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 2ped_1_B 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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 N N 0.519 119.204 118.700 -0.024 0.000 2.309 2 N HA 0.033 4.773 4.740 0.000 0.000 0.182 2 N C 0.846 176.271 175.510 -0.143 0.000 1.018 2 N CA 1.135 54.136 53.050 -0.082 0.000 0.876 2 N CB 0.694 39.144 38.487 -0.062 0.000 0.972 2 N HN 0.814 nan 8.380 nan 0.000 0.434 3 G N -1.004 107.726 108.800 -0.117 0.000 2.818 3 G HA2 0.486 4.446 3.960 0.000 0.000 0.286 3 G HA3 0.486 4.446 3.960 0.000 0.000 0.286 3 G C -1.242 173.487 174.900 -0.284 0.000 1.364 3 G CA -0.313 44.594 45.100 -0.321 0.000 0.938 3 G HN -0.080 nan 8.290 nan 0.000 0.490 4 T N 0.811 115.150 114.554 -0.358 0.000 2.893 4 T HA 0.364 4.714 4.350 0.000 0.000 0.324 4 T C -0.167 174.446 174.700 -0.144 0.000 1.082 4 T CA -0.347 61.680 62.100 -0.121 0.000 0.983 4 T CB 1.146 70.052 68.868 0.062 0.000 1.005 4 T HN 0.559 nan 8.240 nan 0.000 0.475 5 E N 2.661 122.828 120.200 -0.056 0.000 2.289 5 E HA 0.518 4.868 4.350 0.000 0.000 0.278 5 E C 0.310 176.720 176.600 -0.317 0.000 1.032 5 E CA -0.520 55.894 56.400 0.024 0.000 0.854 5 E CB 0.631 30.488 29.700 0.263 0.000 1.046 5 E HN 0.700 nan 8.360 nan 0.000 0.409 6 G N 3.087 111.292 108.800 -0.991 0.000 2.887 6 G HA2 0.335 4.295 3.960 0.000 0.000 0.277 6 G HA3 0.335 4.295 3.960 0.000 0.000 0.277 6 G C -1.939 172.569 174.900 -0.654 0.000 1.346 6 G CA -0.991 43.288 45.100 -1.368 0.000 1.058 6 G HN 0.550 nan 8.290 nan 0.000 0.535 7 P HA 0.015 nan 4.420 nan 0.000 0.245 7 P C 0.493 177.745 177.300 -0.081 0.000 1.206 7 P CA 0.830 63.866 63.100 -0.106 0.000 0.781 7 P CB 0.590 32.292 31.700 0.002 0.000 0.994 8 N N -1.707 116.956 118.700 -0.062 0.000 2.297 8 N HA 0.116 4.856 4.740 0.000 0.000 0.208 8 N C 0.238 175.955 175.510 0.344 0.000 1.176 8 N CA -0.127 53.048 53.050 0.209 0.000 0.882 8 N CB 0.617 39.413 38.487 0.515 0.000 1.134 8 N HN -0.001 nan 8.380 nan 0.000 0.489 9 F N -1.946 118.115 119.950 0.185 0.000 3.012 9 F HA 0.561 5.088 4.527 0.000 0.000 0.346 9 F C -1.451 174.462 175.800 0.188 0.000 1.239 9 F CA -1.083 56.993 58.000 0.127 0.000 1.028 9 F CB 0.872 39.870 39.000 -0.005 0.000 1.497 9 F HN -0.233 nan 8.300 nan 0.000 0.521 10 Y N 1.110 121.594 120.300 0.308 0.000 2.326 10 Y HA 0.482 5.032 4.550 0.000 0.000 0.320 10 Y C -1.808 174.190 175.900 0.163 0.000 1.183 10 Y CA -1.130 57.069 58.100 0.165 0.000 1.472 10 Y CB 0.498 38.990 38.460 0.053 0.000 1.213 10 Y HN 0.588 nan 8.280 nan 0.000 0.449 11 V N 6.981 126.899 119.914 0.007 0.000 2.521 11 V HA 0.206 4.326 4.120 0.000 0.000 0.286 11 V C -1.709 174.270 176.094 -0.191 0.000 1.034 11 V CA -1.165 61.123 62.300 -0.019 0.000 1.045 11 V CB 0.886 32.770 31.823 0.100 0.000 0.974 11 V HN 0.594 nan 8.190 nan 0.000 0.480 12 P HA 0.171 nan 4.420 nan 0.000 0.228 12 P C -0.777 176.572 177.300 0.082 0.000 1.748 12 P CA 0.280 63.358 63.100 -0.036 0.000 0.909 12 P CB -0.361 31.478 31.700 0.232 0.000 1.882 13 F N -0.044 119.830 119.950 -0.126 0.000 2.608 13 F HA 0.399 4.926 4.527 0.000 0.000 0.309 13 F C -0.052 175.708 175.800 -0.066 0.000 1.103 13 F CA -0.802 57.176 58.000 -0.037 0.000 0.954 13 F CB 2.098 41.158 39.000 0.100 0.000 1.267 13 F HN -0.245 nan 8.300 nan 0.000 0.444 14 S N 2.565 117.930 115.700 -0.559 0.000 2.593 14 S HA 0.167 4.637 4.470 0.000 0.000 0.269 14 S C 0.229 174.696 174.600 -0.220 0.000 1.334 14 S CA -0.112 57.876 58.200 -0.353 0.000 1.015 14 S CB 0.472 63.440 63.200 -0.387 0.000 0.912 14 S HN 0.711 nan 8.310 nan 0.000 0.541 15 N N 1.347 119.985 118.700 -0.103 0.000 2.338 15 N HA 0.192 4.932 4.740 0.000 0.000 0.251 15 N C 1.036 176.512 175.510 -0.057 0.000 1.199 15 N CA -0.151 52.874 53.050 -0.043 0.000 0.879 15 N CB 0.056 38.536 38.487 -0.011 0.000 1.159 15 N HN 0.683 nan 8.380 nan 0.000 0.514 16 K N -0.657 119.689 120.400 -0.090 0.000 2.103 16 K HA -0.103 4.217 4.320 0.000 0.000 0.207 16 K C 1.205 177.777 176.600 -0.047 0.000 1.048 16 K CA 1.861 58.106 56.287 -0.069 0.000 0.930 16 K CB 0.025 32.471 32.500 -0.089 0.000 0.716 16 K HN 0.287 nan 8.250 nan 0.000 0.444 17 T N -3.254 111.274 114.554 -0.042 0.000 3.129 17 T HA 0.158 4.508 4.350 0.000 0.000 0.251 17 T C 1.206 175.889 174.700 -0.028 0.000 1.117 17 T CA 0.429 62.517 62.100 -0.019 0.000 1.034 17 T CB 0.153 69.028 68.868 0.012 0.000 0.968 17 T HN 0.379 nan 8.240 nan 0.000 0.526 18 G N 0.639 109.415 108.800 -0.039 0.000 2.203 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 18 G C 0.644 175.483 174.900 -0.102 0.000 1.012 18 G CA 0.299 45.367 45.100 -0.054 0.000 0.749 18 G HN 0.695 nan 8.290 nan 0.000 0.512 19 V N -0.200 119.623 119.914 -0.152 0.000 3.647 19 V HA 0.336 4.456 4.120 0.000 0.000 0.279 19 V C 1.256 176.903 176.094 -0.745 0.000 1.314 19 V CA 0.547 62.657 62.300 -0.317 0.000 1.125 19 V CB 0.439 32.121 31.823 -0.233 0.000 0.907 19 V HN 0.257 nan 8.190 nan 0.000 0.434 20 V N 2.116 121.730 119.914 -0.500 0.000 2.546 20 V HA 0.471 4.591 4.120 0.000 0.000 0.284 20 V C 0.227 176.181 176.094 -0.233 0.000 1.050 20 V CA -0.154 61.849 62.300 -0.495 0.000 0.981 20 V CB 1.274 33.071 31.823 -0.043 0.000 0.990 20 V HN 0.441 nan 8.190 nan 0.000 0.474 21 R N 2.441 122.875 120.500 -0.110 0.000 2.651 21 R HA 0.412 4.752 4.340 0.000 0.000 0.278 21 R C -0.440 175.706 176.300 -0.256 0.000 1.010 21 R CA -0.608 55.424 56.100 -0.112 0.000 0.896 21 R CB 1.984 32.219 30.300 -0.109 0.000 1.211 21 R HN 0.732 nan 8.270 nan 0.000 0.456 22 S N 2.795 118.238 115.700 -0.429 0.000 2.643 22 S HA -0.020 4.450 4.470 0.000 0.000 0.310 22 S C -1.229 173.010 174.600 -0.603 0.000 1.253 22 S CA -0.696 56.969 58.200 -0.892 0.000 1.047 22 S CB 0.452 63.430 63.200 -0.370 0.000 0.767 22 S HN 0.466 nan 8.310 nan 0.000 0.498 23 P HA 0.061 nan 4.420 nan 0.000 0.242 23 P C 0.282 177.470 177.300 -0.187 0.000 1.197 23 P CA 0.598 63.451 63.100 -0.411 0.000 0.765 23 P CB -0.090 31.338 31.700 -0.452 0.000 0.936 24 F N -0.118 119.878 119.950 0.076 0.000 2.678 24 F HA 0.281 4.808 4.527 0.000 0.000 0.305 24 F C 1.731 177.654 175.800 0.204 0.000 1.090 24 F CA 0.104 58.242 58.000 0.231 0.000 1.272 24 F CB 0.132 39.228 39.000 0.160 0.000 1.060 24 F HN -0.079 nan 8.300 nan 0.000 0.576 25 E N -0.538 119.712 120.200 0.083 0.000 2.603 25 E HA 0.553 4.903 4.350 0.000 0.000 0.224 25 E C 0.079 176.314 176.600 -0.608 0.000 0.896 25 E CA 0.054 56.392 56.400 -0.104 0.000 1.224 25 E CB 1.114 30.793 29.700 -0.036 0.000 1.206 25 E HN 0.072 nan 8.360 nan 0.000 0.576 26 A N 1.334 123.513 122.820 -1.068 0.000 2.599 26 A HA 0.482 4.802 4.320 0.000 0.000 0.294 26 A C -2.960 174.008 177.584 -1.026 0.000 1.055 26 A CA -1.317 50.014 52.037 -1.176 0.000 0.683 26 A CB 0.706 19.414 19.000 -0.486 0.000 1.278 26 A HN -0.209 nan 8.150 nan 0.000 0.412 27 P HA 0.027 nan 4.420 nan 0.000 0.263 27 P C -0.250 176.655 177.300 -0.659 0.000 1.168 27 P CA 0.593 63.305 63.100 -0.646 0.000 0.759 27 P CB 0.415 31.733 31.700 -0.636 0.000 0.782 28 Q N 2.156 121.450 119.800 -0.843 0.000 2.242 28 Q HA 0.069 4.409 4.340 0.000 0.000 0.246 28 Q C 0.511 175.967 176.000 -0.907 0.000 0.883 28 Q CA -0.046 55.221 55.803 -0.893 0.000 0.984 28 Q CB -0.150 28.264 28.738 -0.540 0.000 1.096 28 Q HN 0.551 nan 8.270 nan 0.000 0.452 29 Y N -0.110 119.840 120.300 -0.584 0.000 2.465 29 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 29 Y C 1.790 177.538 175.900 -0.253 0.000 1.150 29 Y CA 0.760 58.629 58.100 -0.385 0.000 1.293 29 Y CB -0.738 37.552 38.460 -0.283 0.000 0.977 29 Y HN 0.382 nan 8.280 nan 0.000 0.556 30 Y N -3.061 117.186 120.300 -0.088 0.000 2.529 30 Y HA 0.188 4.739 4.550 0.000 0.000 0.290 30 Y C 1.368 177.034 175.900 -0.389 0.000 1.177 30 Y CA 0.071 58.057 58.100 -0.190 0.000 1.305 30 Y CB -1.000 37.317 38.460 -0.238 0.000 1.047 30 Y HN 0.053 nan 8.280 nan 0.000 0.522 31 L N 0.230 121.070 121.223 -0.639 0.000 2.354 31 L HA 0.507 4.847 4.340 0.000 0.000 0.212 31 L C 0.789 177.545 176.870 -0.191 0.000 1.091 31 L CA 0.379 54.927 54.840 -0.486 0.000 0.828 31 L CB 0.070 41.886 42.059 -0.406 0.000 0.973 31 L HN 0.326 nan 8.230 nan 0.000 0.461 32 A N -0.785 121.994 122.820 -0.069 0.000 2.599 32 A HA 0.426 4.746 4.320 0.000 0.000 0.294 32 A C -1.053 176.570 177.584 0.066 0.000 1.055 32 A CA -0.788 51.212 52.037 -0.061 0.000 0.683 32 A CB 0.853 19.697 19.000 -0.260 0.000 1.278 32 A HN -0.072 nan 8.150 nan 0.000 0.412 33 E N 0.977 121.143 120.200 -0.056 0.000 2.481 33 E HA 0.072 4.422 4.350 0.000 0.000 0.263 33 E C -1.745 174.850 176.600 -0.008 0.000 0.992 33 E CA -1.223 55.158 56.400 -0.031 0.000 0.938 33 E CB 0.146 29.816 29.700 -0.050 0.000 0.933 33 E HN 0.280 nan 8.360 nan 0.000 0.453 34 P HA -0.126 nan 4.420 nan 0.000 0.222 34 P C 1.216 178.553 177.300 0.063 0.000 1.147 34 P CA 1.069 64.168 63.100 -0.002 0.000 0.790 34 P CB -0.031 31.404 31.700 -0.442 0.000 0.780 35 W N -0.371 120.945 121.300 0.027 0.000 2.584 35 W HA 0.026 4.686 4.660 0.000 0.000 0.264 35 W C 1.089 177.613 176.519 0.009 0.000 1.264 35 W CA 0.472 57.817 57.345 -0.001 0.000 1.306 35 W CB -1.190 28.254 29.460 -0.027 0.000 1.110 35 W HN 0.072 nan 8.180 nan 0.000 0.606 36 Q N 0.111 119.325 119.800 -0.976 0.000 2.137 36 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 36 Q C 2.064 177.739 176.000 -0.541 0.000 0.960 36 Q CA 1.451 56.604 55.803 -1.085 0.000 0.847 36 Q CB -0.576 27.429 28.738 -1.222 0.000 0.915 36 Q HN 0.234 nan 8.270 nan 0.000 0.448 37 F N 0.446 120.199 119.950 -0.329 0.000 2.234 37 F HA -0.125 4.402 4.527 0.000 0.000 0.299 37 F C 2.543 178.245 175.800 -0.164 0.000 1.087 37 F CA 0.862 58.734 58.000 -0.212 0.000 1.340 37 F CB -0.125 38.841 39.000 -0.057 0.000 1.031 37 F HN -0.066 nan 8.300 nan 0.000 0.500 38 S N -0.404 115.342 115.700 0.076 0.000 2.402 38 S HA -0.184 4.286 4.470 0.000 0.000 0.229 38 S C 2.014 176.623 174.600 0.015 0.000 1.021 38 S CA 0.890 59.115 58.200 0.042 0.000 0.974 38 S CB -0.248 62.992 63.200 0.066 0.000 0.800 38 S HN 0.188 nan 8.310 nan 0.000 0.484 39 M N 1.406 120.992 119.600 -0.023 0.000 2.086 39 M HA 0.031 4.511 4.480 0.000 0.000 0.261 39 M C 1.718 177.970 176.300 -0.080 0.000 1.067 39 M CA 1.480 56.765 55.300 -0.026 0.000 1.116 39 M CB -0.666 31.881 32.600 -0.088 0.000 1.348 39 M HN 0.255 nan 8.290 nan 0.000 0.407 40 L N -1.159 119.928 121.223 -0.228 0.000 2.046 40 L HA -0.185 4.155 4.340 0.000 0.000 0.208 40 L C 2.483 179.331 176.870 -0.036 0.000 1.077 40 L CA 1.193 55.846 54.840 -0.312 0.000 0.747 40 L CB -1.122 40.531 42.059 -0.677 0.000 0.896 40 L HN 0.354 nan 8.230 nan 0.000 0.432 41 A N 0.201 123.010 122.820 -0.018 0.000 1.917 41 A HA -0.249 4.071 4.320 0.000 0.000 0.219 41 A C 2.530 180.173 177.584 0.098 0.000 1.182 41 A CA 2.054 54.116 52.037 0.042 0.000 0.633 41 A CB -0.742 18.255 19.000 -0.005 0.000 0.819 41 A HN 0.435 nan 8.150 nan 0.000 0.448 42 A N -1.351 121.528 122.820 0.098 0.000 1.845 42 A HA -0.124 4.196 4.320 0.000 0.000 0.215 42 A C 2.132 179.850 177.584 0.224 0.000 1.195 42 A CA 1.754 53.888 52.037 0.161 0.000 0.616 42 A CB -1.106 17.973 19.000 0.131 0.000 0.832 42 A HN 0.811 nan 