB 0.226 30.165 30.300 -0.602 0.000 0.906 19 R HN 0.125 nan 8.270 nan 0.000 0.462 20 L N 0.211 121.347 121.223 -0.145 0.000 2.607 20 L HA 0.155 4.473 4.340 -0.036 0.000 0.228 20 L C 0.029 176.861 176.870 -0.064 0.000 1.123 20 L CA 0.007 54.768 54.840 -0.132 0.000 0.890 20 L CB 0.029 41.947 42.059 -0.236 0.000 1.103 20 L HN 0.193 nan 8.230 nan 0.000 0.468 21 Q N 1.117 120.872 119.800 -0.075 0.000 2.451 21 Q HA -0.178 4.141 4.340 -0.036 0.000 0.305 21 Q C -0.444 175.536 176.000 -0.035 0.000 1.345 21 Q CA 0.336 56.107 55.803 -0.054 0.000 0.854 21 Q CB -1.419 27.290 28.738 -0.048 0.000 1.162 21 Q HN 0.478 nan 8.270 nan 0.000 0.440 22 L N 0.564 121.781 121.223 -0.012 0.000 2.380 22 L HA 0.423 4.741 4.340 -0.036 0.000 0.273 22 L C 0.874 177.811 176.870 0.110 0.000 1.138 22 L CA -0.468 54.396 54.840 0.041 0.000 0.832 22 L CB 0.489 42.611 42.059 0.104 0.000 1.124 22 L HN 0.097 nan 8.230 nan 0.000 0.454 23 V N 1.115 121.087 119.914 0.097 0.000 3.177 23 V HA 0.647 4.746 4.120 -0.036 0.000 0.319 23 V C -2.594 173.674 176.094 0.291 0.000 1.125 23 V CA -2.721 59.680 62.300 0.168 0.000 1.029 23 V CB 1.419 33.274 31.823 0.052 0.000 1.119 23 V HN 0.508 nan 8.190 nan 0.000 0.452 24 P HA 0.241 nan 4.420 nan 0.000 0.271 24 P C -1.143 176.335 177.300 0.296 0.000 1.216 24 P CA 0.455 63.596 63.100 0.069 0.000 0.771 24 P CB -0.016 31.687 31.700 0.004 0.000 0.864 25 H N 5.679 124.822 119.070 0.122 0.000 2.517 25 H HA 0.253 4.790 4.556 -0.031 0.000 0.317 25 H C -1.647 173.654 175.328 -0.044 0.000 1.080 25 H CA -2.310 53.740 56.048 0.004 0.000 1.301 25 H CB 0.614 30.399 29.762 0.038 0.000 1.425 25 H HN 0.247 nan 8.280 nan 0.000 0.471 26 P HA -0.226 nan 4.420 nan 0.000 0.216 26 P C 0.875 178.119 177.300 -0.093 0.000 1.157 26 P CA 2.033 65.041 63.100 -0.154 0.000 0.880 26 P CB 0.180 31.744 31.700 -0.227 0.000 0.791 27 E N -0.565 119.477 120.200 -0.264 0.000 2.401 27 E HA 0.111 4.440 4.350 -0.036 0.000 0.199 27 E C 0.829 177.502 176.600 0.122 0.000 1.023 27 E CA 0.630 56.997 56.400 -0.054 0.000 0.859 27 E CB -0.548 28.968 29.700 -0.307 0.000 0.780 27 E HN 0.207 nan 8.360 nan 0.000 0.523 28 G N -0.451 108.395 108.800 0.077 0.000 2.440 28 G HA2 0.307 4.245 3.960 -0.036 0.000 0.684 28 G HA3 0.307 4.245 3.960 -0.036 0.000 0.684 28 G C 0.222 175.246 174.900 0.206 0.000 1.309 28 G CA -0.536 44.659 45.100 0.159 0.000 0.931 28 G HN 0.941 nan 8.290 nan 0.000 0.612 29 G N -1.132 107.741 108.800 0.122 0.000 2.741 29 G HA2 0.305 4.244 3.960 -0.036 0.000 0.222 29 G HA3 0.305 4.244 3.960 -0.036 0.000 0.222 29 G C -0.573 174.300 174.900 -0.045 0.000 1.364 29 G CA 0.371 45.562 45.100 0.151 0.000 0.866 29 G HN 1.910 nan 8.290 nan 0.000 0.555 30 Y N -0.510 119.881 120.300 0.150 0.000 2.485 30 Y HA 0.751 5.277 4.550 -0.040 0.000 0.345 30 Y C 0.464 176.538 175.900 0.291 0.000 0.998 30 Y CA -0.185 58.045 58.100 0.217 0.000 1.059 30 Y CB 2.134 40.647 38.460 0.089 0.000 1.234 30 Y HN 0.996 nan 8.280 nan 0.000 0.461 31 Y N -0.999 119.430 120.300 0.214 0.000 2.670 31 Y HA 0.794 5.318 4.550 -0.044 0.000 0.334 31 Y C -1.289 174.666 175.900 0.092 0.000 1.185 31 Y CA -1.135 57.029 58.100 0.108 0.000 1.053 31 Y CB 2.036 40.396 38.460 -0.167 0.000 1.298 31 Y HN 0.526 nan 8.280 nan 0.000 0.459 32 S N 1.097 116.671 115.700 -0.210 0.000 2.603 32 S HA 0.317 4.766 4.470 -0.036 0.000 0.274 32 S C -1.766 172.733 174.600 -0.169 0.000 1.168 32 S CA -0.736 57.261 58.200 -0.338 0.000 0.963 32 S CB 1.159 64.318 63.200 -0.068 0.000 1.078 32 S HN 0.790 nan 8.310 nan 0.000 0.477 33 E N 2.730 122.804 120.200 -0.209 0.000 2.414 33 E HA 0.191 4.520 4.350 -0.036 0.000 0.263 33 E C 0.410 176.948 176.600 -0.105 0.000 1.000 33 E CA -0.206 56.134 56.400 -0.100 0.000 0.914 33 E CB 1.004 30.670 29.700 -0.057 0.000 0.948 33 E HN 0.479 nan 8.360 nan 0.000 0.444 34 V N 2.810 122.639 119.914 -0.141 0.000 2.939 34 V HA 0.060 4.159 4.120 -0.036 0.000 0.228 34 V C 0.289 176.323 176.094 -0.100 0.000 1.162 34 V CA 0.273 62.486 62.300 -0.145 0.000 1.222 34 V CB 0.800 32.437 31.823 -0.311 0.000 1.053 34 V HN 0.585 nan 8.190 nan 0.000 0.504 35 V N -0.822 119.031 119.914 -0.101 0.000 2.925 35 V HA 0.760 4.859 4.120 -0.036 0.000 0.311 35 V C -1.026 174.964 176.094 -0.174 0.000 1.104 35 V CA -0.912 61.335 62.300 -0.087 0.000 0.954 35 V CB 2.155 33.979 31.823 0.001 0.000 1.022 35 V HN 0.378 nan 8.190 nan 0.000 0.427 36 R N 1.564 121.898 120.500 -0.277 0.000 2.513 36 R HA 0.633 4.951 4.340 -0.036 0.000 0.301 36 R C -0.059 175.928 176.300 -0.520 0.000 0.968 36 R CA -0.286 55.513 56.100 -0.502 0.000 0.872 36 R CB 1.986 31.906 30.300 -0.632 0.000 1.177 36 R HN 1.052 nan 8.270 nan 0.000 0.444 37 S N 1.784 117.015 115.700 -0.782 0.000 2.554 37 S HA -0.007 4.442 4.470 -0.036 0.000 0.290 37 S C 1.229 175.803 174.600 -0.043 0.000 1.309 37 S CA 0.473 58.375 58.200 -0.496 0.000 1.047 37 S CB 0.848 63.759 63.200 -0.481 0.000 0.828 37 S HN 0.728 nan 8.310 nan 0.000 0.509 38 A N 3.705 126.549 122.820 0.039 0.000 1.935 38 A HA 0.123 4.422 4.320 -0.036 0.000 0.214 38 A C 0.931 178.586 177.584 0.119 0.000 1.178 38 A CA 0.800 52.895 52.037 0.097 0.000 0.640 38 A CB -0.834 18.213 19.000 0.079 0.000 0.825 38 A HN 0.984 nan 8.150 nan 0.000 0.447 39 H N 1.053 120.149 119.070 0.043 0.000 2.732 39 H HA 0.432 4.964 4.556 -0.039 0.000 0.351 39 H C -0.242 175.095 175.328 0.014 0.000 1.090 39 H CA 0.414 56.481 56.048 0.031 0.000 1.431 39 H CB 0.429 30.221 29.762 0.050 0.000 1.447 39 H HN 0.157 nan 8.280 nan 0.000 0.582 40 K N 3.830 123.887 120.400 -0.572 0.000 2.208 40 K HA 0.493 4.792 4.320 -0.036 0.000 0.247 40 K C -0.987 175.309 176.600 -0.506 0.000 0.953 40 K CA -1.057 54.972 56.287 -0.429 0.000 0.837 40 K CB 2.410 34.704 32.500 -0.343 0.000 