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 2hpy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPLGD DEASTTVSKT ETSQVAPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 N N 0.332 119.025 118.700 -0.010 0.000 2.331 2 N HA 0.049 4.796 4.740 0.012 0.000 0.180 2 N C 0.835 176.306 175.510 -0.065 0.000 1.019 2 N CA 1.185 54.205 53.050 -0.050 0.000 0.881 2 N CB 0.651 39.099 38.487 -0.065 0.000 0.972 2 N HN 0.815 nan 8.380 nan 0.000 0.435 3 G N -1.152 107.623 108.800 -0.042 0.000 3.140 3 G HA2 0.494 4.461 3.960 0.012 0.000 0.271 3 G HA3 0.494 4.461 3.960 0.012 0.000 0.271 3 G C -1.202 173.566 174.900 -0.220 0.000 1.370 3 G CA -0.235 44.742 45.100 -0.205 0.000 1.014 3 G HN -0.057 nan 8.290 nan 0.000 0.541 4 T N 0.802 115.156 114.554 -0.333 0.000 2.934 4 T HA 0.355 4.712 4.350 0.012 0.000 0.328 4 T C -0.352 174.252 174.700 -0.160 0.000 1.068 4 T CA -0.345 61.685 62.100 -0.116 0.000 1.018 4 T CB 1.127 70.036 68.868 0.068 0.000 1.009 4 T HN 0.542 nan 8.240 nan 0.000 0.471 5 E N 2.578 122.718 120.200 -0.100 0.000 2.313 5 E HA 0.535 4.892 4.350 0.012 0.000 0.276 5 E C 0.256 176.681 176.600 -0.291 0.000 1.031 5 E CA -0.479 55.900 56.400 -0.035 0.000 0.857 5 E CB 0.684 30.488 29.700 0.172 0.000 1.040 5 E HN 0.695 nan 8.360 nan 0.000 0.408 6 G N 3.037 111.300 108.800 -0.896 0.000 2.932 6 G HA2 0.345 4.312 3.960 0.012 0.000 0.283 6 G HA3 0.345 4.312 3.960 0.012 0.000 0.283 6 G C -1.975 172.443 174.900 -0.802 0.000 1.336 6 G CA -1.027 43.236 45.100 -1.394 0.000 1.056 6 G HN 0.531 nan 8.290 nan 0.000 0.522 7 P HA 0.006 nan 4.420 nan 0.000 0.236 7 P C 0.489 177.668 177.300 -0.202 0.000 1.177 7 P CA 0.865 63.813 63.100 -0.252 0.000 0.773 7 P CB 0.570 32.214 31.700 -0.093 0.000 0.878 8 N N -1.707 116.888 118.700 -0.175 0.000 2.145 8 N HA 0.139 4.886 4.740 0.012 0.000 0.219 8 N C -0.094 175.599 175.510 0.305 0.000 1.266 8 N CA -0.193 52.958 53.050 0.168 0.000 0.902 8 N CB 0.763 39.551 38.487 0.501 0.000 1.078 8 N HN 0.015 nan 8.380 nan 0.000 0.513 9 F N -2.021 118.010 119.950 0.134 0.000 3.016 9 F HA 0.512 5.046 4.527 0.011 0.000 0.324 9 F C -1.739 174.124 175.800 0.105 0.000 1.196 9 F CA -1.180 56.863 58.000 0.072 0.000 0.929 9 F CB 1.102 40.099 39.000 -0.005 0.000 1.440 9 F HN -0.249 nan 8.300 nan 0.000 0.505 10 Y N 1.391 121.835 120.300 0.240 0.000 2.347 10 Y HA 0.571 5.128 4.550 0.012 0.000 0.339 10 Y C -1.836 174.208 175.900 0.241 0.000 1.152 10 Y CA -0.987 57.213 58.100 0.165 0.000 1.321 10 Y CB 1.078 39.549 38.460 0.018 0.000 1.137 10 Y HN 0.633 nan 8.280 nan 0.000 0.486 11 V N 7.927 127.867 119.914 0.043 0.000 2.488 11 V HA 0.244 4.371 4.120 0.012 0.000 0.277 11 V C -1.764 174.321 176.094 -0.015 0.000 1.046 11 V CA -1.410 60.936 62.300 0.076 0.000 0.986 11 V CB 1.125 33.032 31.823 0.140 0.000 0.989 11 V HN 0.615 nan 8.190 nan 0.000 0.475 12 P HA 0.161 nan 4.420 nan 0.000 0.238 12 P C -0.783 176.701 177.300 0.307 0.000 1.714 12 P CA 0.320 63.601 63.100 0.301 0.000 0.908 12 P CB -0.405 31.634 31.700 0.565 0.000 1.893 13 F N -0.178 119.785 119.950 0.022 0.000 2.608 13 F HA 0.371 4.904 4.527 0.011 0.000 0.309 13 F C -0.216 175.589 175.800 0.009 0.000 1.103 13 F CA -0.771 57.267 58.000 0.063 0.000 0.954 13 F CB 2.122 41.230 39.000 0.180 0.000 1.267 13 F HN -0.273 nan 8.300 nan 0.000 0.444 14 S N 2.633 118.169 115.700 -0.272 0.000 2.565 14 S HA 0.163 4.640 4.470 0.012 0.000 0.276 14 S C 0.214 174.803 174.600 -0.017 0.000 1.326 14 S CA -0.218 57.884 58.200 -0.163 0.000 1.045 14 S CB 0.418 63.465 63.200 -0.255 0.000 0.918 14 S HN 0.677 nan 8.310 nan 0.000 0.505 15 N N 2.537 121.247 118.700 0.017 0.000 2.376 15 N HA 0.161 4.908 4.740 0.012 0.000 0.249 15 N C 1.162 176.671 175.510 -0.001 0.000 1.140 15 N CA -0.093 52.979 53.050 0.038 0.000 0.870 15 N CB 0.023 38.529 38.487 0.031 0.000 1.124 15 N HN 0.682 nan 8.380 nan 0.000 0.505 16 K N -0.809 119.575 120.400 -0.027 0.000 2.147 16 K HA -0.082 4.245 4.320 0.012 0.000 0.205 16 K C 0.977 177.567 176.600 -0.017 0.000 1.049 16 K CA 1.622 57.892 56.287 -0.029 0.000 0.936 16 K CB 0.007 32.477 32.500 -0.049 0.000 0.722 16 K HN 0.301 nan 8.250 nan 0.000 0.446 17 T N -2.998 111.554 114.554 -0.004 0.000 3.144 17 T HA 0.186 4.543 4.350 0.012 0.000 0.249 17 T C 1.035 175.729 174.700 -0.011 0.000 1.089 17 T CA 0.298 62.400 62.100 0.004 0.000 0.989 17 T CB 0.234 69.121 68.868 0.033 0.000 0.992 17 T HN 0.337 nan 8.240 nan 0.000 0.540 18 G N 0.737 109.526 108.800 -0.019 0.000 2.296 18 G HA2 -0.260 3.707 3.960 0.012 0.000 0.282 18 G HA3 -0.260 3.707 3.960 0.012 0.000 0.282 18 G C 0.683 175.524 174.900 -0.098 0.000 1.014 18 G CA 0.404 45.478 45.100 -0.044 0.000 0.812 18 G HN 0.709 nan 8.290 nan 0.000 0.508 19 V N -0.521 119.308 119.914 -0.140 0.000 3.650 19 V HA 0.265 4.392 4.120 0.012 0.000 0.271 19 V C 1.447 177.094 176.094 -0.746 0.000 1.281 19 V CA 0.695 62.805 62.300 -0.317 0.000 1.120 19 V CB 0.444 32.136 31.823 -0.218 0.000 0.856 19 V HN 0.269 nan 8.190 nan 0.000 0.443 20 V N 2.691 122.282 119.914 -0.539 0.000 2.686 20 V HA 0.379 4.506 4.120 0.012 0.000 0.295 20 V C 0.287 176.176 176.094 -0.342 0.000 1.055 20 V CA 0.047 61.992 62.300 -0.590 0.000 1.050 20 V CB 0.877 32.662 31.823 -0.063 0.000 0.984 20 V HN 0.435 nan 8.190 nan 0.000 0.482 21 R N 2.307 122.673 120.500 -0.224 0.000 2.725 21 R HA 0.402 4.749 4.340 0.012 0.000 0.277 21 R C -0.524 175.631 176.300 -0.241 0.000 0.987 21 R CA -0.699 55.308 56.100 -0.155 0.000 0.901 21 R CB 1.929 32.142 30.300 -0.145 0.000 1.207 21 R HN 0.672 nan 8.270 nan 0.000 0.463 22 S N 3.029 118.520 115.700 -0.348 0.000 2.626 22 S HA 0.009 4.486 4.470 0.012 0.000 0.303 22 S C -1.224 173.090 174.600 -0.477 0.000 1.256 22 S CA -0.826 56.959 58.200 -0.691 0.000 1.069 22 S CB 0.392 63.457 63.200 -0.225 0.000 0.807 22 S HN 0.422 nan 8.310 nan 0.000 0.500 23 P HA 0.056 nan 4.420 nan 0.000 0.247 23 P C 0.072 177.314 177.300 -0.098 0.000 1.225 23 P CA 0.498 63.406 63.100 -0.320 0.000 0.768 23 P CB -0.138 31.348 31.700 -0.357 0.000 1.020 24 F N -0.506 119.547 119.950 0.171 0.000 2.688 24 F HA 0.320 4.854 4.527 0.011 0.000 0.310 24 F C 1.704 177.699 175.800 0.324 0.000 1.098 24 F CA 0.002 58.201 58.000 0.331 0.000 1.228 24 F CB 0.370 39.503 39.000 0.222 0.000 1.042 24 F HN -0.096 nan 8.300 nan 0.000 0.557 25 E N -0.519 119.786 120.200 0.174 0.000 2.603 25 E HA 0.538 4.895 4.350 0.012 0.000 0.218 25 E C 0.111 176.330 176.600 -0.635 0.000 0.878 25 E CA 0.061 56.405 56.400 -0.094 0.000 1.348 25 E CB 1.177 30.869 29.700 -0.013 0.000 1.318 25 E HN 0.075 nan 8.360 nan 0.000 0.673 26 A N 1.185 123.494 122.820 -0.852 0.000 2.612 26 A HA 0.584 4.911 4.320 0.012 0.000 0.293 26 A C -2.936 174.205 177.584 -0.739 0.000 1.075 26 A CA -1.430 50.089 52.037 -0.864 0.000 0.680 26 A CB 0.939 19.697 19.000 -0.404 0.000 1.279 26 A HN -0.206 nan 8.150 nan 0.000 0.411 27 P HA 0.120 nan 4.420 nan 0.000 0.267 27 P C -0.368 176.528 177.300 -0.673 0.000 1.200 27 P CA 0.307 62.976 63.100 -0.717 0.000 0.772 27 P CB 0.436 31.592 31.700 -0.907 0.000 0.855 28 Q N 1.615 120.889 119.800 -0.876 0.000 2.237 28 Q HA 0.097 4.444 4.340 0.012 0.000 0.252 28 Q C 0.365 175.830 176.000 -0.892 0.000 0.877 28 Q CA -0.071 55.231 55.803 -0.835 0.000 1.011 28 Q CB -0.063 28.385 28.738 -0.484 0.000 1.118 28 Q HN 0.543 nan 8.270 nan 0.000 0.458 29 Y N -0.245 119.688 120.300 -0.610 0.000 2.569 29 Y HA -0.214 4.342 4.550 0.012 0.000 0.293 29 Y C 1.809 177.527 175.900 -0.304 0.000 1.144 29 Y CA 0.440 58.272 58.100 -0.447 0.000 1.321 29 Y CB -0.803 37.455 38.460 -0.337 0.000 0.982 29 Y HN 0.367 nan 8.280 nan 0.000 0.558 30 Y N -2.864 117.360 120.300 -0.127 0.000 2.578 30 Y HA 0.181 4.738 4.550 0.012 0.000 0.297 30 Y C 1.381 177.049 175.900 -0.386 0.000 1.176 30 Y CA 0.133 58.108 58.100 -0.209 0.000 1.315 30 Y CB -1.026 37.268 38.460 -0.276 0.000 1.031 30 Y HN 0.050 nan 8.280 nan 0.000 0.524 31 L N 0.152 120.918 121.223 -0.761 0.000 2.354 31 L HA 0.473 4.820 4.340 0.012 0.000 0.212 31 L C 0.990 177.781 176.870 -0.132 0.000 1.091 31 L CA 0.398 54.919 54.840 -0.531 0.000 0.828 31 L CB 0.036 41.810 42.059 -0.474 0.000 0.973 31 L HN 0.347 nan 8.230 nan 0.000 0.461 32 A N -1.155 121.639 122.820 -0.043 0.000 2.586 32 A HA 0.489 4.815 4.320 0.012 0.000 0.290 32 A C -1.165 176.421 177.584 0.004 0.000 1.086 32 A CA -0.751 51.271 52.037 -0.025 0.000 0.665 32 A CB 0.858 19.776 19.000 -0.136 0.000 1.279 32 A HN -0.103 nan 8.150 nan 0.000 0.423 33 E N 0.447 120.554 120.200 -0.155 0.000 2.413 33 E HA 0.169 4.526 4.350 0.012 0.000 0.263 33 E C -1.776 174.665 176.600 -0.266 0.000 1.015 33 E CA -1.527 54.745 56.400 -0.213 0.000 0.916 33 E CB 0.252 29.763 29.700 -0.314 0.000 0.947 33 E HN 0.252 nan 8.360 nan 0.000 0.440 34 P HA -0.137 nan 4.420 nan 0.000 0.220 34 P C 1.293 178.504 177.300 -0.150 0.000 1.148 34 P CA 1.164 64.042 63.100 -0.370 0.000 0.803 34 P CB -0.064 31.252 31.700 -0.640 0.000 0.782 35 W N -0.081 121.191 121.300 -0.046 0.000 2.465 35 W HA -0.049 4.618 4.660 0.011 0.000 0.268 35 W C 1.216 177.736 176.519 0.002 0.000 1.242 35 W CA 0.536 57.863 57.345 -0.029 0.000 1.248 35 W CB -1.438 27.996 29.460 -0.043 0.000 1.118 35 W HN 0.092 nan 8.180 nan 0.000 0.587 36 Q N 0.305 119.512 119.800 -0.989 0.000 2.119 36 Q HA -0.148 4.199 4.340 0.012 0.000 0.201 36 Q C 2.109 177.853 176.000 -0.426 0.000 0.972 36 Q CA 1.835 57.070 55.803 -0.947 0.000 0.847 36 Q CB -0.624 27.418 28.738 -1.160 0.000 0.903 36 Q HN 0.223 nan 8.270 nan 0.000 0.433 37 F N 0.599 120.367 119.950 -0.303 0.000 2.171 37 F HA -0.181 4.353 4.527 0.012 0.000 0.300 37 F C 2.525 178.266 175.800 -0.099 0.000 1.090 37 F CA 1.123 59.029 58.000 -0.157 0.000 1.293 37 F CB -0.286 38.718 39.000 0.006 0.000 1.013 37 F HN -0.051 nan 8.300 nan 0.000 0.486 38 S N -0.002 115.772 115.700 0.122 0.000 2.382 38 S HA -0.235 4.242 4.470 0.012 0.000 0.228 38 S C 2.076 176.725 174.600 0.082 0.000 1.027 38 S CA 1.272 59.532 58.200 0.101 0.000 0.991 38 S CB -0.390 62.884 63.200 0.124 0.000 0.823 38 S HN 0.335 nan 8.310 nan 0.000 0.469 39 M N 0.912 120.552 119.600 0.068 0.000 2.059 39 M HA -0.086 4.401 4.480 0.012 0.000 0.259 39 M C 2.083 178.383 176.300 -0.000 0.000 1.072 39 M CA 1.510 56.843 55.300 0.056 0.000 1.117 39 M CB -0.656 31.960 32.600 0.027 0.000 1.320 39 M HN 0.268 nan 8.290 nan 0.000 0.408 40 L N -0.259 120.869 121.223 -0.158 0.000 2.013 40 L HA -0.270 4.077 4.340 0.012 0.000 0.212 40 L C 2.783 179.677 176.870 0.040 0.000 1.073 40 L CA 1.526 56.228 54.840 -0.229 0.000 0.753 40 L CB -1.112 40.651 42.059 -0.494 0.000 0.890 40 L HN 0.368 nan 8.230 nan 0.000 0.432 41 A N 0.080 122.929 122.820 0.049 0.000 1.851 41 A HA -0.247 4.080 4.320 0.012 0.000 0.216 41 A C 2.564 180.232 177.584 0.140 0.000 1.195 41 A CA 2.189 54.286 52.037 0.099 0.000 0.622 41 A CB -0.993 18.052 19.000 0.074 0.000 0.831 41 A HN 0.428 nan 8.150 nan 0.000 0.444 42 A N -1.321 121.572 122.820 0.122 0.000 1.869 42 A HA -0.215 4.112 4.320 0.012 0.000 0.218 42 A C 2.161 179.896 177.584 0.251 0.000 1.203 42 A CA 2.132 54.256 52.037 0.145 0.000 0.638 42 A CB -1.171 17.901 19.000 0.120 0.000 0.831 42 A HN 0.886 nan 8.150 nan 0.000 0.450 43 Y N 0.039 120.401 120.300 0.102 0.000 2.014 43 Y HA -0.319 4.238 4.550 0.011 0.000 0.272 43 Y C 2.367 178.358 175.900 0.153 0.000 1.164 43 Y CA 2.497 60.663 58.100 0.111 0.000 1.114 43 Y CB -0.455 38.036 38.460 0.051 0.000 0.961 43 Y HN 0.262 nan 8.280 nan 0.000 0.489 44 M N -0.821 118.834 119.600 0.091 0.000 2.192 44 M HA -0.270 4.217 4.480 0.012 0.000 0.259 44 M C 2.184 178.506 176.300 0.037 0.000 1.071 44 M CA 1.546 56.836 55.300 -0.017 0.000 1.082 44 M CB -1.784 30.892 32.600 0.127 0.000 1.373 44 M HN 0.500 nan 8.290 nan 0.000 0.408 45 F N 0.692 120.633 119.950 -0.015 0.000 2.163 45 F HA -0.112 4.422 4.527 0.012 0.000 0.297 45 F C 2.005 177.805 175.800 -0.000 0.000 1.094 45 F CA 1.223 59.232 58.000 0.015 0.000 1.290 45 F CB -0.207 38.817 39.000 0.040 0.000 1.017 45 F HN 0.010 nan 8.300 nan 0.000 0.483 46 L N -0.452 120.820 121.223 0.083 0.000 2.093 46 L HA -0.218 4.129 4.340 0.012 0.000 0.208 46 L C 2.445 