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 2gir_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASRLDLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.301 175.328 -0.045 0.000 0.993 1 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 1 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 2 M N 0.822 120.421 119.600 -0.003 0.000 2.242 2 M HA 0.156 4.639 4.480 0.005 0.000 0.344 2 M C 1.710 177.922 176.300 -0.147 0.000 1.140 2 M CA 0.223 55.496 55.300 -0.044 0.000 1.160 2 M CB 0.955 33.532 32.600 -0.039 0.000 1.491 2 M HN 0.482 nan 8.290 nan 0.000 0.459 3 S N 1.814 117.363 115.700 -0.252 0.000 2.382 3 S HA -0.061 4.412 4.470 0.005 0.000 0.228 3 S C 0.073 174.272 174.600 -0.668 0.000 1.027 3 S CA 0.890 58.816 58.200 -0.456 0.000 0.991 3 S CB -0.173 62.681 63.200 -0.576 0.000 0.823 3 S HN 0.650 nan 8.310 nan 0.000 0.469 4 Y N 0.631 120.753 120.300 -0.296 0.000 2.571 4 Y HA 0.545 5.098 4.550 0.006 0.000 0.341 4 Y C -0.135 175.433 175.900 -0.554 0.000 1.076 4 Y CA -0.928 56.856 58.100 -0.528 0.000 1.029 4 Y CB 1.926 39.857 38.460 -0.881 0.000 1.308 4 Y HN 0.120 nan 8.280 nan 0.000 0.461 5 T N -2.339 111.947 114.554 -0.446 0.000 2.887 5 T HA 0.718 5.071 4.350 0.005 0.000 0.288 5 T C -1.319 173.108 174.700 -0.456 0.000 1.021 5 T CA -0.782 61.112 62.100 -0.343 0.000 1.000 5 T CB 1.250 70.044 68.868 -0.124 0.000 1.034 5 T HN 0.554 nan 8.240 nan 0.000 0.467 6 W N 0.701 122.051 121.300 0.085 0.000 2.781 6 W HA 0.493 5.155 4.660 0.004 0.000 0.345 6 W C 1.353 177.897 176.519 0.042 0.000 1.085 6 W CA -0.784 56.595 57.345 0.057 0.000 1.198 6 W CB 2.174 31.652 29.460 0.029 0.000 1.423 6 W HN 0.896 nan 8.180 nan 0.000 0.532 7 T N -2.499 112.241 114.554 0.310 0.000 3.037 7 T HA 0.326 4.679 4.350 0.005 0.000 0.251 7 T C 1.423 176.203 174.700 0.134 0.000 1.079 7 T CA 0.820 63.024 62.100 0.173 0.000 1.067 7 T CB 0.105 69.053 68.868 0.133 0.000 0.948 7 T HN 1.223 nan 8.240 nan 0.000 0.496 8 G N 1.375 110.258 108.800 0.137 0.000 2.232 8 G HA2 -0.015 3.948 3.960 0.005 0.000 0.226 8 G HA3 -0.015 3.948 3.960 0.005 0.000 0.226 8 G C 0.413 175.331 174.900 0.029 0.000 0.996 8 G CA -0.139 44.996 45.100 0.059 0.000 0.626 8 G HN 1.149 nan 8.290 nan 0.000 0.509 9 A N 0.902 123.753 122.820 0.052 0.000 2.483 9 A HA 0.619 4.942 4.320 0.005 0.000 0.238 9 A C 0.840 178.423 177.584 -0.000 0.000 1.070 9 A CA 0.254 52.309 52.037 0.030 0.000 0.770 9 A CB 0.184 19.213 19.000 0.048 0.000 1.008 9 A HN 0.898 nan 8.150 nan 0.000 0.497 10 L N 1.528 122.742 121.223 -0.016 0.000 2.436 10 L HA 0.257 4.600 4.340 0.005 0.000 0.265 10 L C 0.035 176.883 176.870 -0.036 0.000 1.168 10 L CA -0.251 54.563 54.840 -0.044 0.000 0.815 10 L CB 0.657 42.696 42.059 -0.034 0.000 1.109 10 L HN 0.561 nan 8.230 nan 0.000 0.462 11 I N 1.565 122.097 120.570 -0.064 0.000 2.363 11 I HA 0.088 4.261 4.170 0.005 0.000 0.292 11 I C 0.483 176.588 176.117 -0.019 0.000 1.075 11 I CA -0.035 61.242 61.300 -0.039 0.000 1.333 11 I CB 0.796 38.758 38.000 -0.064 0.000 1.415 11 I HN 0.637 nan 8.210 nan 0.000 0.502 12 T N 4.958 119.511 114.554 -0.002 0.000 2.929 12 T HA 0.599 4.952 4.350 0.005 0.000 0.284 12 T C -2.478 172.234 174.700 0.020 0.000 1.014 12 T CA -2.051 60.053 62.100 0.006 0.000 1.051 12 T CB 1.827 70.698 68.868 0.006 0.000 1.028 12 T HN 0.249 nan 8.240 nan 0.000 0.485 13 P HA 0.361 nan 4.420 nan 0.000 0.278 13 P C 0.113 177.433 177.300 0.035 0.000 1.266 13 P CA -0.741 62.379 63.100 0.034 0.000 0.807 13 P CB 0.954 32.675 31.700 0.034 0.000 1.094 14 C N -0.015 119.310 119.300 0.042 0.000 2.527 14 C HA 0.469 4.932 4.460 0.005 0.000 0.280 14 C C 1.410 176.420 174.990 0.032 0.000 1.353 14 C CA 0.818 59.858 59.018 0.037 0.000 1.749 14 C CB -0.703 27.064 27.740 0.045 0.000 2.088 14 C HN 0.662 nan 8.230 nan 0.000 0.508 15 A N -0.096 122.745 122.820 0.036 0.000 2.486 15 A HA 0.788 5.111 4.320 0.005 0.000 0.289 15 A C -0.560 177.050 177.584 0.043 0.000 1.176 15 A CA 0.029 52.088 52.037 0.037 0.000 0.757 15 A CB 0.053 19.076 19.000 0.039 0.000 1.337 15 A HN 0.472 nan 8.150 nan 0.000 0.423 16 A N 0.319 123.167 122.820 0.046 0.000 2.524 16 A HA 0.465 4.788 4.320 0.005 0.000 0.250 16 A C 0.074 177.700 177.584 0.070 0.000 1.078 16 A CA 0.384 52.453 52.037 0.053 0.000 0.761 16 A CB -0.446 18.584 19.000 0.051 0.000 1.012 16 A HN 0.666 nan 8.150 nan 0.000 0.500 17 E N 1.526 121.771 120.200 0.075 0.000 2.202 17 E HA 0.415 4.768 4.350 0.005 0.000 0.272 17 E C -0.752 175.927 176.600 0.131 0.000 0.951 17 E CA -0.464 55.995 56.400 0.098 0.000 0.813 17 E CB 1.546 31.293 29.700 0.079 0.000 1.151 17 E HN 0.759 nan 8.360 nan 0.000 0.398 18 E N 0.524 120.845 120.200 0.203 0.000 2.199 18 E HA 0.180 4.533 4.350 0.005 0.000 0.269 18 E C -0.065 176.744 176.600 0.349 0.000 0.899 18 E CA -0.259 56.303 56.400 0.269 0.000 0.772 18 E CB 1.716 31.619 29.700 0.339 0.000 1.155 18 E HN 0.547 nan 8.360 nan 0.000 0.408 19 S N 2.070 117.954 115.700 0.307 0.000 2.527 19 S HA 0.138 4.611 4.470 0.005 0.000 0.227 19 S C 0.553 175.415 174.600 0.437 0.000 1.059 19 S CA -0.158 58.243 58.200 0.336 0.000 0.919 19 S CB 0.210 63.546 63.200 0.227 0.000 0.805 19 S HN 0.193 nan 8.310 nan 0.000 0.500 20 K N 1.456 122.046 120.400 0.318 0.000 2.218 20 K HA 0.419 4.742 4.320 0.005 0.000 0.276 20 K C -0.749 175.939 176.600 0.148 0.000 1.022 20 K CA -0.684 55.748 56.287 0.241 0.000 0.946 20 K CB 0.903 33.478 32.500 0.125 0.000 1.000 20 K HN 0.195 nan 8.250 nan 0.000 0.468 21 L N 5.567 126.862 121.223 0.121 0.000 2.615 21 L HA 0.099 4.442 4.340 0.005 0.000 0.271 21 L C -2.328 174.317 176.870 -0.375 0.000 1.183 21 L CA -1.003 53.727 54.840 -0.183 0.000 0.933 21 L CB -0.170 41.903 42.059 0.022 0.000 1.199 21 L HN 0.458 nan 8.230 nan 0.000 0.487 22 P HA 0.213 nan 4.420 nan 0.000 0.271 22 P C -0.992 176.081 177.300 -0.378 0.000 1.216 22 P CA -0.089 62.736 63.100 -0.458 0.000 0.776 22 P CB 0.575 31.951 31.700 -0.540 0.000 0.881 23 I N 2.945 123.346 120.570 -0.280 0.000 2.433 23 I HA 0.355 4.528 4.170 0.005 0.000 0.292 23 I C 0.485 176.490 176.117 -0.185 0.000 1.001 23 I CA -0.708 60.426 61.300 -0.276 0.000 1.119 23 I CB 1.276 39.103 38.000 -0.289 0.000 1.289 23 I HN 0.475 nan 8.210 nan 0.000 0.438 24 N N 4.453 123.057 118.700 -0.160 0.000 3.201 24 N HA 0.457 5.200 4.740 0.005 0.000 0.344 24 N C 0.521 175.984 175.510 -0.078 0.000 1.465 24 N CA -0.415 52.571 53.050 -0.106 0.000 0.731 24 N CB 0.525 38.950 38.487 -0.103 0.000 1.677 24 N HN 0.389 nan 8.380 nan 0.000 0.631 25 A N -0.625 122.161 122.820 -0.055 0.000 2.125 25 A HA 0.096 4.418 4.320 0.005 0.000 0.219 25 A C 1.769 179.335 177.584 -0.029 0.000 1.156 25 A CA 0.926 52.941 52.037 -0.037 0.000 0.671 25 A CB -0.901 18.079 19.000 -0.032 0.000 0.794 25 A HN 0.551 nan 8.150 nan 0.000 0.459 26 L N -1.454 119.750 121.223 -0.033 0.000 2.513 26 L HA 0.041 4.384 4.340 0.005 0.000 0.222 26 L C 2.416 179.310 176.870 0.040 0.000 1.096 26 L CA 0.485 55.324 54.840 -0.002 0.000 0.857 26 L CB -0.210 41.829 42.059 -0.033 0.000 1.026 26 L HN 0.207 nan 8.230 nan 0.000 0.469 27 S N 0.747 116.439 115.700 -0.013 0.000 2.359 27 S HA -0.159 4.314 4.470 0.005 0.000 0.224 27 S C 1.702 176.334 174.600 0.053 0.000 1.035 27 S CA 1.525 59.708 58.200 -0.027 0.000 1.018 27 S CB -0.263 62.827 63.200 -0.183 0.000 0.876 27 S HN 0.454 nan 8.310 nan 0.000 0.448 28 N N 1.357 120.107 118.700 0.083 0.000 2.381 28 N HA -0.030 4.713 4.740 0.005 0.000 0.182 28 N C 1.841 177.373 175.510 0.037 0.000 1.025 28 N CA 1.084 54.209 53.050 0.125 0.000 0.888 28 N CB -0.398 38.151 38.487 0.103 0.000 0.965 28 N HN 0.575 nan 8.380 nan 0.000 0.438 29 S N -0.290 115.422 115.700 0.021 0.000 2.447 29 S HA -0.052 4.421 4.470 0.005 0.000 0.233 29 S C 1.813 176.401 174.600 -0.020 0.000 1.006 29 S CA 0.419 58.602 58.200 -0.028 0.000 0.957 29 S CB -0.151 63.053 63.200 0.008 0.000 0.773 29 S HN 0.209 nan 8.310 nan 0.000 0.507 30 L N 0.118 121.343 121.223 0.004 0.000 2.200 30 L HA 0.586 4.929 4.340 0.005 0.000 0.200 30 L C 0.217 177.134 176.870 0.078 0.000 1.072 30 L CA 0.921 55.756 54.840 -0.008 0.000 0.787 30 L CB 0.142 41.999 42.059 -0.337 0.000 0.957 30 L HN 0.536 nan 8.230 nan 0.000 0.459 31 L N -1.293 119.966 121.223 0.060 0.000 2.526 31 L HA 0.369 4.712 4.340 0.005 0.000 0.263 31 L C 0.236 177.132 176.870 0.044 0.000 0.943 31 L CA -0.477 54.392 54.840 0.048 0.000 0.859 31 L CB 1.503 43.619 42.059 0.094 0.000 1.313 31 L HN -0.019 nan 8.230 nan 0.000 0.406 32 R N 1.235 121.635 120.500 -0.166 0.000 2.175 32 R HA 0.168 4.511 4.340 0.005 0.000 0.202 32 R C -0.057 175.976 176.300 -0.445 0.000 1.018 32 R CA 0.208 56.117 56.100 -0.319 0.000 1.029 32 R CB 0.153 30.288 30.300 -0.275 0.000 0.959 32 R HN 0.648 nan 8.270 nan 0.000 0.480 33 H N 0.773 119.739 119.070 -0.172 0.000 2.855 33 H HA 0.106 4.665 4.556 0.004 0.000 0.238 33 H C 0.443 175.766 175.328 -0.008 0.000 1.847 33 H CA -0.314 55.664 56.048 -0.117 0.000 1.368 33 H CB -0.013 29.733 29.762 -0.026 0.000 1.758 33 H HN 0.328 nan 8.280 nan 0.000 0.546 34 H N 0.543 119.702 119.070 0.149 0.000 2.421 34 H HA -0.123 4.436 4.556 0.005 0.000 0.298 34 H C 1.461 176.866 175.328 0.129 0.000 1.087 34 H CA 0.479 56.593 56.048 0.110 0.000 1.330 34 H CB 0.333 30.135 29.762 0.067 0.000 1.388 34 H HN 0.489 nan 8.280 nan 0.000 0.526 35 N N 0.330 119.163 118.700 0.221 0.000 2.520 35 N HA -0.088 4.655 4.740 0.005 0.000 0.185 35 N C 1.356 176.975 175.510 0.182 0.000 1.068 35 N CA 0.667 53.820 53.050 0.172 0.000 0.911 35 N CB 0.025 38.574 38.487 0.104 0.000 0.961 35 N HN 0.404 nan 8.380 nan 0.000 0.446 36 M N -0.020 119.698 119.600 0.196 0.000 2.476 36 M HA 0.059 4.542 4.480 0.005 0.000 0.262 36 M C 0.189 176.654 176.300 0.275 0.000 1.079 36 M CA 0.429 55.853 55.300 0.206 0.000 1.104 36 M CB -0.208 32.503 32.600 0.186 0.000 1.409 36 M HN -0.235 nan 8.290 nan 0.000 0.467 37 V N 1.197 121.281 119.914 0.284 0.000 2.472 37 V HA 0.360 4.483 4.120 0.005 0.000 0.290 37 V C -0.669 175.662 176.094 0.395 0.000 1.037 37 V CA -0.794 61.677 62.300 0.286 0.000 0.908 37 V CB 1.059 33.035 31.823 0.254 0.000 0.985 37 V HN 0.391 nan 8.190 nan 0.000 0.454 38 Y N 2.182 122.633 120.300 0.253 0.000 2.597 38 Y HA 0.903 5.455 4.550 0.003 0.000 0.340 38 Y C -0.467 175.513 175.900 0.133 0.000 1.097 38 Y CA -1.458 56.794 58.100 0.255 0.000 1.037 38 Y CB 1.465 40.038 38.460 0.187 0.000 1.305 38 Y HN 0.715 nan 8.280 nan 0.000 0.463 39 A N 1.624 124.504 122.820 0.100 0.000 2.317 39 A HA 0.663 4.986 4.320 0.005 0.000 0.327 39 A C -0.008 177.660 177.584 0.140 0.000 1.178 39 A CA -0.347 51.558 52.037 -0.219 0.000 0.817 39 A CB 0.330 18.949 19.000 -0.634 0.000 1.189 39 A HN 1.075 nan 8.150 nan 0.000 0.489 40 T N 0.257 114.889 114.554 0.131 0.000 2.918 40 T HA 0.532 4.885 4.350 0.005 0.000 0.302 40 T C 0.397 175.154 174.700 0.094 0.000 1.045 40 T CA 0.407 62.630 62.100 0.205 0.000 1.114 40 T CB 0.603 69.611 68.868 0.234 0.000 0.965 40 T HN 1.364 nan 8.240 nan 0.000 0.540 41 T N -1.886 112.726 114.554 0.097 0.000 2.838 41 T HA 0.487 4.840 4.350 0.005 0.000 0.292 41 T C 1.389 176.117 174.700 0.047 0.000 1.113 41 T CA -0.279 61.859 62.100 0.064 0.000 1.008 41 T CB 1.273 70.184 68.868 0.072 0.000 1.259 41 T HN 0.742 nan 8.240 nan 0.000 0.520 42 S N -0.007 115.714 115.700 0.034 0.000 2.465 42 S HA -0.168 4.304 4.470 0.005 0.000 0.241 42 S C 1.910 176.511 174.600 0.002 0.000 1.000 42 S CA 0.897 59.106 58.200 0.015 0.000 0.964 42 S CB -0.722 62.487 63.200 0.014 0.000 0.763 42 S HN 0.766 nan 8.310 nan 0.000 0.512 43 R N 1.690 122.198 120.500 0.013 0.000 2.127 43 R HA -0.096 4.247 4.340 0.005 0.000 0.238 43 R C 2.099 178.392 176.300 -0.012 0.000 1.134 43 R CA 1.715 57.817 56.100 0.003 0.000 0.975 43 R CB -0.375 29.935 30.300 0.017 0.000 0.865 43 R HN 0.686 nan 8.270 nan 0.000 0.447 44 S N -1.363 114.335 115.700 -0.004 0.000 2.556 44 S HA 0.213 4.686 4.470 0.005 0.000 0.216 44 S C 1.688 176.266 174.600 -0.038 0.000 0.970 44 S CA 0.167 58.357 58.200 -0.017 0.000 0.912 44 S CB 0.925 64.128 63.200 0.004 0.000 0.790 44 S HN 0.353 nan 8.310 nan 0.000 0.504 45 A N 1.969 124.760 122.820 -0.048 0.000 2.024 45 A HA 0.161 4.484 4.320 0.005 0.000 0.220 45 A C 2.234 179.722 177.584 -0.160 0.000 1.164 45 A CA 1.472 53.457 52.037 -0.087 0.000 0.643 45 A CB -1.579 17.370 19.000 -0.085 0.000 0.806 45 A HN 0.645 nan 8.150 nan 0.000 0.451 46 G N -0.454 108.254 108.800 -0.153 0.000 2.422 46 G HA2 -0.183 3.779 3.960 0.005 0.000 0.218 46 G HA3 -0.183 3.779 3.960 0.005 0.000 0.218 46 G C 1.543 176.343 174.900 -0.167 0.000 1.146 46 G CA 0.918 45.901 45.100 -0.196 0.000 0.769 46 G HN 0.443 nan 8.290 nan 0.000 0.547 47 L N -0.224 120.936 121.223 -0.104 0.000 2.027 47 L HA -0.001 4.342 4.340 0.005 0.000 0.206 47 L C 2.981 179.812 176.870 -0.064 0.000 1.074 47 L CA 1.474 56.272 54.840 -0.070 0.000 0.745 47 L CB -0.219 41.813 42.059 -0.045 0.000 0.898 47 L HN 0.209 nan 8.230 nan 0.000 0.433 48 R N 0.287 120.746 120.500 -0.068 0.000 2.091 48 R HA -0.227 4.116 4.340 0.005 0.000 0.238 48 R C 2.206 178.458 176.300 -0.080 0.000 1.136 48 R CA 1.852 57.925 56.100 -0.045 0.000 0.959 48 R CB -0.532 29.746 30.300 -0.036 0.000 0.856 48 R HN 0.443 nan 8.270 nan 0.000 0.437 49 Q N -0.016 119.648 119.800 -0.225 0.000 2.077 49 Q HA -0.220 4.123 4.340 0.005 0.000 0.206 49 Q C 2.046 177.973 176.000 -0.123 0.000 0.989 49 Q CA 2.296 57.865 55.803 -0.390 0.000 0.853 49 Q CB -0.140 28.051 28.738 -0.912 0.000 0.907 49 Q HN 0.362 nan 8.270 nan 0.000 0.418 50 K N 0.453 120.798 120.400 -0.091 0.000 2.057 50 K HA -0.171 4.152 4.320 0.005 0.000 0.207 50 K C 2.053 178.728 176.600 0.124 0.000 1.049 50 K CA 1.186 57.490 56.287 0.029 0.000 0.931 50 K CB -0.036 32.465 32.500 0.001 0.000 0.714 50 K HN -0.066 nan 8.250 nan 0.000 0.440 51 K N 0.575 121.038 120.400 0.105 0.000 2.097 51 K HA -0.099 4.224 4.320 0.005 0.000 0.205 51 K C 1.728 178.520 176.600 0.320 0.000 1.050 51 K CA 1.092 57.481 56.287 0.170 0.000 0.938 51 K CB 0.132 32.702 32.500 0.117 0.000 0.718 51 K HN 0.143 nan 8.250 nan 0.000 0.442 52 V N -2.340 117.742 119.914 0.279 0.000 3.623 52 V HA 0.136 4.259 4.120 0.005 0.000 0.271 52 V C 0.102 176.337 176.094 0.235 0.000 1.248 52 V CA 0.169 62.666 62.300 0.329 0.000 1.156 52 V CB 0.017 31.977 31.823 0.228 0.000 0.870 52 V HN -0.049 nan 8.190 nan 0.000 0.453 53 T N 4.308 119.056 114.554 0.324 0.000 2.801 53 T HA 0.734 5.087 4.350 0.005 0.000 0.306 53 T C -0.784 174.088 174.700 0.286 0.000 1.020 53 T CA -0.074 62.188 62.100 0.271 0.000 0.948 53 T CB 0.298 69.435 68.868 0.448 0.000 0.962 53 T HN 0.606 nan 8.240 nan 0.000 0.465 54 F N -0.259 119.797 119.950 0.177 0.000 2.741 54 F HA 0.665 5.195 4.527 0.005 0.000 0.311 54 F C -1.151 174.700 175.800 0.085 0.000 1.149 54 F CA -1.691 56.377 58.000 0.114 0.000 0.930 54 F CB 0.703 39.760 39.000 0.095 0.000 1.312 54 F HN 0.173 nan 8.300 nan 0.000 0.450 55 D N 0.789 121.386 120.400 0.328 0.000 2.304 55 D HA 0.469 5.112 4.640 0.005 0.000 0.250 55 D C -0.874 175.585 176.300 0.265 0.000 1.107 55 D CA -0.041 54.087 54.000 0.214 0.000 0.885 55 D CB 0.861 41.759 40.800 0.164 0.000 1.192 55 D HN 0.542 nan 8.370 nan 0.000 0.436 56 R N 2.629 123.234 120.500 0.174 0.000 2.338 56 R HA 0.528 4.871 4.340 0.005 0.000 0.317 56 R C -0.919 175.386 176.300 0.008 0.000 0.968 56 R CA -0.696 55.478 56.100 0.123 0.000 0.849 56 R CB 0.875 31.220 30.300 0.075 0.000 1.128 56 R HN 0.298 nan 8.270 nan 0.000 0.448 57 L N 1.955 123.169 121.223 -0.016 0.000 2.342 57 L HA 0.542 4.884 4.340 0.005 0.000 0.271 57 L C -0.483 176.333 176.870 -0.090 0.000 1.008 57 L CA -0.434 54.349 54.840 -0.094 0.000 0.818 57 L CB 1.768 43.793 42.059 -0.055 0.000 1.296 57 L HN 0.587 nan 8.230 nan 0.000 0.427 58 Q N 1.210 120.933 119.800 -0.129 0.000 2.305 58 Q HA 0.692 5.035 4.340 0.005 0.000 0.271 58 Q C -1.904 174.032 176.000 -0.106 0.000 1.046 58 Q CA -0.407 55.331 55.803 -0.107 0.000 0.798 58 Q CB 2.643 31.301 28.738 -0.133 0.000 1.286 58 Q HN 0.426 nan 8.270 nan 0.000 0.435 59 V N 5.415 125.286 119.914 -0.072 0.000 2.409 59 V HA 0.433 4.556 4.120 0.005 0.000 0.290 59 V C -0.712 175.371 176.094 -0.019 0.000 1.017 59 V CA -0.546 61.718 62.300 -0.060 0.000 0.841 59 V CB 1.445 33.235 31.823 -0.056 0.000 1.003 59 V HN 0.703 nan 8.190 nan 0.000 0.426 60 L N 5.705 126.883 121.223 -0.075 0.000 2.305 60 L HA 0.624 4.967 4.340 0.005 0.000 0.284 60 L C -0.233 176.642 176.870 0.009 0.000 1.013 60 L CA -0.530 54.230 54.840 -0.134 0.000 0.819 60 L CB 1.686 43.494 42.059 -0.419 0.000 1.227 60 L HN 0.713 nan 8.230 nan 0.000 0.417 61 D N 0.405 120.890 120.400 0.143 0.000 2.588 61 D HA 0.154 4.797 4.640 0.005 0.000 0.268 61 D C 0.262 176.630 176.300 0.114 0.000 1.176 61 D CA -0.606 53.464 54.000 0.117 0.000 1.080 61 D CB 0.830 41.711 40.800 0.136 0.000 1.186 61 D HN 0.267 nan 8.370 nan 0.000 0.619 62 D N -1.304 119.100 120.400 0.006 0.000 2.178 62 D HA -0.131 4.512 4.640 0.005 0.000 0.202 62 D C 1.768 178.058 176.300 -0.017 0.000 0.974 62 D CA 0.984 54.961 54.000 -0.038 0.000 0.841 62 D CB -0.108 40.621 40.800 -0.119 0.000 0.953 62 D HN 0.411 nan 8.370 nan 0.000 0.478 63 H N -0.217 118.914 119.070 0.102 0.000 2.352 63 H HA -0.166 4.393 4.556 0.005 0.000 0.299 63 H C 2.029 177.388 175.328 0.050 0.000 1.097 63 H CA 0.997 57.096 56.048 0.085 0.000 1.311 63 H CB -0.656 29.183 29.762 0.129 0.000 1.377 63 H HN 0.322 nan 8.280 nan 0.000 0.504 64 Y N 1.894 122.224 120.300 0.050 0.000 2.114 64 Y HA -0.217 4.336 4.550 0.005 0.000 0.284 64 Y C 2.716 178.558 175.900 -0.096 0.000 1.143 64 Y CA 1.623 59.626 58.100 -0.163 0.000 1.135 64 Y CB -0.090 38.160 38.460 -0.350 0.000 0.980 64 Y HN -0.058 nan 8.280 nan 0.000 0.499 65 R N 0.044 120.593 120.500 0.081 0.000 2.115 65 R HA -0.136 4.207 4.340 0.005 0.000 0.230 65 R C 1.734 177.998 176.300 -0.060 0.000 1.111 65 R CA 1.346 57.443 56.100 -0.006 0.000 0.976 65 R CB -0.266 30.075 30.300 0.067 0.000 0.870 65 R HN 0.422 nan 8.270 nan 0.000 0.445 66 D N 0.101 120.486 120.400 -0.024 0.000 2.097 66 D HA -0.124 4.519 4.640 0.005 0.000 0.195 66 D C 1.955 178.229 176.300 -0.042 0.000 0.989 66 D CA 1.081 55.071 54.000 -0.016 0.000 0.827 66 D CB -0.211 40.605 40.800 0.026 0.000 0.966 66 D HN -0.011 nan 8.370 nan 0.000 0.456 67 V N 1.127 120.997 119.914 -0.073 0.000 2.343 67 V HA -0.202 3.921 4.120 0.005 0.000 0.247 67 V C 2.466 178.483 176.094 -0.128 0.000 1.051 67 V CA 1.004 63.248 62.300 -0.094 0.000 1.036 67 V CB -0.450 31.288 31.823 -0.141 0.000 0.654 67 V HN 0.131 nan 8.190 nan 0.000 0.451 68 L N 0.520 121.599 121.223 -0.240 0.000 2.042 68 L HA -0.188 4.155 4.340 0.005 0.000 0.210 68 L C 2.412 179.212 176.870 -0.117 0.000 1.076 68 L CA 2.227 56.929 54.840 -0.231 0.000 0.749 68 L CB -0.809 41.045 42.059 -0.341 0.000 0.893 68 L HN 0.264 nan 8.230 nan 0.000 0.432 69 K N -0.494 119.854 120.400 -0.086 0.000 2.063 69 K HA -0.225 4.098 4.320 0.005 0.000 0.208 69 K C 1.940 178.521 176.600 -0.032 0.000 1.048 69 K CA 1.982 58.241 56.287 -0.048 0.000 0.928 69 K CB -0.104 32.377 32.500 -0.032 0.000 0.713 69 K HN 0.520 nan 8.250 nan 0.000 0.442 70 E N 0.083 120.269 120.200 -0.024 0.000 2.072 70 E HA -0.187 4.166 4.350 0.005 0.000 0.191 70 E C 2.092 178.690 176.600 -0.003 0.000 0.985 70 E CA 1.533 57.931 56.400 -0.003 0.000 0.801 70 E CB -0.075 29.634 29.700 0.016 0.000 0.750 70 E HN 0.338 nan 8.360 nan 0.000 0.452 71 M N 0.638 120.234 119.600 -0.007 0.000 2.117 71 M HA -0.189 4.294 4.480 0.005 0.000 0.262 71 M C 2.112 178.388 176.300 -0.040 0.000 1.065 71 M CA 1.545 56.835 55.300 -0.017 0.000 1.114 71 M CB -0.143 32.449 32.600 -0.015 0.000 1.361 71 M HN -0.055 nan 8.290 nan 0.000 0.408 72 K N 0.198 120.571 120.400 -0.044 0.000 2.097 72 K HA -0.060 4.263 4.320 0.005 0.000 0.205 72 K C 2.105 178.689 176.600 -0.027 0.000 1.050 72 K CA 1.302 57.565 56.287 -0.039 0.000 0.938 72 K CB -0.267 32.209 32.500 -0.040 0.000 0.718 72 K HN 0.295 nan 8.250 nan 0.000 0.442 73 A N 2.007 124.815 122.820 -0.021 0.000 1.908 73 A HA -0.223 4.099 4.320 0.005 0.000 0.218 73 A C 1.877 179.451 177.584 -0.017 0.000 1.181 73 A CA 1.622 53.650 52.037 -0.015 0.000 0.627 73 A CB -0.284 18.710 19.000 -0.009 0.000 0.818 73 A HN 0.196 nan 8.150 nan 0.000 0.445 74 K N -0.420 119.967 120.400 -0.023 0.000 2.057 74 K HA 0.015 4.338 4.320 0.005 0.000 0.206 74 K C 2.324 178.902 176.600 -0.036 0.000 1.050 74 K CA 0.992 57.261 56.287 -0.031 0.000 0.935 74 K CB -0.348 32.127 32.500 -0.042 0.000 0.715 74 K HN 0.416 nan 8.250 nan 0.000 0.439 75 A N 1.393 124.189 122.820 -0.039 0.000 1.948 75 A HA -0.178 4.145 4.320 0.005 0.000 0.220 75 A C 2.098 179.673 177.584 -0.016 0.000 1.177 75 A CA 1.904 53.922 52.037 -0.032 0.000 0.636 75 A CB -0.579 18.404 19.000 -0.028 0.000 0.815 75 A HN 0.201 nan 8.150 nan 0.000 0.449 76 S N -0.368 115.324 115.700 -0.013 0.000 2.500 76 S HA -0.106 4.367 4.470 0.005 0.000 0.239 76 S C 1.895 176.492 174.600 -0.006 0.000 0.989 76 S CA 1.559 59.755 58.200 -0.005 0.000 0.951 76 S CB -0.552 62.645 63.200 -0.005 0.000 0.759 76 S HN 0.921 nan 8.310 nan 0.000 0.523 77 T N -0.942 113.605 114.554 -0.012 0.000 3.081 77 T HA 0.173 4.526 4.350 0.005 0.000 0.255 77 T C 0.557 175.250 174.700 -0.013 0.000 1.113 77 T CA -0.061 62.032 62.100 -0.012 0.000 1.082 77 T CB -0.281 68.578 68.868 -0.015 0.000 0.939 77 T HN 0.048 nan 8.240 nan 0.000 0.506 78 V N 2.003 121.908 119.914 -0.015 0.000 2.583 78 V HA 0.400 4.523 4.120 0.005 0.000 0.287 78 V C 0.082 176.174 176.094 -0.004 0.000 1.051 78 V CA -0.769 61.521 62.300 -0.016 0.000 1.010 78 V CB 1.189 32.998 31.823 -0.024 0.000 0.988 78 V HN 0.404 nan 8.190 nan 0.000 0.478 79 K N 3.583 123.981 120.400 -0.004 0.000 2.323 79 K HA 0.772 5.095 4.320 0.005 0.000 0.259 79 K C -0.735 175.867 176.600 0.003 0.000 0.947 79 K CA -0.422 55.867 56.287 0.004 0.000 0.819 79 K CB 1.589 34.093 32.500 0.005 0.000 1.109 79 K HN 0.829 nan 8.250 nan 0.000 0.429 80 A N 3.874 126.700 122.820 0.011 0.000 2.365 80 A HA 0.507 4.830 4.320 0.005 0.000 0.318 80 A C -1.283 176.316 177.584 0.025 0.000 1.091 80 A CA -0.965 51.079 52.037 0.012 0.000 0.763 80 A CB 0.952 19.955 19.000 0.004 0.000 1.248 80 A HN 0.842 nan 8.150 nan 0.000 0.442 81 K N 1.280 121.697 120.400 0.028 0.000 2.098 81 K HA 0.695 5.018 4.320 0.005 0.000 0.258 81 K C -0.979 175.645 176.600 0.041 0.000 0.973 81 K CA -0.736 55.570 56.287 0.032 0.000 0.898 81 K CB 1.165 33.681 32.500 0.026 0.000 1.057 81 K HN 0.341 nan 8.250 nan 0.000 0.447 82 L N 3.042 124.286 121.223 0.035 0.000 2.360 82 L HA 0.194 4.537 4.340 0.005 0.000 0.276 82 L C -0.771 176.082 176.870 -0.029 0.000 1.121 82 L CA -0.395 54.456 54.840 0.019 0.000 0.845 82 L CB 0.455 42.530 42.059 0.026 0.000 1.143 82 L HN 0.621 nan 8.230 nan 0.000 0.452 83 L N 3.536 124.726 121.223 -0.054 0.000 2.417 83 L HA 0.322 4.665 4.340 0.005 0.000 0.268 83 L C 0.702 177.463 176.870 -0.182 0.000 1.158 83 L CA 0.390 55.174 54.840 -0.094 0.000 0.819 83 L CB 1.081 43.085 42.059 -0.092 0.000 1.112 83 L HN 0.847 nan 8.230 nan 0.000 0.458 84 S N 1.481 117.086 115.700 -0.159 0.000 2.589 84 S HA 0.158 4.631 4.470 0.005 0.000 0.265 84 S C 1.333 175.785 174.600 -0.247 0.000 1.342 84 S CA -0.635 57.449 58.200 -0.193 0.000 1.005 84 S CB 0.698 63.822 63.200 -0.126 0.000 0.909 84 S HN 0.340 nan 8.310 nan 0.000 0.555 85 V N 1.932 121.668 119.914 -0.297 0.000 2.332 85 V HA -0.173 3.950 4.120 0.005 0.000 0.248 85 V C 2.734 178.692 176.094 -0.226 0.000 1.055 85 V CA 2.207 64.304 62.300 -0.337 0.000 1.038 85 V CB -1.180 30.354 31.823 -0.482 0.000 0.651 85 V HN 0.955 nan 8.190 nan 0.000 0.450 86 E N 0.289 120.387 120.200 -0.169 0.000 2.158 86 E HA -0.201 4.152 4.350 0.005 0.000 0.191 86 E C 1.917 178.441 176.600 -0.127 0.000 0.982 86 E CA 0.964 57.286 56.400 -0.129 0.000 0.823 86 E CB -0.399 29.246 29.700 -0.092 0.000 0.766 86 E HN 0.693 nan 8.360 nan 0.000 0.468 87 E N 1.312 121.432 120.200 -0.134 0.000 2.077 87 E HA -0.112 4.241 4.350 0.005 0.000 0.193 87 E C 2.088 178.575 176.600 -0.188 0.000 0.989 87 E CA 1.332 57.648 56.400 -0.141 0.000 0.800 87 E CB -0.141 29.482 29.700 -0.128 0.000 0.746 87 E HN 0.348 nan 8.360 nan 0.000 0.452 88 A N 0.531 123.233 122.820 -0.197 0.000 1.930 88 A HA -0.175 4.148 4.320 0.005 0.000 0.217 88 A C 2.390 179.867 177.584 -0.180 0.000 1.175 88 A CA 1.046 52.957 52.037 -0.209 0.000 0.627 88 A CB -0.765 18.123 19.000 -0.186 0.000 0.815 88 A HN 0.363 nan 8.150 nan 0.000 0.443 89 C N -0.169 119.038 119.300 -0.154 0.000 2.413 89 C HA -0.067 4.396 4.460 0.005 0.000 0.276 89 C C 2.549 177.466 174.990 -0.122 0.000 1.248 89 C CA 1.212 60.155 59.018 -0.124 0.000 1.742 89 C CB -0.722 26.948 27.740 -0.116 0.000 2.017 89 C HN 0.482 nan 8.230 nan 0.000 0.481 90 K N 0.781 121.108 120.400 -0.121 0.000 2.365 90 K HA 0.086 4.409 4.320 0.005 0.000 0.199 90 K C 1.504 178.045 176.600 -0.099 0.000 1.045 90 K CA 0.749 56.981 56.287 -0.091 0.000 0.962 90 K CB -0.394 32.064 32.500 -0.070 0.000 0.759 90 K HN 0.550 nan 8.250 nan 0.000 0.469 91 L N 0.955 122.070 121.223 -0.181 0.000 2.554 91 L HA -0.008 4.335 4.340 0.005 0.000 0.226 91 L C 0.423 177.187 176.870 -0.177 0.000 1.137 91 L CA 0.285 54.983 54.840 -0.237 0.000 0.863 91 L CB -0.182 41.621 42.059 -0.427 0.000 0.985 91 L HN -0.080 nan 8.230 nan 0.000 0.451 92 T N 1.470 115.931 114.554 -0.154 0.000 2.832 92 T HA 0.212 4.565 4.350 0.005 0.000 0.296 92 T C -2.303 172.246 174.700 -0.252 0.000 0.968 92 T CA -1.138 60.866 62.100 -0.161 0.000 1.107 92 T CB 1.086 69.877 68.868 -0.129 0.000 0.916 92 T HN -0.145 nan 8.240 nan 0.000 0.517 93 P HA 0.098 nan 4.420 nan 0.000 0.268 93 P C -1.656 175.337 177.300 -0.512 0.000 1.205 93 P CA -1.372 61.448 63.100 -0.466 0.000 0.771 93 P CB 0.226 31.788 31.700 -0.230 0.000 0.858 94 P HA -0.141 nan 4.420 nan 0.000 0.222 94 P C 0.231 177.154 177.300 -0.630 0.000 1.147 94 P CA 1.727 64.440 63.100 -0.646 0.000 0.790 94 P CB -0.104 31.148 31.700 -0.747 0.000 0.780 95 H N -1.394 117.542 119.070 -0.223 0.000 2.503 95 H HA 0.302 4.860 4.556 0.003 0.000 0.296 95 H C 0.530 175.772 175.328 -0.143 0.000 1.097 95 H CA -0.323 55.637 56.048 -0.147 0.000 1.055 95 H CB -0.092 29.602 29.762 -0.114 0.000 1.580 95 H HN -0.005 nan 8.280 nan 0.000 0.546 96 S N 1.202 116.835 115.700 -0.112 0.000 2.576 96 S HA 0.420 4.893 4.470 0.005 0.000 0.276 96 S C 0.682 175.220 174.600 -0.103 0.000 1.339 96 S CA -0.618 57.507 58.200 -0.124 0.000 1.039 96 S CB 0.227 63.347 63.200 -0.134 0.000 0.902 96 S HN 0.570 nan 8.310 nan 0.000 0.516 97 A N 4.686 127.421 122.820 -0.141 0.000 2.566 97 A HA 0.170 4.493 4.320 0.005 0.000 0.245 97 A C 0.583 178.139 177.584 -0.046 0.000 1.056 97 A CA 0.026 52.010 52.037 -0.088 0.000 0.757 97 A CB -0.325 18.602 19.000 -0.121 0.000 0.979 97 A HN 0.849 nan 8.150 nan 0.000 0.508 98 K N 2.540 122.913 120.400 -0.046 0.000 2.440 98 K HA 0.245 4.568 4.320 0.005 0.000 0.270 98 K C 0.399 176.916 176.600 -0.138 0.000 0.980 98 K CA 0.224 56.454 56.287 -0.095 0.000 0.953 98 K CB 0.333 32.779 32.500 -0.090 0.000 0.925 98 K HN 0.461 nan 8.250 nan 0.000 0.497 99 S N 0.589 116.094 115.700 -0.324 0.000 2.585 99 S HA 0.042 4.515 4.470 0.005 0.000 0.273 99 S C 0.583 174.991 174.600 -0.319 0.000 1.339 99 S CA -0.477 57.500 58.200 -0.372 0.000 1.028 99 S CB 0.614 63.265 63.200 -0.915 0.000 0.906 99 S HN 0.682 nan 8.310 nan 0.000 0.528 100 K N 2.000 122.202 120.400 -0.329 0.000 2.504 100 K HA 0.051 4.374 4.320 0.005 0.000 0.195 100 K C -0.109 176.077 176.600 -0.690 0.000 1.036 100 K CA 0.892 56.869 56.287 -0.517 0.000 0.984 100 K CB -0.083 32.025 32.500 -0.654 0.000 0.788 100 K HN 0.590 nan 8.250 nan 0.000 0.488 101 F N 0.259 120.034 119.950 -0.291 0.000 2.837 101 F HA 0.274 4.809 4.527 0.013 0.000 0.298 101 F C 0.931 176.632 175.800 -0.166 0.000 1.161 101 F CA -0.540 57.304 58.000 -0.259 0.000 1.353 101 F CB 0.743 39.459 39.000 -0.475 0.000 0.951 101 F HN 0.022 nan 8.300 nan 0.000 0.508 102 G N 0.832 109.581 108.800 -0.085 0.000 2.212 102 G HA2 -0.280 3.683 3.960 0.005 0.000 0.255 102 G HA3 -0.280 3.683 3.960 0.005 0.000 0.255 102 G C -0.475 174.504 174.900 0.131 0.000 1.062 102 G CA 0.211 45.319 45.100 0.013 0.000 0.815 102 G HN 0.601 nan 8.290 nan 0.000 0.497 103 Y N -2.985 117.315 120.300 -0.000 0.000 2.638 103 Y HA 0.789 5.344 4.550 0.009 0.000 0.335 103 Y C 0.385 176.285 175.900 0.000 0.000 1.155 103 Y CA -1.079 57.021 58.100 0.001 0.000 1.046 103 Y CB 0.536 39.001 38.460 0.008 0.000 1.303 103 Y HN 0.691 nan 8.280 nan 0.000 0.460 104 G N -0.203 108.675 108.800 0.130 0.000 3.108 104 G HA2 0.546 4.509 3.960 0.005 0.000 0.268 104 G HA3 0.546 4.509 3.960 0.005 0.000 0.268 104 G C 0.194 175.143 174.900 0.081 0.000 1.361 104 G CA -0.759 44.357 45.100 0.028 0.000 1.047 104 G HN 1.184 nan 8.290 nan 0.000 0.540 105 A N -0.416 122.396 122.820 -0.013 0.000 1.902 105 A HA -0.001 4.322 4.320 0.005 0.000 0.217 105 A C 2.137 179.672 177.584 -0.081 0.000 1.181 105 A CA 1.912 53.916 52.037 -0.055 0.000 0.623 105 A CB -0.385 18.533 19.000 -0.136 0.000 0.818 105 A HN 0.567 nan 8.150 nan 0.000 0.443 106 K N -0.384 119.958 120.400 -0.097 0.000 2.155 106 K HA -0.086 4.237 4.320 0.005 0.000 0.203 106 K C 1.319 177.889 176.600 -0.049 0.000 1.052 106 K CA 1.071 57.295 56.287 -0.105 0.000 0.948 106 K CB -0.164 32.265 32.500 -0.119 0.000 0.728 106 K HN 0.419 nan 8.250 nan 0.000 0.448 107 D N 0.822 121.224 120.400 0.004 0.000 2.104 107 D HA -0.151 4.492 4.640 0.005 0.000 0.194 107 D C 2.017 178.311 176.300 -0.011 0.000 0.994 107 D CA 1.113 55.127 54.000 0.023 0.000 0.830 107 D CB -0.227 40.640 40.800 0.112 0.000 0.959 107 D HN -0.072 nan 8.370 nan 0.000 0.452 108 V N 1.313 121.241 119.914 0.023 0.000 2.255 108 V HA -0.250 3.873 4.120 0.005 0.000 0.247 108 V C 2.534 178.590 176.094 -0.063 0.000 1.051 108 V CA 1.683 63.971 62.300 -0.019 0.000 1.018 108 V CB -0.389 31.455 31.823 0.036 0.000 0.641 108 V HN 0.143 nan 8.190 nan 0.000 0.445 109 R N 0.344 120.799 120.500 -0.075 0.000 2.120 109 R HA -0.100 4.243 4.340 0.005 0.000 0.234 109 R C 1.770 178.027 176.300 -0.070 0.000 1.123 109 R CA 1.367 57.413 56.100 -0.090 0.000 0.975 109 R CB -0.359 29.864 30.300 -0.129 0.000 0.866 109 R HN 0.528 nan 8.270 nan 0.000 0.446 110 N N 0.879 119.542 118.700 -0.062 0.000 2.461 110 N HA 0.047 4.789 4.740 0.005 0.000 0.188 110 N C 0.180 175.659 175.510 -0.051 0.000 1.134 110 N CA 0.332 53.352 53.050 -0.050 0.000 0.878 110 N CB 0.222 38.684 38.487 -0.042 0.000 0.972 110 N HN 0.149 nan 8.380 nan 0.000 0.456 111 L N 0.602 121.787 121.223 -0.064 0.000 3.634 111 L HA -0.215 4.128 4.340 0.005 0.000 0.423 111 L C 0.232 177.060 176.870 -0.069 0.000 1.253 111 L CA -0.041 54.756 54.840 -0.072 0.000 0.885 111 L CB -2.575 39.448 42.059 -0.061 0.000 1.789 111 L HN 0.152 nan 8.230 nan 0.000 0.904 112 S N -0.413 115.243 115.700 -0.074 0.000 2.552 112 S HA 0.214 4.687 4.470 0.005 0.000 0.289 112 S C 1.569 176.118 174.600 -0.085 0.000 1.304 112 S CA 0.058 58.217 58.200 -0.067 0.000 1.063 112 S CB 1.650 64.815 63.200 -0.059 0.000 0.848 112 S HN 0.527 nan 8.310 nan 0.000 0.499 113 S N 3.895 119.561 115.700 -0.056 0.000 2.387 113 S HA -0.242 4.231 4.470 0.005 0.000 0.230 113 S C 1.717 176.277 174.600 -0.067 0.000 1.035 113 S CA 1.359 59.530 58.200 -0.047 0.000 1.014 113 S CB -0.630 62.554 63.200 -0.027 0.000 0.836 113 S HN 0.880 nan 8.310 nan 0.000 0.466 114 K N 1.741 122.094 120.400 -0.079 0.000 2.026 114 K HA -0.025 4.298 4.320 0.005 0.000 0.208 114 K C 2.408 178.848 176.600 -0.267 0.000 1.048 114 K CA 1.216 57.446 56.287 -0.095 0.000 0.929 114 K CB -0.666 31.812 32.500 -0.037 0.000 0.713 114 K HN 0.434 nan 8.250 nan 0.000 0.439 115 A N 0.546 123.083 122.820 -0.471 0.000 1.877 115 A HA -0.116 4.206 4.320 0.005 0.000 0.216 115 A C 2.261 179.569 177.584 -0.460 0.000 1.186 115 A CA 1.706 53.172 52.037 -0.952 0.000 0.620 115 A CB -0.717 17.845 19.000 -0.729 0.000 0.822 115 A HN 0.185 nan 8.150 nan 0.000 0.443 116 V N 0.936 120.704 119.914 -0.244 0.000 2.295 116 V HA -0.273 3.850 4.120 0.005 0.000 0.246 116 V C 2.306 178.389 176.094 -0.019 0.000 1.049 116 V CA 2.236 64.452 62.300 -0.139 0.000 1.024 116 V CB -1.118 30.665 31.823 -0.068 0.000 0.648 116 V HN 0.558 nan 8.190 nan 0.000 0.447 117 N N -0.175 118.531 118.700 0.010 0.000 2.094 117 N HA -0.219 4.524 4.740 0.005 0.000 0.191 117 N C 1.814 177.361 175.510 0.061 0.000 1.023 117 N CA 1.957 55.045 53.050 0.064 0.000 0.857 117 N CB -0.569 37.934 38.487 0.027 0.000 1.013 117 N HN 0.710 nan 8.380 nan 0.000 0.426 118 H N 0.299 119.313 119.070 -0.093 0.000 2.357 118 H HA 0.153 4.713 4.556 0.007 0.000 0.301 118 H C 1.986 177.290 175.328 -0.040 0.000 1.082 118 H CA 1.259 57.268 56.048 -0.065 0.000 1.342 118 H CB -0.318 29.437 29.762 -0.012 0.000 1.389 118 H HN 0.141 nan 8.280 nan 0.000 0.511 119 I N -0.287 120.211 120.570 -0.121 0.000 2.163 119 I HA -0.335 3.838 4.170 0.005 0.000 0.243 119 I C 2.130 178.162 176.117 -0.142 0.000 1.085 119 I CA 1.781 62.984 61.300 -0.162 0.000 1.347 119 I CB -0.417 37.477 38.000 -0.178 0.000 1.044 119 I HN 0.410 nan 8.210 nan 0.000 0.408 120 H N 0.030 119.057 119.070 -0.072 0.000 2.352 120 H HA -0.175 4.384 4.556 0.005 0.000 0.299 120 H C 2.550 177.884 175.328 0.010 0.000 1.097 120 H CA 1.940 57.980 56.048 -0.015 0.000 1.311 120 H CB -0.049 29.692 29.762 -0.035 0.000 1.377 120 H HN 0.400 nan 8.280 nan 0.000 0.504 121 S N -0.011 115.710 115.700 0.035 0.000 2.383 121 S HA -0.131 4.342 4.470 0.005 0.000 0.227 121 S C 2.256 176.788 174.600 -0.114 0.000 1.026 121 S CA 1.222 59.393 58.200 -0.049 0.000 0.981 121 S CB -0.694 62.447 63.200 -0.097 0.000 0.818 121 S HN 0.169 nan 8.310 nan 0.000 0.472 122 V N 0.731 120.514 119.914 -0.218 0.000 2.358 122 V HA -0.118 4.005 4.120 0.005 0.000 0.246 122 V C 2.238 178.326 176.094 -0.009 0.000 1.047 122 V CA 1.720 63.918 62.300 -0.169 0.000 1.035 122 V CB -1.141 30.561 31.823 -0.202 0.000 0.658 122 V HN 0.695 nan 8.190 nan 0.000 0.452 123 W N 1.489 122.717 121.300 -0.120 0.000 2.355 123 W HA -0.250 4.412 4.660 0.004 0.000 0.309 123 W C 2.550 179.041 176.519 -0.046 0.000 1.206 123 W CA 2.314 59.618 57.345 -0.069 0.000 1.284 123 W CB -0.112 29.318 29.460 -0.050 0.000 1.145 123 W HN 0.241 nan 8.180 nan 0.000 0.502 124 K N 0.528 120.981 120.400 0.089 0.000 2.103 124 K HA -0.278 4.045 4.320 0.005 0.000 0.207 124 K C 1.717 178.257 176.600 -0.100 0.000 1.048 124 K CA 2.321 58.601 56.287 -0.011 0.000 0.930 124 K CB -0.555 31.971 32.500 0.042 0.000 0.716 124 K HN 0.032 nan 8.250 nan 0.000 0.444 125 D N 0.009 120.353 120.400 -0.095 0.000 2.144 125 D HA -0.107 4.536 4.640 0.005 0.000 0.200 125 D C 1.927 178.140 176.300 -0.146 0.000 0.978 125 D CA 0.814 54.752 54.000 -0.102 0.000 0.833 125 D CB 0.106 40.854 40.800 -0.088 0.000 0.961 125 D HN 0.195 nan 8.370 nan 0.000 0.470 126 L N 0.016 121.113 121.223 -0.209 0.000 2.042 126 L HA -0.156 4.187 4.340 0.005 0.000 0.210 126 L C 2.416 179.100 176.870 -0.310 0.000 1.076 126 L CA 0.758 55.431 54.840 -0.278 0.000 0.749 126 L CB -0.374 41.448 42.059 -0.396 0.000 0.893 126 L HN 0.231 nan 8.230 nan 0.000 0.432 127 L N -0.904 120.097 121.223 -0.370 0.000 2.141 127 L HA -0.158 4.185 4.340 0.005 0.000 0.209 127 L C 2.302 179.073 176.870 -0.165 0.000 1.094 127 L CA 1.141 55.806 54.840 -0.291 0.000 0.763 127 L CB -0.372 41.512 42.059 -0.291 0.000 0.908 127 L HN 0.302 nan 8.230 nan 0.000 0.437 128 E N -1.046 119.073 120.200 -0.135 0.000 2.276 128 E HA -0.050 4.303 4.350 0.005 0.000 0.193 128 E C 0.149 176.704 176.600 -0.075 0.000 0.983 128 E CA 0.193 56.541 56.400 -0.086 0.000 0.861 128 E CB 0.423 30.084 29.700 -0.066 0.000 0.817 128 E HN 0.203 nan 8.360 nan 0.000 0.485 129 D N 0.250 120.598 120.400 -0.087 0.000 2.696 129 D HA 0.053 4.696 4.640 0.005 0.000 0.251 129 D C -0.196 176.056 176.300 -0.081 0.000 1.188 129 D CA -0.310 53.649 54.000 -0.069 0.000 0.876 129 D CB 1.540 42.306 40.800 -0.057 0.000 1.334 129 D HN -0.053 nan 8.370 nan 0.000 0.540 130 T N 0.438 114.952 114.554 -0.066 0.000 3.228 130 T HA 0.261 4.614 4.350 0.005 0.000 0.278 130 T C 0.853 175.525 174.700 -0.046 0.000 1.014 130 T CA -0.130 61.931 62.100 -0.066 0.000 0.904 130 T CB 0.119 68.950 68.868 -0.062 0.000 1.110 130 T HN 0.128 nan 8.240 nan 0.000 0.541 131 V N 0.177 120.069 119.914 -0.037 0.000 3.250 131 V HA 0.213 4.336 4.120 0.005 0.000 0.240 131 V C 0.974 177.060 176.094 -0.013 0.000 1.275 131 V CA 0.290 62.577 62.300 -0.022 0.000 1.206 131 V CB 0.305 32.118 31.823 -0.018 0.000 0.976 131 V HN 0.475 nan 8.190 nan 0.000 0.467 132 T N 4.005 118.550 114.554 -0.015 0.000 2.769 132 T HA 0.239 4.592 4.350 0.005 0.000 0.293 132 T C -2.456 172.247 174.700 0.005 0.000 0.931 132 T CA -0.694 61.405 62.100 -0.000 0.000 1.139 132 T CB 0.818 69.685 68.868 -0.002 0.000 0.881 132 T HN 0.155 nan 8.240 nan 0.000 0.532 133 P HA 0.107 nan 4.420 nan 0.000 0.264 133 P C -0.223 177.082 177.300 0.008 0.000 1.183 133 P CA 0.006 63.127 63.100 0.033 0.000 0.763 133 P CB 0.318 32.087 31.700 0.115 0.000 0.807 134 I N 2.595 123.152 120.570 -0.022 0.000 2.365 134 I HA 0.134 4.306 4.170 0.005 0.000 0.291 134 I C 0.935 177.039 176.117 -0.022 0.000 1.004 134 I CA -0.454 60.837 61.300 -0.015 0.000 1.311 134 I CB 0.741 38.722 38.000 -0.030 0.000 1.401 134 I HN 0.307 nan 8.210 nan 0.000 0.491 135 D N 4.579 124.981 120.400 0.004 0.000 2.399 135 D HA 0.188 4.831 4.640 0.005 0.000 0.241 135 D C -0.306 175.968 176.300 -0.043 0.000 1.133 135 D CA 0.285 54.274 54.000 -0.018 0.000 0.890 135 D CB 0.853 41.656 40.800 0.005 0.000 1.201 135 D HN 0.618 nan 8.370 nan 0.000 0.432 136 T N -0.826 113.672 114.554 -0.092 0.000 2.906 136 T HA 0.609 4.962 4.350 0.005 0.000 0.295 136 T C -0.335 174.223 174.700 -0.237 0.000 1.075 136 T CA -0.956 61.053 62.100 -0.151 0.000 1.005 136 T CB 1.483 70.279 68.868 -0.120 0.000 1.136 136 T HN 0.204 nan 8.240 nan 0.000 0.498 137 T N 2.053 116.317 114.554 -0.482 0.000 2.829 137 T HA 0.599 4.952 4.350 0.005 0.000 0.282 137 T C -0.429 173.969 174.700 -0.504 0.000 0.990 137 T CA -0.607 61.160 62.100 -0.555 0.000 1.028 137 T CB 0.739 69.072 68.868 -0.892 0.000 0.951 137 T HN 0.714 nan 8.240 nan 0.000 0.460 138 I N 4.041 124.486 120.570 -0.209 0.000 2.378 138 I HA 0.528 4.700 4.170 0.005 0.000 0.291 138 I C -1.024 175.098 176.117 0.008 0.000 0.992 138 I CA -0.816 60.452 61.300 -0.053 0.000 1.154 138 I CB 0.745 38.778 38.000 0.055 0.000 1.315 138 I HN 0.409 nan 8.210 nan 0.000 0.448 139 M N 6.177 125.833 119.600 0.093 0.000 2.619 139 M HA 0.516 4.999 4.480 0.005 0.000 0.297 139 M C -0.563 175.796 176.300 0.099 0.000 1.229 139 M CA -0.644 54.727 55.300 0.118 0.000 0.860 139 M CB 1.823 34.554 32.600 0.218 0.000 1.741 139 M HN 0.590 nan 8.290 nan 0.000 0.462 140 A N 2.006 124.867 122.820 0.069 0.000 2.320 140 A HA 0.481 4.804 4.320 0.005 0.000 0.287 140 A C -0.083 177.540 177.584 0.065 0.000 