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 3khx_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMWKEKVQQY EDQIINDLKG LLAIESVRDD AKASEDAPVG PGPRKALDYM DATA SEQUENCE YEIAHRDGFT THDVDHIAGR IEAGKGNDVL GILCHVDVVP AGDGWDSNPF DATA SEQUENCE EPVVTEDAII ARGTLDDKGP TIAAYYAIKI LEDMNVDWKK RIHMIIGTDE DATA SEQUENCE ESDWKcTDRY FKTEEMPTLG FAPDAEFPcI HGEKGITTFD LVQNKLTEDQ DATA SEQUENCE DEPDYELITF KSGERYNMVP DHAEARVLVK ENMTDVIQDF EYFLEQNHLQ DATA SEQUENCE GDSTVDSGIL VLTVEGKAVH XXXXXXGVNA GLYLLKFLAS LNLDNNAQAF DATA SEQUENCE VAFSNRYLFN SDFGEKMGMK XXXXXXXDVT TNIGVITYDN ENAGLFGINL DATA SEQUENCE RYPEGFEFEK AMDRFANEIQ QYGFEVKLGK VQPPHYVDKN DPFVQKLVTA DATA SEQUENCE YRNQTNXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQKNEYITKK DATA SEQUENCE QLFNATSIYL EAIYSLCVEE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.574 174.600 -0.044 0.000 1.055 0 S CA 0.000 58.221 58.200 0.036 0.000 1.107 0 S CB 0.000 63.212 63.200 0.021 0.000 0.593 1 M N 0.305 119.790 119.600 -0.192 0.000 2.200 1 M HA 0.062 4.280 4.480 -0.436 0.000 0.265 1 M C 1.208 177.354 176.300 -0.257 0.000 1.066 1 M CA 1.575 56.694 55.300 -0.302 0.000 1.127 1 M CB -0.546 31.741 32.600 -0.523 0.000 1.379 1 M HN 0.557 nan 8.290 nan 0.000 0.420 2 W N 1.036 122.314 121.300 -0.037 0.000 2.353 2 W HA -0.232 4.167 4.660 -0.435 0.000 0.319 2 W C 2.533 179.056 176.519 0.006 0.000 1.207 2 W CA 1.193 58.523 57.345 -0.025 0.000 1.291 2 W CB -0.643 28.806 29.460 -0.018 0.000 1.159 2 W HN 0.158 nan 8.180 nan 0.000 0.478 3 K N 1.048 121.605 120.400 0.262 0.000 2.113 3 K HA -0.271 3.788 4.320 -0.436 0.000 0.208 3 K C 1.912 178.574 176.600 0.104 0.000 1.047 3 K CA 2.071 58.458 56.287 0.166 0.000 0.928 3 K CB -0.282 32.292 32.500 0.123 0.000 0.716 3 K HN 0.333 nan 8.250 nan 0.000 0.446 4 E N -0.397 119.841 120.200 0.063 0.000 2.478 4 E HA -0.116 3.972 4.350 -0.436 0.000 0.194 4 E C 1.628 178.262 176.600 0.057 0.000 1.045 4 E CA 0.391 56.810 56.400 0.032 0.000 0.868 4 E CB 0.196 29.895 29.700 -0.001 0.000 0.885 4 E HN 0.174 nan 8.360 nan 0.000 0.505 5 K N 0.516 120.974 120.400 0.097 0.000 2.167 5 K HA 0.001 4.060 4.320 -0.436 0.000 0.203 5 K C 1.768 178.500 176.600 0.220 0.000 1.052 5 K CA 0.759 57.135 56.287 0.148 0.000 0.956 5 K CB 0.326 32.922 32.500 0.160 0.000 0.735 5 K HN 0.032 nan 8.250 nan 0.000 0.451 6 V N 0.991 121.016 119.914 0.184 0.000 2.871 6 V HA -0.176 3.682 4.120 -0.436 0.000 0.256 6 V C 2.720 178.877 176.094 0.105 0.000 1.082 6 V CA 1.987 64.400 62.300 0.188 0.000 1.105 6 V CB -0.247 31.694 31.823 0.196 0.000 0.713 6 V HN 0.502 nan 8.190 nan 0.000 0.473 7 Q N -0.224 119.594 119.800 0.029 0.000 2.135 7 Q HA -0.316 3.762 4.340 -0.436 0.000 0.204 7 Q C 1.985 177.963 176.000 -0.038 0.000 0.981 7 Q CA 2.175 57.929 55.803 -0.081 0.000 0.856 7 Q CB -0.792 27.910 28.738 -0.059 0.000 0.902 7 Q HN 0.776 nan 8.270 nan 0.000 0.425 8 Q N -1.725 118.114 119.800 0.065 0.000 2.436 8 Q HA -0.017 4.061 4.340 -0.436 0.000 0.209 8 Q C 0.566 176.540 176.000 -0.045 0.000 0.965 8 Q CA 0.947 56.760 55.803 0.016 0.000 0.910 8 Q CB 0.121 28.877 28.738 0.030 0.000 0.980 8 Q HN 0.895 nan 8.270 nan 0.000 0.491 9 Y N -0.533 119.774 120.300 0.012 0.000 2.584 9 Y HA 0.145 4.430 4.550 -0.442 0.000 0.254 9 Y C 1.437 177.320 175.900 -0.029 0.000 1.177 9 Y CA -0.357 57.767 58.100 0.040 0.000 1.216 9 Y CB 0.642 39.175 38.460 0.122 0.000 1.172 9 Y HN 0.090 nan 8.280 nan 0.000 0.529 10 E N 0.580 120.795 120.200 0.025 0.000 2.058 10 E HA -0.218 3.870 4.350 -0.436 0.000 0.194 10 E C 1.075 177.730 176.600 0.091 0.000 0.997 10 E CA 1.687 58.069 56.400 -0.031 0.000 0.801 10 E CB 0.094 29.608 29.700 -0.311 0.000 0.746 10 E HN 0.477 nan 8.360 nan 0.000 0.450 11 D N 0.439 120.865 120.400 0.043 0.000 2.104 11 D HA -0.170 4.208 4.640 -0.436 0.000 0.194 11 D C 2.025 178.373 176.300 0.081 0.000 0.994 11 D CA 1.140 55.176 54.000 0.062 0.000 0.830 11 D CB -0.263 40.559 40.800 0.037 0.000 0.959 11 D HN 0.249 nan 8.370 nan 0.000 0.452 12 Q N -0.063 119.786 119.800 0.081 0.000 2.084 12 Q HA -0.082 3.996 4.340 -0.436 0.000 0.202 12 Q C 2.467 178.486 176.000 0.031 0.000 0.978 12 Q CA 0.731 56.616 55.803 0.137 0.000 0.844 12 Q CB -0.028 28.876 28.738 0.277 0.000 0.898 12 Q HN 0.339 nan 8.270 nan 0.000 0.426 13 I N 0.102 120.543 120.570 -0.215 0.000 2.142 13 I HA -0.285 3.624 4.170 -0.436 0.000 0.240 13 I C 2.234 178.341 176.117 -0.016 0.000 1.078 13 I CA 0.907 62.005 61.300 -0.337 0.000 1.343 13 I CB -0.158 37.716 38.000 -0.210 0.000 1.046 13 I HN 0.170 nan 8.210 nan 0.000 0.405 14 I N 1.039 121.653 120.570 0.072 0.000 2.226 14 I HA -0.301 3.608 4.170 -0.436 0.000 0.245 14 I C 2.207 178.377 176.117 0.090 0.000 1.100 14 I CA 1.614 62.964 61.300 0.083 0.000 1.374 14 I CB -0.523 37.551 38.000 0.124 0.000 1.057 14 I HN 0.230 nan 8.210 nan 0.000 0.413 15 N N 0.758 119.522 118.700 0.106 0.000 2.069 15 N HA -0.193 4.285 4.740 -0.436 0.000 0.191 15 N C 1.547 177.157 175.510 0.166 0.000 1.031 15 N CA 1.745 54.870 53.050 0.124 0.000 0.852 15 N CB -0.561 38.001 38.487 0.126 0.000 1.018 15 N HN 0.362 nan 8.380 nan 0.000 0.423 16 D N 0.644 121.172 120.400 0.213 0.000 2.117 16 D HA -0.112 4.266 4.640 -0.436 0.000 0.197 16 D C 2.040 178.489 176.300 0.249 0.000 0.987 16 D CA 0.369 54.544 54.000 0.292 0.000 0.829 16 D CB -0.428 40.590 40.800 0.364 0.000 0.961 16 D HN 0.105 nan 8.370 nan 0.000 0.460 17 L N 1.299 122.615 121.223 0.154 0.000 2.046 17 L HA -0.160 3.918 4.340 -0.436 0.000 0.208 17 L C 1.843 178.733 176.870 0.034 0.000 1.077 17 L CA 1.780 56.668 54.840 0.079 0.000 0.747 17 L CB -0.388 41.697 42.059 0.043 0.000 0.896 17 L HN -0.109 nan 8.230 nan 0.000 0.432 18 K N -0.688 119.744 120.400 0.054 0.000 2.009 18 K HA -0.117 3.941 4.320 -0.436 0.000 0.210 18 K C 2.038 178.635 176.600 -0.004 0.000 1.049 18 K CA 1.307 57.613 56.287 0.031 0.000 0.929 18 K CB -0.879 31.653 32.500 0.054 0.000 0.714 18 K HN 0.537 nan 8.250 nan 0.000 0.440 19 G N 1.810 110.637 108.800 0.045 0.000 2.505 19 G HA2 -0.278 3.420 3.960 -0.436 0.000 0.220 19 G HA3 -0.278 3.420 3.960 -0.436 0.000 0.220 19 G C 1.439 176.023 174.900 -0.527 0.000 1.145 19 G CA 0.888 45.970 45.100 -0.030 0.000 0.761 19 G HN 0.166 nan 8.290 nan 0.000 0.571 20 L N 0.225 121.122 121.223 -0.544 0.000 2.095 20 L HA 0.258 4.336 4.340 -0.436 0.000 0.204 20 L C 2.679 179.374 176.870 -0.291 0.000 1.080 20 L CA 1.124 55.576 54.840 -0.646 0.000 0.759 20 L CB -0.429 41.451 42.059 -0.298 0.000 0.914 20 L HN 0.212 nan 8.230 nan 0.000 0.439 21 L N -0.391 120.748 121.223 -0.141 0.000 2.083 21 L HA -0.144 3.934 4.340 -0.436 0.000 0.209 21 L C 2.533 179.404 176.870 0.002 0.000 1.083 21 L CA 1.078 55.895 54.840 -0.040 0.000 0.752 21 L CB -0.860 41.188 42.059 -0.017 0.000 0.899 21 L HN 0.349 nan 8.230 nan 0.000 0.433 22 A N -0.153 122.637 122.820 -0.050 0.000 2.172 22 A HA 0.020 4.079 4.320 -0.436 0.000 0.216 22 A C 1.121 178.680 177.584 -0.041 0.000 1.154 22 A CA 0.530 52.559 52.037 -0.012 0.000 0.701 22 A CB -0.643 18.340 19.000 -0.028 0.000 0.789 22 A HN 0.315 nan 8.150 nan 0.000 0.465 23 I N 0.193 120.698 120.570 -0.109 0.000 2.342 23 I HA 0.107 4.015 4.170 -0.436 0.000 0.291 23 I C 0.519 176.536 176.117 -0.166 0.000 1.010 23 I CA -0.211 60.998 61.300 -0.151 0.000 1.308 23 I CB 1.387 39.270 38.000 -0.197 0.000 1.400 23 I HN 0.252 nan 8.210 nan 0.000 0.488 24 E N 5.465 125.465 120.200 -0.334 0.000 1.892 24 E HA 0.060 4.148 4.350 -0.436 0.000 0.271 24 E C -0.058 176.305 176.600 -0.395 0.000 1.146 24 E CA -0.310 55.673 56.400 -0.696 0.000 1.096 24 E CB 0.304 29.399 29.700 -1.007 0.000 1.155 24 E HN 0.667 nan 8.360 nan 0.000 0.458 25 S N 2.068 117.645 115.700 -0.204 0.000 3.697 25 S HA 0.183 4.392 4.470 -0.436 0.000 0.207 25 S C 0.183 174.734 174.600 -0.081 0.000 1.459 25 S CA -0.791 57.337 58.200 -0.120 0.000 1.122 25 S CB 0.106 63.263 63.200 -0.071 0.000 1.311 25 S HN 0.153 nan 8.310 nan 0.000 0.487 26 V N 2.059 121.897 119.914 -0.127 0.000 2.509 26 V HA 0.347 4.205 4.120 -0.436 0.000 0.284 26 V C 0.953 177.007 176.094 -0.067 0.000 1.047 26 V CA -1.004 61.253 62.300 -0.072 0.000 0.952 26 V CB 0.950 32.724 31.823 -0.082 0.000 0.988 26 V HN 0.721 nan 8.190 nan 0.000 0.469 27 R N 2.717 123.192 120.500 -0.041 0.000 2.523 27 R HA 0.024 4.102 4.340 -0.436 0.000 0.281 27 R C -0.684 175.590 176.300 -0.043 0.000 0.969 27 R CA 0.522 56.599 56.100 -0.039 0.000 1.093 27 R CB 0.118 30.399 30.300 -0.030 0.000 0.917 27 R HN 0.815 nan 8.270 nan 0.000 0.408 28 D N 2.660 123.034 120.400 -0.043 0.000 2.386 28 D HA 0.130 4.508 4.640 -0.436 0.000 0.247 28 D C -0.632 175.647 176.300 -0.034 0.000 1.336 28 D CA -0.483 53.492 54.000 -0.042 0.000 0.976 28 D CB 1.258 42.025 40.800 -0.054 0.000 1.257 28 D HN 0.474 nan 8.370 nan 0.000 0.570 29 D N 1.939 122.322 120.400 -0.028 0.000 2.277 29 D HA 0.020 4.399 4.640 -0.436 0.000 0.208 29 D C 1.741 178.028 176.300 -0.021 0.000 0.962 29 D CA 0.536 54.523 54.000 -0.022 0.000 0.865 29 D CB 0.409 41.198 40.800 -0.019 0.000 0.939 29 D HN 0.497 nan 8.370 nan 0.000 0.510 30 A N 0.899 123.705 122.820 -0.023 0.000 1.968 30 A HA -0.090 3.968 4.320 -0.436 0.000 0.217 30 A C 1.773 179.342 177.584 -0.025 0.000 1.169 30 A CA 0.914 52.938 52.037 -0.022 0.000 0.638 30 A CB -0.013 18.974 19.000 -0.022 0.000 0.812 30 A HN 0.045 nan 8.150 nan 0.000 0.446 31 K N 0.056 120.438 120.400 -0.030 0.000 2.387 31 K HA 0.386 4.444 4.320 -0.436 0.000 0.198 31 K C 0.610 177.190 176.600 -0.033 0.000 1.022 31 K CA 0.384 56.651 56.287 -0.033 0.000 1.128 31 K CB 0.089 32.564 32.500 -0.041 0.000 0.853 31 K HN 0.399 nan 8.250 nan 0.000 0.523 32 A N 2.074 124.877 122.820 -0.028 0.000 2.429 32 A HA 0.316 4.375 4.320 -0.436 0.000 0.242 32 A C 0.613 178.183 177.584 -0.024 0.000 1.088 32 A CA 0.161 52.182 52.037 -0.026 0.000 0.784 32 A CB 0.315 19.303 19.000 -0.020 0.000 1.038 32 A HN 0.353 nan 8.150 nan 0.000 0.501 33 S N -1.199 114.487 115.700 -0.023 0.000 2.724 33 S HA 0.336 4.545 4.470 -0.436 0.000 0.278 33 S C 0.529 175.122 174.600 -0.012 0.000 1.190 33 S CA 0.189 58.378 58.200 -0.019 0.000 0.860 33 S CB 0.518 63.702 63.200 -0.027 0.000 1.206 33 S HN 0.692 nan 8.310 nan 0.000 0.507 34 E N 0.321 120.518 120.200 -0.006 0.000 2.110 34 E HA -0.164 3.924 4.350 -0.436 0.000 0.193 34 E C 0.719 177.331 176.600 0.019 0.000 0.988 34 E CA 1.672 58.081 56.400 0.015 0.000 0.804 34 E CB -0.218 29.493 29.700 0.018 0.000 0.745 34 E HN 0.605 nan 8.360 nan 0.000 0.458 35 D N -0.638 119.738 120.400 -0.039 0.000 2.269 35 D HA -0.060 4.318 4.640 -0.436 0.000 0.208 35 D C 0.213 176.415 176.300 -0.164 0.000 0.963 35 D CA 0.724 54.632 54.000 -0.152 0.000 0.864 35 D CB 0.426 41.126 40.800 -0.167 0.000 0.936 35 D HN 0.066 nan 8.370 nan 0.000 0.505 36 A N 1.214 123.991 122.820 -0.072 0.000 3.127 36 A HA 0.321 4.380 4.320 -0.436 0.000 0.319 36 A C -2.005 175.566 177.584 -0.021 0.000 1.104 36 A CA -0.901 51.105 52.037 -0.051 0.000 0.802 36 A CB 1.116 20.076 19.000 -0.068 0.000 1.193 36 A HN -0.180 nan 8.150 nan 0.000 0.479 37 P HA -0.075 nan 4.420 nan 0.000 0.226 37 P C 0.854 178.150 177.300 -0.007 0.000 1.153 37 P CA 1.771 64.874 63.100 0.005 0.000 0.777 37 P CB 0.040 31.753 31.700 0.022 0.000 0.794 38 V N -5.182 114.725 119.914 -0.012 0.000 3.078 38 V HA 0.726 4.584 4.120 -0.436 0.000 0.344 38 V C 0.400 176.476 176.094 -0.031 0.000 1.409 38 V CA -0.201 62.087 62.300 -0.020 0.000 1.146 38 V CB -0.122 31.690 31.823 -0.019 0.000 1.126 38 V HN 0.276 nan 8.190 nan 0.000 0.513 39 G N 1.176 109.955 108.800 -0.035 0.000 2.587 39 G HA2 0.014 3.712 3.960 -0.436 0.000 0.686 39 G HA3 0.014 3.712 3.960 -0.436 0.000 0.686 39 G C -2.009 172.857 174.900 -0.056 0.000 1.236 39 G CA -0.162 44.910 45.100 -0.047 0.000 0.820 39 G HN 0.170 nan 8.290 nan 0.000 0.645 40 P HA -0.054 nan 4.420 nan 0.000 0.215 40 P C 2.185 179.437 177.300 -0.079 0.000 1.157 40 P CA 2.249 65.306 63.100 -0.072 0.000 0.863 40 P CB -0.252 31.404 31.700 -0.073 0.000 0.787 41 G N 1.207 109.950 108.800 -0.096 0.000 2.586 41 G HA2 -0.228 3.470 3.960 -0.436 0.000 0.218 41 G HA3 -0.228 3.470 3.960 -0.436 0.000 0.218 41 G C -0.752 174.092 174.900 -0.093 0.000 1.216 41 G CA 1.518 46.548 45.100 -0.117 0.000 0.786 41 G HN 0.275 nan 8.290 nan 0.000 0.583 42 P HA -0.033 nan 4.420 nan 0.000 0.217 42 P C 1.809 179.077 177.300 -0.052 0.000 1.151 42 P CA 1.295 64.363 63.100 -0.053 0.000 0.828 42 P CB -0.019 31.661 31.700 -0.033 0.000 0.788 43 R N 1.394 121.865 120.500 -0.048 0.000 2.096 43 R HA -0.165 3.914 4.340 -0.436 0.000 0.240 43 R C 1.839 178.108 176.300 -0.051 0.000 1.139 43 R CA 2.013 58.089 56.100 -0.041 0.000 0.952 43 R CB -1.087 29.180 30.300 -0.055 0.000 0.854 43 R HN 0.093 nan 8.270 nan 0.000 0.436 44 K N -0.268 120.100 120.400 -0.054 0.000 2.097 44 K HA 0.003 4.061 4.320 -0.436 0.000 0.205 44 K C 2.138 178.720 176.600 -0.029 0.000 1.050 44 K CA 1.253 57.519 56.287 -0.035 0.000 0.938 44 K CB -0.203 32.273 32.500 -0.039 0.000 0.718 44 K HN 0.298 nan 8.250 nan 0.000 0.442 45 A N 1.686 124.467 122.820 -0.065 0.000 1.902 45 A HA -0.149 3.909 4.320 -0.436 0.000 0.217 45 A C 2.130 179.664 177.584 -0.083 0.000 1.181 45 A CA 1.078 53.071 52.037 -0.074 0.000 0.623 45 A CB -0.503 18.444 19.000 -0.088 0.000 0.818 45 A HN 0.213 nan 8.150 nan 0.000 0.443 46 L N 0.296 121.431 121.223 -0.147 0.000 1.989 46 L HA -0.181 3.897 4.340 -0.436 0.000 0.211 46 L C 1.630 178.160 176.870 -0.568 0.000 1.071 46 L CA 2.608 57.252 54.840 -0.327 0.000 0.749 46 L CB -0.823 41.077 42.059 -0.266 0.000 0.890 46 L HN 0.337 nan 8.230 nan 0.000 0.431 47 D N -1.736 118.472 120.400 -0.319 0.000 2.149 47 D HA -0.258 4.120 4.640 -0.436 0.000 0.198 47 D C 2.012 178.251 176.300 -0.101 0.000 0.990 47 D CA 1.530 55.411 54.000 -0.197 0.000 0.839 47 D CB -0.307 40.505 40.800 0.020 0.000 0.948 47 D HN 0.542 nan 8.370 nan 0.000 0.460 48 Y N 0.796 120.992 120.300 -0.172 0.000 2.128 48 Y HA -0.259 4.062 4.550 -0.383 0.000 0.284 48 Y C 2.172 177.978 175.900 -0.156 0.000 1.154 48 Y CA 1.476 59.504 58.100 -0.119 0.000 1.149 48 Y CB -0.083 38.318 38.460 -0.098 0.000 0.976 48 Y HN -0.160 nan 8.280 nan 0.000 0.505 49 M N -0.740 118.835 119.600 -0.042 0.000 2.106 49 M HA -0.272 3.946 4.480 -0.436 0.000 0.259 49 M C 1.943 178.139 176.300 -0.172 0.000 1.068 49 M CA 1.667 56.868 55.300 -0.165 0.000 1.100 49 M CB -1.620 30.885 32.600 -0.159 0.000 1.351 49 M HN 0.385 nan 8.290 nan 0.000 0.404 50 Y N 0.937 121.118 120.300 -0.197 0.000 2.274 50 Y HA -0.146 4.130 4.550 -0.457 0.000 0.290 50 Y C 2.370 177.957 175.900 -0.521 0.000 1.145 50 Y CA 0.790 58.668 58.100 -0.371 0.000 1.203 50 Y CB -1.229 37.075 38.460 -0.259 0.000 0.984 50 Y HN 0.443 nan 8.280 nan 0.000 0.533 51 E N 0.210 120.322 120.200 -0.147 0.000 2.072 51 E HA -0.130 3.959 4.350 -0.436 0.000 0.190 51 E C 2.220 178.727 176.600 -0.154 0.000 0.982 51 E CA 1.524 57.858 56.400 -0.109 0.000 0.803 51 E CB -0.435 29.188 29.700 -0.128 0.000 0.755 51 E HN 0.605 nan 8.360 nan 0.000 0.453 52 I N -0.862 119.535 120.570 -0.287 0.000 2.394 52 I HA -0.071 3.838 4.170 -0.436 0.000 0.251 52 I C 2.467 178.564 176.117 -0.034 0.000 1.136 52 I CA 1.169 62.335 61.300 -0.223 0.000 1.425 52 I CB -0.303 37.472 38.000 -0.374 0.000 1.079 52 I HN -0.087 nan 8.210 nan 0.000 0.425 53 A N 1.595 124.400 122.820 -0.025 0.000 1.877 53 A HA -0.225 3.833 4.320 -0.436 0.000 0.216 53 A C 2.080 179.783 177.584 0.198 0.000 1.186 53 A CA 2.090 54.273 52.037 0.244 0.000 0.620 53 A CB -1.484 17.613 19.000 0.160 0.000 0.822 53 A HN 0.679 nan 8.150 nan 0.000 0.443 54 H N -1.275 117.868 119.070 0.121 0.000 2.321 54 H HA -0.114 4.220 4.556 -0.370 0.000 0.300 54 H C 2.349 177.691 175.328 0.022 0.000 1.087 54 H CA 1.275 57.358 56.048 0.058 0.000 1.319 54 H CB -0.080 29.703 29.762 0.036 0.000 1.379 54 H HN 0.440 nan 8.280 nan 0.000 0.501 55 R N 0.992 121.568 120.500 0.126 0.000 2.119 55 R HA -0.175 3.904 4.340 -0.436 0.000 0.246 55 R C 0.418 176.743 176.300 0.041 0.000 1.146 55 R CA 2.091 58.229 56.100 0.064 0.000 0.962 55 R CB -0.041 30.279 30.300 0.032 0.000 0.863 55 R HN 0.377 nan 8.270 nan 0.000 0.442 56 D N -1.497 118.932 120.400 0.047 0.000 2.342 56 D HA 0.145 4.524 4.640 -0.436 0.000 0.221 56 D C 0.770 176.876 176.300 -0.324 0.000 1.101 56 D CA 0.865 54.825 54.000 -0.067 0.000 0.837 56 D CB 0.799 41.624 40.800 0.042 0.000 0.938 56 D HN 0.552 nan 8.370 nan 0.000 0.508 57 G N 0.484 109.176 108.800 -0.179 0.000 2.157 57 G HA2 -0.271 3.427 3.960 -0.436 0.000 0.248 57 G HA3 -0.271 3.427 3.960 -0.436 0.000 0.248 57 G C 0.042 174.814 174.900 -0.212 0.000 0.979 57 G CA -0.434 44.540 45.100 -0.211 0.000 0.650 57 G HN 0.208 nan 8.290 nan 0.000 0.529 58 F N 1.460 121.460 119.950 0.082 0.000 2.379 58 F HA 0.612 4.856 4.527 -0.471 0.000 0.332 58 F C 1.246 177.104 175.800 0.097 0.000 1.096 58 F CA -0.317 57.716 58.000 0.055 0.000 1.105 58 F CB 1.206 40.226 39.000 0.034 0.000 1.189 58 F HN -0.067 nan 8.300 nan 0.000 0.515 59 T N 1.233 115.941 114.554 0.256 0.000 2.899 59 T HA 0.498 4.586 4.350 -0.436 0.000 0.295 59 T C 0.152 174.924 174.700 0.121 0.000 1.033 59 T CA -0.383 61.815 62.100 0.163 0.000 1.084 59 T CB 0.771 69.689 68.868 0.084 0.000 0.979 59 T HN 0.761 nan 8.240 nan 0.000 0.532 60 T N -0.248 114.355 114.554 0.082 0.000 2.883 60 T HA 0.625 4.713 4.350 -0.436 0.000 0.296 60 T C -1.358 173.286 174.700 -0.094 0.000 1.117 60 T CA -0.926 61.133 62.100 -0.068 0.000 1.006 60 T CB 1.802 70.496 68.868 -0.290 0.000 1.191 60 T HN 0.713 nan 8.240 nan 0.000 0.508 61 H N -0.207 118.702 119.070 -0.269 0.000 2.966 61 H HA 0.573 4.866 4.556 -0.439 0.000 0.347 61 H C -1.800 173.403 175.328 -0.209 0.000 1.048 61 H CA -0.342 55.575 56.048 -0.220 0.000 1.295 61 H CB 1.787 31.458 29.762 -0.152 0.000 1.744 61 H HN 0.865 nan 8.280 nan 0.000 0.513 62 D N 3.009 123.036 120.400 -0.622 0.000 2.181 62 D HA 0.430 4.808 4.640 -0.436 0.000 0.248 62 D C -0.953 175.161 176.300 -0.310 0.000 1.020 62 D CA -0.580 53.234 54.000 -0.309 0.000 0.891 62 D CB 1.456 42.091 40.800 -0.274 0.000 1.187 62 D HN 0.272 nan 8.370 nan 0.000 0.443 63 V N 4.046 123.916 119.914 -0.074 0.000 2.289 63 V HA 0.223 4.081 4.120 -0.436 0.000 0.272 63 V C -0.525 175.540 176.094 -0.048 0.000 1.026 63 V CA -0.620 61.657 62.300 -0.039 0.000 0.807 63 V CB 0.984 32.858 31.823 0.085 0.000 1.044 63 V HN 0.786 nan 8.190 nan 0.000 0.443 64 D N 2.584 122.913 120.400 -0.118 0.000 2.983 64 D HA -0.250 4.128 4.640 -0.436 0.000 0.225 64 D C 0.676 177.001 176.300 0.042 0.000 1.174 64 D CA 1.537 55.509 54.000 -0.046 0.000 0.831 64 D CB -1.450 39.354 40.800 0.007 0.000 1.104 64 D HN 1.060 nan 8.370 nan 0.000 0.421 65 H N -3.086 116.005 119.070 0.035 0.000 3.047 65 H HA -0.225 4.065 4.556 -0.442 0.000 0.263 65 H C 1.420 176.761 175.328 0.021 0.000 1.168 65 H CA 1.217 57.290 56.048 0.041 0.000 1.152 65 H CB -1.332 28.445 29.762 0.025 0.000 1.278 65 H HN 0.510 nan 8.280 nan 0.000 0.339 66 I N -1.518 119.110 120.570 0.096 0.000 4.139 66 I HA 0.488 4.396 4.170 -0.436 0.000 0.320 66 I C 0.682 176.810 176.117 0.019 0.000 1.290 66 I CA 0.816 62.142 61.300 0.045 0.000 1.253 66 I CB 0.470 38.482 38.000 0.021 0.000 1.122 66 I HN 0.306 nan 8.210 nan 0.000 0.421 67 A N -0.652 122.206 122.820 0.063 0.000 2.601 67 A HA 0.794 4.852 4.320 -0.436 0.000 0.291 67 A C -0.639 177.052 177.584 0.179 0.000 1.075 67 A CA 0.016 52.099 52.037 0.076 0.000 0.671 67 A CB 0.858 19.903 19.000 0.075 0.000 1.277 67 A HN 0.248 nan 8.150 nan 0.000 0.417 68 G N -0.397 108.509 108.800 0.178 0.000 2.554 68 G HA2 0.762 4.460 3.960 -0.436 0.000 0.306 68 G HA3 0.762 4.460 3.960 -0.436 0.000 0.306 68 G C -1.256 173.735 174.900 0.152 0.000 1.320 68 G CA -0.064 45.203 45.100 0.278 0.000 0.800 68 G HN 1.499 nan 8.290 nan 0.000 0.481 69 R N -1.254 119.334 120.500 0.146 0.000 2.707 69 R HA 0.756 4.834 4.340 -0.436 0.000 0.272 69 R C -1.704 174.592 176.300 -0.006 0.000 1.011 69 R CA -0.928 55.174 56.100 0.005 0.000 0.893 69 R CB 1.591 31.841 30.300 -0.083 0.000 1.233 69 R HN 0.415 nan 8.270 nan 0.000 0.464 70 I N 1.582 122.122 120.570 -0.050 0.000 2.377 70 I HA 0.298 4.206 4.170 -0.436 0.000 0.293 70 I C -0.248 175.782 176.117 -0.146 0.000 0.987 70 I CA -0.714 60.542 61.300 -0.073 0.000 1.185 70 I CB 2.070 40.025 38.000 -0.075 0.000 1.341 70 I HN 0.570 nan 8.210 nan 0.000 0.455 71 E N 5.028 125.160 120.200 -0.114 0.000 2.179 71 E HA 0.775 4.863 4.350 -0.436 0.000 0.275 71 E C -0.844 175.667 176.600 -0.148 0.000 0.945 71 E CA -0.696 55.657 56.400 -0.079 0.000 0.792 71 E CB 2.350 32.034 29.700 -0.027 0.000 1.125 71 E HN 0.683 nan 8.360 nan 0.000 0.397 72 A N 1.843 124.508 122.820 -0.259 0.000 2.564 72 A HA 0.911 4.969 4.320 -0.436 0.000 0.288 72 A C 0.013 177.251 177.584 -0.577 0.000 1.164 72 A CA -0.107 51.683 52.037 -0.411 0.000 0.712 72 A CB 1.294 19.891 19.000 -0.672 0.000 1.303 72 A HN 0.808 nan 8.150 nan 0.000 0.418 73 G N -1.859 106.396 108.800 -0.909 0.000 2.796 73 G HA2 0.567 4.265 3.960 -0.436 0.000 0.226 73 G HA3 0.567 4.265 3.960 -0.436 0.000 0.226 73 G C -0.315 174.437 174.900 -0.246 0.000 1.381 73 G CA 0.476 45.035 45.100 -0.902 0.000 0.867 73 G HN 2.443 nan 8.290 nan 0.000 0.552 74 K N -1.159 119.225 120.400 -0.026 0.000 2.548 74 K HA 1.205 5.263 4.320 -0.436 0.000 0.282 74 K C 1.086 177.708 176.600 0.037 0.000 1.006 74 K CA 0.926 57.222 56.287 0.015 0.000 0.892 74 K CB 1.223 33.760 32.500 0.061 0.000 1.499 74 K HN 3.153 nan 8.250 nan 0.000 0.433 75 G N -0.327 108.482 108.800 0.015 0.000 2.423 75 G HA2 -0.072 3.626 3.960 -0.436 0.000 0.684 75 G HA3 -0.072 3.626 3.960 -0.436 0.000 0.684 75 G C 0.278 175.165 174.900 -0.022 0.000 1.309 75 G CA 0.216 45.320 45.100 0.005 0.000 0.950 75 G HN 0.884 nan 8.290 nan 0.000 0.587 76 N N -0.331 118.354 118.700 -0.025 0.000 2.250 76 N HA 0.054 4.532 4.740 -0.436 0.000 0.181 76 N C 0.125 175.602 175.510 -0.055 0.000 1.017 76 N CA 0.703 53.731 53.050 -0.037 0.000 0.866 76 N CB 0.107 38.575 38.487 -0.033 0.000 0.985 76 N HN 0.520 nan 8.380 nan 0.000 0.429 77 D N 0.405 120.772 120.400 -0.055 0.000 2.304 77 D HA 0.157 4.536 4.640 -0.436 0.000 0.247 77 D C -0.712 175.523 176.300 -0.108 0.000 1.089 77 D CA -0.063 53.896 54.000 -0.068 0.000 0.910 77 D CB 1.952 42.723 40.800 -0.048 0.000 1.199 77 D HN -0.203 nan 8.370 nan 0.000 0.426 78 V N 3.327 123.157 119.914 -0.140 0.000 2.487 78 V HA 0.423 4.281 4.120 -0.436 0.000 0.298 78 V C -1.214 174.767 176.094 -0.189 0.000 1.028 78 V CA -0.922 61.235 62.300 -0.238 0.000 0.860 78 V CB 1.560 33.126 31.823 -0.428 0.000 0.991 78 V HN 0.369 nan 8.190 nan 0.000 0.427 79 L N 7.190 128.286 121.223 -0.211 0.000 2.290 79 L HA 0.870 4.948 4.340 -0.436 0.000 0.284 79 L C 0.429 177.154 176.870 -0.243 0.000 1.078 79 L CA 0.571 55.273 54.840 -0.229 0.000 0.815 79 L CB 0.976 42.857 42.059 -0.297 0.000 1.162 79 L HN 0.783 nan 8.230 nan 0.000 0.435 80 G N 6.512 115.193 108.800 -0.198 0.000 2.368 80 G HA2 0.590 4.288 3.960 -0.436 0.000 0.320 80 G HA3 0.590 4.288 3.960 -0.436 0.000 0.320 80 G C -0.792 173.999 174.900 -0.181 0.000 1.158 80 G CA -0.521 44.484 45.100 -0.158 0.000 0.912 80 G HN 0.657 nan 8.290 nan 0.000 0.456 81 I N 3.663 124.125 120.570 -0.179 0.000 2.359 81 I HA 0.260 4.168 4.170 -0.436 0.000 0.284 81 I C -0.291 175.698 176.117 -0.213 0.000 1.018 81 I CA -0.495 60.742 61.300 -0.106 0.000 1.173 81 I CB 1.427 39.379 38.000 -0.081 0.000 1.326 81 I HN 0.097 nan 8.210 nan 0.000 0.462 82 L N 6.476 127.512 121.223 -0.311 0.000 2.289 82 L HA 0.681 4.759 4.340 -0.436 0.000 0.285 82 L C -0.054 176.645 176.870 -0.286 0.000 1.049 82 L CA -0.478 54.020 54.840 -0.570 0.000 0.804 82 L CB 1.349 42.724 42.059 -1.140 0.000 1.195 82 L HN 0.768 nan 8.230 nan 0.000 0.428 83 C N 0.400 119.606 119.300 -0.157 0.000 3.276 83 C HA 0.656 4.854 4.460 -0.436 0.000 0.370 83 C C -0.724 174.332 174.990 0.109 0.000 1.624 83 C CA -1.010 58.048 59.018 0.066 0.000 1.179 83 C CB 2.067 29.838 27.740 0.051 0.000 1.909 83 C HN 0.843 nan 8.230 nan 0.000 0.434 84 H N -0.971 118.179 119.070 0.133 0.000 2.771 84 H HA 0.574 4.870 4.556 -0.434 0.000 0.361 84 H C 0.409 175.768 175.328 0.050 0.000 1.108 84 H CA -0.024 56.090 56.048 0.110 0.000 1.201 84 H CB 2.187 32.009 29.762 0.100 0.000 1.681 84 H HN 0.777 nan 8.280 nan 0.000 0.534 85 V N -0.555 119.445 119.914 0.143 0.000 3.528 85 V HA 0.144 4.002 4.120 -0.436 0.000 0.294 85 V C 0.494 176.626 176.094 0.063 0.000 1.404 85 V CA -0.211 62.132 62.300 0.072 0.000 1.065 85 V CB -0.059 31.767 31.823 0.004 0.000 0.904 85 V HN 0.708 nan 8.190 nan 0.000 0.435 86 D N 0.673 121.138 120.400 0.109 0.000 2.344 86 D HA 0.380 4.758 4.640 -0.436 0.000 0.244 86 D C -0.474 175.851 176.300 0.043 0.000 1.134 86 D CA -0.188 53.846 54.000 0.058 0.000 0.930 86 D CB 2.732 43.569 40.800 0.061 0.000 1.175 86 D HN 0.131 nan 8.370 nan 0.000 0.437 87 V N 0.954 120.889 119.914 0.034 0.000 2.841 87 V HA 0.198 4.056 4.120 -0.436 0.000 0.310 87 V C 0.068 176.200 176.094 0.063 0.000 1.090 87 V CA -0.970 61.368 62.300 0.063 0.000 0.930 87 V CB 2.110 34.006 31.823 0.122 0.000 1.014 87 V HN 0.646 nan 8.190 nan 0.000 0.425 88 V N 4.263 124.212 119.914 0.059 0.000 2.924 88 V HA 0.545 4.403 4.120 -0.436 0.000 0.305 88 V C -2.270 173.888 176.094 0.107 0.000 1.073 88 V CA -1.311 61.024 62.300 0.060 0.000 1.098 88 V CB 0.417 32.269 31.823 0.047 0.000 1.000 88 V HN 0.755 nan 8.190 nan 0.000 0.484 89 P HA 0.286 nan 4.420 nan 0.000 0.271 89 P C -0.515 176.850 177.300 0.109 0.000 1.233 89 P CA 0.032 63.208 63.100 0.128 0.000 0.789 89 P CB 0.254 31.999 31.700 0.076 0.000 0.951 90 A N 2.012 124.860 122.820 0.047 0.000 2.347 90 A HA 0.504 4.562 4.320 -0.436 0.000 0.287 90 A C 1.048 178.703 177.584 0.117 0.000 1.199 90 A CA 0.043 52.031 52.037 -0.083 0.000 0.851 90 A CB -0.909 17.713 19.000 -0.630 0.000 1.118 90 A HN 0.623 nan 8.150 nan 0.000 0.525 91 G N 2.599 111.579 108.800 0.300 0.000 2.771 91 G HA2 0.278 3.976 3.960 -0.436 0.000 0.242 91 G HA3 0.278 3.976 3.960 -0.436 0.000 0.242 91 G C -0.058 175.003 174.900 0.269 0.000 1.233 91 G CA -0.115 45.128 45.100 0.239 0.000 0.858 91 G HN 0.825 nan 8.290 nan 0.000 0.591 92 D N -0.475 120.029 120.400 0.173 0.000 2.371 92 D HA 0.350 4.729 4.640 -0.436 0.000 0.242 92 D C 1.037 177.463 176.300 0.210 0.000 1.218 92 D CA 0.545 54.639 54.000 0.156 0.000 0.945 92 D CB 0.209 41.062 40.800 0.088 0.000 1.137 92 D HN 1.103 nan 8.370 nan 0.000 0.464 93 G N 0.073 108.978 108.800 0.176 0.000 2.370 93 G HA2 -0.236 3.463 3.960 -0.436 0.000 0.293 93 G HA3 -0.236 3.463 3.960 -0.436 0.000 0.293 93 G C -0.656 174.371 174.900 0.212 0.000 0.992 93 G CA -0.238 44.954 45.100 0.153 0.000 1.247 93 G HN 0.371 nan 8.290 nan 0.000 0.505 94 W N -0.369 120.916 121.300 -0.025 0.000 2.253 94 W HA 0.520 4.918 4.660 -0.437 0.000 0.348 94 W C 0.915 177.417 176.519 -0.028 0.000 1.229 94 W CA -0.712 56.611 57.345 -0.036 0.000 1.335 94 W CB 0.673 30.098 29.460 -0.059 0.000 1.165 94 W HN 0.256 nan 8.180 nan 0.000 0.631 95 D N 1.176 121.677 120.400 0.169 0.000 2.722 95 D HA 0.127 4.505 4.640 -0.436 0.000 0.239 95 D C 0.014 176.387 176.300 0.123 0.000 1.249 95 D CA 0.295 54.354 54.000 0.098 0.000 0.830 95 D CB 0.577 41.392 40.800 0.026 0.000 1.025 95 D HN 0.192 nan 8.370 nan 0.000 0.486 96 S N -0.032 115.780 115.700 0.187 0.000 2.656 96 S HA 0.142 4.350 4.470 -0.436 0.000 0.265 96 S C -1.843 172.818 174.600 0.103 0.000 1.110 96 S CA -0.830 57.456 58.200 0.144 0.000 0.821 96 S CB 0.624 63.914 63.200 0.151 0.000 1.099 96 S HN -0.034 nan 8.310 nan 0.000 0.471 97 N N 2.324 121.033 118.700 0.016 0.000 2.420 97 N HA 0.412 4.890 4.740 -0.436 0.000 0.249 97 N C -2.059 173.308 175.510 -0.238 0.000 1.033 97 N CA -1.723 51.272 53.050 -0.091 0.000 0.944 97 N CB 1.577 40.043 38.487 -0.035 0.000 1.113 97 N HN 0.341 nan 8.380 nan 0.000 0.502 98 P HA -0.129 nan 4.420 nan 0.000 0.220 98 P C -0.105 176.579 177.300 -1.025 0.000 1.144 98 P CA 1.265 63.629 63.100 -1.227 0.000 0.800 98 P CB 0.127 30.565 31.700 -2.104 0.000 0.772 99 F N -1.346 118.449 119.950 -0.258 0.000 2.654 99 F HA 0.227 4.489 4.527 -0.442 0.000 0.303 99 F C 0.559 176.294 175.800 -0.109 0.000 1.099 99 F CA -0.250 57.649 58.000 -0.169 0.000 1.270 99 F CB -0.153 38.747 39.000 -0.167 0.000 1.024 99 F HN -0.202 nan 8.300 nan 0.000 0.548 100 E N 3.276 123.471 120.200 -0.009 0.000 2.267 100 E HA 0.194 4.282 4.350 -0.436 0.000 0.241 100 E C -2.383 174.215 176.600 -0.002 0.000 0.950 100 E CA -2.263 54.141 56.400 0.007 0.000 0.776 100 E CB 0.626 30.331 29.700 0.009 0.000 1.207 100 E HN -0.070 nan 8.360 nan 0.000 0.436 101 P HA -0.093 nan 4.420 nan 0.000 0.261 101 P C -0.104 177.210 177.300 0.024 0.000 1.183 101 P CA 0.118 63.224 63.100 0.011 0.000 0.761 101 P CB 0.611 32.319 31.700 0.014 0.000 0.785 102 V N 3.039 122.972 119.914 0.033 0.000 2.383 102 V HA 0.313 4.171 4.120 -0.436 0.000 0.275 102 V C -0.174 175.942 176.094 0.036 0.000 1.036 102 V CA -0.605 61.717 62.300 0.036 0.000 0.889 102 V CB 1.567 33.415 31.823 0.042 0.000 0.985 102 V HN 0.193 nan 8.190 nan 0.000 0.459 103 V N 6.054 125.989 119.914 0.036 0.000 2.284 103 V HA 0.260 4.118 4.120 -0.436 0.000 0.260 103 V C 0.996 177.113 176.094 0.039 0.000 1.084 103 V CA 0.355 62.679 62.300 0.040 0.000 0.894 103 V CB 0.478 32.328 31.823 0.046 0.000 1.119 103 V HN 1.142 nan 8.190 nan 0.000 0.484 104 T N 3.747 118.323 114.554 0.037 0.000 2.689 104 T HA 0.253 4.342 4.350 -0.436 0.000 0.308 104 T C 1.680 176.404 174.700 