179.251 176.870 -0.107 0.000 1.085 46 L CA 0.941 55.776 54.840 -0.008 0.000 0.755 46 L CB -0.871 41.230 42.059 0.070 0.000 0.904 46 L HN 0.215 nan 8.230 nan 0.000 0.435 47 L N -0.084 121.029 121.223 -0.183 0.000 1.976 47 L HA -0.245 4.102 4.340 0.012 0.000 0.209 47 L C 2.562 179.405 176.870 -0.045 0.000 1.071 47 L CA 1.557 56.321 54.840 -0.127 0.000 0.746 47 L CB -0.413 41.544 42.059 -0.172 0.000 0.890 47 L HN 0.191 nan 8.230 nan 0.000 0.432 48 I N -0.623 119.914 120.570 -0.055 0.000 2.208 48 I HA -0.379 3.798 4.170 0.012 0.000 0.245 48 I C 2.654 178.694 176.117 -0.128 0.000 1.097 48 I CA 1.595 62.845 61.300 -0.082 0.000 1.363 48 I CB -0.280 37.663 38.000 -0.095 0.000 1.051 48 I HN 0.375 nan 8.210 nan 0.000 0.413 49 M N 0.529 119.981 119.600 -0.246 0.000 2.213 49 M HA -0.201 4.286 4.480 0.012 0.000 0.263 49 M C 2.065 178.337 176.300 -0.046 0.000 1.062 49 M CA 1.847 57.029 55.300 -0.196 0.000 1.105 49 M CB 0.132 32.539 32.600 -0.321 0.000 1.385 49 M HN 0.185 nan 8.290 nan 0.000 0.417 50 L N -1.123 120.076 121.223 -0.041 0.000 2.121 50 L HA 0.110 4.456 4.340 0.012 0.000 0.200 50 L C 2.604 179.474 176.870 -0.001 0.000 1.077 50 L CA 0.984 55.821 54.840 -0.006 0.000 0.766 50 L CB -1.144 40.916 42.059 0.002 0.000 0.931 50 L HN 0.408 nan 8.230 nan 0.000 0.452 51 G N -0.358 108.434 108.800 -0.013 0.000 2.462 51 G HA2 -0.328 3.639 3.960 0.012 0.000 0.220 51 G HA3 -0.328 3.639 3.960 0.012 0.000 0.220 51 G C 1.374 176.264 174.900 -0.017 0.000 1.121 51 G CA 0.623 45.700 45.100 -0.037 0.000 0.758 51 G HN 0.233 nan 8.290 nan 0.000 0.559 52 F N 2.923 122.787 119.950 -0.143 0.000 2.037 52 F HA 0.081 4.615 4.527 0.012 0.000 0.291 52 F C 0.136 175.956 175.800 0.033 0.000 1.137 52 F CA 0.695 58.622 58.000 -0.123 0.000 1.178 52 F CB -1.112 37.805 39.000 -0.139 0.000 0.995 52 F HN 0.045 nan 8.300 nan 0.000 0.472 53 P HA -0.260 nan 4.420 nan 0.000 0.216 53 P C 2.226 179.430 177.300 -0.160 0.000 1.157 53 P CA 2.381 65.293 63.100 -0.313 0.000 0.880 53 P CB -0.322 31.327 31.700 -0.086 0.000 0.791 54 I N -0.514 120.009 120.570 -0.079 0.000 2.264 54 I HA -0.219 3.958 4.170 0.012 0.000 0.248 54 I C 2.410 178.510 176.117 -0.027 0.000 1.111 54 I CA 1.388 62.671 61.300 -0.028 0.000 1.382 54 I CB -0.543 37.453 38.000 -0.007 0.000 1.060 54 I HN -0.017 nan 8.210 nan 0.000 0.418 55 N N -0.084 118.585 118.700 -0.052 0.000 2.336 55 N HA -0.083 4.664 4.740 0.012 0.000 0.177 55 N C 1.754 177.254 175.510 -0.016 0.000 1.018 55 N CA 0.771 53.806 53.050 -0.026 0.000 0.878 55 N CB -0.076 38.395 38.487 -0.026 0.000 0.997 55 N HN 0.207 nan 8.380 nan 0.000 0.433 56 F N 2.895 122.702 119.950 -0.238 0.000 2.075 56 F HA -0.099 4.435 4.527 0.012 0.000 0.297 56 F C 2.175 177.929 175.800 -0.078 0.000 1.113 56 F CA 0.796 58.664 58.000 -0.221 0.000 1.218 56 F CB -0.658 37.970 39.000 -0.620 0.000 0.984 56 F HN -0.097 nan 8.300 nan 0.000 0.472 57 L N 0.627 121.676 121.223 -0.290 0.000 1.965 57 L HA -0.317 4.030 4.340 0.012 0.000 0.226 57 L C 2.260 179.044 176.870 -0.143 0.000 1.083 57 L CA 2.882 57.586 54.840 -0.226 0.000 0.790 57 L CB -1.616 40.408 42.059 -0.058 0.000 0.898 57 L HN 0.270 nan 8.230 nan 0.000 0.439 58 T N 0.756 115.319 114.554 0.016 0.000 2.714 58 T HA -0.260 4.097 4.350 0.012 0.000 0.268 58 T C 1.754 176.506 174.700 0.087 0.000 1.036 58 T CA 1.905 64.124 62.100 0.199 0.000 1.148 58 T CB -0.420 68.532 68.868 0.140 0.000 0.856 58 T HN 0.328 nan 8.240 nan 0.000 0.462 59 L N 0.063 121.245 121.223 -0.067 0.000 2.007 59 L HA 0.071 4.418 4.340 0.012 0.000 0.205 59 L C 2.073 178.879 176.870 -0.106 0.000 1.073 59 L CA 1.637 56.434 54.840 -0.072 0.000 0.744 59 L CB -1.224 40.793 42.059 -0.071 0.000 0.898 59 L HN 0.369 nan 8.230 nan 0.000 0.435 60 Y N -0.881 119.172 120.300 -0.412 0.000 2.256 60 Y HA -0.212 4.345 4.550 0.012 0.000 0.288 60 Y C 2.213 178.030 175.900 -0.138 0.000 1.155 60 Y CA 1.748 59.656 58.100 -0.320 0.000 1.203 60 Y CB 0.035 38.198 38.460 -0.496 0.000 0.980 60 Y HN 0.082 nan 8.280 nan 0.000 0.530 61 V N -0.533 119.242 119.914 -0.233 0.000 2.323 61 V HA -0.290 3.837 4.120 0.012 0.000 0.244 61 V C 2.170 178.251 176.094 -0.021 0.000 1.041 61 V CA 2.409 64.613 62.300 -0.160 0.000 1.025 61 V CB -0.948 30.826 31.823 -0.082 0.000 0.656 61 V HN 0.439 nan 8.190 nan 0.000 0.451 62 T N 0.000 114.605 114.554 0.086 0.000 2.929 62 T HA -0.134 4.223 4.350 0.012 0.000 0.271 62 T C 1.812 176.491 174.700 -0.035 0.000 1.085 62 T CA 1.424 63.573 62.100 0.082 0.000 1.125 62 T CB -0.112 68.782 68.868 0.044 0.000 0.874 62 T HN 0.301 nan 8.240 nan 0.000 0.494 63 V N 1.259 121.109 119.914 -0.106 0.000 2.302 63 V HA -0.105 4.022 4.120 0.012 0.000 0.243 63 V C 2.686 178.675 176.094 -0.176 0.000 1.036 63 V CA 1.340 63.571 62.300 -0.115 0.000 1.020 63 V CB -0.631 31.148 31.823 -0.072 0.000 0.657 63 V HN 0.405 nan 8.190 nan 0.000 0.453 64 Q N 0.096 119.674 119.800 -0.371 0.000 2.084 64 Q HA -0.204 4.143 4.340 0.012 0.000 0.202 64 Q C 0.764 176.543 176.000 -0.368 0.000 0.978 64 Q CA 1.281 56.824 55.803 -0.435 0.000 0.844 64 Q CB -0.163 28.124 28.738 -0.751 0.000 0.898 64 Q HN 0.632 nan 8.270 nan 0.000 0.426 65 H N 1.654 120.608 119.070 -0.194 0.000 3.109 65 H HA 0.047 4.610 4.556 0.012 0.000 0.266 65 H C 0.634 175.910 175.328 -0.087 0.000 1.334 65 H CA -0.028 55.943 56.048 -0.128 0.000 1.456 65 H CB 0.992 30.680 29.762 -0.125 0.000 1.587 65 H HN 0.095 nan 8.280 nan 0.000 0.500 66 K N 1.534 121.923 120.400 -0.019 0.000 2.366 66 K HA -0.136 4.191 4.320 0.012 0.000 0.202 66 K C 1.521 178.131 176.600 0.017 0.000 1.045 66 K CA 1.012 57.294 56.287 -0.008 0.000 0.934 66 K CB 0.260 32.748 32.500 -0.019 0.000 0.746 66 K HN 0.342 nan 8.250 nan 0.000 0.470 67 K N -0.245 120.178 120.400 0.040 0.000 2.361 67 K HA 0.160 4.487 4.320 0.012 0.000 0.194 67 K C 0.328 176.948 176.600 0.033 0.000 1.032 67 K CA 0.091 56.398 56.287 0.034 0.000 1.048 67 K CB 0.433 32.952 32.500 0.033 0.000 0.842 67 K HN 0.140 nan 8.250 nan 0.000 0.526 68 L N 3.074 124.320 121.223 0.038 0.000 2.388 68 L HA 0.074 4.421 4.340 0.012 0.000 0.252 68 L C 0.627 177.473 176.870 -0.041 0.000 1.357 68 L CA 0.109 54.968 54.840 0.032 0.000 1.214 68 L CB -0.162 41.945 42.059 0.079 0.000 1.392 68 L HN -0.145 nan 8.230 nan 0.000 0.432 69 R N 0.116 120.610 120.500 -0.010 0.000 2.659 69 R HA 0.148 4.495 4.340 0.012 0.000 0.418 69 R C 0.639 177.040 176.300 0.169 0.000 1.076 69 R CA -0.088 56.005 56.100 -0.011 0.000 1.093 69 R CB 0.320 30.672 30.300 0.088 0.000 1.400 69 R HN 0.442 nan 8.270 nan 0.000 0.583 70 T N -2.257 112.371 114.554 0.123 0.000 2.754 70 T HA 0.231 4.588 4.350 0.012 0.000 0.286 70 T C -1.657 173.205 174.700 0.269 0.000 0.997 70 T CA -1.212 60.991 62.100 0.171 0.000 0.982 70 T CB 1.486 70.421 68.868 0.113 0.000 1.027 70 T HN -0.198 nan 8.240 nan 0.000 0.529 71 P HA -0.008 nan 4.420 nan 0.000 0.218 71 P C 1.646 179.021 177.300 0.124 0.000 1.148 71 P CA 0.401 63.596 63.100 0.157 0.000 0.822 71 P CB -0.056 31.629 31.700 -0.026 0.000 0.784 72 L N -0.525 120.732 121.223 0.057 0.000 2.093 72 L HA -0.033 4.314 4.340 0.012 0.000 0.208 72 L C 1.279 178.101 176.870 -0.079 0.000 1.085 72 L CA 1.714 56.538 54.840 -0.027 0.000 0.755 72 L CB -0.763 41.291 42.059 -0.009 0.000 0.904 72 L HN -0.103 nan 8.230 nan 0.000 0.435 73 N N -1.436 117.254 118.700 -0.016 0.000 2.421 73 N HA -0.060 4.687 4.740 0.012 0.000 0.201 73 N C 0.313 175.664 175.510 -0.265 0.000 1.198 73 N CA 0.521 53.508 53.050 -0.104 0.000 0.838 73 N CB 0.167 38.613 38.487 -0.069 0.000 1.011 73 N HN 0.464 nan 8.380 nan 0.000 0.463 74 Y N -0.425 119.850 120.300 -0.041 0.000 2.736 74 Y HA 0.249 4.806 4.550 0.012 0.000 0.272 74 Y C 1.912 177.796 175.900 -0.026 0.000 1.118 74 Y CA -0.266 57.828 58.100 -0.011 0.000 1.248 74 Y CB 0.197 38.663 38.460 0.011 0.000 1.437 74 Y HN -0.093 nan 8.280 nan 0.000 0.481 75 I N 0.185 120.816 120.570 0.101 0.000 2.394 75 I HA -0.219 3.958 4.170 0.012 0.000 0.251 75 I C 1.812 177.879 176.117 -0.083 0.000 1.136 75 I CA 1.653 62.964 61.300 0.017 0.000 1.425 75 I CB -0.933 37.050 38.000 -0.029 0.000 1.079 75 I HN 0.258 nan 8.210 nan 0.000 0.425 76 L N -0.653 120.439 121.223 -0.217 0.000 2.249 76 L HA -0.075 4.272 4.340 0.012 0.000 0.207 76 L C 2.269 179.007 176.870 -0.220 0.000 1.090 76 L CA 0.237 54.864 54.840 -0.356 0.000 0.802 76 L CB -0.318 41.232 42.059 -0.848 0.000 0.947 76 L HN 0.141 nan 8.230 nan 0.000 0.453 77 L N 0.564 121.699 121.223 -0.146 0.000 2.141 77 L HA -0.174 4.173 4.340 0.012 0.000 0.209 77 L C 2.006 178.904 176.870 0.047 0.000 1.094 77 L CA 2.029 56.837 54.840 -0.053 0.000 0.763 77 L CB -0.808 41.211 42.059 -0.066 0.000 0.908 77 L HN 0.413 nan 8.230 nan 0.000 0.437 78 N N -1.223 117.536 118.700 0.098 0.000 2.416 78 N HA -0.162 4.585 4.740 0.012 0.000 0.177 78 N C 1.632 177.246 175.510 0.173 0.000 1.036 78 N CA 0.971 54.158 53.050 0.228 0.000 0.901 78 N CB -0.295 38.377 38.487 0.309 0.000 0.976 78 N HN 0.326 nan 8.380 nan 0.000 0.444 79 L N 0.016 121.260 121.223 0.035 0.000 2.179 79 L HA 0.354 4.701 4.340 0.012 0.000 0.208 79 L C 2.131 178.983 176.870 -0.029 0.000 1.096 79 L CA 1.237 56.057 54.840 -0.034 0.000 0.779 79 L CB -0.834 41.156 42.059 -0.115 0.000 0.922 79 L HN 0.288 nan 8.230 nan 0.000 0.443 80 A N -1.555 121.254 122.820 -0.020 0.000 1.970 80 A HA -0.040 4.287 4.320 0.012 0.000 0.216 80 A C 2.154 179.775 177.584 0.061 0.000 1.170 80 A CA 1.427 53.458 52.037 -0.010 0.000 0.645 80 A CB -0.654 18.337 19.000 -0.015 0.000 0.816 80 A HN 0.234 nan 8.150 nan 0.000 0.447 81 V N -0.045 119.956 119.914 0.146 0.000 2.307 81 V HA -0.198 3.929 4.120 0.012 0.000 0.245 81 V C 3.011 179.336 176.094 0.385 0.000 1.045 81 V CA 1.755 64.214 62.300 0.264 0.000 1.024 81 V CB -1.343 30.707 31.823 0.378 0.000 0.651 81 V HN 0.551 nan 8.190 nan 0.000 0.449 82 A N 0.010 123.032 122.820 0.336 0.000 2.024 82 A HA -0.259 4.068 4.320 0.012 0.000 0.220 82 A C 1.912 179.584 177.584 0.146 0.000 1.164 82 A CA 2.129 54.310 52.037 0.241 0.000 0.643 82 A CB -0.544 18.427 19.000 -0.048 0.000 0.806 82 A HN 0.576 nan 8.150 nan 0.000 0.451 83 D N -0.103 120.322 120.400 0.043 0.000 2.120 83 D HA -0.024 4.623 4.640 0.012 0.000 0.202 83 D C 1.931 178.151 176.300 -0.133 0.000 0.972 83 D CA 0.751 54.692 54.000 -0.097 0.000 0.837 83 D CB -0.418 40.297 40.800 -0.141 0.000 0.989 83 D HN 0.426 nan 8.370 nan 0.000 0.469 84 L N -0.120 121.068 121.223 -0.059 0.000 2.129 84 L HA -0.188 4.159 4.340 0.012 0.000 0.212 84 L C 2.256 179.023 176.870 -0.171 0.000 1.087 84 L CA 0.827 55.588 54.840 -0.132 0.000 0.757 84 L CB -0.333 41.714 42.059 -0.019 0.000 0.896 84 L HN -0.035 nan 8.230 nan 0.000 0.434 85 F N -0.659 119.298 119.950 0.011 0.000 2.206 85 F HA -0.151 4.382 4.527 0.011 0.000 0.298 85 F C 2.452 178.191 175.800 -0.101 0.000 1.090 85 F CA 1.239 59.264 58.000 0.042 0.000 1.323 85 F CB -0.329 38.815 39.000 0.240 0.000 1.028 85 F HN -0.033 nan 8.300 nan 0.000 0.492 86 M N -0.963 118.652 119.600 0.025 0.000 2.077 86 M HA -0.189 4.298 4.480 0.012 0.000 0.261 86 M C 2.174 178.224 176.300 -0.416 0.000 1.070 86 M CA 1.239 56.443 55.300 -0.160 0.000 1.125 86 M CB -0.641 31.752 32.600 -0.344 0.000 1.339 86 M HN -0.087 nan 8.290 nan 0.000 0.409 87 V N 0.513 120.021 119.914 -0.676 0.000 2.220 87 V HA -0.322 3.805 4.120 0.012 0.000 0.250 87 V C 2.134 178.017 176.094 -0.352 0.000 1.053 87 V CA 2.312 64.220 62.300 -0.654 0.000 1.019 87 V CB -0.855 30.521 31.823 -0.744 0.000 0.646 87 V HN 0.292 nan 8.190 nan 0.000 0.455 88 F N 1.148 121.001 119.950 -0.163 0.000 2.234 88 F HA 0.079 4.613 4.527 0.012 0.000 0.299 88 F C 2.258 177.933 175.800 -0.209 0.000 1.087 88 F CA 0.728 58.628 58.000 -0.168 0.000 1.340 88 F CB -1.647 37.220 39.000 -0.221 0.000 1.031 88 F HN 0.199 nan 8.300 nan 0.000 0.500 89 G N 0.005 108.689 108.800 -0.194 0.000 2.806 89 G HA2 -0.171 3.796 3.960 0.012 0.000 0.214 89 G HA3 -0.171 3.796 3.960 0.012 0.000 0.214 89 G C 1.910 176.624 174.900 -0.309 0.000 1.331 89 G CA 1.144 45.835 45.100 -0.682 0.000 0.807 89 G HN 0.498 nan 8.290 nan 0.000 0.644 90 G N -1.698 107.144 108.800 0.069 0.000 2.944 90 