1.181 140 A CA -0.495 51.576 52.037 0.057 0.000 0.831 140 A CB 0.186 19.207 19.000 0.035 0.000 1.102 140 A HN 0.748 nan 8.150 nan 0.000 0.513 141 K N 2.016 122.457 120.400 0.069 0.000 2.326 141 K HA 0.089 4.411 4.320 0.005 0.000 0.275 141 K C -0.606 176.007 176.600 0.021 0.000 1.018 141 K CA 0.190 56.504 56.287 0.046 0.000 0.962 141 K CB 0.493 33.025 32.500 0.054 0.000 0.953 141 K HN 0.759 nan 8.250 nan 0.000 0.475 142 N N 2.778 121.461 118.700 -0.029 0.000 2.527 142 N HA 0.092 4.835 4.740 0.005 0.000 0.236 142 N C -1.188 174.205 175.510 -0.196 0.000 0.999 142 N CA -0.316 52.679 53.050 -0.092 0.000 0.935 142 N CB 0.911 39.337 38.487 -0.102 0.000 1.132 142 N HN 0.401 nan 8.380 nan 0.000 0.511 143 E N 0.846 120.919 120.200 -0.211 0.000 2.277 143 E HA 0.481 4.834 4.350 0.005 0.000 0.266 143 E C -0.880 175.328 176.600 -0.653 0.000 0.901 143 E CA -1.018 55.137 56.400 -0.409 0.000 0.782 143 E CB 2.513 32.020 29.700 -0.321 0.000 1.228 143 E HN 0.071 nan 8.360 nan 0.000 0.424 144 V N 2.741 122.124 119.914 -0.885 0.000 2.483 144 V HA 0.499 4.622 4.120 0.005 0.000 0.295 144 V C -0.870 174.569 176.094 -1.092 0.000 1.035 144 V CA -0.335 61.465 62.300 -0.834 0.000 0.896 144 V CB 0.381 31.843 31.823 -0.602 0.000 0.986 144 V HN 0.513 nan 8.190 nan 0.000 0.447 145 F N 1.969 121.576 119.950 -0.572 0.000 2.675 145 F HA 0.600 5.129 4.527 0.004 0.000 0.324 145 F C 0.049 175.645 175.800 -0.341 0.000 1.106 145 F CA -0.741 56.994 58.000 -0.442 0.000 0.970 145 F CB 1.306 40.039 39.000 -0.445 0.000 1.385 145 F HN 0.500 nan 8.300 nan 0.000 0.489 146 C N 2.702 122.085 119.300 0.138 0.000 2.341 146 C HA 0.768 5.231 4.460 0.005 0.000 0.338 146 C C 0.082 175.264 174.990 0.319 0.000 1.257 146 C CA -0.747 58.386 59.018 0.191 0.000 1.883 146 C CB -0.079 27.738 27.740 0.128 0.000 2.334 146 C HN 0.704 nan 8.230 nan 0.000 0.524 147 V N 5.366 125.508 119.914 0.379 0.000 2.788 147 V HA 0.267 4.390 4.120 0.005 0.000 0.307 147 V C 0.153 176.340 176.094 0.156 0.000 1.069 147 V CA 0.386 62.865 62.300 0.299 0.000 1.173 147 V CB -0.271 31.652 31.823 0.167 0.000 0.925 147 V HN 1.286 nan 8.190 nan 0.000 0.492 155 K N 3.306 123.696 120.400 -0.016 0.000 2.270 155 K HA 0.286 4.609 4.320 0.005 0.000 0.276 155 K C -2.026 174.581 176.600 0.011 0.000 1.023 155 K CA -1.520 54.726 56.287 -0.069 0.000 0.955 155 K CB 0.558 32.883 32.500 -0.292 0.000 0.975 155 K HN 0.276 nan 8.250 nan 0.000 0.471 156 P HA 0.037 nan 4.420 nan 0.000 0.274 156 P C -0.818 176.518 177.300 0.059 0.000 1.237 156 P CA -0.444 62.670 63.100 0.023 0.000 0.793 156 P CB 0.661 32.359 31.700 -0.004 0.000 0.977 157 A N 2.976 125.840 122.820 0.073 0.000 2.498 157 A HA 0.099 4.422 4.320 0.005 0.000 0.239 157 A C 0.702 178.334 177.584 0.080 0.000 1.068 157 A CA -0.059 52.035 52.037 0.095 0.000 0.766 157 A CB -0.320 18.722 19.000 0.070 0.000 1.003 157 A HN 0.460 nan 8.150 nan 0.000 0.497 158 R N 0.368 120.934 120.500 0.110 0.000 2.615 158 R HA 0.432 4.774 4.340 0.005 0.000 0.270 158 R C -0.971 175.385 176.300 0.094 0.000 1.081 158 R CA -0.659 55.505 56.100 0.106 0.000 1.154 158 R CB 0.262 30.642 30.300 0.134 0.000 1.063 158 R HN 0.478 nan 8.270 nan 0.000 0.519 159 L N 1.861 123.144 121.223 0.100 0.000 2.331 159 L HA 0.483 4.826 4.340 0.005 0.000 0.275 159 L C -0.427 176.531 176.870 0.146 0.000 1.022 159 L CA -0.684 54.218 54.840 0.103 0.000 0.812 159 L CB 1.361 43.467 42.059 0.078 0.000 1.257 159 L HN 0.486 nan 8.230 nan 0.000 0.435 160 I N 2.166 122.840 120.570 0.172 0.000 2.465 160 I HA 0.642 4.814 4.170 0.005 0.000 0.291 160 I C -1.105 175.177 176.117 0.274 0.000 1.014 160 I CA -0.379 61.062 61.300 0.234 0.000 1.093 160 I CB 1.923 40.067 38.000 0.241 0.000 1.267 160 I HN 0.204 nan 8.210 nan 0.000 0.431 161 V N 8.698 128.772 119.914 0.266 0.000 2.444 161 V HA 0.602 4.724 4.120 0.005 0.000 0.294 161 V C -0.873 175.366 176.094 0.243 0.000 1.022 161 V CA -0.480 61.918 62.300 0.163 0.000 0.850 161 V CB 1.124 33.034 31.823 0.145 0.000 0.992 161 V HN 0.595 nan 8.190 nan 0.000 0.426 162 F N 5.057 125.053 119.950 0.077 0.000 2.608 162 F HA 0.931 5.459 4.527 0.000 0.000 0.309 162 F C -3.065 172.775 175.800 0.066 0.000 1.103 162 F CA -2.536 55.510 58.000 0.076 0.000 0.954 162 F CB 1.759 40.799 39.000 0.067 0.000 1.267 162 F HN 0.304 nan 8.300 nan 0.000 0.444 163 P HA 0.179 nan 4.420 nan 0.000 0.282 163 P C -1.010 176.435 177.300 0.240 0.000 1.287 163 P CA -0.152 63.033 63.100 0.140 0.000 0.792 163 P CB 1.006 32.783 31.700 0.129 0.000 1.163 164 D N -1.004 119.511 120.400 0.193 0.000 2.400 164 D HA -0.045 4.598 4.640 0.005 0.000 0.238 164 D C 1.326 177.764 176.300 0.230 0.000 1.157 164 D CA -0.254 53.882 54.000 0.227 0.000 0.889 164 D CB 0.245 41.226 40.800 0.301 0.000 1.199 164 D HN 0.119 nan 8.370 nan 0.000 0.436 165 L N 3.361 124.696 121.223 0.187 0.000 2.089 165 L HA -0.037 4.305 4.340 0.005 0.000 0.213 165 L C 2.003 179.009 176.870 0.227 0.000 1.079 165 L CA 2.592 57.527 54.840 0.159 0.000 0.758 165 L CB -1.033 41.072 42.059 0.078 0.000 0.891 165 L HN 0.637 nan 8.230 nan 0.000 0.433 166 G N -1.283 107.717 108.800 0.333 0.000 2.422 166 G HA2 -0.186 3.777 3.960 0.005 0.000 0.218 166 G HA3 -0.186 3.777 3.960 0.005 0.000 0.218 166 G C 1.504 176.508 174.900 0.175 0.000 1.146 166 G CA 1.005 46.309 45.100 0.340 0.000 0.769 166 G HN 0.363 nan 8.290 nan 0.000 0.547 167 V N 0.697 120.713 119.914 0.171 0.000 2.427 167 V HA -0.134 3.989 4.120 0.005 0.000 0.248 167 V C 2.904 179.077 176.094 0.132 0.000 1.051 167 V CA 1.736 64.111 62.300 0.125 0.000 1.048 167 V CB -0.433 31.458 31.823 0.112 0.000 0.666 167 V HN 0.323 nan 8.190 nan 0.000 0.456 168 R N -0.197 120.389 120.500 0.144 0.000 2.096 168 R HA -0.117 4.226 4.340 0.005 0.000 0.235 168 R C 2.221 178.576 176.300 0.092 0.000 1.127 168 R CA 1.454 57.630 56.100 0.127 0.000 0.968 168 R CB -0.607 29.760 30.300 0.113 0.000 0.861 168 R HN 0.436 nan 8.270 nan 0.000 0.440 169 V N 0.435 120.395 119.914 0.076 0.000 2.358 169 V HA -0.279 3.844 4.120 0.005 0.000 0.246 169 V C 2.524 178.637 176.094 0.032 0.000 1.047 169 V CA 1.488 63.800 62.300 0.021 0.000 1.035 169 V CB -0.519 31.303 31.823 -0.001 0.000 0.658 169 V HN 0.430 nan 8.190 nan 0.000 0.452 170 C N 0.020 119.381 119.300 0.102 0.000 2.429 170 C HA -0.156 4.306 4.460 0.005 0.000 0.277 170 C C 2.697 177.842 174.990 0.259 0.000 1.262 170 C CA 1.018 60.174 59.018 0.231 0.000 1.733 170 C CB -1.001 26.925 27.740 0.310 0.000 2.010 170 C HN 0.624 nan 8.230 nan 0.000 0.483 171 E N 0.789 121.101 120.200 0.187 0.000 2.058 171 E HA -0.241 4.111 4.350 0.005 0.000 0.194 171 E C 2.150 178.856 176.600 0.175 0.000 0.997 171 E CA 1.286 57.807 56.400 0.201 0.000 0.801 171 E CB -0.172 29.658 29.700 0.217 0.000 0.746 171 E HN 0.631 nan 8.360 nan 0.000 0.450 172 K N 0.357 120.828 120.400 0.118 0.000 2.032 172 K HA -0.151 4.172 4.320 0.005 0.000 0.209 172 K C 2.203 178.846 176.600 0.073 0.000 1.048 172 K CA 1.558 57.898 56.287 0.089 0.000 0.927 172 K CB -0.149 32.325 32.500 -0.043 0.000 0.712 172 K HN 0.107 nan 8.250 nan 0.000 0.441 173 M N 0.225 119.828 119.600 0.006 0.000 2.080 173 M HA -0.215 4.268 4.480 0.005 0.000 0.260 173 M C 2.431 178.765 176.300 0.057 0.000 1.068 173 M CA 1.919 57.161 55.300 -0.097 0.000 1.109 173 M CB -0.365 31.985 32.600 -0.418 0.000 1.342 173 M HN 0.256 nan 8.290 nan 0.000 0.405 174 A N -0.610 122.358 122.820 0.246 0.000 1.929 174 A HA 0.020 4.343 4.320 0.005 0.000 0.216 174 A C 1.874 179.545 177.584 0.146 0.000 1.176 174 A CA 1.263 53.478 52.037 0.296 0.000 0.628 174 A CB -0.239 18.960 19.000 0.331 0.000 0.816 174 A HN 0.505 nan 8.150 nan 0.000 0.444 175 L N -3.276 118.018 121.223 0.119 0.000 3.039 175 L HA 0.189 4.532 4.340 0.005 0.000 0.269 175 L C 1.842 178.739 176.870 0.044 0.000 1.169 175 L CA 0.016 54.870 54.840 0.024 0.000 0.986 175 L CB 0.096 42.140 42.059 -0.025 0.000 1.377 175 L HN 0.441 nan 8.230 nan 0.000 0.575 176 Y N 1.516 121.818 120.300 0.004 0.000 2.128 176 Y HA -0.330 4.223 4.550 0.005 0.000 0.284 176 Y C 2.213 178.129 175.900 0.026 0.000 1.154 176 Y CA 2.289 60.401 58.100 0.020 0.000 1.149 176 Y CB 0.067 38.521 38.460 -0.010 0.000 0.976 176 Y HN 0.214 nan 8.280 nan 0.000 0.505 177 D N -0.720 119.699 120.400 0.032 0.000 2.144 177 D HA -0.163 4.480 4.640 0.005 0.000 0.199 177 D C 2.232 178.464 176.300 -0.114 0.000 0.984 177 D CA 1.406 55.373 54.000 -0.056 0.000 0.834 177 D CB -0.219 40.602 40.800 0.034 0.000 0.955 177 D HN 0.266 nan 8.370 nan 0.000 0.465 178 V N 0.516 120.373 119.914 -0.096 0.000 2.261 178 V HA -0.234 3.889 4.120 0.005 0.000 0.246 178 V C 2.714 178.706 176.094 -0.170 0.000 1.047 178 V CA 1.884 64.110 62.300 -0.124 0.000 1.015 178 V CB -0.750 30.975 31.823 -0.164 0.000 0.642 178 V HN 0.332 nan 8.190 nan 0.000 0.446 179 V N -2.290 117.504 119.914 -0.200 0.000 2.913 179 V HA -0.101 4.022 4.120 0.005 0.000 0.260 179 V C 2.015 177.964 176.094 -0.242 0.000 1.098 179 V CA 2.110 64.288 62.300 -0.203 0.000 1.121 179 V CB -0.447 31.283 31.823 -0.156 0.000 0.714 179 V HN 0.467 nan 8.190 nan 0.000 0.487 180 S N 0.055 115.598 115.700 -0.261 0.000 2.478 180 S HA 0.026 4.499 4.470 0.005 0.000 0.222 180 S C 1.794 176.295 174.600 -0.165 0.000 1.008 180 S CA 1.342 59.405 58.200 -0.229 0.000 0.928 180 S CB 0.093 63.085 63.200 -0.347 0.000 0.781 180 S HN 0.777 nan 8.310 nan 0.000 0.518 181 T N 1.090 115.541 114.554 -0.171 0.000 3.019 181 T HA 0.303 4.655 4.350 0.005 0.000 0.247 181 T C 1.566 176.164 174.700 -0.170 0.000 0.992 181 T CA -0.206 61.813 62.100 -0.135 0.000 1.036 181 T CB -0.048 68.766 68.868 -0.091 0.000 1.063 181 T HN 0.168 nan 8.240 nan 0.000 0.476 182 L N 2.058 123.175 121.223 -0.177 0.000 2.056 182 L HA 0.056 4.399 4.340 0.005 0.000 0.207 182 L C -1.022 175.683 176.870 -0.275 0.000 1.078 182 L CA 1.200 55.942 54.840 -0.163 0.000 0.749 182 L CB -0.711 41.302 42.059 -0.076 0.000 0.901 182 L HN 0.104 nan 8.230 nan 0.000 0.433 183 P HA -0.217 nan 4.420 nan 0.000 0.216 183 P C 1.334 178.187 177.300 -0.745 0.000 1.150 183 P CA 1.222 63.898 63.100 -0.705 0.000 0.837 183 P CB -0.192 30.759 31.700 -1.249 0.000 0.786 184 Q N 0.118 119.520 119.800 -0.665 0.000 2.167 184 Q HA -0.091 4.252 4.340 0.005 0.000 0.202 184 Q C 1.943 177.813 176.000 -0.217 0.000 0.970 184 Q CA 1.380 56.986 55.803 -0.328 0.000 0.855 184 Q CB -0.642 28.008 28.738 -0.147 0.000 0.911 184 Q HN 0.077 nan 8.270 nan 0.000 0.438 185 V N 0.072 119.864 119.914 -0.204 0.000 2.358 185 V HA -0.200 3.923 4.120 0.005 0.000 0.246 185 V C 2.505 178.511 176.094 -0.148 0.000 1.047 185 V CA 1.399 63.617 62.300 -0.137 0.000 1.035 185 V CB -0.436 31.323 31.823 -0.108 0.000 0.658 185 V HN 0.129 nan 8.190 nan 0.000 0.452 186 V N -0.624 119.169 119.914 -0.202 0.000 2.453 186 V HA -0.167 3.956 4.120 0.005 0.000 0.247 186 V C 1.975 177.896 176.094 -0.289 0.000 1.048 186 V CA 2.061 64.236 62.300 -0.208 0.000 1.049 186 V CB -0.408 31.282 31.823 -0.222 0.000 0.672 186 V HN 0.490 nan 8.190 nan 0.000 0.457 187 M N -1.268 118.102 119.600 -0.383 0.000 2.313 187 M HA 0.377 4.860 4.480 0.005 0.000 0.273 187 M C 1.488 177.675 176.300 -0.189 0.000 1.049 187 M CA 0.662 55.668 55.300 -0.490 0.000 1.004 187 M CB 0.595 32.766 32.600 -0.714 0.000 1.461 187 M HN 0.402 nan 8.290 nan 0.000 0.514 188 G N 1.959 110.680 108.800 -0.132 0.000 2.672 188 G HA2 -0.416 3.546 3.960 0.005 0.000 0.324 188 G HA3 -0.416 3.546 3.960 0.005 0.000 0.324 188 G C 0.935 175.806 174.900 -0.048 0.000 1.286 188 G CA 1.169 46.234 45.100 -0.058 0.000 1.004 188 G HN 0.550 nan 8.290 nan 0.000 0.548 189 S N -0.681 115.022 115.700 0.006 0.000 2.507 189 S HA 0.084 4.557 4.470 0.005 0.000 0.235 189 S C 2.193 176.682 174.600 -0.185 0.000 0.988 189 S CA 1.846 60.025 58.200 -0.035 0.000 0.944 189 S CB -0.076 63.213 63.200 0.148 0.000 0.762 189 S HN 0.912 nan 8.310 nan 0.000 0.526 190 S N 0.321 116.010 115.700 -0.017 0.000 2.515 190 S HA 0.093 4.566 4.470 0.005 0.000 0.231 190 S C 0.233 174.816 174.600 -0.028 0.000 0.987 190 S CA -0.010 58.211 58.200 0.036 0.000 0.936 190 S CB -0.436 62.904 63.200 0.232 0.000 0.766 190 S HN 0.707 nan 8.310 nan 0.000 0.528 191 Y N 2.960 123.112 120.300 -0.247 0.000 2.531 191 Y HA 0.449 5.002 4.550 0.004 0.000 0.347 191 Y C 1.276 176.948 175.900 -0.379 0.000 1.024 191 Y CA -1.371 56.555 58.100 -0.290 0.000 1.306 191 Y CB 0.024 38.316 38.460 -0.280 0.000 1.149 191 Y HN 0.054 nan 8.280 nan 0.000 0.527 192 G N 4.524 112.878 108.800 -0.744 0.000 2.432 192 G HA2 -0.269 3.694 3.960 0.005 0.000 0.219 192 G HA3 -0.269 3.694 3.960 0.005 0.000 0.219 192 G C 1.036 175.406 174.900 -0.883 0.000 1.135 192 G CA 0.363 45.033 45.100 -0.716 0.000 0.767 192 G HN 0.642 nan 8.290 nan 0.000 0.550 193 F N 1.181 120.415 119.950 -1.193 0.000 2.748 193 F HA 0.083 4.613 4.527 0.005 0.000 0.299 193 F C 2.766 178.367 175.800 -0.332 0.000 1.154 193 F CA 0.743 58.197 58.000 -0.909 0.000 1.446 193 F CB -0.016 38.441 39.000 -0.905 0.000 1.112 193 F HN 0.355 nan 8.300 nan 0.000 0.584 194 Q N -0.664 118.900 119.800 -0.392 0.000 2.472 194 Q HA -0.080 4.263 4.340 0.005 0.000 0.208 194 Q C -0.706 175.196 176.000 -0.162 0.000 0.958 194 Q CA 0.765 56.441 55.803 -0.210 0.000 0.932 194 Q CB -0.251 28.259 28.738 -0.381 0.000 1.007 194 Q HN 0.280 nan 8.270 nan 0.000 0.508 195 Y N 1.684 122.034 120.300 0.082 0.000 2.341 195 Y HA 0.301 4.853 4.550 0.005 0.000 0.337 195 Y C 0.485 176.290 175.900 -0.158 0.000 1.014 195 Y CA -1.530 56.550 58.100 -0.034 0.000 1.111 195 Y CB 1.577 39.969 38.460 -0.113 0.000 1.194 195 Y HN 0.113 nan 8.280 nan 0.000 0.462 196 S N 3.018 118.445 115.700 -0.456 0.000 2.587 196 S HA 0.126 4.599 4.470 0.005 0.000 0.260 196 S C -1.936 172.380 174.600 -0.474 0.000 1.353 196 S CA -0.855 56.631 58.200 -1.191 0.000 0.995 196 S CB 0.937 63.520 63.200 -1.028 0.000 0.912 196 S HN 0.448 nan 8.310 nan 0.000 0.568 197 P HA -0.005 nan 4.420 nan 0.000 0.216 197 P C 1.752 178.986 177.300 -0.111 0.000 1.153 197 P CA 1.746 64.747 63.100 -0.165 0.000 0.858 197 P CB -0.563 31.077 31.700 -0.100 0.000 0.789 198 G N -0.366 108.342 108.800 -0.154 0.000 2.422 198 G HA2 -0.275 3.688 3.960 0.005 0.000 0.218 198 G HA3 -0.275 3.688 3.960 0.005 0.000 0.218 198 G C 1.530 176.374 174.900 -0.092 0.000 1.146 198 G CA 0.620 45.675 45.100 -0.075 0.000 0.769 198 G HN 0.320 nan 8.290 nan 0.000 0.547 199 Q N -0.595 119.127 119.800 -0.130 0.000 2.123 199 Q HA 0.045 4.388 4.340 0.005 0.000 0.199 199 Q C 2.607 178.430 176.000 -0.294 0.000 0.966 199 Q CA 0.678 56.405 55.803 -0.126 0.000 0.845 199 Q CB -0.115 28.633 28.738 0.016 0.000 0.907 199 Q HN 0.428 nan 8.270 nan 0.000 0.439 200 R N 0.414 120.770 120.500 -0.239 0.000 2.073 200 R HA -0.146 4.197 4.340 0.005 0.000 0.234 200 R C 2.111 178.318 176.300 -0.155 0.000 1.134 200 R CA 1.308 57.254 56.100 -0.256 0.000 0.952 200 R CB -0.187 30.068 30.300 -0.076 0.000 0.850 200 R HN 0.106 nan 8.270 nan 0.000 0.433 201 V N 1.327 121.177 119.914 -0.107 0.000 2.287 201 V HA -0.255 3.868 4.120 0.005 0.000 0.248 201 V C 2.377 178.392 176.094 -0.132 0.000 1.053 201 V CA 2.269 64.511 62.300 -0.097 0.000 1.027 201 V CB -0.581 31.223 31.823 -0.032 0.000 0.646 201 V HN 0.504 nan 8.190 nan 0.000 0.447 202 E N -0.451 119.683 120.200 -0.111 0.000 2.077 202 E HA -0.282 4.071 4.350 0.005 0.000 0.193 202 E C 2.127 178.654 176.600 -0.121 0.000 0.989 202 E CA 1.716 58.053 56.400 -0.105 0.000 0.800 202 E CB -0.230 29.431 29.700 -0.065 0.000 0.746 202 E HN 0.559 nan 8.360 nan 0.000 0.452 203 F N 1.115 120.878 119.950 -0.312 0.000 2.134 203 F HA -0.135 4.395 4.527 0.005 0.000 0.299 203 F C 1.894 177.569 175.800 -0.208 0.000 1.097 203 F CA 1.300 59.111 58.000 -0.315 0.000 1.264 203 F CB -0.168 38.478 39.000 -0.590 0.000 1.001 203 F HN 0.008 nan 8.300 nan 0.000 0.479 204 L N -0.903 120.185 121.223 -0.225 0.000 2.027 204 L HA -0.189 4.154 4.340 0.005 0.000 0.206 204 L C 2.380 179.103 176.870 -0.245 0.000 1.074 204 L CA 0.930 55.621 54.840 -0.249 0.000 0.745 204 L CB -0.743 41.224 42.059 -0.153 0.000 0.898 204 L HN -0.017 nan 8.230 nan 0.000 0.433 205 V N 0.082 119.832 119.914 -0.275 0.000 2.295 205 V HA -0.265 3.858 4.120 0.005 0.000 0.246 205 V C 2.212 178.191 176.094 -0.191 0.000 1.049 205 V CA 1.818 63.932 62.300 -0.310 0.000 1.024 205 V CB -0.663 30.841 31.823 -0.533 0.000 0.648 205 V HN 0.475 nan 8.190 nan 0.000 0.447 206 N N 0.064 118.638 118.700 -0.209 0.000 2.166 206 N HA -0.138 4.605 4.740 0.005 0.000 0.186 206 N C 1.911 177.306 175.510 -0.192 0.000 1.019 206 N CA 1.934 54.883 53.050 -0.169 0.000 0.856 206 N CB -0.663 37.734 38.487 -0.150 0.000 0.993 206 N HN 0.458 nan 8.380 nan 0.000 0.426 207 T N 0.505 114.869 114.554 -0.317 0.000 2.708 207 T HA -0.150 4.203 4.350 0.005 0.000 0.266 207 T C 1.507 176.122 174.700 -0.140 0.000 1.037 207 T CA 0.712 62.621 62.100 -0.318 0.000 1.146 207 T CB -0.287 68.251 68.868 -0.550 0.000 0.865 207 T HN 0.420 nan 8.240 nan 0.000 0.435 208 W N 2.135 123.279 121.300 -0.260 0.000 2.335 208 W HA -0.148 4.515 4.660 0.005 0.000 0.311 208 W C 1.914 178.348 176.519 -0.142 0.000 1.213 208 W CA 1.368 58.602 57.345 -0.184 0.000 1.274 208 W CB -0.186 29.161 29.460 -0.187 0.000 1.148 208 W HN 0.258 nan 8.180 nan 0.000 0.498 209 K N 0.155 120.568 120.400 0.021 0.000 2.288 209 K HA -0.124 4.199 4.320 0.005 0.000 0.201 209 K C 2.137 178.678 176.600 -0.099 0.000 1.048 209 K CA 1.534 57.800 56.287 -0.036 0.000 0.956 209 K CB -0.250 32.244 32.500 -0.011 0.000 0.746 209 K HN 0.051 nan 8.250 nan 0.000 0.461 210 S N 0.351 115.979 115.700 -0.121 0.000 2.522 210 S HA 0.025 4.498 4.470 0.005 0.000 0.227 210 S C 0.463 174.981 174.600 -0.136 0.000 0.986 210 S CA 0.199 58.331 58.200 -0.114 0.000 0.929 210 S CB 0.074 63.207 63.200 -0.112 0.000 0.769 210 S HN -0.054 nan 8.310 nan 0.000 0.529 211 K N 1.688 121.967 120.400 -0.202 0.000 2.110 211 K HA 0.394 4.717 4.320 0.005 0.000 0.263 211 K C 0.520 177.000 176.600 -0.200 0.000 0.975 211 K CA -0.462 55.695 56.287 -0.218 0.000 0.895 211 K CB 1.140 33.452 32.500 -0.314 0.000 1.060 211 K HN 0.112 nan 8.250 nan 0.000 0.448 212 K N 0.953 121.265 120.400 -0.148 0.000 2.025 212 K HA -0.042 4.281 4.320 0.005 0.000 0.207 212 K C 0.184 176.703 176.600 -0.134 0.000 1.049 212 K CA 1.148 57.366 56.287 -0.115 0.000 0.933 212 K CB 0.151 32.603 32.500 -0.080 0.000 0.714 212 K HN 0.438 nan 8.250 nan 0.000 0.438 213 N N 1.209 119.816 118.700 -0.155 0.000 2.762 213 N HA 0.204 4.946 4.740 0.005 0.000 0.252 213 N C -2.879 172.493 175.510 -0.229 0.000 1.269 213 N CA -1.099 51.862 53.050 -0.148 0.000 0.799 213 N CB 1.703 40.144 38.487 -0.077 0.000 1.173 213 N HN 0.015 nan 8.380 nan 0.000 0.516 214 P HA 0.131 nan 4.420 nan 0.000 0.271 214 P C -0.212 176.758 177.300 -0.550 0.000 1.218 214 P CA -0.216 62.397 63.100 -0.810 0.000 0.780 214 P CB 1.202 31.747 31.700 -1.925 0.000 0.901 215 M N 1.885 121.251 119.600 -0.391 0.000 2.501 215 M HA 0.664 5.147 4.480 0.005 0.000 0.293 215 M C -1.164 175.119 176.300 -0.028 0.000 1.192 215 M CA -0.352 54.840 55.300 -0.179 0.000 0.886 215 M CB 2.540 35.089 32.600 -0.085 0.000 1.710 215 M HN 0.569 nan 8.290 nan 0.000 0.457 216 G N 3.271 112.158 108.800 0.146 0.000 2.660 216 G HA2 0.838 4.800 3.960 0.005 0.000 0.294 216 G HA3 0.838 4.800 3.960 0.005 0.000 0.294 216 G C -1.966 173.036 174.900 0.169 0.000 1.369 216 G CA -0.613 44.586 45.100 0.165 0.000 0.912 216 G HN 0.809 nan 8.290 nan 0.000 0.479 217 F N -0.617 119.298 119.950 -0.058 0.000 2.668 217 F HA 0.824 5.354 4.527 0.005 0.000 0.309 217 F C -0.251 175.534 175.800 -0.025 0.000 1.117 217 F CA -1.462 56.502 58.000 -0.061 0.000 0.951 217 F CB 1.434 40.382 39.000 -0.086 0.000 1.323 217 F HN 0.669 nan 8.300 nan 0.000 0.451 218 S N 0.779 116.558 115.700 0.132 0.000 2.549 218 S HA 0.681 5.154 4.470 0.005 0.000 0.297 218 S C -1.673 173.121 174.600 0.322 0.000 1.115 218 S CA -0.582 57.673 58.200 0.093 0.000 1.059 218 S CB 1.708 64.940 63.200 0.054 0.000 1.046 218 S HN 0.910 nan 8.310 nan 0.000 0.506 219 Y N 1.455 121.867 120.300 0.185 0.000 2.331 219 Y HA 0.470 5.023 4.550 0.005 0.000 0.334 219 Y C -1.057 174.968 175.900 0.208 0.000 0.960 219 Y CA -0.779 57.496 58.100 0.292 0.000 1.130 219 Y CB 1.450 40.191 38.460 0.469 0.000 1.164 219 Y HN 0.864 nan 8.280 nan 0.000 0.458 220 D N 4.506 124.751 120.400 -0.257 0.000 2.412 220 D HA 0.225 4.868 4.640 0.005 0.000 0.224 220 D C -0.766 175.378 176.300 -0.260 0.000 1.093 220 D CA -0.089 53.821 54.000 -0.149 0.000 0.850 220 D CB 0.989 41.734 40.800 -0.092 0.000 1.046 220 D HN 0.487 nan 8.370 nan 0.000 0.507 221 T N 3.863 118.442 114.554 0.042 0.000 2.884 221 T HA 0.136 4.489 4.350 0.005 0.000 0.298 221 T C 0.463 175.246 174.700 0.139 0.000 0.998 221 T CA -0.490 61.717 62.100 0.178 0.000 1.124 221 T CB 0.767 69.954 68.868 0.532 0.000 0.931 221 T HN 0.272 nan 8.240 nan 0.000 0.531 222 R N 2.102 122.644 120.500 0.070 0.000 2.351 222 R HA 0.129 4.472 4.340 0.005 0.000 0.318 222 R C -0.304 176.091 176.300 0.157 0.000 1.055 222 R CA -0.174 55.962 56.100 0.060 0.000 0.968 222 R CB -0.565 29.712 30.300 -0.039 0.000 0.974 222 R HN 0.958 nan 8.270 nan 0.000 0.439 223 C N 5.667 125.096 119.300 0.214 0.000 3.690 223 C HA -0.165 4.298 4.460 0.005 0.000 0.295 223 C C 1.352 176.553 174.990 0.352 0.000 1.283 223 C CA 0.181 59.381 59.018 0.304 0.000 2.212 223 C CB -2.903 25.079 27.740 0.403 0.000 1.407 223 C HN 1.010 nan 8.230 nan 0.000 0.595 224 F N 1.938 122.008 119.950 0.201 0.000 2.091 224 F HA -0.168 4.361 4.527 0.004 0.000 0.299 224 F C 1.905 177.818 175.800 0.189 0.000 1.103 224 F CA 2.414 60.531 58.000 0.196 0.000 1.228 224 F CB -0.008 39.095 39.000 0.171 0.000 0.984 224 F HN 0.472 nan 8.300 nan 0.000 0.477 225 D N -0.425 120.224 120.400 0.416 0.000 2.149 225 D HA -0.165 4.478 4.640 0.005 0.000 0.198 225 D C 2.426 178.801 176.300 0.126 0.000 0.990 225 D CA 1.688 55.857 54.000 0.280 0.000 0.839 225 D CB -0.513 40.451 40.800 0.273 0.000 0.948 225 D HN 0.259 nan 8.370 nan 0.000 0.460 226 S N -0.542 115.253 115.700 0.158 0.000 2.461 226 S HA -0.086 4.387 4.470 0.005 0.000 0.228 226 S C 2.021 176.593 174.600 -0.046 0.000 1.005 226 S CA 1.234 59.439 58.200 0.008 0.000 0.942 226 S CB -0.153 63.047 63.200 -0.001 0.000 0.776 226 S HN 0.520 nan 8.310 nan 0.000 0.514 227 T N -0.324 114.290 114.554 0.101 0.000 3.055 227 T HA 0.112 4.465 4.350 0.005 0.000 0.265 227 T C 0.622 175.258 174.700 -0.107 0.000 1.111 227 T CA 0.086 62.226 62.100 0.066 0.000 1.118 227 T CB -0.413 68.451 68.868 -0.006 0.000 0.909 227 T HN 0.035 nan 8.240 nan 0.000 0.501 228 V N 3.924 123.739 119.914 -0.164 0.000 2.479 228 V HA 0.331 4.454 4.120 0.005 0.000 0.281 228 V C 1.103 177.151 176.094 -0.076 0.000 1.031 228 V CA -0.256 61.965 62.300 -0.132 0.000 1.038 228 V CB 0.269 32.055 31.823 -0.062 0.000 0.981 228 V HN 0.723 nan 8.190 nan 0.000 0.478 229 T N 0.822 115.343 114.554 -0.055 0.000 2.897 229 T HA 0.324 4.677 4.350 0.005 0.000 0.278 229 T C 1.066 175.756 174.700 -0.017 0.000 0.981 229 T CA -0.248 61.827 62.100 -0.041 0.000 0.973 229 T CB 1.513 70.354 68.868 -0.045 0.000 1.092 229 T HN 0.695 nan 8.240 nan 0.000 0.543 230 E N 0.606 120.804 120.200 -0.004 0.000 2.058 230 E HA -0.318 4.035 4.350 0.005 0.000 0.194 230 E C 1.995 178.604 176.600 0.015 0.000 0.997 230 E CA 1.551 57.960 56.400 0.015 0.000 0.801 230 E CB -0.218 29.498 29.700 0.027 0.000 0.746 230 E HN 0.727 nan 8.360 nan 0.000 0.450 231 N N 0.655 119.356 118.700 0.002 0.000 2.060 231 N HA -0.231 4.512 4.740 0.005 0.000 0.195 231 N C 1.297 176.819 175.510 0.019 0.000 1.028 231 N CA 2.014 55.065 53.050 0.001 0.000 0.861 231 N CB -0.302 38.166 38.487 -0.032 0.000 1.029 231 N HN 0.201 nan 8.380 nan 0.000 0.428 232 D N 0.705 121.115 120.400 0.016 0.000 2.117 232 D HA -0.091 4.551 4.640 0.005 0.000 0.197 232 D C 2.113 178.429 176.300 0.026 0.000 0.987 232 D CA 0.819 54.842 54.000 0.039 0.000 0.829 232 D CB -0.262 40.555 40.800 0.028 0.000 0.961 232 D HN 0.463 nan 8.370 nan 0.000 0.460 233 I N 0.502 121.088 120.570 0.028 0.000 2.353 233 I HA -0.148 4.024 4.170 0.005 0.000 0.248 233 I C 2.462 178.596 176.117 0.029 0.000 1.119 233 I CA 0.685 62.010 61.300 0.041 0.000 1.417 233 I CB -0.020 38.025 38.000 0.075 0.000 1.078 233 I HN -0.129 nan 8.210 nan 0.000 0.421 234 R N 0.135 120.651 120.500 0.026 0.000 2.092 234 R HA -0.101 4.242 4.340 0.005 0.000 0.231 234 R C 2.328 178.615 176.300 -0.022 0.000 1.119 234 R CA 1.128 57.238 56.100 0.015 0.000 0.970 234 R CB -0.478 29.835 30.300 0.020 0.000 0.864 234 R HN 0.202 nan 8.270 nan 0.000 0.440 235 V N 1.509 121.412 119.914 -0.018 0.000 2.343 235 V HA -0.254 3.869 4.120 0.005 0.000 0.247 235 V C 1.975 177.982 176.094 -0.144 0.000 1.051 235 V CA 1.881 64.156 62.300 -0.043 0.000 1.036 235 V CB -0.425 31.411 31.823 0.022 0.000 0.654 235 V HN 0.353 nan 8.190 nan 0.000 0.451 236 E N -0.284 119.803 120.200 -0.188 0.000 2.058 236 E HA -0.283 4.069 4.350 0.005 0.000 0.194 236 E C 2.338 178.476 176.600 -0.770 0.000 0.997 236 E CA 1.545 57.675 56.400 -0.449 0.000 0.801 236 E CB -0.218 29.277 29.700 -0.341 0.000 0.746 236 E HN 0.620 nan 8.360 nan 0.000 0.450 237 E N 0.536 120.513 120.200 -0.371 0.000 2.085 237 E HA -0.223 4.130 4.350 0.005 0.000 0.194 237 E C 2.174 178.703 176.600 -0.118 0.000 0.994 237 E CA 1.580 57.891 56.400 -0.149 0.000 0.801 237 E CB -0.008 29.732 29.700 0.067 0.000 0.743 237 E HN 0.249 nan 8.360 nan 0.000 0.453 238 S N 0.327 115.958 115.700 -0.115 0.000 2.382 238 S HA -0.158 4.315 4.470 0.005 0.000 0.228 238 S C 2.070 176.620 174.600 -0.083 0.000 1.027 238 S CA 1.106 59.266 58.200 -0.066 0.000 0.991 238 S CB -0.558 62.611 63.200 -0.050 0.000 0.823 238 S HN 0.294 nan 8.310 nan 0.000 0.469 239 I N 0.171 120.636 120.570 -0.173 0.000 2.202 239 I HA -0.130 4.043 4.170 0.005 0.000 0.242 239 I C 2.375 178.470 176.117 -0.037 0.000 1.091 239 I CA 1.326 62.541 61.300 -0.142 0.000 1.368 239 I CB -0.574 37.302 38.000 -0.206 0.000 1.058 239 I HN 0.210 nan 8.210 nan 0.000 0.410 240 Y N 1.146 121.442 120.300 -0.006 0.000 2.165 240 Y HA -0.247 4.306 4.550 0.005 0.000 0.286 240 Y C 2.638 178.542 175.900 0.007 0.000 1.155 240 Y CA 0.800 58.900 58.100 0.000 0.000 1.164 240 Y CB -1.092 37.383 38.460 0.024 0.000 0.978 240 Y HN 0.259 nan 8.280 nan 0.000 0.513 241 Q N -1.271 118.622 119.800 0.154 0.000 2.436 241 Q HA -0.094 4.249 4.340 0.005 0.000 0.209 241 Q C 2.301 178.333 176.000 0.054 0.000 0.965 241 Q CA 0.827 56.686 55.803 0.092 0.000 0.910 241 Q CB -0.717 28.061 28.738 0.066 0.000 0.980 241 Q HN 0.530 nan 8.270 nan 0.000 0.491 242 C N 0.310 119.634 119.300 0.040 0.000 2.432 242 C HA -0.059 4.404 4.460 0.005 0.000 0.280 242 C C 1.656 176.661 174.990 0.025 0.000 1.353 242 C CA -0.592 58.439 59.018 0.020 0.000 1.766 242 C CB -0.720 27.021 27.740 0.002 0.000 1.924 242 C HN 0.423 nan 8.230 nan 0.000 0.509 243 C N 1.867 121.192 119.300 0.041 0.000 2.727 243 C HA 0.120 4.582 4.460 0.005 0.000 0.401 243 C C 0.591 175.599 174.990 0.030 0.000 1.294 243 C CA -0.191 58.847 59.018 0.033 0.000 2.134 243 C CB -0.268 27.498 27.740 0.042 0.000 2.724 243 C HN 0.511 nan 8.230 nan 0.000 0.677 244 D N 1.729 122.142 120.400 0.022 0.000 2.374 244 D HA 0.435 5.078 4.640 0.005 0.000 0.240 244 D C -0.588 175.729 176.300 0.028 0.000 1.229 244 D CA 0.277 54.290 54.000 0.022 0.000 0.895 244 D CB -0.111 40.698 40.800 0.015 0.000 1.046 244 D HN 0.390 nan 8.370 nan 0.000 0.498 245 L N 1.993 123.237 121.223 0.036 0.000 2.323 245 L HA 0.680 5.023 4.340 0.005 0.000 0.265 245 L C 0.553 177.452 176.870 0.047 0.000 1.012 245 L CA -1.486 53.382 54.840 0.046 0.000 0.820 245 L CB 1.759 43.852 42.059 0.056 0.000 1.334 245 L HN 0.302 nan 8.230 nan 0.000 0.427 246 A N 1.767 124.622 122.820 0.057 0.000 2.483 246 A HA 0.321 4.644 4.320 0.005 0.000 0.238 246 A C -1.771 175.853 177.584 0.066 0.000 1.070 246 A CA -0.830 51.244 52.037 0.062 0.000 0.770 246 A CB -0.178 18.868 19.000 0.077 0.000 1.008 246 A HN 0.636 nan 8.150 nan 0.000 0.497 247 P HA -0.187 nan 4.420 nan 0.000 0.216 247 P C 1.251 178.581 177.300 0.051 0.000 1.150 247 P CA 1.717 64.844 63.100 0.045 0.000 0.843 247 P CB 0.234 31.956 31.700 0.037 0.000 0.787 248 E N -0.797 119.457 120.200 0.090 0.000 2.106 248 E HA -0.143 4.210 4.350 0.005 0.000 0.192 248 E C 2.001 178.676 176.600 0.125 0.000 0.984 248 E CA 0.971 57.443 56.400 0.120 0.000 0.806 248 E CB -0.425 29.431 29.700 0.260 0.000 0.750 248 E HN 0.068 nan 8.360 nan 0.000 0.458 249 A N 1.278 124.203 122.820 0.174 0.000 1.877 249 A HA -0.192 4.131 4.320 0.005 0.000 0.216 249 A C 2.082 179.712 177.584 0.077 0.000 1.186 249 A CA 1.372 53.511 52.037 0.171 0.000 0.620 249 A CB -0.440 18.652 19.000 0.154 0.000 0.822 249 A HN 0.148 nan 8.150 nan 0.000 0.443 250 R N -1.062 119.472 120.500 0.057 0.000 2.091 250 R HA -0.207 4.136 4.340 0.005 0.000 0.238 250 R C 2.480 178.781 176.300 0.003 0.000 1.136 250 R CA 1.778 57.901 56.100 0.039 0.000 0.959 250 R CB -0.281 30.039 30.300 0.034 0.000 0.856 250 R HN 0.677 nan 8.270 nan 0.000 0.437 251 Q N 0.617 120.396 119.800 -0.034 0.000 2.083 251 Q HA -0.041 4.302 4.340 0.005 0.000 0.198 251 Q C 1.950 177.858 176.000 -0.154 0.000 0.969 251 Q CA 1.805 57.556 55.803 -0.088 0.000 0.838 251 Q CB -0.169 28.503 28.738 -0.110 0.000 0.900 251 Q HN 0.318 nan 8.270 nan 0.000 0.436 252 A N 0.182 122.865 122.820 -0.230 0.000 1.933 252 A HA -0.131 4.192 4.320 0.005 0.000 0.218 252 A C 2.091 179.593 177.584 -0.137 0.000 1.175 252 A CA 1.476 53.316 52.037 -0.329 0.000 0.628 252 A CB -0.695 17.975 19.000 -0.551 0.000 0.814 252 A HN 0.487 nan 8.150 nan 0.000 0.444 253 I N -0.706 119.848 120.570 -0.027 0.000 2.252 253 I HA -0.231 3.942 4.170 0.005 0.000 0.245 253 I C 2.501 178.654 176.117 0.061 0.000 1.102 253 I CA 1.720 63.058 61.300 0.063 0.000 1.385 253 I CB -0.234 37.838 38.000 0.119 0.000 1.064 253 I HN 0.368 nan 8.210 nan 0.000 0.414 254 K N 0.627 121.041 120.400 0.023 0.000 2.009 254 K HA -0.241 4.082 4.320 0.005 0.000 0.210 254 K C 2.380 178.960 176.600 -0.034 0.000 1.049 254 K CA 2.038 58.330 56.287 0.010 0.000 0.929 254 K CB -0.181 32.314 32.500 -0.008 0.000 0.714 254 K HN 0.116 nan 8.250 nan 0.000 0.440 255 S N 0.552 116.201 115.700 -0.086 0.000 2.353 255 S HA -0.116 4.357 4.470 0.005 0.000 0.222 255 S C 1.957 176.464 174.600 -0.155 0.000 1.035 255 S CA 1.370 59.497 58.200 -0.122 0.000 1.025 255 S CB -0.292 62.804 63.200 -0.173 0.000 0.902 255 S HN 0.359 nan 8.310 nan 0.000 0.440 256 L N 0.625 121.725 121.223 -0.204 0.000 2.083 256 L HA -0.100 4.243 4.340 0.005 0.000 0.209 256 L C 2.764 179.349 176.870 -0.476 0.000 1.083 256 L CA 1.506 56.108 54.840 -0.397 0.000 0.752 256 L CB -0.969 40.811 42.059 -0.465 0.000 0.899 256 L HN 0.340 nan 8.230 nan 0.000 0.433 257 T N -0.887 113.581 114.554 -0.145 0.000 2.674 257 T HA -0.163 4.190 4.350 0.005 0.000 0.265 257 T C 1.789 176.496 174.700 0.011 0.000 1.039 257 T CA 1.272 63.414 62.100 0.070 0.000 1.150 257 T CB -0.103 68.874 68.868 0.182 0.000 0.864 257 T HN 0.307 nan 8.240 nan 0.000 0.427 258 E N 0.992 121.179 120.200 -0.021 0.000 2.106 258 E HA -0.033 4.320 4.350 0.005 0.000 0.192 258 E C 2.362 178.944 176.600 -0.029 0.000 0.984 258 E CA 0.946 57.338 56.400 -0.013 0.000 0.806 258 E CB -0.115 29.573 29.700 -0.020 0.000 0.750 258 E HN 0.472 nan 8.360 nan 0.000 0.458 259 R N -0.568 119.885 120.500 -0.078 0.000 2.206 259 R HA 0.114 4.456 4.340 0.005 0.000 0.198 259 R C 1.894 178.137 176.300 -0.094 0.000 0.986 259 R CA 0.295 56.350 56.100 -0.075 0.000 1.029 259 R CB 0.258 30.503 30.300 -0.091 0.000 0.966 259 R HN 0.044 nan 8.270 nan 0.000 0.487 260 L N -2.042 119.085 121.223 -0.161 0.000 2.691 260 L HA 0.193 4.536 4.340 0.005 0.000 0.185 260 L C 1.304 178.167 176.870 -0.011 0.000 1.081 260 L CA 0.797 55.546 54.840 -0.151 0.000 0.865 260 L CB -0.238 41.643 42.059 -0.296 0.000 1.370 260 L HN -0.129 nan 8.230 nan 0.000 0.488 261 Y N 0.437 120.755 120.300 0.030 0.000 2.242 261 Y HA -0.007 4.545 4.550 0.004 0.000 0.291 261 Y C 2.531 178.443 175.900 0.019 0.000 1.137 261 Y CA 1.298 59.425 58.100 0.044 0.000 1.181 261 Y CB -0.844 37.667 38.460 0.084 0.000 0.989 261 Y HN 0.128 nan 8.280 nan 0.000 0.527 262 I N -1.000 119.660 120.570 0.150 0.000 2.493 262 I HA -0.002 4.171 4.170 0.005 0.000 0.254 262 I C 1.162 177.294 176.117 0.024 0.000 1.160 262 I CA 1.160 62.507 61.300 0.078 0.000 1.445 262 I CB -0.359 37.679 38.000 0.063 0.000 1.086 262 I HN 0.286 nan 8.210 nan 0.000 0.433 263 G N -0.789 108.005 108.800 -0.010 0.000 2.320 263 G HA2 0.478 4.441 3.960 0.005 0.000 0.297 263 G HA3 0.478 4.441 3.960 0.005 0.000 0.297 263 G C -0.997 173.753 174.900 -0.250 0.000 1.344 263 G CA -0.153 44.873 45.100 -0.123 0.000 0.851 263 G HN 0.382 nan 8.290 nan 0.000 0.567 264 G N -0.944 107.425 108.800 -0.720 0.000 2.321 264 G HA2 0.688 4.651 3.960 0.005 0.000 0.298 264 G HA3 0.688 4.651 3.960 0.005 0.000 0.298 264 G C -3.484 170.749 174.900 -1.111 0.000 1.385 264 G CA 0.079 44.682 45.100 -0.828 0.000 0.856 264 G HN 0.788 nan 8.290 nan 0.000 0.584 265 P HA 0.462 nan 4.420 nan 0.000 0.275 265 P C -0.520 176.683 177.300 -0.162 0.000 1.228 265 P CA -0.158 62.811 63.100 -0.219 0.000 0.786 265 P CB 1.138 32.857 31.700 0.031 0.000 0.927 266 L N 2.369 123.546 121.223 -0.076 0.000 2.305 266 L HA 0.449 4.792 4.340 0.005 0.000 0.284 266 L C 0.448 177.324 176.870 0.010 0.000 1.013 266 L CA -0.208 54.616 54.840 -0.026 0.000 0.819 266 L CB 1.642 43.732 42.059 0.051 0.000 1.227 266 L HN 0.268 nan 8.230 nan 0.000 0.417 267 T N 1.609 116.144 114.554 -0.031 0.000 2.829 267 T HA 0.336 4.689 4.350 0.005 0.000 0.280 267 T C -0.191 174.485 174.700 -0.039 0.000 0.999 267 T CA -0.802 61.282 62.100 -0.027 0.000 0.983 267 T CB 1.507 70.344 68.868 -0.052 0.000 0.968 267 T HN 0.647 nan 8.240 nan 0.000 0.446 268 N N 0.650 119.343 118.700 -0.011 0.000 2.364 268 N HA 0.136 4.879 4.740 0.005 0.000 0.264 268 N C 1.391 176.886 175.510 -0.025 0.000 1.263 268 N CA -0.371 52.671 53.050 -0.013 0.000 0.959 268 N CB 0.158 38.648 38.487 0.005 0.000 1.204 268 N HN 0.450 nan 8.380 nan 0.000 0.550 269 S N -1.212 114.482 115.700 -0.010 0.000 2.474 269 S HA -0.076 4.397 4.470 0.005 0.000 0.235 269 S C 1.109 175.703 174.600 -0.010 0.000 0.997 269 S CA 0.600 58.798 58.200 -0.004 0.000 0.949 269 S CB -0.405 62.808 63.200 0.021 0.000 0.766 269 S HN 0.614 nan 8.310 nan 0.000 0.517 270 K N 0.589 120.984 120.400 -0.008 0.000 2.418 270 K HA 0.216 4.539 4.320 0.005 0.000 0.195 270 K C 1.275 177.865 176.600 -0.016 0.000 1.035 270 K CA 0.450 56.732 56.287 -0.009 0.000 1.003 270 K CB -0.164 32.334 32.500 -0.003 0.000 0.793 270 K HN 0.570 nan 8.250 nan 0.000 0.494 271 G N 1.669 110.457 108.800 -0.021 0.000 2.141 271 G HA2 -0.260 3.703 3.960 0.005 0.000 0.231 271 G HA3 -0.260 3.703 3.960 0.005 0.000 0.231 271 G C -0.287 174.607 174.900 -0.011 0.000 0.984 271 G CA -0.248 44.836 45.100 -0.026 0.000 0.660 271 G HN 0.304 nan 8.290 nan 0.000 0.525 272 Q N 0.186 119.986 119.800 -0.001 0.000 2.299 272 Q HA 0.302 4.645 4.340 0.005 0.000 0.246 272 Q C 0.528 176.543 176.000 0.025 0.000 0.935 272 Q CA -0.485 55.326 55.803 0.013 0.000 0.887 272 Q CB 0.795 29.544 28.738 0.019 0.000 1.223 272 Q HN 0.399 nan 8.270 nan 0.000 0.439 273 N N 1.602 120.324 118.700 0.036 0.000 2.452 273 N HA -0.011 4.732 4.740 0.005 0.000 0.266 273 N C -0.242 175.320 175.510 0.088 0.000 1.175 273 N CA -0.324 52.760 53.050 0.056 0.000 0.945 273 N CB 0.571 39.093 38.487 0.059 0.000 1.063 273 N HN 0.607 nan 8.380 nan 0.000 0.472 274 C N 2.822 122.194 119.300 0.119 0.000 2.674 274 C HA 0.409 4.872 4.460 0.005 0.000 0.276 274 C C 1.219 176.401 174.990 0.320 0.000 1.300 274 C CA 0.523 59.666 59.018 0.207 0.000 1.732 274 C CB -0.849 27.029 27.740 0.230 0.000 2.076 274 C HN 0.956 nan 8.230 nan 0.000 0.548 275 G N -1.479 107.438 108.800 0.195 0.000 2.398 275 G HA2 0.304 4.266 3.960 0.005 0.000 0.251 275 G HA3 0.304 4.266 3.960 0.005 0.000 0.251 275 G C -2.156 172.782 174.900 0.064 0.000 1.277 275 G CA -0.365 44.800 45.100 0.109 0.000 0.927 275 G HN 0.037 nan 8.290 nan 0.000 0.477 276 Y N 0.698 120.877 120.300 -0.201 0.000 2.441 276 Y HA 0.720 5.273 4.550 0.005 0.000 0.334 276 Y C -0.037 175.724 175.900 -0.233 0.000 1.061 276 Y CA -0.815 57.187 58.100 -0.164 0.000 1.032 276 Y CB 1.899 40.275 38.460 -0.140 0.000 1.266 276 Y HN 0.704 nan 8.280 nan 0.000 0.441 277 R N 5.015 125.259 120.500 -0.427 0.000 2.368 277 R HA 0.541 4.884 4.340 0.005 0.000 0.302 277 R C -0.667 175.426 176.300 -0.346 0.000 1.002 277 R CA -0.525 55.309 56.100 -0.442 0.000 0.929 277 R CB 0.839 30.957 30.300 -0.303 0.000 1.073 277 R HN 0.907 nan 8.270 nan 0.000 0.464 278 R N 3.434 123.709 120.500 -0.374 0.000 2.690 278 R HA 0.211 4.554 4.340 0.005 0.000 0.419 278 R C -0.557 175.603 176.300 -0.235 0.000 1.090 278 R CA -0.333 55.652 56.100 -0.191 0.000 1.064 278 R CB 0.418 30.657 30.300 -0.102 0.000 1.391 278 R HN 0.785 nan 8.270 nan 0.000 0.586 279 C N -1.865 117.247 119.300 -0.313 0.000 3.321 279 C HA 0.615 5.078 4.460 0.005 0.000 0.363 279 C C -0.260 174.667 174.990 -0.106 0.000 1.705 279 C CA -1.519 57.366 59.018 -0.222 0.000 1.298 279 C CB 1.209 28.755 27.740 -0.324 0.000 2.086 279 C HN 0.359 nan 8.230 nan 0.000 0.438 280 R N 1.314 121.801 120.500 -0.021 0.000 2.502 280 R HA 0.468 4.811 4.340 0.005 0.000 0.292 280 R C 0.139 176.494 176.300 0.092 0.000 0.998 280 R CA 0.939 57.078 56.100 0.064 0.000 1.056 280 R CB -0.205 30.172 30.300 0.129 0.000 0.939 280 R HN 1.217 nan 8.270 nan 0.000 0.411 281 A N 3.738 126.625 122.820 0.112 0.000 2.409 281 A HA 0.199 4.522 4.320 0.005 0.000 0.262 281 A C 0.999 178.681 177.584 0.163 0.000 1.113 281 A CA 0.166 52.290 52.037 0.147 0.000 0.790 281 A CB 0.276 19.375 19.000 0.165 0.000 1.046 281 A HN 1.016 nan 8.150 nan 0.000 0.496 282 S N 2.013 117.824 115.700 0.185 0.000 2.489 282 S HA 0.094 4.567 4.470 0.005 0.000 0.228 282 S C 1.043 175.745 174.600 0.169 0.000 0.995 282 S CA 0.703 59.010 58.200 0.179 0.000 0.934 282 S CB 0.101 63.415 63.200 0.190 0.000 0.771 282 S HN 1.302 nan 8.310 nan 0.000 0.522 283 G N 1.756 110.677 108.800 0.201 0.000 4.757 283 G HA2 0.524 4.487 3.960 0.005 0.000 0.303 283 G HA3 0.524 4.487 3.960 0.005 0.000 0.303 283 G C -0.191 174.838 174.900 0.216 0.000 1.318 283 G CA -0.114 45.113 45.100 0.212 0.000 1.020 283 G HN 0.542 nan 8.290 nan 0.000 0.589 284 V N -2.442 117.579 119.914 0.180 0.000 3.113 284 V HA 0.608 4.731 4.120 0.005 0.000 0.316 284 V C 1.394 177.562 176.094 0.124 0.000 1.125 284 V CA -0.939 61.481 62.300 0.200 0.000 1.026 284 V CB 1.695 33.701 31.823 0.305 0.000 1.080 284 V HN 0.073 nan 8.190 nan 0.000 0.444 285 L N 2.121 123.431 121.223 0.144 0.000 2.083 285 L HA -0.045 4.298 4.340 0.005 0.000 0.209 285 L C 2.336 179.218 176.870 0.021 0.000 1.083 285 L CA 3.046 57.954 54.840 0.113 0.000 0.752 285 L