0.040 0.000 1.021 104 T CA 0.621 62.741 62.100 0.034 0.000 0.973 104 T CB 1.001 69.886 68.868 0.029 0.000 1.113 104 T HN 0.903 nan 8.240 nan 0.000 0.522 105 E N 0.492 120.713 120.200 0.036 0.000 2.106 105 E HA -0.118 3.970 4.350 -0.436 0.000 0.192 105 E C 1.271 177.902 176.600 0.052 0.000 0.984 105 E CA 1.781 58.204 56.400 0.039 0.000 0.806 105 E CB -0.392 29.326 29.700 0.030 0.000 0.750 105 E HN 0.847 nan 8.360 nan 0.000 0.458 106 D N -2.317 118.114 120.400 0.050 0.000 2.527 106 D HA 0.526 4.904 4.640 -0.436 0.000 0.224 106 D C 0.206 176.541 176.300 0.059 0.000 1.217 106 D CA 0.561 54.599 54.000 0.064 0.000 0.819 106 D CB 0.245 41.076 40.800 0.052 0.000 1.061 106 D HN 0.524 nan 8.370 nan 0.000 0.515 107 A N 0.068 122.916 122.820 0.046 0.000 2.556 107 A HA 0.678 4.736 4.320 -0.436 0.000 0.294 107 A C -1.610 175.990 177.584 0.026 0.000 1.091 107 A CA -0.790 51.264 52.037 0.028 0.000 0.704 107 A CB 1.290 20.300 19.000 0.016 0.000 1.300 107 A HN 0.064 nan 8.150 nan 0.000 0.406 108 I N 1.107 121.684 120.570 0.012 0.000 2.406 108 I HA 0.474 4.382 4.170 -0.436 0.000 0.290 108 I C -0.672 175.458 176.117 0.022 0.000 0.999 108 I CA 0.014 61.323 61.300 0.016 0.000 1.124 108 I CB 1.600 39.602 38.000 0.002 0.000 1.289 108 I HN 0.450 nan 8.210 nan 0.000 0.441 109 I N 5.932 126.524 120.570 0.037 0.000 2.362 109 I HA 0.874 4.782 4.170 -0.436 0.000 0.289 109 I C 0.087 176.259 176.117 0.092 0.000 0.994 109 I CA -0.187 61.151 61.300 0.063 0.000 1.158 109 I CB 1.370 39.408 38.000 0.063 0.000 1.315 109 I HN 0.778 nan 8.210 nan 0.000 0.451 110 A N 4.684 127.582 122.820 0.131 0.000 2.522 110 A HA 0.688 4.746 4.320 -0.436 0.000 0.291 110 A C -1.198 176.457 177.584 0.119 0.000 1.039 110 A CA -0.897 51.183 52.037 0.071 0.000 0.643 110 A CB 1.060 20.045 19.000 -0.026 0.000 1.310 110 A HN 0.649 nan 8.150 nan 0.000 0.436 111 R N 0.208 120.626 120.500 -0.138 0.000 2.438 111 R HA 0.504 4.583 4.340 -0.436 0.000 0.287 111 R C 1.146 177.439 176.300 -0.012 0.000 1.077 111 R CA 1.753 57.816 56.100 -0.062 0.000 1.034 111 R CB 0.341 30.386 30.300 -0.424 0.000 0.993 111 R HN 2.553 nan 8.270 nan 0.000 0.459 112 G N 2.252 111.085 108.800 0.055 0.000 2.176 112 G HA2 -0.366 3.333 3.960 -0.436 0.000 0.253 112 G HA3 -0.366 3.333 3.960 -0.436 0.000 0.253 112 G C 0.850 175.778 174.900 0.046 0.000 0.979 112 G CA 0.733 45.865 45.100 0.054 0.000 0.641 112 G HN 0.806 nan 8.290 nan 0.000 0.530 113 T N -0.799 113.782 114.554 0.044 0.000 2.720 113 T HA -0.035 4.053 4.350 -0.436 0.000 0.268 113 T C 2.230 176.950 174.700 0.034 0.000 1.037 113 T CA 1.819 63.939 62.100 0.033 0.000 1.144 113 T CB -0.129 68.758 68.868 0.032 0.000 0.864 113 T HN 0.264 nan 8.240 nan 0.000 0.444 114 L N 1.813 123.060 121.223 0.040 0.000 2.062 114 L HA 0.267 4.346 4.340 -0.436 0.000 0.202 114 L C 0.173 177.076 176.870 0.055 0.000 1.079 114 L CA 1.019 55.883 54.840 0.041 0.000 0.755 114 L CB -0.603 41.474 42.059 0.031 0.000 0.913 114 L HN 0.499 nan 8.230 nan 0.000 0.445 115 D N -1.966 118.467 120.400 0.055 0.000 2.481 115 D HA 0.381 4.759 4.640 -0.436 0.000 0.246 115 D C -0.460 175.878 176.300 0.063 0.000 1.109 115 D CA -0.346 53.691 54.000 0.062 0.000 0.845 115 D CB 1.484 42.313 40.800 0.050 0.000 1.160 115 D HN -0.008 nan 8.370 nan 0.000 0.534 116 D N 1.079 121.526 120.400 0.077 0.000 2.562 116 D HA 0.065 4.444 4.640 -0.436 0.000 0.246 116 D C 0.861 177.214 176.300 0.087 0.000 1.347 116 D CA -0.064 53.993 54.000 0.095 0.000 0.800 116 D CB 0.524 41.401 40.800 0.129 0.000 1.111 116 D HN 0.224 nan 8.370 nan 0.000 0.508 117 K N -0.210 120.230 120.400 0.066 0.000 2.097 117 K HA 0.028 4.086 4.320 -0.436 0.000 0.205 117 K C 2.027 178.660 176.600 0.056 0.000 1.050 117 K CA 1.121 57.439 56.287 0.052 0.000 0.938 117 K CB -0.030 32.486 32.500 0.027 0.000 0.718 117 K HN 0.134 nan 8.250 nan 0.000 0.442 118 G N 2.557 111.387 108.800 0.051 0.000 2.511 118 G HA2 -0.211 3.487 3.960 -0.436 0.000 0.216 118 G HA3 -0.211 3.487 3.960 -0.436 0.000 0.216 118 G C -0.990 173.957 174.900 0.078 0.000 1.218 118 G CA 0.730 45.855 45.100 0.042 0.000 0.788 118 G HN 0.211 nan 8.290 nan 0.000 0.560 119 P HA -0.041 nan 4.420 nan 0.000 0.218 119 P C 2.016 179.388 177.300 0.120 0.000 1.148 119 P CA 1.707 64.910 63.100 0.172 0.000 0.822 119 P CB -0.226 31.600 31.700 0.210 0.000 0.784 120 T N -0.223 114.386 114.554 0.092 0.000 2.708 120 T HA -0.118 3.970 4.350 -0.436 0.000 0.266 120 T C 1.701 176.455 174.700 0.091 0.000 1.037 120 T CA 1.071 63.208 62.100 0.062 0.000 1.146 120 T CB -0.709 68.193 68.868 0.056 0.000 0.865 120 T HN -0.022 nan 8.240 nan 0.000 0.435 121 I N 1.724 122.370 120.570 0.126 0.000 2.226 121 I HA -0.116 3.792 4.170 -0.436 0.000 0.245 121 I C 2.926 179.215 176.117 0.285 0.000 1.100 121 I CA 1.063 62.499 61.300 0.228 0.000 1.374 121 I CB -1.691 36.426 38.000 0.196 0.000 1.057 121 I HN 0.182 nan 8.210 nan 0.000 0.413 122 A N 1.227 124.149 122.820 0.170 0.000 1.865 122 A HA -0.190 3.868 4.320 -0.436 0.000 0.217 122 A C 2.624 180.242 177.584 0.057 0.000 1.191 122 A CA 2.441 54.581 52.037 0.171 0.000 0.623 122 A CB -0.966 18.163 19.000 0.215 0.000 0.826 122 A HN 0.415 nan 8.150 nan 0.000 0.444 123 A N -1.607 121.076 122.820 -0.229 0.000 1.883 123 A HA -0.181 3.877 4.320 -0.436 0.000 0.217 123 A C 2.181 179.644 177.584 -0.201 0.000 1.186 123 A CA 1.830 53.493 52.037 -0.622 0.000 0.624 123 A CB -0.959 17.618 19.000 -0.705 0.000 0.822 123 A HN 0.799 nan 8.150 nan 0.000 0.444 124 Y N -1.504 118.716 120.300 -0.134 0.000 2.165 124 Y HA -0.287 4.222 4.550 -0.068 0.000 0.286 124 Y C 2.209 178.062 175.900 -0.079 0.000 1.155 124 Y CA 2.250 60.281 58.100 -0.115 0.000 1.164 124 Y CB -0.368 38.057 38.460 -0.058 0.000 0.978 124 Y HN 0.380 nan 8.280 nan 0.000 0.513 125 Y N -0.447 119.885 120.300 0.054 0.000 2.314 125 Y HA -0.100 4.194 4.550 -0.426 0.000 0.293 125 Y C 2.537 178.374 175.900 -0.104 0.000 1.129 125 Y CA 0.919 59.022 58.100 0.005 0.000 1.201 125 Y CB -0.742 37.803 38.460 0.142 0.000 0.999 125 Y HN 0.265 nan 8.280 nan 0.000 0.541 126 A N 0.767 123.629 122.820 0.071 0.000 1.870 126 A HA -0.285 3.774 4.320 -0.436 0.000 0.219 126 A C 2.193 179.779 177.584 0.004 0.000 1.224 126 A CA 2.477 54.537 52.037 0.039 0.000 0.650 126 A CB -1.232 17.817 19.000 0.080 0.000 0.836 126 A HN 0.477 nan 8.150 nan 0.000 0.454 127 I N -0.720 119.792 120.570 -0.098 0.000 2.163 127 I HA -0.297 3.611 4.170 -0.436 0.000 0.243 127 I C 2.612 178.728 176.117 -0.000 0.000 1.085 127 I CA 1.990 63.243 61.300 -0.077 0.000 1.347 127 I CB -0.355 37.405 38.000 -0.399 0.000 1.044 127 I HN 0.401 nan 8.210 nan 0.000 0.408 128 K N 1.394 121.662 120.400 -0.220 0.000 2.032 128 K HA -0.186 3.873 4.320 -0.436 0.000 0.209 128 K C 2.149 178.776 176.600 0.045 0.000 1.048 128 K CA 1.668 57.929 56.287 -0.043 0.000 0.927 128 K CB -0.128 32.175 32.500 -0.330 0.000 0.712 128 K HN 0.274 nan 8.250 nan 0.000 0.441 129 I N 1.259 121.786 120.570 -0.073 0.000 2.394 129 I HA -0.274 3.634 4.170 -0.436 0.000 0.251 129 I C 2.092 178.244 176.117 0.060 0.000 1.136 129 I CA 0.816 62.036 61.300 -0.134 0.000 1.425 129 I CB -0.087 37.723 38.000 -0.316 0.000 1.079 129 I HN 0.193 nan 8.210 nan 0.000 0.425 130 L N 0.061 121.356 121.223 0.120 0.000 2.156 130 L HA -0.162 3.916 4.340 -0.436 0.000 0.208 130 L C 2.522 179.503 176.870 0.185 0.000 1.095 130 L CA 1.137 56.053 54.840 0.128 0.000 0.770 130 L CB -0.683 41.450 42.059 0.122 0.000 0.914 130 L HN 0.235 nan 8.230 nan 0.000 0.439 131 E N 0.844 121.263 120.200 0.365 0.000 2.110 131 E HA -0.220 3.869 4.350 -0.436 0.000 0.193 131 E C 1.583 178.307 176.600 0.206 0.000 0.988 131 E CA 1.286 57.919 56.400 0.389 0.000 0.804 131 E CB -0.021 29.940 29.700 0.435 0.000 0.745 131 E HN 0.286 nan 8.360 nan 0.000 0.458 132 D N -0.386 120.120 120.400 0.177 0.000 2.310 132 D HA -0.103 4.275 4.640 -0.436 0.000 0.212 132 D C 1.401 177.782 176.300 0.135 0.000 0.965 132 D CA 1.013 55.112 54.000 0.165 0.000 0.879 132 D CB -0.133 40.826 40.800 0.264 0.000 0.921 132 D HN 0.508 nan 8.370 nan 0.000 0.510 133 M N -3.347 116.321 119.600 0.113 0.000 2.419 133 M HA 0.242 4.460 4.480 -0.436 0.000 0.252 133 M C 0.803 177.128 176.300 0.042 0.000 1.143 133 M CA 0.618 55.962 55.300 0.073 0.000 0.985 133 M CB -0.591 32.046 32.600 0.061 0.000 1.489 133 M HN -0.027 nan 8.290 nan 0.000 0.484 134 N N 0.736 119.471 118.700 0.057 0.000 2.741 134 N HA -0.124 4.355 4.740 -0.436 0.000 0.250 134 N C 0.193 175.691 175.510 -0.019 0.000 1.115 134 N CA 0.791 53.868 53.050 0.046 0.000 0.724 134 N CB -3.031 35.481 38.487 0.041 0.000 1.090 134 N HN 0.795 nan 8.380 nan 0.000 0.558 135 V N -2.937 116.908 119.914 -0.115 0.000 3.061 135 V HA 0.389 4.248 4.120 -0.436 0.000 0.306 135 V C 0.697 176.605 176.094 -0.311 0.000 1.118 135 V CA 0.415 62.557 62.300 -0.264 0.000 1.231 135 V CB 1.358 32.868 31.823 -0.523 0.000 0.956 135 V HN 0.656 nan 8.190 nan 0.000 0.499 136 D N 3.972 124.240 120.400 -0.220 0.000 2.500 136 D HA 0.257 4.635 4.640 -0.436 0.000 0.219 136 D C -0.242 176.012 176.300 -0.077 0.000 1.137 136 D CA -0.465 53.481 54.000 -0.089 0.000 0.946 136 D CB -0.211 40.568 40.800 -0.035 0.000 1.022 136 D HN 0.615 nan 8.370 nan 0.000 0.518 137 W N 3.251 124.563 121.300 0.020 0.000 2.193 137 W HA 0.153 4.553 4.660 -0.434 0.000 0.338 137 W C 1.440 177.949 176.519 -0.016 0.000 1.310 137 W CA -0.496 56.850 57.345 0.001 0.000 1.243 137 W CB 0.769 30.235 29.460 0.010 0.000 1.165 137 W HN 0.217 nan 8.180 nan 0.000 0.566 138 K N 1.798 122.337 120.400 0.231 0.000 2.391 138 K HA 0.212 4.270 4.320 -0.436 0.000 0.197 138 K C -0.072 176.584 176.600 0.094 0.000 1.087 138 K CA 0.281 56.635 56.287 0.111 0.000 1.012 138 K CB 0.623 33.149 32.500 0.042 0.000 0.925 138 K HN 0.387 nan 8.250 nan 0.000 0.547 139 K N 1.012 121.493 120.400 0.134 0.000 2.426 139 K HA 0.401 4.459 4.320 -0.436 0.000 0.251 139 K C -0.401 176.182 176.600 -0.028 0.000 0.941 139 K CA -0.700 55.608 56.287 0.035 0.000 0.808 139 K CB 2.605 35.112 32.500 0.011 0.000 1.265 139 K HN -0.138 nan 8.250 nan 0.000 0.432 140 R N 1.235 121.661 120.500 -0.123 0.000 2.707 140 R HA 0.398 4.476 4.340 -0.436 0.000 0.270 140 R C -0.049 176.077 176.300 -0.290 0.000 1.083 140 R CA -0.077 55.886 56.100 -0.228 0.000 1.182 140 R CB 0.374 30.541 30.300 -0.222 0.000 1.084 140 R HN 0.445 nan 8.270 nan 0.000 0.528 141 I N 0.769 121.139 120.570 -0.333 0.000 2.582 141 I HA 0.254 4.163 4.170 -0.436 0.000 0.292 141 I C -0.579 175.467 176.117 -0.117 0.000 1.066 141 I CA -0.601 60.521 61.300 -0.297 0.000 1.053 141 I CB 2.137 39.912 38.000 -0.375 0.000 1.241 141 I HN 0.533 nan 8.210 nan 0.000 0.421 142 H N 6.338 125.287 119.070 -0.201 0.000 2.762 142 H HA 0.370 4.665 4.556 -0.435 0.000 0.310 142 H C -0.584 174.627 175.328 -0.195 0.000 1.004 142 H CA -0.719 55.232 56.048 -0.160 0.000 1.267 142 H CB 2.068 31.785 29.762 -0.074 0.000 1.437 142 H HN 0.464 nan 8.280 nan 0.000 0.498 143 M N 5.852 125.394 119.600 -0.097 0.000 2.135 143 M HA 0.319 4.537 4.480 -0.436 0.000 0.345 143 M C -1.357 174.847 176.300 -0.160 0.000 1.340 143 M CA -0.353 54.859 55.300 -0.146 0.000 1.162 143 M CB -0.096 32.420 32.600 -0.141 0.000 1.570 143 M HN 0.528 nan 8.290 nan 0.000 0.454 144 I N 6.710 127.121 120.570 -0.265 0.000 2.321 144 I HA 0.368 4.276 4.170 -0.436 0.000 0.291 144 I C -0.679 175.241 176.117 -0.329 0.000 0.998 144 I CA -0.489 60.559 61.300 -0.420 0.000 1.227 144 I CB 1.240 38.788 38.000 -0.753 0.000 1.368 144 I HN 0.671 nan 8.210 nan 0.000 0.466 145 I N 5.431 125.904 120.570 -0.163 0.000 2.406 145 I HA 0.527 4.435 4.170 -0.436 0.000 0.290 145 I C 0.504 176.626 176.117 0.009 0.000 0.999 145 I CA -0.337 60.930 61.300 -0.055 0.000 1.124 145 I CB 1.888 39.854 38.000 -0.057 0.000 1.289 145 I HN 0.599 nan 8.210 nan 0.000 0.441 146 G N 2.063 110.829 108.800 -0.058 0.000 2.489 146 G HA2 0.573 4.271 3.960 -0.436 0.000 0.327 146 G HA3 0.573 4.271 3.960 -0.436 0.000 0.327 146 G C 0.221 174.987 174.900 -0.224 0.000 1.189 146 G CA -0.251 44.647 45.100 -0.336 0.000 0.962 146 G HN 0.615 nan 8.290 nan 0.000 0.486 147 T N -2.898 111.605 114.554 -0.085 0.000 3.087 147 T HA 0.197 4.285 4.350 -0.436 0.000 0.283 147 T C -0.329 174.418 174.700 0.079 0.000 0.956 147 T CA -0.053 62.084 62.100 0.061 0.000 0.894 147 T CB 0.633 69.501 68.868 0.001 0.000 1.160 147 T HN 0.388 nan 8.240 nan 0.000 0.532 148 D N 2.495 122.934 120.400 0.066 0.000 2.461 148 D HA 0.192 4.570 4.640 -0.436 0.000 0.240 148 D C 1.190 177.495 176.300 0.007 0.000 1.094 148 D CA -0.579 53.423 54.000 0.002 0.000 0.868 148 D CB 1.470 42.232 40.800 -0.064 0.000 1.062 148 D HN 0.487 nan 8.370 nan 0.000 0.530 149 E N 2.459 122.615 120.200 -0.074 0.000 2.409 149 E HA -0.145 3.943 4.350 -0.436 0.000 0.198 149 E C 0.411 176.941 176.600 -0.118 0.000 1.024 149 E CA 0.696 56.986 56.400 -0.182 0.000 0.861 149 E CB 0.207 29.801 29.700 -0.176 0.000 0.788 149 E HN 0.331 nan 8.360 nan 0.000 0.521 150 E N 1.094 121.246 120.200 -0.079 0.000 2.371 150 E HA 0.019 4.107 4.350 -0.436 0.000 0.194 150 E C 0.661 177.221 176.600 -0.066 0.000 1.012 150 E CA 0.189 56.554 56.400 -0.058 0.000 0.860 150 E CB 0.217 29.894 29.700 -0.039 0.000 0.811 150 E HN 0.121 nan 8.360 nan 0.000 0.502 151 S N 0.500 116.131 115.700 -0.115 0.000 2.562 151 S HA 0.167 4.375 4.470 -0.436 0.000 0.281 151 S C 0.423 174.929 174.600 -0.157 0.000 1.333 151 S CA 0.657 58.755 58.200 -0.171 0.000 1.052 151 S CB 0.666 63.640 63.200 -0.378 0.000 0.884 151 S HN 0.298 nan 8.310 nan 0.000 0.506 152 D N 2.658 123.025 120.400 -0.055 0.000 2.593 152 D HA 0.269 4.647 4.640 -0.436 0.000 0.241 152 D C 0.416 176.846 176.300 0.217 0.000 1.257 152 D CA -0.456 53.577 54.000 0.055 0.000 0.828 152 D CB -1.216 39.664 40.800 0.134 0.000 1.049 152 D HN 0.925 nan 8.370 nan 0.000 0.490 153 W N 0.308 121.715 121.300 0.179 0.000 4.233 153 W HA -0.238 4.154 4.660 -0.447 0.000 0.328 153 W C 0.835 177.529 176.519 0.292 0.000 1.212 153 W CA 0.195 57.696 57.345 0.260 0.000 0.752 153 W CB -1.782 27.810 29.460 0.219 0.000 2.277 153 W HN 0.227 nan 8.180 nan 0.000 1.465 154 K N -0.292 120.330 120.400 0.369 0.000 2.336 154 K HA 0.090 4.148 4.320 -0.436 0.000 0.262 154 K C 1.023 177.792 176.600 0.282 0.000 0.992 154 K CA 0.172 56.622 56.287 0.271 0.000 0.927 154 K CB 0.318 32.928 32.500 0.184 0.000 0.956 154 K HN 0.069 nan 8.250 nan 0.000 0.495 155 c N 0.720 119.405 118.600 0.142 0.000 2.410 155 c HA -0.114 4.194 4.570 -0.436 0.000 0.281 155 c C 2.648 176.840 174.090 0.171 0.000 1.318 155 c CA 1.158 57.555 56.329 0.114 0.000 1.776 155 c CB -0.729 41.792 42.510 0.019 0.000 1.942 155 c HN 0.896 nan 8.230 nan 0.000 0.508 156 T N -0.429 114.208 114.554 0.138 0.000 3.088 156 T HA -0.006 4.082 4.350 -0.436 0.000 0.259 156 T C 0.372 175.146 174.700 0.123 0.000 1.122 156 T CA 0.562 62.729 62.100 0.111 0.000 1.095 156 T CB -0.477 68.434 68.868 0.072 0.000 0.930 156 T HN 0.446 nan 8.240 nan 0.000 0.508 157 D N 0.755 121.257 120.400 0.171 0.000 2.383 157 D HA 0.202 4.580 4.640 -0.436 0.000 0.248 157 D C 1.297 177.681 176.300 0.140 0.000 1.170 157 D CA -0.371 53.710 54.000 0.135 0.000 0.977 157 D CB 0.710 41.582 40.800 0.120 0.000 1.120 157 D HN 0.012 nan 8.370 nan 0.000 0.481 158 R N 0.628 121.173 120.500 0.075 0.000 2.115 158 R HA -0.258 3.820 4.340 -0.436 0.000 0.239 158 R C 2.167 178.509 176.300 0.071 0.000 1.133 158 R CA 1.688 57.823 56.100 0.059 0.000 0.935 158 R CB -1.321 28.995 30.300 0.027 0.000 0.853 158 R HN 0.605 nan 8.270 nan 0.000 0.433 159 Y N -0.392 119.875 120.300 -0.053 0.000 2.114 159 Y HA -0.212 4.078 4.550 -0.433 0.000 0.282 159 Y C 1.540 177.329 175.900 -0.185 0.000 1.165 159 Y CA 2.146 60.148 58.100 -0.164 0.000 1.148 159 Y CB -0.349 37.952 38.460 -0.266 0.000 0.972 159 Y HN 0.139 nan 8.280 nan 0.000 0.504 160 F N -0.140 119.917 119.950 0.178 0.000 2.789 160 F HA 0.134 4.402 4.527 -0.432 0.000 0.300 160 F C 2.042 177.851 175.800 0.015 0.000 1.132 160 F CA 0.279 58.329 58.000 0.083 0.000 1.404 160 F CB -0.410 38.708 39.000 0.196 0.000 1.114 160 F HN -0.101 nan 8.300 nan 0.000 0.584 161 K N -0.060 120.431 120.400 0.151 0.000 2.113 161 K HA -0.189 3.870 4.320 -0.436 0.000 0.208 161 K C 1.751 178.369 176.600 0.031 0.000 1.047 161 K CA 2.116 58.451 56.287 0.080 0.000 0.928 161 K CB -0.136 32.392 32.500 0.046 0.000 0.716 161 K HN 0.401 nan 8.250 nan 0.000 0.446 162 T N -3.240 111.291 114.554 -0.039 0.000 2.993 162 T HA 0.154 4.242 4.350 -0.436 0.000 0.260 162 T C 0.141 174.761 174.700 -0.133 0.000 0.939 162 T CA -0.574 61.483 62.100 -0.072 0.000 0.886 162 T CB 0.436 69.257 68.868 -0.079 0.000 1.209 162 T HN -0.166 nan 8.240 nan 0.000 0.518 163 E N 2.018 122.065 120.200 -0.255 0.000 2.248 163 E HA 0.382 4.470 4.350 -0.436 0.000 0.272 163 E C -0.364 176.225 176.600 -0.019 0.000 1.008 163 E CA -0.653 55.536 56.400 -0.351 0.000 0.856 163 E CB 1.507 30.538 29.700 -1.114 0.000 1.120 163 E HN 0.534 nan 8.360 nan 0.000 0.397 164 E N 1.672 121.903 120.200 0.051 0.000 2.452 164 E HA -0.027 4.061 4.350 -0.436 0.000 0.261 164 E C -0.377 176.415 176.600 0.320 0.000 0.987 164 E CA 0.054 56.554 56.400 0.166 0.000 0.926 164 E CB 0.532 30.329 29.700 0.161 0.000 0.934 164 E HN 0.315 nan 8.360 nan 0.000 0.452 165 M N 5.471 125.204 119.600 0.221 0.000 2.217 165 M HA 0.209 4.427 4.480 -0.436 0.000 0.354 165 M C -2.058 174.323 176.300 0.136 0.000 1.225 165 M CA -1.766 53.597 55.300 0.105 0.000 1.137 165 M CB 0.902 33.397 32.600 -0.175 0.000 1.576 165 M HN 0.339 nan 8.290 nan 0.000 0.461 166 P HA 0.025 nan 4.420 nan 0.000 0.271 166 P C 0.316 177.683 177.300 0.111 0.000 1.218 166 P CA -0.034 63.093 63.100 0.046 0.000 0.780 166 P CB 0.631 32.325 31.700 -0.012 0.000 0.901 167 T N 1.660 116.265 114.554 0.085 0.000 3.043 167 T HA 0.175 4.264 4.350 -0.436 0.000 0.263 167 T C 0.472 175.235 174.700 0.105 0.000 1.094 167 T CA 0.460 62.628 62.100 0.114 0.000 1.127 167 T CB -0.648 68.218 68.868 -0.004 0.000 0.905 167 T HN 0.410 nan 8.240 nan 0.000 0.490 168 L N -3.397 117.866 121.223 0.066 0.000 2.775 168 L HA 0.840 4.918 4.340 -0.436 0.000 0.263 168 L C -0.452 176.458 176.870 0.065 0.000 1.017 168 L CA -0.932 53.978 54.840 0.116 0.000 0.891 168 L CB 1.419 43.547 42.059 0.116 0.000 1.482 168 L HN 0.089 nan 8.230 nan 0.000 0.410 169 G N 0.240 109.155 108.800 0.191 0.000 2.323 169 G HA2 0.467 4.165 3.960 -0.436 0.000 0.291 169 G HA3 0.467 4.165 3.960 -0.436 0.000 0.291 169 G C -2.618 172.539 174.900 0.428 0.000 1.278 169 G CA -0.275 44.910 45.100 0.142 0.000 0.860 169 G HN 0.864 nan 8.290 nan 0.000 0.504 170 F N 0.682 120.698 119.950 0.110 0.000 2.574 170 F HA 0.812 5.075 4.527 -0.442 0.000 0.313 170 F C -0.464 175.339 175.800 0.004 0.000 1.130 170 F CA -0.664 57.463 58.000 0.212 0.000 0.936 170 F CB 2.174 41.445 39.000 0.452 0.000 1.219 170 F HN 1.313 nan 8.300 nan 0.000 0.445 171 A N 7.716 130.243 122.820 -0.488 0.000 2.741 171 A HA 0.494 4.552 4.320 -0.436 0.000 0.298 171 A C -2.488 174.829 177.584 -0.444 0.000 1.153 171 A CA -0.902 50.846 52.037 -0.482 0.000 0.816 171 A CB 0.430 19.187 19.000 -0.404 0.000 1.396 171 A HN 0.453 nan 8.150 nan 0.000 0.407 172 P HA -0.190 nan 4.420 nan 0.000 0.215 172 P C 0.764 178.000 177.300 -0.107 0.000 1.157 172 P CA 1.938 64.816 63.100 -0.371 0.000 0.874 172 P CB 0.155 31.693 31.700 -0.270 0.000 0.790 173 D N -0.363 120.014 120.400 -0.038 0.000 2.271 173 D HA 0.048 4.427 4.640 -0.436 0.000 0.206 173 D C 0.855 177.193 176.300 0.062 0.000 0.967 173 D CA 0.134 54.156 54.000 0.036 0.000 0.867 173 D CB -0.528 40.327 40.800 0.091 0.000 0.960 173 D HN 0.062 nan 8.370 nan 0.000 0.509 174 A N 0.846 123.718 122.820 0.086 0.000 2.354 174 A HA 0.189 4.247 4.320 -0.436 0.000 0.269 174 A C 1.065 178.664 177.584 0.026 0.000 1.109 174 A CA -0.369 51.743 52.037 0.125 0.000 0.800 174 A CB 1.157 20.287 19.000 0.217 0.000 1.045 174 A HN 0.108 nan 8.150 nan 0.000 0.489 175 E N 1.008 121.189 120.200 -0.031 0.000 2.102 175 E HA 0.061 4.149 4.350 -0.436 0.000 0.190 175 E C -0.737 175.531 176.600 -0.552 0.000 0.971 175 E CA 0.786 56.985 56.400 -0.334 0.000 0.821 175 E CB 0.086 29.508 29.700 -0.463 0.000 0.777 175 E HN 0.693 nan 8.360 nan 0.000 0.460 176 F N 1.790 121.824 119.950 0.140 0.000 2.523 176 F HA 0.355 4.620 4.527 -0.437 0.000 0.322 176 F C -2.295 173.568 175.800 0.106 0.000 1.361 176 F CA -2.298 55.786 58.000 0.140 0.000 1.151 176 F CB 1.085 40.151 39.000 0.111 0.000 1.391 176 F HN -0.104 nan 8.300 nan 0.000 0.566 177 P HA -0.029 nan 4.420 nan 0.000 0.272 177 P C -0.027 177.207 177.300 -0.110 0.000 1.223 177 P CA -0.225 62.905 63.100 0.050 0.000 0.784 177 P CB 1.554 33.147 31.700 -0.179 0.000 0.923 178 c N 5.041 123.459 118.600 -0.304 0.000 2.645 178 c HA 0.362 4.670 4.570 -0.436 0.000 0.451 178 c C 0.182 173.824 174.090 -0.746 0.000 1.018 178 c CA -0.168 55.782 56.329 -0.633 0.000 1.180 178 c CB -3.086 38.810 42.510 -1.024 0.000 1.563 178 c HN 0.296 nan 8.230 nan 0.000 0.551 179 I N 4.662 124.981 120.570 -0.418 0.000 2.619 179 I HA 0.298 4.207 4.170 -0.436 0.000 0.292 179 I C -0.159 175.885 176.117 -0.122 0.000 1.100 179 I CA -0.691 60.428 61.300 -0.302 0.000 1.043 179 I CB 1.474 39.256 38.000 -0.363 0.000 1.239 179 I HN 0.398 nan 8.210 nan 0.000 0.420 180 H N 3.682 122.749 119.070 -0.005 0.000 2.928 180 H HA 0.237 4.530 4.556 -0.437 0.000 0.338 180 H C 0.381 175.758 175.328 0.082 0.000 1.047 180 H CA 0.905 56.968 56.048 0.024 0.000 1.435 180 H CB 1.278 31.041 29.762 0.003 0.000 1.428 180 H HN 0.928 nan 8.280 nan 0.000 0.590 181 G N 2.346 111.235 108.800 0.148 0.000 3.554 181 G HA2 -0.011 3.688 3.960 -0.436 0.000 0.168 181 G HA3 -0.011 3.688 3.960 -0.436 0.000 0.168 181 G C -0.439 174.432 174.900 -0.048 0.000 1.271 181 G CA -0.418 44.702 45.100 0.033 0.000 1.339 181 G HN 0.506 nan 8.290 nan 0.000 0.731 182 E N 1.310 121.405 120.200 -0.175 0.000 2.289 182 E HA 0.376 4.464 4.350 -0.436 0.000 0.278 182 E C -0.103 176.427 176.600 -0.118 0.000 1.032 182 E CA -0.308 55.976 56.400 -0.194 0.000 0.854 182 E CB 0.671 30.133 29.700 -0.397 0.000 1.046 182 E HN 0.136 nan 8.360 nan 0.000 0.409 183 K N 1.841 122.190 120.400 -0.085 0.000 2.219 183 K HA 0.165 4.224 4.320 -0.436 0.000 0.258 183 K C 0.362 176.840 176.600 -0.203 0.000 1.008 183 K CA -0.148 56.068 56.287 -0.118 0.000 0.928 183 K CB 0.835 33.284 32.500 -0.085 0.000 0.983 183 K HN 0.628 nan 8.250 nan 0.000 0.484 184 G N 1.049 109.552 108.800 -0.495 0.000 2.634 184 G HA2 0.380 4.078 3.960 -0.436 0.000 0.255 184 G HA3 0.380 4.078 3.960 -0.436 0.000 0.255 184 G C -0.675 173.926 174.900 -0.498 0.000 1.205 184 G CA -0.468 44.208 45.100 -0.706 0.000 0.884 184 G HN 0.570 nan 8.290 nan 0.000 0.549 185 I N 0.119 120.561 120.570 -0.214 0.000 2.644 185 I HA 0.499 4.407 4.170 -0.436 0.000 0.291 185 I C -0.721 175.413 176.117 0.028 0.000 1.180 185 I CA -0.545 60.737 61.300 -0.029 0.000 1.040 185 I CB 2.139 40.129 38.000 -0.016 0.000 1.255 185 I HN 0.686 nan 8.210 nan 0.000 0.422 186 T N 2.299 116.875 114.554 0.037 0.000 2.883 186 T HA 0.728 4.816 4.350 -0.436 0.000 0.296 186 T C -0.458 174.290 174.700 0.080 0.000 1.117 186 T CA -0.763 61.352 62.100 0.024 0.000 1.006 186 T CB 1.949 70.762 68.868 -0.091 0.000 1.191 186 T HN 0.685 nan 8.240 nan 0.000 0.508 187 T N -0.530 114.092 114.554 0.114 0.000 2.903 187 T HA 0.864 4.952 4.350 -0.436 0.000 0.299 187 T C -1.169 173.671 174.700 0.232 0.000 1.093 187 T CA -0.935 61.199 62.100 0.056 0.000 1.002 187 T CB 1.492 70.309 68.868 -0.085 0.000 1.127 187 T HN 1.023 nan 8.240 nan 0.000 0.488 188 F N -1.317 118.787 119.950 0.256 0.000 2.773 188 F HA 0.776 5.041 4.527 -0.437 0.000 0.314 188 F C -1.985 174.015 175.800 0.333 0.000 1.160 188 F CA -1.204 56.951 58.000 0.258 0.000 0.920 188 F CB 0.655 39.805 39.000 0.249 0.000 1.323 188 F HN 0.442 nan 8.300 nan 0.000 0.457 189 D N 1.979 122.713 120.400 0.555 0.000 2.350 189 D HA 0.511 4.889 4.640 -0.436 0.000 0.245 189 D C -0.800 175.805 176.300 0.509 0.000 1.036 189 D CA -0.217 54.054 54.000 0.452 0.000 0.848 189 D CB 2.611 43.612 40.800 0.335 0.000 1.307 189 D HN 0.583 nan 8.370 nan 0.000 0.469 190 L N 1.778 123.304 121.223 0.504 0.000 2.264 190 L HA 0.390 4.468 4.340 -0.436 0.000 0.287 190 L C -0.391 176.770 176.870 0.486 0.000 1.039 190 L CA -0.849 54.288 54.840 0.495 0.000 0.829 190 L CB 1.055 43.400 42.059 0.477 0.000 1.211 190 L HN -0.044 nan 8.230 nan 0.000 0.427 191 V N 3.329 123.456 119.914 0.356 0.000 2.398 191 V HA 0.250 4.109 4.120 -0.436 0.000 0.286 191 V C 0.159 176.196 176.094 -0.096 0.000 1.026 191 V CA -0.572 61.818 62.300 0.151 0.000 0.868 191 V CB 1.786 33.661 31.823 0.087 0.000 0.982 191 V HN 0.751 nan 8.190 nan 0.000 0.443 192 Q N 3.723 123.289 119.800 -0.389 0.000 2.259 192 Q HA 0.259 4.337 4.340 -0.436 0.000 0.249 192 Q C -0.374 175.362 176.000 -0.441 0.000 0.914 192 Q CA -0.640 54.595 55.803 -0.946 0.000 0.904 192 Q CB 0.808 29.075 28.738 -0.786 0.000 1.213 192 Q HN 0.728 nan 8.270 nan 0.000 0.428 193 N N 3.523 121.997 118.700 -0.377 0.000 2.420 193 N HA 0.046 4.524 4.740 -0.436 0.000 0.262 193 N C -0.820 174.598 175.510 -0.154 0.000 1.144 193 N CA -0.023 52.915 53.050 -0.187 0.000 0.952 193 N CB 0.945 39.365 38.487 -0.112 0.000 1.081 193 N HN 0.417 nan 8.380 nan 0.000 0.480 194 K N 2.745 123.072 120.400 -0.123 0.000 2.402 194 K HA 0.066 4.124 4.320 -0.436 0.000 0.285 194 K C -0.629 175.942 176.600 -0.048 0.000 1.054 194 K CA -0.300 55.935 56.287 -0.086 0.000 1.001 194 K CB 0.075 32.516 32.500 -0.098 0.000 0.946 194 K HN 0.290 nan 8.250 nan 0.000 0.473 195 L N 5.236 126.448 121.223 -0.019 0.000 2.407 195 L HA 0.192 4.270 4.340 -0.436 0.000 0.282 195 L C 1.111 177.981 176.870 -0.001 0.000 1.110 195 L CA 0.903 55.742 54.840 -0.001 0.000 0.863 195 L CB 0.149 42.222 42.059 0.023 0.000 1.207 195 L HN 0.868 nan 8.230 nan 0.000 0.454 196 T N 1.237 115.786 114.554 -0.008 0.000 4.309 196 T HA 0.525 4.613 4.350 -0.436 0.000 0.242 196 T C 0.450 175.150 174.700 -0.001 0.000 1.142 196 T CA 0.252 62.347 62.100 -0.009 0.000 1.042 196 T CB -0.845 68.014 68.868 -0.015 0.000 1.366 196 T HN 0.633 nan 8.240 nan 0.000 0.942 197 E N 1.558 121.762 120.200 0.006 0.000 2.224 197 E HA 0.551 4.640 4.350 -0.436 0.000 0.265 197 E C -0.862 175.745 176.600 0.012 0.000 0.878 197 E CA -0.933 55.472 56.400 0.009 0.000 0.759 197 E CB 0.629 30.337 29.700 0.014 0.000 1.164 197 E HN 0.550 nan 8.360 nan 0.000 0.414 198 D N 1.062 121.467 120.400 0.008 0.000 2.364 198 D HA 0.327 4.705 4.640 -0.436 0.000 0.236 198 D C 0.604 176.911 176.300 0.011 0.000 1.221 198 D CA 1.233 55.238 54.000 0.008 0.000 0.891 198 D CB 0.544 41.347 40.800 0.005 0.000 1.190 198 D HN 0.700 nan 8.370 nan 0.000 0.449 199 Q N -2.083 117.724 119.800 0.011 0.000 2.756 199 Q HA 0.521 4.599 4.340 -0.436 0.000 0.295 199 Q C -1.238 174.768 176.000 0.009 0.000 0.903 199 Q CA -1.062 54.748 55.803 0.012 0.000 0.768 199 Q CB 0.348 29.098 28.738 0.019 0.000 1.472 199 Q HN 0.327 nan 8.270 nan 0.000 0.416 200 D N 0.316 120.720 120.400 0.008 0.000 2.357 200 D HA 0.176 4.554 4.640 -0.436 0.000 0.242 200 D C -0.388 175.914 176.300 0.002 0.000 1.153 200 D CA 0.040 54.042 54.000 0.004 0.000 0.918 200 D CB 0.756 41.558 40.800 0.003 0.000 1.181 200 D HN 0.578 nan 8.370 nan 0.000 0.435 201 E N 1.214 121.411 120.200 -0.005 0.000 2.265 201 E HA 0.211 4.299 4.350 -0.436 0.000 0.272 201 E C -1.979 174.610 176.600 -0.017 0.000 1.067 201 E CA -1.191 55.203 56.400 -0.011 0.000 0.900 201 E CB 0.704 30.393 29.700 -0.019 0.000 1.017 201 E HN 0.386 nan 8.360 nan 0.000 0.431 202 P HA 0.120 nan 4.420 nan 0.000 0.276 202 P C -0.156 177.107 177.300 -0.061 0.000 1.244 202 P CA -0.394 62.703 63.100 -0.006 0.000 0.801 202 P CB 0.942 32.658 31.700 0.027 0.000 1.006 203 D N -0.176 120.181 120.400 -0.071 0.000 2.133 203 D HA -0.150 4.228 4.640 -0.436 0.000 0.192 203 D C 0.090 176.047 176.300 -0.573 0.000 1.001 203 D CA 2.087 55.914 54.000 -0.288 0.000 0.844 203 D CB -0.418 40.316 40.800 -0.111 0.000 0.944 203 D HN 0.468 nan 8.370 nan 0.000 0.447 204 Y N -0.646 119.646 120.300 -0.013 0.000 2.406 204 Y HA 0.363 4.652 4.550 -0.436 0.000 0.340 204 Y C -0.039 175.856 175.900 -0.008 0.000 0.975 204 Y CA -0.910 57.182 58.100 -0.013 0.000 1.056 204 Y CB 1.853 40.296 38.460 -0.029 0.000 1.210 204 Y HN -0.306 nan 8.280 nan 0.000 0.448 205 E N 3.316 123.589 120.200 0.122 0.000 2.165 205 E HA 0.374 4.462 4.350 -0.436 0.000 0.266 205 E C -1.684 174.978 176.600 0.102 0.000 0.889 205 E CA -1.087 55.368 56.400 0.092 0.000 0.756 205 E CB 1.386 31.122 29.700 0.060 0.000 1.131 205 E HN 0.629 nan 8.360 nan 0.000 0.411 206 L N 6.055 127.330 121.223 0.088 0.000 2.313 206 L HA 0.239 4.318 4.340 -0.436 0.000 0.282 206 L C 0.193 177.174 176.870 0.185 0.000 1.092 206 L CA 0.586 55.483 54.840 0.095 0.000 0.831 206 L CB 0.582 42.615 42.059 -0.043 0.000 1.159 206 L HN 0.747 nan 8.230 nan 0.000 0.442 207 I N 2.339 123.007 120.570 0.162 0.000 2.556 207 I HA 0.092 4.000 4.170 -0.436 0.000 0.251 207 I C 0.574 176.800 176.117 0.181 0.000 1.105 207 I CA 0.850 62.239 61.300 0.148 0.000 1.436 207 I CB -0.140 37.911 38.000 0.084 0.000 1.139 207 I HN 0.768 nan 8.210 nan 0.000 0.438 208 T N -2.309 112.361 114.554 0.194 0.000 2.868 208 T HA 0.567 4.655 4.350 -0.436 0.000 0.306 208 T C -1.174 173.697 174.700 0.286 0.000 1.224 208 T CA -0.590 61.639 62.100 0.214 0.000 1.012 208 T CB 2.491 71.418 68.868 0.097 0.000 1.221 208 T HN -0.036 