G HA2 0.276 4.243 3.960 0.012 0.000 0.223 90 G HA3 0.276 4.243 3.960 0.012 0.000 0.223 90 G C 1.358 176.455 174.900 0.329 0.000 1.071 90 G CA 0.072 45.335 45.100 0.272 0.000 0.806 90 G HN 0.230 nan 8.290 nan 0.000 0.538 91 F N 2.961 122.928 119.950 0.028 0.000 2.171 91 F HA -0.095 4.439 4.527 0.012 0.000 0.300 91 F C 3.111 178.946 175.800 0.059 0.000 1.090 91 F CA 1.634 59.644 58.000 0.016 0.000 1.293 91 F CB -0.757 38.208 39.000 -0.059 0.000 1.013 91 F HN 0.211 nan 8.300 nan 0.000 0.486 92 T N -3.220 111.492 114.554 0.262 0.000 2.614 92 T HA -0.210 4.147 4.350 0.012 0.000 0.263 92 T C 2.032 176.866 174.700 0.223 0.000 1.055 92 T CA 1.962 64.192 62.100 0.217 0.000 1.162 92 T CB -1.209 67.778 68.868 0.199 0.000 0.863 92 T HN 0.171 nan 8.240 nan 0.000 0.414 93 T N 1.734 116.427 114.554 0.232 0.000 2.469 93 T HA -0.237 4.120 4.350 0.012 0.000 0.254 93 T C 2.119 176.961 174.700 0.237 0.000 1.214 93 T CA 2.832 65.100 62.100 0.281 0.000 1.202 93 T CB -1.447 67.625 68.868 0.340 0.000 0.864 93 T HN 0.687 nan 8.240 nan 0.000 0.408 94 T N 1.458 116.133 114.554 0.201 0.000 2.774 94 T HA -0.232 4.125 4.350 0.012 0.000 0.264 94 T C 1.858 176.615 174.700 0.095 0.000 1.037 94 T CA 1.784 63.951 62.100 0.112 0.000 1.152 94 T CB -0.505 68.393 68.868 0.050 0.000 0.842 94 T HN 0.215 nan 8.240 nan 0.000 0.483 95 L N -0.296 121.002 121.223 0.125 0.000 2.027 95 L HA 0.107 4.454 4.340 0.012 0.000 0.206 95 L C 2.085 179.007 176.870 0.086 0.000 1.074 95 L CA 2.021 56.937 54.840 0.127 0.000 0.745 95 L CB -1.379 40.777 42.059 0.161 0.000 0.898 95 L HN 0.451 nan 8.230 nan 0.000 0.433 96 Y N 0.170 120.455 120.300 -0.025 0.000 2.256 96 Y HA -0.272 4.285 4.550 0.012 0.000 0.288 96 Y C 2.367 178.109 175.900 -0.264 0.000 1.155 96 Y CA 2.332 60.335 58.100 -0.161 0.000 1.203 96 Y CB -0.382 37.984 38.460 -0.157 0.000 0.980 96 Y HN 0.253 nan 8.280 nan 0.000 0.530 97 T N -1.207 113.304 114.554 -0.071 0.000 2.777 97 T HA -0.146 4.211 4.350 0.012 0.000 0.266 97 T C 2.064 176.655 174.700 -0.182 0.000 1.040 97 T CA 1.633 63.569 62.100 -0.275 0.000 1.141 97 T CB -0.283 68.283 68.868 -0.503 0.000 0.868 97 T HN 0.287 nan 8.240 nan 0.000 0.444 98 S N 0.950 116.624 115.700 -0.043 0.000 2.406 98 S HA 0.167 4.644 4.470 0.012 0.000 0.228 98 S C 1.937 176.598 174.600 0.101 0.000 1.020 98 S CA 0.455 58.708 58.200 0.089 0.000 0.965 98 S CB -0.262 62.990 63.200 0.086 0.000 0.798 98 S HN 0.337 nan 8.310 nan 0.000 0.488 99 L N 0.219 121.444 121.223 0.003 0.000 2.141 99 L HA -0.064 4.283 4.340 0.012 0.000 0.209 99 L C 1.252 178.217 176.870 0.158 0.000 1.094 99 L CA 1.175 56.036 54.840 0.035 0.000 0.763 99 L CB -0.191 41.822 42.059 -0.078 0.000 0.908 99 L HN 0.334 nan 8.230 nan 0.000 0.437 100 H N -1.114 117.803 119.070 -0.256 0.000 2.528 100 H HA 0.270 4.833 4.556 0.012 0.000 0.282 100 H C 1.441 176.682 175.328 -0.144 0.000 1.097 100 H CA -0.035 55.887 56.048 -0.210 0.000 1.121 100 H CB 0.285 29.841 29.762 -0.343 0.000 1.590 100 H HN 0.243 nan 8.280 nan 0.000 0.553 101 G N 0.617 109.361 108.800 -0.093 0.000 2.205 101 G HA2 -0.334 3.633 3.960 0.012 0.000 0.269 101 G HA3 -0.334 3.633 3.960 0.012 0.000 0.269 101 G C 0.018 174.758 174.900 -0.267 0.000 0.977 101 G CA 1.324 46.151 45.100 -0.455 0.000 0.652 101 G HN 0.626 nan 8.290 nan 0.000 0.539 102 Y N -3.498 116.628 120.300 -0.290 0.000 2.702 102 Y HA 0.642 5.199 4.550 0.012 0.000 0.336 102 Y C -0.855 174.933 175.900 -0.186 0.000 1.203 102 Y CA -3.251 54.702 58.100 -0.246 0.000 1.072 102 Y CB 0.165 38.494 38.460 -0.220 0.000 1.327 102 Y HN 0.040 nan 8.280 nan 0.000 0.456 103 F N 3.573 123.418 119.950 -0.175 0.000 2.556 103 F HA 0.221 4.755 4.527 0.011 0.000 0.344 103 F C 1.618 177.237 175.800 -0.302 0.000 1.255 103 F CA 0.343 58.278 58.000 -0.107 0.000 1.091 103 F CB 0.392 39.556 39.000 0.273 0.000 1.325 103 F HN 0.631 nan 8.300 nan 0.000 0.627 104 V N 0.854 120.394 119.914 -0.622 0.000 2.358 104 V HA -0.244 3.883 4.120 0.012 0.000 0.246 104 V C 1.751 177.806 176.094 -0.066 0.000 1.047 104 V CA 1.491 63.466 62.300 -0.542 0.000 1.035 104 V CB -0.962 30.530 31.823 -0.552 0.000 0.658 104 V HN 0.409 nan 8.190 nan 0.000 0.452 105 F N 2.848 122.876 119.950 0.131 0.000 2.772 105 F HA 0.528 5.062 4.527 0.012 0.000 0.302 105 F C 1.886 177.757 175.800 0.119 0.000 1.225 105 F CA -0.019 58.045 58.000 0.107 0.000 1.429 105 F CB -1.461 37.581 39.000 0.070 0.000 1.104 105 F HN 0.533 nan 8.300 nan 0.000 0.550 106 G N 1.770 110.775 108.800 0.341 0.000 2.581 106 G HA2 -0.319 3.648 3.960 0.012 0.000 0.291 106 G HA3 -0.319 3.648 3.960 0.012 0.000 0.291 106 G C -1.124 173.654 174.900 -0.204 0.000 1.277 106 G CA 0.071 45.236 45.100 0.110 0.000 0.959 106 G HN 0.219 nan 8.290 nan 0.000 0.554 107 P HA -0.081 nan 4.420 nan 0.000 0.218 107 P C 1.843 179.065 177.300 -0.131 0.000 1.149 107 P CA 2.663 65.459 63.100 -0.507 0.000 0.817 107 P CB -0.433 30.985 31.700 -0.470 0.000 0.785 108 T N 0.138 114.661 114.554 -0.051 0.000 2.635 108 T HA -0.159 4.198 4.350 0.012 0.000 0.267 108 T C 2.183 176.937 174.700 0.090 0.000 1.040 108 T CA 2.111 64.220 62.100 0.015 0.000 1.156 108 T CB -1.396 67.481 68.868 0.015 0.000 0.863 108 T HN 0.212 nan 8.240 nan 0.000 0.430 109 G N 0.110 109.045 108.800 0.226 0.000 2.491 109 G HA2 -0.300 3.667 3.960 0.012 0.000 0.218 109 G HA3 -0.300 3.667 3.960 0.012 0.000 0.218 109 G C 1.967 176.992 174.900 0.210 0.000 1.180 109 G CA 1.071 46.399 45.100 0.380 0.000 0.774 109 G HN 0.577 nan 8.290 nan 0.000 0.562 110 c N 0.634 119.176 118.600 -0.096 0.000 2.403 110 c HA -0.075 4.502 4.570 0.012 0.000 0.279 110 c C 2.742 176.794 174.090 -0.063 0.000 1.269 110 c CA 1.192 57.308 56.329 -0.354 0.000 1.774 110 c CB -1.227 41.120 42.510 -0.270 0.000 1.993 110 c HN 0.460 nan 8.230 nan 0.000 0.496 111 N N -0.041 118.666 118.700 0.012 0.000 2.300 111 N HA 0.017 4.764 4.740 0.012 0.000 0.179 111 N C 1.641 177.134 175.510 -0.028 0.000 1.016 111 N CA 1.073 54.126 53.050 0.005 0.000 0.876 111 N CB -0.109 38.416 38.487 0.063 0.000 0.979 111 N HN 0.537 nan 8.380 nan 0.000 0.432 112 L N 0.769 122.075 121.223 0.138 0.000 2.145 112 L HA 0.038 4.385 4.340 0.012 0.000 0.201 112 L C 2.336 179.441 176.870 0.392 0.000 1.075 112 L CA 0.548 55.614 54.840 0.376 0.000 0.773 112 L CB -0.368 41.949 42.059 0.430 0.000 0.936 112 L HN -0.028 nan 8.230 nan 0.000 0.451 113 E N 0.891 121.270 120.200 0.299 0.000 2.273 113 E HA -0.195 4.162 4.350 0.012 0.000 0.198 113 E C 1.813 178.523 176.600 0.184 0.000 1.002 113 E CA 1.466 58.051 56.400 0.309 0.000 0.828 113 E CB 0.071 30.058 29.700 0.477 0.000 0.747 113 E HN 0.475 nan 8.360 nan 0.000 0.491 114 G N -0.977 107.814 108.800 -0.015 0.000 2.743 114 G HA2 -0.081 3.886 3.960 0.012 0.000 0.206 114 G HA3 -0.081 3.886 3.960 0.012 0.000 0.206 114 G C 1.229 175.797 174.900 -0.553 0.000 1.115 114 G CA 0.082 45.012 45.100 -0.283 0.000 0.782 114 G HN 0.247 nan 8.290 nan 0.000 0.524 115 F N 1.683 121.232 119.950 -0.669 0.000 1.992 115 F HA 0.143 4.677 4.527 0.012 0.000 0.292 115 F C 2.366 178.029 175.800 -0.229 0.000 1.192 115 F CA 0.912 58.602 58.000 -0.517 0.000 1.157 115 F CB -0.803 37.895 39.000 -0.504 0.000 0.981 115 F HN 0.079 nan 8.300 nan 0.000 0.483 116 F N 1.121 120.970 119.950 -0.169 0.000 2.079 116 F HA -0.370 4.164 4.527 0.012 0.000 0.296 116 F C 2.599 178.283 175.800 -0.193 0.000 1.084 116 F CA 2.017 59.877 58.000 -0.233 0.000 1.236 116 F CB -1.717 37.333 39.000 0.083 0.000 0.984 116 F HN 0.199 nan 8.300 nan 0.000 0.488 117 A N -0.443 122.452 122.820 0.125 0.000 1.865 117 A HA -0.224 4.103 4.320 0.012 0.000 0.217 117 A C 2.240 179.838 177.584 0.023 0.000 1.191 117 A CA 2.521 54.635 52.037 0.129 0.000 0.623 117 A CB -1.420 17.681 19.000 0.169 0.000 0.826 117 A HN 0.388 nan 8.150 nan 0.000 0.444 118 T N 0.293 114.827 114.554 -0.033 0.000 2.833 118 T HA -0.084 4.273 4.350 0.012 0.000 0.269 118 T C 1.742 176.322 174.700 -0.199 0.000 1.054 118 T CA 1.103 63.182 62.100 -0.036 0.000 1.135 118 T CB -0.337 68.606 68.868 0.123 0.000 0.869 118 T HN 0.355 nan 8.240 nan 0.000 0.466 119 L N 0.814 121.801 121.223 -0.394 0.000 1.913 119 L HA -0.033 4.314 4.340 0.012 0.000 0.217 119 L C 2.836 179.489 176.870 -0.362 0.000 1.086 119 L CA 2.098 56.624 54.840 -0.522 0.000 0.772 119 L CB -1.321 40.236 42.059 -0.836 0.000 0.887 119 L HN 0.374 nan 8.230 nan 0.000 0.432 120 G N -0.860 107.776 108.800 -0.274 0.000 2.503 120 G HA2 -0.318 3.648 3.960 0.012 0.000 0.221 120 G HA3 -0.318 3.648 3.960 0.012 0.000 0.221 120 G C 1.434 176.240 174.900 -0.157 0.000 1.131 120 G CA 0.937 45.916 45.100 -0.202 0.000 0.756 120 G HN 0.665 nan 8.290 nan 0.000 0.572 121 G N 0.256 108.989 108.800 -0.112 0.000 2.469 121 G HA2 -0.212 3.755 3.960 0.012 0.000 0.219 121 G HA3 -0.212 3.755 3.960 0.012 0.000 0.219 121 G C 1.688 176.376 174.900 -0.353 0.000 1.150 121 G CA 1.231 46.210 45.100 -0.201 0.000 0.763 121 G HN 0.393 nan 8.290 nan 0.000 0.561 122 E N 0.285 120.293 120.200 -0.319 0.000 2.072 122 E HA -0.002 4.355 4.350 0.012 0.000 0.190 122 E C 2.710 179.155 176.600 -0.258 0.000 0.982 122 E CA 0.301 56.505 56.400 -0.327 0.000 0.803 122 E CB -0.209 29.342 29.700 -0.248 0.000 0.755 122 E HN 0.525 nan 8.360 nan 0.000 0.453 123 I N 1.003 121.418 120.570 -0.258 0.000 2.208 123 I HA -0.290 3.887 4.170 0.012 0.000 0.245 123 I C 2.422 178.424 176.117 -0.192 0.000 1.097 123 I CA 1.193 62.333 61.300 -0.267 0.000 1.363 123 I CB -0.335 37.386 38.000 -0.465 0.000 1.051 123 I HN 0.003 nan 8.210 nan 0.000 0.413 124 A N 0.518 123.235 122.820 -0.171 0.000 1.972 124 A HA -0.193 4.134 4.320 0.012 0.000 0.219 124 A C 2.235 179.652 177.584 -0.279 0.000 1.169 124 A CA 1.525 53.495 52.037 -0.110 0.000 0.635 124 A CB -0.600 18.448 19.000 0.080 0.000 0.810 124 A HN 0.441 nan 8.150 nan 0.000 0.446 125 L N -1.900 119.053 121.223 -0.449 0.000 2.049 125 L HA 0.025 4.372 4.340 0.012 0.000 0.203 125 L C 2.208 178.734 176.870 -0.573 0.000 1.074 125 L CA 1.725 56.047 54.840 -0.863 0.000 0.749 125 L CB -0.712 40.839 42.059 -0.847 0.000 0.907 125 L HN 0.540 nan 8.230 nan 0.000 0.439 126 W N -0.209 120.889 121.300 -0.336 0.000 2.363 126 W HA -0.143 4.523 4.660 0.010 0.000 0.296 126 W C 2.656 179.067 176.519 -0.179 0.000 1.212 126 W CA 0.905 58.104 57.345 -0.243 0.000 1.260 126 W CB -0.289 28.988 29.460 -0.305 0.000 1.131 126 W HN 0.097 nan 8.180 nan 0.000 0.530 127 S N 0.628 116.346 115.700 0.030 0.000 2.440 127 S HA -0.146 4.331 4.470 0.012 0.000 0.238 127 S C 1.652 176.225 174.600 -0.045 0.000 1.010 127 S CA 0.870 59.065 58.200 -0.008 0.000 0.972 127 S CB -0.351 62.809 63.200 -0.066 0.000 0.774 127 S HN 0.228 nan 8.310 nan 0.000 0.501 128 L N 0.327 121.474 121.223 -0.128 0.000 2.270 128 L HA 0.023 4.370 4.340 0.012 0.000 0.210 128 L C 2.022 178.841 176.870 -0.086 0.000 1.104 128 L CA 0.495 55.237 54.840 -0.164 0.000 0.804 128 L CB -0.220 41.637 42.059 -0.336 0.000 0.937 128 L HN 0.216 nan 8.230 nan 0.000 0.450 129 V N -1.011 118.908 119.914 0.008 0.000 2.346 129 V HA -0.163 3.964 4.120 0.012 0.000 0.244 129 V C 2.235 178.389 176.094 0.099 0.000 1.037 129 V CA 1.013 63.372 62.300 0.098 0.000 1.029 129 V CB 0.001 32.006 31.823 0.304 0.000 0.663 129 V HN 0.168 nan 8.190 nan 0.000 0.454 130 V N -0.138 119.857 119.914 0.135 0.000 3.330 130 V HA -0.134 3.993 4.120 0.012 0.000 0.273 130 V C 1.965 178.044 176.094 -0.025 0.000 1.179 130 V CA 1.251 63.593 62.300 0.070 0.000 1.174 130 V CB -0.381 31.520 31.823 0.131 0.000 0.794 130 V HN 0.359 nan 8.190 nan 0.000 0.527 131 L N -0.554 120.657 121.223 -0.021 0.000 2.467 131 L HA 0.391 4.738 4.340 0.012 0.000 0.213 131 L C 2.402 179.260 176.870 -0.019 0.000 1.053 131 L CA 1.621 56.433 54.840 -0.047 0.000 0.847 131 L CB -0.724 41.302 42.059 -0.055 0.000 1.075 131 L HN 0.171 nan 8.230 nan 0.000 0.479 132 A N -0.029 122.789 122.820 -0.003 0.000 1.877 132 A HA -0.151 4.176 4.320 0.012 0.000 0.216 132 A C 2.088 179.725 177.584 0.087 0.000 1.186 132 A CA 1.597 53.651 52.037 0.029 0.000 0.620 132 A CB -0.572 18.433 19.000 0.009 0.000 0.822 132 A HN 0.251 nan 8.150 nan 0.000 0.443 133 I N 0.227 120.840 