1.131 40 K HN 0.471 nan 8.250 nan 0.000 0.431 41 V N -2.005 117.771 119.914 -0.230 0.000 3.167 41 V HA 0.483 4.582 4.120 -0.036 0.000 0.310 41 V C -1.162 174.887 176.094 -0.075 0.000 1.207 41 V CA -1.059 61.172 62.300 -0.113 0.000 1.059 41 V CB 2.044 33.867 31.823 0.001 0.000 1.079 41 V HN 0.545 nan 8.190 nan 0.000 0.446 42 D N 3.170 123.549 120.400 -0.035 0.000 2.277 42 D HA 0.324 4.943 4.640 -0.036 0.000 0.249 42 D C 0.262 176.557 176.300 -0.007 0.000 1.134 42 D CA 0.141 54.126 54.000 -0.024 0.000 0.863 42 D CB 0.997 41.789 40.800 -0.013 0.000 1.143 42 D HN 0.870 nan 8.370 nan 0.000 0.458 43 N N 1.670 120.365 118.700 -0.008 0.000 2.290 43 N HA -0.039 4.680 4.740 -0.036 0.000 0.269 43 N C 0.737 176.251 175.510 0.008 0.000 1.295 43 N CA -0.108 52.945 53.050 0.006 0.000 0.932 43 N CB 0.455 38.946 38.487 0.006 0.000 1.128 43 N HN 0.080 nan 8.380 nan 0.000 0.532 44 E N -0.550 119.658 120.200 0.013 0.000 2.153 44 E HA -0.121 4.208 4.350 -0.036 0.000 0.194 44 E C 0.502 177.109 176.600 0.011 0.000 0.988 44 E CA 1.351 57.759 56.400 0.013 0.000 0.811 44 E CB -0.114 29.596 29.700 0.017 0.000 0.746 44 E HN 0.691 nan 8.360 nan 0.000 0.466 45 E N -1.033 119.174 120.200 0.011 0.000 2.437 45 E HA 0.213 4.541 4.350 -0.036 0.000 0.195 45 E C 0.577 177.179 176.600 0.003 0.000 1.029 45 E CA 0.244 56.650 56.400 0.010 0.000 0.948 45 E CB 0.594 30.302 29.700 0.014 0.000 1.082 45 E HN 0.320 nan 8.360 nan 0.000 0.456 46 G N 1.532 110.332 108.800 -0.000 0.000 2.176 46 G HA2 -0.240 3.698 3.960 -0.036 0.000 0.253 46 G HA3 -0.240 3.698 3.960 -0.036 0.000 0.253 46 G C 0.097 174.989 174.900 -0.013 0.000 0.979 46 G CA -0.235 44.862 45.100 -0.005 0.000 0.641 46 G HN 0.233 nan 8.290 nan 0.000 0.530 47 N N 0.647 119.337 118.700 -0.016 0.000 2.509 47 N HA 0.440 5.158 4.740 -0.036 0.000 0.287 47 N C 0.204 175.690 175.510 -0.041 0.000 1.121 47 N CA -0.534 52.500 53.050 -0.027 0.000 0.977 47 N CB 0.690 39.163 38.487 -0.024 0.000 1.167 47 N HN 0.074 nan 8.380 nan 0.000 0.476 48 R N 2.093 122.559 120.500 -0.058 0.000 2.370 48 R HA 0.222 4.541 4.340 -0.036 0.000 0.309 48 R C 0.259 176.495 176.300 -0.107 0.000 1.059 48 R CA 0.049 56.096 56.100 -0.089 0.000 0.981 48 R CB 0.026 30.264 30.300 -0.105 0.000 0.972 48 R HN 0.398 nan 8.270 nan 0.000 0.437 49 R N 1.382 121.815 120.500 -0.113 0.000 2.771 49 R HA 0.313 4.632 4.340 -0.036 0.000 0.274 49 R C -0.161 176.056 176.300 -0.138 0.000 0.987 49 R CA -1.011 55.025 56.100 -0.106 0.000 0.908 49 R CB 1.281 31.564 30.300 -0.027 0.000 1.213 49 R HN 0.576 nan 8.270 nan 0.000 0.468 50 H N 0.963 119.991 119.070 -0.070 0.000 3.064 50 H HA -0.049 4.487 4.556 -0.034 0.000 0.329 50 H C 1.258 176.551 175.328 -0.059 0.000 1.020 50 H CA 0.876 56.867 56.048 -0.095 0.000 1.402 50 H CB 0.836 30.522 29.762 -0.127 0.000 1.379 50 H HN 0.756 nan 8.280 nan 0.000 0.594 51 A N 4.502 127.373 122.820 0.084 0.000 1.927 51 A HA -0.175 4.123 4.320 -0.036 0.000 0.220 51 A C 0.404 178.128 177.584 0.233 0.000 1.185 51 A CA 1.978 54.117 52.037 0.169 0.000 0.639 51 A CB -0.524 18.652 19.000 0.293 0.000 0.820 51 A HN 0.776 nan 8.150 nan 0.000 0.451 52 Y N -3.174 117.185 120.300 0.097 0.000 2.558 52 Y HA 0.578 5.119 4.550 -0.016 0.000 0.333 52 Y C -0.566 175.353 175.900 0.030 0.000 1.125 52 Y CA -0.845 57.288 58.100 0.054 0.000 1.039 52 Y CB 0.450 38.925 38.460 0.024 0.000 1.331 52 Y HN 0.100 nan 8.280 nan 0.000 0.456 53 T N -0.146 114.425 114.554 0.027 0.000 2.885 53 T HA 0.783 5.111 4.350 -0.036 0.000 0.285 53 T C -0.401 174.325 174.700 0.044 0.000 1.019 53 T CA -0.278 61.785 62.100 -0.061 0.000 1.010 53 T CB 1.713 70.572 68.868 -0.015 0.000 1.022 53 T HN 1.216 nan 8.240 nan 0.000 0.466 54 T N -0.026 114.519 114.554 -0.015 0.000 2.900 54 T HA 0.750 5.079 4.350 -0.036 0.000 0.295 54 T C -0.338 174.274 174.700 -0.148 0.000 1.044 54 T CA -1.011 61.053 62.100 -0.060 0.000 0.995 54 T CB 1.191 70.036 68.868 -0.039 0.000 1.072 54 T HN 1.126 nan 8.240 nan 0.000 0.473 55 I N -0.682 119.775 120.570 -0.188 0.000 3.042 55 I HA 0.738 4.887 4.170 -0.036 0.000 0.310 55 I C -1.608 174.397 176.117 -0.187 0.000 1.117 55 I CA -1.761 59.436 61.300 -0.172 0.000 1.003 55 I CB 1.863 39.814 38.000 -0.081 0.000 1.228 55 I HN 0.588 nan 8.210 nan 0.000 0.443 56 Y N 2.584 122.903 120.300 0.032 0.000 2.320 56 Y HA 0.615 5.151 4.550 -0.024 0.000 0.324 56 Y C -0.594 175.412 175.900 0.176 0.000 1.190 56 Y CA -0.421 57.724 58.100 0.076 0.000 1.215 56 Y CB 1.275 39.749 38.460 0.024 0.000 1.221 56 Y HN 0.490 nan 8.280 nan 0.000 0.486 57 F N 3.886 123.951 119.950 0.193 0.000 2.573 57 F HA 0.592 5.092 4.527 -0.046 0.000 0.316 57 F C -2.129 173.803 175.800 0.220 0.000 1.148 57 F CA -1.310 56.788 58.000 0.163 0.000 0.940 57 F CB 1.123 40.168 39.000 0.074 0.000 1.214 57 F HN 0.398 nan 8.300 nan 0.000 0.448 58 L N 7.320 128.297 121.223 -0.411 0.000 2.356 58 L HA 0.727 5.045 4.340 -0.036 0.000 0.277 58 L C -1.510 175.109 176.870 -0.419 0.000 0.996 58 L CA -0.227 54.439 54.840 -0.289 0.000 0.822 58 L CB 1.380 43.413 42.059 -0.044 0.000 1.256 58 L HN 0.899 nan 8.230 nan 0.000 0.413 59 C N 3.577 122.726 119.300 -0.252 0.000 2.507 59 C HA 0.936 5.375 4.460 -0.036 0.000 0.319 59 C C 0.183 175.249 174.990 0.127 0.000 1.208 59 C CA 0.169 59.147 59.018 -0.067 0.000 1.619 59 C CB 1.295 29.029 27.740 -0.011 0.000 2.230 59 C HN 0.957 nan 8.230 nan 0.000 0.492 60 T N 2.720 117.381 114.554 0.178 0.000 2.916 60 T HA 0.591 4.920 4.350 -0.036 0.000 0.292 60 T C -2.272 172.517 174.700 0.148 0.000 1.064 60 T CA -1.352 60.858 62.100 0.184 0.000 1.011 60 T CB 1.771 70.764 68.868 0.209 0.000 1.152 60 T HN 0.364 nan 8.240 nan 0.000 0.510 61 P HA -0.046 nan 4.420 nan 0.000 0.216 61 P C 0.991 178.353 177.300 0.104 