8.150 nan 0.000 0.443 43 Y N 0.152 120.478 120.300 0.043 0.000 2.096 43 Y HA -0.323 4.228 4.550 0.000 0.000 0.278 43 Y C 2.299 178.207 175.900 0.014 0.000 1.192 43 Y CA 2.527 60.639 58.100 0.021 0.000 1.143 43 Y CB -0.268 38.182 38.460 -0.017 0.000 0.963 43 Y HN 0.246 nan 8.280 nan 0.000 0.505 44 M N -1.235 118.392 119.600 0.045 0.000 2.175 44 M HA -0.160 4.320 4.480 0.000 0.000 0.264 44 M C 2.156 178.410 176.300 -0.077 0.000 1.063 44 M CA 1.273 56.498 55.300 -0.125 0.000 1.119 44 M CB -1.668 30.970 32.600 0.063 0.000 1.377 44 M HN 0.459 nan 8.290 nan 0.000 0.415 45 F N 1.431 121.336 119.950 -0.075 0.000 2.095 45 F HA -0.186 4.341 4.527 0.000 0.000 0.298 45 F C 2.027 177.786 175.800 -0.067 0.000 1.104 45 F CA 1.514 59.486 58.000 -0.046 0.000 1.232 45 F CB -0.496 38.498 39.000 -0.011 0.000 0.987 45 F HN 0.010 nan 8.300 nan 0.000 0.475 46 L N -0.475 120.634 121.223 -0.190 0.000 2.017 46 L HA -0.243 4.097 4.340 0.000 0.000 0.208 46 L C 2.606 179.295 176.870 -0.302 0.000 1.073 46 L CA 1.180 55.853 54.840 -0.277 0.000 0.745 46 L CB -0.877 41.111 42.059 -0.118 0.000 0.894 46 L HN 0.213 nan 8.230 nan 0.000 0.432 47 L N -0.232 120.775 121.223 -0.360 0.000 2.013 47 L HA -0.287 4.053 4.340 0.000 0.000 0.212 47 L C 2.549 179.305 176.870 -0.189 0.000 1.073 47 L CA 1.590 56.226 54.840 -0.340 0.000 0.753 47 L CB -0.437 41.266 42.059 -0.593 0.000 0.890 47 L HN 0.256 nan 8.230 nan 0.000 0.432 48 I N -0.886 119.566 120.570 -0.196 0.000 2.226 48 I HA -0.308 3.862 4.170 0.000 0.000 0.245 48 I C 2.354 178.372 176.117 -0.165 0.000 1.100 48 I CA 1.125 62.340 61.300 -0.141 0.000 1.374 48 I CB -0.164 37.749 38.000 -0.145 0.000 1.057 48 I HN 0.327 nan 8.210 nan 0.000 0.413 49 M N -0.417 118.996 119.600 -0.311 0.000 2.619 49 M HA -0.028 4.452 4.480 0.000 0.000 0.251 49 M C 1.977 178.206 176.300 -0.118 0.000 1.106 49 M CA 1.233 56.375 55.300 -0.262 0.000 1.086 49 M CB -0.418 31.848 32.600 -0.557 0.000 1.465 49 M HN 0.333 nan 8.290 nan 0.000 0.506 50 L N -1.469 119.692 121.223 -0.104 0.000 2.519 50 L HA 0.207 4.547 4.340 0.000 0.000 0.194 50 L C 2.124 178.984 176.870 -0.017 0.000 1.072 50 L CA 0.530 55.333 54.840 -0.061 0.000 0.845 50 L CB -0.564 41.450 42.059 -0.074 0.000 1.138 50 L HN 0.261 nan 8.230 nan 0.000 0.487 51 G N -0.090 108.708 108.800 -0.003 0.000 2.479 51 G HA2 -0.346 3.614 3.960 0.000 0.000 0.220 51 G HA3 -0.346 3.614 3.960 0.000 0.000 0.220 51 G C 1.295 176.253 174.900 0.097 0.000 1.115 51 G CA 0.789 45.912 45.100 0.039 0.000 0.757 51 G HN 0.376 nan 8.290 nan 0.000 0.560 52 F N 2.929 122.846 119.950 -0.055 0.000 2.074 52 F HA 0.105 4.632 4.527 -0.000 0.000 0.290 52 F C 0.046 175.907 175.800 0.102 0.000 1.118 52 F CA 0.494 58.500 58.000 0.009 0.000 1.199 52 F CB -1.076 37.911 39.000 -0.021 0.000 1.012 52 F HN 0.057 nan 8.300 nan 0.000 0.472 53 P HA -0.211 nan 4.420 nan 0.000 0.215 53 P C 2.381 179.587 177.300 -0.156 0.000 1.153 53 P CA 1.892 64.729 63.100 -0.439 0.000 0.853 53 P CB -0.181 31.366 31.700 -0.255 0.000 0.788 54 I N -0.656 119.876 120.570 -0.064 0.000 2.493 54 I HA -0.154 4.016 4.170 0.000 0.000 0.254 54 I C 1.948 178.081 176.117 0.027 0.000 1.160 54 I CA 1.067 62.362 61.300 -0.007 0.000 1.445 54 I CB -0.155 37.848 38.000 0.005 0.000 1.086 54 I HN -0.086 nan 8.210 nan 0.000 0.433 55 N N 0.070 118.799 118.700 0.048 0.000 2.336 55 N HA -0.119 4.621 4.740 0.000 0.000 0.177 55 N C 1.712 177.284 175.510 0.103 0.000 1.018 55 N CA 0.822 53.916 53.050 0.073 0.000 0.878 55 N CB -0.194 38.344 38.487 0.087 0.000 0.997 55 N HN 0.250 nan 8.380 nan 0.000 0.433 56 F N 2.618 122.554 119.950 -0.024 0.000 2.134 56 F HA -0.059 4.468 4.527 0.000 0.000 0.299 56 F C 2.167 177.977 175.800 0.016 0.000 1.097 56 F CA 0.757 58.751 58.000 -0.010 0.000 1.264 56 F CB -0.358 38.545 39.000 -0.162 0.000 1.001 56 F HN -0.068 nan 8.300 nan 0.000 0.479 57 L N -0.000 121.193 121.223 -0.051 0.000 1.970 57 L HA -0.239 4.101 4.340 0.000 0.000 0.212 57 L C 2.189 179.050 176.870 -0.015 0.000 1.071 57 L CA 2.592 57.377 54.840 -0.091 0.000 0.751 57 L CB -1.408 40.624 42.059 -0.044 0.000 0.889 57 L HN 0.197 nan 8.230 nan 0.000 0.432 58 T N 1.031 115.637 114.554 0.087 0.000 2.624 58 T HA -0.277 4.073 4.350 0.000 0.000 0.268 58 T C 1.829 176.604 174.700 0.125 0.000 1.041 58 T CA 2.081 64.313 62.100 0.220 0.000 1.159 58 T CB -0.536 68.400 68.868 0.113 0.000 0.863 58 T HN 0.353 nan 8.240 nan 0.000 0.434 59 L N 0.185 121.401 121.223 -0.012 0.000 1.971 59 L HA -0.137 4.203 4.340 0.000 0.000 0.215 59 L C 2.190 178.994 176.870 -0.110 0.000 1.072 59 L CA 1.933 56.730 54.840 -0.072 0.000 0.758 59 L CB -1.098 40.880 42.059 -0.134 0.000 0.889 59 L HN 0.282 nan 8.230 nan 0.000 0.433 60 Y N -0.481 119.568 120.300 -0.418 0.000 2.193 60 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 60 Y C 2.326 178.100 175.900 -0.210 0.000 1.166 60 Y CA 2.028 59.897 58.100 -0.384 0.000 1.181 60 Y CB -0.530 37.588 38.460 -0.571 0.000 0.976 60 Y HN 0.104 nan 8.280 nan 0.000 0.520 61 V N -1.019 118.951 119.914 0.094 0.000 2.323 61 V HA -0.287 3.833 4.120 0.000 0.000 0.244 61 V C 2.267 178.315 176.094 -0.075 0.000 1.041 61 V CA 2.325 64.576 62.300 -0.083 0.000 1.025 61 V CB -1.024 30.637 31.823 -0.271 0.000 0.656 61 V HN 0.415 nan 8.190 nan 0.000 0.451 62 T N 0.103 114.701 114.554 0.073 0.000 2.652 62 T HA -0.192 4.158 4.350 0.000 0.000 0.267 62 T C 1.960 176.660 174.700 0.000 0.000 1.039 62 T CA 1.815 63.963 62.100 0.080 0.000 1.153 62 T CB -0.297 68.619 68.868 0.081 0.000 0.863 62 T HN 0.244 nan 8.240 nan 0.000 0.428 63 V N 1.695 121.576 119.914 -0.055 0.000 2.233 63 V HA -0.266 3.854 4.120 0.000 0.000 0.247 63 V C 2.690 178.743 176.094 -0.068 0.000 1.050 63 V CA 2.270 64.514 62.300 -0.092 0.000 1.010 63 V CB -0.777 30.943 31.823 -0.173 0.000 0.637 63 V HN 0.548 nan 8.190 nan 0.000 0.444 64 Q N -0.405 119.347 119.800 -0.079 0.000 2.135 64 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 64 Q C 0.810 176.927 176.000 0.195 0.000 0.981 64 Q CA 1.429 57.251 55.803 0.031 0.000 0.856 64 Q CB -0.098 28.706 28.738 0.111 0.000 0.902 64 Q HN 0.743 nan 8.270 nan 0.000 0.425 65 H N 0.643 119.689 119.070 -0.041 0.000 2.640 65 H HA 0.095 4.651 4.556 0.000 0.000 0.297 65 H C 0.435 175.746 175.328 -0.028 0.000 1.073 65 H CA -0.479 55.548 56.048 -0.034 0.000 1.305 65 H CB 1.381 31.117 29.762 -0.042 0.000 1.404 65 H HN 0.170 nan 8.280 nan 0.000 0.459 66 K N 3.873 124.297 120.400 0.040 0.000 2.097 66 K HA -0.168 4.152 4.320 0.000 0.000 0.206 66 K C 1.910 178.527 176.600 0.028 0.000 1.049 66 K CA 1.520 57.819 56.287 0.019 0.000 0.933 66 K CB 0.171 32.668 32.500 -0.005 0.000 0.717 66 K HN 0.557 nan 8.250 nan 0.000 0.442 67 K N 0.526 120.945 120.400 0.032 0.000 2.365 67 K HA -0.059 4.261 4.320 0.000 0.000 0.199 67 K C 0.548 177.179 176.600 0.053 0.000 1.045 67 K CA 0.599 56.908 56.287 0.037 0.000 0.962 67 K CB -0.143 32.375 32.500 0.030 0.000 0.759 67 K HN 0.082 nan 8.250 nan 0.000 0.469 68 L N 2.895 124.160 121.223 0.070 0.000 2.400 68 L HA 0.123 4.463 4.340 0.000 0.000 0.262 68 L C 0.232 177.097 176.870 -0.010 0.000 1.309 68 L CA -0.133 54.751 54.840 0.074 0.000 1.186 68 L CB -0.089 42.043 42.059 0.122 0.000 1.375 68 L HN 0.231 nan 8.230 nan 0.000 0.433 69 R N 0.093 120.591 120.500 -0.003 0.000 2.559 69 R HA 0.128 4.468 4.340 0.000 0.000 0.448 69 R C 0.449 176.814 176.300 0.110 0.000 0.953 69 R CA -0.072 55.992 56.100 -0.060 0.000 1.086 69 R CB 0.506 30.824 30.300 0.031 0.000 1.491 69 R HN 0.472 nan 8.270 nan 0.000 0.597 70 T N -2.357 112.257 114.554 0.100 0.000 2.770 70 T HA 0.299 4.649 4.350 0.000 0.000 0.281 70 T C -1.663 173.168 174.700 0.219 0.000 0.981 70 T CA -1.268 60.916 62.100 0.140 0.000 0.955 70 T CB 1.643 70.553 68.868 0.071 0.000 1.060 70 T HN -0.217 nan 8.240 nan 0.000 0.531 71 P HA -0.032 nan 4.420 nan 0.000 0.215 71 P C 1.781 179.119 177.300 0.063 0.000 1.157 71 P CA 0.388 63.527 63.100 0.065 0.000 0.868 71 P CB -0.105 31.392 31.700 -0.337 0.000 0.788 72 L N -0.070 121.141 121.223 -0.019 0.000 1.989 72 L HA -0.196 4.144 4.340 0.000 0.000 0.211 72 L C 1.842 178.676 176.870 -0.060 0.000 1.071 72 L CA 2.021 56.825 54.840 -0.059 0.000 0.749 72 L CB -1.457 40.568 42.059 -0.055 0.000 0.890 72 L HN -0.118 nan 8.230 nan 0.000 0.431 73 N N -1.131 117.574 118.700 0.009 0.000 2.091 73 N HA -0.278 4.462 4.740 0.000 0.000 0.193 73 N C 1.846 177.308 175.510 -0.081 0.000 1.021 73 N CA 1.964 55.011 53.050 -0.004 0.000 0.862 73 N CB -0.675 37.813 38.487 0.001 0.000 1.018 73 N HN 0.443 nan 8.380 nan 0.000 0.429 74 Y N 1.186 121.500 120.300 0.024 0.000 2.145 74 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 74 Y C 2.378 178.295 175.900 0.028 0.000 1.145 74 Y CA 0.787 58.916 58.100 0.048 0.000 1.148 74 Y CB -0.273 38.238 38.460 0.084 0.000 0.981 74 Y HN 0.003 nan 8.280 nan 0.000 0.507 75 I N -0.665 119.989 120.570 0.141 0.000 2.113 75 I HA -0.282 3.888 4.170 0.000 0.000 0.238 75 I C 2.055 178.144 176.117 -0.047 0.000 1.070 75 I CA 1.498 62.833 61.300 0.058 0.000 1.332 75 I CB -1.303 36.698 38.000 0.002 0.000 1.044 75 I HN 0.211 nan 8.210 nan 0.000 0.402 76 L N 0.012 121.111 121.223 -0.208 0.000 2.450 76 L HA -0.159 4.181 4.340 0.000 0.000 0.224 76 L C 2.218 178.987 176.870 -0.169 0.000 1.149 76 L CA 0.871 55.513 54.840 -0.331 0.000 0.816 76 L CB -0.813 40.736 42.059 -0.850 0.000 0.932 76 L HN 0.219 nan 8.230 nan 0.000 0.449 77 L N -0.935 120.249 121.223 -0.065 0.000 2.179 77 L HA -0.058 4.282 4.340 0.000 0.000 0.208 77 L C 2.174 179.086 176.870 0.071 0.000 1.096 77 L CA 1.261 56.103 54.840 0.003 0.000 0.779 77 L CB -0.615 41.448 42.059 0.008 0.000 0.922 77 L HN 0.227 nan 8.230 nan 0.000 0.443 78 N N -0.244 118.524 118.700 0.114 0.000 2.013 78 N HA -0.216 4.524 4.740 0.000 0.000 0.195 78 N C 1.735 177.328 175.510 0.138 0.000 1.051 78 N CA 2.105 55.282 53.050 0.211 0.000 0.851 78 N CB -0.415 38.205 38.487 0.221 0.000 1.044 78 N HN 0.230 nan 8.380 nan 0.000 0.422 79 L N 0.989 122.228 121.223 0.026 0.000 1.997 79 L HA -0.162 4.178 4.340 0.000 0.000 0.216 79 L C 2.390 179.254 176.870 -0.010 0.000 1.074 79 L CA 2.136 56.955 54.840 -0.034 0.000 0.763 79 L CB -1.476 40.516 42.059 -0.112 0.000 0.890 79 L HN 0.276 nan 8.230 nan 0.000 0.434 80 A N -1.270 121.544 122.820 -0.011 0.000 2.032 80 A HA -0.171 4.149 4.320 0.000 0.000 0.221 80 A C 2.320 179.941 177.584 0.061 0.000 1.165 80 A CA 2.105 54.151 52.037 0.015 0.000 0.645 80 A CB -0.821 18.187 19.000 0.013 0.000 0.807 80 A HN 0.289 nan 8.150 nan 0.000 0.453 81 V N -0.990 118.989 119.914 0.108 0.000 2.599 81 V HA -0.041 4.079 4.120 0.000 0.000 0.245 81 V C 2.913 179.142 176.094 0.225 0.000 1.046 81 V CA 1.370 63.762 62.300 0.153 0.000 1.065 81 V CB -0.955 31.029 31.823 0.268 0.000 0.703 81 V HN 0.574 nan 8.190 nan 0.000 0.464 82 A N 0.195 123.150 122.820 0.226 0.000 1.930 82 A HA -0.218 4.102 4.320 0.000 0.000 0.217 82 A C 1.938 179.578 177.584 0.094 0.000 1.175 82 A CA 1.935 54.074 52.037 0.171 0.000 0.627 82 A CB -0.529 18.419 19.000 -0.087 0.000 0.815 82 A HN 0.508 nan 8.150 nan 0.000 0.443 83 D N 0.091 120.501 120.400 0.016 