nan 8.240 nan 0.000 0.499 209 F N 1.063 121.095 119.950 0.137 0.000 2.569 209 F HA 0.731 4.997 4.527 -0.436 0.000 0.312 209 F C -1.430 174.434 175.800 0.107 0.000 1.109 209 F CA -0.659 57.416 58.000 0.125 0.000 0.919 209 F CB 1.727 40.828 39.000 0.169 0.000 1.211 209 F HN 0.529 nan 8.300 nan 0.000 0.446 210 K N 3.898 124.157 120.400 -0.236 0.000 2.513 210 K HA 0.563 4.621 4.320 -0.436 0.000 0.251 210 K C -1.528 174.984 176.600 -0.147 0.000 0.939 210 K CA -0.788 55.470 56.287 -0.049 0.000 0.793 210 K CB 1.796 34.293 32.500 -0.004 0.000 1.241 210 K HN 0.554 nan 8.250 nan 0.000 0.431 211 S N 0.670 116.415 115.700 0.075 0.000 2.605 211 S HA 0.662 4.870 4.470 -0.436 0.000 0.279 211 S C -0.966 173.721 174.600 0.146 0.000 1.166 211 S CA 0.348 58.617 58.200 0.115 0.000 0.975 211 S CB 0.896 64.201 63.200 0.176 0.000 1.111 211 S HN 1.063 nan 8.310 nan 0.000 0.465 212 G N 2.336 111.204 108.800 0.113 0.000 3.067 212 G HA2 0.369 4.067 3.960 -0.436 0.000 0.686 212 G HA3 0.369 4.067 3.960 -0.436 0.000 0.686 212 G C -0.071 174.862 174.900 0.055 0.000 1.119 212 G CA 0.626 45.776 45.100 0.083 0.000 0.790 212 G HN 1.265 nan 8.290 nan 0.000 0.605 213 E N 1.939 122.169 120.200 0.050 0.000 2.132 213 E HA 0.309 4.398 4.350 -0.436 0.000 0.193 213 E C 1.293 177.936 176.600 0.072 0.000 0.951 213 E CA 1.463 57.895 56.400 0.053 0.000 0.843 213 E CB 0.169 29.897 29.700 0.047 0.000 0.807 213 E HN 0.934 nan 8.360 nan 0.000 0.467 214 R N -1.063 119.481 120.500 0.073 0.000 2.711 214 R HA 0.542 4.620 4.340 -0.436 0.000 0.284 214 R C 0.196 176.562 176.300 0.110 0.000 0.968 214 R CA -0.705 55.473 56.100 0.130 0.000 0.924 214 R CB 1.035 31.405 30.300 0.116 0.000 1.162 214 R HN 0.277 nan 8.270 nan 0.000 0.465 215 Y N 1.395 121.714 120.300 0.032 0.000 2.228 215 Y HA -0.282 4.007 4.550 -0.436 0.000 0.285 215 Y C 1.745 177.651 175.900 0.010 0.000 1.178 215 Y CA 1.837 59.948 58.100 0.018 0.000 1.202 215 Y CB -0.006 38.457 38.460 0.004 0.000 0.974 215 Y HN 0.638 nan 8.280 nan 0.000 0.527 216 N N -1.374 117.419 118.700 0.156 0.000 2.238 216 N HA 0.091 4.569 4.740 -0.436 0.000 0.222 216 N C -0.535 175.010 175.510 0.058 0.000 1.133 216 N CA 0.223 53.327 53.050 0.090 0.000 0.854 216 N CB 0.062 38.596 38.487 0.079 0.000 1.041 216 N HN 0.039 nan 8.380 nan 0.000 0.510 217 M N 0.541 120.174 119.600 0.055 0.000 2.456 217 M HA 0.365 4.583 4.480 -0.436 0.000 0.324 217 M C -0.517 175.806 176.300 0.039 0.000 1.124 217 M CA -1.057 54.269 55.300 0.043 0.000 0.959 217 M CB 2.239 34.867 32.600 0.047 0.000 1.692 217 M HN -0.292 nan 8.290 nan 0.000 0.444 218 V N 4.680 124.616 119.914 0.036 0.000 2.485 218 V HA 0.114 3.972 4.120 -0.436 0.000 0.287 218 V C -1.956 174.177 176.094 0.065 0.000 1.022 218 V CA -0.987 61.340 62.300 0.045 0.000 1.067 218 V CB 0.013 31.858 31.823 0.038 0.000 0.967 218 V HN 0.603 nan 8.190 nan 0.000 0.479 219 P HA 0.078 nan 4.420 nan 0.000 0.264 219 P C -0.035 177.332 177.300 0.112 0.000 1.193 219 P CA 0.016 63.179 63.100 0.105 0.000 0.763 219 P CB 0.438 32.218 31.700 0.134 0.000 0.810 220 D N 0.402 120.869 120.400 0.113 0.000 2.349 220 D HA 0.018 4.396 4.640 -0.436 0.000 0.214 220 D C -0.027 176.363 176.300 0.150 0.000 1.063 220 D CA 0.441 54.506 54.000 0.109 0.000 0.847 220 D CB -0.408 40.444 40.800 0.086 0.000 0.933 220 D HN 0.448 nan 8.370 nan 0.000 0.513 221 H N -0.337 118.763 119.070 0.050 0.000 2.806 221 H HA 0.685 4.979 4.556 -0.436 0.000 0.367 221 H C -1.660 173.683 175.328 0.025 0.000 1.136 221 H CA -0.637 55.432 56.048 0.035 0.000 1.178 221 H CB 1.940 31.712 29.762 0.016 0.000 1.718 221 H HN 0.070 nan 8.280 nan 0.000 0.540 222 A N 3.960 126.550 122.820 -0.383 0.000 2.455 222 A HA 0.520 4.578 4.320 -0.436 0.000 0.300 222 A C -1.363 175.975 177.584 -0.411 0.000 1.040 222 A CA -0.690 51.178 52.037 -0.281 0.000 0.697 222 A CB 1.660 20.596 19.000 -0.107 0.000 1.265 222 A HN 0.729 nan 8.150 nan 0.000 0.407 223 E N 1.505 121.471 120.200 -0.390 0.000 2.263 223 E HA 0.647 4.735 4.350 -0.436 0.000 0.268 223 E C -1.068 175.304 176.600 -0.380 0.000 0.884 223 E CA -0.643 55.595 56.400 -0.270 0.000 0.766 223 E CB 1.840 31.509 29.700 -0.051 0.000 1.196 223 E HN 1.052 nan 8.360 nan 0.000 0.416 224 A N 4.900 127.586 122.820 -0.223 0.000 2.343 224 A HA 0.673 4.731 4.320 -0.436 0.000 0.316 224 A C -0.748 176.828 177.584 -0.013 0.000 1.104 224 A CA -0.725 51.278 52.037 -0.057 0.000 0.768 224 A CB 1.097 20.165 19.000 0.112 0.000 1.213 224 A HN 0.657 nan 8.150 nan 0.000 0.456 225 R N 1.281 121.806 120.500 0.041 0.000 2.437 225 R HA 0.617 4.696 4.340 -0.436 0.000 0.310 225 R C -1.546 174.794 176.300 0.068 0.000 0.955 225 R CA -0.529 55.594 56.100 0.038 0.000 0.851 225 R CB 2.127 32.448 30.300 0.036 0.000 1.161 225 R HN 0.446 nan 8.270 nan 0.000 0.446 226 V N 4.426 124.378 119.914 0.062 0.000 2.525 226 V HA 0.205 4.063 4.120 -0.436 0.000 0.299 226 V C -0.749 175.396 176.094 0.086 0.000 1.034 226 V CA -0.938 61.417 62.300 0.092 0.000 0.863 226 V CB 1.983 33.876 31.823 0.117 0.000 0.999 226 V HN 0.500 nan 8.190 nan 0.000 0.423 227 L N 6.554 127.822 121.223 0.075 0.000 2.385 227 L HA 0.410 4.488 4.340 -0.436 0.000 0.281 227 L C -0.117 176.763 176.870 0.017 0.000 1.106 227 L CA 0.398 55.262 54.840 0.040 0.000 0.856 227 L CB 1.046 43.120 42.059 0.026 0.000 1.186 227 L HN 0.473 nan 8.230 nan 0.000 0.453 228 V N 7.053 126.962 119.914 -0.008 0.000 2.364 228 V HA 0.189 4.047 4.120 -0.436 0.000 0.272 228 V C 1.280 177.271 176.094 -0.172 0.000 1.036 228 V CA -0.430 61.804 62.300 -0.110 0.000 0.880 228 V CB 1.074 32.894 31.823 -0.006 0.000 0.991 228 V HN 0.882 nan 8.190 nan 0.000 0.460 229 K N 4.233 124.460 120.400 -0.290 0.000 2.031 229 K HA -0.067 3.991 4.320 -0.436 0.000 0.205 229 K C 1.458 177.967 176.600 -0.152 0.000 1.049 229 K CA 1.980 58.151 56.287 -0.193 0.000 0.939 229 K CB 0.299 32.683 32.500 -0.193 0.000 0.717 229 K HN 0.821 nan 8.250 nan 0.000 0.438 230 E N 0.402 120.490 120.200 -0.188 0.000 3.844 230 E HA 0.000 4.089 4.350 -0.436 0.000 0.201 230 E C -0.007 176.553 176.600 -0.066 0.000 1.278 230 E CA 0.117 56.455 56.400 -0.103 0.000 1.565 230 E CB -0.440 29.209 29.700 -0.084 0.000 1.543 230 E HN 0.307 nan 8.360 nan 0.000 0.584 231 N N 0.607 119.271 118.700 -0.060 0.000 2.602 231 N HA 0.250 4.729 4.740 -0.436 0.000 0.238 231 N C 0.436 176.002 175.510 0.092 0.000 1.084 231 N CA -0.101 52.966 53.050 0.028 0.000 0.952 231 N CB 0.925 39.450 38.487 0.065 0.000 1.244 231 N HN 0.340 nan 8.380 nan 0.000 0.512 232 M N 2.317 121.961 119.600 0.074 0.000 2.236 232 M HA -0.053 4.165 4.480 -0.436 0.000 0.266 232 M C 2.011 178.381 176.300 0.116 0.000 1.070 232 M CA 1.445 56.809 55.300 0.106 0.000 1.137 232 M CB -0.449 32.191 32.600 0.067 0.000 1.378 232 M HN 0.580 nan 8.290 nan 0.000 0.426 233 T N -0.847 113.761 114.554 0.089 0.000 2.777 233 T HA -0.145 3.944 4.350 -0.436 0.000 0.266 233 T C 1.475 176.235 174.700 0.100 0.000 1.040 233 T CA 1.962 64.111 62.100 0.082 0.000 1.141 233 T CB -0.462 68.441 68.868 0.058 0.000 0.868 233 T HN 0.380 nan 8.240 nan 0.000 0.444 234 D N 0.826 121.293 120.400 0.112 0.000 2.117 234 D HA -0.054 4.324 4.640 -0.436 0.000 0.197 234 D C 2.310 178.706 176.300 0.160 0.000 0.987 234 D CA 1.203 55.276 54.000 0.120 0.000 0.829 234 D CB -0.491 40.379 40.800 0.116 0.000 0.961 234 D HN 0.399 nan 8.370 nan 0.000 0.460 235 V N 1.175 121.206 119.914 0.194 0.000 2.427 235 V HA -0.167 3.691 4.120 -0.436 0.000 0.248 235 V C 2.515 178.754 176.094 0.242 0.000 1.051 235 V CA 0.912 63.347 62.300 0.226 0.000 1.048 235 V CB -0.342 31.600 31.823 0.197 0.000 0.666 235 V HN 0.174 nan 8.190 nan 0.000 0.456 236 I N -0.046 120.632 120.570 0.180 0.000 2.202 236 I HA -0.269 3.640 4.170 -0.436 0.000 0.242 236 I C 2.773 178.994 176.117 0.173 0.000 1.091 236 I CA 1.560 62.960 61.300 0.166 0.000 1.368 236 I CB -0.420 37.652 38.000 0.120 0.000 1.058 236 I HN 0.368 nan 8.210 nan 0.000 0.410 237 Q N 0.569 120.454 119.800 0.143 0.000 2.050 237 Q HA -0.230 3.849 4.340 -0.436 0.000 0.202 237 Q C 1.813 177.911 176.000 0.163 0.000 0.980 237 Q CA 1.627 57.503 55.803 0.122 0.000 0.840 237 Q CB -0.256 28.534 28.738 0.086 0.000 0.898 237 Q HN 0.484 nan 8.270 nan 0.000 0.424 238 D N 0.389 120.919 120.400 0.216 0.000 2.117 238 D HA -0.149 4.229 4.640 -0.436 0.000 0.197 238 D C 1.551 178.022 176.300 0.286 0.000 0.987 238 D CA 0.789 54.982 54.000 0.321 0.000 0.829 238 D CB -0.335 40.716 40.800 0.418 0.000 0.961 238 D HN 0.107 nan 8.370 nan 0.000 0.460 239 F N 2.044 121.921 119.950 -0.122 0.000 2.095 239 F HA -0.150 4.115 4.527 -0.436 0.000 0.298 239 F C 2.075 177.762 175.800 -0.189 0.000 1.104 239 F CA 1.392 59.042 58.000 -0.585 0.000 1.232 239 F CB -0.191 38.492 39.000 -0.529 0.000 0.987 239 F HN -0.054 nan 8.300 nan 0.000 0.475 240 E N -1.436 118.710 120.200 -0.090 0.000 2.110 240 E HA -0.278 3.811 4.350 -0.436 0.000 0.193 240 E C 2.072 178.610 176.600 -0.104 0.000 0.988 240 E CA 1.448 57.752 56.400 -0.159 0.000 0.804 240 E CB -0.662 29.024 29.700 -0.023 0.000 0.745 240 E HN 0.575 nan 8.360 nan 0.000 0.458 241 Y N 0.685 120.936 120.300 -0.081 0.000 2.200 241 Y HA -0.239 4.049 4.550 -0.436 0.000 0.290 241 Y C 2.019 177.887 175.900 -0.053 0.000 1.137 241 Y CA 1.242 59.315 58.100 -0.044 0.000 1.163 241 Y CB -0.390 38.091 38.460 0.034 0.000 0.988 241 Y HN -0.009 nan 8.280 nan 0.000 0.518 242 F N 0.204 120.046 119.950 -0.179 0.000 2.095 242 F HA -0.263 4.002 4.527 -0.436 0.000 0.298 242 F C 2.020 177.605 175.800 -0.359 0.000 1.104 242 F CA 1.852 59.710 58.000 -0.238 0.000 1.232 242 F CB -0.645 38.267 39.000 -0.146 0.000 0.987 242 F HN 0.041 nan 8.300 nan 0.000 0.475 243 L N 0.015 120.984 121.223 -0.422 0.000 2.013 243 L HA -0.261 3.818 4.340 -0.436 0.000 0.212 243 L C 2.637 179.229 176.870 -0.464 0.000 1.073 243 L CA 1.982 56.534 54.840 -0.480 0.000 0.753 243 L CB -0.949 40.807 42.059 -0.505 0.000 0.890 243 L HN 0.242 nan 8.230 nan 0.000 0.432 244 E N -0.143 119.799 120.200 -0.429 0.000 2.051 244 E HA -0.241 3.848 4.350 -0.436 0.000 0.192 244 E C 2.196 178.448 176.600 -0.580 0.000 0.991 244 E CA 1.276 57.411 56.400 -0.442 0.000 0.799 244 E CB 0.064 29.571 29.700 -0.320 0.000 0.748 244 E HN 0.461 nan 8.360 nan 0.000 0.449 245 Q N 0.054 119.475 119.800 -0.632 0.000 2.167 245 Q HA -0.099 3.979 4.340 -0.436 0.000 0.202 245 Q C 1.073 176.859 176.000 -0.358 0.000 0.970 245 Q CA 1.099 56.573 55.803 -0.549 0.000 0.855 245 Q CB -0.300 28.045 28.738 -0.655 0.000 0.911 245 Q HN 0.297 nan 8.270 nan 0.000 0.438 246 N N -0.450 117.979 118.700 -0.450 0.000 2.235 246 N HA 0.029 4.507 4.740 -0.436 0.000 0.209 246 N C -1.083 174.332 175.510 -0.158 0.000 1.122 246 N CA -0.069 52.803 53.050 -0.298 0.000 0.845 246 N CB 0.244 38.404 38.487 -0.546 0.000 1.004 246 N HN 0.152 nan 8.380 nan 0.000 0.499 247 H N -0.440 118.441 119.070 -0.315 0.000 2.604 247 H HA -0.150 4.144 4.556 -0.436 0.000 0.324 247 H C -1.074 174.100 175.328 -0.257 0.000 1.068 247 H CA 0.269 56.170 56.048 -0.244 0.000 1.091 247 H CB -1.221 28.429 29.762 -0.185 0.000 1.611 247 H HN 0.102 nan 8.280 nan 0.000 0.387 248 L N 0.164 121.254 121.223 -0.222 0.000 2.333 248 L HA 0.715 4.793 4.340 -0.436 0.000 0.263 248 L C 0.408 177.174 176.870 -0.173 0.000 1.014 248 L CA -0.472 54.243 54.840 -0.209 0.000 0.820 248 L CB 1.578 43.480 42.059 -0.262 0.000 1.352 248 L HN 0.565 nan 8.230 nan 0.000 0.421 249 Q N 0.092 119.821 119.800 -0.120 0.000 2.235 249 Q HA 0.857 4.935 4.340 -0.436 0.000 0.256 249 Q C -0.128 175.825 176.000 -0.078 0.000 0.951 249 Q CA -0.140 55.607 55.803 -0.094 0.000 0.890 249 Q CB 1.768 30.476 28.738 -0.051 0.000 1.279 249 Q HN 1.121 nan 8.270 nan 0.000 0.444 250 G N 0.281 109.042 108.800 -0.066 0.000 2.349 250 G HA2 0.620 4.318 3.960 -0.436 0.000 0.294 250 G HA3 0.620 4.318 3.960 -0.436 0.000 0.294 250 G C -1.889 173.047 174.900 0.060 0.000 1.380 250 G CA 0.276 45.382 45.100 0.011 0.000 0.811 250 G HN 1.373 nan 8.290 nan 0.000 0.519 251 D N -1.933 118.583 120.400 0.194 0.000 2.713 251 D HA 0.679 5.057 4.640 -0.436 0.000 0.306 251 D C -0.430 176.017 176.300 0.244 0.000 1.299 251 D CA 0.087 54.214 54.000 0.211 0.000 0.823 251 D CB 1.016 41.875 40.800 0.098 0.000 1.353 251 D HN 1.173 nan 8.370 nan 0.000 0.447 252 S N -1.483 114.312 115.700 0.158 0.000 2.570 252 S HA 0.815 5.023 4.470 -0.436 0.000 0.286 252 S C -0.808 173.817 174.600 0.042 0.000 1.099 252 S CA -0.613 57.620 58.200 0.055 0.000 0.913 252 S CB 1.926 65.148 63.200 0.036 0.000 1.085 252 S HN 0.573 nan 8.310 nan 0.000 0.480 253 T N 1.000 115.564 114.554 0.016 0.000 2.912 253 T HA 0.675 4.763 4.350 -0.436 0.000 0.299 253 T C -1.453 173.257 174.700 0.017 0.000 1.052 253 T CA -0.555 61.558 62.100 0.021 0.000 0.996 253 T CB 1.692 70.572 68.868 0.020 0.000 1.070 253 T HN 0.897 nan 8.240 nan 0.000 0.465 254 V N 2.781 122.708 119.914 0.022 0.000 2.656 254 V HA 0.840 4.698 4.120 -0.436 0.000 0.307 254 V C -1.835 174.270 176.094 0.019 0.000 1.051 254 V CA -0.509 61.805 62.300 0.023 0.000 0.893 254 V CB 1.995 33.835 31.823 0.029 0.000 0.999 254 V HN 0.925 nan 8.190 nan 0.000 0.426 255 D N 3.575 123.986 120.400 0.017 0.000 2.738 255 D HA 0.324 4.702 4.640 -0.436 0.000 0.218 255 D C -0.135 176.173 176.300 0.013 0.000 1.345 255 D CA 0.285 54.293 54.000 0.014 0.000 0.943 255 D CB 1.824 42.632 40.800 0.013 0.000 1.514 255 D HN 0.798 nan 8.370 nan 0.000 0.585 256 S N 2.246 117.952 115.700 0.011 0.000 3.549 256 S HA -0.065 4.143 4.470 -0.436 0.000 0.366 256 S C 1.281 175.886 174.600 0.007 0.000 1.012 256 S CA 1.496 59.700 58.200 0.007 0.000 1.141 256 S CB -1.664 61.540 63.200 0.006 0.000 0.910 256 S HN 1.503 nan 8.310 nan 0.000 0.471 257 G N -0.343 108.462 108.800 0.009 0.000 2.179 257 G HA2 -0.293 3.405 3.960 -0.436 0.000 0.260 257 G HA3 -0.293 3.405 3.960 -0.436 0.000 0.260 257 G C 0.022 174.932 174.900 0.016 0.000 0.977 257 G CA 0.202 45.306 45.100 0.007 0.000 0.641 257 G HN 0.771 nan 8.290 nan 0.000 0.533 258 I N 1.204 121.785 120.570 0.019 0.000 2.304 258 I HA 0.463 4.372 4.170 -0.436 0.000 0.291 258 I C 0.093 176.226 176.117 0.026 0.000 1.018 258 I CA -0.842 60.473 61.300 0.025 0.000 1.260 258 I CB 1.346 39.358 38.000 0.021 0.000 1.390 258 I HN 0.082 nan 8.210 nan 0.000 0.475 259 L N 8.895 130.139 121.223 0.034 0.000 2.275 259 L HA 0.430 4.508 4.340 -0.436 0.000 0.288 259 L C -0.481 176.386 176.870 -0.005 0.000 1.046 259 L CA -0.157 54.696 54.840 0.021 0.000 0.805 259 L CB 1.427 43.512 42.059 0.044 0.000 1.193 259 L HN 0.300 nan 8.230 nan 0.000 0.426 260 V N 6.967 126.867 119.914 -0.022 0.000 2.328 260 V HA 0.384 4.243 4.120 -0.436 0.000 0.278 260 V C 0.093 176.127 176.094 -0.100 0.000 1.021 260 V CA -0.532 61.743 62.300 -0.041 0.000 