0.000 1.150 61 P CA 1.143 64.304 63.100 0.102 0.000 0.837 61 P CB 0.067 31.820 31.700 0.088 0.000 0.786 62 E N -1.309 118.964 120.200 0.121 0.000 2.502 62 E HA 0.053 4.382 4.350 -0.036 0.000 0.194 62 E C 0.526 177.212 176.600 0.143 0.000 1.062 62 E CA 0.333 56.807 56.400 0.124 0.000 0.867 62 E CB -0.038 29.738 29.700 0.127 0.000 0.888 62 E HN 0.021 nan 8.360 nan 0.000 0.510 63 S N 1.371 117.165 115.700 0.156 0.000 2.407 63 S HA 0.196 4.644 4.470 -0.036 0.000 0.166 63 S C -2.568 172.106 174.600 0.123 0.000 1.445 63 S CA -1.489 56.803 58.200 0.153 0.000 1.260 63 S CB 0.310 63.628 63.200 0.197 0.000 1.401 63 S HN -0.034 nan 8.310 nan 0.000 0.379 64 P HA 0.183 nan 4.420 nan 0.000 0.272 64 P C -0.417 176.848 177.300 -0.058 0.000 1.254 64 P CA -0.222 62.876 63.100 -0.003 0.000 0.795 64 P CB 0.648 32.270 31.700 -0.129 0.000 1.022 65 S N -0.858 114.841 115.700 -0.001 0.000 2.449 65 S HA 0.361 4.810 4.470 -0.036 0.000 0.310 65 S C -0.476 174.006 174.600 -0.197 0.000 1.096 65 S CA -0.479 57.712 58.200 -0.015 0.000 1.095 65 S CB -0.351 62.982 63.200 0.221 0.000 1.007 65 S HN 0.317 nan 8.310 nan 0.000 0.474 66 H N 2.338 121.294 119.070 -0.189 0.000 2.546 66 H HA 0.371 4.906 4.556 -0.035 0.000 0.365 66 H C 0.196 175.465 175.328 -0.098 0.000 1.220 66 H CA -0.476 55.408 56.048 -0.273 0.000 1.386 66 H CB 0.377 29.674 29.762 -0.774 0.000 1.510 66 H HN 0.497 nan 8.280 nan 0.000 0.591 67 L N 3.118 124.399 121.223 0.097 0.000 2.514 67 L HA 0.084 4.402 4.340 -0.036 0.000 0.280 67 L C 0.360 177.427 176.870 0.328 0.000 1.223 67 L CA 0.441 55.392 54.840 0.185 0.000 0.864 67 L CB -0.117 42.019 42.059 0.127 0.000 1.118 67 L HN 0.786 nan 8.230 nan 0.000 0.494 68 H N 2.746 121.823 119.070 0.012 0.000 2.950 68 H HA 0.528 5.060 4.556 -0.040 0.000 0.307 68 H C -1.669 173.677 175.328 0.030 0.000 1.403 68 H CA -1.221 54.761 56.048 -0.110 0.000 1.145 68 H CB 1.670 31.165 29.762 -0.444 0.000 1.844 68 H HN 0.570 nan 8.280 nan 0.000 0.515 69 R N 1.397 121.874 120.500 -0.039 0.000 2.673 69 R HA 0.601 4.920 4.340 -0.036 0.000 0.281 69 R C -1.252 175.124 176.300 0.125 0.000 0.991 69 R CA -0.635 55.550 56.100 0.142 0.000 0.896 69 R CB 1.987 32.477 30.300 0.317 0.000 1.201 69 R HN 0.615 nan 8.270 nan 0.000 0.457 70 L N 1.628 123.003 121.223 0.253 0.000 2.341 70 L HA 0.492 4.810 4.340 -0.036 0.000 0.267 70 L C 1.160 178.127 176.870 0.162 0.000 1.022 70 L CA -0.904 54.076 54.840 0.234 0.000 0.844 70 L CB 1.626 43.878 42.059 0.322 0.000 1.436 70 L HN 0.922 nan 8.230 nan 0.000 0.483 71 C N -3.014 116.358 119.300 0.119 0.000 3.183 71 C HA 0.467 4.906 4.460 -0.036 0.000 0.285 71 C C 0.589 175.620 174.990 0.069 0.000 1.313 71 C CA -0.474 58.595 59.018 0.085 0.000 1.711 71 C CB -0.518 27.258 27.740 0.060 0.000 2.135 71 C HN 0.551 nan 8.230 nan 0.000 0.651 72 S N 1.203 116.954 115.700 0.084 0.000 2.599 72 S HA 0.477 4.926 4.470 -0.036 0.000 0.287 72 S C -1.515 173.121 174.600 0.060 0.000 1.105 72 S CA -0.283 57.955 58.200 0.064 0.000 0.899 72 S CB 1.330 64.572 63.200 0.069 0.000 1.100 72 S HN 0.396 nan 8.310 nan 0.000 0.482 73 D N 2.263 122.676 120.400 0.022 0.000 2.455 73 D HA 0.101 4.720 4.640 -0.036 0.000 0.241 73 D C 0.042 176.348 176.300 0.010 0.000 1.138 73 D CA 0.544 54.535 54.000 -0.015 0.000 0.877 73 D CB 0.453 41.229 40.800 -0.039 0.000 1.187 73 D HN 0.487 nan 8.370 nan 0.000 0.451 74 E N 0.813 121.010 120.200 -0.006 0.000 2.158 74 E HA 0.287 4.616 4.350 -0.036 0.000 0.271 74 E C -1.022 175.599 176.600 0.036 0.000 0.911 74 E CA -0.627 55.779 56.400 0.011 0.000 0.767 74 E CB 0.917 30.669 29.700 0.086 0.000 1.120 74 E HN 0.173 nan 8.360 nan 0.000 0.405 75 T N 4.235 118.775 114.554 -0.024 0.000 2.767 75 T HA 0.326 4.654 4.350 -0.036 0.000 0.284 75 T C -1.159 173.560 174.700 0.031 0.000 0.973 75 T CA -0.424 61.703 62.100 0.045 0.000 0.996 75 T CB 0.256 69.116 68.868 -0.013 0.000 0.927 75 T HN 0.319 nan 8.240 nan 0.000 0.456 76 W N 2.923 124.242 121.300 0.032 0.000 2.478 76 W HA 0.707 5.355 4.660 -0.020 0.000 0.318 76 W C -0.251 176.294 176.519 0.043 0.000 1.062 76 W CA -0.977 56.408 57.345 0.067 0.000 1.210 76 W CB 0.931 30.470 29.460 0.130 0.000 1.325 76 W HN 0.332 nan 8.180 nan 0.000 0.496 77 M N 3.112 122.814 119.600 0.170 0.000 2.253 77 M HA 0.255 4.714 4.480 -0.036 0.000 0.314 77 M C -0.912 175.338 176.300 -0.084 0.000 1.019 77 M CA -0.892 54.420 55.300 0.021 0.000 0.932 77 M CB 1.360 33.885 32.600 -0.124 0.000 1.606 77 M HN 0.384 nan 8.290 nan 0.000 0.430 78 Y N 3.280 123.520 120.300 -0.099 0.000 2.526 78 Y HA 0.068 4.593 4.550 -0.042 0.000 0.330 78 Y C 0.481 176.270 175.900 -0.184 0.000 1.156 78 Y CA 0.922 58.965 58.100 -0.096 0.000 1.419 78 Y CB 0.443 38.890 38.460 -0.021 0.000 1.250 78 Y HN 0.714 nan 8.280 nan 0.000 0.540 79 H N 3.826 122.435 119.070 -0.768 0.000 2.501 79 H HA 0.533 5.069 4.556 -0.033 0.000 0.281 79 H C -0.227 174.556 175.328 -0.909 0.000 0.988 79 H CA 0.798 56.452 56.048 -0.655 0.000 1.232 79 H CB 0.725 30.237 29.762 -0.417 0.000 1.455 79 H HN 0.603 nan 8.280 nan 0.000 0.501 80 A N -0.583 121.614 122.820 -1.038 0.000 2.590 80 A HA 0.530 4.829 4.320 -0.036 0.000 0.294 80 A C 0.198 177.678 177.584 -0.174 0.000 1.046 80 A CA 0.117 51.909 52.037 -0.409 0.000 0.684 80 A CB 0.659 19.559 19.000 -0.167 0.000 1.279 80 A HN 0.640 nan 8.150 nan 0.000 0.415 81 G N 0.851 109.641 108.800 -0.017 0.000 2.584 81 G HA2 0.060 3.999 3.960 -0.036 0.000 0.229 81 G HA3 0.060 3.999 3.960 -0.036 0.000 0.229 81 G C -0.546 174.315 174.900 -0.065 0.000 1.320 81 G CA 0.039 44.935 45.100 -0.341 0.000 0.891 81 G HN 1.149 nan 8.290 nan 0.000 0.573 82 D N 2.595 122.876 120.400 -0.198 0.000 2.362 82 D HA 0.374 4.993 4.640 -0.036 0.000 0.238 82 D C -1.791 174.507 176.300 -0.004 0.000 1.212 82 D CA 0.058 54.011 54.000 -0.079 0.000 0.902 82 D CB 0.280 41.030 40.800 -0.083 0.000 1.180 82 D HN 0.335 nan 8.370 nan 0.000 0.445 83 P HA 0.042 nan 4.420 nan 0.000 0.268 83 P C -0.213 177.076 177.300 -0.019 0.000 1.204 83 P CA -0.457 62.589 63.100 -0.089 0.000 0.768 83 P CB 0.574 32.184 31.700 -0.149 0.000 0.842 84 L N 3.965 125.206 121.223 0.031 0.000 2.313 84 L HA 0.133 4.452 4.340 -0.036 0.000 0.282 84 L C 0.411 177.225 176.870 -0.094 0.000 1.092 84 L CA 0.322 55.183 54.840 0.036 0.000 0.831 84 L CB 0.105 42.255 42.059 0.152 0.000 1.159 84 L HN 0.278 nan 8.230 nan 0.000 0.442 85 Q N 6.241 125.969 119.800 -0.121 0.000 2.337 85 Q HA 0.311 4.630 4.340 -0.036 0.000 0.255 85 Q C -1.019 174.714 176.000 -0.445 0.000 0.997 85 Q CA -0.195 55.444 55.803 -0.274 0.000 0.925 85 Q CB 1.110 29.712 28.738 -0.227 0.000 1.212 85 Q HN 0.607 nan 8.270 nan 0.000 0.436 86 L N 4.337 125.254 121.223 -0.510 0.000 2.257 86 L HA 0.244 4.563 4.340 -0.036 0.000 0.290 86 L C -0.099 176.464 176.870 -0.512 0.000 1.044 86 L CA -0.524 54.009 54.840 -0.512 0.000 0.810 86 L CB 0.497 42.209 42.059 -0.578 0.000 1.193 86 L HN 0.528 nan 8.230 nan 0.000 0.425 87 H N 4.322 123.363 119.070 -0.048 0.000 2.690 87 H HA 0.300 4.836 4.556 -0.033 0.000 0.289 87 H C -0.691 174.688 175.328 0.085 0.000 1.089 87 H CA -0.404 55.685 56.048 0.070 0.000 1.299 87 H CB 1.204 31.098 29.762 0.220 0.000 1.405 87 H HN 0.193 nan 8.280 nan 0.000 0.463 88 V N 6.193 126.081 119.914 -0.044 0.000 2.378 88 V HA 0.258 4.356 4.120 -0.036 0.000 0.288 88 V C 0.518 176.612 176.094 0.000 0.000 1.016 88 V CA -0.625 61.672 62.300 -0.006 0.000 0.840 88 V CB 1.528 33.281 31.823 -0.116 0.000 0.994 88 V HN 0.584 nan 8.190 nan 0.000 0.431 89 I N 6.035 126.666 120.570 0.103 0.000 2.307 89 I HA 0.349 4.498 4.170 -0.036 0.000 0.287 89 I C -0.224 175.952 176.117 0.098 0.000 1.054 89 I CA -0.251 61.071 61.300 0.036 0.000 1.218 89 I CB 0.906 38.831 38.000 -0.126 0.000 1.398 89 I HN 0.385 nan 8.210 nan 0.000 0.475 90 L N 6.545 127.780 121.223 0.020 0.000 2.331 90 L HA 0.218 4.536 4.340 -0.036 0.000 0.278 90 L C 1.607 178.353 176.870 -0.207 0.000 1.106 90 L CA -0.124 54.688 54.840 -0.046 0.000 0.824 90 L CB 1.022 43.043 42.059 -0.064 0.000 1.142 90 L HN 0.631 nan 8.230 nan 0.000 0.443 91 K N 1.513 121.665 120.400 -0.414 0.000 1.985 91 K HA -0.096 4.203 4.320 -0.036 0.000 0.210 91 K C 0.295 176.594 176.600 -0.502 0.000 1.047 91 K CA 1.311 57.043 56.287 -0.925 0.000 0.932 91 K CB 0.288 32.397 32.500 -0.651 0.000 0.716 91 K HN 0.624 nan 8.250 nan 0.000 0.439 92 D N -1.217 119.019 120.400 -0.274 0.000 2.477 92 D HA 0.260 4.878 4.640 -0.036 0.000 0.234 92 D C -2.654 173.578 176.300 -0.113 0.000 1.048 92 D CA -1.977 51.926 54.000 -0.161 0.000 0.959 92 D CB 1.883 42.611 40.800 -0.120 0.000 1.408 92 D HN -0.147 nan 8.370 nan 0.000 0.496 93 P HA 0.068 nan 4.420 nan 0.000 0.254 93 P C -0.290 176.975 177.300 -0.058 0.000 1.467 93 P CA 0.676 63.743 63.100 -0.055 0.000 1.281 93 P CB -0.138 31.539 31.700 -0.037 0.000 1.754 94 Q N 0.257 120.016 119.800 -0.069 0.000 2.179 94 Q HA 0.036 4.355 4.340 -0.036 0.000 0.213 94 Q C 0.694 176.649 176.000 -0.074 0.000 0.833 94 Q CA -0.082 55.679 55.803 -0.071 0.000 0.990 94 Q CB 0.414 29.102 28.738 -0.083 0.000 1.132 94 Q HN 0.301 nan 8.270 nan 0.000 0.493 95 D N 1.051 121.411 120.400 -0.067 0.000 2.224 95 D HA -0.134 4.484 4.640 -0.036 0.000 0.205 95 D C 1.423 177.685 176.300 -0.064 0.000 0.965 95 D CA 0.944 54.899 54.000 -0.074 0.000 0.852 95 D CB 0.381 41.157 40.800 -0.040 0.000 0.947 95 D HN 0.228 nan 8.370 nan 0.000 0.494 96 E N 0.271 120.442 120.200 -0.049 0.000 2.158 96 E HA -0.088 4.240 4.350 -0.036 0.000 0.191 96 E C 1.727 178.302 176.600 -0.042 0.000 0.982 96 E CA 1.174 57.551 56.400 -0.040 0.000 0.823 96 E CB -0.507 29.174 29.700 -0.032 0.000 0.766 96 E HN 0.592 nan 8.360 nan 0.000 0.468 97 D N 1.003 121.376 120.400 -0.046 0.000 2.347 97 D HA 0.075 4.694 4.640 -0.036 0.000 0.215 97 D C 1.377 177.650 176.300 -0.046 0.000 0.976 97 D CA 1.208 55.184 54.000 -0.041 0.000 0.884 97 D CB -0.260 40.516 40.800 -0.040 0.000 0.915 97 D HN 0.209 nan 8.370 nan 0.000 0.526 118 P HA 0.600 nan 4.420 nan 0.000 0.271 118 P C -0.015 177.302 177.300 0.029 0.000 1.218 118 P CA -0.199 62.930 63.100 0.048 0.000 0.780 118 P CB 1.204 32.939 31.700 0.057 0.000 0.901 119 K N 0.305 120.741 120.400 0.060 0.000 2.185 119 K HA 0.426 4.725 4.320 -0.036 0.000 0.240 119 K C -0.090 176.515 176.600 0.009 0.000 0.983 119 K CA -0.699 55.556 56.287 -0.053 0.000 0.873 119 K CB -0.297 32.157 32.500 -0.077 0.000 1.118 119 K HN 0.527 nan 8.250 nan 0.000 0.441 120 Y N -0.350 119.878 120.300 -0.119 0.000 3.491 120 Y HA -0.267 4.261 4.550 -0.038 0.000 0.215 120 Y C 1.514 177.403 175.900 -0.017 0.000 1.219 120 Y CA 1.212 59.171 58.100 -0.235 0.000 1.485 120 Y CB -2.484 35.535 38.460 -0.735 0.000 1.450 120 Y HN 0.787 nan 8.280 nan 0.000 0.603 121 Q N -0.814 119.065 119.800 0.132 0.000 2.432 121 Q HA 0.143 4.462 4.340 -0.036 0.000 0.205 121 Q C 0.146 176.282 176.000 0.226 0.000 0.945 121 Q CA 0.693 56.606 55.803 0.183 0.000 0.924 121 Q CB 0.605 29.396 28.738 0.089 0.000 1.016 121 Q HN 0.262 nan 8.270 nan 0.000 0.503 122 V N 1.086 121.100 119.914 0.167 0.000 2.444 122 V HA 0.224 4.322 4.120 -0.036 0.000 0.294 122 V C -1.128 175.053 176.094 0.145 0.000 1.022 122 V CA -0.873 61.516 62.300 0.148 0.000 0.850 122 V CB 1.147 33.001 31.823 0.052 0.000 0.992 122 V HN 0.101 nan 8.190 nan 0.000 0.426 123 Y N 6.012 126.351 120.300 0.065 0.000 2.387 123 Y HA 0.745 5.275 4.550 -0.033 0.000 0.336 123 Y C 0.045 175.946 175.900 0.001 0.000 1.067 123 Y CA -0.848 57.248 58.100 -0.007 0.000 1.114 123 Y CB 1.266 39.749 