0.000 2.144 83 D HA -0.092 4.548 4.640 0.000 0.000 0.200 83 D C 1.873 178.140 176.300 -0.055 0.000 0.978 83 D CA 0.869 54.840 54.000 -0.049 0.000 0.833 83 D CB -0.333 40.442 40.800 -0.042 0.000 0.961 83 D HN 0.441 nan 8.370 nan 0.000 0.470 84 L N -0.374 120.853 121.223 0.007 0.000 2.131 84 L HA -0.139 4.201 4.340 0.000 0.000 0.210 84 L C 2.188 179.029 176.870 -0.048 0.000 1.092 84 L CA 0.558 55.423 54.840 0.042 0.000 0.759 84 L CB -0.211 41.895 42.059 0.079 0.000 0.903 84 L HN -0.048 nan 8.230 nan 0.000 0.435 85 F N -0.331 119.616 119.950 -0.004 0.000 2.163 85 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 85 F C 2.517 178.067 175.800 -0.416 0.000 1.094 85 F CA 1.198 59.104 58.000 -0.157 0.000 1.290 85 F CB -0.493 38.526 39.000 0.032 0.000 1.017 85 F HN -0.039 nan 8.300 nan 0.000 0.483 86 M N -0.745 118.747 119.600 -0.180 0.000 2.080 86 M HA -0.233 4.247 4.480 0.000 0.000 0.260 86 M C 2.147 177.884 176.300 -0.938 0.000 1.068 86 M CA 1.520 56.495 55.300 -0.542 0.000 1.109 86 M CB -0.815 31.388 32.600 -0.663 0.000 1.342 86 M HN -0.024 nan 8.290 nan 0.000 0.405 87 V N -0.251 119.201 119.914 -0.769 0.000 2.237 87 V HA -0.248 3.872 4.120 0.000 0.000 0.245 87 V C 2.043 177.813 176.094 -0.540 0.000 1.046 87 V CA 2.007 63.925 62.300 -0.637 0.000 1.007 87 V CB -0.723 30.789 31.823 -0.517 0.000 0.638 87 V HN 0.271 nan 8.190 nan 0.000 0.445 88 F N 0.945 120.756 119.950 -0.231 0.000 2.335 88 F HA 0.182 4.709 4.527 0.000 0.000 0.296 88 F C 2.295 177.938 175.800 -0.263 0.000 1.091 88 F CA 1.001 58.877 58.000 -0.205 0.000 1.399 88 F CB -1.126 37.743 39.000 -0.218 0.000 1.067 88 F HN 0.161 nan 8.300 nan 0.000 0.520 89 G N -0.501 108.067 108.800 -0.386 0.000 2.404 89 G HA2 0.007 3.967 3.960 0.000 0.000 0.214 89 G HA3 0.007 3.967 3.960 0.000 0.000 0.214 89 G C 1.910 176.683 174.900 -0.211 0.000 1.189 89 G CA 0.915 45.439 45.100 -0.959 0.000 0.789 89 G HN 0.477 nan 8.290 nan 0.000 0.533 90 G N -0.623 108.114 108.800 -0.105 0.000 2.798 90 G HA2 0.182 4.142 3.960 0.000 0.000 0.200 90 G HA3 0.182 4.142 3.960 0.000 0.000 0.200 90 G C 1.467 176.530 174.900 0.272 0.000 1.092 90 G CA 0.125 45.342 45.100 0.195 0.000 0.800 90 G HN 0.161 nan 8.290 nan 0.000 0.566 91 F N 3.187 123.139 119.950 0.002 0.000 2.161 91 F HA -0.128 4.399 4.527 0.000 0.000 0.300 91 F C 3.144 178.964 175.800 0.035 0.000 1.089 91 F CA 1.448 59.440 58.000 -0.013 0.000 1.282 91 F CB -1.350 37.589 39.000 -0.102 0.000 1.010 91 F HN 0.246 nan 8.300 nan 0.000 0.485 92 T N -3.768 110.914 114.554 0.213 0.000 2.720 92 T HA -0.219 4.131 4.350 0.000 0.000 0.268 92 T C 2.019 176.875 174.700 0.259 0.000 1.037 92 T CA 2.019 64.230 62.100 0.185 0.000 1.144 92 T CB -1.088 67.857 68.868 0.127 0.000 0.864 92 T HN 0.197 nan 8.240 nan 0.000 0.444 93 T N 1.343 116.069 114.554 0.288 0.000 2.942 93 T HA -0.042 4.308 4.350 0.000 0.000 0.265 93 T C 2.252 177.148 174.700 0.326 0.000 1.062 93 T CA 1.711 64.040 62.100 0.381 0.000 1.139 93 T CB -0.813 68.316 68.868 0.435 0.000 0.883 93 T HN 0.737 nan 8.240 nan 0.000 0.468 94 T N 1.072 115.794 114.554 0.280 0.000 2.915 94 T HA -0.063 4.287 4.350 0.000 0.000 0.269 94 T C 1.928 176.743 174.700 0.193 0.000 1.071 94 T CA 1.102 63.325 62.100 0.205 0.000 1.132 94 T CB -0.344 68.627 68.868 0.172 0.000 0.878 94 T HN 0.231 nan 8.240 nan 0.000 0.479 95 L N -0.198 121.151 121.223 0.209 0.000 2.023 95 L HA 0.141 4.481 4.340 0.000 0.000 0.205 95 L C 2.206 179.157 176.870 0.136 0.000 1.073 95 L CA 1.811 56.755 54.840 0.175 0.000 0.745 95 L CB -1.244 40.932 42.059 0.195 0.000 0.900 95 L HN 0.377 nan 8.230 nan 0.000 0.435 96 Y N 0.309 120.654 120.300 0.075 0.000 2.128 96 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 96 Y C 2.459 178.332 175.900 -0.045 0.000 1.154 96 Y CA 2.504 60.634 58.100 0.049 0.000 1.149 96 Y CB -0.711 37.878 38.460 0.216 0.000 0.976 96 Y HN 0.238 nan 8.280 nan 0.000 0.505 97 T N -0.595 113.970 114.554 0.017 0.000 2.684 97 T HA -0.195 4.155 4.350 0.000 0.000 0.267 97 T C 2.049 176.605 174.700 -0.242 0.000 1.036 97 T CA 1.843 63.776 62.100 -0.279 0.000 1.148 97 T CB -0.451 68.055 68.868 -0.603 0.000 0.863 97 T HN 0.357 nan 8.240 nan 0.000 0.436 98 S N 1.295 116.940 115.700 -0.092 0.000 2.383 98 S HA 0.070 4.540 4.470 0.000 0.000 0.227 98 S C 2.025 176.584 174.600 -0.068 0.000 1.026 98 S CA 0.687 58.894 58.200 0.011 0.000 0.981 98 S CB -0.416 62.823 63.200 0.066 0.000 0.818 98 S HN 0.334 nan 8.310 nan 0.000 0.472 99 L N 0.693 121.778 121.223 -0.229 0.000 2.083 99 L HA -0.121 4.219 4.340 0.000 0.000 0.209 99 L C 2.309 178.895 176.870 -0.474 0.000 1.083 99 L CA 1.126 55.743 54.840 -0.372 0.000 0.752 99 L CB -0.468 41.258 42.059 -0.556 0.000 0.899 99 L HN 0.391 nan 8.230 nan 0.000 0.433 100 H N -1.048 117.814 119.070 -0.346 0.000 2.562 100 H HA 0.148 4.704 4.556 0.000 0.000 0.267 100 H C 1.838 176.956 175.328 -0.351 0.000 0.959 100 H CA 0.938 56.766 56.048 -0.368 0.000 1.204 100 H CB 0.672 30.050 29.762 -0.641 0.000 1.430 100 H HN 0.417 nan 8.280 nan 0.000 0.545 101 G N 0.359 108.945 108.800 -0.357 0.000 2.217 101 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 101 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 101 G C -0.009 174.662 174.900 -0.383 0.000 0.990 101 G CA 0.579 45.194 45.100 -0.807 0.000 0.627 101 G HN 0.579 nan 8.290 nan 0.000 0.522 102 Y N -2.814 117.263 120.300 -0.372 0.000 2.788 102 Y HA 0.721 5.271 4.550 0.000 0.000 0.335 102 Y C -0.934 174.852 175.900 -0.189 0.000 1.287 102 Y CA -3.201 54.751 58.100 -0.248 0.000 1.068 102 Y CB 0.238 38.561 38.460 -0.229 0.000 1.340 102 Y HN 0.033 nan 8.280 nan 0.000 0.449 103 F N 2.693 122.618 119.950 -0.041 0.000 2.567 103 F HA 0.290 4.817 4.527 0.000 0.000 0.352 103 F C 1.581 177.301 175.800 -0.134 0.000 1.229 103 F CA -0.070 57.930 58.000 0.000 0.000 1.228 103 F CB 0.812 40.019 39.000 0.346 0.000 1.568 103 F HN 0.621 nan 8.300 nan 0.000 0.634 104 V N 0.155 119.687 119.914 -0.637 0.000 2.469 104 V HA -0.270 3.850 4.120 0.000 0.000 0.251 104 V C 1.514 177.554 176.094 -0.091 0.000 1.064 104 V CA 1.737 63.722 62.300 -0.525 0.000 1.066 104 V CB -0.889 30.454 31.823 -0.801 0.000 0.667 104 V HN 0.428 nan 8.190 nan 0.000 0.461 105 F N 2.519 122.599 119.950 0.218 0.000 2.695 105 F HA 0.632 5.159 4.527 0.000 0.000 0.301 105 F C 1.857 177.775 175.800 0.196 0.000 1.182 105 F CA -0.295 57.817 58.000 0.187 0.000 1.412 105 F CB -1.097 38.003 39.000 0.168 0.000 1.056 105 F HN 0.482 nan 8.300 nan 0.000 0.522 106 G N 2.218 111.263 108.800 0.409 0.000 2.574 106 G HA2 -0.310 3.650 3.960 0.000 0.000 0.295 106 G HA3 -0.310 3.650 3.960 0.000 0.000 0.295 106 G C -1.158 173.678 174.900 -0.108 0.000 1.300 106 G CA 0.053 45.269 45.100 0.194 0.000 0.944 106 G HN 0.228 nan 8.290 nan 0.000 0.551 107 P HA -0.060 nan 4.420 nan 0.000 0.222 107 P C 1.704 178.916 177.300 -0.147 0.000 1.147 107 P CA 2.186 64.966 63.100 -0.533 0.000 0.790 107 P CB -0.224 31.118 31.700 -0.596 0.000 0.780 108 T N 0.026 114.548 114.554 -0.053 0.000 2.674 108 T HA -0.073 4.277 4.350 0.000 0.000 0.265 108 T C 2.135 176.883 174.700 0.080 0.000 1.039 108 T CA 2.006 64.110 62.100 0.005 0.000 1.150 108 T CB -1.118 67.758 68.868 0.014 0.000 0.864 108 T HN 0.185 nan 8.240 nan 0.000 0.427 109 G N -0.168 108.769 108.800 0.228 0.000 2.422 109 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 109 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 109 G C 1.988 177.070 174.900 0.305 0.000 1.146 109 G CA 1.047 46.400 45.100 0.423 0.000 0.769 109 G HN 0.583 nan 8.290 nan 0.000 0.547 110 c N 0.690 119.263 118.600 -0.044 0.000 2.446 110 c HA -0.019 4.551 4.570 0.000 0.000 0.277 110 c C 2.758 176.796 174.090 -0.086 0.000 1.275 110 c CA 1.240 57.360 56.329 -0.349 0.000 1.727 110 c CB -1.040 41.339 42.510 -0.218 0.000 2.010 110 c HN 0.428 nan 8.230 nan 0.000 0.486 111 N N 0.702 119.392 118.700 -0.016 0.000 2.188 111 N HA -0.029 4.711 4.740 0.000 0.000 0.184 111 N C 1.760 177.214 175.510 -0.094 0.000 1.018 111 N CA 1.161 54.198 53.050 -0.023 0.000 0.858 111 N CB -0.506 38.001 38.487 0.034 0.000 0.989 111 N HN 0.531 nan 8.380 nan 0.000 0.426 112 L N 1.238 122.483 121.223 0.036 0.000 1.976 112 L HA -0.138 4.202 4.340 0.000 0.000 0.209 112 L C 2.561 179.570 176.870 0.232 0.000 1.071 112 L CA 1.241 56.178 54.840 0.163 0.000 0.746 112 L CB -0.432 41.773 42.059 0.243 0.000 0.890 112 L HN 0.129 nan 8.230 nan 0.000 0.432 113 E N 0.372 120.716 120.200 0.240 0.000 2.049 113 E HA -0.220 4.130 4.350 0.000 0.000 0.198 113 E C 1.984 178.625 176.600 0.068 0.000 1.007 113 E CA 1.792 58.347 56.400 0.258 0.000 0.809 113 E CB -0.281 29.678 29.700 0.432 0.000 0.749 113 E HN 0.494 nan 8.360 nan 0.000 0.450 114 G N 0.103 108.801 108.800 -0.170 0.000 2.404 114 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 114 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 114 G C 1.576 176.005 174.900 -0.784 0.000 1.174 114 G CA 0.624 45.410 45.100 -0.525 0.000 0.780 114 G HN 0.345 nan 8.290 nan 0.000 0.537 115 F N 1.140 120.464 119.950 -1.044 0.000 2.026 115 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 115 F C 2.323 177.917 175.800 -0.344 0.000 1.133 115 F CA 1.562 59.174 58.000 -0.647 0.000 1.188 115 F CB -0.439 38.221 39.000 -0.567 0.000 0.968 115 F HN 0.103 nan 8.300 nan 0.000 0.476 116 F N 0.699 120.574 119.950 -0.125 0.000 2.202 116 F HA -0.110 4.417 4.527 -0.000 0.000 0.301 116 F C 2.555 178.210 175.800 -0.242 0.000 1.082 116 F CA 1.135 59.017 58.000 -0.195 0.000 1.313 116 F CB -1.507 37.498 39.000 0.009 0.000 1.024 116 F HN 0.118 nan 8.300 nan 0.000 0.495 117 A N -0.729 122.092 122.820 0.002 0.000 1.968 117 A HA -0.110 4.210 4.320 0.000 0.000 0.217 117 A C 2.202 179.771 177.584 -0.024 0.000 1.169 117 A CA 2.016 54.071 52.037 0.030 0.000 0.638 117 A CB -1.065 17.983 19.000 0.080 0.000 0.812 117 A HN 0.355 nan 8.150 nan 0.000 0.446 118 T N -0.071 114.391 114.554 -0.152 0.000 2.852 118 T HA 0.028 4.378 4.350 0.000 0.000 0.256 118 T C 1.882 176.393 174.700 -0.315 0.000 1.038 118 T CA 0.851 62.834 62.100 -0.196 0.000 1.141 118 T CB -0.395 68.414 68.868 -0.099 0.000 0.869 118 T HN 0.304 nan 8.240 nan 0.000 0.439 119 L N 1.025 121.955 121.223 -0.488 0.000 1.978 119 L HA -0.182 4.158 4.340 0.000 0.000 0.218 119 L C 2.744 179.394 176.870 -0.367 0.000 1.075 119 L CA 2.162 56.680 54.840 -0.536 0.000 0.767 119 L CB -1.128 40.504 42.059 -0.712 0.000 0.890 119 L HN 0.432 nan 8.230 nan 0.000 0.434 120 G N -1.114 107.543 108.800 -0.239 0.000 2.514 120 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 120 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 120 G C 1.449 176.274 174.900 -0.126 0.000 1.198 120 G CA 0.815 45.824 45.100 -0.152 0.000 0.780 120 G HN 0.572 nan 8.290 nan 0.000 0.565 121 G N 0.296 109.026 108.800 -0.116 0.000 2.469 121 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 121 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 121 G C 1.718 176.416 174.900 -0.337 0.000 1.150 121 G CA 1.333 46.242 45.100 -0.318 0.000 0.763 121 G HN 0.393 nan 8.290 nan 0.000 0.561 122 E N 0.303 120.318 120.200 -0.309 0.000 