120.570 0.072 0.000 2.076 133 I HA -0.230 3.947 4.170 0.012 0.000 0.237 133 I C 2.545 178.777 176.117 0.191 0.000 1.059 133 I CA 1.827 63.203 61.300 0.127 0.000 1.317 133 I CB -1.512 36.527 38.000 0.066 0.000 1.037 133 I HN 0.480 nan 8.210 nan 0.000 0.398 134 E N 1.228 121.438 120.200 0.016 0.000 2.136 134 E HA -0.307 4.050 4.350 0.012 0.000 0.202 134 E C 2.311 179.020 176.600 0.182 0.000 1.019 134 E CA 1.841 58.195 56.400 -0.077 0.000 0.819 134 E CB -0.180 29.246 29.700 -0.457 0.000 0.739 134 E HN 0.242 nan 8.360 nan 0.000 0.458 135 R N -0.716 119.860 120.500 0.125 0.000 2.096 135 R HA -0.157 4.190 4.340 0.012 0.000 0.235 135 R C 2.337 178.744 176.300 0.178 0.000 1.127 135 R CA 1.558 57.738 56.100 0.135 0.000 0.968 135 R CB -0.816 29.543 30.300 0.099 0.000 0.861 135 R HN 0.311 nan 8.270 nan 0.000 0.440 136 Y N -0.466 119.894 120.300 0.101 0.000 2.184 136 Y HA -0.087 4.467 4.550 0.006 0.000 0.290 136 Y C 1.770 177.746 175.900 0.127 0.000 1.129 136 Y CA 1.444 59.599 58.100 0.093 0.000 1.144 136 Y CB -0.174 38.337 38.460 0.085 0.000 0.995 136 Y HN -0.145 nan 8.280 nan 0.000 0.513 137 V N 0.326 120.394 119.914 0.255 0.000 2.867 137 V HA -0.233 3.894 4.120 0.012 0.000 0.260 137 V C 2.088 178.262 176.094 0.132 0.000 1.099 137 V CA 1.613 64.033 62.300 0.200 0.000 1.122 137 V CB -0.814 31.289 31.823 0.467 0.000 0.708 137 V HN 0.567 nan 8.190 nan 0.000 0.490 138 V N -4.596 115.405 119.914 0.144 0.000 3.212 138 V HA 0.179 4.306 4.120 0.012 0.000 0.244 138 V C 1.854 177.951 176.094 0.005 0.000 1.151 138 V CA 0.831 63.191 62.300 0.100 0.000 1.119 138 V CB 0.475 32.392 31.823 0.157 0.000 0.838 138 V HN 0.171 nan 8.190 nan 0.000 0.470 139 V N -0.006 119.887 119.914 -0.036 0.000 2.300 139 V HA -0.075 4.052 4.120 0.012 0.000 0.241 139 V C 2.432 178.433 176.094 -0.155 0.000 1.034 139 V CA 2.266 64.522 62.300 -0.074 0.000 1.021 139 V CB -0.236 31.560 31.823 -0.045 0.000 0.662 139 V HN 0.638 nan 8.190 nan 0.000 0.458 140 C N -0.097 119.009 119.300 -0.324 0.000 2.613 140 C HA 0.206 4.673 4.460 0.012 0.000 0.273 140 C C 1.267 176.056 174.990 -0.335 0.000 1.304 140 C CA -0.918 57.863 59.018 -0.395 0.000 1.702 140 C CB -1.817 25.483 27.740 -0.734 0.000 1.792 140 C HN 0.564 nan 8.230 nan 0.000 0.588 141 K N 1.283 121.541 120.400 -0.237 0.000 4.989 141 K HA -0.236 4.091 4.320 0.012 0.000 0.313 141 K C -1.824 174.711 176.600 -0.109 0.000 0.687 141 K CA -0.039 56.176 56.287 -0.120 0.000 0.840 141 K CB 0.170 32.637 32.500 -0.056 0.000 2.050 141 K HN 0.304 nan 8.250 nan 0.000 0.358 142 P HA -0.140 nan 4.420 nan 0.000 0.218 142 P C 0.068 177.344 177.300 -0.040 0.000 1.149 142 P CA 1.145 64.216 63.100 -0.050 0.000 0.817 142 P CB 0.247 31.947 31.700 -0.001 0.000 0.785 143 M N -2.262 117.316 119.600 -0.036 0.000 2.679 143 M HA 0.228 4.715 4.480 0.012 0.000 0.287 143 M C 1.153 177.462 176.300 0.015 0.000 1.202 143 M CA 0.303 55.598 55.300 -0.008 0.000 0.911 143 M CB 0.574 33.195 32.600 0.034 0.000 1.556 143 M HN -0.451 nan 8.290 nan 0.000 0.511 144 S N 0.436 116.150 115.700 0.024 0.000 2.559 144 S HA 0.248 4.725 4.470 0.012 0.000 0.226 144 S C 0.032 174.644 174.600 0.021 0.000 1.000 144 S CA -0.256 57.954 58.200 0.016 0.000 0.948 144 S CB -0.303 62.902 63.200 0.008 0.000 0.870 144 S HN 0.744 nan 8.310 nan 0.000 0.497 145 N N 0.051 118.778 118.700 0.045 0.000 2.381 145 N HA 0.068 4.815 4.740 0.012 0.000 0.248 145 N C -0.864 174.675 175.510 0.050 0.000 1.430 145 N CA -0.312 52.755 53.050 0.029 0.000 0.993 145 N CB -0.620 37.879 38.487 0.019 0.000 1.352 145 N HN 0.229 nan 8.380 nan 0.000 0.520 146 F N 2.011 121.909 119.950 -0.086 0.000 2.432 146 F HA 0.680 5.214 4.527 0.012 0.000 0.329 146 F C -0.030 175.677 175.800 -0.155 0.000 1.076 146 F CA -0.540 57.383 58.000 -0.129 0.000 1.018 146 F CB 1.498 40.386 39.000 -0.188 0.000 1.201 146 F HN 0.061 nan 8.300 nan 0.000 0.489 147 R N 4.876 124.524 120.500 -1.420 0.000 2.560 147 R HA 0.248 4.595 4.340 0.012 0.000 0.267 147 R C -1.965 173.677 176.300 -1.098 0.000 1.150 147 R CA -0.639 54.916 56.100 -0.908 0.000 0.997 147 R CB 0.740 30.795 30.300 -0.409 0.000 1.250 147 R HN 0.587 nan 8.270 nan 0.000 0.433 148 F N 2.139 121.879 119.950 -0.350 0.000 2.578 148 F HA 0.246 4.780 4.527 0.011 0.000 0.381 148 F C 1.480 177.159 175.800 -0.201 0.000 1.069 148 F CA 1.170 59.203 58.000 0.056 0.000 1.231 148 F CB 0.752 39.885 39.000 0.223 0.000 1.086 148 F HN 0.566 nan 8.300 nan 0.000 0.564 149 G N 2.555 111.103 108.800 -0.419 0.000 2.535 149 G HA2 0.220 4.187 3.960 0.012 0.000 0.303 149 G HA3 0.220 4.187 3.960 0.012 0.000 0.303 149 G C 0.511 175.257 174.900 -0.256 0.000 1.237 149 G CA -0.504 44.360 45.100 -0.393 0.000 0.986 149 G HN 0.687 nan 8.290 nan 0.000 0.494 150 E N -0.023 120.070 120.200 -0.178 0.000 2.204 150 E HA -0.165 4.192 4.350 0.012 0.000 0.194 150 E C 2.335 178.741 176.600 -0.324 0.000 0.989 150 E CA 1.184 57.453 56.400 -0.218 0.000 0.824 150 E CB 0.102 29.782 29.700 -0.034 0.000 0.756 150 E HN 0.573 nan 8.360 nan 0.000 0.477 151 N N 0.610 119.174 118.700 -0.227 0.000 2.084 151 N HA -0.230 4.517 4.740 0.012 0.000 0.190 151 N C 1.431 176.933 175.510 -0.012 0.000 1.030 151 N CA 1.654 54.631 53.050 -0.122 0.000 0.849 151 N CB -0.917 37.526 38.487 -0.073 0.000 1.012 151 N HN 0.456 nan 8.380 nan 0.000 0.423 152 H N 0.838 119.909 119.070 0.000 0.000 2.321 152 H HA 0.086 4.650 4.556 0.012 0.000 0.300 152 H C 2.256 177.559 175.328 -0.042 0.000 1.087 152 H CA 1.235 57.327 56.048 0.072 0.000 1.319 152 H CB -0.063 29.886 29.762 0.311 0.000 1.379 152 H HN 0.428 nan 8.280 nan 0.000 0.501 153 A N 1.277 124.065 122.820 -0.052 0.000 1.940 153 A HA -0.160 4.167 4.320 0.012 0.000 0.219 153 A C 2.322 179.772 177.584 -0.223 0.000 1.176 153 A CA 1.458 53.369 52.037 -0.210 0.000 0.631 153 A CB -0.686 18.015 19.000 -0.498 0.000 0.814 153 A HN 0.367 nan 8.150 nan 0.000 0.446 154 I N -0.999 119.398 120.570 -0.288 0.000 2.676 154 I HA -0.205 3.972 4.170 0.012 0.000 0.259 154 I C 2.473 178.589 176.117 -0.001 0.000 1.194 154 I CA 0.786 62.001 61.300 -0.141 0.000 1.473 154 I CB -0.319 37.590 38.000 -0.152 0.000 1.096 154 I HN 0.366 nan 8.210 nan 0.000 0.443 155 M N 0.386 120.002 119.600 0.027 0.000 2.123 155 M HA -0.030 4.457 4.480 0.012 0.000 0.263 155 M C 2.478 178.850 176.300 0.119 0.000 1.069 155 M CA 1.804 57.147 55.300 0.072 0.000 1.133 155 M CB -0.858 31.783 32.600 0.068 0.000 1.356 155 M HN 0.315 nan 8.290 nan 0.000 0.415 156 G N 0.474 109.332 108.800 0.097 0.000 2.459 156 G HA2 -0.193 3.774 3.960 0.012 0.000 0.217 156 G HA3 -0.193 3.774 3.960 0.012 0.000 0.217 156 G C 1.485 176.529 174.900 0.240 0.000 1.183 156 G CA 1.116 46.316 45.100 0.166 0.000 0.776 156 G HN 0.286 nan 8.290 nan 0.000 0.552 157 V N 1.762 121.789 119.914 0.189 0.000 2.250 157 V HA -0.253 3.874 4.120 0.012 0.000 0.250 157 V C 3.366 179.674 176.094 0.356 0.000 1.060 157 V CA 2.396 64.866 62.300 0.283 0.000 1.030 157 V CB -1.061 30.897 31.823 0.225 0.000 0.643 157 V HN 0.517 nan 8.190 nan 0.000 0.445 158 A N -0.928 122.021 122.820 0.215 0.000 1.972 158 A HA -0.215 4.112 4.320 0.012 0.000 0.219 158 A C 2.068 179.786 177.584 0.223 0.000 1.169 158 A CA 1.972 54.117 52.037 0.180 0.000 0.635 158 A CB -0.626 18.437 19.000 0.104 0.000 0.810 158 A HN 0.546 nan 8.150 nan 0.000 0.446 159 F N 1.953 121.932 119.950 0.049 0.000 2.039 159 F HA -0.172 4.363 4.527 0.013 0.000 0.294 159 F C 2.783 178.520 175.800 -0.105 0.000 1.130 159 F CA 2.566 60.538 58.000 -0.047 0.000 1.189 159 F CB -1.050 37.897 39.000 -0.087 0.000 0.983 159 F HN 0.315 nan 8.300 nan 0.000 0.471 160 T N -2.528 111.850 114.554 -0.294 0.000 2.849 160 T HA -0.301 4.056 4.350 0.012 0.000 0.270 160 T C 1.837 176.308 174.700 -0.383 0.000 1.066 160 T CA 1.598 63.427 62.100 -0.450 0.000 1.130 160 T CB -1.326 67.462 68.868 -0.133 0.000 0.864 160 T HN 0.514 nan 8.240 nan 0.000 0.481 161 W N 0.578 121.756 121.300 -0.204 0.000 2.519 161 W HA 0.229 4.895 4.660 0.011 0.000 0.266 161 W C 2.440 178.857 176.519 -0.169 0.000 1.253 161 W CA 0.044 57.305 57.345 -0.141 0.000 1.274 161 W CB -0.112 29.305 29.460 -0.071 0.000 1.114 161 W HN 0.104 nan 8.180 nan 0.000 0.596 162 V N -0.356 119.534 119.914 -0.039 0.000 2.379 162 V HA -0.246 3.881 4.120 0.012 0.000 0.243 162 V C 2.243 178.202 176.094 -0.225 0.000 1.035 162 V CA 1.182 63.434 62.300 -0.080 0.000 1.035 162 V CB -0.656 31.130 31.823 -0.062 0.000 0.673 162 V HN -0.005 nan 8.190 nan 0.000 0.457 163 M N 0.409 119.663 119.600 -0.577 0.000 2.065 163 M HA -0.162 4.325 4.480 0.012 0.000 0.259 163 M C 2.421 178.528 176.300 -0.322 0.000 1.069 163 M CA 2.435 57.316 55.300 -0.699 0.000 1.110 163 M CB -1.557 29.899 32.600 -1.907 0.000 1.328 163 M HN 0.393 nan 8.290 nan 0.000 0.405 164 A N -0.037 122.632 122.820 -0.252 0.000 1.933 164 A HA -0.124 4.203 4.320 0.012 0.000 0.218 164 A C 2.226 179.722 177.584 -0.147 0.000 1.175 164 A CA 1.092 53.059 52.037 -0.117 0.000 0.628 164 A CB -0.805 18.072 19.000 -0.206 0.000 0.814 164 A HN 0.433 nan 8.150 nan 0.000 0.444 165 L N -0.360 120.799 121.223 -0.106 0.000 2.141 165 L HA -0.037 4.310 4.340 0.012 0.000 0.209 165 L C 2.214 179.132 176.870 0.081 0.000 1.094 165 L CA 1.822 56.672 54.840 0.015 0.000 0.763 165 L CB -1.123 40.989 42.059 0.088 0.000 0.908 165 L HN 0.397 nan 8.230 nan 0.000 0.437 166 A N -1.516 121.337 122.820 0.055 0.000 2.233 166 A HA 0.053 4.380 4.320 0.012 0.000 0.230 166 A C 1.530 179.268 177.584 0.257 0.000 1.347 166 A CA 0.664 52.802 52.037 0.170 0.000 1.087 166 A CB -1.220 17.890 19.000 0.183 0.000 0.871 166 A HN 0.767 nan 8.150 nan 0.000 0.519 167 C N -6.208 113.204 119.300 0.186 0.000 4.794 167 C HA 0.529 4.996 4.460 0.012 0.000 0.378 167 C C 1.694 176.858 174.990 0.291 0.000 1.797 167 C CA 0.675 59.856 59.018 0.272 0.000 1.852 167 C CB -0.281 27.377 27.740 -0.138 0.000 2.730 167 C HN 0.676 nan 8.230 nan 0.000 0.580 168 A N 0.899 123.840 122.820 0.201 0.000 2.140 168 A HA 0.736 5.063 4.320 0.012 0.000 0.209 168 A C 2.190 180.097 177.584 0.538 0.000 1.181 168 A CA 1.364 53.563 52.037 0.269 0.000 0.824 168 A CB -0.455 18.473 19.000 -0.120 0.000 0.879 168 A HN 1.229 nan 8.150 nan 0.000 0.480 169 A N 0.480 123.552 122.820 0.420 0.000 1.984 169 A HA 0.249 4.576 4.320 0.012 0.000 0.214 169 A C -0.066 177.624 177.584 0.176 0.000 1.173 169 A CA 0.899 53.132 52.037 0.326 0.000 0.673 169 A CB -1.071 18.071 19.000 0.237 0.000 0.830 169 A HN 0.363 nan 8.150 nan 0.000 0.453 170 P HA -0.135 nan 4.420 nan 0.000 0.214 170 P C -1.494 175.767 177.300 -0.065 0.000 1.163 170 P CA 1.761 64.930 63.100 0.114 0.000 0.889 170 P CB -0.933 30.912 31.700 0.242 0.000 0.790 171 P HA -0.079 nan 4.420 nan 0.000 0.234 171 P C 0.830 178.013 177.300 -0.194 0.000 1.162 171 P CA 1.119 63.943 63.100 -0.461 0.000 0.759 171 P CB -0.550 30.583 31.700 -0.945 0.000 0.813 172 L N -1.887 119.315 121.223 -0.035 0.000 2.554 172 L HA 0.085 4.432 4.340 0.012 0.000 0.225 172 L C 0.937 177.791 176.870 -0.026 0.000 1.104 172 L CA 0.264 55.102 54.840 -0.004 0.000 0.866 172 L CB 0.321 42.349 42.059 -0.051 0.000 1.047 172 L HN -0.128 nan 8.230 nan 0.000 0.468 173 V N -3.825 116.077 119.914 -0.020 0.000 2.647 173 V HA 0.679 4.806 4.120 0.012 0.000 0.305 173 V C 0.746 176.840 176.094 -0.000 0.000 1.162 173 V CA 0.011 62.305 62.300 -0.009 0.000 1.248 173 V CB 0.031 31.856 31.823 0.003 0.000 1.508 173 V HN 0.320 nan 8.190 nan 0.000 0.647 174 G N -0.218 108.575 108.800 -0.012 0.000 2.253 174 G HA2 -0.310 3.657 3.960 0.012 0.000 0.251 174 G HA3 -0.310 3.657 3.960 0.012 0.000 0.251 174 G C -0.256 174.678 174.900 0.055 0.000 0.998 174 G CA 0.317 45.415 45.100 -0.003 0.000 0.621 174 G HN 1.025 nan 8.290 nan 0.000 0.524 175 W N 2.148 123.327 121.300 -0.201 0.000 2.288 175 W HA 0.684 5.351 4.660 0.011 0.000 0.325 175 W C 0.614 176.843 176.519 -0.483 0.000 1.019 175 W CA -0.287 56.908 57.345 -0.250 0.000 1.403 175 W CB 0.096 29.446 29.460 -0.184 0.000 1.226 175 W HN 0.985 nan 8.180 nan 0.000 0.391 176 S N 2.780 118.388 115.700 -0.153 0.000 3.845 176 S HA -0.163 4.314 4.470 0.012 0.000 0.641 176 S C -0.409 174.003 