38.460 0.038 0.000 1.208 123 Y HN 0.546 nan 8.280 nan 0.000 0.458 124 R N 5.175 125.174 120.500 -0.835 0.000 2.574 124 R HA 0.373 4.691 4.340 -0.036 0.000 0.288 124 R C -1.359 174.368 176.300 -0.955 0.000 1.004 124 R CA -1.106 54.577 56.100 -0.694 0.000 0.895 124 R CB 2.408 32.497 30.300 -0.351 0.000 1.191 124 R HN 0.708 nan 8.270 nan 0.000 0.444 125 R N 2.868 122.966 120.500 -0.670 0.000 2.229 125 R HA 0.346 4.665 4.340 -0.036 0.000 0.332 125 R C -1.063 174.989 176.300 -0.414 0.000 0.989 125 R CA -0.378 55.443 56.100 -0.464 0.000 0.842 125 R CB 1.053 31.240 30.300 -0.189 0.000 1.119 125 R HN 0.323 nan 8.270 nan 0.000 0.456 126 V N 6.779 126.387 119.914 -0.509 0.000 2.398 126 V HA 0.299 4.397 4.120 -0.036 0.000 0.286 126 V C 0.166 176.003 176.094 -0.428 0.000 1.026 126 V CA -0.799 61.171 62.300 -0.550 0.000 0.868 126 V CB 1.621 32.860 31.823 -0.972 0.000 0.982 126 V HN 0.704 nan 8.190 nan 0.000 0.443 127 L N 5.325 126.360 121.223 -0.313 0.000 2.260 127 L HA 0.381 4.700 4.340 -0.036 0.000 0.289 127 L C -0.256 176.488 176.870 -0.211 0.000 1.057 127 L CA -0.453 54.245 54.840 -0.237 0.000 0.811 127 L CB 1.409 43.357 42.059 -0.185 0.000 1.184 127 L HN 0.400 nan 8.230 nan 0.000 0.429 128 V N 3.881 123.696 119.914 -0.164 0.000 2.372 128 V HA 0.666 4.764 4.120 -0.036 0.000 0.261 128 V C 0.701 176.740 176.094 -0.090 0.000 1.055 128 V CA -0.003 62.263 62.300 -0.058 0.000 0.930 128 V CB 0.396 32.261 31.823 0.071 0.000 1.031 128 V HN 0.953 nan 8.190 nan 0.000 0.479 129 G N 3.089 111.740 108.800 -0.248 0.000 2.550 129 G HA2 0.565 4.504 3.960 -0.036 0.000 0.293 129 G HA3 0.565 4.504 3.960 -0.036 0.000 0.293 129 G C 0.183 174.684 174.900 -0.666 0.000 1.402 129 G CA 0.093 44.749 45.100 -0.741 0.000 0.784 129 G HN 0.635 nan 8.290 nan 0.000 0.482 130 A N -0.655 121.666 122.820 -0.831 0.000 2.095 130 A HA 0.280 4.579 4.320 -0.036 0.000 0.212 130 A C 1.435 178.916 177.584 -0.172 0.000 1.162 130 A CA 0.369 52.202 52.037 -0.340 0.000 0.753 130 A CB -0.050 18.858 19.000 -0.154 0.000 0.840 130 A HN 0.438 nan 8.150 nan 0.000 0.468 131 R N 1.001 121.386 120.500 -0.191 0.000 3.710 131 R HA 0.165 4.484 4.340 -0.036 0.000 0.201 131 R C 1.130 177.373 176.300 -0.096 0.000 1.641 131 R CA 0.260 56.292 56.100 -0.113 0.000 1.390 131 R CB -0.032 30.204 30.300 -0.107 0.000 1.341 131 R HN 0.386 nan 8.270 nan 0.000 0.728 132 V N -0.861 119.010 119.914 -0.072 0.000 2.913 132 V HA -0.204 3.895 4.120 -0.036 0.000 0.260 132 V C 2.074 178.140 176.094 -0.046 0.000 1.098 132 V CA 1.597 63.863 62.300 -0.057 0.000 1.121 132 V CB -0.360 31.443 31.823 -0.035 0.000 0.714 132 V HN 0.578 nan 8.190 nan 0.000 0.487 133 E N 2.142 122.316 120.200 -0.042 0.000 2.268 133 E HA -0.225 4.103 4.350 -0.036 0.000 0.195 133 E C 1.884 178.460 176.600 -0.039 0.000 0.995 133 E CA 1.219 57.599 56.400 -0.034 0.000 0.836 133 E CB -0.378 29.305 29.700 -0.028 0.000 0.763 133 E HN 0.686 nan 8.360 nan 0.000 0.491 134 R N -0.171 120.298 120.500 -0.051 0.000 2.359 134 R HA 0.205 4.523 4.340 -0.036 0.000 0.231 134 R C 0.780 177.042 176.300 -0.063 0.000 0.913 134 R CA 0.411 56.479 56.100 -0.054 0.000 1.075 134 R CB 0.551 30.815 30.300 -0.061 0.000 1.087 134 R HN 0.367 nan 8.270 nan 0.000 0.515 135 G N 1.368 110.130 108.800 -0.064 0.000 2.157 135 G HA2 -0.267 3.671 3.960 -0.036 0.000 0.239 135 G HA3 -0.267 3.671 3.960 -0.036 0.000 0.239 135 G C -0.181 174.663 174.900 -0.093 0.000 0.982 135 G CA -0.255 44.803 45.100 -0.071 0.000 0.650 135 G HN 0.381 nan 8.290 nan 0.000 0.527 136 E N -0.445 119.692 120.200 -0.104 0.000 2.374 136 E HA 0.622 4.950 4.350 -0.036 0.000 0.260 136 E C 0.150 176.687 176.600 -0.105 0.000 1.101 136 E CA -0.248 56.073 56.400 -0.133 0.000 0.907 136 E CB 1.090 30.686 29.700 -0.175 0.000 1.014 136 E HN 0.289 nan 8.360 nan 0.000 0.427 137 L N 2.778 123.942 121.223 -0.099 0.000 2.349 137 L HA 0.217 4.536 4.340 -0.036 0.000 0.278 137 L C 1.026 177.897 176.870 0.001 0.000 0.996 137 L CA -0.417 54.404 54.840 -0.032 0.000 0.825 137 L CB 1.268 43.332 42.059 0.008 0.000 1.243 137 L HN 0.540 nan 8.230 nan 0.000 0.412 138 L N 1.481 122.720 121.223 0.026 0.000 2.079 138 L HA -0.094 4.225 4.340 -0.036 0.000 0.210 138 L C 0.901 177.842 176.870 0.119 0.000 1.081 138 L CA 1.543 56.434 54.840 0.086 0.000 0.752 138 L CB -0.128 41.980 42.059 0.082 0.000 0.896 138 L HN 0.650 nan 8.230 nan 0.000 0.433 139 Q N -1.114 118.753 119.800 0.110 0.000 2.331 139 Q HA 0.318 4.636 4.340 -0.036 0.000 0.272 139 Q C -1.939 174.173 176.000 0.187 0.000 1.062 139 Q CA -0.620 55.262 55.803 0.131 0.000 0.806 139 Q CB 2.441 31.222 28.738 0.072 0.000 1.312 139 Q HN 0.042 nan 8.270 nan 0.000 0.431 140 Y N 0.943 121.287 120.300 0.074 0.000 2.480 140 Y HA 0.382 4.907 4.550 -0.041 0.000 0.329 140 Y C -1.600 174.353 175.900 0.089 0.000 1.127 140 Y CA -0.332 57.788 58.100 0.034 0.000 1.037 140 Y CB 2.330 40.769 38.460 -0.034 0.000 1.320 140 Y HN 0.538 nan 8.280 nan 0.000 0.446 141 T N 5.755 119.879 114.554 -0.718 0.000 2.767 141 T HA 0.416 4.745 4.350 -0.036 0.000 0.284 141 T C -0.908 173.402 174.700 -0.649 0.000 0.973 141 T CA -0.509 61.318 62.100 -0.456 0.000 0.996 141 T CB 0.906 69.585 68.868 -0.315 0.000 0.927 141 T HN 0.427 nan 8.240 nan 0.000 0.456 142 V N 7.679 127.452 119.914 -0.236 0.000 2.389 142 V HA 0.241 4.340 4.120 -0.036 0.000 0.264 142 V C -2.041 173.892 176.094 -0.269 0.000 1.049 142 V CA -1.921 60.209 62.300 -0.284 0.000 0.932 142 V CB 0.413 31.907 31.823 -0.550 0.000 1.011 142 V HN 0.693 nan 8.190 nan 0.000 0.475 143 P HA 0.172 nan 4.420 nan 0.000 0.271 143 P C 0.461 177.700 177.300 -0.103 0.000 1.216 143 P CA 0.060 63.073 63.100 -0.145 0.000 0.776 143 P CB 0.568 32.194 31.700 -0.123 0.000 0.881 144 G N 1.497 