2.072 122 E HA 0.014 4.364 4.350 0.000 0.000 0.190 122 E C 2.674 179.206 176.600 -0.114 0.000 0.982 122 E CA 0.217 56.488 56.400 -0.214 0.000 0.803 122 E CB -0.265 29.334 29.700 -0.168 0.000 0.755 122 E HN 0.498 nan 8.360 nan 0.000 0.453 123 I N 1.121 121.574 120.570 -0.195 0.000 2.248 123 I HA -0.298 3.872 4.170 0.000 0.000 0.248 123 I C 2.295 178.336 176.117 -0.127 0.000 1.107 123 I CA 1.226 62.389 61.300 -0.228 0.000 1.373 123 I CB -0.246 37.470 38.000 -0.473 0.000 1.055 123 I HN 0.005 nan 8.210 nan 0.000 0.418 124 A N 0.080 122.840 122.820 -0.100 0.000 2.014 124 A HA -0.130 4.190 4.320 0.000 0.000 0.218 124 A C 2.152 179.645 177.584 -0.151 0.000 1.163 124 A CA 0.977 52.995 52.037 -0.033 0.000 0.652 124 A CB -0.401 18.677 19.000 0.130 0.000 0.808 124 A HN 0.391 nan 8.150 nan 0.000 0.449 125 L N -1.883 119.169 121.223 -0.284 0.000 2.095 125 L HA 0.079 4.419 4.340 0.000 0.000 0.204 125 L C 2.026 178.549 176.870 -0.577 0.000 1.080 125 L CA 1.563 55.982 54.840 -0.701 0.000 0.759 125 L CB -0.684 40.953 42.059 -0.703 0.000 0.914 125 L HN 0.544 nan 8.230 nan 0.000 0.439 126 W N -0.352 120.811 121.300 -0.229 0.000 2.381 126 W HA -0.083 4.577 4.660 0.000 0.000 0.301 126 W C 2.606 179.088 176.519 -0.061 0.000 1.205 126 W CA 1.185 58.436 57.345 -0.157 0.000 1.285 126 W CB -0.543 28.736 29.460 -0.302 0.000 1.133 126 W HN 0.020 nan 8.180 nan 0.000 0.521 127 S N 0.719 116.477 115.700 0.097 0.000 2.500 127 S HA -0.110 4.360 4.470 0.000 0.000 0.239 127 S C 1.649 176.260 174.600 0.019 0.000 0.989 127 S CA 0.806 59.057 58.200 0.085 0.000 0.951 127 S CB -0.368 62.848 63.200 0.026 0.000 0.759 127 S HN 0.220 nan 8.310 nan 0.000 0.523 128 L N 0.333 121.506 121.223 -0.084 0.000 2.341 128 L HA 0.036 4.376 4.340 0.000 0.000 0.214 128 L C 1.992 178.816 176.870 -0.077 0.000 1.115 128 L CA 0.368 55.125 54.840 -0.140 0.000 0.820 128 L CB -0.213 41.653 42.059 -0.322 0.000 0.944 128 L HN 0.207 nan 8.230 nan 0.000 0.452 129 V N -1.316 118.597 119.914 -0.002 0.000 2.302 129 V HA -0.179 3.941 4.120 0.000 0.000 0.243 129 V C 2.391 178.589 176.094 0.174 0.000 1.036 129 V CA 1.158 63.516 62.300 0.097 0.000 1.020 129 V CB -0.272 31.697 31.823 0.242 0.000 0.657 129 V HN 0.113 nan 8.190 nan 0.000 0.453 130 V N 0.007 120.083 119.914 0.269 0.000 2.277 130 V HA -0.318 3.803 4.120 0.000 0.000 0.253 130 V C 2.456 178.641 176.094 0.153 0.000 1.067 130 V CA 2.167 64.630 62.300 0.271 0.000 1.047 130 V CB -0.678 31.339 31.823 0.323 0.000 0.649 130 V HN 0.389 nan 8.190 nan 0.000 0.447 131 L N -0.063 121.205 121.223 0.075 0.000 2.093 131 L HA -0.041 4.299 4.340 0.000 0.000 0.208 131 L C 2.567 179.453 176.870 0.027 0.000 1.085 131 L CA 2.109 56.949 54.840 0.001 0.000 0.755 131 L CB -1.265 40.778 42.059 -0.027 0.000 0.904 131 L HN 0.286 nan 8.230 nan 0.000 0.435 132 A N -0.208 122.642 122.820 0.051 0.000 1.883 132 A HA -0.207 4.113 4.320 0.000 0.000 0.217 132 A C 2.175 179.844 177.584 0.142 0.000 1.186 132 A CA 1.803 53.886 52.037 0.076 0.000 0.624 132 A CB -0.640 18.393 19.000 0.054 0.000 0.822 132 A HN 0.281 nan 8.150 nan 0.000 0.444 133 I N -0.082 120.589 120.570 0.168 0.000 2.076 133 I HA -0.222 3.948 4.170 0.000 0.000 0.237 133 I C 2.530 178.822 176.117 0.292 0.000 1.059 133 I CA 1.790 63.241 61.300 0.252 0.000 1.317 133 I CB -1.629 36.539 38.000 0.281 0.000 1.037 133 I HN 0.487 nan 8.210 nan 0.000 0.398 134 E N 1.054 121.367 120.200 0.189 0.000 2.147 134 E HA -0.295 4.055 4.350 0.000 0.000 0.199 134 E C 2.318 178.913 176.600 -0.009 0.000 1.005 134 E CA 1.682 58.045 56.400 -0.062 0.000 0.810 134 E CB -0.052 29.255 29.700 -0.655 0.000 0.736 134 E HN 0.223 nan 8.360 nan 0.000 0.460 135 R N -0.659 119.863 120.500 0.037 0.000 2.092 135 R HA -0.151 4.189 4.340 0.000 0.000 0.231 135 R C 2.270 178.641 176.300 0.119 0.000 1.119 135 R CA 1.451 57.582 56.100 0.052 0.000 0.970 135 R CB -0.751 29.589 30.300 0.067 0.000 0.864 135 R HN 0.279 nan 8.270 nan 0.000 0.440 136 Y N -0.291 120.045 120.300 0.061 0.000 2.200 136 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 136 Y C 1.766 177.722 175.900 0.094 0.000 1.137 136 Y CA 1.467 59.615 58.100 0.080 0.000 1.163 136 Y CB -0.184 38.348 38.460 0.119 0.000 0.988 136 Y HN -0.146 nan 8.280 nan 0.000 0.518 137 V N 0.202 120.229 119.914 0.188 0.000 2.867 137 V HA -0.244 3.876 4.120 0.000 0.000 0.260 137 V C 2.098 178.202 176.094 0.016 0.000 1.099 137 V CA 1.704 64.084 62.300 0.134 0.000 1.122 137 V CB -0.855 31.167 31.823 0.333 0.000 0.708 137 V HN 0.555 nan 8.190 nan 0.000 0.490 138 V N -4.574 115.332 119.914 -0.014 0.000 3.621 138 V HA 0.247 4.367 4.120 0.000 0.000 0.263 138 V C 1.682 177.738 176.094 -0.065 0.000 1.272 138 V CA 0.696 62.970 62.300 -0.043 0.000 1.080 138 V CB 0.645 32.440 31.823 -0.047 0.000 0.816 138 V HN 0.203 nan 8.190 nan 0.000 0.451 139 V N -0.864 118.999 119.914 -0.085 0.000 3.085 139 V HA 0.110 4.230 4.120 0.000 0.000 0.245 139 V C 1.913 177.922 176.094 -0.141 0.000 1.114 139 V CA 1.583 63.828 62.300 -0.090 0.000 1.108 139 V CB 0.565 32.356 31.823 -0.054 0.000 0.798 139 V HN 0.619 nan 8.190 nan 0.000 0.471 140 C N 0.032 119.169 119.300 -0.271 0.000 3.000 140 C HA 0.267 4.727 4.460 0.000 0.000 0.286 140 C C 1.287 176.088 174.990 -0.314 0.000 1.343 140 C CA -1.068 57.747 59.018 -0.337 0.000 1.742 140 C CB -1.301 26.077 27.740 -0.603 0.000 2.200 140 C HN 0.550 nan 8.230 nan 0.000 0.621 141 K N 2.083 122.354 120.400 -0.215 0.000 4.792 141 K HA -0.214 4.106 4.320 0.000 0.000 0.263 141 K C -1.936 174.627 176.600 -0.063 0.000 0.667 141 K CA 0.178 56.405 56.287 -0.100 0.000 0.650 141 K CB 0.132 32.604 32.500 -0.046 0.000 2.199 141 K HN 0.321 nan 8.250 nan 0.000 0.371 142 P HA -0.052 nan 4.420 nan 0.000 0.247 142 P C -0.384 176.948 177.300 0.053 0.000 1.225 142 P CA 0.601 63.707 63.100 0.009 0.000 0.768 142 P CB 0.242 31.982 31.700 0.067 0.000 1.020 143 M N -1.948 117.700 119.600 0.081 0.000 2.679 143 M HA 0.283 4.763 4.480 0.000 0.000 0.287 143 M C 1.480 177.829 176.300 0.081 0.000 1.202 143 M CA 0.009 55.377 55.300 0.113 0.000 0.911 143 M CB 0.751 33.508 32.600 0.262 0.000 1.556 143 M HN -0.409 nan 8.290 nan 0.000 0.511 144 S N 0.258 116.010 115.700 0.086 0.000 2.655 144 S HA 0.156 4.626 4.470 0.000 0.000 0.231 144 S C 0.617 175.257 174.600 0.066 0.000 1.044 144 S CA 0.372 58.608 58.200 0.060 0.000 0.910 144 S CB 0.143 63.370 63.200 0.046 0.000 0.833 144 S HN 0.785 nan 8.310 nan 0.000 0.581 145 N N 0.533 119.288 118.700 0.093 0.000 2.536 145 N HA 0.156 4.896 4.740 0.000 0.000 0.286 145 N C -0.978 174.612 175.510 0.133 0.000 1.577 145 N CA -0.409 52.690 53.050 0.082 0.000 0.883 145 N CB -0.437 38.085 38.487 0.059 0.000 1.390 145 N HN 0.263 nan 8.380 nan 0.000 0.491 146 F N 2.083 122.028 119.950 -0.007 0.000 2.411 146 F HA 0.486 5.013 4.527 -0.000 0.000 0.355 146 F C 0.217 175.994 175.800 -0.038 0.000 1.117 146 F CA -1.111 56.876 58.000 -0.021 0.000 1.139 146 F CB 0.942 39.928 39.000 -0.022 0.000 1.120 146 F HN 0.016 nan 8.300 nan 0.000 0.493 147 R N 6.330 126.477 120.500 -0.589 0.000 2.338 147 R HA 0.268 4.608 4.340 0.000 0.000 0.317 147 R C -1.307 174.413 176.300 -0.966 0.000 0.968 147 R CA -0.804 54.943 56.100 -0.588 0.000 0.849 147 R CB 0.719 30.882 30.300 -0.229 0.000 1.128 147 R HN 0.672 nan 8.270 nan 0.000 0.448 148 F N 4.749 124.122 119.950 -0.961 0.000 2.651 148 F HA 0.273 4.800 4.527 0.000 0.000 0.347 148 F C 0.508 176.060 175.800 -0.413 0.000 1.284 148 F CA -0.215 57.267 58.000 -0.863 0.000 1.175 148 F CB -0.143 38.588 39.000 -0.449 0.000 1.542 148 F HN 0.640 nan 8.300 nan 0.000 0.661 149 G N 3.291 112.031 108.800 -0.100 0.000 2.588 149 G HA2 0.065 4.025 3.960 0.000 0.000 0.278 149 G HA3 0.065 4.025 3.960 0.000 0.000 0.278 149 G C 0.771 175.820 174.900 0.248 0.000 1.307 149 G CA -0.383 44.806 45.100 0.149 0.000 1.016 149 G HN 0.591 nan 8.290 nan 0.000 0.503 150 E N 0.366 120.661 120.200 0.159 0.000 2.130 150 E HA -0.223 4.127 4.350 0.000 0.000 0.196 150 E C 2.379 178.922 176.600 -0.094 0.000 0.998 150 E CA 1.425 57.828 56.400 0.006 0.000 0.806 150 E CB -0.058 29.714 29.700 0.120 0.000 0.738 150 E HN 0.622 nan 8.360 nan 0.000 0.459 151 N N 0.920 119.633 118.700 0.022 0.000 2.149 151 N HA -0.227 4.513 4.740 0.000 0.000 0.188 151 N C 1.400 176.842 175.510 -0.114 0.000 1.019 151 N CA 1.614 54.631 53.050 -0.055 0.000 0.857 151 N CB -0.591 37.863 38.487 -0.055 0.000 0.997 151 N HN 0.348 nan 8.380 nan 0.000 0.426 152 H N 1.009 120.018 119.070 -0.102 0.000 2.363 152 H HA 0.256 4.812 4.556 0.000 0.000 0.301 152 H C 2.360 177.693 175.328 0.008 0.000 1.074 152 H CA 1.699 57.625 56.048 -0.205 0.000 1.354 152 H CB -0.412 28.915 29.762 -0.725 0.000 1.397 152 H HN 0.460 nan 8.280 nan 0.000 0.516 153 A N 0.819 123.807 122.820 0.280 0.000 1.865 153 A HA -0.151 4.169 4.320 0.000 0.000 0.217 153 A C 2.111 179.655 177.584 -0.067 0.000 1.191 153 A CA 1.818 53.952 52.037 0.161 0.000 0.623 153 A CB -0.781 18.146 19.000 -0.121 0.000 0.826 153 A HN 0.279 nan 8.150 nan 0.000 0.444 154 I N -0.312 120.090 120.570 -0.280 0.000 2.657 154 I HA -0.249 3.921 4.170 0.000 0.000 0.261 154 I C 2.449 178.560 176.117 -0.010 0.000 1.212 154 I CA 1.006 62.216 61.300 -0.151 0.000 1.453 154 I CB -0.338 37.571 38.000 -0.151 0.000 1.092 154 I HN 0.276 nan 8.210 nan 0.000 0.452 155 M N -0.381 119.218 119.600 -0.001 0.000 2.102 155 M HA 0.057 4.537 4.480 0.000 0.000 0.259 155 M C 2.459 178.845 176.300 0.143 0.000 1.083 155 M CA 1.731 57.048 55.300 0.029 0.000 1.141 155 M CB -1.845 30.721 32.600 -0.057 0.000 1.318 155 M HN 0.281 nan 8.290 nan 0.000 0.421 156 G N -0.588 108.327 108.800 0.192 0.000 2.537 156 G HA2 -0.055 3.905 3.960 0.000 0.000 0.220 156 G HA3 -0.055 3.905 3.960 0.000 0.000 0.220 156 G C 1.584 176.725 174.900 0.402 0.000 1.111 156 G CA 0.759 46.059 45.100 0.335 0.000 0.748 156 G HN 0.321 nan 8.290 nan 0.000 0.564 157 V N 0.736 120.825 119.914 0.291 0.000 2.331 157 V HA 0.058 4.178 4.120 0.000 0.000 0.242 157 V C 3.189 179.487 176.094 0.340 0.000 1.034 157 V CA 1.726 64.210 62.300 0.307 0.000 1.027 157 V CB -0.451 31.525 31.823 0.255 0.000 0.667 157 V HN 0.413 nan 8.190 nan 0.000 0.457 158 A N -0.163 122.798 122.820 0.235 0.000 1.933 158 A HA -0.252 4.068 4.320 0.000 0.000 0.218 158 A C 2.091 179.812 177.584 0.229 0.000 1.175 158 A CA 2.070 54.216 52.037 0.182 0.000 0.628 158 A CB -0.741 18.315 19.000 0.093 0.000 0.814 158 A HN 0.571 nan 8.150 nan 0.000 0.444 159 F N 2.415 122.418 119.950 0.089 0.000 2.069 159 F HA -0.249 4.278 4.527 0.000 0.000 0.298 159 F C 2.635 178.437 175.800 0.002 0.000 1.113 159 F CA 2.690 60.706 58.000 0.025 0.000 1.214 159 F CB -1.136 37.880 39.000 0.027 0.000 0.978 159 F HN 0.333 nan 8.300 nan 0.000 0.474 160 T N -2.434 111.975 114.554 -0.241 0.000 2.720 160 T HA -0.307 4.043 4.350 0.000 0.000 0.268 160 T C 1.797 176.342 174.700 -0.259 0.000 1.037 160 T CA 1.687 63.555 62.100 -0.387 0.000 1.144 160 T CB -1.434 67.421 68.868 -0.022 0.000 0.864 160 T HN 0.515 nan 8.240 nan 0.000 0.444 161 W N 0.980 122.178 121.300 -0.170 0.000 2.519 161 W HA 0.221 4.881 4.660 0.000 0.000 0.266 161 W