0.838 260 V CB 1.063 32.879 31.823 -0.012 0.000 0.999 260 V HN 0.591 nan 8.190 nan 0.000 0.447 261 L N 4.417 125.534 121.223 -0.177 0.000 2.282 261 L HA 0.658 4.736 4.340 -0.436 0.000 0.288 261 L C 0.140 176.899 176.870 -0.185 0.000 1.033 261 L CA -0.007 54.617 54.840 -0.360 0.000 0.807 261 L CB 1.887 43.574 42.059 -0.621 0.000 1.209 261 L HN 0.665 nan 8.230 nan 0.000 0.423 262 T N 3.010 117.537 114.554 -0.045 0.000 2.881 262 T HA 0.614 4.702 4.350 -0.436 0.000 0.290 262 T C -1.039 173.703 174.700 0.071 0.000 1.000 262 T CA -0.358 61.717 62.100 -0.041 0.000 0.978 262 T CB 1.472 70.325 68.868 -0.025 0.000 0.997 262 T HN 0.203 nan 8.240 nan 0.000 0.443 263 V N 5.375 125.258 119.914 -0.052 0.000 2.540 263 V HA 0.532 4.390 4.120 -0.436 0.000 0.302 263 V C -0.358 175.667 176.094 -0.114 0.000 1.035 263 V CA -0.912 61.391 62.300 0.006 0.000 0.873 263 V CB 1.917 33.822 31.823 0.136 0.000 0.992 263 V HN 0.833 nan 8.190 nan 0.000 0.428 264 E N 2.970 123.142 120.200 -0.047 0.000 2.266 264 E HA 0.677 4.766 4.350 -0.436 0.000 0.277 264 E C 0.198 176.799 176.600 0.001 0.000 1.018 264 E CA -0.141 56.254 56.400 -0.009 0.000 0.840 264 E CB 2.261 31.970 29.700 0.014 0.000 1.082 264 E HN 0.854 nan 8.360 nan 0.000 0.395 265 G N -0.124 108.695 108.800 0.032 0.000 2.727 265 G HA2 0.620 4.318 3.960 -0.436 0.000 0.289 265 G HA3 0.620 4.318 3.960 -0.436 0.000 0.289 265 G C -1.218 173.703 174.900 0.036 0.000 1.418 265 G CA -0.539 44.577 45.100 0.026 0.000 0.818 265 G HN 0.491 nan 8.290 nan 0.000 0.486 266 K N -1.141 119.275 120.400 0.026 0.000 2.221 266 K HA 0.942 5.000 4.320 -0.436 0.000 0.258 266 K C 0.165 176.784 176.600 0.031 0.000 0.944 266 K CA -0.039 56.261 56.287 0.022 0.000 0.823 266 K CB 1.533 nan 32.500 nan 0.000 1.113 266 K HN 1.699 nan 8.250 nan 0.000 0.431 267 A N 0.237 123.075 122.820 0.030 0.000 3.068 267 A HA 1.055 5.113 4.320 -0.436 0.000 0.229 267 A C 0.900 178.498 177.584 0.022 0.000 1.561 267 A CA 0.478 52.535 52.037 0.032 0.000 0.876 267 A CB 0.047 19.068 19.000 0.036 0.000 1.700 267 A HN 2.704 nan 8.150 nan 0.000 0.535 268 V N -4.410 115.517 119.914 0.023 0.000 2.033 268 V HA 0.364 4.222 4.120 -0.436 0.000 0.355 268 V C 0.059 176.166 176.094 0.022 0.000 1.746 268 V CA 0.626 62.937 62.300 0.019 0.000 0.880 268 V CB -1.418 nan 31.823 nan 0.000 0.999 268 V HN 2.788 nan 8.190 nan 0.000 0.147 277 V N 1.025 120.953 119.914 0.024 0.000 2.569 277 V HA 0.415 4.273 4.120 -0.436 0.000 0.301 277 V C -0.311 175.861 176.094 0.130 0.000 1.044 277 V CA -1.427 60.911 62.300 0.065 0.000 0.874 277 V CB 1.905 33.712 31.823 -0.026 0.000 1.002 277 V HN 0.447 nan 8.190 nan 0.000 0.424 278 N N 3.013 121.833 118.700 0.201 0.000 2.429 278 N HA 0.102 4.581 4.740 -0.436 0.000 0.271 278 N C 1.026 176.740 175.510 0.340 0.000 1.272 278 N CA 0.720 53.904 53.050 0.223 0.000 0.921 278 N CB 1.880 40.475 38.487 0.180 0.000 1.128 278 N HN 0.855 nan 8.380 nan 0.000 0.481 279 A N 3.949 126.917 122.820 0.246 0.000 1.897 279 A HA -0.003 4.055 4.320 -0.436 0.000 0.215 279 A C 1.969 179.752 177.584 0.331 0.000 1.181 279 A CA 1.609 53.797 52.037 0.251 0.000 0.620 279 A CB -0.858 18.218 19.000 0.127 0.000 0.821 279 A HN 0.692 nan 8.150 nan 0.000 0.443 280 G N 0.032 109.029 108.800 0.328 0.000 2.421 280 G HA2 -0.161 3.537 3.960 -0.436 0.000 0.216 280 G HA3 -0.161 3.537 3.960 -0.436 0.000 0.216 280 G C 1.544 176.733 174.900 0.482 0.000 1.171 280 G CA 1.049 46.438 45.100 0.482 0.000 0.775 280 G HN 0.424 nan 8.290 nan 0.000 0.543 281 L N -1.134 120.308 121.223 0.366 0.000 2.046 281 L HA -0.076 4.002 4.340 -0.436 0.000 0.208 281 L C 2.691 179.723 176.870 0.269 0.000 1.077 281 L CA 0.975 55.987 54.840 0.287 0.000 0.747 281 L CB -0.541 41.670 42.059 0.253 0.000 0.896 281 L HN 0.161 nan 8.230 nan 0.000 0.432 282 Y N -0.514 120.032 120.300 0.411 0.000 2.200 282 Y HA -0.253 4.035 4.550 -0.436 0.000 0.290 282 Y C 2.363 178.474 175.900 0.352 0.000 1.137 282 Y CA 1.191 59.557 58.100 0.444 0.000 1.163 282 Y CB -0.274 38.459 38.460 0.455 0.000 0.988 282 Y HN 0.047 nan 8.280 nan 0.000 0.518 283 L N -0.111 121.409 121.223 0.496 0.000 2.083 283 L HA -0.187 3.891 4.340 -0.436 0.000 0.209 283 L C 1.894 178.935 176.870 0.285 0.000 1.083 283 L CA 1.640 56.733 54.840 0.423 0.000 0.752 283 L CB -0.889 41.432 42.059 0.438 0.000 0.899 283 L HN 0.229 nan 8.230 nan 0.000 0.433 284 L N -0.695 120.646 121.223 0.197 0.000 2.141 284 L HA -0.188 3.890 4.340 -0.436 0.000 0.209 284 L C 2.503 179.262 176.870 -0.185 0.000 1.094 284 L CA 1.214 56.017 54.840 -0.063 0.000 0.763 284 L CB -0.553 41.392 42.059 -0.191 0.000 0.908 284 L HN 0.244 nan 8.230 nan 0.000 0.437 285 K N 0.642 120.901 120.400 -0.235 0.000 2.097 285 K HA -0.226 3.833 4.320 -0.436 0.000 0.205 285 K C 1.984 178.362 176.600 -0.370 0.000 1.050 285 K CA 1.548 57.581 56.287 -0.424 0.000 0.938 285 K CB -0.510 31.531 32.500 -0.764 0.000 0.718 285 K HN 0.206 nan 8.250 nan 0.000 0.442 286 F N 0.623 120.189 119.950 -0.640 0.000 2.146 286 F HA -0.047 4.218 4.527 -0.436 0.000 0.298 286 F C 1.425 176.982 175.800 -0.405 0.000 1.096 286 F CA 1.251 58.733 58.000 -0.864 0.000 1.275 286 F CB -0.030 38.311 39.000 -1.099 0.000 1.008 286 F HN -0.031 nan 8.300 nan 0.000 0.480 287 L N 0.259 121.200 121.223 -0.471 0.000 2.353 287 L HA -0.148 3.930 4.340 -0.436 0.000 0.220 287 L C 2.631 179.225 176.870 -0.461 0.000 1.133 287 L CA 0.786 55.322 54.840 -0.506 0.000 0.798 287 L CB -0.919 41.013 42.059 -0.211 0.000 0.922 287 L HN 0.289 nan 8.230 nan 0.000 0.445 288 A N -0.231 122.355 122.820 -0.389 0.000 2.119 288 A HA -0.137 3.922 4.320 -0.436 0.000 0.217 288 A C 2.442 179.856 177.584 -0.284 0.000 1.153 288 A CA 1.358 53.221 52.037 -0.290 0.000 0.692 288 A CB -0.435 18.415 19.000 -0.249 0.000 0.799 288 A HN 0.494 nan 8.150 nan 0.000 0.458 289 S N -0.693 114.782 115.700 -0.375 0.000 2.515 289 S HA 0.181 4.389 4.470 -0.436 0.000 0.231 289 S C 0.582 175.004 174.600 -0.296 0.000 0.987 289 S CA 0.066 58.087 58.200 -0.298 0.000 0.936 289 S CB -0.575 62.449 63.200 -0.293 0.000 0.766 289 S HN 0.386 nan 8.310 nan 0.000 0.528 290 L N 1.323 122.318 121.223 -0.379 0.000 2.352 290 L HA 0.432 4.510 4.340 -0.436 0.000 0.269 290 L C -0.265 176.515 176.870 -0.150 0.000 1.034 290 L CA -0.924 53.711 54.840 -0.342 0.000 0.806 290 L CB 0.673 42.363 42.059 -0.615 0.000 1.244 290 L HN 0.012 nan 8.230 nan 0.000 0.447 291 N N 1.818 120.515 118.700 -0.005 0.000 2.415 291 N HA 0.376 4.854 4.740 -0.436 0.000 0.250 291 N C -0.893 174.691 175.510 0.124 0.000 1.127 291 N CA -0.148 52.941 53.050 0.065 0.000 0.945 291 N CB 0.413 38.958 38.487 0.096 0.000 1.196 291 N HN 0.322 nan 8.380 nan 0.000 0.499 292 L N 0.994 122.245 121.223 0.047 0.000 2.365 292 L HA 0.388 4.466 4.340 -0.436 0.000 0.267 292 L C 0.590 177.490 176.870 0.050 0.000 1.033 292 L CA -1.276 53.597 54.840 0.056 0.000 0.802 292 L CB 0.753 42.806 42.059 -0.009 0.000 1.267 292 L HN 0.522 nan 8.230 nan 0.000 0.457 293 D N -0.258 120.174 120.400 0.053 0.000 2.378 293 D HA -0.052 4.326 4.640 -0.436 0.000 0.238 293 D C 0.290 176.622 176.300 0.053 0.000 1.180 293 D CA -0.138 53.893 54.000 0.052 0.000 0.895 293 D CB 0.590 41.428 40.800 0.063 0.000 1.192 293 D HN 0.570 nan 8.370 nan 0.000 0.438 294 N N 1.285 120.019 118.700 0.056 0.000 2.049 294 N HA -0.274 4.204 4.740 -0.436 0.000 0.198 294 N C 1.374 176.938 175.510 0.089 0.000 1.030 294 N CA 1.899 54.988 53.050 0.065 0.000 0.870 294 N CB -0.304 38.219 38.487 0.060 0.000 1.045 294 N HN 0.520 nan 8.380 nan 0.000 0.434 295 N N 0.057 118.821 118.700 0.107 0.000 2.171 295 N HA 0.010 4.488 4.740 -0.436 0.000 0.184 295 N C 1.799 177.397 175.510 0.146 0.000 1.021 295 N CA 0.840 53.986 53.050 0.159 0.000 0.854 295 N CB -0.050 38.553 38.487 0.194 0.000 0.994 295 N HN 0.234 nan 8.380 nan 0.000 0.426 296 A N 0.709 123.542 122.820 0.020 0.000 1.972 296 A HA -0.213 3.845 4.320 -0.436 0.000 0.219 296 A C 2.079 179.651 177.584 -0.019 0.000 1.169 296 A CA 1.271 53.176 52.037 -0.219 0.000 0.635 296 A CB -0.507 18.343 19.000 -0.250 0.000 0.810 296 A HN 0.310 nan 8.150 nan 0.000 0.446 297 Q N -0.826 118.989 119.800 0.026 0.000 2.046 297 Q HA -0.083 3.995 4.340 -0.436 0.000 0.200 297 Q C 2.337 178.383 176.000 0.077 0.000 0.975 297 Q CA 1.416 57.234 55.803 0.025 0.000 0.836 297 Q CB -0.314 28.439 28.738 0.024 0.000 0.896 297 Q HN 0.653 nan 8.270 nan 0.000 0.428 298 A N 0.141 123.054 122.820 0.155 0.000 1.902 298 A HA -0.204 3.854 4.320 -0.436 0.000 0.217 298 A C 1.851 179.663 177.584 0.380 0.000 1.181 298 A CA 1.310 53.499 52.037 0.254 0.000 0.623 298 A CB -0.955 18.218 19.000 0.289 0.000 0.818 298 A HN 0.595 nan 8.150 nan 0.000 0.443 299 F N 0.704 120.792 119.950 0.229 0.000 2.075 299 F HA -0.179 4.086 4.527 -0.436 0.000 0.297 299 F C 2.195 178.127 175.800 0.220 0.000 1.113 299 F CA 2.167 60.350 58.000 0.305 0.000 1.218 299 F CB -0.282 38.762 39.000 0.074 0.000 0.984 299 F HN 0.029 nan 8.300 nan 0.000 0.472 300 V N 0.768 120.631 119.914 -0.085 0.000 2.332 300 V HA -0.329 3.529 4.120 -0.436 0.000 0.248 300 V C 2.729 178.719 176.094 -0.173 0.000 1.055 300 V CA 1.835 63.995 62.300 -0.233 0.000 1.038 300 V CB -1.520 30.203 31.823 -0.167 0.000 0.651 300 V HN 0.542 nan 8.190 nan 0.000 0.450 301 A N -0.815 121.958 122.820 -0.078 0.000 1.930 301 A HA -0.202 3.856 4.320 -0.436 0.000 0.217 301 A C 2.100 179.576 177.584 -0.180 0.000 1.175 301 A CA 1.732 53.697 52.037 -0.119 0.000 0.627 301 A CB -0.683 18.276 19.000 -0.067 0.000 0.815 301 A HN 0.517 nan 8.150 nan 0.000 0.443 302 F N 0.811 120.624 119.950 -0.227 0.000 2.095 302 F HA -0.197 4.068 4.527 -0.436 0.000 0.298 302 F C 2.760 178.318 175.800 -0.403 0.000 1.104 302 F CA 1.964 59.757 58.000 -0.345 0.000 1.232 302 F CB -0.243 38.495 39.000 -0.437 0.000 0.987 302 F HN 0.253 nan 8.300 nan 0.000 0.475 303 S N 0.078 115.669 115.700 -0.182 0.000 2.399 303 S HA -0.209 3.999 4.470 -0.436 0.000 0.231 303 S C 1.912 176.348 174.600 -0.272 0.000 1.022 303 S CA 1.671 59.672 58.200 -0.332 0.000 0.983 303 S CB -0.619 62.440 63.200 -0.234 0.000 0.803 303 S HN 0.539 nan 8.310 nan 0.000 0.480 304 N N 0.644 119.179 118.700 -0.275 0.000 2.270 304 N HA -0.043 4.435 4.740 -0.436 0.000 0.181 304 N C 2.032 177.364 175.510 -0.298 0.000 1.016 304 N CA 0.668 53.574 53.050 -0.241 0.000 0.870 304 N CB -0.218 38.119 38.487 -0.251 0.000 0.979 304 N HN 0.470 nan 8.380 nan 0.000 0.431 305 R N -0.172 120.025 120.500 -0.505 0.000 2.115 305 R HA -0.084 3.994 4.340 -0.436 0.000 0.226 305 R C 0.855 176.667 176.300 -0.813 0.000 1.100 305 R CA 1.255 56.914 56.100 -0.735 0.000 0.980 305 R CB 0.120 29.766 30.300 -1.090 0.000 0.875 305 R HN 0.209 nan 8.270 nan 0.000 0.445 306 Y N -1.722 118.293 120.300 -0.476 0.000 2.526 306 Y HA 0.154 4.443 4.550 -0.436 0.000 0.265 306 Y C 1.250 177.003 175.900 -0.244 0.000 1.092 306 Y CA -0.041 57.834 58.100 -0.375 0.000 1.277 306 Y CB 0.601 38.723 38.460 -0.563 0.000 1.228 306 Y HN -0.030 nan 8.280 nan 0.000 0.507 307 L N -1.948 119.200 121.223 -0.126 0.000 2.526 307 L HA 0.190 4.268 4.340 -0.436 0.000 0.210 307 L C -0.018 176.808 176.870 -0.074 0.000 1.048 307 L CA 0.121 54.894 54.840 -0.111 0.000 0.852 307 L CB -0.791 41.139 42.059 -0.214 0.000 1.128 307 L HN -0.014 nan 8.230 nan 0.000 0.482 308 F N 2.601 122.430 119.950 -0.202 0.000 2.571 308 F HA 0.073 4.338 4.527 -0.436 0.000 0.384 308 F C 1.275 176.970 175.800 -0.174 0.000 1.058 308 F CA 0.185 58.062 58.000 -0.205 0.000 1.200 308 F CB -0.416 38.451 39.000 -0.221 0.000 1.077 308 F HN 0.314 nan 8.300 nan 0.000 0.558 309 N N 3.620 121.828 118.700 -0.820 0.000 2.738 309 N HA -0.235 4.243 4.740 -0.436 0.000 0.249 309 N C -0.702 174.636 175.510 -0.287 0.000 1.047 309 N CA 0.805 53.494 53.050 -0.601 0.000 0.707 309 N CB -0.842 37.241 38.487 -0.674 0.000 0.937 309 N HN 0.430 nan 8.380 nan 0.000 0.545 310 S N 0.039 115.605 115.700 -0.223 0.000 2.062 310 S HA 0.142 4.350 4.470 -0.436 0.000 0.163 310 S C 0.360 174.859 174.600 -0.168 0.000 1.612 310 S CA -0.696 57.425 58.200 -0.131 0.000 1.251 310 S CB 0.838 63.993 63.200 -0.075 0.000 1.174 310 S HN 0.187 nan 8.310 nan 0.000 0.428 311 D N 0.872 121.100 120.400 -0.287 0.000 2.218 311 D HA -0.022 4.357 4.640 -0.436 0.000 0.204 311 D C 0.403 176.423 176.300 -0.467 0.000 0.976 311 D CA 1.204 54.921 54.000 -0.473 0.000 0.853 311 D CB 0.049 40.381 40.800 -0.780 0.000 0.939 311 D HN 0.477 nan 8.370 nan 0.000 0.481 312 F N -0.914 119.017 119.950 -0.032 0.000 2.772 312 F HA 0.373 4.638 4.527 -0.436 0.000 0.302 312 F C 1.777 177.570 175.800 -0.011 0.000 1.136 312 F CA -0.239 57.752 58.000 -0.014 0.000 1.322 312 F CB 0.630 39.621 39.000 -0.015 0.000 0.967 312 F HN -0.027 nan 8.300 nan 0.000 0.513 313 G N -0.450 108.406 108.800 0.093 0.000 2.245 313 G HA2 -0.350 3.348 3.960 -0.436 0.000 0.264 313 G HA3 -0.350 3.348 3.960 -0.436 0.000 0.264 313 G C 1.519 176.438 174.900 0.032 0.000 0.985 313 G CA 0.669 45.795 45.100 0.043 0.000 0.625 313 G HN 0.291 nan 8.290 nan 0.000 0.536 314 E N 0.655 120.890 120.200 0.059 0.000 2.068 314 E HA -0.206 3.882 4.350 -0.436 0.000 0.207 314 E C 2.357 178.979 176.600 0.036 0.000 1.032 314 E CA 1.813 58.240 56.400 0.046 0.000 0.839 314 E CB -0.273 29.455 29.700 0.047 0.000 0.758 314 E HN 0.679 nan 8.360 nan 0.000 0.457 315 K N -0.383 120.034 120.400 0.028 0.000 2.360 315 K HA -0.035 4.023 4.320 -0.436 0.000 0.201 315 K C 1.864 178.564 176.600 0.167 0.000 1.046 315 K CA 0.741 57.061 56.287 0.055 0.000 0.945 315 K CB -0.044 32.460 32.500 0.005 0.000 0.750 315 K HN 0.103 nan 8.250 nan 0.000 0.464 316 M N -0.449 119.201 119.600 0.084 0.000 2.431 316 M HA 0.111 4.330 4.480 -0.436 0.000 0.237 316 M C 0.395 176.709 176.300 0.023 0.000 1.130 316 M CA 0.071 55.383 55.300 0.019 0.000 1.002 316 M CB 1.014 33.374 32.600 -0.401 0.000 1.524 316 M HN 0.250 nan 8.290 nan 0.000 0.482 317 G N 1.721 110.554 108.800 0.054 0.000 2.338 317 G HA2 -0.268 3.430 3.960 -0.436 0.000 0.296 317 G HA3 -0.268 3.430 3.960 -0.436 0.000 0.296 317 G C 0.134 175.042 174.900 0.013 0.000 1.040 317 G CA 0.255 45.383 45.100 0.047 0.000 1.004 317 G HN 0.555 nan 8.290 nan 0.000 0.509 318 M N -0.581 119.018 119.600 -0.002 0.000 2.875 318 M HA 0.498 4.716 4.480 -0.436 0.000 0.403 318 M C 0.502 176.823 176.300 0.034 0.000 1.304 318 M CA 0.724 56.024 55.300 -0.001 0.000 0.854 318 M CB 0.688 33.268 32.600 -0.034 0.000 1.415 318 M HN 0.709 nan 8.290 nan 0.000 0.505 328 V N 1.115 121.108 119.914 0.132 0.000 2.811 328 V HA 0.729 4.587 4.120 -0.436 0.000 0.302 328 V C 0.940 177.177 176.094 0.237 0.000 1.063 328 V CA 0.299 62.712 62.300 0.188 0.000 1.088 328 V CB 1.678 33.598 31.823 0.162 0.000 0.982 328 V HN 0.836 nan 8.190 nan 0.000 0.485 