CB -0.676 41.476 42.059 0.154 0.000 0.899 285 L HN 1.101 nan 8.230 nan 0.000 0.433 286 T N -5.773 108.710 114.554 -0.118 0.000 3.148 286 T HA -0.008 4.345 4.350 0.005 0.000 0.253 286 T C 1.556 176.193 174.700 -0.104 0.000 1.134 286 T CA 0.741 62.722 62.100 -0.198 0.000 1.051 286 T CB -0.740 67.835 68.868 -0.487 0.000 0.959 286 T HN 0.284 nan 8.240 nan 0.000 0.525 287 T N 1.890 116.419 114.554 -0.043 0.000 2.652 287 T HA -0.154 4.199 4.350 0.005 0.000 0.267 287 T C 2.201 176.922 174.700 0.034 0.000 1.039 287 T CA 1.793 63.907 62.100 0.023 0.000 1.153 287 T CB -0.653 68.254 68.868 0.064 0.000 0.863 287 T HN 0.548 nan 8.240 nan 0.000 0.428 288 S N -0.260 115.436 115.700 -0.007 0.000 2.345 288 S HA -0.141 4.332 4.470 0.005 0.000 0.220 288 S C 2.461 177.081 174.600 0.033 0.000 1.031 288 S CA 1.405 59.591 58.200 -0.024 0.000 0.996 288 S CB -0.947 62.126 63.200 -0.211 0.000 0.882 288 S HN 0.673 nan 8.310 nan 0.000 0.445 289 C N 1.406 120.700 119.300 -0.010 0.000 2.429 289 C HA 0.111 4.574 4.460 0.005 0.000 0.277 289 C C 2.819 177.861 174.990 0.087 0.000 1.262 289 C CA 1.099 60.132 59.018 0.025 0.000 1.733 289 C CB -1.835 25.884 27.740 -0.036 0.000 2.010 289 C HN 0.706 nan 8.230 nan 0.000 0.483 290 G N 0.672 109.532 108.800 0.100 0.000 2.446 290 G HA2 -0.247 3.716 3.960 0.005 0.000 0.217 290 G HA3 -0.247 3.716 3.960 0.005 0.000 0.217 290 G C 1.513 176.504 174.900 0.152 0.000 1.168 290 G CA 1.197 46.367 45.100 0.117 0.000 0.771 290 G HN 0.595 nan 8.290 nan 0.000 0.551 291 N N 0.296 119.090 118.700 0.157 0.000 2.120 291 N HA -0.073 4.670 4.740 0.005 0.000 0.188 291 N C 2.403 177.959 175.510 0.076 0.000 1.024 291 N CA 1.580 54.729 53.050 0.165 0.000 0.852 291 N CB -0.731 37.757 38.487 0.002 0.000 1.003 291 N HN 0.252 nan 8.380 nan 0.000 0.424 292 T N 1.690 116.303 114.554 0.099 0.000 2.708 292 T HA -0.001 4.352 4.350 0.005 0.000 0.266 292 T C 2.120 176.907 174.700 0.144 0.000 1.037 292 T CA 0.673 62.849 62.100 0.127 0.000 1.146 292 T CB -0.280 68.735 68.868 0.244 0.000 0.865 292 T HN 0.124 nan 8.240 nan 0.000 0.435 293 L N 0.588 121.876 121.223 0.109 0.000 2.017 293 L HA -0.130 4.213 4.340 0.005 0.000 0.208 293 L C 2.936 179.905 176.870 0.164 0.000 1.073 293 L CA 1.319 56.213 54.840 0.090 0.000 0.745 293 L CB -0.994 41.076 42.059 0.017 0.000 0.894 293 L HN 0.285 nan 8.230 nan 0.000 0.432 294 T N -1.467 113.203 114.554 0.193 0.000 2.821 294 T HA -0.208 4.145 4.350 0.005 0.000 0.267 294 T C 2.001 176.895 174.700 0.322 0.000 1.046 294 T CA 1.325 63.569 62.100 0.240 0.000 1.139 294 T CB -0.400 68.638 68.868 0.284 0.000 0.871 294 T HN 0.452 nan 8.240 nan 0.000 0.454 295 C N 0.664 120.196 119.300 0.388 0.000 2.429 295 C HA -0.087 4.376 4.460 0.005 0.000 0.277 295 C C 2.367 177.505 174.990 0.246 0.000 1.262 295 C CA 0.482 59.710 59.018 0.350 0.000 1.733 295 C CB -1.388 26.437 27.740 0.141 0.000 2.010 295 C HN 0.657 nan 8.230 nan 0.000 0.483 296 Y N 0.928 121.287 120.300 0.099 0.000 2.145 296 Y HA -0.140 4.413 4.550 0.005 0.000 0.286 296 Y C 2.192 178.114 175.900 0.037 0.000 1.145 296 Y CA 2.122 60.259 58.100 0.062 0.000 1.148 296 Y CB -0.541 37.940 38.460 0.035 0.000 0.981 296 Y HN 0.340 nan 8.280 nan 0.000 0.507 297 L N 1.080 122.375 121.223 0.119 0.000 1.989 297 L HA -0.210 4.133 4.340 0.005 0.000 0.211 297 L C 2.125 178.921 176.870 -0.123 0.000 1.071 297 L CA 2.058 56.860 54.840 -0.064 0.000 0.749 297 L CB -0.933 41.072 42.059 -0.091 0.000 0.890 297 L HN 0.154 nan 8.230 nan 0.000 0.431 298 K N -0.552 119.850 120.400 0.004 0.000 2.057 298 K HA -0.078 4.245 4.320 0.005 0.000 0.207 298 K C 2.071 178.704 176.600 0.056 0.000 1.049 298 K CA 1.336 57.645 56.287 0.037 0.000 0.931 298 K CB -0.412 32.191 32.500 0.171 0.000 0.714 298 K HN 0.498 nan 8.250 nan 0.000 0.440 299 A N 1.087 123.929 122.820 0.036 0.000 1.898 299 A HA -0.129 4.194 4.320 0.005 0.000 0.216 299 A C 2.215 179.831 177.584 0.053 0.000 1.181 299 A CA 1.719 53.802 52.037 0.076 0.000 0.620 299 A CB -0.485 18.619 19.000 0.172 0.000 0.819 299 A HN 0.165 nan 8.150 nan 0.000 0.442 300 S N 0.052 115.661 115.700 -0.152 0.000 2.368 300 S HA -0.054 4.419 4.470 0.005 0.000 0.225 300 S C 2.293 176.850 174.600 -0.072 0.000 1.030 300 S CA 1.208 59.288 58.200 -0.201 0.000 0.999 300 S CB -0.459 62.466 63.200 -0.458 0.000 0.844 300 S HN 0.790 nan 8.310 nan 0.000 0.459 301 A N 1.527 124.321 122.820 -0.044 0.000 1.898 301 A HA 0.156 4.479 4.320 0.005 0.000 0.216 301 A C 2.347 180.001 177.584 0.117 0.000 1.181 301 A CA 1.623 53.697 52.037 0.063 0.000 0.620 301 A CB -1.021 18.008 19.000 0.048 0.000 0.819 301 A HN 0.511 nan 8.150 nan 0.000 0.442 302 A N -1.000 121.894 122.820 0.123 0.000 1.930 302 A HA -0.141 4.182 4.320 0.005 0.000 0.217 302 A C 2.271 179.903 177.584 0.079 0.000 1.175 302 A CA 1.551 53.536 52.037 -0.086 0.000 0.627 302 A CB -1.281 17.309 19.000 -0.682 0.000 0.815 302 A HN 0.587 nan 8.150 nan 0.000 0.443 303 C N -0.750 118.698 119.300 0.248 0.000 2.401 303 C HA -0.144 4.318 4.460 0.005 0.000 0.276 303 C C 2.909 177.919 174.990 0.033 0.000 1.233 303 C CA 1.336 60.493 59.018 0.231 0.000 1.753 303 C CB -1.330 26.496 27.740 0.144 0.000 2.029 303 C HN 0.613 nan 8.230 nan 0.000 0.478 304 R N 0.847 121.283 120.500 -0.106 0.000 2.075 304 R HA -0.045 4.298 4.340 0.005 0.000 0.232 304 R C 2.437 178.451 176.300 -0.477 0.000 1.126 304 R CA 1.449 57.366 56.100 -0.304 0.000 0.963 304 R CB -0.532 29.507 30.300 -0.434 0.000 0.858 304 R HN 0.537 nan 8.270 nan 0.000 0.435 305 A N 1.487 124.028 122.820 -0.465 0.000 1.908 305 A HA -0.120 4.202 4.320 0.005 0.000 0.218 305 A C 2.278 179.820 177.584 -0.069 0.000 1.181 305 A CA 1.801 53.705 52.037 -0.220 0.000 0.627 305 A CB -0.569 18.385 19.000 -0.076 0.000 0.818 305 A HN 0.394 nan 8.150 nan 0.000 0.445 306 A N -1.842 120.969 122.820 -0.014 0.000 2.206 306 A HA 0.196 4.519 4.320 0.005 0.000 0.211 306 A C 0.938 178.534 177.584 0.021 0.000 1.158 306 A CA 0.927 52.988 52.037 0.040 0.000 0.761 306 A CB -0.182 18.903 19.000 0.142 0.000 0.801 306 A HN 0.355 nan 8.150 nan 0.000 0.473 307 K N -1.502 118.894 120.400 -0.007 0.000 3.071 307 K HA -0.170 4.153 4.320 0.005 0.000 0.265 307 K C -0.684 175.921 176.600 0.009 0.000 1.060 307 K CA 0.350 56.635 56.287 -0.003 0.000 0.767 307 K CB -2.306 30.198 32.500 0.006 0.000 1.241 307 K HN 0.360 nan 8.250 nan 0.000 0.486 308 L N 1.724 122.960 121.223 0.022 0.000 2.455 308 L HA 0.011 4.354 4.340 0.005 0.000 0.272 308 L C 1.067 177.942 176.870 0.009 0.000 1.174 308 L CA 0.923 55.778 54.840 0.024 0.000 0.869 308 L CB 0.473 42.562 42.059 0.050 0.000 1.130 308 L HN 0.045 nan 8.230 nan 0.000 0.474 309 Q N 2.960 122.760 119.800 -0.000 0.000 2.296 309 Q HA 0.120 4.463 4.340 0.005 0.000 0.257 309 Q C -0.090 175.896 176.000 -0.022 0.000 0.942 309 Q CA -0.330 55.467 55.803 -0.011 0.000 0.939 309 Q CB 0.795 29.525 28.738 -0.015 0.000 1.198 309 Q HN 0.523 nan 8.270 nan 0.000 0.429 310 D N 1.235 121.623 120.400 -0.020 0.000 2.737 310 D HA -0.183 4.460 4.640 0.005 0.000 0.238 310 D C -1.039 175.240 176.300 -0.035 0.000 1.157 310 D CA 0.204 54.187 54.000 -0.028 0.000 0.694 310 D CB -0.907 39.868 40.800 -0.043 0.000 1.021 310 D HN 0.543 nan 8.370 nan 0.000 0.420 311 C N 1.083 120.371 119.300 -0.020 0.000 2.632 311 C HA 0.416 4.879 4.460 0.005 0.000 0.415 311 C C 0.934 175.915 174.990 -0.015 0.000 1.332 311 C CA 0.044 59.047 59.018 -0.025 0.000 1.874 311 C CB 0.255 27.988 27.740 -0.012 0.000 2.596 311 C HN 0.447 nan 8.230 nan 0.000 0.590 312 T N 6.348 120.885 114.554 -0.029 0.000 2.809 312 T HA 0.474 4.827 4.350 0.005 0.000 0.284 312 T C -0.279 174.437 174.700 0.027 0.000 0.992 312 T CA -0.265 61.848 62.100 0.020 0.000 0.957 312 T CB 0.896 69.751 68.868 -0.023 0.000 0.942 312 T HN 0.533 nan 8.240 nan 0.000 0.439 313 M N 3.158 122.818 119.600 0.099 0.000 2.537 313 M HA 0.622 5.104 4.480 0.005 0.000 0.324 313 M C -1.143 175.272 176.300 0.192 0.000 1.187 313 M CA -1.115 54.236 55.300 0.085 0.000 0.993 313 M CB 1.785 34.429 32.600 0.074 0.000 1.666 313 M HN 0.319 nan 8.290 nan 0.000 0.461 314 L N 2.873 124.170 121.223 0.123 0.000 2.404 314 L HA 0.658 5.001 4.340 0.005 0.000 0.272 314 L C -1.496 175.375 176.870 0.001 0.000 0.980 314 L CA -0.478 54.422 54.840 0.100 0.000 0.836 314 L CB 1.838 43.990 42.059 0.154 0.000 1.238 314 L HN 0.487 nan 8.230 nan 0.000 0.408 315 V N 4.351 124.242 119.914 -0.038 0.000 2.531 315 V HA 0.590 4.713 4.120 0.005 0.000 0.301 315 V C -0.818 175.106 176.094 -0.284 0.000 1.034 315 V CA -0.630 61.631 62.300 -0.065 0.000 0.865 315 V CB 1.978 33.862 31.823 0.102 0.000 0.995 315 V HN 0.795 nan 8.190 nan 0.000 0.424 316 N N 3.567 122.038 118.700 -0.381 0.000 2.617 316 N HA 0.620 5.363 4.740 0.005 0.000 0.263 316 N C 0.568 175.926 175.510 -0.253 0.000 1.074 316 N CA 0.513 53.093 53.050 -0.784 0.000 0.841 316 N CB 1.788 39.659 38.487 -1.028 0.000 1.221 316 N HN 1.047 nan 8.380 nan 0.000 0.529 317 G N 2.491 111.320 108.800 0.049 0.000 2.651 317 G HA2 -0.410 3.553 3.960 0.005 0.000 0.315 317 G HA3 -0.410 3.553 3.960 0.005 0.000 0.315 317 G C 0.531 175.290 174.900 -0.236 0.000 1.258 317 G CA 0.890 46.003 45.100 0.021 0.000 1.002 317 G HN 0.648 nan 8.290 nan 0.000 0.551 318 D N 1.177 121.355 120.400 -0.370 0.000 2.349 318 D HA 0.120 4.763 4.640 0.005 0.000 0.224 318 D C 0.422 176.599 176.300 -0.205 0.000 1.029 318 D CA 0.867 54.481 54.000 -0.644 0.000 0.879 318 D CB -0.063 40.319 40.800 -0.697 0.000 0.906 318 D HN 0.420 nan 8.370 nan 0.000 0.528 319 D N 0.506 120.836 120.400 -0.118 0.000 2.232 319 D HA 0.334 4.977 4.640 0.005 0.000 0.242 319 D C -1.099 175.182 176.300 -0.030 0.000 1.093 319 D CA -0.633 53.341 54.000 -0.043 0.000 0.845 319 D CB 1.308 42.072 40.800 -0.061 0.000 1.124 319 D HN 0.029 nan 8.370 nan 0.000 0.467 320 L N 4.751 125.997 121.223 0.038 0.000 2.438 320 L HA 0.445 4.788 4.340 0.005 0.000 0.270 320 L C -1.702 175.160 176.870 -0.014 0.000 0.972 320 L CA -0.604 54.263 54.840 0.046 0.000 0.831 320 L CB 1.917 44.076 42.059 0.166 0.000 1.273 320 L HN 0.126 nan 8.230 nan 0.000 0.405 321 V N 5.308 125.171 119.914 -0.085 0.000 2.604 321 V HA 0.703 4.826 4.120 0.005 0.000 0.305 321 V C -0.710 175.207 176.094 -0.295 0.000 1.043 321 V CA -0.655 61.530 62.300 -0.190 0.000 0.888 321 V CB 2.178 33.935 31.823 -0.110 0.000 0.995 321 V HN 0.537 nan 8.190 nan 0.000 0.429 322 V N 5.809 125.354 119.914 -0.615 0.000 2.588 322 V HA 0.564 4.687 4.120 0.005 0.000 0.304 322 V C -0.494 175.346 176.094 -0.424 0.000 1.042 322 V CA -0.441 61.492 62.300 -0.612 0.000 0.877 322 V CB 1.911 33.104 31.823 -1.050 0.000 0.996 322 V HN 0.685 nan 8.190 nan 0.000 0.425 323 I N 5.086 125.542 120.570 -0.191 0.000 2.406 323 I HA 0.700 4.873 4.170 0.005 0.000 0.290 323 I C 0.024 176.077 176.117 -0.107 0.000 0.999 323 I CA -0.288 60.958 61.300 -0.089 0.000 1.124 323 I CB 1.575 39.568 38.000 -0.011 0.000 1.289 323 I HN 0.892 nan 8.210 nan 0.000 0.441 324 C N 2.565 121.804 119.300 -0.102 0.000 3.336 324 C HA 0.579 5.042 4.460 0.005 0.000 0.352 324 C C -0.535 174.382 174.990 -0.122 0.000 1.567 324 C CA -0.919 58.047 59.018 -0.087 0.000 1.328 324 C CB 1.770 29.497 27.740 -0.022 0.000 1.922 324 C HN 0.620 nan 8.230 nan 0.000 0.439 325 E N 1.687 121.834 120.200 -0.088 0.000 2.316 325 E HA 0.301 4.654 4.350 0.005 0.000 0.275 325 E C 0.008 176.583 176.600 -0.042 0.000 1.029 325 E CA 0.461 56.808 56.400 -0.088 0.000 0.871 325 E CB 1.656 31.316 29.700 -0.067 0.000 1.022 325 E HN 0.714 nan 8.360 nan 0.000 0.418 326 S N 1.466 117.152 115.700 -0.024 0.000 2.565 326 S HA 0.314 4.787 4.470 0.005 0.000 0.276 326 S C 0.339 174.954 174.600 0.025 0.000 1.326 326 S CA -0.136 58.096 58.200 0.054 0.000 1.045 326 S CB 0.644 63.932 63.200 0.148 0.000 0.918 326 S HN 0.506 nan 8.310 nan 0.000 0.505 327 A N 3.674 126.515 122.820 0.035 0.000 2.610 327 A HA 0.640 4.963 4.320 0.005 0.000 0.286 327 A C 0.977 178.567 177.584 0.009 0.000 1.306 327 A CA 0.141 52.185 52.037 0.012 0.000 0.942 327 A CB -1.189 17.816 19.000 0.009 0.000 1.112 327 A HN 1.906 nan 8.150 nan 0.000 0.527 328 G N -0.978 107.828 108.800 0.010 0.000 2.730 328 G HA2 -0.071 3.892 3.960 0.005 0.000 0.686 328 G HA3 -0.071 3.892 3.960 0.005 0.000 0.686 328 G C 0.706 175.611 174.900 0.009 0.000 1.343 328 G CA 0.205 45.289 45.100 -0.027 0.000 0.826 328 G HN 1.251 nan 8.290 nan 0.000 0.582 329 T N -2.299 112.228 114.554 -0.045 0.000 2.708 329 T HA -0.132 4.221 4.350 0.005 0.000 0.266 329 T C 2.071 176.803 174.700 0.053 0.000 1.037 329 T CA 2.232 64.347 62.100 0.024 0.000 1.146 329 T CB -0.204 68.632 68.868 -0.053 0.000 0.865 329 T HN 0.579 nan 8.240 nan 0.000 0.435 330 Q N 0.819 120.628 119.800 0.015 0.000 2.119 330 Q HA 0.039 4.382 4.340 0.005 0.000 0.201 330 Q C 2.314 178.322 176.000 0.014 0.000 0.972 330 Q CA 1.627 57.438 55.803 0.013 0.000 0.847 330 Q CB -0.513 28.226 28.738 0.001 0.000 0.903 330 Q HN 0.629 nan 8.270 nan 0.000 0.433 331 E N 1.114 121.322 120.200 0.014 0.000 2.072 331 E HA -0.130 4.223 4.350 0.005 0.000 0.190 331 E C 1.333 177.940 176.600 0.013 0.000 0.982 331 E CA 1.066 57.472 56.400 0.010 0.000 0.803 331 E CB -0.044 29.660 29.700 0.008 0.000 0.755 331 E HN 0.196 nan 8.360 nan 0.000 0.453 332 D N 0.053 120.475 120.400 0.037 0.000 2.123 332 D HA -0.184 4.459 4.640 0.005 0.000 0.196 332 D C 1.742 178.030 176.300 -0.019 0.000 0.992 332 D CA 1.588 55.605 54.000 0.030 0.000 0.833 332 D CB -0.482 40.394 40.800 0.126 0.000 0.954 332 D HN 0.307 nan 8.370 nan 0.000 0.455 333 A N 1.012 123.837 122.820 0.007 0.000 1.902 333 A HA -0.069 4.254 4.320 0.005 0.000 0.217 333 A C 2.336 179.902 177.584 -0.030 0.000 1.181 333 A CA 2.384 54.412 52.037 -0.015 0.000 0.623 333 A CB -0.772 18.234 19.000 0.010 0.000 0.818 333 A HN 0.247 nan 8.150 nan 0.000 0.443 334 A N -0.478 122.333 122.820 -0.015 0.000 1.877 334 A HA -0.075 4.248 4.320 0.005 0.000 0.216 334 A C 2.443 180.016 177.584 -0.019 0.000 1.186 334 A CA 2.102 54.131 52.037 -0.013 0.000 0.620 334 A CB -0.942 18.055 19.000 -0.005 0.000 0.822 334 A HN 0.471 nan 8.150 nan 0.000 0.443 335 S N 0.076 115.760 115.700 -0.027 0.000 2.370 335 S HA -0.110 4.362 4.470 0.005 0.000 0.226 335 S C 1.801 176.372 174.600 -0.049 0.000 1.033 335 S CA 1.464 59.647 58.200 -0.029 0.000 1.011 335 S CB -0.458 62.720 63.200 -0.036 0.000 0.852 335 S HN 0.501 nan 8.310 nan 0.000 0.457 336 L N 0.770 121.910 121.223 -0.137 0.000 2.093 336 L HA -0.056 4.287 4.340 0.005 0.000 0.208 336 L C 2.730 179.587 176.870 -0.021 0.000 1.085 336 L CA 1.135 55.845 54.840 -0.216 0.000 0.755 336 L CB -0.453 41.385 42.059 -0.368 0.000 0.904 336 L HN 0.263 nan 8.230 nan 0.000 0.435 337 R N -0.586 119.906 120.500 -0.014 0.000 2.092 337 R HA -0.109 4.234 4.340 0.005 0.000 0.231 337 R C 2.216 178.529 176.300 0.022 0.000 1.119 337 R CA 1.036 57.145 56.100 0.015 0.000 0.970 337 R CB -0.218 30.082 30.300 0.000 0.000 0.864 337 R HN 0.200 nan 8.270 nan 0.000 0.440 338 V N 0.472 120.397 119.914 0.019 0.000 2.379 338 V HA -0.211 3.912 4.120 0.005 0.000 0.245 338 V C 1.858 177.957 176.094 0.007 0.000 1.044 338 V CA 1.449 63.752 62.300 0.004 0.000 1.036 338 V CB -0.540 31.286 31.823 0.005 0.000 0.664 338 V HN 0.207 nan 8.190 nan 0.000 0.453 339 F N 1.702 121.594 119.950 -0.098 0.000 2.065 339 F HA -0.272 4.258 4.527 0.005 0.000 0.298 339 F C 2.459 178.187 175.800 -0.121 0.000 1.112 339 F CA 2.486 60.420 58.000 -0.110 0.000 1.212 339 F CB -0.599 38.328 39.000 -0.123 0.000 0.975 339 F HN 0.122 nan 8.300 nan 0.000 0.476 340 T N 0.045 114.653 114.554 0.090 0.000 2.720 340 T HA -0.213 4.139 4.350 0.005 0.000 0.268 340 T C 1.704 176.369 174.700 -0.057 0.000 1.037 340 T CA 1.802 63.958 62.100 0.093 0.000 1.144 340 T CB -0.386 68.624 68.868 0.236 0.000 0.864 340 T HN 0.411 nan 8.240 nan 0.000 0.444 341 E N 0.989 121.141 120.200 -0.079 0.000 2.077 341 E HA -0.084 4.269 4.350 0.005 0.000 0.193 341 E C 2.566 179.021 176.600 -0.241 0.000 0.989 341 E CA 1.046 57.374 56.400 -0.119 0.000 0.800 341 E CB -0.231 29.417 29.700 -0.087 0.000 0.746 341 E HN 0.494 nan 8.360 nan 0.000 0.452 342 A N 1.201 123.818 122.820 -0.338 0.000 1.877 342 A HA -0.186 4.136 4.320 0.005 0.000 0.216 342 A C 2.166 179.297 177.584 -0.755 0.000 1.186 342 A CA 1.268 52.958 52.037 -0.578 0.000 0.620 342 A CB -0.332 18.371 19.000 -0.495 0.000 0.822 342 A HN 0.114 nan 8.150 nan 0.000 0.443 343 M N -0.186 119.074 119.600 -0.567 0.000 2.108 343 M HA -0.131 4.352 4.480 0.005 0.000 0.261 343 M C 2.199 178.405 176.300 -0.156 0.000 1.066 343 M CA 2.131 57.223 55.300 -0.348 0.000 1.107 343 M CB -2.011 30.303 32.600 -0.477 0.000 1.356 343 M HN 0.460 nan 8.290 nan 0.000 0.406 344 T N 0.095 114.565 114.554 -0.141 0.000 2.746 344 T HA -0.131 4.222 4.350 0.005 0.000 0.267 344 T C 1.980 176.611 174.700 -0.115 0.000 1.039 344 T CA 1.189 63.245 62.100 -0.075 0.000 1.142 344 T CB -0.230 68.604 68.868 -0.057 0.000 0.866 344 T HN 0.378 nan 8.240 nan 0.000 0.444 345 R N -0.015 120.349 120.500 -0.226 0.000 2.120 345 R HA -0.068 4.275 4.340 0.005 0.000 0.234 345 R C 1.612 177.836 176.300 -0.127 0.000 1.123 345 R CA 1.136 57.104 56.100 -0.220 0.000 0.975 345 R CB -0.267 29.837 30.300 -0.327 0.000 0.866 345 R HN 0.444 nan 8.270 nan 0.000 0.446 346 Y N 0.004 120.237 120.300 -0.110 0.000 2.502 346 Y HA 0.120 4.672 4.550 0.005 0.000 0.295 346 Y C 0.811 176.648 175.900 -0.104 0.000 1.193 346 Y CA -0.494 57.526 58.100 -0.132 0.000 1.295 346 Y CB -0.211 38.194 38.460 -0.090 0.000 1.059 346 Y HN -0.071 nan 8.280 nan 0.000 0.514 347 S N 0.231 115.957 115.700 0.043 0.000 3.791 347 S HA -0.108 4.365 4.470 0.005 0.000 0.393 347 S C -0.032 174.581 174.600 0.021 0.000 0.936 347 S CA 0.464 58.678 58.200 0.023 0.000 1.234 347 S CB -1.366 61.836 63.200 0.002 0.000 0.891 347 S HN 0.694 nan 8.310 nan 0.000 0.519 348 A N 2.273 125.128 122.820 0.058 0.000 3.409 348 A HA 0.584 4.907 4.320 0.005 0.000 0.282 348 A C -2.282 175.422 177.584 0.200 0.000 1.064 348 A CA -0.799 51.307 52.037 0.114 0.000 0.889 348 A CB 0.935 20.045 19.000 0.183 0.000 1.251 348 A HN 0.440 nan 8.150 nan 0.000 0.538 349 P HA 0.313 nan 4.420 nan 0.000 0.272 349 P C -2.888 174.471 177.300 0.099 0.000 1.230 349 P CA -1.142 62.016 63.100 0.096 0.000 0.788 349 P CB 0.489 32.177 31.700 -0.020 0.000 0.949 350 P HA 0.110 nan 4.420 nan 0.000 0.277 350 P C 0.598 177.828 177.300 -0.117 0.000 1.240 350 P CA 0.056 63.057 63.100 -0.165 0.000 0.798 350 P CB 0.860 32.473 31.700 -0.144 0.000 0.979 351 G N 1.851 110.568 108.800 -0.139 0.000 2.583 351 G HA2 0.016 3.979 3.960 0.005 0.000 0.215 351 G HA3 0.016 3.979 3.960 0.005 0.000 0.215 351 G C -0.092 174.760 174.900 -0.079 0.000 1.481 351 G CA 0.103 45.155 45.100 -0.080 0.000 0.948 351 G HN 0.459 nan 8.290 nan 0.000 0.511 352 D N 2.176 122.530 120.400 -0.077 0.000 2.350 352 D HA 0.296 4.939 4.640 0.005 0.000 0.249 352 D C -2.099 174.157 176.300 -0.073 0.000 1.119 352 D CA -0.811 53.156 54.000 -0.056 0.000 0.886 352 D CB 1.439 42.218 40.800 -0.035 0.000 1.195 352 D HN 0.051 nan 8.370 nan 0.000 0.437 353 P HA 0.156 nan 4.420 nan 0.000 0.271 353 P C -2.443 174.860 177.300 0.005 0.000 1.216 353 P CA -1.127 61.964 63.100 -0.015 0.000 0.771 353 P CB -0.184 31.518 31.700 0.003 0.000 0.864 354 P HA 0.089 nan 4.420 nan 0.000 0.268 354 P C -0.523 176.779 177.300 0.004 0.000 1.205 354 P CA 0.347 63.498 63.100 0.086 0.000 0.771 354 P CB 0.764 32.575 31.700 0.186 0.000 