C 2.503 178.924 176.519 -0.164 0.000 1.253 161 W CA -0.067 57.207 57.345 -0.118 0.000 1.274 161 W CB -0.496 28.945 29.460 -0.031 0.000 1.114 161 W HN 0.103 nan 8.180 nan 0.000 0.596 162 V N 0.143 120.059 119.914 0.004 0.000 2.453 162 V HA -0.287 3.833 4.120 0.000 0.000 0.247 162 V C 2.160 178.133 176.094 -0.201 0.000 1.048 162 V CA 1.282 63.550 62.300 -0.053 0.000 1.049 162 V CB -0.533 31.275 31.823 -0.024 0.000 0.672 162 V HN 0.074 nan 8.190 nan 0.000 0.457 163 M N -0.044 119.244 119.600 -0.520 0.000 2.160 163 M HA 0.025 4.505 4.480 0.000 0.000 0.264 163 M C 2.494 178.534 176.300 -0.434 0.000 1.073 163 M CA 1.995 56.856 55.300 -0.731 0.000 1.142 163 M CB -1.643 29.766 32.600 -1.985 0.000 1.358 163 M HN 0.341 nan 8.290 nan 0.000 0.422 164 A N 1.057 123.668 122.820 -0.348 0.000 1.859 164 A HA -0.168 4.152 4.320 0.000 0.000 0.217 164 A C 2.165 179.643 177.584 -0.177 0.000 1.198 164 A CA 1.494 53.399 52.037 -0.221 0.000 0.629 164 A CB -1.005 17.824 19.000 -0.285 0.000 0.830 164 A HN 0.381 nan 8.150 nan 0.000 0.446 165 L N -0.642 120.542 121.223 -0.065 0.000 2.187 165 L HA -0.199 4.141 4.340 0.000 0.000 0.213 165 L C 2.971 179.887 176.870 0.077 0.000 1.100 165 L CA 1.861 56.737 54.840 0.061 0.000 0.765 165 L CB -1.832 40.313 42.059 0.145 0.000 0.904 165 L HN 0.500 nan 8.230 nan 0.000 0.437 166 A N -1.404 121.431 122.820 0.025 0.000 1.865 166 A HA -0.273 4.047 4.320 0.000 0.000 0.217 166 A C 2.506 180.228 177.584 0.231 0.000 1.191 166 A CA 2.104 54.227 52.037 0.145 0.000 0.623 166 A CB -1.091 18.015 19.000 0.176 0.000 0.826 166 A HN 0.504 nan 8.150 nan 0.000 0.444 167 C N -1.865 117.417 119.300 -0.029 0.000 2.634 167 C HA 0.506 4.966 4.460 0.000 0.000 0.268 167 C C 2.990 178.103 174.990 0.204 0.000 1.322 167 C CA 0.214 59.325 59.018 0.154 0.000 1.737 167 C CB -0.854 26.710 27.740 -0.293 0.000 1.976 167 C HN 0.658 nan 8.230 nan 0.000 0.547 168 A N -0.387 122.462 122.820 0.047 0.000 2.072 168 A HA 0.379 4.699 4.320 0.000 0.000 0.216 168 A C 2.145 179.936 177.584 0.344 0.000 1.156 168 A CA 1.468 53.538 52.037 0.054 0.000 0.701 168 A CB -0.357 18.412 19.000 -0.386 0.000 0.816 168 A HN 0.544 nan 8.150 nan 0.000 0.458 169 A N 0.174 123.180 122.820 0.311 0.000 1.956 169 A HA 0.255 4.575 4.320 0.000 0.000 0.212 169 A C 0.018 177.677 177.584 0.125 0.000 1.188 169 A CA 0.840 53.053 52.037 0.293 0.000 0.675 169 A CB -1.116 18.019 19.000 0.224 0.000 0.845 169 A HN 0.366 nan 8.150 nan 0.000 0.455 170 P HA -0.154 nan 4.420 nan 0.000 0.216 170 P C -1.502 175.694 177.300 -0.172 0.000 1.157 170 P CA 1.863 64.998 63.100 0.058 0.000 0.880 170 P CB -0.859 30.977 31.700 0.227 0.000 0.791 171 P HA -0.072 nan 4.420 nan 0.000 0.228 171 P C 1.022 178.140 177.300 -0.303 0.000 1.151 171 P CA 1.090 63.821 63.100 -0.616 0.000 0.770 171 P CB -0.432 30.571 31.700 -1.162 0.000 0.786 172 L N -1.675 119.470 121.223 -0.129 0.000 2.529 172 L HA 0.056 4.396 4.340 0.000 0.000 0.223 172 L C 1.059 177.896 176.870 -0.055 0.000 1.113 172 L CA 0.384 55.190 54.840 -0.056 0.000 0.861 172 L CB 0.175 42.201 42.059 -0.056 0.000 1.012 172 L HN -0.111 nan 8.230 nan 0.000 0.461 173 V N -3.935 115.955 119.914 -0.039 0.000 2.711 173 V HA 0.694 4.814 4.120 0.000 0.000 0.335 173 V C 0.741 176.843 176.094 0.014 0.000 1.235 173 V CA 0.070 62.363 62.300 -0.011 0.000 1.250 173 V CB 0.018 31.843 31.823 0.004 0.000 1.469 173 V HN 0.323 nan 8.190 nan 0.000 0.646 174 G N -0.130 108.673 108.800 0.006 0.000 2.317 174 G HA2 -0.314 3.646 3.960 0.000 0.000 0.227 174 G HA3 -0.314 3.646 3.960 0.000 0.000 0.227 174 G C -0.181 174.794 174.900 0.125 0.000 1.042 174 G CA 0.223 45.352 45.100 0.047 0.000 0.623 174 G HN 0.963 nan 8.290 nan 0.000 0.509 175 W N 2.675 123.894 121.300 -0.134 0.000 2.367 175 W HA 0.644 5.304 4.660 -0.000 0.000 0.329 175 W C 0.749 177.037 176.519 -0.385 0.000 1.066 175 W CA 0.032 57.291 57.345 -0.144 0.000 1.435 175 W CB -0.132 29.298 29.460 -0.049 0.000 1.296 175 W HN 1.151 nan 8.180 nan 0.000 0.401 176 S N 3.143 118.785 115.700 -0.096 0.000 3.740 176 S HA -0.169 4.301 4.470 0.000 0.000 0.637 176 S C -0.462 173.907 174.600 -0.385 0.000 2.126 176 S CA 1.119 59.094 58.200 -0.375 0.000 2.309 176 S CB -0.672 61.913 63.200 -1.025 0.000 0.330 176 S HN 1.001 nan 8.310 nan 0.000 1.786 177 R N -0.430 119.803 120.500 -0.445 0.000 2.712 177 R HA 0.634 4.974 4.340 0.000 0.000 0.272 177 R C -1.904 174.158 176.300 -0.396 0.000 1.032 177 R CA -1.066 54.807 56.100 -0.378 0.000 0.874 177 R CB 0.040 30.230 30.300 -0.183 0.000 1.256 177 R HN 0.480 nan 8.270 nan 0.000 0.468 178 Y N 0.773 121.017 120.300 -0.095 0.000 2.320 178 Y HA 0.672 5.222 4.550 0.000 0.000 0.324 178 Y C 0.424 176.330 175.900 0.009 0.000 1.190 178 Y CA -0.661 57.411 58.100 -0.047 0.000 1.215 178 Y CB 1.321 39.767 38.460 -0.023 0.000 1.221 178 Y HN 0.510 nan 8.280 nan 0.000 0.486 179 I N 3.677 124.380 120.570 0.221 0.000 2.841 179 I HA 0.407 4.577 4.170 0.000 0.000 0.298 179 I C -2.843 173.373 176.117 0.166 0.000 1.304 179 I CA -2.626 58.793 61.300 0.198 0.000 1.019 179 I CB 2.827 40.939 38.000 0.187 0.000 1.282 179 I HN 0.343 nan 8.210 nan 0.000 0.432 180 P HA 0.182 nan 4.420 nan 0.000 0.269 180 P C -1.525 175.881 177.300 0.176 0.000 1.215 180 P CA 0.081 63.258 63.100 0.127 0.000 0.780 180 P CB 0.438 32.156 31.700 0.030 0.000 0.898 181 E N 0.473 120.830 120.200 0.261 0.000 2.369 181 E HA 0.480 4.830 4.350 0.000 0.000 0.270 181 E C 0.653 177.419 176.600 0.276 0.000 0.909 181 E CA -0.751 55.824 56.400 0.291 0.000 0.775 181 E CB 1.654 31.612 29.700 0.430 0.000 1.270 181 E HN 0.571 nan 8.360 nan 0.000 0.445 182 G N 1.624 110.597 108.800 0.287 0.000 2.665 182 G HA2 -0.397 3.563 3.960 0.000 0.000 0.326 182 G HA3 -0.397 3.563 3.960 0.000 0.000 0.326 182 G C 0.749 175.736 174.900 0.145 0.000 1.231 182 G CA 0.963 46.209 45.100 0.242 0.000 0.992 182 G HN 0.584 nan 8.290 nan 0.000 0.549 183 M N 1.500 121.138 119.600 0.064 0.000 2.696 183 M HA 0.098 4.578 4.480 0.000 0.000 0.220 183 M C 0.923 177.272 176.300 0.082 0.000 1.133 183 M CA 1.243 56.517 55.300 -0.042 0.000 1.016 183 M CB -0.095 32.285 32.600 -0.367 0.000 1.740 183 M HN 0.498 nan 8.290 nan 0.000 0.502 184 Q N -2.438 117.451 119.800 0.148 0.000 2.503 184 Q HA -0.233 4.107 4.340 0.000 0.000 0.267 184 Q C 0.491 176.674 176.000 0.306 0.000 1.030 184 Q CA 0.755 56.677 55.803 0.199 0.000 1.041 184 Q CB -2.900 25.876 28.738 0.065 0.000 1.406 184 Q HN 0.628 nan 8.270 nan 0.000 0.524 185 C N 0.085 119.565 119.300 0.300 0.000 3.183 185 C HA 0.292 4.752 4.460 0.000 0.000 0.285 185 C C 1.096 176.258 174.990 0.287 0.000 1.313 185 C CA 0.567 59.682 59.018 0.161 0.000 1.711 185 C CB 0.072 27.944 27.740 0.221 0.000 2.135 185 C HN 0.608 nan 8.230 nan 0.000 0.651 186 S N -1.290 114.703 115.700 0.487 0.000 2.564 186 S HA 0.701 5.171 4.470 0.000 0.000 0.274 186 S C -0.961 173.899 174.600 0.433 0.000 1.124 186 S CA -0.517 57.919 58.200 0.395 0.000 0.869 186 S CB 0.985 64.175 63.200 -0.016 0.000 1.105 186 S HN 0.248 nan 8.310 nan 0.000 0.472 187 c N 0.973 119.759 118.600 0.310 0.000 2.401 187 c HA 1.041 5.611 4.570 0.000 0.000 0.356 187 c C 1.081 175.305 174.090 0.223 0.000 1.192 187 c CA 0.290 56.735 56.329 0.195 0.000 2.028 187 c CB 1.076 43.607 42.510 0.035 0.000 2.344 187 c HN 1.277 nan 8.230 nan 0.000 0.525 188 G N 0.610 109.586 108.800 0.294 0.000 2.782 188 G HA2 0.588 4.548 3.960 0.000 0.000 0.304 188 G HA3 0.588 4.548 3.960 0.000 0.000 0.304 188 G C -1.363 173.678 174.900 0.235 0.000 1.315 188 G CA -0.387 44.921 45.100 0.347 0.000 0.791 188 G HN 0.488 nan 8.290 nan 0.000 0.519 189 I N 1.176 121.720 120.570 -0.043 0.000 2.581 189 I HA 0.183 4.353 4.170 0.000 0.000 0.288 189 I C -0.133 175.526 176.117 -0.764 0.000 1.047 189 I CA -0.578 60.520 61.300 -0.336 0.000 1.374 189 I CB 1.462 39.386 38.000 -0.126 0.000 1.423 189 I HN 0.365 nan 8.210 nan 0.000 0.549 190 D N 5.506 125.673 120.400 -0.389 0.000 2.357 190 D HA -0.046 4.594 4.640 0.000 0.000 0.265 190 D C 0.316 176.493 176.300 -0.205 0.000 1.334 190 D CA 0.360 54.240 54.000 -0.201 0.000 0.984 190 D CB 0.145 40.921 40.800 -0.039 0.000 1.077 190 D HN 0.265 nan 8.370 nan 0.000 0.514 191 Y N 2.124 122.401 120.300 -0.038 0.000 2.481 191 Y HA 0.059 4.609 4.550 0.000 0.000 0.258 191 Y C 1.349 177.195 175.900 -0.089 0.000 1.103 191 Y CA -0.204 57.853 58.100 -0.071 0.000 1.287 191 Y CB -0.594 37.694 38.460 -0.287 0.000 1.108 191 Y HN 0.367 nan 8.280 nan 0.000 0.529 192 Y N 0.914 121.320 120.300 0.176 0.000 2.153 192 Y HA -0.038 4.512 4.550 0.000 0.000 0.289 192 Y C 1.601 177.435 175.900 -0.110 0.000 1.127 192 Y CA 0.833 58.928 58.100 -0.008 0.000 1.131 192 Y CB -0.733 37.640 38.460 -0.145 0.000 0.995 192 Y HN -0.040 nan 8.280 nan 0.000 0.505 193 T N -2.576 112.049 114.554 0.118 0.000 2.945 193 T HA 0.330 4.680 4.350 0.000 0.000 0.286 193 T C -2.312 172.478 174.700 0.150 0.000 1.025 193 T CA -2.324 59.828 62.100 0.086 0.000 1.039 193 T CB 2.184 71.118 68.868 0.110 0.000 1.068 193 T HN -0.219 nan 8.240 nan 0.000 0.497 194 P HA 0.033 nan 4.420 nan 0.000 0.224 194 P C 0.513 177.925 177.300 0.186 0.000 1.157 194 P CA 0.289 63.475 63.100 0.143 0.000 0.799 194 P CB -0.325 31.422 31.700 0.078 0.000 0.809 195 H N 1.117 120.232 119.070 0.076 0.000 1.661 195 H HA -0.185 4.371 4.556 0.000 0.000 0.319 195 H C 0.580 175.955 175.328 0.077 0.000 0.783 195 H CA 0.372 56.460 56.048 0.067 0.000 1.065 195 H CB -0.510 29.290 29.762 0.064 0.000 1.497 195 H HN 0.327 nan 8.280 nan 0.000 0.257 196 E N 2.214 122.374 120.200 -0.067 0.000 2.160 196 E HA -0.221 4.129 4.350 0.000 0.000 0.195 196 E C 1.888 178.418 176.600 -0.116 0.000 0.991 196 E CA 1.002 57.376 56.400 -0.042 0.000 0.810 196 E CB -0.040 29.640 29.700 -0.034 0.000 0.742 196 E HN 0.723 nan 8.360 nan 0.000 0.466 197 E N 0.316 120.307 120.200 -0.348 0.000 2.448 197 E HA -0.187 4.163 4.350 0.000 0.000 0.203 197 E C 1.077 177.605 176.600 -0.121 0.000 1.046 197 E CA 1.037 57.244 56.400 -0.322 0.000 0.871 197 E CB 0.143 29.504 29.700 -0.565 0.000 0.790 197 E HN 0.064 nan 8.360 nan 0.000 0.545 198 T N -1.061 113.504 114.554 0.018 0.000 3.252 198 T HA 0.093 4.443 4.350 0.000 0.000 0.295 198 T C -0.593 174.259 174.700 0.254 0.000 0.897 198 T CA 0.239 62.458 62.100 0.198 0.000 0.905 198 T CB -0.149 68.948 68.868 0.382 0.000 1.202 198 T HN 0.373 nan 8.240 nan 0.000 0.592 199 N N 2.140 120.971 118.700 0.218 0.000 2.727 199 N HA -0.155 4.585 4.740 0.000 0.000 0.251 199 N C 0.307 176.053 175.510 0.393 0.000 1.040 199 N CA 0.405 53.638 53.050 0.305 0.000 0.712 199 N CB -0.727 37.963 38.487 0.338 0.000 0.912 199 N HN 0.292 nan 8.380 nan 0.000 0.545 200 N N 0.919 119.795 118.700 0.293 0.000 2.106 200 N HA -0.113 4.627 4.740 0.000 0.000 0.188 200 N C 1.365 177.070 175.510 0.326 0.000 1.029 200 N CA 1.066 54.271 53.050 0.258 0.000 0.848 200 N CB -0.036 38.590 38.487 0.231 0.000 1.007 200 N HN 0.462 nan 8.380 nan 0.000 0.423 201 E N 0.589 121.014 120.200 0.376 0.000 2.160 201 E HA -0.135 4.215 4.350 0.000 0.000 0.195 201 E C 1.916 178.773 176.600 0.429 0.000 0.991 201 E CA 1.259 57.959 56.400 0.500 