174.600 -0.314 0.000 1.900 176 S CA 1.151 59.147 58.200 -0.341 0.000 2.062 176 S CB -0.476 62.229 63.200 -0.824 0.000 0.327 176 S HN 0.947 nan 8.310 nan 0.000 1.788 177 R N -0.351 119.964 120.500 -0.308 0.000 2.716 177 R HA 0.623 4.970 4.340 0.012 0.000 0.271 177 R C -2.013 174.115 176.300 -0.287 0.000 1.028 177 R CA -1.021 54.925 56.100 -0.257 0.000 0.883 177 R CB 0.230 30.516 30.300 -0.024 0.000 1.250 177 R HN 0.463 nan 8.270 nan 0.000 0.465 178 Y N 1.902 122.212 120.300 0.017 0.000 2.350 178 Y HA 0.483 5.040 4.550 0.011 0.000 0.340 178 Y C 0.541 176.477 175.900 0.061 0.000 1.006 178 Y CA -0.725 57.402 58.100 0.044 0.000 1.166 178 Y CB 1.226 39.721 38.460 0.059 0.000 1.168 178 Y HN 0.525 nan 8.280 nan 0.000 0.502 179 I N 4.435 125.128 120.570 0.205 0.000 2.582 179 I HA 0.653 4.830 4.170 0.012 0.000 0.292 179 I C -2.934 173.258 176.117 0.123 0.000 1.066 179 I CA -2.909 58.477 61.300 0.144 0.000 1.053 179 I CB 2.926 40.958 38.000 0.054 0.000 1.241 179 I HN 0.265 nan 8.210 nan 0.000 0.421 180 P HA 0.144 nan 4.420 nan 0.000 0.268 180 P C -1.121 176.292 177.300 0.188 0.000 1.205 180 P CA 0.380 63.606 63.100 0.210 0.000 0.771 180 P CB 0.782 32.651 31.700 0.282 0.000 0.858 181 E N 0.553 120.932 120.200 0.298 0.000 2.281 181 E HA 0.523 4.880 4.350 0.012 0.000 0.262 181 E C 0.836 177.628 176.600 0.320 0.000 0.933 181 E CA -0.830 55.780 56.400 0.351 0.000 0.809 181 E CB 1.046 31.032 29.700 0.477 0.000 1.242 181 E HN 0.621 nan 8.360 nan 0.000 0.418 182 G N 1.222 110.227 108.800 0.342 0.000 2.629 182 G HA2 -0.404 3.563 3.960 0.012 0.000 0.313 182 G HA3 -0.404 3.563 3.960 0.012 0.000 0.313 182 G C 0.809 175.811 174.900 0.169 0.000 1.217 182 G CA 0.769 46.025 45.100 0.259 0.000 0.994 182 G HN 0.574 nan 8.290 nan 0.000 0.549 183 M N 1.321 120.954 119.600 0.055 0.000 2.686 183 M HA 0.073 4.560 4.480 0.012 0.000 0.246 183 M C 0.747 177.075 176.300 0.047 0.000 1.096 183 M CA 1.604 56.866 55.300 -0.062 0.000 1.076 183 M CB -0.147 32.198 32.600 -0.426 0.000 1.504 183 M HN 0.521 nan 8.290 nan 0.000 0.524 184 Q N -1.767 118.105 119.800 0.121 0.000 2.451 184 Q HA -0.179 4.168 4.340 0.012 0.000 0.284 184 Q C 0.216 176.261 176.000 0.074 0.000 1.326 184 Q CA 0.558 56.455 55.803 0.157 0.000 0.762 184 Q CB -2.849 25.927 28.738 0.063 0.000 1.160 184 Q HN 0.645 nan 8.270 nan 0.000 0.419 185 C N -1.282 118.085 119.300 0.111 0.000 3.545 185 C HA 0.251 4.718 4.460 0.012 0.000 0.368 185 C C 1.179 176.239 174.990 0.116 0.000 1.400 185 C CA 0.601 59.596 59.018 -0.038 0.000 1.848 185 C CB 0.429 28.260 27.740 0.151 0.000 2.576 185 C HN 0.667 nan 8.230 nan 0.000 0.683 186 S N -0.573 115.338 115.700 0.353 0.000 2.599 186 S HA 0.751 5.228 4.470 0.012 0.000 0.294 186 S C -0.933 173.947 174.600 0.467 0.000 1.094 186 S CA -0.469 57.946 58.200 0.359 0.000 0.931 186 S CB 1.109 64.350 63.200 0.067 0.000 1.093 186 S HN 0.360 nan 8.310 nan 0.000 0.488 187 c N 0.719 119.536 118.600 0.361 0.000 2.529 187 c HA 1.037 5.614 4.570 0.012 0.000 0.329 187 c C 0.944 175.222 174.090 0.313 0.000 1.194 187 c CA -0.061 56.431 56.329 0.272 0.000 1.779 187 c CB 0.947 43.532 42.510 0.125 0.000 2.322 187 c HN 1.263 nan 8.230 nan 0.000 0.500 188 G N 0.823 109.858 108.800 0.391 0.000 2.682 188 G HA2 0.649 4.616 3.960 0.012 0.000 0.303 188 G HA3 0.649 4.616 3.960 0.012 0.000 0.303 188 G C -1.306 173.813 174.900 0.365 0.000 1.341 188 G CA -0.467 44.916 45.100 0.470 0.000 0.784 188 G HN 0.458 nan 8.290 nan 0.000 0.497 189 I N 0.414 121.092 120.570 0.179 0.000 3.269 189 I HA 0.254 4.431 4.170 0.012 0.000 0.287 189 I C 0.037 175.906 176.117 -0.414 0.000 1.152 189 I CA -0.614 60.618 61.300 -0.113 0.000 1.263 189 I CB 1.117 39.157 38.000 0.068 0.000 1.439 189 I HN 0.294 nan 8.210 nan 0.000 0.637 190 D N 1.789 122.020 120.400 -0.281 0.000 2.412 190 D HA 0.172 4.818 4.640 0.012 0.000 0.224 190 D C -0.256 175.986 176.300 -0.098 0.000 1.093 190 D CA -0.049 53.868 54.000 -0.138 0.000 0.850 190 D CB 0.437 41.253 40.800 0.027 0.000 1.046 190 D HN 0.338 nan 8.370 nan 0.000 0.507 191 Y N 2.237 122.716 120.300 0.298 0.000 2.462 191 Y HA 0.085 4.642 4.550 0.012 0.000 0.253 191 Y C 1.466 177.469 175.900 0.172 0.000 1.095 191 Y CA -0.390 57.857 58.100 0.245 0.000 1.283 191 Y CB -0.510 37.964 38.460 0.025 0.000 1.138 191 Y HN 0.293 nan 8.280 nan 0.000 0.522 192 Y N 1.889 122.288 120.300 0.166 0.000 2.049 192 Y HA -0.130 4.427 4.550 0.012 0.000 0.277 192 Y C 1.541 177.362 175.900 -0.132 0.000 1.143 192 Y CA 0.968 59.050 58.100 -0.031 0.000 1.115 192 Y CB -0.990 37.377 38.460 -0.155 0.000 0.975 192 Y HN 0.027 nan 8.280 nan 0.000 0.487 193 T N -3.041 111.584 114.554 0.117 0.000 2.918 193 T HA 0.342 4.699 4.350 0.012 0.000 0.286 193 T C -2.312 172.454 174.700 0.111 0.000 1.026 193 T CA -2.292 59.840 62.100 0.054 0.000 1.031 193 T CB 2.238 71.127 68.868 0.036 0.000 1.046 193 T HN -0.217 nan 8.240 nan 0.000 0.479 194 P HA 0.011 nan 4.420 nan 0.000 0.225 194 P C 0.292 177.703 177.300 0.184 0.000 1.156 194 P CA 0.447 63.616 63.100 0.114 0.000 0.787 194 P CB -0.390 31.342 31.700 0.053 0.000 0.802 195 H N 0.244 119.348 119.070 0.056 0.000 1.931 195 H HA -0.201 4.362 4.556 0.012 0.000 0.301 195 H C 0.810 176.175 175.328 0.061 0.000 0.787 195 H CA -0.298 55.780 56.048 0.050 0.000 1.003 195 H CB -0.301 29.490 29.762 0.048 0.000 1.514 195 H HN 0.280 nan 8.280 nan 0.000 0.265 196 E N 2.516 122.768 120.200 0.087 0.000 2.160 196 E HA -0.203 4.154 4.350 0.012 0.000 0.195 196 E C 1.960 178.505 176.600 -0.091 0.000 0.991 196 E CA 0.825 57.233 56.400 0.013 0.000 0.810 196 E CB 0.061 29.775 29.700 0.023 0.000 0.742 196 E HN 0.615 nan 8.360 nan 0.000 0.466 197 E N -0.125 119.938 120.200 -0.228 0.000 2.401 197 E HA -0.143 4.213 4.350 0.012 0.000 0.199 197 E C 1.486 177.895 176.600 -0.318 0.000 1.023 197 E CA 0.946 57.178 56.400 -0.280 0.000 0.859 197 E CB 0.225 29.747 29.700 -0.296 0.000 0.780 197 E HN 0.125 nan 8.360 nan 0.000 0.523 198 T N -1.230 113.109 114.554 -0.358 0.000 2.986 198 T HA 0.058 4.415 4.350 0.012 0.000 0.264 198 T C -0.301 174.459 174.700 0.100 0.000 0.964 198 T CA 0.474 62.487 62.100 -0.145 0.000 0.895 198 T CB 0.019 68.788 68.868 -0.164 0.000 1.163 198 T HN 0.222 nan 8.240 nan 0.000 0.517 199 N N 1.978 120.740 118.700 0.104 0.000 2.816 199 N HA -0.131 4.616 4.740 0.012 0.000 0.247 199 N C 0.254 175.987 175.510 0.371 0.000 1.100 199 N CA 0.668 53.876 53.050 0.263 0.000 0.687 199 N CB -1.820 36.858 38.487 0.319 0.000 1.003 199 N HN 0.319 nan 8.380 nan 0.000 0.554 200 N N 0.723 119.569 118.700 0.244 0.000 2.094 200 N HA -0.177 4.570 4.740 0.012 0.000 0.191 200 N C 1.434 177.115 175.510 0.284 0.000 1.023 200 N CA 1.374 54.556 53.050 0.220 0.000 0.857 200 N CB -0.048 38.563 38.487 0.206 0.000 1.013 200 N HN 0.458 nan 8.380 nan 0.000 0.426 201 E N 1.060 121.447 120.200 0.312 0.000 2.019 201 E HA -0.199 4.158 4.350 0.012 0.000 0.208 201 E C 2.136 178.930 176.600 0.324 0.000 1.030 201 E CA 1.649 58.265 56.400 0.360 0.000 0.856 201 E CB -0.912 28.942 29.700 0.256 0.000 0.781 201 E HN 0.503 nan 8.360 nan 0.000 0.471 202 S N 1.231 117.154 115.700 0.371 0.000 2.380 202 S HA -0.271 4.206 4.470 0.012 0.000 0.229 202 S C 2.050 176.944 174.600 0.490 0.000 1.050 202 S CA 1.757 60.229 58.200 0.453 0.000 1.100 202 S CB -1.141 62.387 63.200 0.547 0.000 0.984 202 S HN 0.285 nan 8.310 nan 0.000 0.434 203 F N 3.122 123.240 119.950 0.281 0.000 2.027 203 F HA -0.189 4.345 4.527 0.012 0.000 0.297 203 F C 2.415 178.076 175.800 -0.232 0.000 1.129 203 F CA 1.862 59.524 58.000 -0.563 0.000 1.195 203 F CB -0.990 37.265 39.000 -1.241 0.000 0.960 203 F HN 0.082 nan 8.300 nan 0.000 0.485 204 V N 1.404 121.191 119.914 -0.212 0.000 2.428 204 V HA -0.363 3.764 4.120 0.012 0.000 0.255 204 V C 2.300 178.075 176.094 -0.532 0.000 1.080 204 V CA 2.268 64.283 62.300 -0.476 0.000 1.083 204 V CB -0.942 30.396 31.823 -0.809 0.000 0.665 204 V HN 0.492 nan 8.190 nan 0.000 0.461 205 I N -1.046 119.352 120.570 -0.286 0.000 2.277 205 I HA -0.194 3.983 4.170 0.012 0.000 0.243 205 I C 2.474 178.566 176.117 -0.043 0.000 1.094 205 I CA 1.734 62.954 61.300 -0.133 0.000 1.393 205 I CB -0.747 37.277 38.000 0.040 0.000 1.078 205 I HN 0.361 nan 8.210 nan 0.000 0.417 206 Y N 1.602 121.822 120.300 -0.134 0.000 2.465 206 Y HA -0.187 4.370 4.550 0.012 0.000 0.289 206 Y C 2.267 178.023 175.900 -0.240 0.000 1.150 206 Y CA 1.403 59.428 58.100 -0.125 0.000 1.293 206 Y CB -0.097 38.348 38.460 -0.024 0.000 0.977 206 Y HN 0.062 nan 8.280 nan 0.000 0.556 207 M N -1.865 117.402 119.600 -0.555 0.000 2.552 207 M HA 0.018 4.505 4.480 0.012 0.000 0.264 207 M C 1.238 177.477 176.300 -0.101 0.000 1.159 207 M CA 0.756 55.761 55.300 -0.491 0.000 1.176 207 M CB -0.916 31.410 32.600 -0.458 0.000 1.327 207 M HN 0.253 nan 8.290 nan 0.000 0.481 208 F N 0.190 119.964 119.950 -0.293 0.000 2.771 208 F HA -0.006 4.528 4.527 0.012 0.000 0.299 208 F C 2.039 177.795 175.800 -0.073 0.000 1.177 208 F CA 0.458 58.350 58.000 -0.180 0.000 1.450 208 F CB -0.677 38.226 39.000 -0.161 0.000 1.114 208 F HN -0.137 nan 8.300 nan 0.000 0.587 209 V N -2.264 117.672 119.914 0.037 0.000 3.001 209 V HA -0.007 4.120 4.120 0.012 0.000 0.228 209 V C 1.838 177.876 176.094 -0.093 0.000 1.204 209 V CA 0.499 62.801 62.300 0.004 0.000 1.247 209 V CB -0.197 31.640 31.823 0.023 0.000 1.093 209 V HN -0.140 nan 8.190 nan 0.000 0.504 210 V N 0.780 120.542 119.914 -0.253 0.000 3.305 210 V HA -0.043 4.084 4.120 0.012 0.000 0.269 210 V C 1.213 176.984 176.094 -0.538 0.000 1.157 210 V CA 1.411 63.480 62.300 -0.385 0.000 1.157 210 V CB -1.007 30.502 31.823 -0.525 0.000 0.772 210 V HN 0.654 nan 8.190 nan 0.000 0.498 211 H N -3.051 115.929 119.070 -0.150 0.000 2.865 211 H HA 0.342 4.904 4.556 0.012 0.000 0.247 211 H C 0.404 175.586 175.328 -0.243 0.000 1.181 211 H CA -0.298 55.620 56.048 -0.216 0.000 0.975 211 H CB 0.917 30.530 29.762 -0.249 0.000 1.899 211 H HN 0.448 nan 8.280 nan 0.000 0.651 212 F N -0.578 119.203 119.950 -0.283 0.000 1.819 212 F HA 0.183 4.718 4.527 0.013 0.000 0.232 212 F C 1.368 177.032 175.800 -0.227 0.000 1.257 212 F CA -0.061 57.760 58.000 -0.300 0.000 1.283 212 F CB -0.363 38.437 39.000 -0.333 0.000 1.979 212 F HN -0.076 nan 8.300 nan 0.000 0.161 213 I N 1.608 122.200 120.570 0.037 0.000 2.151 213 I HA -0.323 3.854 4.170 0.012 0.000 0.243 213 I C 2.084 178.131 176.117 -0.117 0.000 1.080 213 I CA 2.048 63.309 61.300 -0.063 0.000 1.339 213 I CB -0.284 37.736 38.000 0.033 0.000 1.039 213 I HN 0.300 nan 8.210 nan 0.000 0.409 214 I N 0.359 120.884 120.570 -0.075 0.000 2.286 214 I HA -0.157 4.020 4.170 0.012 0.000 0.245 214 I C -0.566 175.520 176.117 -0.053 0.000 1.104 214 I CA 1.200 62.475 61.300 -0.040 0.000 1.397 214 I CB -1.554 36.455 38.000 0.014 0.000 1.072 214 I HN 0.174 nan 8.210 nan 0.000 0.417 215 P HA -0.096 nan 4.420 nan 0.000 0.221 215 P C 1.812 178.998 177.300 -0.188 0.000 1.150 215 P CA 1.113 64.084 63.100 -0.215 0.000 0.800 215 P CB 0.067 31.358 31.700 -0.681 0.000 0.787 216 L N -1.422 119.650 121.223 -0.252 0.000 2.551 216 L HA -0.057 4.290 4.340 0.012 0.000 0.228 216 L C 1.499 178.377 176.870 0.012 0.000 1.153 216 L CA 0.660 55.396 54.840 -0.174 0.000 0.851 216 L CB -0.353 41.442 42.059 -0.439 0.000 0.959 216 L HN 0.012 nan 8.230 nan 0.000 0.451 217 I N -1.340 119.232 120.570 0.003 0.000 2.681 217 I HA -0.066 4.111 4.170 0.012 0.000 0.247 217 I C 2.374 178.578 176.117 0.145 0.000 1.091 217 I CA 0.753 62.094 61.300 0.067 0.000 1.442 217 I CB -1.009 36.989 38.000 -0.003 0.000 1.219 217 I HN -0.118 nan 8.210 nan 0.000 0.451 218 V N 1.673 121.639 119.914 0.088 0.000 2.944 218 V HA -0.228 3.899 4.120 0.012 0.000 0.265 218 V C 2.179 178.351 176.094 0.130 0.000 1.125 218 V CA 1.603 63.966 62.300 0.106 0.000 1.145 218 V CB -0.603 31.284 31.823 0.106 0.000 0.725 218 V HN 0.317 nan 8.190 nan 0.000 0.510 219 I N -2.625 118.023 120.570 0.129 0.000 3.132 219 I HA 0.046 4.222 4.170 0.012 0.000 0.255 219 I C 2.050 178.200 176.117 0.056 0.000 1.118 219 I CA 0.643 61.973 61.300 0.049 0.000 1.463 219 I CB -0.228 37.731 38.000 -0.068 