110.268 108.800 -0.049 0.000 2.225 144 G HA2 0.287 4.225 3.960 -0.036 0.000 0.245 144 G HA3 0.287 4.225 3.960 -0.036 0.000 0.245 144 G C 1.064 175.980 174.900 0.026 0.000 1.249 144 G CA 0.449 45.554 45.100 0.009 0.000 0.919 144 G HN 0.859 nan 8.290 nan 0.000 0.486 145 G N 1.378 110.233 108.800 0.091 0.000 2.313 145 G HA2 0.150 4.089 3.960 -0.036 0.000 0.215 145 G HA3 0.150 4.089 3.960 -0.036 0.000 0.215 145 G C 0.878 175.914 174.900 0.227 0.000 1.023 145 G CA 0.482 45.665 45.100 0.138 0.000 0.626 145 G HN 2.060 nan 8.290 nan 0.000 0.503 146 A N 0.950 123.853 122.820 0.138 0.000 2.540 146 A HA 0.547 4.846 4.320 -0.036 0.000 0.239 146 A C 0.594 178.391 177.584 0.355 0.000 1.061 146 A CA 0.422 52.577 52.037 0.197 0.000 0.758 146 A CB -0.032 18.977 19.000 0.014 0.000 0.991 146 A HN 0.823 nan 8.150 nan 0.000 0.502 147 I N 3.211 123.977 120.570 0.327 0.000 2.371 147 I HA 0.438 4.586 4.170 -0.036 0.000 0.290 147 I C -0.225 176.076 176.117 0.308 0.000 1.028 147 I CA 0.190 61.617 61.300 0.211 0.000 1.345 147 I CB 0.186 38.081 38.000 -0.176 0.000 1.407 147 I HN 0.680 nan 8.210 nan 0.000 0.501 148 F N 4.049 123.999 119.950 -0.001 0.000 2.711 148 F HA 0.964 5.469 4.527 -0.038 0.000 0.313 148 F C -0.372 175.519 175.800 0.152 0.000 1.141 148 F CA -1.172 56.854 58.000 0.044 0.000 0.941 148 F CB 1.266 40.272 39.000 0.010 0.000 1.349 148 F HN 0.473 nan 8.300 nan 0.000 0.464 149 G N -0.145 108.765 108.800 0.182 0.000 2.608 149 G HA2 0.640 4.579 3.960 -0.036 0.000 0.291 149 G HA3 0.640 4.579 3.960 -0.036 0.000 0.291 149 G C -2.034 172.997 174.900 0.217 0.000 1.425 149 G CA -0.442 44.751 45.100 0.154 0.000 0.787 149 G HN 1.412 nan 8.290 nan 0.000 0.484 150 S N -1.261 114.559 115.700 0.200 0.000 2.570 150 S HA 0.912 5.361 4.470 -0.036 0.000 0.286 150 S C -0.256 174.472 174.600 0.214 0.000 1.099 150 S CA 0.307 58.611 58.200 0.172 0.000 0.913 150 S CB 1.942 65.270 63.200 0.212 0.000 1.085 150 S HN 2.227 nan 8.310 nan 0.000 0.480 151 S N 0.229 116.029 115.700 0.166 0.000 2.656 151 S HA 0.826 5.275 4.470 -0.036 0.000 0.273 151 S C -1.577 173.087 174.600 0.106 0.000 1.168 151 S CA -0.768 57.530 58.200 0.163 0.000 0.817 151 S CB 1.082 64.423 63.200 0.234 0.000 1.146 151 S HN 1.270 nan 8.310 nan 0.000 0.475 152 V N 1.008 120.981 119.914 0.099 0.000 2.686 152 V HA 0.805 4.903 4.120 -0.036 0.000 0.306 152 V C 0.559 176.690 176.094 0.062 0.000 1.065 152 V CA -0.485 61.856 62.300 0.068 0.000 0.894 152 V CB 1.302 33.170 31.823 0.076 0.000 1.004 152 V HN 1.410 nan 8.190 nan 0.000 0.424 153 A N 2.989 125.833 122.820 0.040 0.000 2.520 153 A HA 0.557 4.856 4.320 -0.036 0.000 0.235 153 A C 1.375 178.984 177.584 0.041 0.000 1.065 153 A CA 0.656 52.715 52.037 0.037 0.000 0.764 153 A CB 0.437 19.448 19.000 0.019 0.000 1.002 153 A HN 1.552 nan 8.150 nan 0.000 0.502 154 A N 1.357 124.203 122.820 0.043 0.000 2.030 154 A HA 0.476 4.775 4.320 -0.036 0.000 0.215 154 A C 1.072 178.678 177.584 0.036 0.000 1.164 154 A CA 1.812 53.876 52.037 0.045 0.000 0.697 154 A CB -0.590 18.437 19.000 0.046 0.000 0.827 154 A HN 1.388 nan 8.150 nan 0.000 0.457 155 D N -3.264 117.152 120.400 0.028 0.000 2.752 155 D HA 0.611 5.229 4.640 -0.036 0.000 0.313 155 D C 0.451 176.759 176.300 0.014 0.000 1.225 155 D CA -0.044 53.969 54.000 0.021 0.000 0.976 155 D CB 0.155 40.968 40.800 0.021 0.000 1.443 155 D HN 1.707 nan 8.370 nan 0.000 0.515 156 G N -2.104 106.702 108.800 0.010 0.000 2.725 156 G HA2 0.336 4.274 3.960 -0.036 0.000 0.220 156 G HA3 0.336 4.274 3.960 -0.036 0.000 0.220 156 G C 1.312 176.210 174.900 -0.003 0.000 1.357 156 G CA 1.258 46.360 45.100 0.003 0.000 0.866 156 G HN 2.002 nan 8.290 nan 0.000 0.548 157 A N -1.328 121.487 122.820 -0.009 0.000 1.972 157 A HA 0.112 4.410 4.320 -0.036 0.000 0.219 157 A C 1.730 179.299 177.584 -0.025 0.000 1.169 157 A CA 2.378 54.406 52.037 -0.017 0.000 0.635 157 A CB -0.231 18.757 19.000 -0.020 0.000 0.810 157 A HN 0.659 nan 8.150 nan 0.000 0.446 158 D N -0.546 119.839 120.400 -0.025 0.000 2.325 158 D HA 0.206 4.825 4.640 -0.036 0.000 0.225 158 D C 0.567 176.853 176.300 -0.024 0.000 1.096 158 D CA 0.833 54.813 54.000 -0.035 0.000 0.844 158 D CB 0.276 41.053 40.800 -0.038 0.000 0.925 158 D HN 0.368 nan 8.370 nan 0.000 0.513 159 G N -0.084 108.708 108.800 -0.012 0.000 3.446 159 G HA2 0.430 4.368 3.960 -0.036 0.000 0.314 159 G HA3 0.430 4.368 3.960 -0.036 0.000 0.314 159 G C 0.218 175.122 174.900 0.007 0.000 1.539 159 G CA -0.190 44.910 45.100 0.000 0.000 0.848 159 G HN 0.136 nan 8.290 nan 0.000 0.488 160 Q N -0.277 119.522 119.800 -0.000 0.000 2.445 160 Q HA 0.650 4.969 4.340 -0.036 0.000 0.257 160 Q C 2.225 178.241 176.000 0.026 0.000 0.806 160 Q CA 1.482 57.293 55.803 0.012 0.000 0.987 160 Q CB 0.047 28.788 28.738 0.005 0.000 1.248 160 Q HN 1.171 nan 8.270 nan 0.000 0.542 161 A N -0.053 122.765 122.820 -0.003 0.000 1.968 161 A HA 0.438 4.736 4.320 -0.036 0.000 0.217 161 A C 2.197 179.877 177.584 0.160 0.000 1.169 161 A CA 1.858 53.909 52.037 0.023 0.000 0.638 161 A CB -0.379 18.490 19.000 -0.219 0.000 0.812 161 A HN 1.869 nan 8.150 nan 0.000 0.446 162 G N -2.783 106.083 108.800 0.110 0.000 2.157 162 G HA2 -0.215 3.724 3.960 -0.036 0.000 0.239 162 G HA3 -0.215 3.724 3.960 -0.036 0.000 0.239 162 G C 0.061 175.143 174.900 0.303 0.000 0.982 162 G CA 0.757 45.974 45.100 0.194 0.000 0.650 162 G HN 1.863 nan 8.290 nan 0.000 0.527 163 Y N -2.433 117.917 120.300 0.082 0.000 2.741 163 Y HA 0.781 5.306 4.550 -0.041 0.000 0.339 163 Y C -0.650 175.299 175.900 0.082 0.000 1.226 163 Y CA -0.827 57.319 58.100 0.076 0.000 1.072 163 Y CB 0.689 39.199 38.460 0.083 0.000 1.331 163 Y HN 0.642 nan 8.280 nan 0.000 0.453 164 S N 1.280 117.028 115.700 0.080 0.000 