0.000 0.810 201 E CB -0.174 29.743 29.700 0.362 0.000 0.742 201 E HN 0.510 nan 8.360 nan 0.000 0.466 202 S N 0.474 116.413 115.700 0.399 0.000 2.371 202 S HA -0.097 4.373 4.470 0.000 0.000 0.221 202 S C 1.977 176.821 174.600 0.407 0.000 1.036 202 S CA 0.290 58.746 58.200 0.427 0.000 0.965 202 S CB -0.770 62.721 63.200 0.484 0.000 0.845 202 S HN 0.243 nan 8.310 nan 0.000 0.475 203 F N 2.734 122.795 119.950 0.185 0.000 2.192 203 F HA -0.077 4.450 4.527 0.000 0.000 0.301 203 F C 2.059 177.771 175.800 -0.148 0.000 1.079 203 F CA 1.172 58.893 58.000 -0.466 0.000 1.303 203 F CB -0.304 38.074 39.000 -1.038 0.000 1.024 203 F HN 0.062 nan 8.300 nan 0.000 0.494 204 V N 0.629 120.513 119.914 -0.051 0.000 2.323 204 V HA -0.290 3.830 4.120 0.000 0.000 0.244 204 V C 2.324 178.336 176.094 -0.137 0.000 1.041 204 V CA 2.143 64.293 62.300 -0.251 0.000 1.025 204 V CB -0.538 30.851 31.823 -0.723 0.000 0.656 204 V HN 0.325 nan 8.190 nan 0.000 0.451 205 I N -0.462 120.127 120.570 0.033 0.000 2.208 205 I HA -0.311 3.859 4.170 0.000 0.000 0.245 205 I C 2.466 178.659 176.117 0.127 0.000 1.097 205 I CA 2.267 63.675 61.300 0.181 0.000 1.363 205 I CB -0.655 37.495 38.000 0.250 0.000 1.051 205 I HN 0.466 nan 8.210 nan 0.000 0.413 206 Y N 1.475 121.725 120.300 -0.083 0.000 2.097 206 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 206 Y C 2.604 178.347 175.900 -0.262 0.000 1.152 206 Y CA 2.066 60.073 58.100 -0.156 0.000 1.136 206 Y CB -0.400 37.912 38.460 -0.247 0.000 0.975 206 Y HN 0.074 nan 8.280 nan 0.000 0.498 207 M N -0.979 118.238 119.600 -0.639 0.000 2.067 207 M HA -0.187 4.293 4.480 0.000 0.000 0.260 207 M C 1.775 177.889 176.300 -0.310 0.000 1.069 207 M CA 2.010 56.899 55.300 -0.685 0.000 1.117 207 M CB -0.464 31.763 32.600 -0.622 0.000 1.334 207 M HN 0.351 nan 8.290 nan 0.000 0.407 208 F N 0.005 119.858 119.950 -0.162 0.000 2.408 208 F HA -0.133 4.394 4.527 0.000 0.000 0.300 208 F C 1.915 177.743 175.800 0.046 0.000 1.090 208 F CA 0.784 58.778 58.000 -0.011 0.000 1.427 208 F CB -0.541 38.465 39.000 0.011 0.000 1.070 208 F HN 0.017 nan 8.300 nan 0.000 0.549 209 V N -2.044 117.922 119.914 0.086 0.000 2.602 209 V HA -0.080 4.040 4.120 0.000 0.000 0.235 209 V C 2.077 178.106 176.094 -0.109 0.000 1.087 209 V CA 0.786 63.094 62.300 0.014 0.000 1.117 209 V CB -0.400 31.435 31.823 0.019 0.000 0.820 209 V HN -0.070 nan 8.190 nan 0.000 0.490 210 V N 0.521 120.249 119.914 -0.311 0.000 2.490 210 V HA -0.172 3.948 4.120 0.000 0.000 0.250 210 V C 1.443 177.292 176.094 -0.408 0.000 1.061 210 V CA 1.654 63.684 62.300 -0.450 0.000 1.064 210 V CB -0.798 30.515 31.823 -0.850 0.000 0.670 210 V HN 0.660 nan 8.190 nan 0.000 0.461 211 H N -2.784 116.211 119.070 -0.125 0.000 2.481 211 H HA 0.361 4.917 4.556 0.000 0.000 0.273 211 H C 0.423 175.713 175.328 -0.064 0.000 1.145 211 H CA -0.112 55.888 56.048 -0.079 0.000 0.964 211 H CB 0.751 30.453 29.762 -0.100 0.000 1.722 211 H HN 0.466 nan 8.280 nan 0.000 0.573 212 F N -0.226 119.635 119.950 -0.149 0.000 1.814 212 F HA 0.110 4.637 4.527 0.000 0.000 0.234 212 F C 1.111 176.868 175.800 -0.071 0.000 1.260 212 F CA -0.091 57.858 58.000 -0.085 0.000 1.272 212 F CB -0.454 38.585 39.000 0.065 0.000 2.003 212 F HN -0.054 nan 8.300 nan 0.000 0.142 213 I N 2.042 122.479 120.570 -0.222 0.000 2.091 213 I HA -0.323 3.847 4.170 0.000 0.000 0.239 213 I C 2.192 178.177 176.117 -0.221 0.000 1.061 213 I CA 2.358 63.472 61.300 -0.310 0.000 1.317 213 I CB -0.623 37.313 38.000 -0.108 0.000 1.031 213 I HN 0.279 nan 8.210 nan 0.000 0.401 214 I N 0.660 121.151 120.570 -0.132 0.000 2.052 214 I HA -0.259 3.911 4.170 0.000 0.000 0.235 214 I C -0.281 175.754 176.117 -0.137 0.000 1.046 214 I CA 1.980 63.226 61.300 -0.091 0.000 1.308 214 I CB -2.065 35.925 38.000 -0.016 0.000 1.031 214 I HN 0.120 nan 8.210 nan 0.000 0.395 215 P HA -0.221 nan 4.420 nan 0.000 0.218 215 P C 1.875 179.007 177.300 -0.280 0.000 1.154 215 P CA 1.526 64.402 63.100 -0.373 0.000 0.872 215 P CB -0.021 31.197 31.700 -0.804 0.000 0.790 216 L N -1.430 119.619 121.223 -0.290 0.000 2.046 216 L HA -0.138 4.202 4.340 0.000 0.000 0.208 216 L C 2.367 179.265 176.870 0.046 0.000 1.077 216 L CA 1.783 56.521 54.840 -0.170 0.000 0.747 216 L CB -1.346 40.571 42.059 -0.237 0.000 0.896 216 L HN 0.046 nan 8.230 nan 0.000 0.432 217 I N -1.076 119.491 120.570 -0.004 0.000 2.127 217 I HA -0.302 3.868 4.170 0.000 0.000 0.241 217 I C 2.542 178.730 176.117 0.117 0.000 1.075 217 I CA 1.007 62.346 61.300 0.066 0.000 1.334 217 I CB -0.409 37.582 38.000 -0.016 0.000 1.040 217 I HN 0.006 nan 8.210 nan 0.000 0.405 218 V N 1.358 121.291 119.914 0.031 0.000 2.255 218 V HA -0.315 3.805 4.120 0.000 0.000 0.247 218 V C 2.340 178.512 176.094 0.130 0.000 1.051 218 V CA 2.129 64.462 62.300 0.054 0.000 1.018 218 V CB -0.451 31.381 31.823 0.014 0.000 0.641 218 V HN 0.329 nan 8.190 nan 0.000 0.445 219 I N -1.270 119.313 120.570 0.021 0.000 2.163 219 I HA -0.264 3.906 4.170 0.000 0.000 0.243 219 I C 2.317 178.439 176.117 0.008 0.000 1.085 219 I CA 1.816 63.088 61.300 -0.046 0.000 1.347 219 I CB -0.432 37.427 38.000 -0.235 0.000 1.044 219 I HN 0.223 nan 8.210 nan 0.000 0.408 220 F N 0.155 120.136 119.950 0.052 0.000 2.293 220 F HA -0.212 4.315 4.527 0.000 0.000 0.300 220 F C 2.201 178.107 175.800 0.177 0.000 1.086 220 F CA 1.365 59.424 58.000 0.099 0.000 1.375 220 F CB -0.565 38.464 39.000 0.049 0.000 1.045 220 F HN 0.014 nan 8.300 nan 0.000 0.516 221 F N -0.213 119.862 119.950 0.208 0.000 2.074 221 F HA -0.192 4.335 4.527 -0.000 0.000 0.293 221 F C 2.592 178.432 175.800 0.067 0.000 1.116 221 F CA 1.504 59.568 58.000 0.105 0.000 1.212 221 F CB -1.118 37.898 39.000 0.027 0.000 0.998 221 F HN -0.015 nan 8.300 nan 0.000 0.471 222 C N 0.540 119.950 119.300 0.184 0.000 2.421 222 C HA -0.199 4.261 4.460 0.000 0.000 0.296 222 C C 2.507 177.531 174.990 0.056 0.000 1.470 222 C CA 1.036 60.072 59.018 0.031 0.000 1.779 222 C CB -2.458 25.350 27.740 0.114 0.000 1.715 222 C HN 0.684 nan 8.230 nan 0.000 0.564 223 Y N 0.917 121.195 120.300 -0.037 0.000 2.490 223 Y HA 0.257 4.807 4.550 0.000 0.000 0.285 223 Y C 2.117 177.998 175.900 -0.032 0.000 1.117 223 Y CA 1.234 59.328 58.100 -0.010 0.000 1.262 223 Y CB -0.648 37.823 38.460 0.018 0.000 1.043 223 Y HN 0.208 nan 8.280 nan 0.000 0.553 224 G N 0.033 108.699 108.800 -0.223 0.000 2.403 224 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 224 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 224 G C 1.359 176.074 174.900 -0.310 0.000 1.154 224 G CA 0.473 45.378 45.100 -0.324 0.000 0.784 224 G HN 0.287 nan 8.290 nan 0.000 0.538 225 Q N 0.017 119.625 119.800 -0.321 0.000 2.061 225 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 225 Q C 1.524 177.526 176.000 0.003 0.000 0.984 225 Q CA 0.729 56.479 55.803 -0.088 0.000 0.846 225 Q CB -0.531 28.294 28.738 0.144 0.000 0.902 225 Q HN 0.383 nan 8.270 nan 0.000 0.421 226 L N 0.925 122.134 121.223 -0.024 0.000 2.955 226 L HA 0.052 4.392 4.340 0.000 0.000 0.238 226 L C 1.348 178.122 176.870 -0.160 0.000 1.359 226 L CA 0.270 55.085 54.840 -0.042 0.000 1.214 226 L CB -0.030 42.039 42.059 0.017 0.000 1.600 226 L HN -0.057 nan 8.230 nan 0.000 0.442 227 V N -1.038 118.782 119.914 -0.157 0.000 2.788 227 V HA -0.040 4.080 4.120 0.000 0.000 0.241 227 V C 1.773 177.857 176.094 -0.016 0.000 1.083 227 V CA 0.725 62.918 62.300 -0.179 0.000 1.103 227 V CB 0.241 31.942 31.823 -0.203 0.000 0.800 227 V HN 0.482 nan 8.190 nan 0.000 0.476 228 F N 1.845 121.734 119.950 -0.102 0.000 2.118 228 F HA 0.052 4.579 4.527 0.000 0.000 0.293 228 F C 1.900 177.669 175.800 -0.052 0.000 1.102 228 F CA 1.881 59.842 58.000 -0.064 0.000 1.247 228 F CB -0.919 38.050 39.000 -0.051 0.000 1.017 228 F HN 0.302 nan 8.300 nan 0.000 0.475 229 T N 0.250 114.647 114.554 -0.261 0.000 5.430 229 T HA 0.014 4.364 4.350 0.000 0.000 0.400 229 T C 0.729 175.294 174.700 -0.226 0.000 0.998 229 T CA 0.012 61.907 62.100 -0.343 0.000 0.892 229 T CB -0.903 67.866 68.868 -0.166 0.000 1.448 229 T HN 0.123 nan 8.240 nan 0.000 0.414 230 V N 2.065 121.894 119.914 -0.142 0.000 2.872 230 V HA 0.082 4.202 4.120 0.000 0.000 0.302 230 V C 0.013 176.066 176.094 -0.068 0.000 1.166 230 V CA 0.797 63.043 62.300 -0.090 0.000 1.298 230 V CB -0.453 31.340 31.823 -0.050 0.000 0.894 230 V HN 0.808 nan 8.190 nan 0.000 0.509 231 K N 4.101 124.475 120.400 -0.045 0.000 1.961 231 K HA 0.522 4.842 4.320 0.000 0.000 0.247 231 K C 0.728 177.340 176.600 0.020 0.000 0.976 231 K CA -0.809 55.470 56.287 -0.014 0.000 0.828 231 K CB 0.545 33.030 32.500 -0.025 0.000 1.585 231 K HN 0.439 nan 8.250 nan 0.000 0.537 232 E N 0.561 120.783 120.200 0.036 0.000 2.170 232 E HA 0.055 4.405 4.350 0.000 0.000 0.191 232 E C 0.169 176.784 176.600 0.024 0.000 0.981 232 E CA 0.333 56.759 56.400 0.043 0.000 0.830 232 E CB 0.156 29.891 29.700 0.057 0.000 0.775 232 E HN 0.539 nan 8.360 nan 0.000 0.470 233 A N 1.506 124.334 122.820 0.013 0.000 2.484 233 A HA 0.403 4.723 4.320 0.000 0.000 0.268 233 A C -0.047 177.535 177.584 -0.002 0.000 1.114 233 A CA 0.559 52.599 52.037 0.005 0.000 0.780 233 A CB -0.068 18.932 19.000 -0.001 0.000 1.061 233 A HN 0.090 nan 8.150 nan 0.000 0.505 234 A N 3.069 125.890 122.820 0.002 0.000 2.499 234 A HA 0.688 5.008 4.320 0.000 0.000 0.280 234 A C 0.391 177.975 177.584 0.000 0.000 1.135 234 A CA 0.106 52.143 52.037 -0.001 0.000 0.744 234 A CB 0.227 19.229 19.000 0.004 0.000 1.213 234 A HN 2.033 nan 8.150 nan 0.000 0.434 235 A N 2.063 124.881 122.820 -0.003 0.000 2.261 235 A HA 0.480 4.800 4.320 0.000 0.000 0.275 235 A C 1.104 178.687 177.584 -0.000 0.000 1.246 235 A CA 0.617 52.653 52.037 -0.002 0.000 0.810 235 A CB -0.175 18.822 19.000 -0.005 0.000 1.168 235 A HN 1.152 nan 8.150 nan 0.000 0.506 236 Q N -0.768 119.033 119.800 0.000 0.000 2.604 236 Q HA 0.221 4.561 4.340 0.000 0.000 0.223 236 Q C -0.561 175.439 176.000 -0.000 0.000 1.169 236 Q CA 0.548 56.351 55.803 0.001 0.000 1.059 236 Q CB -0.885 27.854 28.738 0.001 0.000 2.962 236 Q HN 0.547 nan 8.270 nan 0.000 0.553 237 Q N 1.194 120.994 119.800 -0.000 0.000 2.364 237 Q HA 0.077 4.417 4.340 0.000 0.000 0.263 237 Q C -0.883 175.116 176.000 -0.003 0.000 1.276 237 Q CA 1.098 56.900 55.803 -0.001 0.000 0.923 237 Q CB -0.725 28.013 28.738 -0.001 0.000 1.477 237 Q HN 0.490 nan 8.270 nan 0.000 0.484 238 Q N 0.423 120.220 119.800 -0.005 0.000 2.664 238 Q HA -0.187 4.153 4.340 0.000 0.000 0.056 238 Q C -0.808 175.185 176.000 -0.010 0.000 1.475 238 Q CA 0.484 56.282 55.803 -0.008 0.000 0.427 238 Q CB -0.472 28.261 28.738 -0.007 0.000 3.363 238 Q HN 0.571 nan 8.270 nan 0.000 0.344 239 E N -0.293 119.898 120.200 -0.015 0.000 2.626 239 E HA 0.260 4.610 4.350 0.000 0.000 0.194 239 E C -0.123 176.463 176.600 -0.024 0.000 0.950 239 E CA 0.767 57.155 56.400 -0.020 0.000 1.583 239 E CB 1.003 30.688 29.700 -0.025 0.000 1.881 239 E HN 0.428 nan 8.360 nan 0.000 0.979 240 S N -0.636 115.049 115.700 -0.023 0.000 2.775 240 S HA 0.688 5.158 4.470 0.000 0.000 0.227 240 S C -1.177 173.411 174.600 -0.020 0.000 0.845 240 S CA 0.380 58.565 58.200 -0.024 