0.000 1.356 219 I HN 0.152 nan 8.210 nan 0.000 0.463 220 F N 1.061 121.035 119.950 0.040 0.000 2.161 220 F HA -0.256 4.277 4.527 0.010 0.000 0.300 220 F C 2.367 178.264 175.800 0.162 0.000 1.089 220 F CA 1.849 59.902 58.000 0.088 0.000 1.282 220 F CB -0.727 38.303 39.000 0.051 0.000 1.010 220 F HN 0.004 nan 8.300 nan 0.000 0.485 221 F N -0.005 120.068 119.950 0.206 0.000 2.075 221 F HA -0.280 4.251 4.527 0.006 0.000 0.297 221 F C 2.716 178.554 175.800 0.063 0.000 1.113 221 F CA 1.735 59.801 58.000 0.109 0.000 1.218 221 F CB -1.034 37.992 39.000 0.043 0.000 0.984 221 F HN 0.090 nan 8.300 nan 0.000 0.472 222 C N 0.409 119.729 119.300 0.032 0.000 2.398 222 C HA -0.288 4.179 4.460 0.012 0.000 0.279 222 C C 2.703 177.652 174.990 -0.068 0.000 1.250 222 C CA 1.599 60.553 59.018 -0.107 0.000 1.786 222 C CB -1.964 25.788 27.740 0.019 0.000 2.018 222 C HN 0.704 nan 8.230 nan 0.000 0.494 223 Y N 1.744 121.956 120.300 -0.147 0.000 2.200 223 Y HA 0.115 4.674 4.550 0.016 0.000 0.290 223 Y C 2.345 178.174 175.900 -0.117 0.000 1.137 223 Y CA 1.807 59.835 58.100 -0.120 0.000 1.163 223 Y CB -1.007 37.352 38.460 -0.169 0.000 0.988 223 Y HN 0.257 nan 8.280 nan 0.000 0.518 224 G N 0.022 108.683 108.800 -0.233 0.000 2.527 224 G HA2 -0.184 3.783 3.960 0.012 0.000 0.219 224 G HA3 -0.184 3.783 3.960 0.012 0.000 0.219 224 G C 1.308 176.017 174.900 -0.319 0.000 1.117 224 G CA 0.738 45.644 45.100 -0.322 0.000 0.759 224 G HN 0.384 nan 8.290 nan 0.000 0.556 225 Q N -0.380 119.243 119.800 -0.295 0.000 2.134 225 Q HA 0.133 4.480 4.340 0.012 0.000 0.195 225 Q C 1.636 177.621 176.000 -0.026 0.000 0.958 225 Q CA 0.406 56.142 55.803 -0.111 0.000 0.840 225 Q CB -0.418 28.351 28.738 0.052 0.000 0.918 225 Q HN 0.403 nan 8.270 nan 0.000 0.467 226 L N 1.329 122.521 121.223 -0.051 0.000 2.855 226 L HA 0.033 4.380 4.340 0.012 0.000 0.245 226 L C 1.502 178.268 176.870 -0.173 0.000 1.276 226 L CA 0.371 55.177 54.840 -0.056 0.000 1.118 226 L CB -0.389 41.679 42.059 0.016 0.000 1.444 226 L HN -0.022 nan 8.230 nan 0.000 0.440 227 V N -1.159 118.636 119.914 -0.198 0.000 2.521 227 V HA -0.073 4.054 4.120 0.012 0.000 0.239 227 V C 1.893 177.969 176.094 -0.029 0.000 1.053 227 V CA 0.831 63.001 62.300 -0.217 0.000 1.073 227 V CB 0.117 31.786 31.823 -0.257 0.000 0.746 227 V HN 0.426 nan 8.190 nan 0.000 0.476 228 F N 1.550 121.425 119.950 -0.126 0.000 2.163 228 F HA 0.033 4.564 4.527 0.006 0.000 0.297 228 F C 1.751 177.512 175.800 -0.065 0.000 1.094 228 F CA 1.879 59.831 58.000 -0.079 0.000 1.290 228 F CB -0.670 38.292 39.000 -0.063 0.000 1.017 228 F HN 0.224 nan 8.300 nan 0.000 0.483 229 T N 0.163 114.645 114.554 -0.120 0.000 5.323 229 T HA 0.042 4.399 4.350 0.012 0.000 0.341 229 T C 0.171 174.774 174.700 -0.161 0.000 0.998 229 T CA 0.056 62.031 62.100 -0.209 0.000 1.043 229 T CB -0.611 68.195 68.868 -0.104 0.000 1.660 229 T HN -0.123 nan 8.240 nan 0.000 0.395 230 V N 2.527 122.379 119.914 -0.103 0.000 2.644 230 V HA 0.095 4.222 4.120 0.012 0.000 0.305 230 V C -0.079 175.983 176.094 -0.054 0.000 1.053 230 V CA 0.809 63.069 62.300 -0.068 0.000 1.186 230 V CB -0.417 31.387 31.823 -0.033 0.000 0.895 230 V HN 0.490 nan 8.190 nan 0.000 0.490 231 K N 4.411 124.785 120.400 -0.043 0.000 2.350 231 K HA 0.441 4.768 4.320 0.012 0.000 0.241 231 K C 0.807 177.411 176.600 0.007 0.000 0.994 231 K CA -0.801 55.472 56.287 -0.023 0.000 0.839 231 K CB 1.819 34.298 32.500 -0.035 0.000 1.244 231 K HN 0.617 nan 8.250 nan 0.000 0.443 232 E N 0.644 120.864 120.200 0.034 0.000 2.219 232 E HA -0.172 4.185 4.350 0.012 0.000 0.198 232 E C 0.237 176.851 176.600 0.024 0.000 0.998 232 E CA 0.792 57.218 56.400 0.043 0.000 0.818 232 E CB -0.106 29.631 29.700 0.061 0.000 0.741 232 E HN 0.540 nan 8.360 nan 0.000 0.477 233 A N 1.569 124.397 122.820 0.012 0.000 2.618 233 A HA 0.324 4.651 4.320 0.012 0.000 0.293 233 A C 0.006 177.590 177.584 -0.001 0.000 1.413 233 A CA 0.343 52.382 52.037 0.005 0.000 1.074 233 A CB -0.341 18.657 19.000 -0.003 0.000 1.087 233 A HN 0.182 nan 8.150 nan 0.000 0.553 234 A N 2.655 125.478 122.820 0.004 0.000 2.304 234 A HA 0.759 5.086 4.320 0.012 0.000 0.314 234 A C 0.582 178.166 177.584 0.001 0.000 1.187 234 A CA 0.104 52.142 52.037 0.002 0.000 0.810 234 A CB 0.679 19.685 19.000 0.008 0.000 1.183 234 A HN 1.629 nan 8.150 nan 0.000 0.487 235 A N 2.079 124.897 122.820 -0.003 0.000 2.829 235 A HA 0.645 4.972 4.320 0.012 0.000 0.248 235 A C 0.794 178.377 177.584 -0.002 0.000 1.654 235 A CA -0.006 52.029 52.037 -0.003 0.000 0.860 235 A CB -0.023 18.973 19.000 -0.007 0.000 1.696 235 A HN 0.947 nan 8.150 nan 0.000 0.576 236 Q N -1.053 118.746 119.800 -0.003 0.000 2.315 236 Q HA 0.380 4.727 4.340 0.012 0.000 0.166 236 Q C -0.995 175.003 176.000 -0.004 0.000 1.056 236 Q CA -0.732 55.069 55.803 -0.003 0.000 1.061 236 Q CB -0.355 28.381 28.738 -0.003 0.000 1.981 236 Q HN 0.533 nan 8.270 nan 0.000 0.530 237 Q N 1.628 121.426 119.800 -0.004 0.000 2.339 237 Q HA -0.075 4.272 4.340 0.012 0.000 0.308 237 Q C -0.786 175.210 176.000 -0.006 0.000 1.097 237 Q CA 1.080 56.880 55.803 -0.005 0.000 1.007 237 Q CB -0.302 28.433 28.738 -0.005 0.000 1.051 237 Q HN 0.534 nan 8.270 nan 0.000 0.381 238 Q N 0.631 120.428 119.800 -0.006 0.000 3.234 238 Q HA -0.243 4.104 4.340 0.012 0.000 0.026 238 Q C -0.803 175.191 176.000 -0.010 0.000 1.709 238 Q CA 0.673 56.471 55.803 -0.008 0.000 0.241 238 Q CB -0.179 28.554 28.738 -0.009 0.000 0.585 238 Q HN 0.793 nan 8.270 nan 0.000 0.322 239 E N 0.371 120.563 120.200 -0.013 0.000 2.535 239 E HA 0.318 4.675 4.350 0.012 0.000 0.216 239 E C -0.159 176.428 176.600 -0.022 0.000 0.845 239 E CA 0.826 57.215 56.400 -0.018 0.000 1.306 239 E CB 0.990 30.678 29.700 -0.019 0.000 1.291 239 E HN 0.495 nan 8.360 nan 0.000 0.635 240 S N -1.088 114.600 115.700 -0.020 0.000 3.676 240 S HA 0.535 5.012 4.470 0.012 0.000 0.126 240 S C -1.107 173.483 174.600 -0.018 0.000 0.826 240 S CA 0.020 58.207 58.200 -0.022 0.000 1.177 240 S CB 0.588 63.771 63.200 -0.030 0.000 1.034 240 S HN 0.422 nan 8.310 nan 0.000 0.679 241 A N -0.257 122.554 122.820 -0.014 0.000 2.290 241 A HA 0.419 4.746 4.320 0.012 0.000 0.274 241 A C 0.470 178.049 177.584 -0.009 0.000 0.892 241 A CA -0.114 51.916 52.037 -0.011 0.000 0.688 241 A CB -0.724 18.269 19.000 -0.011 0.000 0.951 241 A HN 0.012 nan 8.150 nan 0.000 0.344 242 T N 1.471 116.021 114.554 -0.007 0.000 2.977 242 T HA -0.075 4.282 4.350 0.012 0.000 0.271 242 T C 1.980 176.679 174.700 -0.002 0.000 1.105 242 T CA 2.440 64.537 62.100 -0.005 0.000 1.116 242 T CB -0.172 68.694 68.868 -0.004 0.000 0.878 242 T HN 0.802 nan 8.240 nan 0.000 0.509 243 T N 1.346 115.898 114.554 -0.003 0.000 2.732 243 T HA -0.091 4.266 4.350 0.012 0.000 0.261 243 T C 2.055 176.756 174.700 0.001 0.000 1.040 243 T CA 0.871 62.971 62.100 0.001 0.000 1.145 243 T CB -0.223 68.645 68.868 -0.001 0.000 0.866 243 T HN 0.270 nan 8.240 nan 0.000 0.427 244 Q N 1.171 120.968 119.800 -0.005 0.000 2.135 244 Q HA -0.179 4.168 4.340 0.012 0.000 0.204 244 Q C 2.211 178.207 176.000 -0.006 0.000 0.981 244 Q CA 1.675 57.473 55.803 -0.009 0.000 0.856 244 Q CB -0.180 28.547 28.738 -0.018 0.000 0.902 244 Q HN 0.336 nan 8.270 nan 0.000 0.425 245 K N 0.742 121.138 120.400 -0.005 0.000 1.969 245 K HA -0.096 4.231 4.320 0.012 0.000 0.216 245 K C 1.879 178.482 176.600 0.004 0.000 1.048 245 K CA 2.180 58.465 56.287 -0.003 0.000 0.948 245 K CB -0.977 31.521 32.500 -0.003 0.000 0.726 245 K HN 0.148 nan 8.250 nan 0.000 0.442 246 A N 0.282 123.106 122.820 0.007 0.000 2.186 246 A HA -0.144 4.183 4.320 0.012 0.000 0.219 246 A C 1.968 179.564 177.584 0.021 0.000 1.159 246 A CA 1.908 53.953 52.037 0.014 0.000 0.680 246 A CB -0.663 18.346 19.000 0.014 0.000 0.787 246 A HN 0.555 nan 8.150 nan 0.000 0.467 247 E N 0.131 120.342 120.200 0.017 0.000 2.208 247 E HA -0.091 4.266 4.350 0.012 0.000 0.193 247 E C 1.872 178.486 176.600 0.023 0.000 0.988 247 E CA 1.264 57.678 56.400 0.024 0.000 0.828 247 E CB -0.174 29.536 29.700 0.017 0.000 0.763 247 E HN 0.625 nan 8.360 nan 0.000 0.478 248 K N 0.284 120.693 120.400 0.015 0.000 2.097 248 K HA -0.131 4.196 4.320 0.012 0.000 0.205 248 K C 2.075 178.690 176.600 0.025 0.000 1.050 248 K CA 1.350 57.646 56.287 0.016 0.000 0.938 248 K CB -0.041 32.463 32.500 0.007 0.000 0.718 248 K HN 0.137 nan 8.250 nan 0.000 0.442 249 E N 0.152 120.367 120.200 0.026 0.000 2.051 249 E HA -0.173 4.184 4.350 0.012 0.000 0.192 249 E C 1.529 178.154 176.600 0.041 0.000 0.991 249 E CA 1.515 57.934 56.400 0.032 0.000 0.799 249 E CB 0.115 29.833 29.700 0.030 0.000 0.748 249 E HN 0.113 nan 8.360 nan 0.000 0.449 250 V N 0.949 120.889 119.914 0.045 0.000 3.026 250 V HA -0.163 3.964 4.120 0.012 0.000 0.265 250 V C 1.988 178.108 176.094 0.044 0.000 1.121 250 V CA 1.815 64.145 62.300 0.051 0.000 1.142 250 V CB -0.507 31.349 31.823 0.054 0.000 0.730 250 V HN 0.323 nan 8.190 nan 0.000 0.503 251 T N -1.190 113.389 114.554 0.042 0.000 2.925 251 T HA 0.017 4.374 4.350 0.012 0.000 0.245 251 T C 2.107 176.833 174.700 0.042 0.000 1.025 251 T CA 0.185 62.312 62.100 0.045 0.000 1.149 251 T CB -0.158 68.741 68.868 0.051 0.000 0.866 251 T HN 0.159 nan 8.240 nan 0.000 0.437 252 R N 1.071 121.596 120.500 0.042 0.000 2.204 252 R HA -0.083 4.264 4.340 0.012 0.000 0.253 252 R C 2.185 178.505 176.300 0.032 0.000 1.172 252 R CA 1.233 57.356 56.100 0.039 0.000 0.994 252 R CB -0.760 29.562 30.300 0.036 0.000 0.874 252 R HN 0.457 nan 8.270 nan 0.000 0.462 253 M N -0.365 119.257 119.600 0.036 0.000 2.102 253 M HA -0.131 4.356 4.480 0.012 0.000 0.259 253 M C 2.064 178.377 176.300 0.021 0.000 1.083 253 M CA 1.413 56.737 55.300 0.040 0.000 1.141 253 M CB -0.117 32.518 32.600 0.058 0.000 1.318 253 M HN -0.122 nan 8.290 nan 0.000 0.421 254 V N 1.406 121.326 119.914 0.010 0.000 2.363 254 V HA -0.361 3.766 4.120 0.012 0.000 0.254 254 V C 2.319 178.383 176.094 -0.051 0.000 1.074 254 V CA 2.144 64.433 62.300 -0.019 0.000 1.069 254 V CB -0.908 30.905 31.823 -0.017 0.000 0.659 254 V HN 0.533 nan 8.190 nan 0.000 0.455 255 I N -0.901 119.638 120.570 -0.052 0.000 2.090 255 I HA -0.238 3.939 4.170 0.012 0.000 0.236 255 I C 2.409 178.473 176.117 -0.088 0.000 1.064 255 I CA 1.534 62.763 61.300 -0.118 0.000 1.324 255 I CB -0.378 37.574 38.000 -0.080 0.000 1.044 255 I HN 0.218 nan 8.210 nan 0.000 0.399 256 I N 0.537 121.090 120.570 -0.029 0.000 2.145 256 I HA -0.360 3.817 4.170 0.012 0.000 0.244 256 I C 2.637 178.767 176.117 0.022 0.000 1.075 256 I CA 1.997 63.297 61.300 0.000 0.000 1.332 256 I CB -0.872 37.147 38.000 0.030 0.000 1.033 256 I HN 0.332 nan 8.210 nan 0.000 0.410 257 M N -0.423 119.201 119.600 0.041 0.000 2.346 257 M HA -0.174 4.313 4.480 0.012 0.000 0.263 257 M C 2.037 178.392 176.300 0.093 0.000 1.064 257 M CA 1.216 56.575 55.300 0.098 0.000 1.083 257 M CB -0.215 32.422 32.600 0.061 0.000 1.399 257 M HN 0.076 nan 8.290 nan 0.000 0.435 258 V N -0.630 119.280 119.914 -0.007 0.000 3.052 258 V HA -0.118 4.009 4.120 0.012 0.000 0.254 258 V C 2.128 178.237 176.094 0.025 0.000 1.100 258 V CA 0.664 62.941 62.300 -0.037 0.000 1.112 258 V CB -0.183 31.510 31.823 -0.217 0.000 0.738 258 V HN 0.352 nan 8.190 nan 0.000 0.469 259 I N 1.115 121.679 120.570 -0.011 0.000 2.286 259 I HA -0.064 4.113 4.170 0.012 0.000 0.245 259 I C 2.510 178.619 176.117 -0.014 0.000 1.104 259 I CA 1.724 63.022 61.300 -0.003 0.000 1.397 259 I CB -1.249 36.738 38.000 -0.021 0.000 1.072 259 I HN 0.315 nan 8.210 nan 0.000 0.417 260 A N -0.767 122.020 122.820 -0.055 0.000 2.248 260 A HA -0.162 4.165 4.320 0.012 0.000 0.210 260 A C 1.954 179.261 177.584 -0.461 0.000 1.174 260 A CA 0.827 52.685 52.037 -0.297 0.000 0.750 260 A CB -0.736 18.119 19.000 -0.241 0.000 0.780 260 A HN 0.425 nan 8.150 nan 0.000 0.478 261 F N -1.017 118.835 119.950 -0.163 0.000 2.537 261 F HA 0.238 4.772 4.527 0.013 0.000 0.277 261 F C 1.539 177.429 175.800 0.150 0.000 1.013 261 F CA 0.454 58.494 58.000 0.065 0.000 1.332 261 F CB 0.128 39.196 39.000 0.112 0.000 1.108 261 F HN 0.089 nan 8.300 nan 0.000 0.679 262 L N 0.215 121.565 121.223 0.211 0.000 