0.858 355 Q N 2.893 122.711 119.800 0.030 0.000 2.340 355 Q HA 0.396 4.739 4.340 0.005 0.000 0.268 355 Q C -2.385 173.612 176.000 -0.004 0.000 1.031 355 Q CA -2.132 53.672 55.803 0.002 0.000 0.804 355 Q CB 1.873 30.625 28.738 0.022 0.000 1.286 355 Q HN 0.336 nan 8.270 nan 0.000 0.448 356 P HA 0.044 nan 4.420 nan 0.000 0.271 356 P C -0.891 176.263 177.300 -0.243 0.000 1.216 356 P CA 0.064 63.076 63.100 -0.147 0.000 0.771 356 P CB 0.781 32.404 31.700 -0.130 0.000 0.864 357 E N 2.059 122.060 120.200 -0.332 0.000 2.238 357 E HA 0.245 4.598 4.350 0.005 0.000 0.267 357 E C -0.556 175.804 176.600 -0.400 0.000 0.887 357 E CA -0.409 55.835 56.400 -0.260 0.000 0.769 357 E CB 1.475 31.137 29.700 -0.062 0.000 1.187 357 E HN 0.437 nan 8.360 nan 0.000 0.416 358 Y N -0.244 120.199 120.300 0.238 0.000 2.612 358 Y HA 0.197 4.750 4.550 0.005 0.000 0.250 358 Y C 0.135 176.264 175.900 0.383 0.000 1.175 358 Y CA -0.461 57.848 58.100 0.347 0.000 1.205 358 Y CB 1.023 39.593 38.460 0.183 0.000 1.201 358 Y HN 0.249 nan 8.280 nan 0.000 0.532 359 D N 0.435 120.964 120.400 0.214 0.000 2.620 359 D HA 0.121 4.764 4.640 0.005 0.000 0.252 359 D C 0.523 176.563 176.300 -0.433 0.000 1.207 359 D CA -0.374 53.608 54.000 -0.030 0.000 0.884 359 D CB 1.894 42.701 40.800 0.012 0.000 1.262 359 D HN 0.127 nan 8.370 nan 0.000 0.552 360 L N 4.230 124.876 121.223 -0.962 0.000 2.131 360 L HA -0.037 4.306 4.340 0.005 0.000 0.210 360 L C 1.579 178.127 176.870 -0.537 0.000 1.092 360 L CA 1.899 56.034 54.840 -1.176 0.000 0.759 360 L CB -0.270 40.906 42.059 -1.472 0.000 0.903 360 L HN 0.513 nan 8.230 nan 0.000 0.435 361 E N -0.698 119.293 120.200 -0.348 0.000 2.338 361 E HA -0.143 4.210 4.350 0.005 0.000 0.197 361 E C 1.863 178.373 176.600 -0.150 0.000 1.007 361 E CA 0.793 57.073 56.400 -0.199 0.000 0.849 361 E CB -0.130 29.499 29.700 -0.118 0.000 0.774 361 E HN 0.545 nan 8.360 nan 0.000 0.506 362 L N 0.834 121.965 121.223 -0.155 0.000 2.592 362 L HA 0.198 4.541 4.340 0.005 0.000 0.227 362 L C 0.564 177.381 176.870 -0.088 0.000 1.127 362 L CA -0.133 54.653 54.840 -0.090 0.000 0.884 362 L CB 0.236 42.264 42.059 -0.051 0.000 1.065 362 L HN 0.019 nan 8.230 nan 0.000 0.457 363 I N 0.031 120.521 120.570 -0.134 0.000 2.325 363 I HA 0.128 4.301 4.170 0.005 0.000 0.291 363 I C 0.036 176.107 176.117 -0.076 0.000 1.019 363 I CA 0.128 61.369 61.300 -0.099 0.000 1.302 363 I CB 1.334 39.256 38.000 -0.131 0.000 1.401 363 I HN -0.116 nan 8.210 nan 0.000 0.485 364 T N 5.238 119.769 114.554 -0.038 0.000 2.758 364 T HA 0.497 4.850 4.350 0.005 0.000 0.285 364 T C -0.271 174.425 174.700 -0.008 0.000 0.981 364 T CA -0.547 61.541 62.100 -0.020 0.000 0.965 364 T CB 0.921 69.783 68.868 -0.010 0.000 0.927 364 T HN 0.760 nan 8.240 nan 0.000 0.448 365 S N 0.969 116.667 115.700 -0.003 0.000 2.541 365 S HA 0.413 4.886 4.470 0.005 0.000 0.271 365 S C 0.086 174.697 174.600 0.020 0.000 1.133 365 S CA -0.832 57.368 58.200 0.000 0.000 0.876 365 S CB 0.629 63.814 63.200 -0.025 0.000 1.105 365 S HN 0.872 nan 8.310 nan 0.000 0.470 366 C N 1.833 121.144 119.300 0.019 0.000 4.268 366 C HA -0.165 4.297 4.460 0.005 0.000 0.299 366 C C 1.372 176.429 174.990 0.112 0.000 1.429 366 C CA 0.789 59.840 59.018 0.055 0.000 2.018 366 C CB -3.277 24.486 27.740 0.040 0.000 1.277 366 C HN 1.707 nan 8.230 nan 0.000 0.767 367 S N -1.667 114.083 115.700 0.084 0.000 3.380 367 S HA -0.192 4.281 4.470 0.005 0.000 0.300 367 S C 0.262 174.915 174.600 0.088 0.000 1.255 367 S CA 1.251 59.499 58.200 0.081 0.000 0.963 367 S CB -0.849 62.411 63.200 0.100 0.000 1.106 367 S HN 1.017 nan 8.310 nan 0.000 0.629 368 S N 1.616 117.376 115.700 0.100 0.000 2.632 368 S HA 0.770 5.243 4.470 0.005 0.000 0.289 368 S C -0.442 174.189 174.600 0.052 0.000 1.115 368 S CA -0.936 57.341 58.200 0.129 0.000 0.889 368 S CB 1.831 65.186 63.200 0.257 0.000 1.116 368 S HN 0.584 nan 8.310 nan 0.000 0.486 369 N N -0.697 118.022 118.700 0.032 0.000 2.416 369 N HA 0.453 5.196 4.740 0.005 0.000 0.276 369 N C -1.518 173.941 175.510 -0.084 0.000 1.261 369 N CA -0.608 52.417 53.050 -0.042 0.000 0.790 369 N CB 1.082 39.531 38.487 -0.063 0.000 1.554 369 N HN 0.328 nan 8.380 nan 0.000 0.481 370 V N 0.534 120.366 119.914 -0.136 0.000 2.614 370 V HA 0.374 4.497 4.120 0.005 0.000 0.291 370 V C 0.519 176.490 176.094 -0.205 0.000 1.049 370 V CA 0.088 62.283 62.300 -0.175 0.000 1.038 370 V CB 0.790 32.503 31.823 -0.183 0.000 0.980 370 V HN 0.844 nan 8.190 nan 0.000 0.481 371 S N 3.063 118.553 115.700 -0.350 0.000 2.732 371 S HA 0.792 5.265 4.470 0.005 0.000 0.293 371 S C -1.296 173.173 174.600 -0.218 0.000 1.159 371 S CA -0.484 57.541 58.200 -0.292 0.000 0.847 371 S CB 2.083 65.094 63.200 -0.314 0.000 1.169 371 S HN 0.627 nan 8.310 nan 0.000 0.501 372 V N 1.106 121.004 119.914 -0.028 0.000 2.735 372 V HA 0.975 5.098 4.120 0.005 0.000 0.310 372 V C -0.209 175.910 176.094 0.042 0.000 1.061 372 V CA 0.328 62.582 62.300 -0.077 0.000 0.913 372 V CB 1.113 32.757 31.823 -0.299 0.000 1.005 372 V HN 1.285 nan 8.190 nan 0.000 0.428 373 A N 4.876 127.599 122.820 -0.161 0.000 2.583 373 A HA 0.836 5.159 4.320 0.005 0.000 0.299 373 A C -1.254 175.962 177.584 -0.614 0.000 1.258 373 A CA -0.601 51.207 52.037 -0.382 0.000 0.682 373 A CB 1.659 20.215 19.000 -0.741 0.000 1.332 373 A HN 0.904 nan 8.150 nan 0.000 0.485 374 H N 0.471 119.220 119.070 -0.535 0.000 2.572 374 H HA 0.380 4.939 4.556 0.005 0.000 0.359 374 H C -1.024 174.054 175.328 -0.417 0.000 1.134 374 H CA -0.400 55.363 56.048 -0.474 0.000 1.187 374 H CB 1.885 31.309 29.762 -0.563 0.000 1.597 374 H HN 0.905 nan 8.280 nan 0.000 0.524 375 D N 1.019 121.360 120.400 -0.099 0.000 2.478 375 D HA 0.146 4.789 4.640 0.005 0.000 0.274 375 D C 1.287 177.693 176.300 0.177 0.000 1.234 375 D CA -0.358 53.650 54.000 0.013 0.000 1.069 375 D CB 0.364 41.155 40.800 -0.016 0.000 1.113 375 D HN 0.450 nan 8.370 nan 0.000 0.571 376 A N -0.178 122.726 122.820 0.139 0.000 1.940 376 A HA -0.166 4.157 4.320 0.005 0.000 0.219 376 A C 2.082 179.729 177.584 0.105 0.000 1.176 376 A CA 2.637 54.744 52.037 0.116 0.000 0.631 376 A CB -1.206 17.826 19.000 0.053 0.000 0.814 376 A HN 0.654 nan 8.150 nan 0.000 0.446 377 S N -2.123 113.625 115.700 0.080 0.000 2.561 377 S HA 0.342 4.815 4.470 0.005 0.000 0.225 377 S C 1.479 176.126 174.600 0.077 0.000 0.977 377 S CA 1.130 59.367 58.200 0.061 0.000 0.926 377 S CB -0.280 62.944 63.200 0.040 0.000 0.769 377 S HN 1.956 nan 8.310 nan 0.000 0.533 378 G N 1.154 110.026 108.800 0.119 0.000 2.175 378 G HA2 -0.298 3.665 3.960 0.005 0.000 0.244 378 G HA3 -0.298 3.665 3.960 0.005 0.000 0.244 378 G C -0.016 174.978 174.900 0.157 0.000 0.982 378 G CA 0.168 45.346 45.100 0.129 0.000 0.641 378 G HN 0.783 nan 8.290 nan 0.000 0.527 379 K N 1.010 121.449 120.400 0.064 0.000 2.382 379 K HA 0.401 4.724 4.320 0.005 0.000 0.275 379 K C 0.816 177.330 176.600 -0.144 0.000 1.009 379 K CA -0.510 55.773 56.287 -0.007 0.000 0.970 379 K CB 0.272 32.758 32.500 -0.022 0.000 0.934 379 K HN 0.319 nan 8.250 nan 0.000 0.479 380 R N 1.981 122.323 120.500 -0.264 0.000 2.537 380 R HA 0.132 4.474 4.340 0.005 0.000 0.280 380 R C -0.669 175.387 176.300 -0.407 0.000 1.058 380 R CA -0.258 55.518 56.100 -0.541 0.000 1.057 380 R CB 1.124 31.122 30.300 -0.503 0.000 0.973 380 R HN 0.384 nan 8.270 nan 0.000 0.438 381 V N 5.315 124.963 119.914 -0.445 0.000 2.525 381 V HA 0.335 4.458 4.120 0.005 0.000 0.299 381 V C -1.343 174.614 176.094 -0.227 0.000 1.034 381 V CA -0.771 61.377 62.300 -0.253 0.000 0.863 381 V CB 1.152 32.885 31.823 -0.151 0.000 0.999 381 V HN 0.604 nan 8.190 nan 0.000 0.423 382 Y N 7.632 127.933 120.300 0.000 0.000 2.346 382 Y HA 0.609 5.162 4.550 0.005 0.000 0.330 382 Y C 0.125 176.098 175.900 0.121 0.000 1.178 382 Y CA 0.349 58.460 58.100 0.018 0.000 1.331 382 Y CB 0.974 39.401 38.460 -0.055 0.000 1.253 382 Y HN 0.814 nan 8.280 nan 0.000 0.529 383 Y N 0.422 120.787 120.300 0.108 0.000 2.638 383 Y HA 0.670 5.222 4.550 0.005 0.000 0.335 383 Y C -2.229 173.734 175.900 0.105 0.000 1.155 383 Y CA -2.091 56.055 58.100 0.077 0.000 1.046 383 Y CB 0.664 39.141 38.460 0.027 0.000 1.303 383 Y HN 0.452 nan 8.280 nan 0.000 0.460 384 L N 2.084 123.351 121.223 0.073 0.000 2.289 384 L HA 0.762 5.105 4.340 0.005 0.000 0.285 384 L C -0.019 177.010 176.870 0.266 0.000 1.049 384 L CA 0.355 55.234 54.840 0.065 0.000 0.804 384 L CB 1.455 43.594 42.059 0.132 0.000 1.195 384 L HN 1.033 nan 8.230 nan 0.000 0.428 385 T N 4.277 118.946 114.554 0.192 0.000 2.716 385 T HA 0.857 5.210 4.350 0.005 0.000 0.286 385 T C -1.162 173.663 174.700 0.208 0.000 1.052 385 T CA -0.630 61.671 62.100 0.334 0.000 1.024 385 T CB 1.165 70.195 68.868 0.271 0.000 1.349 385 T HN 0.838 nan 8.240 nan 0.000 0.525 386 R N 0.483 121.036 120.500 0.089 0.000 2.733 386 R HA 0.466 4.809 4.340 0.005 0.000 0.272 386 R C -1.403 174.740 176.300 -0.260 0.000 1.029 386 R CA -1.002 55.033 56.100 -0.108 0.000 0.888 386 R CB 0.493 30.649 30.300 -0.240 0.000 1.251 386 R HN 0.545 nan 8.270 nan 0.000 0.464 387 D N 1.774 122.018 120.400 -0.260 0.000 2.487 387 D HA 0.034 4.677 4.640 0.005 0.000 0.243 387 D C -1.350 174.581 176.300 -0.614 0.000 1.154 387 D CA -1.175 52.623 54.000 -0.337 0.000 0.876 387 D CB 1.247 41.928 40.800 -0.197 0.000 1.161 387 D HN 0.346 nan 8.370 nan 0.000 0.478 388 P HA 0.009 nan 4.420 nan 0.000 0.249 388 P C 1.110 178.083 177.300 -0.545 0.000 1.229 388 P CA 0.180 62.606 63.100 -1.124 0.000 0.788 388 P CB 0.319 31.301 31.700 -1.197 0.000 1.072 389 T N -0.354 114.003 114.554 -0.328 0.000 2.674 389 T HA -0.107 4.246 4.350 0.005 0.000 0.265 389 T C 1.756 176.390 174.700 -0.109 0.000 1.039 389 T CA 2.204 64.209 62.100 -0.158 0.000 1.150 389 T CB -1.020 67.798 68.868 -0.083 0.000 0.864 389 T HN 0.188 nan 8.240 nan 0.000 0.427 390 T N 2.241 116.730 114.554 -0.108 0.000 2.737 390 T HA -0.041 4.312 4.350 0.005 0.000 0.265 390 T C -0.572 174.081 174.700 -0.079 0.000 1.038 390 T CA 1.072 63.134 62.100 -0.063 0.000 1.144 390 T CB -1.241 67.621 68.868 -0.010 0.000 0.866 390 T HN 0.323 nan 8.240 nan 0.000 0.434 391 P HA -0.035 nan 4.420 nan 0.000 0.216 391 P C 1.463 178.798 177.300 0.059 0.000 1.153 391 P CA 0.998 64.089 63.100 -0.015 0.000 0.858 391 P CB -0.198 31.451 31.700 -0.085 0.000 0.789 392 L N -1.619 119.597 121.223 -0.011 0.000 2.109 392 L HA -0.081 4.262 4.340 0.005 0.000 0.207 392 L C 2.465 179.387 176.870 0.085 0.000 1.086 392 L CA 1.276 56.146 54.840 0.051 0.000 0.760 392 L CB -1.082 40.970 42.059 -0.012 0.000 0.910 392 L HN -0.053 nan 8.230 nan 0.000 0.437 393 A N 0.380 123.232 122.820 0.054 0.000 1.898 393 A HA -0.192 4.131 4.320 0.005 0.000 0.216 393 A C 2.385 180.042 177.584 0.122 0.000 1.181 393 A CA 1.389 53.475 52.037 0.082 0.000 0.620 393 A CB -0.415 18.605 19.000 0.034 0.000 0.819 393 A HN 0.298 nan 8.150 nan 0.000 0.442 394 R N -0.540 120.004 120.500 0.074 0.000 2.092 394 R HA -0.030 4.312 4.340 0.005 0.000 0.231 394 R C 2.445 178.906 176.300 0.269 0.000 1.119 394 R CA 1.070 57.235 56.100 0.108 0.000 0.970 394 R CB -0.438 29.869 30.300 0.011 0.000 0.864 394 R HN 0.510 nan 8.270 nan 0.000 0.440 395 A N 1.291 124.297 122.820 0.309 0.000 1.933 395 A HA -0.143 4.180 4.320 0.005 0.000 0.218 395 A C 2.359 180.215 177.584 0.452 0.000 1.175 395 A CA 1.738 54.083 52.037 0.513 0.000 0.628 395 A CB -0.619 18.707 19.000 0.544 0.000 0.814 395 A HN 0.399 nan 8.150 nan 0.000 0.444 396 A N -1.449 121.538 122.820 0.278 0.000 1.902 396 A HA -0.178 4.145 4.320 0.005 0.000 0.217 396 A C 2.104 179.812 177.584 0.207 0.000 1.181 396 A CA 1.346 53.498 52.037 0.191 0.000 0.623 396 A CB -0.845 18.243 19.000 0.147 0.000 0.818 396 A HN 0.826 nan 8.150 nan 0.000 0.443 397 W N 0.949 122.305 121.300 0.092 0.000 2.358 397 W HA -0.144 4.516 4.660 0.000 0.000 0.303 397 W C 1.669 178.245 176.519 0.095 0.000 1.208 397 W CA 1.933 59.316 57.345 0.063 0.000 1.274 397 W CB -0.259 29.219 29.460 0.030 0.000 1.138 397 W HN 0.544 nan 8.180 nan 0.000 0.515 398 E N -0.855 119.613 120.200 0.448 0.000 2.347 398 E HA -0.128 4.225 4.350 0.005 0.000 0.196 398 E C 1.946 178.750 176.600 0.340 0.000 1.008 398 E CA 1.441 58.087 56.400 0.409 0.000 0.852 398 E CB -0.119 29.876 29.700 0.492 0.000 0.783 398 E HN 0.075 nan 8.360 nan 0.000 0.505 399 T N 0.284 115.016 114.554 0.297 0.000 2.867 399 T HA -0.107 4.246 4.350 0.005 0.000 0.268 399 T C 1.774 176.461 174.700 -0.022 0.000 1.057 399 T CA 1.264 63.446 62.100 0.136 0.000 1.136 399 T CB 0.034 68.993 68.868 0.152 0.000 0.874 399 T HN 0.223 nan 8.240 nan 0.000 0.466 400 A N 0.166 122.933 122.820 -0.089 0.000 2.197 400 A HA 0.327 4.650 4.320 0.005 0.000 0.210 400 A C 0.928 178.380 177.584 -0.220 0.000 1.180 400 A CA -0.025 51.899 52.037 -0.188 0.000 0.846 400 A CB 0.477 19.311 19.000 -0.276 0.000 0.884 400 A HN 0.108 nan 8.150 nan 0.000 0.487 401 R N 0.025 120.420 120.500 -0.175 0.000 2.604 401 R HA 0.357 4.700 4.340 0.005 0.000 0.281 401 R C -1.733 174.541 176.300 -0.043 0.000 1.020 401 R CA -0.519 55.519 56.100 -0.104 0.000 0.899 401 R CB 0.862 31.164 30.300 0.004 0.000 1.205 401 R HN 0.475 nan 8.270 nan 0.000 0.450 402 H N 0.720 119.865 119.070 0.125 0.000 2.690 402 H HA 0.216 4.774 4.556 0.003 0.000 0.314 402 H C 0.454 175.853 175.328 0.118 0.000 1.069 402 H CA 0.473 56.595 56.048 0.124 0.000 1.436 402 H CB 0.963 30.772 29.762 0.077 0.000 1.462 402 H HN 0.525 nan 8.280 nan 0.000 0.511 403 T N 0.569 115.259 114.554 0.226 0.000 2.908 403 T HA 0.216 4.569 4.350 0.005 0.000 0.290 403 T C -1.664 173.062 174.700 0.043 0.000 1.034 403 T CA -2.129 60.048 62.100 0.128 0.000 1.010 403 T CB 1.906 70.848 68.868 0.123 0.000 1.068 403 T HN 0.334 nan 8.240 nan 0.000 0.481 404 P HA 0.052 nan 4.420 nan 0.000 0.220 404 P C 0.009 177.279 177.300 -0.050 0.000 1.148 404 P CA 0.425 63.475 63.100 -0.083 0.000 0.803 404 P CB 0.050 31.693 31.700 -0.095 0.000 0.782 405 V N 1.514 121.404 119.914 -0.039 0.000 2.531 405 V HA 0.228 4.351 4.120 0.005 0.000 0.301 405 V C -0.046 176.003 176.094 -0.075 0.000 1.034 405 V CA -0.857 61.410 62.300 -0.056 0.000 0.865 405 V CB 1.732 33.522 31.823 -0.055 0.000 0.995 405 V HN -0.015 nan 8.190 nan 0.000 0.424 406 N N 3.061 121.667 118.700 -0.157 0.000 2.555 406 N HA 0.044 4.787 4.740 0.005 0.000 0.244 406 N C 1.439 176.719 175.510 -0.383 0.000 1.114 406 N CA 0.269 53.140 53.050 -0.300 0.000 0.963 406 N CB 1.573 39.720 38.487 -0.567 0.000 1.276 406 N HN 0.861 nan 8.380 nan 0.000 0.510 407 S N 2.417 118.019 115.700 -0.165 0.000 2.400 407 S HA -0.134 4.338 4.470 0.005 0.000 0.232 407 S C 1.835 176.392 174.600 -0.070 0.000 1.025 407 S CA 0.373 58.524 58.200 -0.082 0.000 0.993 407 S CB -0.411 62.794 63.200 0.009 0.000 0.808 407 S HN 0.797 nan 8.310 nan 0.000 0.478 408 W N 1.125 122.345 121.300 -0.133 0.000 2.363 408 W HA -0.006 4.656 4.660 0.004 0.000 0.296 408 W C 1.719 178.179 176.519 -0.099 0.000 1.212 408 W CA 0.503 57.733 57.345 -0.191 0.000 1.260 408 W CB -1.016 27.958 29.460 -0.810 0.000 1.131 408 W HN 0.378 nan 8.180 nan 0.000 0.530 409 L N 2.736 123.390 121.223 -0.948 0.000 2.095 409 L HA 0.225 4.568 4.340 0.005 0.000 0.204 409 L C 2.652 179.346 176.870 -0.295 0.000 1.080 409 L CA 2.697 57.025 54.840 -0.854 0.000 0.759 409 L CB -1.361 39.915 42.059 -1.305 0.000 0.914 409 L HN 0.028 nan 8.230 nan 0.000 0.439 410 G N -0.554 108.097 108.800 -0.249 0.000 2.418 410 G HA2 -0.298 3.665 3.960 0.005 0.000 0.217 410 G HA3 -0.298 3.665 3.960 0.005 0.000 0.217 410 G C 1.461 176.383 174.900 0.038 0.000 1.158 410 G CA 0.779 45.817 45.100 -0.102 0.000 0.771 410 G HN 0.429 nan 8.290 nan 0.000 0.545 411 N N 0.552 119.332 118.700 0.135 0.000 2.188 411 N HA -0.007 4.736 4.740 0.005 0.000 0.184 411 N C 2.251 177.922 175.510 0.269 0.000 1.018 411 N CA 0.618 53.877 53.050 0.348 0.000 0.858 411 N CB -0.186 38.572 38.487 0.452 0.000 0.989 411 N HN 0.340 nan 8.380 nan 0.000 0.426 412 I N 0.791 121.480 120.570 0.198 0.000 2.226 412 I HA -0.216 3.957 4.170 0.005 0.000 0.245 412 I C 1.985 178.168 176.117 0.110 0.000 1.100 412 I CA 0.829 62.225 61.300 0.159 0.000 1.374 412 I CB -0.120 38.044 38.000 0.273 0.000 1.057 412 I HN 0.045 nan 8.210 nan 0.000 0.413 413 I N -0.143 120.494 120.570 0.113 0.000 2.202 413 I HA -0.293 3.880 4.170 0.005 0.000 0.242 413 I C 2.450 178.683 176.117 0.193 0.000 1.091 413 I CA 1.274 62.663 61.300 0.149 0.000 1.368 413 I CB -0.168 37.901 38.000 0.115 0.000 1.058 413 I HN 0.211 nan 8.210 nan 0.000 0.410 414 M N -0.959 118.674 119.600 0.055 0.000 2.334 414 M HA -0.066 4.417 4.480 0.005 0.000 0.266 414 M C 0.970 177.099 176.300 -0.284 0.000 1.082 414 M CA 1.570 56.796 55.300 -0.123 0.000 1.141 414 M CB -0.535 31.869 32.600 -0.327 0.000 1.380 414 M HN 0.179 nan 8.290 nan 0.000 0.440 415 Y N -0.522 119.798 120.300 0.035 0.000 2.720 415 Y HA 0.472 5.025 4.550 0.004 0.000 0.268 415 Y C 1.797 177.473 175.900 -0.374 0.000 1.142 415 Y CA -0.344 57.672 58.100 -0.141 0.000 1.193 415 Y CB -0.917 37.427 38.460 -0.195 0.000 1.176 415 Y HN 0.147 nan 8.280 nan 0.000 0.542 416 A N 1.064 123.696 122.820 -0.313 0.000 1.927 416 A HA -0.179 4.144 4.320 0.005 0.000 0.220 416 A C -0.392 176.920 177.584 -0.454 0.000 1.185 416 A CA 1.759 53.565 52.037 -0.386 0.000 0.639 416 A CB -1.393 17.361 19.000 -0.411 0.000 0.820 416 A HN 0.284 nan 8.150 nan 0.000 0.451 417 P HA 0.030 nan 4.420 nan 0.000 0.237 417 P C 0.615 177.684 177.300 -0.385 0.000 1.178 417 P CA 1.160 63.998 63.100 -0.438 0.000 0.766 417 P CB -0.465 30.986 31.700 -0.415 0.000 0.876 418 T N -2.529 111.798 114.554 -0.379 0.000 2.898 418 T HA 0.111 4.464 4.350 0.005 0.000 0.301 418 T C 1.140 175.463 174.700 -0.628 0.000 1.049 418 T CA -0.662 61.175 62.100 -0.439 0.000 1.095 418 T CB 0.574 68.972 68.868 -0.784 0.000 0.976 418 T HN -0.190 nan 8.240 nan 0.000 0.539 419 L N 2.053 122.790 121.223 -0.810 0.000 2.012 419 L HA -0.013 4.330 4.340 0.005 0.000 0.210 419 L C 2.371 178.935 176.870 -0.511 0.000 1.073 419 L CA 1.773 56.107 54.840 -0.843 0.000 0.748 419 L CB -1.071 40.377 42.059 -1.019 0.000 0.891 419 L HN 0.932 nan 8.230 nan 0.000 0.431 420 W N -0.861 120.237 121.300 -0.336 0.000 2.409 420 W HA 0.088 4.750 4.660 0.005 0.000 0.299 420 W C 2.031 178.430 176.519 -0.201 0.000 1.203 420 W CA 0.777 57.963 57.345 -0.265 0.000 1.298 420 W CB -1.420 27.919 29.460 -0.202 0.000 1.127 420 W HN 0.304 nan 8.180 nan 0.000 0.528 421 A N 1.928 124.285 122.820 -0.771 0.000 1.933 421 A HA -0.147 4.176 4.320 0.005 0.000 0.218 421 A C 2.246 179.700 177.584 -0.218 0.000 1.175 421 A CA 1.883 53.637 52.037 -0.471 0.000 0.628 421 A CB -0.726 17.841 19.000 -0.721 0.000 0.814 421 A HN 0.337 nan 8.150 nan 0.000 0.444 422 R N -1.475 118.823 120.500 -0.336 0.000 2.062 422 R HA 0.093 4.436 4.340 0.005 0.000 0.226 422 R C 2.378 178.531 176.300 -0.244 0.000 1.125 422 R CA 1.397 57.339 56.100 -0.264 0.000 0.966 422 R CB -0.384 29.649 30.300 -0.445 0.000 0.861 422 R HN 0.603 nan 8.270 nan 0.000 0.433 423 M N 0.403 119.713 119.600 -0.483 0.000 2.099 423 M HA -0.113 4.370 4.480 0.005 0.000 0.262 423 M C 1.708 177.840 176.300 -0.280 0.000 1.067 423 M CA 1.852 56.865 55.300 -0.477 0.000 1.124 423 M CB 0.176 32.473 32.600 -0.504 0.000 1.353 423 M HN 0.096 nan 8.290 nan 0.000 0.410 424 I N -0.860 119.442 120.570 -0.447 0.000 2.681 424 I HA -0.138 4.035 4.170 0.005 0.000 0.247 424 I C 2.054 178.039 176.117 -0.221 0.000 1.091 424 I CA 0.360 