0.000 1.407 240 S CB 0.103 63.282 63.200 -0.035 0.000 1.259 240 S HN 0.648 nan 8.310 nan 0.000 0.612 241 A N -0.596 122.215 122.820 -0.017 0.000 2.447 241 A HA 0.335 4.655 4.320 0.000 0.000 0.348 241 A C 0.497 178.074 177.584 -0.012 0.000 0.760 241 A CA 0.081 52.110 52.037 -0.013 0.000 0.569 241 A CB -1.018 17.973 19.000 -0.014 0.000 1.592 241 A HN 0.167 nan 8.150 nan 0.000 0.368 242 T N 0.699 115.248 114.554 -0.008 0.000 2.995 242 T HA -0.047 4.303 4.350 0.000 0.000 0.269 242 T C 1.919 176.615 174.700 -0.006 0.000 1.091 242 T CA 2.188 64.284 62.100 -0.006 0.000 1.128 242 T CB -0.114 68.752 68.868 -0.003 0.000 0.891 242 T HN 1.155 nan 8.240 nan 0.000 0.492 243 T N 1.047 115.596 114.554 -0.008 0.000 2.904 243 T HA -0.084 4.266 4.350 0.000 0.000 0.267 243 T C 1.988 176.680 174.700 -0.012 0.000 1.059 243 T CA 0.957 63.053 62.100 -0.008 0.000 1.137 243 T CB -0.197 68.665 68.868 -0.009 0.000 0.879 243 T HN 0.313 nan 8.240 nan 0.000 0.467 244 Q N 0.223 120.013 119.800 -0.016 0.000 2.212 244 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 244 Q C 1.969 177.956 176.000 -0.021 0.000 0.950 244 Q CA 1.287 57.076 55.803 -0.023 0.000 0.863 244 Q CB -0.127 28.594 28.738 -0.029 0.000 0.944 244 Q HN 0.361 nan 8.270 nan 0.000 0.465 245 K N -0.213 120.178 120.400 -0.015 0.000 2.426 245 K HA 0.200 4.520 4.320 0.000 0.000 0.193 245 K C 1.325 177.923 176.600 -0.003 0.000 1.028 245 K CA 0.779 57.059 56.287 -0.011 0.000 1.047 245 K CB 0.060 32.554 32.500 -0.009 0.000 0.821 245 K HN 0.195 nan 8.250 nan 0.000 0.513 246 A N 0.004 122.822 122.820 -0.002 0.000 2.147 246 A HA 0.115 4.436 4.320 0.000 0.000 0.211 246 A C 1.508 179.096 177.584 0.007 0.000 1.160 246 A CA 0.373 52.413 52.037 0.005 0.000 0.781 246 A CB -0.047 18.956 19.000 0.006 0.000 0.842 246 A HN 0.168 nan 8.150 nan 0.000 0.475 247 E N 0.570 120.769 120.200 -0.002 0.000 2.318 247 E HA -0.006 4.344 4.350 0.000 0.000 0.193 247 E C 1.129 177.728 176.600 -0.002 0.000 0.998 247 E CA 0.470 56.867 56.400 -0.005 0.000 0.859 247 E CB -0.054 29.636 29.700 -0.016 0.000 0.812 247 E HN 0.580 nan 8.360 nan 0.000 0.492 248 K N 0.872 121.271 120.400 -0.002 0.000 2.555 248 K HA -0.100 4.220 4.320 0.000 0.000 0.193 248 K C 1.741 178.349 176.600 0.015 0.000 1.032 248 K CA 0.737 57.025 56.287 0.002 0.000 1.004 248 K CB 0.172 32.669 32.500 -0.006 0.000 0.804 248 K HN 0.258 nan 8.250 nan 0.000 0.496 249 E N 0.057 120.269 120.200 0.019 0.000 2.201 249 E HA -0.034 4.316 4.350 0.000 0.000 0.193 249 E C 1.702 178.324 176.600 0.035 0.000 0.957 249 E CA 0.152 56.569 56.400 0.030 0.000 0.858 249 E CB -0.202 29.518 29.700 0.033 0.000 0.816 249 E HN -0.115 nan 8.360 nan 0.000 0.475 250 V N 1.736 121.669 119.914 0.030 0.000 2.594 250 V HA -0.213 3.907 4.120 0.000 0.000 0.253 250 V C 2.168 178.273 176.094 0.018 0.000 1.069 250 V CA 2.142 64.458 62.300 0.028 0.000 1.082 250 V CB -0.666 31.165 31.823 0.014 0.000 0.680 250 V HN 0.424 nan 8.190 nan 0.000 0.469 251 T N -0.123 114.443 114.554 0.021 0.000 2.770 251 T HA -0.126 4.224 4.350 0.000 0.000 0.263 251 T C 2.013 176.737 174.700 0.040 0.000 1.039 251 T CA 1.202 63.320 62.100 0.030 0.000 1.142 251 T CB -0.212 68.677 68.868 0.035 0.000 0.868 251 T HN 0.448 nan 8.240 nan 0.000 0.435 252 R N 0.520 121.044 120.500 0.041 0.000 2.193 252 R HA 0.098 4.438 4.340 0.000 0.000 0.229 252 R C 2.368 178.690 176.300 0.036 0.000 1.110 252 R CA 0.887 57.013 56.100 0.043 0.000 0.988 252 R CB -0.295 30.029 30.300 0.041 0.000 0.871 252 R HN 0.407 nan 8.270 nan 0.000 0.458 253 M N 0.311 119.933 119.600 0.036 0.000 2.191 253 M HA -0.086 4.394 4.480 0.000 0.000 0.262 253 M C 1.889 178.199 176.300 0.017 0.000 1.083 253 M CA 1.336 56.658 55.300 0.037 0.000 1.154 253 M CB 0.239 32.868 32.600 0.049 0.000 1.344 253 M HN -0.062 nan 8.290 nan 0.000 0.431 254 V N 1.226 121.142 119.914 0.003 0.000 2.453 254 V HA -0.310 3.810 4.120 0.000 0.000 0.252 254 V C 2.248 178.325 176.094 -0.028 0.000 1.068 254 V CA 1.801 64.091 62.300 -0.017 0.000 1.070 254 V CB -0.841 30.973 31.823 -0.015 0.000 0.664 254 V HN 0.522 nan 8.190 nan 0.000 0.461 255 I N -0.910 119.648 120.570 -0.020 0.000 2.286 255 I HA -0.156 4.014 4.170 0.000 0.000 0.245 255 I C 2.294 178.375 176.117 -0.061 0.000 1.104 255 I CA 1.039 62.297 61.300 -0.071 0.000 1.397 255 I CB -0.253 37.719 38.000 -0.046 0.000 1.072 255 I HN 0.204 nan 8.210 nan 0.000 0.417 256 I N 0.578 121.140 120.570 -0.012 0.000 2.286 256 I HA -0.278 3.892 4.170 0.000 0.000 0.248 256 I C 2.558 178.695 176.117 0.034 0.000 1.115 256 I CA 1.794 63.100 61.300 0.009 0.000 1.392 256 I CB -0.767 37.253 38.000 0.033 0.000 1.065 256 I HN 0.281 nan 8.210 nan 0.000 0.418 257 M N -0.447 119.184 119.600 0.051 0.000 2.108 257 M HA -0.190 4.290 4.480 0.000 0.000 0.261 257 M C 2.337 178.712 176.300 0.125 0.000 1.066 257 M CA 1.433 56.806 55.300 0.122 0.000 1.107 257 M CB -0.373 32.266 32.600 0.065 0.000 1.356 257 M HN 0.028 nan 8.290 nan 0.000 0.406 258 V N 0.659 120.580 119.914 0.011 0.000 2.323 258 V HA -0.235 3.885 4.120 0.000 0.000 0.244 258 V C 2.344 178.453 176.094 0.025 0.000 1.041 258 V CA 1.258 63.540 62.300 -0.029 0.000 1.025 258 V CB -0.586 31.111 31.823 -0.210 0.000 0.656 258 V HN 0.376 nan 8.190 nan 0.000 0.451 259 I N 1.124 121.677 120.570 -0.029 0.000 2.151 259 I HA -0.298 3.872 4.170 0.000 0.000 0.243 259 I C 2.752 178.867 176.117 -0.004 0.000 1.080 259 I CA 2.219 63.512 61.300 -0.013 0.000 1.339 259 I CB -1.849 36.136 38.000 -0.025 0.000 1.039 259 I HN 0.330 nan 8.210 nan 0.000 0.409 260 A N 0.871 123.660 122.820 -0.053 0.000 1.908 260 A HA -0.262 4.058 4.320 0.000 0.000 0.218 260 A C 2.339 179.744 177.584 -0.298 0.000 1.181 260 A CA 1.644 53.508 52.037 -0.288 0.000 0.627 260 A CB -1.163 17.569 19.000 -0.446 0.000 0.818 260 A HN 0.427 nan 8.150 nan 0.000 0.445 261 F N 0.408 120.307 119.950 -0.086 0.000 2.134 261 F HA -0.146 4.381 4.527 0.000 0.000 0.299 261 F C 1.874 177.790 175.800 0.193 0.000 1.097 261 F CA 1.787 59.887 58.000 0.166 0.000 1.264 261 F CB -0.190 38.922 39.000 0.188 0.000 1.001 261 F HN 0.149 nan 8.300 nan 0.000 0.479 262 L N -0.049 121.350 121.223 0.293 0.000 2.056 262 L HA -0.215 4.125 4.340 0.000 0.000 0.207 262 L C 2.407 179.345 176.870 0.113 0.000 1.078 262 L CA 1.352 56.340 54.840 0.247 0.000 0.749 262 L CB -0.624 41.573 42.059 0.230 0.000 0.901 262 L HN 0.163 nan 8.230 nan 0.000 0.433 263 I N -1.419 119.177 120.570 0.042 0.000 2.286 263 I HA -0.331 3.839 4.170 0.000 0.000 0.248 263 I C 2.562 178.732 176.117 0.089 0.000 1.115 263 I CA 0.898 62.235 61.300 0.062 0.000 1.392 263 I CB -0.336 37.686 38.000 0.036 0.000 1.065 263 I HN 0.366 nan 8.210 nan 0.000 0.418 264 C N -0.492 118.703 119.300 -0.175 0.000 2.464 264 C HA -0.105 4.355 4.460 0.000 0.000 0.278 264 C C 2.163 176.797 174.990 -0.593 0.000 1.375 264 C CA 0.515 59.231 59.018 -0.503 0.000 1.761 264 C CB -0.980 26.309 27.740 -0.751 0.000 1.944 264 C HN 0.670 nan 8.230 nan 0.000 0.509 265 W N -2.076 119.086 121.300 -0.229 0.000 2.865 265 W HA 0.288 4.948 4.660 0.000 0.000 0.300 265 W C 1.783 178.316 176.519 0.023 0.000 1.096 265 W CA -0.425 56.814 57.345 -0.177 0.000 1.524 265 W CB -0.317 28.835 29.460 -0.514 0.000 0.991 265 W HN -0.021 nan 8.180 nan 0.000 0.571 266 L N 2.096 123.472 121.223 0.254 0.000 1.994 266 L HA -0.102 4.238 4.340 0.000 0.000 0.208 266 L C -0.096 176.876 176.870 0.171 0.000 1.071 266 L CA 2.013 57.004 54.840 0.251 0.000 0.745 266 L CB -2.265 39.930 42.059 0.226 0.000 0.892 266 L HN -0.220 nan 8.230 nan 0.000 0.431 267 P HA -0.302 nan 4.420 nan 0.000 0.215 267 P C 1.622 178.967 177.300 0.075 0.000 1.163 267 P CA 1.895 65.041 63.100 0.077 0.000 0.894 267 P CB -0.318 31.417 31.700 0.058 0.000 0.791 268 Y N 1.147 121.457 120.300 0.017 0.000 2.049 268 Y HA -0.177 4.373 4.550 0.000 0.000 0.277 268 Y C 2.729 178.632 175.900 0.006 0.000 1.143 268 Y CA 2.295 60.402 58.100 0.012 0.000 1.115 268 Y CB -1.310 37.193 38.460 0.071 0.000 0.975 268 Y HN -0.040 nan 8.280 nan 0.000 0.487 269 A N 0.395 123.295 122.820 0.132 0.000 1.927 269 A HA -0.241 4.079 4.320 0.000 0.000 0.220 269 A C 2.481 180.015 177.584 -0.085 0.000 1.185 269 A CA 2.234 54.234 52.037 -0.061 0.000 0.639 269 A CB -1.880 17.002 19.000 -0.197 0.000 0.820 269 A HN 0.689 nan 8.150 nan 0.000 0.451 270 G N -0.642 108.140 108.800 -0.029 0.000 2.480 270 G HA2 -0.176 3.785 3.960 0.000 0.000 0.216 270 G HA3 -0.176 3.785 3.960 0.000 0.000 0.216 270 G C 1.536 176.416 174.900 -0.034 0.000 1.200 270 G CA 1.389 46.495 45.100 0.011 0.000 0.782 270 G HN 0.376 nan 8.290 nan 0.000 0.554 271 V N 1.712 121.514 119.914 -0.187 0.000 2.324 271 V HA -0.217 3.903 4.120 0.000 0.000 0.250 271 V C 3.337 179.206 176.094 -0.375 0.000 1.060 271 V CA 2.238 64.314 62.300 -0.373 0.000 1.042 271 V CB -0.926 30.521 31.823 -0.627 0.000 0.650 271 V HN 0.521 nan 8.190 nan 0.000 0.450 272 A N -0.846 121.666 122.820 -0.515 0.000 1.898 272 A HA -0.220 4.100 4.320 0.000 0.000 0.216 272 A C 2.096 179.468 177.584 -0.353 0.000 1.181 272 A CA 1.931 53.516 52.037 -0.754 0.000 0.620 272 A CB -0.663 17.614 19.000 -1.205 0.000 0.819 272 A HN 0.519 nan 8.150 nan 0.000 0.442 273 F N -0.982 118.850 119.950 -0.196 0.000 2.186 273 F HA -0.115 4.412 4.527 0.000 0.000 0.299 273 F C 2.063 177.858 175.800 -0.008 0.000 1.090 273 F CA 1.439 59.319 58.000 -0.200 0.000 1.307 273 F CB -0.514 38.186 39.000 -0.499 0.000 1.019 273 F HN 0.404 nan 8.300 nan 0.000 0.489 274 Y N 0.674 120.916 120.300 -0.098 0.000 2.114 274 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 274 Y C 2.212 178.112 175.900 0.001 0.000 1.143 274 Y CA 2.248 60.325 58.100 -0.038 0.000 1.135 274 Y CB -0.641 37.816 38.460 -0.006 0.000 0.980 274 Y HN 0.089 nan 8.280 nan 0.000 0.499 275 I N -0.794 119.776 120.570 -0.001 0.000 2.208 275 I HA -0.315 3.855 4.170 0.000 0.000 0.245 275 I C 2.196 178.242 176.117 -0.118 0.000 1.097 275 I CA 1.535 62.763 61.300 -0.120 0.000 1.363 275 I CB -0.560 37.249 38.000 -0.319 0.000 1.051 275 I HN 0.264 nan 8.210 nan 0.000 0.413 276 F N 1.886 121.659 119.950 -0.294 0.000 2.250 276 F HA -0.227 4.300 4.527 0.000 0.000 0.301 276 F C 2.496 178.104 175.800 -0.318 0.000 1.077 276 F CA 1.834 59.690 58.000 -0.240 0.000 1.348 276 F CB -0.456 38.427 39.000 -0.196 0.000 1.040 276 F HN 0.119 nan 8.300 nan 0.000 0.509 277 T N -3.728 110.519 114.554 -0.511 0.000 3.145 277 T HA 0.145 4.495 4.350 0.000 0.000 0.255 277 T C -0.065 174.203 174.700 -0.719 0.000 1.039 277 T CA 0.180 61.887 62.100 -0.655 0.000 0.928 277 T CB -0.633 67.819 68.868 -0.694 0.000 1.029 277 T HN 0.395 nan 8.240 nan 0.000 0.554 278 H N 0.390 119.196 119.070 -0.440 0.000 3.064 278 H HA 0.340 4.896 4.556 0.000 0.000 0.232 278 H C -0.356 174.946 175.328 -0.043 0.000 1.308 278 H CA -0.797 55.071 56.048 -0.301 0.000 1.010 278 H CB -0.020 29.425 29.762 -0.528 0.000 2.408 278 H HN 0.378 nan 8.280 nan 0.000 0.599 279 Q N 0.254 120.060 119.800 0.010 0.000 2.333 279 Q HA 0.238 4.578 4.340 0.000 0.000 0.299 279 Q C 1.125 177.223 176.000 0.162 0.000 1.067 279 Q CA 1.301 57.165 55.803 0.101 0.000 0.943 279 Q CB 