329 T N 2.727 117.404 114.554 0.205 0.000 2.971 329 T HA 0.572 4.661 4.350 -0.436 0.000 0.304 329 T C -0.612 174.142 174.700 0.091 0.000 1.038 329 T CA -0.409 61.792 62.100 0.169 0.000 1.007 329 T CB 1.177 70.140 68.868 0.158 0.000 1.055 329 T HN 0.947 nan 8.240 nan 0.000 0.451 330 T N 2.021 116.589 114.554 0.023 0.000 2.812 330 T HA 0.644 4.732 4.350 -0.436 0.000 0.282 330 T C -0.583 174.088 174.700 -0.049 0.000 0.990 330 T CA -0.972 61.126 62.100 -0.004 0.000 0.960 330 T CB 1.301 70.164 68.868 -0.007 0.000 0.948 330 T HN 0.449 nan 8.240 nan 0.000 0.438 331 N N 2.160 120.837 118.700 -0.038 0.000 2.372 331 N HA 0.494 4.972 4.740 -0.436 0.000 0.285 331 N C -1.266 174.219 175.510 -0.041 0.000 1.008 331 N CA -0.963 52.065 53.050 -0.038 0.000 0.880 331 N CB 0.718 39.196 38.487 -0.014 0.000 1.239 331 N HN 0.542 nan 8.380 nan 0.000 0.484 332 I N 3.359 123.916 120.570 -0.021 0.000 2.269 332 I HA 0.298 4.206 4.170 -0.436 0.000 0.293 332 I C 1.440 177.567 176.117 0.016 0.000 1.106 332 I CA -0.160 61.145 61.300 0.008 0.000 1.248 332 I CB 0.818 38.857 38.000 0.066 0.000 1.444 332 I HN 0.839 nan 8.210 nan 0.000 0.497 333 G N 4.753 113.512 108.800 -0.070 0.000 2.833 333 G HA2 0.268 3.966 3.960 -0.436 0.000 0.210 333 G HA3 0.268 3.966 3.960 -0.436 0.000 0.210 333 G C 0.307 175.142 174.900 -0.108 0.000 1.139 333 G CA 0.207 45.263 45.100 -0.074 0.000 0.771 333 G HN 0.333 nan 8.290 nan 0.000 0.535 334 V N 1.281 121.086 119.914 -0.180 0.000 2.638 334 V HA 0.570 4.429 4.120 -0.436 0.000 0.306 334 V C -0.970 175.158 176.094 0.057 0.000 1.052 334 V CA -0.652 61.581 62.300 -0.112 0.000 0.885 334 V CB 1.965 33.610 31.823 -0.297 0.000 0.999 334 V HN 0.145 nan 8.190 nan 0.000 0.424 335 I N 4.300 124.967 120.570 0.161 0.000 2.529 335 I HA 0.523 4.431 4.170 -0.436 0.000 0.284 335 I C -0.184 176.116 176.117 0.305 0.000 1.088 335 I CA -0.276 61.179 61.300 0.259 0.000 1.062 335 I CB 2.360 40.630 38.000 0.451 0.000 1.218 335 I HN 0.734 nan 8.210 nan 0.000 0.442 336 T N 1.805 116.463 114.554 0.174 0.000 2.916 336 T HA 0.749 4.837 4.350 -0.436 0.000 0.292 336 T C -1.160 173.545 174.700 0.008 0.000 1.055 336 T CA -0.983 61.206 62.100 0.148 0.000 1.009 336 T CB 2.606 71.498 68.868 0.041 0.000 1.118 336 T HN 0.485 nan 8.240 nan 0.000 0.497 337 Y N 1.099 121.311 120.300 -0.146 0.000 2.424 337 Y HA 0.469 4.757 4.550 -0.436 0.000 0.323 337 Y C -1.990 173.803 175.900 -0.178 0.000 1.174 337 Y CA -0.714 57.151 58.100 -0.391 0.000 1.060 337 Y CB 1.512 39.522 38.460 -0.750 0.000 1.314 337 Y HN 1.162 nan 8.280 nan 0.000 0.439 338 D N 1.609 121.530 120.400 -0.800 0.000 2.592 338 D HA 0.333 4.712 4.640 -0.436 0.000 0.263 338 D C -0.412 175.417 176.300 -0.784 0.000 1.132 338 D CA -0.744 52.945 54.000 -0.518 0.000 0.996 338 D CB 1.199 41.855 40.800 -0.241 0.000 1.442 338 D HN 0.524 nan 8.370 nan 0.000 0.486 339 N N -0.436 118.071 118.700 -0.320 0.000 2.084 339 N HA -0.198 4.280 4.740 -0.436 0.000 0.190 339 N C 1.243 176.609 175.510 -0.241 0.000 1.030 339 N CA 1.153 54.080 53.050 -0.205 0.000 0.849 339 N CB 0.002 38.454 38.487 -0.058 0.000 1.012 339 N HN 0.589 nan 8.380 nan 0.000 0.423 340 E N 0.991 121.069 120.200 -0.204 0.000 2.021 340 E HA -0.142 3.946 4.350 -0.436 0.000 0.200 340 E C 1.328 177.806 176.600 -0.204 0.000 1.015 340 E CA 1.468 57.769 56.400 -0.164 0.000 0.824 340 E CB 0.059 29.683 29.700 -0.126 0.000 0.762 340 E HN 0.307 nan 8.360 nan 0.000 0.454 341 N N -1.486 117.055 118.700 -0.264 0.000 2.405 341 N HA 0.080 4.558 4.740 -0.436 0.000 0.175 341 N C -0.174 175.132 175.510 -0.340 0.000 1.051 341 N CA 0.510 53.410 53.050 -0.250 0.000 0.899 341 N CB 0.521 38.887 38.487 -0.202 0.000 1.000 341 N HN 0.244 nan 8.380 nan 0.000 0.451 342 A N 0.753 123.216 122.820 -0.594 0.000 2.996 342 A HA -0.043 4.016 4.320 -0.436 0.000 0.257 342 A C 0.700 177.955 177.584 -0.548 0.000 1.394 342 A CA 0.698 52.308 52.037 -0.711 0.000 0.820 342 A CB -2.141 16.672 19.000 -0.311 0.000 1.054 342 A HN 0.640 nan 8.150 nan 0.000 0.619 343 G N -2.515 105.938 108.800 -0.580 0.000 2.954 343 G HA2 0.402 4.100 3.960 -0.436 0.000 0.672 343 G HA3 0.402 4.100 3.960 -0.436 0.000 0.672 343 G C -0.466 174.321 174.900 -0.187 0.000 1.598 343 G CA 0.334 45.167 45.100 -0.444 0.000 1.063 343 G HN 2.702 nan 8.290 nan 0.000 0.584 344 L N -1.469 119.687 121.223 -0.111 0.000 2.710 344 L HA 0.924 5.002 4.340 -0.436 0.000 0.260 344 L C -1.132 175.678 176.870 -0.101 0.000 0.993 344 L CA -1.881 52.970 54.840 0.018 0.000 0.877 344 L CB 1.179 43.283 42.059 0.075 0.000 1.461 344 L HN 0.711 nan 8.230 nan 0.000 0.413 345 F N 0.471 120.584 119.950 0.272 0.000 2.482 345 F HA 0.780 5.045 4.527 -0.436 0.000 0.331 345 F C 0.980 176.837 175.800 0.094 0.000 1.115 345 F CA -0.523 57.581 58.000 0.174 0.000 0.955 345 F CB 2.387 41.485 39.000 0.162 0.000 1.136 345 F HN 0.799 nan 8.300 nan 0.000 0.452 346 G N 4.124 112.971 108.800 0.078 0.000 2.356 346 G HA2 0.578 4.277 3.960 -0.436 0.000 0.312 346 G HA3 0.578 4.277 3.960 -0.436 0.000 0.312 346 G C -0.944 173.811 174.900 -0.243 0.000 1.096 346 G CA -0.309 44.696 45.100 -0.159 0.000 0.950 346 G HN 0.318 nan 8.290 nan 0.000 0.428 347 I N 1.737 122.203 120.570 -0.174 0.000 2.392 347 I HA 0.321 4.230 4.170 -0.436 0.000 0.295 347 I C 0.015 175.961 176.117 -0.286 0.000 0.985 347 I CA -2.089 58.992 61.300 -0.367 0.000 1.221 347 I CB 1.663 39.190 38.000 -0.789 0.000 1.366 347 I HN 0.408 nan 8.210 nan 0.000 0.467 348 N N 5.223 123.855 118.700 -0.113 0.000 2.400 348 N HA 0.681 5.160 4.740 -0.436 0.000 0.288 348 N C -1.452 174.043 175.510 -0.026 0.000 1.024 348 N CA -0.453 52.587 53.050 -0.017 0.000 0.894 348 N CB 1.277 39.804 38.487 0.066 0.000 1.173 348 N HN 0.623 nan 8.380 nan 0.000 0.487 349 L N 2.993 124.237 121.223 0.035 0.000 2.406 349 L HA 0.615 4.693 4.340 -0.436 0.000 0.272 349 L C -1.153 175.815 176.870 0.164 0.000 0.980 349 L CA -0.781 54.126 54.840 0.113 0.000 0.831 349 L CB 0.803 42.985 42.059 0.205 0.000 1.253 349 L HN 0.473 nan 8.230 nan 0.000 0.406 350 R N 4.294 124.892 120.500 0.163 0.000 2.532 350 R HA 0.574 4.652 4.340 -0.436 0.000 0.295 350 R C -1.544 174.916 176.300 0.266 0.000 0.968 350 R CA -0.543 55.647 56.100 0.149 0.000 0.916 350 R CB 1.643 31.984 30.300 0.068 0.000 1.124 350 R HN 0.654 nan 8.270 nan 0.000 0.463 351 Y N -1.128 119.190 120.300 0.030 0.000 2.519 351 Y HA 0.585 4.873 4.550 -0.436 0.000 0.336 351 Y C -3.001 172.935 175.900 0.060 0.000 1.089 351 Y CA -3.212 54.918 58.100 0.050 0.000 1.025 351 Y CB 1.332 39.824 38.460 0.053 0.000 1.318 351 Y HN 0.389 nan 8.280 nan 0.000 0.452 352 P HA 0.105 nan 4.420 nan 0.000 0.276 352 P C -0.543 176.849 177.300 0.152 0.000 1.252 352 P CA -0.333 62.831 63.100 0.107 0.000 0.802 352 P CB 1.241 33.016 31.700 0.125 0.000 1.035 353 E N 0.567 120.842 120.200 0.125 0.000 2.480 353 E HA 0.259 4.347 4.350 -0.436 0.000 0.258 353 E C 1.187 177.864 176.600 0.127 0.000 0.984 353 E CA 1.671 58.129 56.400 0.098 0.000 0.930 353 E CB -1.007 28.681 29.700 -0.020 0.000 0.936 353 E HN 0.768 nan 8.360 nan 0.000 0.466 354 G N 1.461 110.343 108.800 0.136 0.000 2.168 354 G HA2 -0.147 3.551 3.960 -0.436 0.000 0.197 354 G HA3 -0.147 3.551 3.960 -0.436 0.000 0.197 354 G C 0.019 174.996 174.900 0.128 0.000 0.997 354 G CA -0.332 44.837 45.100 0.116 0.000 0.658 354 G HN 0.774 nan 8.290 nan 0.000 0.513 355 F N 0.632 120.693 119.950 0.184 0.000 2.404 355 F HA 0.863 5.128 4.527 -0.436 0.000 0.339 355 F C 0.498 176.362 175.800 0.108 0.000 1.105 355 F CA -0.400 57.688 58.000 0.147 0.000 1.087 355 F CB 0.974 40.087 39.000 0.188 0.000 1.143 355 F HN 0.227 nan 8.300 nan 0.000 0.491 356 E N 2.905 123.136 120.200 0.053 0.000 1.986 356 E HA 0.331 4.419 4.350 -0.436 0.000 0.264 356 E C 0.346 176.941 176.600 -0.007 0.000 1.023 356 E CA -0.162 56.257 56.400 0.032 0.000 0.834 356 E CB 0.212 29.920 29.700 0.013 0.000 1.111 356 E HN 0.648 nan 8.360 nan 0.000 0.417 357 F N 4.269 124.106 119.950 -0.187 0.000 2.293 357 F HA -0.013 4.252 4.527 -0.437 0.000 0.297 357 F C 1.933 177.641 175.800 -0.153 0.000 1.089 357 F CA 1.768 59.607 58.000 -0.269 0.000 1.377 357 F CB -0.147 38.569 39.000 -0.474 0.000 1.051 357 F HN 0.535 nan 8.300 nan 0.000 0.511 358 E N 1.231 121.308 120.200 -0.205 0.000 2.005 358 E HA -0.250 3.839 4.350 -0.436 0.000 0.198 358 E C 2.242 178.679 176.600 -0.272 0.000 1.010 358 E CA 2.486 58.734 56.400 -0.254 0.000 0.825 358 E CB -1.532 28.122 29.700 -0.077 0.000 0.769 358 E HN 0.482 nan 8.360 nan 0.000 0.456 359 K N 0.214 120.519 120.400 -0.159 0.000 2.360 359 K HA 0.430 4.488 4.320 -0.436 0.000 0.201 359 K C 2.503 179.018 176.600 -0.142 0.000 1.046 359 K CA 1.643 57.858 56.287 -0.120 0.000 0.945 359 K CB -0.811 31.650 32.500 -0.065 0.000 0.750 359 K HN 0.778 nan 8.250 nan 0.000 0.464 360 A N 0.050 122.746 122.820 -0.207 0.000 1.874 360 A HA 0.108 4.166 4.320 -0.436 0.000 0.214 360 A C 2.355 179.790 177.584 -0.248 0.000 1.189 360 A CA 1.829 53.750 52.037 -0.194 0.000 0.615 360 A CB -0.224 18.664 19.000 -0.187 0.000 0.830 360 A HN 0.484 nan 8.150 nan 0.000 0.443 361 M N 0.296 119.603 119.600 -0.489 0.000 2.296 361 M HA -0.066 4.152 4.480 -0.436 0.000 0.265 361 M C 0.920 177.086 176.300 -0.224 0.000 1.064 361 M CA 1.401 56.423 55.300 -0.462 0.000 1.109 361 M CB -0.581 31.514 32.600 -0.842 0.000 1.396 361 M HN 0.372 nan 8.290 nan 0.000 0.430 362 D N 0.232 120.508 120.400 -0.208 0.000 2.084 362 D HA -0.133 4.245 4.640 -0.436 0.000 0.194 362 D C 2.268 178.529 176.300 -0.065 0.000 0.990 362 D CA 2.226 56.154 54.000 -0.120 0.000 0.826 362 D CB -0.521 40.215 40.800 -0.107 0.000 0.971 362 D HN 0.456 nan 8.370 nan 0.000 0.453 363 R N 0.184 120.658 120.500 -0.043 0.000 2.148 363 R HA -0.087 3.992 4.340 -0.436 0.000 0.227 363 R C 2.075 178.398 176.300 0.038 0.000 1.103 363 R CA 1.162 57.261 56.100 -0.002 0.000 0.983 363 R CB -1.639 28.667 30.300 0.010 0.000 0.874 363 R HN 0.242 nan 8.270 nan 0.000 0.451 364 F N 0.821 120.692 119.950 -0.132 0.000 2.094 364 F HA 0.237 4.502 4.527 -0.436 0.000 0.291 364 F C 2.826 178.558 175.800 -0.113 0.000 1.109 364 F CA 0.817 58.731 58.000 -0.142 0.000 1.221 364 F CB -0.607 38.279 39.000 -0.191 0.000 1.014 364 F HN 0.301 nan 8.300 nan 0.000 0.473 365 A N 0.487 123.273 122.820 -0.056 0.000 1.927 365 A HA -0.323 3.735 4.320 -0.436 0.000 0.220 365 A C 2.043 179.561 177.584 -0.110 0.000 1.185 365 A CA 2.597 54.573 52.037 -0.102 0.000 0.639 365 A CB -2.091 16.874 19.000 -0.058 0.000 0.820 365 A HN 0.578 nan 8.150 nan 0.000 0.451 366 N N -0.115 118.533 118.700 -0.086 0.000 2.120 366 N HA -0.201 4.277 4.740 -0.436 0.000 0.188 366 N C 1.877 177.338 175.510 -0.081 0.000 1.024 366 N CA 1.859 54.869 53.050 -0.068 0.000 0.852 366 N CB -0.596 37.862 38.487 -0.049 0.000 1.003 366 N HN 0.850 nan 8.380 nan 0.000 0.424 367 E N -1.076 119.057 120.200 -0.110 0.000 2.347 367 E HA -0.008 4.080 4.350 -0.436 0.000 0.196 367 E C 1.287 177.841 176.600 -0.077 0.000 1.008 367 E CA 0.550 56.897 56.400 -0.088 0.000 0.852 367 E CB -0.059 29.598 29.700 -0.071 0.000 0.783 367 E HN 0.550 nan 8.360 nan 0.000 0.505 368 I N 1.048 121.525 120.570 -0.154 0.000 2.852 368 I HA -0.075 3.833 4.170 -0.436 0.000 0.264 368 I C 2.646 178.851 176.117 0.147 0.000 1.179 368 I CA 1.335 62.644 61.300 0.014 0.000 1.480 368 I CB -0.431 37.455 38.000 -0.190 0.000 1.111 368 I HN 0.225 nan 8.210 nan 0.000 0.441 369 Q N -0.083 119.729 119.800 0.021 0.000 2.368 369 Q HA -0.291 3.787 4.340 -0.436 0.000 0.210 369 Q C 2.097 178.079 176.000 -0.029 0.000 0.982 369 Q CA 1.940 57.759 55.803 0.026 0.000 0.884 369 Q CB -1.249 27.481 28.738 -0.012 0.000 0.933 369 Q HN 0.698 nan 8.270 nan 0.000 0.460 370 Q N -1.237 118.460 119.800 -0.172 0.000 2.181 370 Q HA -0.149 3.929 4.340 -0.436 0.000 0.205 370 Q C 0.174 175.919 176.000 -0.425 0.000 0.980 370 Q CA 1.682 57.229 55.803 -0.426 0.000 0.862 370 Q CB -0.040 28.205 28.738 -0.821 0.000 0.905 370 Q HN 0.924 nan 8.270 nan 0.000 0.429 371 Y N -1.161 119.275 120.300 0.227 0.000 2.774 371 Y HA 0.387 4.676 4.550 -0.436 0.000 0.305 371 Y C 0.789 176.890 175.900 0.336 0.000 1.067 371 Y CA -0.278 58.017 58.100 0.325 0.000 1.304 371 Y CB 0.452 39.215 38.460 0.505 0.000 1.209 371 Y HN 0.082 nan 8.280 nan 0.000 0.543 372 G N 0.736 109.675 108.800 0.231 0.000 2.412 372 G HA2 -0.325 3.373 3.960 -0.436 0.000 0.297 372 G HA3 -0.325 3.373 3.960 -0.436 0.000 0.297 372 G C -0.609 174.263 174.900 -0.046 0.000 0.965 372 G CA 0.299 45.444 45.100 0.075 0.000 1.134 372 G HN 0.374 nan 8.290 nan 0.000 0.511 373 F N -0.550 119.451 119.950 0.086 0.000 2.576 373 F HA 0.631 4.896 4.527 -0.436 0.000 0.313 373 F C 0.240 176.048 175.800 0.014 0.000 1.078 373 F CA -0.732 57.272 58.000 0.006 0.000 0.921 373 F CB 2.018 40.940 39.000 -0.129 0.000 1.232 373 F HN 0.397 nan 8.300 nan 0.000 0.459 374 E N 0.701 121.022 120.200 0.201 0.000 2.356 374 E HA 0.612 4.700 4.350 -0.436 0.000 0.275 374 E C -1.862 174.841 176.600 0.172 0.000 0.904 374 E CA -1.126 55.356 56.400 0.137 0.000 0.757 374 E CB 2.195 31.939 29.700 0.074 0.000 1.232 374 E HN 0.248 nan 8.360 nan 0.000 0.442 375 V N 2.288 122.284 119.914 0.137 0.000 2.572 375 V HA 0.142 4.000 4.120 -0.436 0.000 0.291 375 V C -0.080 176.104 176.094 0.150 0.000 1.039 375 V CA -0.129 62.269 62.300 0.164 0.000 1.055 375 V CB 0.279 32.131 31.823 0.048 0.000 0.969 375 V HN 0.589 nan 8.190 nan 0.000 0.482 376 K N 5.531 126.060 120.400 0.215 0.000 2.507 376 K HA 0.517 4.575 4.320 -0.436 0.000 0.253 376 K C -0.811 175.939 176.600 0.250 0.000 0.969 376 K CA -0.600 55.797 56.287 0.183 0.000 0.908 376 K CB 2.088 34.688 32.500 0.165 0.000 1.127 376 K HN 0.545 nan 8.250 nan 0.000 0.437 377 L N 1.663 123.011 121.223 0.209 0.000 2.399 377 L HA 0.471 4.549 4.340 -0.436 0.000 0.266 377 L C 0.479 177.480 176.870 0.218 0.000 1.114 377 L CA 0.117 55.126 54.840 0.283 0.000 0.804 377 L CB 1.089 43.290 42.059 0.236 0.000 1.146 377 L HN 0.710 nan 8.230 nan 0.000 0.451 378 G N 1.707 110.643 108.800 0.228 0.000 2.641 378 G HA2 0.512 4.210 3.960 -0.436 0.000 0.239 378 G HA3 0.512 4.210 3.960 -0.436 0.000 0.239 378 G C -0.725 174.242 174.900 0.113 0.000 1.402 378 G CA -0.152 45.021 45.100 0.122 0.000 1.046 378 G HN 0.799 nan 8.290 nan 0.000 0.565 379 K N -1.055 119.383 120.400 0.063 0.000 2.295 379 K HA 0.558 4.616 4.320 -0.436 0.000 0.270 379 K C -0.467 176.170 176.600 0.062 0.000 1.011 379 K CA -0.338 55.983 56.287 0.056 0.000 0.953 379 K CB 0.956 33.472 32.500 0.026 0.000 0.956 379 K HN 0.576 nan 8.250 nan 0.000 0.477 380 V N 3.078 123.031 119.914 0.065 0.000 2.409 380 V HA 0.338 4.196 4.120 -0.436 0.000 0.291 380 V C -0.218 175.895 176.094 0.032 0.000 1.020 380 V CA -0.603 61.725 62.300 