2.275 262 L HA -0.130 4.217 4.340 0.012 0.000 0.215 262 L C 2.136 179.043 176.870 0.062 0.000 1.119 262 L CA 0.929 55.871 54.840 0.170 0.000 0.790 262 L CB -0.522 41.656 42.059 0.197 0.000 0.919 262 L HN 0.227 nan 8.230 nan 0.000 0.443 263 I N -0.949 119.614 120.570 -0.012 0.000 2.277 263 I HA -0.287 3.890 4.170 0.012 0.000 0.243 263 I C 2.543 178.634 176.117 -0.044 0.000 1.094 263 I CA 0.970 62.274 61.300 0.006 0.000 1.393 263 I CB -0.124 37.869 38.000 -0.012 0.000 1.078 263 I HN 0.375 nan 8.210 nan 0.000 0.417 264 C N -0.292 118.767 119.300 -0.402 0.000 2.500 264 C HA -0.086 4.381 4.460 0.012 0.000 0.273 264 C C 1.933 176.327 174.990 -0.993 0.000 1.428 264 C CA 0.254 58.713 59.018 -0.933 0.000 1.766 264 C CB -1.304 25.778 27.740 -1.096 0.000 1.817 264 C HN 0.676 nan 8.230 nan 0.000 0.543 265 W N -1.960 119.112 121.300 -0.381 0.000 2.661 265 W HA 0.334 5.001 4.660 0.012 0.000 0.288 265 W C 1.687 178.186 176.519 -0.034 0.000 1.014 265 W CA -0.360 56.823 57.345 -0.270 0.000 1.396 265 W CB -0.337 28.808 29.460 -0.524 0.000 0.963 265 W HN -0.034 nan 8.180 nan 0.000 0.584 266 L N 2.233 123.565 121.223 0.182 0.000 2.056 266 L HA -0.039 4.308 4.340 0.012 0.000 0.207 266 L C -0.123 176.811 176.870 0.107 0.000 1.078 266 L CA 1.724 56.665 54.840 0.168 0.000 0.749 266 L CB -2.228 39.912 42.059 0.134 0.000 0.901 266 L HN -0.215 nan 8.230 nan 0.000 0.433 267 P HA -0.265 nan 4.420 nan 0.000 0.217 267 P C 1.475 178.817 177.300 0.070 0.000 1.148 267 P CA 1.711 64.862 63.100 0.085 0.000 0.828 267 P CB -0.060 31.717 31.700 0.128 0.000 0.783 268 Y N 1.012 121.289 120.300 -0.038 0.000 2.201 268 Y HA 0.227 4.784 4.550 0.011 0.000 0.292 268 Y C 2.708 178.538 175.900 -0.117 0.000 1.119 268 Y CA 1.543 59.597 58.100 -0.076 0.000 1.127 268 Y CB -0.981 37.450 38.460 -0.049 0.000 1.019 268 Y HN -0.092 nan 8.280 nan 0.000 0.514 269 A N 0.466 123.287 122.820 0.002 0.000 2.024 269 A HA -0.117 4.210 4.320 0.012 0.000 0.220 269 A C 2.331 179.749 177.584 -0.276 0.000 1.164 269 A CA 1.765 53.612 52.037 -0.316 0.000 0.643 269 A CB -1.700 17.026 19.000 -0.457 0.000 0.806 269 A HN 0.648 nan 8.150 nan 0.000 0.451 270 G N -0.339 108.382 108.800 -0.132 0.000 2.505 270 G HA2 -0.114 3.853 3.960 0.012 0.000 0.214 270 G HA3 -0.114 3.853 3.960 0.012 0.000 0.214 270 G C 1.510 176.361 174.900 -0.082 0.000 1.237 270 G CA 1.288 46.363 45.100 -0.042 0.000 0.802 270 G HN 0.318 nan 8.290 nan 0.000 0.549 271 V N 2.010 121.778 119.914 -0.243 0.000 2.278 271 V HA -0.267 3.860 4.120 0.012 0.000 0.251 271 V C 3.377 179.153 176.094 -0.530 0.000 1.062 271 V CA 2.364 64.382 62.300 -0.470 0.000 1.038 271 V CB -1.157 30.243 31.823 -0.705 0.000 0.646 271 V HN 0.511 nan 8.190 nan 0.000 0.447 272 A N -0.860 121.557 122.820 -0.672 0.000 1.940 272 A HA -0.254 4.073 4.320 0.012 0.000 0.219 272 A C 2.107 179.412 177.584 -0.466 0.000 1.176 272 A CA 2.182 53.676 52.037 -0.905 0.000 0.631 272 A CB -0.680 17.685 19.000 -1.058 0.000 0.814 272 A HN 0.542 nan 8.150 nan 0.000 0.446 273 F N -1.226 118.597 119.950 -0.213 0.000 2.163 273 F HA -0.079 4.456 4.527 0.013 0.000 0.297 273 F C 2.082 177.908 175.800 0.044 0.000 1.094 273 F CA 1.435 59.464 58.000 0.049 0.000 1.290 273 F CB -0.539 38.547 39.000 0.143 0.000 1.017 273 F HN 0.390 nan 8.300 nan 0.000 0.483 274 Y N 0.747 120.996 120.300 -0.084 0.000 2.070 274 Y HA -0.278 4.279 4.550 0.011 0.000 0.280 274 Y C 2.276 178.055 175.900 -0.203 0.000 1.148 274 Y CA 2.266 60.278 58.100 -0.147 0.000 1.125 274 Y CB -0.695 37.700 38.460 -0.109 0.000 0.975 274 Y HN 0.096 nan 8.280 nan 0.000 0.492 275 I N -0.720 119.792 120.570 -0.098 0.000 2.087 275 I HA -0.391 3.786 4.170 0.012 0.000 0.240 275 I C 2.293 178.323 176.117 -0.144 0.000 1.054 275 I CA 1.939 63.124 61.300 -0.193 0.000 1.311 275 I CB -0.695 37.019 38.000 -0.477 0.000 1.024 275 I HN 0.296 nan 8.210 nan 0.000 0.402 276 F N 2.114 121.855 119.950 -0.348 0.000 2.063 276 F HA -0.328 4.206 4.527 0.012 0.000 0.298 276 F C 2.796 178.401 175.800 -0.325 0.000 1.109 276 F CA 2.242 60.052 58.000 -0.317 0.000 1.212 276 F CB -0.954 37.765 39.000 -0.467 0.000 0.973 276 F HN 0.185 nan 8.300 nan 0.000 0.480 277 T N -2.847 111.440 114.554 -0.446 0.000 3.308 277 T HA -0.061 4.296 4.350 0.012 0.000 0.255 277 T C 0.029 174.505 174.700 -0.374 0.000 1.162 277 T CA 0.965 62.787 62.100 -0.464 0.000 1.031 277 T CB -0.864 67.725 68.868 -0.465 0.000 0.973 277 T HN 0.488 nan 8.240 nan 0.000 0.544 278 H N -0.029 118.783 119.070 -0.430 0.000 3.237 278 H HA 0.282 4.845 4.556 0.011 0.000 0.224 278 H C -0.542 174.717 175.328 -0.116 0.000 1.370 278 H CA -0.804 55.070 56.048 -0.290 0.000 1.112 278 H CB -0.181 29.348 29.762 -0.389 0.000 2.482 278 H HN 0.388 nan 8.280 nan 0.000 0.561 279 Q N 0.865 120.602 119.800 -0.104 0.000 2.514 279 Q HA 0.311 4.658 4.340 0.012 0.000 0.243 279 Q C 0.915 176.904 176.000 -0.018 0.000 1.339 279 Q CA 0.890 56.658 55.803 -0.058 0.000 0.879 279 Q CB -0.077 28.568 28.738 -0.155 0.000 1.625 279 Q HN 0.784 nan 8.270 nan 0.000 0.542 280 G N 0.006 108.847 108.800 0.068 0.000 3.246 280 G HA2 -0.186 3.781 3.960 0.012 0.000 0.218 280 G HA3 -0.186 3.781 3.960 0.012 0.000 0.218 280 G C 0.406 175.322 174.900 0.027 0.000 0.978 280 G CA -0.020 45.111 45.100 0.051 0.000 0.825 280 G HN 0.558 nan 8.290 nan 0.000 0.546 281 S N -0.001 115.739 115.700 0.067 0.000 2.647 281 S HA 0.437 4.914 4.470 0.012 0.000 0.251 281 S C -0.280 174.225 174.600 -0.159 0.000 1.320 281 S CA 0.587 58.821 58.200 0.056 0.000 0.968 281 S CB 0.909 64.266 63.200 0.261 0.000 1.005 281 S HN 0.242 nan 8.310 nan 0.000 0.576 282 D N 0.166 120.519 120.400 -0.079 0.000 2.381 282 D HA 0.593 5.240 4.640 0.012 0.000 0.235 282 D C -1.125 175.137 176.300 -0.063 0.000 1.068 282 D CA -0.586 53.308 54.000 -0.176 0.000 0.832 282 D CB 0.310 41.066 40.800 -0.074 0.000 1.101 282 D HN 0.474 nan 8.370 nan 0.000 0.515 283 F N 0.822 120.869 119.950 0.161 0.000 2.613 283 F HA 0.821 5.356 4.527 0.012 0.000 0.310 283 F C 0.247 176.169 175.800 0.204 0.000 1.085 283 F CA -1.368 56.692 58.000 0.099 0.000 0.945 283 F CB 1.130 40.283 39.000 0.256 0.000 1.298 283 F HN 0.263 nan 8.300 nan 0.000 0.455 284 G N 0.259 109.303 108.800 0.406 0.000 2.488 284 G HA2 0.555 4.522 3.960 0.012 0.000 0.318 284 G HA3 0.555 4.522 3.960 0.012 0.000 0.318 284 G C -2.082 173.080 174.900 0.436 0.000 1.188 284 G CA -2.006 43.313 45.100 0.366 0.000 0.944 284 G HN 0.472 nan 8.290 nan 0.000 0.495 285 P HA -0.121 nan 4.420 nan 0.000 0.216 285 P C 1.792 179.210 177.300 0.196 0.000 1.150 285 P CA 0.811 64.064 63.100 0.255 0.000 0.837 285 P CB 0.218 31.999 31.700 0.135 0.000 0.786 286 I N -1.247 119.418 120.570 0.158 0.000 2.286 286 I HA -0.197 3.980 4.170 0.012 0.000 0.248 286 I C 2.420 178.659 176.117 0.203 0.000 1.115 286 I CA 0.838 62.201 61.300 0.105 0.000 1.392 286 I CB -1.811 36.228 38.000 0.065 0.000 1.065 286 I HN -0.113 nan 8.210 nan 0.000 0.418 287 F N 2.102 122.094 119.950 0.071 0.000 2.032 287 F HA -0.326 4.208 4.527 0.012 0.000 0.297 287 F C 2.532 178.351 175.800 0.031 0.000 1.125 287 F CA 2.409 60.433 58.000 0.039 0.000 1.202 287 F CB -0.646 38.396 39.000 0.070 0.000 0.958 287 F HN 0.099 nan 8.300 nan 0.000 0.491 288 M N -0.173 119.433 119.600 0.011 0.000 2.541 288 M HA 0.034 4.521 4.480 0.012 0.000 0.252 288 M C 1.699 178.077 176.300 0.131 0.000 1.125 288 M CA 1.254 56.505 55.300 -0.082 0.000 1.091 288 M CB -0.907 31.661 32.600 -0.054 0.000 1.420 288 M HN 0.109 nan 8.290 nan 0.000 0.486 289 T N 1.325 115.976 114.554 0.162 0.000 2.674 289 T HA -0.099 4.258 4.350 0.012 0.000 0.265 289 T C 1.805 176.640 174.700 0.225 0.000 1.039 289 T CA 1.859 64.087 62.100 0.213 0.000 1.150 289 T CB -0.314 68.587 68.868 0.055 0.000 0.864 289 T HN 0.307 nan 8.240 nan 0.000 0.427 290 I N 2.414 123.052 120.570 0.113 0.000 2.069 290 I HA -0.135 4.042 4.170 0.012 0.000 0.237 290 I C -0.252 175.955 176.117 0.149 0.000 1.053 290 I CA 1.651 63.002 61.300 0.085 0.000 1.311 290 I CB -2.902 35.118 38.000 0.033 0.000 1.030 290 I HN 0.227 nan 8.210 nan 0.000 0.398 291 P HA -0.191 nan 4.420 nan 0.000 0.215 291 P C 1.660 179.087 177.300 0.212 0.000 1.157 291 P CA 2.473 65.689 63.100 0.195 0.000 0.874 291 P CB -0.039 31.741 31.700 0.134 0.000 0.790 292 A N -0.188 122.786 122.820 0.258 0.000 1.841 292 A HA -0.194 4.133 4.320 0.012 0.000 0.216 292 A C 2.179 179.700 177.584 -0.105 0.000 1.199 292 A CA 1.790 53.878 52.037 0.084 0.000 0.621 292 A CB -1.885 17.247 19.000 0.219 0.000 0.835 292 A HN 0.082 nan 8.150 nan 0.000 0.445 293 F N -1.476 118.466 119.950 -0.014 0.000 2.293 293 F HA -0.071 4.463 4.527 0.012 0.000 0.300 293 F C 1.923 177.752 175.800 0.048 0.000 1.086 293 F CA 1.316 59.315 58.000 -0.002 0.000 1.375 293 F CB -0.407 38.562 39.000 -0.052 0.000 1.045 293 F HN 0.396 nan 8.300 nan 0.000 0.516 294 F N 0.736 120.691 119.950 0.009 0.000 2.259 294 F HA 0.009 4.543 4.527 0.011 0.000 0.298 294 F C 2.196 177.888 175.800 -0.180 0.000 1.088 294 F CA 0.909 58.882 58.000 -0.046 0.000 1.358 294 F CB -0.850 38.101 39.000 -0.083 0.000 1.040 294 F HN -0.107 nan 8.300 nan 0.000 0.505 295 A N 0.736 123.179 122.820 -0.628 0.000 2.019 295 A HA -0.196 4.131 4.320 0.012 0.000 0.219 295 A C 2.165 179.234 177.584 -0.858 0.000 1.164 295 A CA 1.535 52.888 52.037 -1.140 0.000 0.644 295 A CB -0.763 17.439 19.000 -1.330 0.000 0.805 295 A HN 0.490 nan 8.150 nan 0.000 0.449 296 K N 0.008 120.154 120.400 -0.423 0.000 2.519 296 K HA -0.082 4.245 4.320 0.012 0.000 0.196 296 K C 1.636 178.258 176.600 0.037 0.000 1.041 296 K CA 1.370 57.596 56.287 -0.102 0.000 0.954 296 K CB -0.376 32.051 32.500 -0.121 0.000 0.774 296 K HN 0.747 nan 8.250 nan 0.000 0.480 297 T N -1.256 113.243 114.554 -0.092 0.000 3.072 297 T HA -0.103 4.254 4.350 0.012 0.000 0.266 297 T C 1.924 176.698 174.700 0.124 0.000 1.127 297 T CA 1.052 63.175 62.100 0.039 0.000 1.107 297 T CB -0.242 68.640 68.868 0.023 0.000 0.910 297 T HN 0.199 nan 8.240 nan 0.000 0.513 298 S N 1.858 117.598 115.700 0.067 0.000 2.465 298 S HA 0.031 4.508 4.470 0.012 0.000 0.241 298 S C 2.133 176.609 174.600 -0.207 0.000 1.000 298 S CA 0.616 58.932 58.200 0.193 0.000 0.964 298 S CB -0.722 62.706 63.200 0.380 0.000 0.763 298 S HN 0.717 nan 8.310 nan 0.000 0.512 299 A N 0.081 122.841 122.820 -0.099 0.000 2.238 299 A HA 0.493 4.820 4.320 0.012 0.000 0.208 299 A C 1.714 179.180 177.584 -0.196 0.000 1.177 299 A CA 0.705 52.627 52.037 -0.191 0.000 0.804 299 A CB -0.159 18.662 19.000 -0.298 0.000 0.823 299 A HN 0.533 nan 8.150 nan 0.000 0.482 300 V N -2.324 117.481 119.914 -0.182 0.000 3.161 300 V HA -0.036 4.091 4.120 0.012 0.000 0.228 300 V C 1.726 177.753 176.094 -0.110 0.000 1.415 300 V CA 0.549 62.783 62.300 -0.111 0.000 1.285 300 V CB -1.084 30.734 31.823 -0.009 0.000 1.100 300 V HN 0.662 nan 8.190 nan 0.000 0.478 301 Y N 1.507 121.818 120.300 0.018 0.000 2.723 301 Y HA -0.091 4.465 4.550 0.011 0.000 0.286 301 Y C 1.385 177.311 175.900 0.042 0.000 1.159 301 Y CA 1.561 59.680 58.100 0.031 0.000 1.442 301 Y CB -1.680 36.791 38.460 0.019 0.000 0.959 301 Y HN 0.383 nan 8.280 nan 0.000 0.581 302 N N 0.328 118.856 118.700 -0.286 0.000 2.420 302 N HA 0.057 4.804 4.740 0.012 0.000 0.185 302 N C -1.080 174.419 175.510 -0.019 0.000 1.033 302 N CA 0.390 53.349 53.050 -0.152 0.000 0.879 302 N CB -0.288 38.028 38.487 -0.284 0.000 1.071 302 N HN 0.154 nan 8.380 nan 0.000 0.437 303 P HA -0.096 nan 4.420 nan 0.000 0.217 303 P C 1.356 178.730 177.300 0.124 0.000 1.150 303 P CA 0.857 64.004 63.100 0.079 0.000 0.832 303 P CB 0.187 31.914 31.700 0.044 0.000 0.787 304 V N -0.422 119.546 119.914 0.091 0.000 2.343 304 V HA -0.240 3.887 4.120 0.012 0.000 0.247 304 V C 2.285 178.449 176.094 0.117 0.000 1.051 304 V CA 1.662 64.021 62.300 0.100 0.000 1.036 304 V CB -0.968 30.912 31.823 0.096 0.000 0.654 304 V HN 0.076 nan 8.190 nan 0.000 0.451 305 I N -1.277 119.376 120.570 0.138 0.000 2.202 305 I HA -0.254 3.923 4.170 0.012 0.000 0.242 305 I C 2.436 178.653 176.117 0.166 0.000 1.091 305 I CA 1.869 63.254 61.300 0.143 0.000 1.368 305 I CB -0.492 37.603 38.000 