61.187 61.300 -0.787 0.000 1.442 424 I CB -0.298 37.261 38.000 -0.735 0.000 1.219 424 I HN 0.214 nan 8.210 nan 0.000 0.451 425 L N 0.117 121.386 121.223 0.077 0.000 2.027 425 L HA -0.164 4.179 4.340 0.005 0.000 0.206 425 L C 2.647 179.822 176.870 0.509 0.000 1.074 425 L CA 1.528 56.600 54.840 0.388 0.000 0.745 425 L CB -0.416 41.913 42.059 0.449 0.000 0.898 425 L HN 0.265 nan 8.230 nan 0.000 0.433 426 M N -0.864 119.002 119.600 0.443 0.000 2.086 426 M HA -0.173 4.310 4.480 0.005 0.000 0.261 426 M C 2.324 179.107 176.300 0.804 0.000 1.067 426 M CA 1.972 57.643 55.300 0.617 0.000 1.116 426 M CB -0.635 32.173 32.600 0.346 0.000 1.348 426 M HN 0.235 nan 8.290 nan 0.000 0.407 427 T N -1.236 113.753 114.554 0.724 0.000 2.652 427 T HA -0.231 4.121 4.350 0.005 0.000 0.267 427 T C 1.686 176.653 174.700 0.446 0.000 1.039 427 T CA 1.965 64.442 62.100 0.628 0.000 1.153 427 T CB -0.551 68.722 68.868 0.675 0.000 0.863 427 T HN 0.453 nan 8.240 nan 0.000 0.428 428 H N 0.341 119.569 119.070 0.263 0.000 2.293 428 H HA 0.008 4.566 4.556 0.004 0.000 0.300 428 H C 1.800 176.978 175.328 -0.250 0.000 1.082 428 H CA 1.546 57.615 56.048 0.035 0.000 1.308 428 H CB -0.493 29.183 29.762 -0.144 0.000 1.375 428 H HN 0.341 nan 8.280 nan 0.000 0.495 429 F N -1.062 118.827 119.950 -0.102 0.000 2.206 429 F HA -0.009 4.520 4.527 0.004 0.000 0.298 429 F C 2.032 177.634 175.800 -0.330 0.000 1.090 429 F CA 0.590 58.282 58.000 -0.514 0.000 1.323 429 F CB -0.621 37.658 39.000 -1.202 0.000 1.028 429 F HN 0.135 nan 8.300 nan 0.000 0.492 430 F N -0.373 119.644 119.950 0.111 0.000 2.216 430 F HA -0.216 4.314 4.527 0.006 0.000 0.300 430 F C 2.765 178.579 175.800 0.023 0.000 1.085 430 F CA 1.570 59.658 58.000 0.145 0.000 1.326 430 F CB -0.980 38.219 39.000 0.331 0.000 1.027 430 F HN -0.080 nan 8.300 nan 0.000 0.497 431 S N 0.426 116.186 115.700 0.099 0.000 2.359 431 S HA -0.196 4.277 4.470 0.005 0.000 0.224 431 S C 2.129 176.680 174.600 -0.082 0.000 1.035 431 S CA 1.578 59.767 58.200 -0.018 0.000 1.018 431 S CB -0.473 62.696 63.200 -0.053 0.000 0.876 431 S HN 0.335 nan 8.310 nan 0.000 0.448 432 I N 1.179 121.636 120.570 -0.189 0.000 2.202 432 I HA -0.160 4.013 4.170 0.005 0.000 0.242 432 I C 2.260 178.329 176.117 -0.079 0.000 1.091 432 I CA 1.070 62.260 61.300 -0.183 0.000 1.368 432 I CB -0.363 37.456 38.000 -0.302 0.000 1.058 432 I HN 0.311 nan 8.210 nan 0.000 0.410 433 L N 0.130 121.309 121.223 -0.074 0.000 2.046 433 L HA -0.237 4.106 4.340 0.005 0.000 0.208 433 L C 2.575 179.454 176.870 0.015 0.000 1.077 433 L CA 1.331 56.155 54.840 -0.027 0.000 0.747 433 L CB -0.569 41.431 42.059 -0.097 0.000 0.896 433 L HN 0.283 nan 8.230 nan 0.000 0.432 434 L N -0.197 121.047 121.223 0.035 0.000 1.989 434 L HA -0.236 4.107 4.340 0.005 0.000 0.211 434 L C 2.884 179.767 176.870 0.022 0.000 1.071 434 L CA 1.471 56.341 54.840 0.050 0.000 0.749 434 L CB -0.648 41.445 42.059 0.057 0.000 0.890 434 L HN 0.247 nan 8.230 nan 0.000 0.431 435 A N -1.159 121.661 122.820 0.000 0.000 1.978 435 A HA -0.199 4.124 4.320 0.005 0.000 0.220 435 A C 2.011 179.597 177.584 0.004 0.000 1.170 435 A CA 1.371 53.404 52.037 -0.007 0.000 0.636 435 A CB -0.259 18.724 19.000 -0.027 0.000 0.810 435 A HN 0.460 nan 8.150 nan 0.000 0.448 436 Q N -0.958 118.849 119.800 0.012 0.000 2.280 436 Q HA 0.126 4.469 4.340 0.005 0.000 0.201 436 Q C -0.443 175.576 176.000 0.032 0.000 0.890 436 Q CA 0.240 56.059 55.803 0.026 0.000 0.947 436 Q CB 0.118 28.882 28.738 0.044 0.000 1.081 436 Q HN 0.770 nan 8.270 nan 0.000 0.502 437 E N 0.761 120.980 120.200 0.032 0.000 2.297 437 E HA -0.241 4.112 4.350 0.005 0.000 0.228 437 E C -0.208 176.418 176.600 0.043 0.000 1.213 437 E CA 0.296 56.718 56.400 0.037 0.000 0.712 437 E CB -0.727 28.992 29.700 0.031 0.000 1.202 437 E HN 0.412 nan 8.360 nan 0.000 0.376 438 Q N -0.464 119.365 119.800 0.049 0.000 2.155 438 Q HA 0.090 4.433 4.340 0.005 0.000 0.220 438 Q C 1.198 177.235 176.000 0.062 0.000 0.819 438 Q CA -0.497 55.341 55.803 0.057 0.000 1.032 438 Q CB 0.508 29.288 28.738 0.070 0.000 1.151 438 Q HN 0.208 nan 8.270 nan 0.000 0.487 439 L N 1.247 122.508 121.223 0.064 0.000 2.079 439 L HA -0.179 4.164 4.340 0.005 0.000 0.210 439 L C 1.817 178.739 176.870 0.088 0.000 1.081 439 L CA 1.925 56.813 54.840 0.080 0.000 0.752 439 L CB -0.398 41.734 42.059 0.122 0.000 0.896 439 L HN 0.304 nan 8.230 nan 0.000 0.433 440 E N -0.826 119.420 120.200 0.076 0.000 2.489 440 E HA -0.060 4.293 4.350 0.005 0.000 0.193 440 E C 0.744 177.383 176.600 0.065 0.000 1.057 440 E CA -0.132 56.310 56.400 0.070 0.000 0.866 440 E CB 0.249 29.984 29.700 0.058 0.000 0.916 440 E HN 0.294 nan 8.360 nan 0.000 0.500 441 K N 1.926 122.365 120.400 0.066 0.000 2.349 441 K HA 0.268 4.591 4.320 0.005 0.000 0.288 441 K C -0.470 176.174 176.600 0.072 0.000 1.058 441 K CA -0.270 56.054 56.287 0.063 0.000 0.953 441 K CB 0.756 33.291 32.500 0.058 0.000 0.997 441 K HN -0.111 nan 8.250 nan 0.000 0.477 442 A N 5.385 128.247 122.820 0.070 0.000 2.477 442 A HA 0.308 4.631 4.320 0.005 0.000 0.246 442 A C -0.502 177.127 177.584 0.075 0.000 1.078 442 A CA -0.214 51.869 52.037 0.077 0.000 0.770 442 A CB 0.048 19.101 19.000 0.087 0.000 1.011 442 A HN 0.764 nan 8.150 nan 0.000 0.494 443 L N 1.827 123.083 121.223 0.055 0.000 2.341 443 L HA 0.425 4.768 4.340 0.005 0.000 0.267 443 L C -0.752 176.125 176.870 0.012 0.000 1.009 443 L CA -1.088 53.768 54.840 0.027 0.000 0.819 443 L CB 1.963 44.010 42.059 -0.020 0.000 1.323 443 L HN 0.564 nan 8.230 nan 0.000 0.425 444 D N 1.019 121.427 120.400 0.013 0.000 2.210 444 D HA 0.468 5.111 4.640 0.005 0.000 0.249 444 D C -0.484 175.775 176.300 -0.069 0.000 1.078 444 D CA -0.061 53.955 54.000 0.027 0.000 0.875 444 D CB 1.705 42.551 40.800 0.076 0.000 1.175 444 D HN 0.603 nan 8.370 nan 0.000 0.440 445 C N 0.493 119.753 119.300 -0.065 0.000 3.285 445 C HA 0.693 5.156 4.460 0.005 0.000 0.320 445 C C -0.950 174.010 174.990 -0.049 0.000 1.411 445 C CA -0.829 58.119 59.018 -0.117 0.000 1.429 445 C CB 1.472 29.087 27.740 -0.209 0.000 1.812 445 C HN 0.503 nan 8.230 nan 0.000 0.454 446 Q N 0.379 120.145 119.800 -0.058 0.000 2.340 446 Q HA 0.735 5.078 4.340 0.005 0.000 0.268 446 Q C -1.654 174.322 176.000 -0.040 0.000 1.031 446 Q CA -0.354 55.444 55.803 -0.009 0.000 0.804 446 Q CB 2.263 31.002 28.738 0.001 0.000 1.286 446 Q HN 0.662 nan 8.270 nan 0.000 0.448 447 I N 2.727 123.280 120.570 -0.030 0.000 2.439 447 I HA 0.197 4.370 4.170 0.005 0.000 0.285 447 I C -1.009 175.129 176.117 0.036 0.000 1.021 447 I CA -0.364 60.828 61.300 -0.179 0.000 1.091 447 I CB 1.078 38.669 38.000 -0.683 0.000 1.242 447 I HN 0.545 nan 8.210 nan 0.000 0.439 448 Y N 5.425 125.757 120.300 0.053 0.000 3.305 448 Y HA -0.218 4.335 4.550 0.004 0.000 0.212 448 Y C 1.551 177.411 175.900 -0.067 0.000 1.248 448 Y CA 1.002 59.121 58.100 0.032 0.000 1.359 448 Y CB -1.889 36.597 38.460 0.044 0.000 1.407 448 Y HN 0.986 nan 8.280 nan 0.000 0.572 449 G N -2.149 106.736 108.800 0.142 0.000 2.284 449 G HA2 -0.053 3.910 3.960 0.005 0.000 0.247 449 G HA3 -0.053 3.910 3.960 0.005 0.000 0.247 449 G C 0.507 175.452 174.900 0.074 0.000 1.012 449 G CA 0.207 45.355 45.100 0.081 0.000 0.618 449 G HN 1.583 nan 8.290 nan 0.000 0.521 450 A N -0.352 122.527 122.820 0.097 0.000 2.316 450 A HA 0.621 4.943 4.320 0.005 0.000 0.284 450 A C 0.718 178.214 177.584 -0.147 0.000 1.115 450 A CA 0.506 52.495 52.037 -0.080 0.000 0.812 450 A CB 0.835 19.728 19.000 -0.178 0.000 1.064 450 A HN 1.582 nan 8.150 nan 0.000 0.489 451 C N 2.625 121.761 119.300 -0.273 0.000 2.369 451 C HA 0.743 5.206 4.460 0.005 0.000 0.358 451 C C -1.004 173.680 174.990 -0.510 0.000 1.274 451 C CA -0.427 58.478 59.018 -0.188 0.000 1.935 451 C CB -1.325 26.415 27.740 0.001 0.000 2.431 451 C HN 0.644 nan 8.230 nan 0.000 0.545 452 Y N 2.932 123.085 120.300 -0.244 0.000 2.462 452 Y HA 0.453 5.006 4.550 0.005 0.000 0.346 452 Y C 0.409 176.267 175.900 -0.070 0.000 0.976 452 Y CA -0.335 57.641 58.100 -0.208 0.000 1.044 452 Y CB 1.849 40.088 38.460 -0.368 0.000 1.230 452 Y HN 0.614 nan 8.280 nan 0.000 0.455 453 S N 3.949 119.771 115.700 0.204 0.000 2.438 453 S HA 0.712 5.185 4.470 0.005 0.000 0.293 453 S C -0.897 173.787 174.600 0.141 0.000 1.141 453 S CA -0.318 58.003 58.200 0.202 0.000 1.080 453 S CB -0.266 63.115 63.200 0.303 0.000 0.978 453 S HN 0.538 nan 8.310 nan 0.000 0.479 454 I N 3.856 124.484 120.570 0.097 0.000 2.534 454 I HA 0.314 4.487 4.170 0.005 0.000 0.288 454 I C -0.217 175.943 176.117 0.072 0.000 1.077 454 I CA -0.576 60.779 61.300 0.091 0.000 1.051 454 I CB 2.195 40.238 38.000 0.072 0.000 1.234 454 I HN 0.562 nan 8.210 nan 0.000 0.425 455 E N 7.256 127.507 120.200 0.085 0.000 2.180 455 E HA 0.154 4.507 4.350 0.005 0.000 0.283 455 E C -1.697 174.971 176.600 0.113 0.000 1.061 455 E CA -1.564 54.889 56.400 0.088 0.000 0.861 455 E CB 1.303 31.051 29.700 0.080 0.000 1.056 455 E HN 0.313 nan 8.360 nan 0.000 0.407 456 P HA -0.216 nan 4.420 nan 0.000 0.217 456 P C 1.064 178.537 177.300 0.287 0.000 1.151 456 P CA 1.213 64.419 63.100 0.176 0.000 0.849 456 P CB 0.194 31.936 31.700 0.070 0.000 0.787 457 L N -0.922 120.438 121.223 0.230 0.000 2.265 457 L HA -0.148 4.195 4.340 0.005 0.000 0.215 457 L C 1.439 178.406 176.870 0.160 0.000 1.117 457 L CA 1.189 56.168 54.840 0.231 0.000 0.782 457 L CB -0.767 41.389 42.059 0.161 0.000 0.914 457 L HN -0.021 nan 8.230 nan 0.000 0.441 458 D N -0.276 120.204 120.400 0.133 0.000 2.349 458 D HA -0.017 4.626 4.640 0.005 0.000 0.224 458 D C 2.261 178.623 176.300 0.103 0.000 1.029 458 D CA 0.391 54.441 54.000 0.084 0.000 0.879 458 D CB 0.222 41.057 40.800 0.059 0.000 0.906 458 D HN 0.311 nan 8.370 nan 0.000 0.528 459 L N 0.937 122.270 121.223 0.183 0.000 2.042 459 L HA -0.160 4.183 4.340 0.005 0.000 0.210 459 L C -0.477 176.498 176.870 0.176 0.000 1.076 459 L CA 1.488 56.455 54.840 0.212 0.000 0.749 459 L CB -1.377 40.887 42.059 0.341 0.000 0.893 459 L HN 0.060 nan 8.230 nan 0.000 0.432 460 P HA -0.180 nan 4.420 nan 0.000 0.215 460 P C 1.333 178.683 177.300 0.084 0.000 1.153 460 P CA 1.248 64.394 63.100 0.078 0.000 0.853 460 P CB 0.066 31.629 31.700 -0.229 0.000 0.788 461 Q N -0.926 118.866 119.800 -0.014 0.000 2.123 461 Q HA -0.043 4.300 4.340 0.005 0.000 0.199 461 Q C 2.186 178.174 176.000 -0.020 0.000 0.966 461 Q CA 1.095 56.873 55.803 -0.041 0.000 0.845 461 Q CB -0.768 27.927 28.738 -0.072 0.000 0.907 461 Q HN 0.241 nan 8.270 nan 0.000 0.439 462 I N 0.096 120.664 120.570 -0.004 0.000 2.179 462 I HA -0.281 3.892 4.170 0.005 0.000 0.242 462 I C 1.987 178.120 176.117 0.026 0.000 1.088 462 I CA 1.193 62.467 61.300 -0.043 0.000 1.357 462 I CB -0.224 37.789 38.000 0.021 0.000 1.051 462 I HN 0.198 nan 8.210 nan 0.000 0.409 463 I N 0.443 121.092 120.570 0.132 0.000 2.179 463 I HA -0.304 3.869 4.170 0.005 0.000 0.242 463 I C 2.655 178.826 176.117 0.090 0.000 1.088 463 I CA 1.500 62.901 61.300 0.168 0.000 1.357 463 I CB -0.405 37.687 38.000 0.153 0.000 1.051 463 I HN 0.287 nan 8.210 nan 0.000 0.409 464 E N 1.060 121.351 120.200 0.152 0.000 2.085 464 E HA -0.325 4.028 4.350 0.005 0.000 0.194 464 E C 2.299 178.914 176.600 0.024 0.000 0.994 464 E CA 1.495 57.971 56.400 0.126 0.000 0.801 464 E CB 0.020 29.828 29.700 0.181 0.000 0.743 464 E HN 0.177 nan 8.360 nan 0.000 0.453 465 R N 0.390 120.879 120.500 -0.019 0.000 2.075 465 R HA -0.045 4.298 4.340 0.005 0.000 0.232 465 R C 2.284 178.520 176.300 -0.107 0.000 1.126 465 R CA 1.286 57.340 56.100 -0.076 0.000 0.963 465 R CB -0.313 29.906 30.300 -0.135 0.000 0.858 465 R HN 0.266 nan 8.270 nan 0.000 0.435 466 L N -1.361 119.779 121.223 -0.138 0.000 2.162 466 L HA -0.031 4.312 4.340 0.005 0.000 0.205 466 L C 1.741 178.358 176.870 -0.421 0.000 1.086 466 L CA 0.964 55.628 54.840 -0.293 0.000 0.778 466 L CB -0.297 41.535 42.059 -0.378 0.000 0.928 466 L HN 0.370 nan 8.230 nan 0.000 0.446 467 H N -1.055 117.954 119.070 -0.101 0.000 3.058 467 H HA 0.285 4.844 4.556 0.005 0.000 0.258 467 H C 0.953 176.210 175.328 -0.119 0.000 1.015 467 H CA 0.774 56.749 56.048 -0.122 0.000 1.210 467 H CB 1.115 30.772 29.762 -0.174 0.000 1.481 467 H HN 0.279 nan 8.280 nan 0.000 0.492 468 G N 1.075 109.877 108.800 0.003 0.000 2.781 468 G HA2 -0.234 3.728 3.960 0.005 0.000 0.683 468 G HA3 -0.234 3.728 3.960 0.005 0.000 0.683 468 G C 0.680 175.559 174.900 -0.034 0.000 1.390 468 G CA -0.133 44.968 45.100 0.001 0.000 0.850 468 G HN 0.216 nan 8.290 nan 0.000 0.557 469 L N 1.034 122.296 121.223 0.065 0.000 2.275 469 L HA -0.085 4.258 4.340 0.005 0.000 0.215 469 L C 3.192 180.100 176.870 0.063 0.000 1.119 469 L CA 2.007 56.956 54.840 0.181 0.000 0.790 469 L CB -0.565 41.637 42.059 0.239 0.000 0.919 469 L HN 0.894 nan 8.230 nan 0.000 0.443 470 S N 0.255 115.944 115.700 -0.018 0.000 2.419 470 S HA -0.202 4.271 4.470 0.005 0.000 0.235 470 S C 2.155 176.666 174.600 -0.148 0.000 1.019 470 S CA 0.870 59.039 58.200 -0.051 0.000 0.982 470 S CB -0.418 62.747 63.200 -0.059 0.000 0.789 470 S HN 0.379 nan 8.310 nan 0.000 0.490 471 A N 0.773 123.413 122.820 -0.299 0.000 2.076 471 A HA 0.112 4.435 4.320 0.005 0.000 0.220 471 A C 1.500 178.821 177.584 -0.439 0.000 1.160 471 A CA 1.109 52.868 52.037 -0.464 0.000 0.653 471 A CB -0.871 17.743 19.000 -0.645 0.000 0.801 471 A HN 0.610 nan 8.150 nan 0.000 0.455 472 F N -0.249 119.703 119.950 0.003 0.000 2.765 472 F HA 0.151 4.681 4.527 0.005 0.000 0.302 472 F C 1.572 177.398 175.800 0.042 0.000 1.111 472 F CA 0.628 58.649 58.000 0.034 0.000 1.359 472 F CB 0.144 39.183 39.000 0.064 0.000 1.097 472 F HN 0.153 nan 8.300 nan 0.000 0.577 473 S N -1.161 114.615 115.700 0.128 0.000 2.733 473 S HA 0.294 4.767 4.470 0.005 0.000 0.247 473 S C 0.341 175.003 174.600 0.103 0.000 1.043 473 S CA -0.331 57.939 58.200 0.116 0.000 1.066 473 S CB 0.123 63.383 63.200 0.099 0.000 1.045 473 S HN 0.026 nan 8.310 nan 0.000 0.586 474 L N 3.684 124.885 121.223 -0.037 0.000 2.485 474 L HA 0.313 4.656 4.340 0.005 0.000 0.275 474 L C 0.539 177.317 176.870 -0.154 0.000 1.207 474 L CA 0.465 55.171 54.840 -0.223 0.000 0.855 474 L CB -0.076 41.683 42.059 -0.500 0.000 1.114 474 L HN 0.594 nan 8.230 nan 0.000 0.485 475 H N -1.584 117.231 119.070 -0.424 0.000 2.902 475 H HA 0.329 4.888 4.556 0.005 0.000 0.297 475 H C -0.273 174.890 175.328 -0.275 0.000 1.406 475 H CA -0.785 55.099 56.048 -0.274 0.000 1.134 475 H CB 0.940 30.674 29.762 -0.048 0.000 1.833 475 H HN 0.373 nan 8.280 nan 0.000 0.527 476 S N -0.439 115.196 115.700 -0.108 0.000 3.608 476 S HA -0.238 4.235 4.470 0.005 0.000 0.382 476 S C -0.591 173.980 174.600 -0.049 0.000 0.945 476 S CA 0.513 58.665 58.200 -0.080 0.000 1.256 476 S CB -2.363 60.680 63.200 -0.262 0.000 0.913 476 S HN 0.499 nan 8.310 nan 0.000 0.518 477 Y N 1.761 122.079 120.300 0.030 0.000 2.385 477 Y HA 0.286 4.839 4.550 0.005 0.000 0.346 477 Y C 1.468 177.412 175.900 0.073 0.000 1.270 477 Y CA 0.416 58.551 58.100 0.058 0.000 1.472 477 Y CB 0.396 38.888 38.460 0.053 0.000 1.354 477 Y HN 0.532 nan 8.280 nan 0.000 0.611 478 S N 1.032 116.882 115.700 0.251 0.000 2.593 478 S HA 0.160 4.633 4.470 0.005 0.000 0.269 478 S C -2.048 172.627 174.600 0.125 0.000 1.334 478 S CA -1.113 57.174 58.200 0.144 0.000 1.015 478 S CB 1.227 64.491 63.200 0.107 0.000 0.912 478 S HN 0.424 nan 8.310 nan 0.000 0.541 479 P HA 0.048 nan 4.420 nan 0.000 0.217 479 P C 1.738 179.074 177.300 0.060 0.000 1.150 479 P CA 1.512 64.654 63.100 0.069 0.000 0.832 479 P CB -0.498 31.233 31.700 0.052 0.000 0.787 480 G N 0.117 108.949 108.800 0.054 0.000 2.440 480 G HA2 -0.290 3.673 3.960 0.005 0.000 0.218 480 G HA3 -0.290 3.673 3.960 0.005 0.000 0.218 480 G C 1.685 176.613 174.900 0.046 0.000 1.154 480 G CA 0.943 46.067 45.100 0.040 0.000 0.767 480 G HN 0.263 nan 8.290 nan 0.000 0.552 481 E N 0.514 120.759 120.200 0.075 0.000 2.072 481 E HA -0.030 4.323 4.350 0.005 0.000 0.191 481 E C 2.431 179.070 176.600 0.064 0.000 0.985 481 E CA 0.702 57.157 56.400 0.091 0.000 0.801 481 E CB -0.349 29.457 29.700 0.178 0.000 0.750 481 E HN 0.505 nan 8.360 nan 0.000 0.452 482 I N 0.761 121.375 120.570 0.073 0.000 2.179 482 I HA -0.300 3.873 4.170 0.005 0.000 0.242 482 I C 1.933 178.069 176.117 0.032 0.000 1.088 482 I CA 1.114 62.443 61.300 0.049 0.000 1.357 482 I CB -0.434 37.610 38.000 0.073 0.000 1.051 482 I HN 0.157 nan 8.210 nan 0.000 0.409 483 N N 0.726 119.447 118.700 0.035 0.000 2.061 483 N HA -0.246 4.497 4.740 0.005 0.000 0.193 483 N C 1.891 177.407 175.510 0.010 0.000 1.030 483 N CA 1.401 54.465 53.050 0.023 0.000 0.856 483 N CB -0.483 38.019 38.487 0.024 0.000 1.023 483 N HN 0.325 nan 8.380 nan 0.000 0.424 484 R N 0.649 121.150 120.500 0.003 0.000 2.066 484 R HA -0.016 4.327 4.340 0.005 0.000 0.232 484 R C 1.925 178.201 176.300 -0.041 0.000 1.131 484 R CA 0.936 57.023 56.100 -0.022 0.000 0.955 484 R CB -0.180 30.101 30.300 -0.032 0.000 0.851 484 R HN -0.016 nan 8.270 nan 0.000 0.432 485 V N 1.106 121.002 119.914 -0.029 0.000 2.295 485 V HA -0.226 3.897 4.120 0.005 0.000 0.246 485 V C 2.491 178.573 176.094 -0.019 0.000 1.049 485 V CA 1.943 64.220 62.300 -0.038 0.000 1.024 485 V CB -0.818 31.001 31.823 -0.007 0.000 0.648 485 V HN 0.564 nan 8.190 nan 0.000 0.447 486 A N -0.277 122.544 122.820 0.001 0.000 1.892 486 A HA -0.289 4.034 4.320 0.005 0.000 0.218 486 A C 2.593 180.186 177.584 0.015 0.000 1.188 486 A CA 2.544 54.591 52.037 0.017 0.000 0.631 486 A CB -0.971 18.044 19.000 0.025 0.000 0.822 486 A HN 0.535 nan 8.150 nan 0.000 0.447 487 S N -1.367 114.337 115.700 0.007 0.000 2.382 487 S HA -0.213 4.260 4.470 0.005 0.000 0.228 487 S C 2.066 176.669 174.600 0.005 0.000 1.027 487 S CA 1.676 59.881 58.200 0.008 0.000 0.991 487 S CB -1.010 62.191 63.200 0.002 0.000 0.823 487 S HN 0.755 nan 8.310 nan 0.000 0.469 488 C N 1.223 120.512 119.300 -0.019 0.000 2.453 488 C HA 0.132 4.595 4.460 0.005 0.000 0.277 488 C C 2.540 177.528 174.990 -0.004 0.000 1.262 488 C CA 0.781 59.780 59.018 -0.031 0.000 1.718 488 C CB -1.697 25.986 27.740 -0.095 0.000 2.031 488 C HN 0.701 nan 8.230 nan 0.000 0.480 489 L N 0.431 121.657 121.223 0.004 0.000 2.083 489 L HA -0.124 4.219 4.340 0.005 0.000 0.209 489 L C 3.004 179.893 176.870 0.033 0.000 1.083 489 L CA 1.636 56.493 54.840 0.028 0.000 0.752 489 L CB -0.874 41.219 42.059 0.056 0.000 0.899 489 L HN 0.377 nan 8.230 nan 0.000 0.433 490 R N 0.404 120.930 120.500 0.043 0.000 2.081 490 R HA -0.185 4.158 4.340 0.005 0.000 0.235 490 R C 2.346 178.717 176.300 0.119 0.000 1.131 490 R CA 1.377 57.517 56.100 0.067 0.000 0.960 490 R CB -0.283 30.054 30.300 0.061 0.000 0.856 490 R HN 0.296 nan 8.270 nan 0.000 0.436 491 K N 0.560 121.020 120.400 0.100 0.000 2.032 491 K HA -0.155 4.168 4.320 0.005 0.000 0.209 491 K C 1.608 178.358 176.600 0.251 0.000 1.048 491 K CA 1.270 57.640 56.287 0.139 0.000 0.927 491 K CB 0.064 32.609 32.500 0.075 0.000 0.712 491 K HN 0.005 nan 8.250 nan 0.000 0.441 492 L N -0.071 121.227 121.223 0.126 0.000 2.509 492 L HA 0.210 4.553 4.340 0.005 0.000 0.222 492 L C 0.873 177.627 176.870 -0.194 0.000 1.123 492 L CA 1.419 56.305 54.840 0.076 0.000 0.856 492 L CB 0.024 42.108 42.059 0.042 0.000 0.985 492 L HN 0.527 nan 8.230 nan 0.000 0.456 493 G N 0.193 108.793 108.800 -0.333 0.000 2.256 493 G HA2 -0.204 3.759 3.960 0.005 0.000 0.272 493 G HA3 -0.204 3.759 3.960 0.005 0.000 0.272 493 G C 0.045 174.809 174.900 -0.227 