2.541 164 S HA 0.753 5.202 4.470 -0.036 0.000 0.280 164 S C -2.273 172.410 174.600 0.137 0.000 1.112 164 S CA -0.587 57.628 58.200 0.026 0.000 0.925 164 S CB 1.459 64.715 63.200 0.092 0.000 1.067 164 S HN 0.926 nan 8.310 nan 0.000 0.479 165 L N 6.089 127.352 121.223 0.066 0.000 2.381 165 L HA 0.891 5.210 4.340 -0.036 0.000 0.274 165 L C -1.002 175.880 176.870 0.020 0.000 0.988 165 L CA -0.464 54.371 54.840 -0.008 0.000 0.824 165 L CB 1.601 43.493 42.059 -0.277 0.000 1.263 165 L HN 0.564 nan 8.230 nan 0.000 0.410 166 V N 0.809 120.832 119.914 0.181 0.000 3.130 166 V HA 0.785 4.883 4.120 -0.036 0.000 0.310 166 V C -0.382 175.885 176.094 0.289 0.000 1.158 166 V CA -0.569 61.833 62.300 0.171 0.000 1.029 166 V CB 1.809 33.844 31.823 0.354 0.000 1.057 166 V HN 0.743 nan 8.190 nan 0.000 0.436 167 S N 0.312 116.064 115.700 0.087 0.000 2.525 167 S HA 0.752 5.201 4.470 -0.036 0.000 0.290 167 S C -0.521 174.035 174.600 -0.073 0.000 1.152 167 S CA -0.363 57.907 58.200 0.116 0.000 1.072 167 S CB 1.160 64.484 63.200 0.207 0.000 1.027 167 S HN 1.006 nan 8.310 nan 0.000 0.500 168 C N 2.768 121.949 119.300 -0.198 0.000 2.561 168 C HA 0.737 5.175 4.460 -0.036 0.000 0.319 168 C C -0.560 174.281 174.990 -0.247 0.000 1.198 168 C CA -0.762 58.021 59.018 -0.392 0.000 1.665 168 C CB 0.330 27.621 27.740 -0.748 0.000 2.258 168 C HN 0.766 nan 8.230 nan 0.000 0.493 169 I N 1.967 122.414 120.570 -0.204 0.000 2.512 169 I HA 0.424 4.573 4.170 -0.036 0.000 0.287 169 I C -0.562 175.529 176.117 -0.045 0.000 1.069 169 I CA -0.117 61.135 61.300 -0.080 0.000 1.056 169 I CB 1.739 39.713 38.000 -0.044 0.000 1.229 169 I HN 0.352 nan 8.210 nan 0.000 0.429 170 V N 4.439 124.366 119.914 0.023 0.000 2.394 170 V HA 0.700 4.798 4.120 -0.036 0.000 0.282 170 V C -0.062 176.104 176.094 0.121 0.000 1.031 170 V CA -0.403 61.945 62.300 0.081 0.000 0.881 170 V CB 1.436 33.352 31.823 0.155 0.000 0.982 170 V HN 0.744 nan 8.190 nan 0.000 0.451 171 S N 6.286 122.046 115.700 0.100 0.000 2.720 171 S HA 0.601 5.050 4.470 -0.036 0.000 0.278 171 S C -2.839 171.807 174.600 0.077 0.000 1.172 171 S CA -1.035 57.234 58.200 0.115 0.000 1.019 171 S CB 1.932 65.203 63.200 0.118 0.000 1.049 171 S HN 0.529 nan 8.310 nan 0.000 0.483 172 P HA 0.241 nan 4.420 nan 0.000 0.269 172 P C 0.436 177.795 177.300 0.099 0.000 1.217 172 P CA -0.041 63.111 63.100 0.087 0.000 0.783 172 P CB 0.255 31.988 31.700 0.054 0.000 0.898 173 G N 1.122 109.987 108.800 0.108 0.000 2.559 173 G HA2 0.100 4.038 3.960 -0.036 0.000 0.235 173 G HA3 0.100 4.038 3.960 -0.036 0.000 0.235 173 G C -0.536 174.443 174.900 0.132 0.000 1.266 173 G CA -0.369 44.809 45.100 0.129 0.000 0.847 173 G HN 0.410 nan 8.290 nan 0.000 0.583 174 F N 1.294 121.249 119.950 0.009 0.000 2.563 174 F HA 0.291 4.799 4.527 -0.033 0.000 0.363 174 F C 0.404 176.190 175.800 -0.024 0.000 1.123 174 F CA 0.256 58.245 58.000 -0.018 0.000 1.307 174 F CB 0.825 39.776 39.000 -0.082 0.000 1.115 174 F HN 0.393 nan 8.300 nan 0.000 0.592 175 D N 4.407 124.265 120.400 -0.903 0.000 2.977 175 D HA 0.048 4.667 4.640 -0.036 0.000 0.220 175 D C 0.010 175.758 176.300 -0.920 0.000 1.267 175 D CA -0.377 53.234 54.000 -0.648 0.000 0.884 175 D CB 0.987 41.648 40.800 -0.232 0.000 1.667 175 D HN 0.525 nan 8.370 nan 0.000 0.536 176 Y N 2.109 122.084 120.300 -0.541 0.000 2.384 176 Y HA -0.088 4.445 4.550 -0.028 0.000 0.289 176 Y C 2.332 178.171 175.900 -0.101 0.000 1.152 176 Y CA 1.177 59.110 58.100 -0.278 0.000 1.258 176 Y CB 0.048 38.469 38.460 -0.066 0.000 0.979 176 Y HN 0.331 nan 8.280 nan 0.000 0.549 177 R N -0.370 120.145 120.500 0.025 0.000 2.189 177 R HA -0.106 4.212 4.340 -0.036 0.000 0.218 177 R C 1.110 177.423 176.300 0.023 0.000 1.074 177 R CA 1.278 57.399 56.100 0.035 0.000 0.991 177 R CB -0.076 30.228 30.300 0.007 0.000 0.883 177 R HN 0.318 nan 8.270 nan 0.000 0.457 178 D N -0.142 120.238 120.400 -0.034 0.000 2.333 178 D HA -0.070 4.549 4.640 -0.036 0.000 0.208 178 D C 0.053 176.398 176.300 0.076 0.000 0.984 178 D CA 0.320 54.316 54.000 -0.007 0.000 0.873 178 D CB 0.013 40.779 40.800 -0.057 0.000 0.935 178 D HN 0.041 nan 8.370 nan 0.000 0.521 179 F N 2.244 122.173 119.950 -0.035 0.000 2.506 179 F HA 0.132 4.635 4.527 -0.040 0.000 0.371 179 F C 0.331 176.160 175.800 0.049 0.000 1.078 179 F CA -0.275 57.786 58.000 0.102 0.000 1.195 179 F CB 0.495 39.635 39.000 0.234 0.000 1.099 179 F HN -0.309 nan 8.300 nan 0.000 0.548 180 E N 6.845 126.727 120.200 -0.531 0.000 2.191 180 E HA 0.396 4.724 4.350 -0.036 0.000 0.263 180 E C -1.531 174.449 176.600 -1.035 0.000 0.881 180 E CA -1.012 55.014 56.400 -0.624 0.000 0.757 180 E CB 1.395 30.832 29.700 -0.438 0.000 1.147 180 E HN 0.688 nan 8.360 nan 0.000 0.414 181 I N 3.966 124.017 120.570 -0.865 0.000 2.676 181 I HA 0.521 4.670 4.170 -0.036 0.000 0.309 181 I C -1.436 174.279 176.117 -0.671 0.000 0.990 181 I CA -0.392 60.537 61.300 -0.618 0.000 1.168 181 I CB 0.816 38.744 38.000 -0.119 0.000 1.343 181 I HN 0.529 nan 8.210 nan 0.000 0.482 182 F N 2.036 121.994 119.950 0.013 0.000 2.611 182 F HA 0.649 5.153 4.527 -0.038 0.000 0.324 182 F C 0.055 175.904 175.800 0.082 0.000 1.061 182 F CA -0.632 57.385 58.000 0.028 0.000 0.954 182 F CB 2.069 41.071 39.000 0.003 0.000 1.301 182 F HN 0.453 nan 8.300 nan 0.000 0.482 183 T N -2.059 112.661 114.554 0.276 0.000 2.932 183 T HA 0.316 4.645 4.350 -0.036 0.000 0.289 183 T C 0.425 175.209 174.700 0.141 0.000 1.039 183 T CA -0.804 61.408 62.100 0.186 0.000 1.024 183 T CB 1.931 70.868 68.868 0.115 0.000 1.090 183 T HN 0.647 nan 8.240 nan 0.000 0.496 184 Q N 0.685 120.546 119.800 0.102 0.000 2.030 184 Q HA -0.153 4.165 4.340 -0.036 0.000 0.204 184 Q C 2.649 178.669 176.000 0.033 0.000 0.986 184 Q CA 