0.048 0.000 0.848 380 V CB 1.405 33.283 31.823 0.092 0.000 0.990 380 V HN 0.916 nan 8.190 nan 0.000 0.430 381 Q N 6.686 126.495 119.800 0.014 0.000 2.357 381 Q HA 0.431 4.509 4.340 -0.436 0.000 0.266 381 Q C -2.651 173.331 176.000 -0.030 0.000 1.021 381 Q CA -1.897 53.895 55.803 -0.018 0.000 0.784 381 Q CB 2.636 31.356 28.738 -0.030 0.000 1.243 381 Q HN 0.453 nan 8.270 nan 0.000 0.465 382 P HA 0.182 nan 4.420 nan 0.000 0.272 382 P C -2.595 174.699 177.300 -0.009 0.000 1.230 382 P CA -1.239 61.860 63.100 -0.002 0.000 0.788 382 P CB -0.071 31.647 31.700 0.030 0.000 0.949 383 P HA 0.105 nan 4.420 nan 0.000 0.268 383 P C -0.796 176.637 177.300 0.222 0.000 1.208 383 P CA 0.613 63.721 63.100 0.013 0.000 0.777 383 P CB -0.044 31.624 31.700 -0.053 0.000 0.875 384 H N -1.842 117.248 119.070 0.033 0.000 3.005 384 H HA 0.406 4.700 4.556 -0.437 0.000 0.311 384 H C -1.741 173.674 175.328 0.146 0.000 1.366 384 H CA -1.086 55.040 56.048 0.130 0.000 1.210 384 H CB -0.043 29.848 29.762 0.214 0.000 1.894 384 H HN 0.293 nan 8.280 nan 0.000 0.520 385 Y N 2.304 122.606 120.300 0.004 0.000 2.319 385 Y HA 0.490 4.780 4.550 -0.433 0.000 0.328 385 Y C -0.893 174.966 175.900 -0.068 0.000 1.133 385 Y CA -0.369 57.698 58.100 -0.055 0.000 1.265 385 Y CB 1.079 39.540 38.460 0.001 0.000 1.218 385 Y HN 0.580 nan 8.280 nan 0.000 0.508 386 V N 7.441 126.969 119.914 -0.643 0.000 2.325 386 V HA 0.136 3.995 4.120 -0.436 0.000 0.280 386 V C 0.160 175.800 176.094 -0.757 0.000 1.016 386 V CA -0.592 61.394 62.300 -0.523 0.000 0.818 386 V CB 0.842 32.478 31.823 -0.311 0.000 1.019 386 V HN 0.956 nan 8.190 nan 0.000 0.434 387 D N 4.995 124.973 120.400 -0.702 0.000 2.126 387 D HA -0.324 4.055 4.640 -0.436 0.000 0.190 387 D C 1.686 177.858 176.300 -0.214 0.000 1.001 387 D CA 2.121 55.872 54.000 -0.416 0.000 0.841 387 D CB -0.081 40.713 40.800 -0.010 0.000 0.949 387 D HN 0.691 nan 8.370 nan 0.000 0.446 388 K N 0.032 120.341 120.400 -0.151 0.000 2.280 388 K HA -0.081 3.977 4.320 -0.436 0.000 0.202 388 K C 1.201 177.741 176.600 -0.099 0.000 1.047 388 K CA 1.404 57.637 56.287 -0.089 0.000 0.942 388 K CB -0.368 32.095 32.500 -0.062 0.000 0.739 388 K HN 0.197 nan 8.250 nan 0.000 0.457 389 N N 0.841 119.455 118.700 -0.143 0.000 2.280 389 N HA -0.029 4.449 4.740 -0.436 0.000 0.192 389 N C -0.616 174.832 175.510 -0.103 0.000 1.109 389 N CA -0.249 52.732 53.050 -0.115 0.000 0.855 389 N CB 0.339 38.752 38.487 -0.123 0.000 0.974 389 N HN 0.251 nan 8.380 nan 0.000 0.482 390 D N 1.371 121.695 120.400 -0.126 0.000 2.417 390 D HA 0.009 4.388 4.640 -0.436 0.000 0.250 390 D C -1.695 174.628 176.300 0.038 0.000 1.166 390 D CA -1.679 52.309 54.000 -0.019 0.000 0.881 390 D CB 1.494 42.339 40.800 0.074 0.000 1.164 390 D HN 0.025 nan 8.370 nan 0.000 0.467 391 P HA -0.127 nan 4.420 nan 0.000 0.216 391 P C 1.237 178.595 177.300 0.096 0.000 1.150 391 P CA 0.743 63.881 63.100 0.062 0.000 0.837 391 P CB -0.011 31.733 31.700 0.073 0.000 0.786 392 F N 0.341 120.298 119.950 0.011 0.000 2.084 392 F HA -0.157 4.108 4.527 -0.436 0.000 0.296 392 F C 2.037 177.802 175.800 -0.057 0.000 1.111 392 F CA 1.229 59.225 58.000 -0.008 0.000 1.224 392 F CB -1.020 38.002 39.000 0.037 0.000 0.991 392 F HN -0.334 nan 8.300 nan 0.000 0.471 393 V N 0.604 120.488 119.914 -0.050 0.000 2.380 393 V HA -0.382 3.476 4.120 -0.436 0.000 0.251 393 V C 2.330 178.266 176.094 -0.263 0.000 1.063 393 V CA 2.405 64.588 62.300 -0.195 0.000 1.055 393 V CB -0.985 30.881 31.823 0.071 0.000 0.657 393 V HN 0.436 nan 8.190 nan 0.000 0.455 394 Q N -0.505 119.198 119.800 -0.162 0.000 2.079 394 Q HA -0.160 3.918 4.340 -0.436 0.000 0.200 394 Q C 2.362 178.244 176.000 -0.198 0.000 0.974 394 Q CA 1.234 56.950 55.803 -0.146 0.000 0.840 394 Q CB -0.185 28.503 28.738 -0.084 0.000 0.898 394 Q HN 0.550 nan 8.270 nan 0.000 0.430 395 K N 0.208 120.468 120.400 -0.233 0.000 2.283 395 K HA -0.087 3.971 4.320 -0.436 0.000 0.202 395 K C 1.839 178.221 176.600 -0.363 0.000 1.048 395 K CA 0.543 56.685 56.287 -0.241 0.000 0.948 395 K CB 0.083 32.474 32.500 -0.181 0.000 0.742 395 K HN 0.227 nan 8.250 nan 0.000 0.458 396 L N 0.563 121.459 121.223 -0.545 0.000 2.068 396 L HA -0.095 3.983 4.340 -0.436 0.000 0.204 396 L C 2.637 179.268 176.870 -0.398 0.000 1.076 396 L CA 1.329 55.798 54.840 -0.617 0.000 0.753 396 L CB -1.062 40.432 42.059 -0.941 0.000 0.910 396 L HN -0.012 nan 8.230 nan 0.000 0.439 397 V N -1.410 118.313 119.914 -0.318 0.000 2.407 397 V HA -0.301 3.557 4.120 -0.436 0.000 0.248 397 V C 2.397 178.399 176.094 -0.154 0.000 1.055 397 V CA 2.776 64.954 62.300 -0.203 0.000 1.049 397 V CB -0.932 30.800 31.823 -0.151 0.000 0.662 397 V HN 0.345 nan 8.190 nan 0.000 0.455 398 T N 0.026 114.489 114.554 -0.152 0.000 2.803 398 T HA -0.001 4.087 4.350 -0.436 0.000 0.269 398 T C 2.062 176.704 174.700 -0.097 0.000 1.052 398 T CA 1.851 63.888 62.100 -0.105 0.000 1.136 398 T CB -0.208 68.606 68.868 -0.091 0.000 0.864 398 T HN 0.876 nan 8.240 nan 0.000 0.467 399 A N -0.570 122.164 122.820 -0.144 0.000 2.030 399 A HA 0.304 4.363 4.320 -0.436 0.000 0.215 399 A C 2.299 179.818 177.584 -0.108 0.000 1.164 399 A CA 1.086 53.048 52.037 -0.124 0.000 0.697 399 A CB -1.069 17.816 19.000 -0.191 0.000 0.827 399 A HN 0.667 nan 8.150 nan 0.000 0.457 400 Y N -1.041 119.178 120.300 -0.135 0.000 2.114 400 Y HA -0.083 4.205 4.550 -0.436 0.000 0.284 400 Y C 3.001 178.866 175.900 -0.058 0.000 1.143 400 Y CA 3.131 61.172 58.100 -0.099 0.000 1.135 400 Y CB -1.408 36.986 38.460 -0.111 0.000 0.980 400 Y HN 0.598 nan 8.280 nan 0.000 0.499 401 R N 0.854 121.320 120.500 -0.057 0.000 2.083 401 R HA -0.196 3.882 4.340 -0.436 0.000 0.237 401 R C 2.073 178.362 176.300 -0.019 0.000 1.137 401 R CA 1.684 57.763 56.100 -0.035 0.000 0.951 401 R CB -1.877 28.400 30.300 -0.037 0.000 0.851 401 R HN 0.749 nan 8.270 nan 0.000 0.434 402 N N 0.040 118.730 118.700 -0.017 0.000 2.513 402 N HA -0.152 4.326 4.740 -0.436 0.000 0.187 402 N C 1.192 176.716 175.510 0.024 0.000 1.056 402 N CA 1.762 54.818 53.050 0.010 0.000 0.907 402 N CB 0.117 38.617 38.487 0.022 0.000 0.954 402 N HN 0.807 nan 8.380 nan 0.000 0.445 403 Q N -2.225 117.582 119.800 0.012 0.000 2.360 403 Q HA 0.104 4.182 4.340 -0.436 0.000 0.261 403 Q C -0.023 175.986 176.000 0.017 0.000 0.802 403 Q CA 0.086 55.905 55.803 0.027 0.000 0.983 403 Q CB 1.017 29.775 28.738 0.033 0.000 1.211 403 Q HN 0.055 nan 8.270 nan 0.000 0.523 404 T N 0.448 115.002 114.554 0.000 0.000 2.856 404 T HA 0.571 4.659 4.350 -0.436 0.000 0.283 404 T C -0.400 174.298 174.700 -0.003 0.000 1.008 404 T CA 0.300 62.401 62.100 0.001 0.000 0.997 404 T CB 1.121 69.986 68.868 -0.005 0.000 0.992 404 T HN 0.340 nan 8.240 nan 0.000 0.454 442 K N 0.423 120.642 120.400 -0.302 0.000 2.569 442 K HA 0.757 4.815 4.320 -0.436 0.000 0.259 442 K C 0.262 176.204 176.600 -1.096 0.000 0.932 442 K CA -0.265 55.548 56.287 -0.791 0.000 0.833 442 K CB 0.546 32.752 32.500 -0.490 0.000 1.340 442 K HN 1.572 nan 8.250 nan 0.000 0.429 443 N N 0.671 118.143 118.700 -2.046 0.000 2.727 443 N HA -0.184 4.294 4.740 -0.436 0.000 0.249 443 N C -0.156 174.990 175.510 -0.606 0.000 1.048 443 N CA 1.138 53.510 53.050 -1.131 0.000 0.714 443 N CB -0.679 37.473 38.487 -0.558 0.000 0.959 443 N HN 0.867 nan 8.380 nan 0.000 0.544 444 E N 0.390 120.256 120.200 -0.556 0.000 2.417 444 E HA 0.237 4.325 4.350 -0.436 0.000 0.261 444 E C -0.280 176.310 176.600 -0.016 0.000 1.000 444 E CA 0.325 56.651 56.400 -0.123 0.000 0.919 444 E CB 0.237 29.985 29.700 0.079 0.000 0.955 444 E HN 0.364 nan 8.360 nan 0.000 0.455 445 Y N 3.394 123.677 120.300 -0.028 0.000 2.615 445 Y HA 0.690 4.978 4.550 -0.436 0.000 0.341 445 Y C -1.306 174.591 175.900 -0.005 0.000 1.089 445 Y CA -1.149 56.948 58.100 -0.005 0.000 1.049 445 Y CB 1.451 39.899 38.460 -0.020 0.000 1.296 445 Y HN 0.702 nan 8.280 nan 0.000 0.470 446 I N 1.391 121.958 120.570 -0.004 0.000 2.582 446 I HA 0.531 4.439 4.170 -0.436 0.000 0.292 446 I C -0.111 175.994 176.117 -0.021 0.000 1.066 446 I CA -0.560 60.732 61.300 -0.014 0.000 1.053 446 I CB 2.226 40.214 38.000 -0.019 0.000 1.241 446 I HN 0.865 nan 8.210 nan 0.000 0.421 447 T N 5.479 120.023 114.554 -0.015 0.000 2.930 447 T HA 0.061 4.149 4.350 -0.436 0.000 0.306 447 T C 1.082 175.766 174.700 -0.027 0.000 1.045 447 T CA 0.132 62.231 62.100 -0.002 0.000 1.134 447 T CB 1.007 69.883 68.868 0.014 0.000 0.961 447 T HN 0.608 nan 8.240 nan 0.000 0.545 448 K N 2.203 122.616 120.400 0.022 0.000 2.280 448 K HA -0.072 3.986 4.320 -0.436 0.000 0.202 448 K C 2.596 179.262 176.600 0.110 0.000 1.047 448 K CA 1.390 57.698 56.287 0.035 0.000 0.942 448 K CB -0.011 32.671 32.500 0.302 0.000 0.739 448 K HN 0.557 nan 8.250 nan 0.000 0.457 449 K N 0.796 121.272 120.400 0.128 0.000 2.211 449 K HA -0.058 4.001 4.320 -0.436 0.000 0.201 449 K C 1.818 178.472 176.600 0.091 0.000 1.052 449 K CA 0.953 57.338 56.287 0.163 0.000 0.973 449 K CB -0.409 32.161 32.500 0.116 0.000 0.766 449 K HN 0.296 nan 8.250 nan 0.000 0.466 450 Q N -0.198 119.618 119.800 0.027 0.000 2.079 450 Q HA -0.034 4.044 4.340 -0.436 0.000 0.200 450 Q C 2.207 178.189 176.000 -0.030 0.000 0.974 450 Q CA 1.242 57.050 55.803 0.008 0.000 0.840 450 Q CB -0.364 28.375 28.738 0.001 0.000 0.898 450 Q HN 0.379 nan 8.270 nan 0.000 0.430 451 L N 0.193 121.328 121.223 -0.146 0.000 2.046 451 L HA -0.138 3.940 4.340 -0.436 0.000 0.208 451 L C 1.746 178.441 176.870 -0.291 0.000 1.077 451 L CA 1.767 56.430 54.840 -0.295 0.000 0.747 451 L CB -0.286 41.443 42.059 -0.550 0.000 0.896 451 L HN 0.058 nan 8.230 nan 0.000 0.432 452 F N -0.981 119.005 119.950 0.062 0.000 2.473 452 F HA 0.035 4.299 4.527 -0.438 0.000 0.294 452 F C 2.216 178.058 175.800 0.071 0.000 1.103 452 F CA 0.342 58.381 58.000 0.066 0.000 1.442 452 F CB -1.007 38.027 39.000 0.057 0.000 1.097 452 F HN 0.121 nan 8.300 nan 0.000 0.547 453 N N 1.093 119.912 118.700 0.198 0.000 2.043 453 N HA -0.190 4.288 4.740 -0.436 0.000 0.193 453 N C 2.133 177.694 175.510 0.086 0.000 1.037 453 N CA 1.648 54.770 53.050 0.120 0.000 0.851 453 N CB -0.884 37.649 38.487 0.077 0.000 1.027 453 N HN 0.264 nan 8.380 nan 0.000 0.422 454 A N 0.461 123.328 122.820 0.079 0.000 1.859 454 A HA -0.201 3.857 4.320 -0.436 0.000 0.217 454 A C 2.353 180.048 177.584 0.185 0.000 1.198 454 A CA 2.609 54.702 52.037 0.095 0.000 0.629 454 A CB -1.412 17.680 19.000 0.154 0.000 0.830 454 A HN 0.411 nan 8.150 nan 0.000 0.446 455 T N 1.073 115.760 114.554 0.222 0.000 2.635 455 T HA -0.231 3.857 4.350 -0.436 0.000 0.267 455 T C 2.212 177.025 174.700 0.188 0.000 1.040 455 T CA 2.459 64.711 62.100 0.253 0.000 1.156 455 T CB -0.875 68.135 68.868 0.237 0.000 0.863 455 T HN 0.806 nan 8.240 nan 0.000 0.430 456 S N 1.413 117.205 115.700 0.154 0.000 2.419 456 S HA -0.027 4.181 4.470 -0.436 0.000 0.233 456 S C 2.052 176.632 174.600 -0.033 0.000 1.016 456 S CA 0.798 59.061 58.200 0.105 0.000 0.974 456 S CB -0.783 62.515 63.200 0.164 0.000 0.786 456 S HN 0.502 nan 8.310 nan 0.000 0.492 457 I N -0.210 120.333 120.570 -0.044 0.000 2.277 457 I HA -0.081 3.827 4.170 -0.436 0.000 0.243 457 I C 2.318 178.297 176.117 -0.230 0.000 1.094 457 I CA 1.173 62.367 61.300 -0.176 0.000 1.393 457 I CB -0.446 37.425 38.000 -0.214 0.000 1.078 457 I HN 0.165 nan 8.210 nan 0.000 0.417 458 Y N 0.389 120.631 120.300 -0.097 0.000 2.151 458 Y HA -0.310 3.989 4.550 -0.418 0.000 0.284 458 Y C 2.356 178.202 175.900 -0.089 0.000 1.166 458 Y CA 1.474 59.553 58.100 -0.035 0.000 1.163 458 Y CB -0.669 37.826 38.460 0.058 0.000 0.974 458 Y HN 0.106 nan 8.280 nan 0.000 0.511 459 L N 0.487 121.706 121.223 -0.006 0.000 1.971 459 L HA -0.251 3.827 4.340 -0.436 0.000 0.215 459 L C 2.351 178.840 176.870 -0.635 0.000 1.072 459 L CA 2.270 56.975 54.840 -0.225 0.000 0.758 459 L CB -1.155 40.788 42.059 -0.193 0.000 0.889 459 L HN 0.366 nan 8.230 nan 0.000 0.433 460 E N -0.802 118.821 120.200 -0.961 0.000 2.013 460 E HA -0.298 3.790 4.350 -0.436 0.000 0.202 460 E C 2.081 178.444 176.600 -0.394 0.000 1.018 460 E CA 1.722 57.472 56.400 -1.084 0.000 0.834 460 E CB -0.382 28.862 29.700 -0.760 0.000 0.770 460 E HN 0.550 nan 8.360 nan 0.000 0.459 461 A N 0.802 123.466 122.820 -0.260 0.000 1.892 461 A HA -0.234 3.824 4.320 -0.436 0.000 0.218 461 A C 2.305 179.962 177.584 0.121 0.000 1.188 461 A CA 1.987 53.942 52.037 -0.138 0.000 0.631 461 A CB -0.903 17.868 19.000 -0.382 0.000 0.822 461 A HN 0.447 nan 8.150 nan 0.000 0.447 462 I N -2.288 118.423 120.570 0.235 0.000 2.226 462 I HA -0.263 3.645 4.170 -0.436 0.000 0.245 462 I C 2.449 178.674 176.117 0.179 0.000 1.100 462 I CA 1.795 63.281 61.300 0.310 0.000 1.374 462 I CB -0.418 37.751 38.000 0.282 0.000 1.057 462 I HN 0.555 nan 8.210 nan 0.000 0.413 463 Y N 1.912 122.181 120.300 -0.052 0.000 2.081 463 Y HA -0.381 3.906 4.550 -0.439 0.000 0.280 463 Y C 2.922 178.827 175.900 0.009 0.000 1.163 463 Y CA 2.041 60.104 58.100 -0.062 0.000 1.135 463 Y CB -0.571 37.811 38.460 -0.130 0.000 0.970 463 Y HN 0.273 nan 8.280 nan 0.000 0.498 464 S N -0.677 115.034 115.700 0.017 0.000 2.442 464 S HA -0.185 4.023 4.470 -0.436 0.000 0.236 464 S C 1.918 176.488 174.600 -0.050 0.000 1.007 464 S CA 1.396 59.574 58.200 -0.038 0.000 0.965 464 S CB -0.780 62.462 63.200 0.070 0.000 0.773 464 S HN 0.527 nan 8.310 nan 0.000 0.504 465 L N -0.357 120.878 121.223 0.020 0.000 2.416 465 L HA 0.283 4.361 4.340 -0.436 0.000 0.216 465 L C 1.712 178.599 176.870 0.028 0.000 1.098 465 L CA 0.607 55.480 54.840 0.055 0.000 0.840 465 L CB 0.127 42.287 42.059 0.168 0.000 0.981 465 L HN 0.450 nan 8.230 nan 0.000 0.462 466 C N -1.972 117.338 119.300 0.017 0.000 2.689 466 C HA 0.288 4.486 4.460 -0.436 0.000 0.336 466 C C 0.634 175.601 174.990 -0.038 0.000 1.304 466 C CA -0.434 58.634 59.018 0.084 0.000 1.860 466 C CB 0.441 28.384 27.740 0.339 0.000 2.405 466 C HN 0.179 nan 8.230 nan 0.000 0.557 467 V N 0.882 120.630 119.914 -0.277 0.000 2.304 467 V HA 0.360 4.218 4.120 -0.436 0.000 0.278 467 V C -0.375 175.431 176.094 -0.480 0.000 1.018 467 V CA -0.567 61.483 62.300 -0.415 0.000 0.814 467 V CB 0.595 32.047 31.823 -0.618 0.000 1.021 467 V HN 0.356 nan 8.190 nan 0.000 0.440 468 E N 2.905 122.957 120.200 -0.247 0.000 2.481 468 E HA 0.418 4.507 4.350 -0.436 0.000 0.263 468 E C 0.394 176.895 176.600 -0.165 0.000 0.992 468 E CA 1.294 57.592 56.400 -0.170 0.000 0.938 468 E CB 0.673 30.323 29.700 -0.083 0.000 0.933 468 E HN 1.025 nan 8.360 nan 0.000 0.453 469 E N 0.000 120.144 120.200 -0.094 0.000 2.725 469 E HA 0.000 4.088 4.350 -0.436 0.000 0.291 469 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 469 E CB 0.000 29.733 29.700 0.056 0.000 0.812 469 E HN 0.000 nan 8.360 nan 0.000 0.440