0.000 1.076 493 G CA 0.214 44.960 45.100 -0.591 0.000 0.882 493 G HN 0.096 nan 8.290 nan 0.000 0.497 494 V N 0.921 120.802 119.914 -0.055 0.000 2.546 494 V HA 0.433 4.556 4.120 0.005 0.000 0.284 494 V C -1.095 175.084 176.094 0.142 0.000 1.050 494 V CA -1.452 60.905 62.300 0.094 0.000 0.981 494 V CB 1.468 33.379 31.823 0.147 0.000 0.990 494 V HN 0.249 nan 8.190 nan 0.000 0.474 495 P HA 0.177 nan 4.420 nan 0.000 0.268 495 P C -2.475 174.953 177.300 0.212 0.000 1.208 495 P CA -0.847 62.278 63.100 0.042 0.000 0.777 495 P CB -0.163 31.358 31.700 -0.297 0.000 0.875 496 P HA 0.029 nan 4.420 nan 0.000 0.275 496 P C 0.800 178.268 177.300 0.279 0.000 1.266 496 P CA -0.409 62.797 63.100 0.178 0.000 0.793 496 P CB 0.597 32.349 31.700 0.086 0.000 1.074 497 L N 1.167 122.554 121.223 0.274 0.000 2.051 497 L HA -0.194 4.149 4.340 0.005 0.000 0.214 497 L C 2.803 179.837 176.870 0.274 0.000 1.076 497 L CA 1.980 57.006 54.840 0.310 0.000 0.758 497 L CB -1.223 40.962 42.059 0.211 0.000 0.890 497 L HN 0.393 nan 8.230 nan 0.000 0.433 498 R N -0.968 119.629 120.500 0.162 0.000 2.113 498 R HA -0.196 4.147 4.340 0.005 0.000 0.244 498 R C 2.024 178.376 176.300 0.086 0.000 1.142 498 R CA 2.475 58.640 56.100 0.109 0.000 0.953 498 R CB -0.456 29.872 30.300 0.048 0.000 0.860 498 R HN 0.405 nan 8.270 nan 0.000 0.438 499 V N -0.600 119.312 119.914 -0.003 0.000 2.307 499 V HA -0.228 3.895 4.120 0.005 0.000 0.245 499 V C 1.939 177.976 176.094 -0.095 0.000 1.045 499 V CA 1.990 64.202 62.300 -0.147 0.000 1.024 499 V CB -0.675 30.924 31.823 -0.372 0.000 0.651 499 V HN 0.472 nan 8.190 nan 0.000 0.449 500 W N 0.178 121.581 121.300 0.171 0.000 2.363 500 W HA -0.114 4.549 4.660 0.004 0.000 0.296 500 W C 2.742 179.449 176.519 0.313 0.000 1.212 500 W CA 1.456 58.946 57.345 0.242 0.000 1.260 500 W CB -0.286 29.329 29.460 0.257 0.000 1.131 500 W HN 0.054 nan 8.180 nan 0.000 0.530 501 R N -0.216 120.590 120.500 0.509 0.000 2.081 501 R HA -0.229 4.114 4.340 0.005 0.000 0.235 501 R C 2.073 178.450 176.300 0.129 0.000 1.131 501 R CA 2.099 58.405 56.100 0.343 0.000 0.960 501 R CB -0.678 29.815 30.300 0.321 0.000 0.856 501 R HN 0.255 nan 8.270 nan 0.000 0.436 502 H N 0.305 119.404 119.070 0.047 0.000 2.321 502 H HA -0.053 4.506 4.556 0.005 0.000 0.300 502 H C 2.023 177.320 175.328 -0.053 0.000 1.087 502 H CA 2.257 58.290 56.048 -0.026 0.000 1.319 502 H CB 0.121 29.856 29.762 -0.045 0.000 1.379 502 H HN 0.143 nan 8.280 nan 0.000 0.501 503 R N -0.258 120.251 120.500 0.015 0.000 2.092 503 R HA -0.038 4.305 4.340 0.005 0.000 0.231 503 R C 2.562 178.777 176.300 -0.142 0.000 1.119 503 R CA 0.946 57.017 56.100 -0.049 0.000 0.970 503 R CB -0.260 30.081 30.300 0.068 0.000 0.864 503 R HN 0.389 nan 8.270 nan 0.000 0.440 504 A N 1.322 124.081 122.820 -0.102 0.000 1.898 504 A HA -0.163 4.160 4.320 0.005 0.000 0.216 504 A C 2.084 179.358 177.584 -0.517 0.000 1.181 504 A CA 1.178 52.985 52.037 -0.384 0.000 0.620 504 A CB -0.303 18.497 19.000 -0.334 0.000 0.819 504 A HN 0.206 nan 8.150 nan 0.000 0.442 505 R N -0.636 119.640 120.500 -0.374 0.000 2.096 505 R HA -0.086 4.257 4.340 0.005 0.000 0.235 505 R C 2.637 178.745 176.300 -0.320 0.000 1.127 505 R CA 1.401 57.302 56.100 -0.331 0.000 0.968 505 R CB -0.393 29.747 30.300 -0.266 0.000 0.861 505 R HN 0.557 nan 8.270 nan 0.000 0.440 506 S N 0.281 115.772 115.700 -0.349 0.000 2.348 506 S HA -0.111 4.362 4.470 0.005 0.000 0.221 506 S C 2.057 176.509 174.600 -0.248 0.000 1.033 506 S CA 1.341 59.370 58.200 -0.286 0.000 1.010 506 S CB -0.211 62.818 63.200 -0.285 0.000 0.891 506 S HN 0.114 nan 8.310 nan 0.000 0.442 507 V N 2.656 122.386 119.914 -0.307 0.000 2.324 507 V HA -0.203 3.920 4.120 0.005 0.000 0.250 507 V C 2.749 178.645 176.094 -0.331 0.000 1.060 507 V CA 2.417 64.523 62.300 -0.324 0.000 1.042 507 V CB -0.872 30.650 31.823 -0.502 0.000 0.650 507 V HN 0.525 nan 8.190 nan 0.000 0.450 508 R N 0.169 120.405 120.500 -0.440 0.000 2.073 508 R HA -0.175 4.168 4.340 0.005 0.000 0.234 508 R C 2.323 178.543 176.300 -0.134 0.000 1.134 508 R CA 1.796 57.748 56.100 -0.247 0.000 0.952 508 R CB -0.519 29.644 30.300 -0.228 0.000 0.850 508 R HN 0.470 nan 8.270 nan 0.000 0.433 509 A N 0.902 123.632 122.820 -0.150 0.000 1.908 509 A HA -0.186 4.136 4.320 0.005 0.000 0.218 509 A C 2.213 179.755 177.584 -0.070 0.000 1.181 509 A CA 1.679 53.654 52.037 -0.102 0.000 0.627 509 A CB -0.429 18.503 19.000 -0.112 0.000 0.818 509 A HN 0.346 nan 8.150 nan 0.000 0.445 510 R N -0.574 119.881 120.500 -0.075 0.000 2.075 510 R HA 0.051 4.394 4.340 0.005 0.000 0.232 510 R C 2.032 178.330 176.300 -0.004 0.000 1.126 510 R CA 1.254 57.332 56.100 -0.037 0.000 0.963 510 R CB -0.485 29.794 30.300 -0.035 0.000 0.858 510 R HN 0.546 nan 8.270 nan 0.000 0.435 511 L N 0.104 121.330 121.223 0.004 0.000 2.093 511 L HA -0.160 4.183 4.340 0.005 0.000 0.208 511 L C 2.100 178.990 176.870 0.034 0.000 1.085 511 L CA 1.091 55.961 54.840 0.050 0.000 0.755 511 L CB -0.397 41.710 42.059 0.080 0.000 0.904 511 L HN 0.202 nan 8.230 nan 0.000 0.435 512 L N -1.122 120.106 121.223 0.007 0.000 2.083 512 L HA -0.189 4.154 4.340 0.005 0.000 0.209 512 L C 2.655 179.528 176.870 0.004 0.000 1.083 512 L CA 0.961 55.802 54.840 0.003 0.000 0.752 512 L CB -0.500 41.548 42.059 -0.017 0.000 0.899 512 L HN 0.198 nan 8.230 nan 0.000 0.433 513 S N -0.683 115.017 115.700 -0.001 0.000 2.402 513 S HA -0.193 4.280 4.470 0.005 0.000 0.229 513 S C 1.892 176.499 174.600 0.011 0.000 1.021 513 S CA 1.050 59.250 58.200 0.000 0.000 0.974 513 S CB -0.125 63.071 63.200 -0.006 0.000 0.800 513 S HN 0.465 nan 8.310 nan 0.000 0.484 514 Q N 0.305 120.118 119.800 0.022 0.000 2.297 514 Q HA 0.171 4.513 4.340 0.005 0.000 0.204 514 Q C 1.263 177.280 176.000 0.029 0.000 0.962 514 Q CA 0.422 56.243 55.803 0.030 0.000 0.879 514 Q CB -0.171 28.595 28.738 0.046 0.000 0.947 514 Q HN 0.570 nan 8.270 nan 0.000 0.462 515 G N -0.543 108.273 108.800 0.027 0.000 2.750 515 G HA2 -0.114 3.849 3.960 0.005 0.000 0.228 515 G HA3 -0.114 3.849 3.960 0.005 0.000 0.228 515 G C 0.410 175.328 174.900 0.031 0.000 1.367 515 G CA -0.476 44.639 45.100 0.025 0.000 0.871 515 G HN 0.753 nan 8.290 nan 0.000 0.560 516 G N -0.781 108.034 108.800 0.026 0.000 2.596 516 G HA2 -0.263 3.700 3.960 0.005 0.000 0.295 516 G HA3 -0.263 3.700 3.960 0.005 0.000 0.295 516 G C 1.195 176.113 174.900 0.029 0.000 1.240 516 G CA 1.450 46.565 45.100 0.025 0.000 0.985 516 G HN 1.505 nan 8.290 nan 0.000 0.555 517 R N 0.508 121.029 120.500 0.035 0.000 2.115 517 R HA 0.134 4.477 4.340 0.005 0.000 0.230 517 R C 3.177 179.518 176.300 0.067 0.000 1.111 517 R CA 1.707 57.831 56.100 0.039 0.000 0.976 517 R CB -0.509 29.820 30.300 0.049 0.000 0.870 517 R HN 0.643 nan 8.270 nan 0.000 0.445 518 A N 1.521 124.393 122.820 0.087 0.000 1.877 518 A HA -0.122 4.201 4.320 0.005 0.000 0.216 518 A C 2.409 180.045 177.584 0.087 0.000 1.186 518 A CA 1.682 53.789 52.037 0.118 0.000 0.620 518 A CB -0.667 18.401 19.000 0.115 0.000 0.822 518 A HN 0.371 nan 8.150 nan 0.000 0.443 519 A N -1.065 121.791 122.820 0.060 0.000 1.940 519 A HA -0.113 4.210 4.320 0.005 0.000 0.219 519 A C 2.287 179.905 177.584 0.057 0.000 1.176 519 A CA 2.368 54.433 52.037 0.047 0.000 0.631 519 A CB -1.290 17.730 19.000 0.033 0.000 0.814 519 A HN 0.443 nan 8.150 nan 0.000 0.446 520 T N -0.758 113.829 114.554 0.054 0.000 2.746 520 T HA -0.186 4.167 4.350 0.005 0.000 0.267 520 T C 1.908 176.638 174.700 0.050 0.000 1.039 520 T CA 1.526 63.664 62.100 0.064 0.000 1.142 520 T CB -0.695 68.141 68.868 -0.053 0.000 0.866 520 T HN 0.602 nan 8.240 nan 0.000 0.444 521 C N 1.358 120.665 119.300 0.011 0.000 2.398 521 C HA -0.038 4.424 4.460 0.005 0.000 0.276 521 C C 3.074 178.040 174.990 -0.040 0.000 1.222 521 C CA 0.646 59.626 59.018 -0.063 0.000 1.746 521 C CB -1.555 26.157 27.740 -0.046 0.000 2.039 521 C HN 0.730 nan 8.230 nan 0.000 0.470 522 G N 0.184 109.023 108.800 0.064 0.000 2.459 522 G HA2 -0.294 3.669 3.960 0.005 0.000 0.217 522 G HA3 -0.294 3.669 3.960 0.005 0.000 0.217 522 G C 1.588 176.527 174.900 0.065 0.000 1.183 522 G CA 1.258 46.439 45.100 0.134 0.000 0.776 522 G HN 0.665 nan 8.290 nan 0.000 0.552 523 K N -0.870 119.539 120.400 0.014 0.000 2.026 523 K HA -0.107 4.215 4.320 0.005 0.000 0.208 523 K C 2.248 178.703 176.600 -0.242 0.000 1.048 523 K CA 1.349 57.581 56.287 -0.091 0.000 0.929 523 K CB -0.322 32.143 32.500 -0.059 0.000 0.713 523 K HN 0.394 nan 8.250 nan 0.000 0.439 524 Y N 0.705 120.807 120.300 -0.329 0.000 2.231 524 Y HA 0.026 4.579 4.550 0.005 0.000 0.294 524 Y C 2.038 177.625 175.900 -0.523 0.000 1.120 524 Y CA 0.812 58.530 58.100 -0.636 0.000 1.141 524 Y CB -0.110 37.727 38.460 -1.039 0.000 1.022 524 Y HN -0.054 nan 8.280 nan 0.000 0.523 525 L N -1.738 119.294 121.223 -0.318 0.000 2.141 525 L HA -0.146 4.197 4.340 0.005 0.000 0.209 525 L C 0.677 177.217 176.870 -0.550 0.000 1.094 525 L CA 1.325 55.883 54.840 -0.471 0.000 0.763 525 L CB -0.324 41.146 42.059 -0.981 0.000 0.908 525 L HN 0.182 nan 8.230 nan 0.000 0.437 526 F N -1.753 118.148 119.950 -0.083 0.000 2.735 526 F HA 0.184 4.714 4.527 0.004 0.000 0.304 526 F C 1.697 177.198 175.800 -0.499 0.000 1.119 526 F CA -0.454 57.299 58.000 -0.412 0.000 1.280 526 F CB -0.805 37.962 39.000 -0.389 0.000 0.994 526 F HN 0.013 nan 8.300 nan 0.000 0.520 527 N N 1.158 119.779 118.700 -0.131 0.000 2.223 527 N HA -0.186 4.557 4.740 0.005 0.000 0.185 527 N C 2.001 177.481 175.510 -0.049 0.000 1.016 527 N CA 1.662 54.650 53.050 -0.104 0.000 0.863 527 N CB -0.128 38.310 38.487 -0.082 0.000 0.983 527 N HN 0.590 nan 8.380 nan 0.000 0.429 528 W N 0.418 121.750 121.300 0.054 0.000 2.387 528 W HA -0.018 4.644 4.660 0.004 0.000 0.272 528 W C 1.345 177.911 176.519 0.079 0.000 1.224 528 W CA 0.702 58.086 57.345 0.065 0.000 1.210 528 W CB -0.648 28.867 29.460 0.092 0.000 1.125 528 W HN -0.002 nan 8.180 nan 0.000 0.572 529 A N 1.301 123.780 122.820 -0.568 0.000 2.218 529 A HA 0.259 4.582 4.320 0.005 0.000 0.209 529 A C 0.951 178.398 177.584 -0.228 0.000 1.168 529 A CA 0.821 52.516 52.037 -0.569 0.000 0.804 529 A CB -0.735 17.625 19.000 -1.066 0.000 0.834 529 A HN 0.128 nan 8.150 nan 0.000 0.482 530 V N -2.352 117.466 119.914 -0.160 0.000 2.850 530 V HA 0.432 4.555 4.120 0.005 0.000 0.315 530 V C 1.005 177.071 176.094 -0.047 0.000 1.064 530 V CA -0.312 61.928 62.300 -0.100 0.000 0.979 530 V CB 1.632 33.389 31.823 -0.109 0.000 1.039 530 V HN 0.466 nan 8.190 nan 0.000 0.452 531 K N 0.914 121.293 120.400 -0.036 0.000 2.076 531 K HA -0.002 4.320 4.320 0.005 0.000 0.204 531 K C 1.039 177.622 176.600 -0.028 0.000 1.051 531 K CA 1.361 57.637 56.287 -0.020 0.000 0.949 531 K CB -0.152 32.340 32.500 -0.013 0.000 0.726 531 K HN 0.690 nan 8.250 nan 0.000 0.443 532 T N 1.725 116.257 114.554 -0.037 0.000 2.891 532 T HA 0.264 4.617 4.350 0.005 0.000 0.315 532 T C -0.905 173.764 174.700 -0.051 0.000 1.054 532 T CA -0.736 61.340 62.100 -0.040 0.000 0.958 532 T CB 0.387 69.233 68.868 -0.036 0.000 1.008 532 T HN 0.065 nan 8.240 nan 0.000 0.521 533 K N 3.599 123.969 120.400 -0.050 0.000 2.270 533 K HA 0.479 4.802 4.320 0.005 0.000 0.276 533 K C -0.089 176.468 176.600 -0.072 0.000 1.023 533 K CA -0.482 55.768 56.287 -0.061 0.000 0.955 533 K CB 0.542 33.012 32.500 -0.050 0.000 0.975 533 K HN 0.428 nan 8.250 nan 0.000 0.471 534 L N 2.833 123.997 121.223 -0.098 0.000 2.466 534 L HA 0.179 4.522 4.340 0.005 0.000 0.257 534 L C 0.330 177.134 176.870 -0.111 0.000 1.189 534 L CA 0.021 54.791 54.840 -0.116 0.000 0.813 534 L CB 0.294 42.250 42.059 -0.171 0.000 1.118 534 L HN 0.506 nan 8.230 nan 0.000 0.471 535 K N 2.469 122.809 120.400 -0.099 0.000 2.268 535 K HA 0.308 4.631 4.320 0.005 0.000 0.276 535 K C -1.196 175.337 176.600 -0.112 0.000 1.080 535 K CA -0.558 55.684 56.287 -0.076 0.000 0.910 535 K CB 0.612 33.086 32.500 -0.043 0.000 1.163 535 K HN 0.191 nan 8.250 nan 0.000 0.465 536 L N 3.662 124.802 121.223 -0.137 0.000 2.319 536 L HA 0.245 4.588 4.340 0.005 0.000 0.280 536 L C 0.706 177.575 176.870 -0.003 0.000 1.099 536 L CA 0.411 55.116 54.840 -0.224 0.000 0.828 536 L CB 0.743 42.634 42.059 -0.280 0.000 1.150 536 L HN 0.871 nan 8.230 nan 0.000 0.442 537 T N 1.897 116.496 114.554 0.074 0.000 2.940 537 T HA 0.699 5.052 4.350 0.005 0.000 0.288 537 T C -2.622 172.212 174.700 0.224 0.000 1.033 537 T CA -2.357 59.823 62.100 0.132 0.000 1.033 537 T CB 1.553 70.471 68.868 0.083 0.000 1.079 537 T HN 0.247 nan 8.240 nan 0.000 0.496 538 P HA 0.176 nan 4.420 nan 0.000 0.264 538 P C -0.610 176.725 177.300 0.058 0.000 1.183 538 P CA 0.004 63.167 63.100 0.105 0.000 0.763 538 P CB 0.105 31.842 31.700 0.062 0.000 0.807 539 I N 6.148 126.703 120.570 -0.025 0.000 2.301 539 I HA 0.131 4.304 4.170 0.005 0.000 0.292 539 I C -1.261 174.819 176.117 -0.063 0.000 1.046 539 I CA -1.892 59.341 61.300 -0.111 0.000 1.282 539 I CB 1.146 38.974 38.000 -0.286 0.000 1.409 539 I HN 0.314 nan 8.210 nan 0.000 0.484 540 P HA -0.275 nan 4.420 nan 0.000 0.215 540 P C 1.566 178.843 177.300 -0.039 0.000 1.163 540 P CA 1.468 64.552 63.100 -0.028 0.000 0.894 540 P CB 0.219 31.908 31.700 -0.018 0.000 0.791 541 A N -0.206 122.584 122.820 -0.050 0.000 2.032 541 A HA -0.175 4.148 4.320 0.005 0.000 0.221 541 A C 2.299 179.846 177.584 -0.061 0.000 1.165 541 A CA 2.083 54.090 52.037 -0.051 0.000 0.645 541 A CB -1.567 17.402 19.000 -0.053 0.000 0.807 541 A HN 0.229 nan 8.150 nan 0.000 0.453 542 A N -1.125 121.653 122.820 -0.071 0.000 2.019 542 A HA -0.065 4.258 4.320 0.005 0.000 0.219 542 A C 2.359 179.901 177.584 -0.069 0.000 1.164 542 A CA 1.860 53.853 52.037 -0.074 0.000 0.644 542 A CB -0.708 18.252 19.000 -0.066 0.000 0.805 542 A HN 0.457 nan 8.150 nan 0.000 0.449 543 S N -1.029 114.640 115.700 -0.053 0.000 2.453 543 S HA -0.036 4.437 4.470 0.005 0.000 0.231 543 S C 1.692 176.259 174.600 -0.055 0.000 1.005 543 S CA 0.828 58.999 58.200 -0.048 0.000 0.949 543 S CB -0.189 62.992 63.200 -0.032 0.000 0.774 543 S HN 0.635 nan 8.310 nan 0.000 0.510 544 R N 0.230 120.697 120.500 -0.056 0.000 2.427 544 R HA 0.336 4.679 4.340 0.005 0.000 0.262 544 R C -0.447 175.812 176.300 -0.069 0.000 0.943 544 R CA -0.138 55.930 56.100 -0.054 0.000 1.081 544 R CB 0.242 30.517 30.300 -0.041 0.000 1.166 544 R HN 0.289 nan 8.270 nan 0.000 0.534 545 L N 1.388 122.553 121.223 -0.096 0.000 2.331 545 L HA 0.098 4.441 4.340 0.005 0.000 0.278 545 L C 0.101 176.879 176.870 -0.153 0.000 1.106 545 L CA -0.352 54.409 54.840 -0.131 0.000 0.824 545 L CB 0.755 42.706 42.059 -0.180 0.000 1.142 545 L HN -0.021 nan 8.230 nan 0.000 0.443 546 D N 4.176 124.492 120.400 -0.139 0.000 2.453 546 D HA 0.139 4.782 4.640 0.005 0.000 0.223 546 D C 0.108 176.286 176.300 -0.203 0.000 1.183 546 D CA -0.234 53.691 54.000 -0.125 0.000 0.933 546 D CB 0.754 41.514 40.800 -0.068 0.000 1.038 546 D HN 0.185 nan 8.370 nan 0.000 0.513 547 L N 2.765 123.800 121.223 -0.313 0.000 2.783 547 L HA 0.157 4.500 4.340 0.005 0.000 0.236 547 L C 0.693 177.427 176.870 -0.226 0.000 1.225 547 L CA -0.133 54.334 54.840 -0.622 0.000 1.026 547 L CB -0.725 40.852 42.059 -0.803 0.000 1.314 547 L HN 0.287 nan 8.230 nan 0.000 0.489 548 S N -1.477 114.210 115.700 -0.022 0.000 2.576 548 S HA 0.536 5.009 4.470 0.005 0.000 0.276 548 S C 1.367 176.121 174.600 0.256 0.000 1.339 548 S CA 0.118 58.379 58.200 0.101 0.000 1.039 548 S CB 1.317 64.556 63.200 0.065 0.000 0.902 548 S HN 0.592 nan 8.310 nan 0.000 0.516 549 G N 1.210 110.165 108.800 0.258 0.000 2.241 549 G HA2 -0.230 3.733 3.960 0.005 0.000 0.244 549 G HA3 -0.230 3.733 3.960 0.005 0.000 0.244 549 G C -0.264 174.841 174.900 0.342 0.000 0.998 549 G CA 0.007 45.285 45.100 0.296 0.000 0.621 549 G HN 0.710 nan 8.290 nan 0.000 0.519 550 W N 0.841 122.109 121.300 -0.055 0.000 2.272 550 W HA 0.679 5.343 4.660 0.006 0.000 0.318 550 W C 0.766 177.109 176.519 -0.292 0.000 1.255 550 W CA -0.231 56.846 57.345 -0.448 0.000 1.200 550 W CB -0.487 28.539 29.460 -0.724 0.000 1.170 550 W HN 0.365 nan 8.180 nan 0.000 0.549 551 F N 0.921 121.030 119.950 0.264 0.000 3.039 551 F HA -0.277 4.253 4.527 0.005 0.000 0.287 551 F C 0.616 176.550 175.800 0.223 0.000 0.956 551 F CA 0.238 58.394 58.000 0.261 0.000 0.971 551 F CB -1.979 37.130 39.000 0.183 0.000 0.943 551 F HN 0.153 nan 8.300 nan 0.000 0.766 552 V N -1.703 118.404 119.914 0.321 0.000 2.806 552 V HA 0.663 4.786 4.120 0.005 0.000 0.239 552 V C 1.272 177.509 176.094 0.239 0.000 1.113 552 V CA 1.016 63.460 62.300 0.240 0.000 1.137 552 V CB 0.667 32.613 31.823 0.204 0.000 0.865 552 V HN 0.674 nan 8.190 nan 0.000 0.482 553 A N -0.791 122.133 122.820 0.174 0.000 2.599 553 A HA 0.764 5.087 4.320 0.005 0.000 0.290 553 A C -0.304 176.959 177.584 -0.534 0.000 1.101 553 A CA 0.090 52.089 52.037 -0.064 0.000 0.674 553 A CB 0.994 19.818 19.000 -0.294 0.000 1.277 553 A HN 0.387 nan 8.150 nan 0.000 0.419 554 G N -1.251 106.948 108.800 -1.003 0.000 2.367 554 G HA2 0.543 4.506 3.960 0.005 0.000 0.314 554 G HA3 0.543 4.506 3.960 0.005 0.000 0.314 554 G C -0.896 173.312 174.900 -1.152 0.000 1.130 554 G CA -0.083 44.050 45.100 -1.612 0.000 0.864 554 G HN 0.609 nan 8.290 nan 0.000 0.486 555 Y N 0.745 120.827 120.300 -0.363 0.000 2.768 555 Y HA 0.281 4.833 4.550 0.005 0.000 0.249 555 Y C 1.305 177.135 175.900 -0.117 0.000 1.146 555 Y CA -0.869 57.130 58.100 -0.169 0.000 1.171 555 Y CB 0.439 38.844 38.460 -0.092 0.000 1.249 555 Y HN 0.522 nan 8.280 nan 0.000 0.567 556 S N 0.905 116.572 115.700 -0.054 0.000 2.596 556 S HA 0.313 4.785 4.470 0.005 0.000 0.298 556 S C 1.460 176.085 174.600 0.042 0.000 1.255 556 S CA 1.493 59.699 58.200 0.010 0.000 1.083 556 S CB -0.018 63.190 63.200 0.013 0.000 0.837 556 S HN 1.091 nan 8.310 nan 0.000 0.499 557 G N 3.535 112.367 108.800 0.053 0.000 2.179 557 G HA2 -0.214 3.749 3.960 0.005 0.000 0.260 557 G HA3 -0.214 3.749 3.960 0.005 0.000 0.260 557 G C 0.782 175.722 174.900 0.066 0.000 0.977 557 G CA 0.295 45.434 45.100 0.065 0.000 0.641 557 G HN 1.426 nan 8.290 nan 0.000 0.533 558 G N -0.249 108.595 108.800 0.073 0.000 3.088 558 G HA2 0.414 4.377 3.960 0.005 0.000 0.217 558 G HA3 0.414 4.377 3.960 0.005 0.000 0.217 558 G C 0.410 175.340 174.900 0.049 0.000 1.159 558 G CA 1.140 46.297 45.100 0.096 0.000 0.760 558 G HN 1.171 nan 8.290 nan 0.000 0.550 559 D N -0.333 120.065 120.400 -0.003 0.000 2.718 559 D HA -0.156 4.487 4.640 0.005 0.000 0.242 559 D C -0.220 176.026 176.300 -0.089 0.000 1.123 559 D CA 0.358 54.326 54.000 -0.053 0.000 0.690 559 D CB -1.183 39.592 40.800 -0.041 0.000 1.059 559 D HN 0.107 nan 8.370 nan 0.000 0.429 560 I N 1.468 121.964 120.570 -0.123 0.000 2.433 560 I HA 0.366 4.539 4.170 0.005 0.000 0.292 560 I C -0.219 175.746 176.117 -0.254 0.000 1.001 560 I CA -0.834 60.323 61.300 -0.238 0.000 1.119 560 I CB 1.323 39.070 38.000 -0.420 0.000 1.289 560 I HN 0.105 nan 8.210 nan 0.000 0.438 561 Y N 7.178 127.195 120.300 -0.471 0.000 2.331 561 Y HA 0.436 4.990 4.550 0.007 0.000 0.334 561 Y C 0.255 175.690 175.900 -0.775 0.000 0.960 561 Y CA -0.106 57.612 58.100 -0.636 0.000 1.130 561 Y CB 0.486 38.611 38.460 -0.559 0.000 1.164 561 Y HN 0.684 nan 8.280 nan 0.000 0.458 562 H N 0.000 118.437 119.070 -1.054 0.000 2.539 562 H HA 0.000 4.559 4.556 0.006 0.000 0.296 562 H CA 0.000 55.414 56.048 -1.057 0.000 1.023 562 H CB 0.000 29.375 29.762 -0.645 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496