0.159 0.000 1.058 305 I HN 0.364 nan 8.210 nan 0.000 0.410 306 Y N 2.053 122.345 120.300 -0.014 0.000 2.097 306 Y HA -0.188 4.369 4.550 0.011 0.000 0.282 306 Y C 2.122 178.032 175.900 0.017 0.000 1.152 306 Y CA 1.381 59.440 58.100 -0.069 0.000 1.136 306 Y CB -0.499 37.833 38.460 -0.214 0.000 0.975 306 Y HN 0.054 nan 8.280 nan 0.000 0.498 307 I N 0.608 121.210 120.570 0.054 0.000 3.555 307 I HA -0.187 3.990 4.170 0.012 0.000 0.304 307 I C 1.096 177.235 176.117 0.037 0.000 1.246 307 I CA 0.471 61.811 61.300 0.067 0.000 1.220 307 I CB -0.316 37.768 38.000 0.140 0.000 1.001 307 I HN 0.352 nan 8.210 nan 0.000 0.513 308 M N -1.040 118.586 119.600 0.043 0.000 2.180 308 M HA 0.234 4.721 4.480 0.012 0.000 0.289 308 M C 1.276 177.597 176.300 0.035 0.000 1.089 308 M CA 0.651 55.973 55.300 0.037 0.000 1.120 308 M CB 0.379 33.010 32.600 0.052 0.000 1.864 308 M HN 0.179 nan 8.290 nan 0.000 0.636 309 M N 0.269 119.901 119.600 0.053 0.000 2.655 309 M HA 0.253 4.740 4.480 0.012 0.000 0.311 309 M C -0.056 176.276 176.300 0.053 0.000 1.229 309 M CA 0.172 55.505 55.300 0.055 0.000 0.972 309 M CB 0.111 32.756 32.600 0.074 0.000 1.366 309 M HN 0.100 nan 8.290 nan 0.000 0.500 310 N N 1.289 119.999 118.700 0.017 0.000 2.653 310 N HA 0.124 4.871 4.740 0.012 0.000 0.261 310 N C 0.179 175.671 175.510 -0.029 0.000 1.216 310 N CA 0.082 53.130 53.050 -0.003 0.000 0.784 310 N CB 1.256 39.702 38.487 -0.069 0.000 1.327 310 N HN 0.147 nan 8.380 nan 0.000 0.539 311 K N 1.311 121.698 120.400 -0.022 0.000 2.063 311 K HA -0.212 4.115 4.320 0.012 0.000 0.208 311 K C 1.828 178.385 176.600 -0.072 0.000 1.048 311 K CA 1.709 57.971 56.287 -0.042 0.000 0.928 311 K CB 0.210 32.693 32.500 -0.028 0.000 0.713 311 K HN 0.520 nan 8.250 nan 0.000 0.442 312 Q N -0.627 119.140 119.800 -0.056 0.000 2.084 312 Q HA -0.205 4.142 4.340 0.012 0.000 0.202 312 Q C 1.937 177.844 176.000 -0.154 0.000 0.978 312 Q CA 1.694 57.445 55.803 -0.086 0.000 0.844 312 Q CB -0.211 28.503 28.738 -0.041 0.000 0.898 312 Q HN 0.363 nan 8.270 nan 0.000 0.426 313 F N 1.136 120.916 119.950 -0.283 0.000 2.146 313 F HA -0.079 4.455 4.527 0.012 0.000 0.298 313 F C 2.487 178.076 175.800 -0.352 0.000 1.096 313 F CA 1.742 59.497 58.000 -0.407 0.000 1.275 313 F CB -0.257 38.289 39.000 -0.755 0.000 1.008 313 F HN 0.027 nan 8.300 nan 0.000 0.480 314 R N 0.546 120.894 120.500 -0.255 0.000 2.094 314 R HA -0.217 4.130 4.340 0.012 0.000 0.239 314 R C 2.131 178.242 176.300 -0.315 0.000 1.137 314 R CA 2.160 58.106 56.100 -0.258 0.000 0.943 314 R CB -0.620 29.608 30.300 -0.121 0.000 0.850 314 R HN 0.296 nan 8.270 nan 0.000 0.433 315 N N 0.251 118.796 118.700 -0.258 0.000 2.084 315 N HA -0.177 4.570 4.740 0.012 0.000 0.190 315 N C 1.917 177.237 175.510 -0.317 0.000 1.030 315 N CA 1.651 54.565 53.050 -0.227 0.000 0.849 315 N CB -0.484 37.904 38.487 -0.164 0.000 1.012 315 N HN 0.341 nan 8.380 nan 0.000 0.423 316 C N 1.280 120.281 119.300 -0.499 0.000 2.413 316 C HA -0.080 4.387 4.460 0.012 0.000 0.277 316 C C 2.844 177.513 174.990 -0.535 0.000 1.265 316 C CA 0.489 59.053 59.018 -0.756 0.000 1.752 316 C CB -0.956 25.975 27.740 -1.349 0.000 1.998 316 C HN 0.475 nan 8.230 nan 0.000 0.489 317 M N 0.193 119.428 119.600 -0.609 0.000 2.077 317 M HA -0.125 4.362 4.480 0.012 0.000 0.261 317 M C 2.137 178.304 176.300 -0.222 0.000 1.070 317 M CA 1.919 56.953 55.300 -0.442 0.000 1.125 317 M CB -0.234 32.040 32.600 -0.544 0.000 1.339 317 M HN 0.231 nan 8.290 nan 0.000 0.409 318 V N 0.348 120.143 119.914 -0.200 0.000 2.332 318 V HA -0.283 3.844 4.120 0.012 0.000 0.248 318 V C 2.297 178.343 176.094 -0.081 0.000 1.055 318 V CA 2.355 64.586 62.300 -0.115 0.000 1.038 318 V CB -1.270 30.492 31.823 -0.101 0.000 0.651 318 V HN 0.575 nan 8.190 nan 0.000 0.450 319 T N -0.371 114.131 114.554 -0.088 0.000 2.720 319 T HA -0.196 4.161 4.350 0.012 0.000 0.268 319 T C 1.952 176.653 174.700 0.001 0.000 1.037 319 T CA 2.165 64.247 62.100 -0.030 0.000 1.144 319 T CB -0.326 68.543 68.868 0.001 0.000 0.864 319 T HN 0.597 nan 8.240 nan 0.000 0.444 320 T N 2.275 116.836 114.554 0.011 0.000 2.732 320 T HA 0.101 4.458 4.350 0.012 0.000 0.261 320 T C 2.026 176.733 174.700 0.012 0.000 1.040 320 T CA 0.758 62.871 62.100 0.022 0.000 1.145 320 T CB -0.456 68.422 68.868 0.017 0.000 0.866 320 T HN 0.218 nan 8.240 nan 0.000 0.427 321 L N 0.792 122.007 121.223 -0.014 0.000 2.042 321 L HA -0.098 4.249 4.340 0.012 0.000 0.210 321 L C 1.778 178.647 176.870 -0.002 0.000 1.076 321 L CA 0.821 55.658 54.840 -0.006 0.000 0.749 321 L CB -0.618 41.425 42.059 -0.025 0.000 0.893 321 L HN 0.337 nan 8.230 nan 0.000 0.432 322 C N -0.386 118.907 119.300 -0.011 0.000 2.327 322 C HA 0.104 4.571 4.460 0.012 0.000 0.401 322 C C 2.077 177.067 174.990 -0.001 0.000 1.297 322 C CA -0.872 58.142 59.018 -0.008 0.000 1.628 322 C CB -2.477 25.254 27.740 -0.015 0.000 1.787 322 C HN 0.727 nan 8.230 nan 0.000 0.590 323 C N 0.828 120.133 119.300 0.008 0.000 5.884 323 C HA -0.332 4.135 4.460 0.012 0.000 0.328 323 C C 2.676 177.670 174.990 0.006 0.000 2.433 323 C CA 1.744 60.770 59.018 0.013 0.000 2.197 323 C CB -1.811 25.936 27.740 0.012 0.000 3.236 323 C HN 0.758 nan 8.230 nan 0.000 0.260 324 G N -0.279 108.522 108.800 0.001 0.000 2.707 324 G HA2 0.194 4.161 3.960 0.012 0.000 0.192 324 G HA3 0.194 4.161 3.960 0.012 0.000 0.192 324 G C 0.746 175.643 174.900 -0.006 0.000 1.471 324 G CA 1.932 47.031 45.100 -0.003 0.000 0.865 324 G HN 0.814 nan 8.290 nan 0.000 0.529 325 K N -1.656 118.740 120.400 -0.007 0.000 2.359 325 K HA 0.133 4.460 4.320 0.012 0.000 0.315 325 K C -0.636 175.956 176.600 -0.013 0.000 1.027 325 K CA 0.143 56.425 56.287 -0.008 0.000 0.806 325 K CB -0.147 32.349 32.500 -0.007 0.000 3.499 325 K HN 0.295 nan 8.250 nan 0.000 1.216 326 N N 2.122 120.814 118.700 -0.013 0.000 2.573 326 N HA -0.079 4.668 4.740 0.012 0.000 0.280 326 N C -2.374 173.122 175.510 -0.023 0.000 1.187 326 N CA 0.490 53.530 53.050 -0.016 0.000 0.717 326 N CB -0.077 38.402 38.487 -0.013 0.000 0.899 326 N HN 0.268 nan 8.380 nan 0.000 0.546 327 P HA -0.047 nan 4.420 nan 0.000 0.258 327 P C 1.377 178.652 177.300 -0.040 0.000 1.403 327 P CA -0.346 62.728 63.100 -0.043 0.000 0.826 327 P CB 0.095 31.765 31.700 -0.050 0.000 1.414 328 L N -0.715 120.490 121.223 -0.030 0.000 3.594 328 L HA -0.378 3.969 4.340 0.012 0.000 0.095 328 L C 2.106 178.959 176.870 -0.028 0.000 3.986 328 L CA 2.638 57.463 54.840 -0.026 0.000 1.122 328 L CB -2.793 39.252 42.059 -0.024 0.000 3.250 328 L HN 0.328 nan 8.230 nan 0.000 0.634 329 G N 0.108 108.890 108.800 -0.031 0.000 2.664 329 G HA2 -0.370 3.597 3.960 0.012 0.000 0.595 329 G HA3 -0.370 3.597 3.960 0.012 0.000 0.595 329 G C 0.468 175.352 174.900 -0.026 0.000 1.190 329 G CA 1.420 46.501 45.100 -0.031 0.000 0.891 329 G HN 0.680 nan 8.290 nan 0.000 0.663 330 D N 0.477 120.860 120.400 -0.029 0.000 2.539 330 D HA 0.276 4.923 4.640 0.012 0.000 0.232 330 D C 0.776 177.060 176.300 -0.028 0.000 1.256 330 D CA 0.415 54.400 54.000 -0.024 0.000 0.810 330 D CB 0.447 41.235 40.800 -0.020 0.000 1.090 330 D HN 0.509 nan 8.370 nan 0.000 0.519 331 D N 0.363 120.741 120.400 -0.037 0.000 3.439 331 D HA -0.208 4.439 4.640 0.012 0.000 0.238 331 D C 0.628 176.904 176.300 -0.041 0.000 1.727 331 D CA 0.753 54.727 54.000 -0.043 0.000 1.145 331 D CB -0.097 40.683 40.800 -0.034 0.000 0.764 331 D HN 0.072 nan 8.370 nan 0.000 0.938 332 E N 0.547 120.724 120.200 -0.038 0.000 2.498 332 E HA 0.338 4.695 4.350 0.012 0.000 0.203 332 E C 1.194 177.782 176.600 -0.020 0.000 1.013 332 E CA 1.066 57.447 56.400 -0.030 0.000 0.927 332 E CB 0.205 29.885 29.700 -0.032 0.000 1.012 332 E HN 0.539 nan 8.360 nan 0.000 0.482 333 A N -0.118 122.690 122.820 -0.020 0.000 4.115 333 A HA -0.258 4.069 4.320 0.012 0.000 0.268 333 A C 1.071 178.648 177.584 -0.012 0.000 0.917 333 A CA 1.869 53.898 52.037 -0.014 0.000 1.090 333 A CB -1.474 17.519 19.000 -0.012 0.000 1.067 333 A HN 0.332 nan 8.150 nan 0.000 0.828 334 S N -1.617 114.075 115.700 -0.013 0.000 2.837 334 S HA 0.675 5.152 4.470 0.012 0.000 0.314 334 S C 0.521 175.114 174.600 -0.012 0.000 1.098 334 S CA 0.017 58.212 58.200 -0.009 0.000 0.903 334 S CB 0.892 64.088 63.200 -0.006 0.000 1.310 334 S HN 1.443 nan 8.310 nan 0.000 0.581 335 T N 1.424 115.974 114.554 -0.008 0.000 2.836 335 T HA 0.226 4.583 4.350 0.012 0.000 0.343 335 T C 0.278 174.968 174.700 -0.017 0.000 1.081 335 T CA 0.120 62.216 62.100 -0.008 0.000 1.126 335 T CB -0.572 68.295 68.868 -0.000 0.000 1.060 335 T HN 0.768 nan 8.240 nan 0.000 0.536 336 T N -1.844 112.701 114.554 -0.016 0.000 2.693 336 T HA 0.806 5.163 4.350 0.012 0.000 0.278 336 T C -0.227 174.466 174.700 -0.012 0.000 0.994 336 T CA -0.337 61.747 62.100 -0.028 0.000 1.033 336 T CB 1.550 70.405 68.868 -0.022 0.000 1.342 336 T HN 1.772 nan 8.240 nan 0.000 0.538 337 V N -0.883 119.034 119.914 0.005 0.000 3.002 337 V HA 0.633 4.760 4.120 0.012 0.000 0.259 337 V C -1.609 174.691 176.094 0.344 0.000 1.748 337 V CA 0.081 62.431 62.300 0.083 0.000 0.954 337 V CB 1.259 33.112 31.823 0.050 0.000 1.323 337 V HN 1.460 nan 8.190 nan 0.000 0.458 338 S N 4.208 120.071 115.700 0.271 0.000 3.178 338 S HA 0.417 4.894 4.470 0.012 0.000 0.300 338 S C 0.138 174.639 174.600 -0.165 0.000 1.242 338 S CA -0.041 58.178 58.200 0.032 0.000 1.291 338 S CB 1.134 64.320 63.200 -0.023 0.000 1.484 338 S HN 1.006 nan 8.310 nan 0.000 0.468 339 K N 0.184 120.451 120.400 -0.223 0.000 2.274 339 K HA 0.229 4.556 4.320 0.012 0.000 0.219 339 K C 1.670 178.224 176.600 -0.078 0.000 1.058 339 K CA 1.182 57.380 56.287 -0.149 0.000 0.920 339 K CB -0.201 32.194 32.500 -0.174 0.000 1.124 339 K HN 0.509 nan 8.250 nan 0.000 0.464 340 T N 0.724 115.238 114.554 -0.068 0.000 2.990 340 T HA 0.035 4.392 4.350 0.012 0.000 0.250 340 T C 0.931 175.614 174.700 -0.029 0.000 1.041 340 T CA 0.296 62.373 62.100 -0.039 0.000 1.010 340 T CB 0.124 68.973 68.868 -0.032 0.000 1.003 340 T HN 0.466 nan 8.240 nan 0.000 0.499 341 E N 0.599 120.780 120.200 -0.032 0.000 4.034 341 E HA 0.019 4.376 4.350 0.012 0.000 0.567 341 E C 0.973 177.567 176.600 -0.009 0.000 0.339 341 E CA 0.740 57.130 56.400 -0.017 0.000 3.626 341 E CB -0.799 28.894 29.700 -0.011 0.000 2.218 341 E HN 0.032 nan 8.360 nan 0.000 0.331 342 T N -0.493 114.060 114.554 -0.001 0.000 3.327 342 T HA 0.130 4.487 4.350 0.012 0.000 0.241 342 T C 0.558 175.262 174.700 0.007 0.000 0.907 342 T CA 0.061 62.162 62.100 0.001 0.000 0.931 342 T CB -0.742 68.126 68.868 -0.000 0.000 1.112 342 T HN 0.304 nan 8.240 nan 0.000 0.589 343 S N 1.821 117.524 115.700 0.006 0.000 2.710 343 S HA 0.084 4.561 4.470 0.012 0.000 0.224 343 S C 0.926 175.528 174.600 0.004 0.000 0.948 343 S CA -0.516 57.691 58.200 0.011 0.000 0.949 343 S CB -0.147 63.055 63.200 0.002 0.000 0.778 343 S HN 0.799 nan 8.310 nan 0.000 0.498 344 Q N 1.285 121.086 119.800 0.001 0.000 2.262 344 Q HA 0.060 4.407 4.340 0.012 0.000 0.298 344 Q C -0.278 175.722 176.000 0.000 0.000 1.083 344 Q CA 0.004 55.806 55.803 -0.001 0.000 0.962 344 Q CB 0.072 28.808 28.738 -0.002 0.000 1.104 344 Q HN 0.066 nan 8.270 nan 0.000 0.376 345 V N 2.761 122.675 119.914 0.000 0.000 2.509 345 V HA 0.159 4.286 4.120 0.012 0.000 0.297 345 V C 0.681 176.774 176.094 -0.001 0.000 1.014 345 V CA 0.892 63.193 62.300 0.001 0.000 1.127 345 V CB 0.314 32.137 31.823 -0.000 0.000 0.925 345 V HN 0.909 nan 8.190 nan 0.000 0.480 346 A N 5.700 128.520 122.820 -0.000 0.000 3.129 346 A HA 0.639 4.966 4.320 0.012 0.000 0.282 346 A C -1.387 176.195 177.584 -0.003 0.000 0.948 346 A CA -0.733 51.303 52.037 -0.002 0.000 1.027 346 A CB -0.313 18.686 19.000 -0.002 0.000 1.123 346 A HN 0.787 nan 8.150 nan 0.000 0.485 347 P HA 0.660 nan 4.420 nan 0.000 0.310 347 P C 0.608 177.903 177.300 -0.007 0.000 1.399 347 P CA 0.376 63.473 63.100 -0.006 0.000 0.849 347 P CB 0.340 32.035 31.700 -0.008 0.000 2.098 348 A N 0.000 122.815 122.820 -0.009 0.000 2.254 348 A HA 0.000 4.327 4.320 0.012 0.000 0.244 348 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 348 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486