1.760 57.596 55.803 0.056 0.000 0.843 184 Q CB -0.625 28.141 28.738 0.046 0.000 0.904 184 Q HN 0.911 nan 8.270 nan 0.000 0.420 185 A N 0.932 123.772 122.820 0.034 0.000 1.917 185 A HA -0.325 3.974 4.320 -0.036 0.000 0.219 185 A C 2.011 179.600 177.584 0.007 0.000 1.182 185 A CA 1.926 53.972 52.037 0.015 0.000 0.633 185 A CB -0.707 18.303 19.000 0.017 0.000 0.819 185 A HN 0.445 nan 8.150 nan 0.000 0.448 186 Q N -0.658 119.163 119.800 0.035 0.000 2.020 186 Q HA -0.117 4.201 4.340 -0.036 0.000 0.202 186 Q C 2.059 178.043 176.000 -0.026 0.000 0.982 186 Q CA 1.613 57.440 55.803 0.040 0.000 0.838 186 Q CB -0.189 28.630 28.738 0.136 0.000 0.899 186 Q HN 0.701 nan 8.270 nan 0.000 0.423 187 L N -0.190 121.012 121.223 -0.034 0.000 2.156 187 L HA -0.146 4.173 4.340 -0.036 0.000 0.208 187 L C 2.530 179.341 176.870 -0.098 0.000 1.095 187 L CA 0.346 55.115 54.840 -0.119 0.000 0.770 187 L CB -0.275 41.714 42.059 -0.118 0.000 0.914 187 L HN 0.363 nan 8.230 nan 0.000 0.439 188 M N -0.501 119.068 119.600 -0.052 0.000 2.159 188 M HA -0.176 4.282 4.480 -0.036 0.000 0.263 188 M C 2.219 178.475 176.300 -0.073 0.000 1.063 188 M CA 1.561 56.837 55.300 -0.041 0.000 1.110 188 M CB -0.878 31.709 32.600 -0.022 0.000 1.374 188 M HN 0.225 nan 8.290 nan 0.000 0.411 189 E N 0.170 120.313 120.200 -0.096 0.000 2.031 189 E HA -0.150 4.179 4.350 -0.036 0.000 0.193 189 E C 2.243 178.731 176.600 -0.186 0.000 0.994 189 E CA 1.217 57.551 56.400 -0.111 0.000 0.800 189 E CB -0.369 29.273 29.700 -0.097 0.000 0.752 189 E HN 0.491 nan 8.360 nan 0.000 0.447 190 L N -0.673 120.342 121.223 -0.348 0.000 2.044 190 L HA -0.121 4.197 4.340 -0.036 0.000 0.205 190 L C 0.637 177.126 176.870 -0.635 0.000 1.075 190 L CA 0.920 55.358 54.840 -0.670 0.000 0.747 190 L CB -0.022 41.318 42.059 -1.199 0.000 0.903 190 L HN 0.126 nan 8.230 nan 0.000 0.435 191 Y N -1.471 118.812 120.300 -0.029 0.000 2.470 191 Y HA 0.279 4.808 4.550 -0.034 0.000 0.352 191 Y C -1.755 174.144 175.900 -0.000 0.000 0.967 191 Y CA -2.862 55.251 58.100 0.021 0.000 1.121 191 Y CB -0.531 37.979 38.460 0.084 0.000 1.149 191 Y HN -0.030 nan 8.280 nan 0.000 0.641 192 P HA -0.249 nan 4.420 nan 0.000 0.216 192 P C 1.481 178.757 177.300 -0.039 0.000 1.150 192 P CA 1.547 64.647 63.100 0.000 0.000 0.837 192 P CB 0.380 32.067 31.700 -0.022 0.000 0.786 193 Q N 0.196 119.934 119.800 -0.103 0.000 2.325 193 Q HA -0.207 4.112 4.340 -0.036 0.000 0.211 193 Q C 0.773 176.576 176.000 -0.329 0.000 0.988 193 Q CA 1.598 57.263 55.803 -0.231 0.000 0.887 193 Q CB -1.537 27.020 28.738 -0.303 0.000 0.915 193 Q HN 0.483 nan 8.270 nan 0.000 0.440 194 H N 0.780 119.837 119.070 -0.022 0.000 2.605 194 H HA 0.206 4.742 4.556 -0.034 0.000 0.308 194 H C 1.144 176.408 175.328 -0.106 0.000 1.080 194 H CA 0.298 56.290 56.048 -0.094 0.000 1.119 194 H CB 0.152 29.851 29.762 -0.105 0.000 1.479 194 H HN 0.538 nan 8.280 nan 0.000 0.537 195 E N 1.612 121.801 120.200 -0.018 0.000 2.097 195 E HA -0.214 4.115 4.350 -0.036 0.000 0.196 195 E C 2.151 178.724 176.600 -0.046 0.000 1.000 195 E CA 1.248 57.633 56.400 -0.025 0.000 0.804 195 E CB 0.252 29.933 29.700 -0.031 0.000 0.740 195 E HN 0.472 nan 8.360 nan 0.000 0.454 196 A N 0.674 123.452 122.820 -0.070 0.000 1.865 196 A HA -0.170 4.129 4.320 -0.036 0.000 0.217 196 A C 2.448 179.954 177.584 -0.131 0.000 1.191 196 A CA 1.671 53.654 52.037 -0.090 0.000 0.623 196 A CB -1.041 17.900 19.000 -0.098 0.000 0.826 196 A HN 0.313 nan 8.150 nan 0.000 0.444 197 V N 0.038 119.830 119.914 -0.203 0.000 2.427 197 V HA -0.190 3.908 4.120 -0.036 0.000 0.248 197 V C 2.266 178.261 176.094 -0.165 0.000 1.051 197 V CA 2.048 64.190 62.300 -0.264 0.000 1.048 197 V CB -0.452 31.107 31.823 -0.441 0.000 0.666 197 V HN 0.553 nan 8.190 nan 0.000 0.456 198 I N -0.209 120.301 120.570 -0.100 0.000 2.179 198 I HA -0.251 3.898 4.170 -0.036 0.000 0.242 198 I C 2.553 178.650 176.117 -0.033 0.000 1.088 198 I CA 1.905 63.173 61.300 -0.052 0.000 1.357 198 I CB -0.457 37.530 38.000 -0.021 0.000 1.051 198 I HN 0.220 nan 8.210 nan 0.000 0.409 199 K N 0.076 120.455 120.400 -0.035 0.000 2.362 199 K HA -0.198 4.101 4.320 -0.036 0.000 0.200 199 K C 2.044 178.632 176.600 -0.021 0.000 1.046 199 K CA 0.877 57.154 56.287 -0.017 0.000 0.952 199 K CB -0.029 32.461 32.500 -0.017 0.000 0.753 199 K HN 0.435 nan 8.250 nan 0.000 0.466 200 Q N -0.510 119.252 119.800 -0.062 0.000 2.324 200 Q HA 0.031 4.349 4.340 -0.036 0.000 0.207 200 Q C 1.537 177.483 176.000 -0.090 0.000 0.928 200 Q CA 0.525 56.280 55.803 -0.080 0.000 0.890 200 Q CB 0.516 29.169 28.738 -0.141 0.000 1.001 200 Q HN 0.128 nan 8.270 nan 0.000 0.517 201 M N -0.575 118.960 119.600 -0.109 0.000 2.538 201 M HA 0.358 4.816 4.480 -0.036 0.000 0.259 201 M C 0.406 176.710 176.300 0.008 0.000 1.217 201 M CA 0.131 55.364 55.300 -0.111 0.000 1.131 201 M CB 0.326 32.821 32.600 -0.175 0.000 1.382 201 M HN 0.052 nan 8.290 nan 0.000 0.520 202 A N 0.454 123.291 122.820 0.029 0.000 2.327 202 A HA 0.488 4.787 4.320 -0.036 0.000 0.283 202 A C -0.845 176.795 177.584 0.092 0.000 1.127 202 A CA -0.393 51.683 52.037 0.064 0.000 0.810 202 A CB 0.048 19.091 19.000 0.071 0.000 1.066 202 A HN 0.255 nan 8.150 nan 0.000 0.492 203 Y N 0.483 120.826 120.300 0.072 0.000 2.757 203 Y HA 0.295 4.825 4.550 -0.035 0.000 0.344 203 Y C 1.460 177.358 175.900 -0.003 0.000 1.263 203 Y CA 1.230 59.298 58.100 -0.054 0.000 1.493 203 Y CB 0.219 38.600 38.460 -0.131 0.000 1.342 203 Y HN 0.919 nan 8.280 nan 0.000 0.627 204 E N 0.000 120.309 120.200 0.182 0.000 2.725 204 E HA 0.000 4.329 4.350 -0.036 0.000 0.291 204 E CA 0.000 56.456 56.400 0.094 0.000 0.976 204 E CB 0.000 29.740 29.700 0.067 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440