0.635 29.350 28.738 -0.038 0.000 1.233 279 Q HN 0.745 nan 8.270 nan 0.000 0.401 280 G N 1.225 110.175 108.800 0.252 0.000 2.267 280 G HA2 -0.370 3.590 3.960 0.000 0.000 0.257 280 G HA3 -0.370 3.590 3.960 0.000 0.000 0.257 280 G C 0.400 175.426 174.900 0.209 0.000 0.998 280 G CA 0.372 45.609 45.100 0.229 0.000 0.620 280 G HN 0.849 nan 8.290 nan 0.000 0.529 281 S N -0.042 115.830 115.700 0.286 0.000 2.598 281 S HA 0.385 4.855 4.470 0.000 0.000 0.256 281 S C 0.092 174.783 174.600 0.152 0.000 1.350 281 S CA 0.588 58.941 58.200 0.255 0.000 0.984 281 S CB 1.295 64.715 63.200 0.367 0.000 0.930 281 S HN 0.345 nan 8.310 nan 0.000 0.577 282 D N 1.121 121.585 120.400 0.106 0.000 2.563 282 D HA 0.376 5.016 4.640 0.000 0.000 0.222 282 D C -0.672 175.631 176.300 0.004 0.000 1.145 282 D CA -0.603 53.380 54.000 -0.027 0.000 1.001 282 D CB -0.997 39.793 40.800 -0.016 0.000 1.049 282 D HN 0.440 nan 8.370 nan 0.000 0.515 283 F N -0.194 119.822 119.950 0.109 0.000 2.541 283 F HA 0.893 5.420 4.527 0.000 0.000 0.331 283 F C 0.642 176.529 175.800 0.145 0.000 1.057 283 F CA -1.265 56.746 58.000 0.019 0.000 0.975 283 F CB 0.840 39.892 39.000 0.087 0.000 1.246 283 F HN 0.034 nan 8.300 nan 0.000 0.484 284 G N -0.432 108.564 108.800 0.326 0.000 2.820 284 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 284 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 284 G C -2.325 172.817 174.900 0.404 0.000 1.323 284 G CA -1.831 43.440 45.100 0.286 0.000 1.055 284 G HN 0.450 nan 8.290 nan 0.000 0.520 285 P HA -0.054 nan 4.420 nan 0.000 0.217 285 P C 1.745 179.158 177.300 0.188 0.000 1.150 285 P CA 0.728 63.958 63.100 0.216 0.000 0.832 285 P CB 0.224 31.971 31.700 0.079 0.000 0.787 286 I N -1.338 119.321 120.570 0.149 0.000 2.493 286 I HA -0.166 4.004 4.170 0.000 0.000 0.254 286 I C 2.365 178.608 176.117 0.211 0.000 1.160 286 I CA 0.612 61.972 61.300 0.101 0.000 1.445 286 I CB -1.859 36.171 38.000 0.050 0.000 1.086 286 I HN -0.133 nan 8.210 nan 0.000 0.433 287 F N 2.112 122.133 119.950 0.119 0.000 2.043 287 F HA -0.317 4.210 4.527 0.000 0.000 0.297 287 F C 2.533 178.402 175.800 0.115 0.000 1.118 287 F CA 2.291 60.361 58.000 0.117 0.000 1.202 287 F CB -0.462 38.662 39.000 0.207 0.000 0.965 287 F HN 0.087 nan 8.300 nan 0.000 0.482 288 M N -0.472 119.192 119.600 0.107 0.000 2.476 288 M HA 0.026 4.506 4.480 0.000 0.000 0.262 288 M C 1.830 178.229 176.300 0.164 0.000 1.111 288 M CA 1.405 56.718 55.300 0.021 0.000 1.127 288 M CB -0.886 31.823 32.600 0.181 0.000 1.376 288 M HN 0.069 nan 8.290 nan 0.000 0.465 289 T N 1.160 115.821 114.554 0.178 0.000 2.674 289 T HA -0.098 4.252 4.350 0.000 0.000 0.265 289 T C 1.766 176.573 174.700 0.178 0.000 1.039 289 T CA 1.723 63.944 62.100 0.202 0.000 1.150 289 T CB -0.245 68.648 68.868 0.042 0.000 0.864 289 T HN 0.253 nan 8.240 nan 0.000 0.427 290 I N 1.989 122.600 120.570 0.068 0.000 2.127 290 I HA -0.104 4.066 4.170 0.000 0.000 0.241 290 I C -0.275 175.889 176.117 0.079 0.000 1.075 290 I CA 1.300 62.613 61.300 0.021 0.000 1.334 290 I CB -2.586 35.398 38.000 -0.028 0.000 1.040 290 I HN 0.245 nan 8.210 nan 0.000 0.405 291 P HA -0.080 nan 4.420 nan 0.000 0.217 291 P C 1.595 179.026 177.300 0.219 0.000 1.151 291 P CA 1.852 65.038 63.100 0.142 0.000 0.828 291 P CB 0.079 31.833 31.700 0.090 0.000 0.788 292 A N -0.365 122.617 122.820 0.269 0.000 1.902 292 A HA -0.136 4.184 4.320 0.000 0.000 0.217 292 A C 1.948 179.523 177.584 -0.014 0.000 1.181 292 A CA 1.308 53.445 52.037 0.166 0.000 0.623 292 A CB -1.766 17.401 19.000 0.278 0.000 0.818 292 A HN 0.094 nan 8.150 nan 0.000 0.443 293 F N -2.044 117.912 119.950 0.011 0.000 2.780 293 F HA 0.116 4.643 4.527 0.000 0.000 0.299 293 F C 1.599 177.429 175.800 0.050 0.000 1.146 293 F CA 0.379 58.382 58.000 0.006 0.000 1.428 293 F CB -0.092 38.852 39.000 -0.093 0.000 1.115 293 F HN 0.379 nan 8.300 nan 0.000 0.583 294 F N 0.298 120.244 119.950 -0.007 0.000 2.317 294 F HA 0.194 4.721 4.527 0.000 0.000 0.293 294 F C 2.199 177.882 175.800 -0.194 0.000 1.085 294 F CA 0.909 58.877 58.000 -0.053 0.000 1.390 294 F CB -0.522 38.420 39.000 -0.096 0.000 1.077 294 F HN -0.141 nan 8.300 nan 0.000 0.517 295 A N 0.376 122.890 122.820 -0.510 0.000 2.172 295 A HA -0.117 4.203 4.320 0.000 0.000 0.216 295 A C 2.009 179.121 177.584 -0.787 0.000 1.154 295 A CA 1.062 52.457 52.037 -1.069 0.000 0.701 295 A CB -0.789 17.212 19.000 -1.665 0.000 0.789 295 A HN 0.472 nan 8.150 nan 0.000 0.465 296 K N -0.215 119.945 120.400 -0.401 0.000 2.432 296 K HA -0.054 4.266 4.320 0.000 0.000 0.196 296 K C 1.696 178.231 176.600 -0.108 0.000 1.038 296 K CA 1.258 57.452 56.287 -0.157 0.000 0.986 296 K CB -0.206 32.132 32.500 -0.271 0.000 0.782 296 K HN 0.683 nan 8.250 nan 0.000 0.485 297 T N -1.320 113.085 114.554 -0.248 0.000 3.113 297 T HA -0.087 4.263 4.350 0.000 0.000 0.263 297 T C 1.909 176.614 174.700 0.008 0.000 1.143 297 T CA 1.022 63.029 62.100 -0.155 0.000 1.090 297 T CB -0.263 68.455 68.868 -0.250 0.000 0.922 297 T HN 0.164 nan 8.240 nan 0.000 0.521 298 S N 2.085 117.781 115.700 -0.008 0.000 2.400 298 S HA -0.016 4.454 4.470 0.000 0.000 0.232 298 S C 2.261 176.843 174.600 -0.029 0.000 1.025 298 S CA 0.742 59.030 58.200 0.147 0.000 0.993 298 S CB -0.901 62.453 63.200 0.256 0.000 0.808 298 S HN 0.750 nan 8.310 nan 0.000 0.478 299 A N 0.719 123.580 122.820 0.068 0.000 2.248 299 A HA 0.358 4.678 4.320 0.000 0.000 0.210 299 A C 1.930 179.498 177.584 -0.026 0.000 1.174 299 A CA 0.992 53.047 52.037 0.029 0.000 0.750 299 A CB -0.573 18.529 19.000 0.169 0.000 0.780 299 A HN 1.358 nan 8.150 nan 0.000 0.478 300 V N -4.992 114.885 119.914 -0.061 0.000 3.283 300 V HA 0.103 4.223 4.120 0.000 0.000 0.265 300 V C 1.507 177.575 176.094 -0.044 0.000 1.672 300 V CA 0.598 62.870 62.300 -0.047 0.000 1.020 300 V CB -1.357 30.466 31.823 0.000 0.000 0.854 300 V HN 0.525 nan 8.190 nan 0.000 0.408 301 Y N 1.854 122.145 120.300 -0.014 0.000 2.439 301 Y HA 0.250 4.800 4.550 0.000 0.000 0.292 301 Y C 1.734 177.641 175.900 0.012 0.000 1.130 301 Y CA 1.652 59.748 58.100 -0.008 0.000 1.254 301 Y CB -1.431 37.010 38.460 -0.031 0.000 1.000 301 Y HN 0.347 nan 8.280 nan 0.000 0.554 302 N N 1.571 120.000 118.700 -0.452 0.000 2.062 302 N HA -0.058 4.682 4.740 0.000 0.000 0.191 302 N C -1.014 174.456 175.510 -0.067 0.000 1.042 302 N CA 1.580 54.477 53.050 -0.254 0.000 0.845 302 N CB -1.033 37.221 38.487 -0.389 0.000 1.024 302 N HN 0.206 nan 8.380 nan 0.000 0.424 303 P HA -0.128 nan 4.420 nan 0.000 0.220 303 P C 0.925 178.287 177.300 0.104 0.000 1.144 303 P CA 0.810 63.935 63.100 0.041 0.000 0.800 303 P CB 0.144 31.861 31.700 0.028 0.000 0.772 304 V N -0.769 119.198 119.914 0.088 0.000 2.346 304 V HA -0.187 3.933 4.120 0.000 0.000 0.244 304 V C 2.297 178.469 176.094 0.129 0.000 1.037 304 V CA 1.397 63.761 62.300 0.107 0.000 1.029 304 V CB -0.962 30.923 31.823 0.103 0.000 0.663 304 V HN 0.052 nan 8.190 nan 0.000 0.454 305 I N -0.736 119.921 120.570 0.145 0.000 2.118 305 I HA -0.324 3.846 4.170 0.000 0.000 0.241 305 I C 2.505 178.727 176.117 0.174 0.000 1.070 305 I CA 2.200 63.586 61.300 0.144 0.000 1.327 305 I CB -0.613 37.475 38.000 0.147 0.000 1.034 305 I HN 0.320 nan 8.210 nan 0.000 0.405 306 Y N 1.846 122.137 120.300 -0.015 0.000 2.081 306 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 306 Y C 2.389 178.325 175.900 0.060 0.000 1.163 306 Y CA 1.481 59.542 58.100 -0.065 0.000 1.135 306 Y CB -0.610 37.692 38.460 -0.263 0.000 0.970 306 Y HN 0.076 nan 8.280 nan 0.000 0.498 307 I N -0.353 120.326 120.570 0.180 0.000 2.916 307 I HA -0.285 3.885 4.170 0.000 0.000 0.267 307 I C 1.905 178.079 176.117 0.094 0.000 1.263 307 I CA 0.984 62.373 61.300 0.150 0.000 1.471 307 I CB -0.305 37.778 38.000 0.138 0.000 1.089 307 I HN 0.305 nan 8.210 nan 0.000 0.468 308 M N -1.159 118.501 119.600 0.100 0.000 2.379 308 M HA 0.175 4.655 4.480 0.000 0.000 0.265 308 M C 1.670 178.015 176.300 0.074 0.000 1.095 308 M CA 0.593 55.937 55.300 0.073 0.000 1.075 308 M CB 0.539 33.181 32.600 0.069 0.000 1.443 308 M HN 0.190 nan 8.290 nan 0.000 0.519 309 M N -0.709 118.952 119.600 0.101 0.000 2.308 309 M HA 0.172 4.652 4.480 0.000 0.000 0.269 309 M C 0.300 176.664 176.300 0.107 0.000 1.040 309 M CA 0.240 55.597 55.300 0.096 0.000 1.024 309 M CB 0.518 33.178 32.600 0.101 0.000 1.465 309 M HN 0.072 nan 8.290 nan 0.000 0.517 310 N N 1.556 120.329 118.700 0.122 0.000 2.696 310 N HA 0.094 4.834 4.740 0.000 0.000 0.246 310 N C 0.441 175.990 175.510 0.065 0.000 1.057 310 N CA 0.151 53.273 53.050 0.120 0.000 0.867 310 N CB 1.361 39.972 38.487 0.208 0.000 1.141 310 N HN -0.024 nan 8.380 nan 0.000 0.517 311 K N 2.480 122.907 120.400 0.045 0.000 2.052 311 K HA -0.277 4.043 4.320 0.000 0.000 0.215 311 K C 1.723 178.322 176.600 -0.002 0.000 1.053 311 K CA 2.022 58.319 56.287 0.015 0.000 0.934 311 K CB -0.104 32.406 32.500 0.016 0.000 0.717 311 K HN 0.617 nan 8.250 nan 0.000 0.450 312 Q N -1.045 118.768 119.800 0.021 0.000 2.002 312 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 312 Q C 2.079 178.061 176.000 -0.029 0.000 0.988 312 Q CA 2.213 58.024 55.803 0.014 0.000 0.843 312 Q CB -0.432 28.337 28.738 0.052 0.000 0.908 312 Q HN 0.429 nan 8.270 nan 0.000 0.420 313 F N 1.242 121.089 119.950 -0.172 0.000 2.095 313 F HA -0.231 4.296 4.527 0.000 0.000 0.298 313 F C 2.519 178.143 175.800 -0.295 0.000 1.104 313 F CA 2.119 59.916 58.000 -0.338 0.000 1.232 313 F CB -0.357 38.130 39.000 -0.855 0.000 0.987 313 F HN 0.051 nan 8.300 nan 0.000 0.475 314 R N 0.545 120.903 120.500 -0.238 0.000 2.097 314 R HA -0.252 4.088 4.340 0.000 0.000 0.236 314 R C 2.131 178.264 176.300 -0.278 0.000 1.135 314 R CA 2.422 58.378 56.100 -0.241 0.000 0.934 314 R CB -0.799 29.452 30.300 -0.082 0.000 0.846 314 R HN 0.471 nan 8.270 nan 0.000 0.431 315 N N -0.580 118.011 118.700 -0.181 0.000 2.120 315 N HA -0.177 4.563 4.740 0.000 0.000 0.188 315 N C 1.938 177.354 175.510 -0.157 0.000 1.024 315 N CA 1.404 54.375 53.050 -0.132 0.000 0.852 315 N CB -0.154 38.290 38.487 -0.071 0.000 1.003 315 N HN 0.345 nan 8.380 nan 0.000 0.424 316 C N 0.857 120.031 119.300 -0.211 0.000 2.422 316 C HA -0.083 4.377 4.460 0.000 0.000 0.279 316 C C 2.737 177.488 174.990 -0.398 0.000 1.305 316 C CA 0.384 59.310 59.018 -0.153 0.000 1.757 316 C CB -0.971 26.700 27.740 -0.115 0.000 1.962 316 C HN 0.520 nan 8.230 nan 0.000 0.499 317 M N 0.813 120.054 119.600 -0.599 0.000 2.067 317 M HA -0.135 4.345 4.480 0.000 0.000 0.260 317 M C 2.362 178.488 176.300 -0.290 0.000 1.069 317 M CA 2.046 57.013 55.300 -0.555 0.000 1.117 317 M CB -0.455 31.772 32.600 -0.622 0.000 1.334 317 M HN 0.259 nan 8.290 nan 0.000 0.407 318 V N 0.206 119.992 119.914 -0.214 0.000 2.392 318 V HA -0.247 3.873 4.120 0.000 0.000 0.249 318 V C 1.954 177.998 176.094 -0.084 0.000 1.059 318 V CA 2.752 64.977 62.300 -0.126 0.000 1.051 318 V CB -0.806 30.959 31.823 -0.097 0.000 0.658 318 V HN 0.693 nan 8.190 nan 0.000 0.455 319 T N 0.137 114.657 114.554 -0.058 0.000 2.708 319 T HA -0.177 4.173 4.350 0.000 0.000 0.266 319 T C 1.832 176.547 174.700 0.025 0.000 1.037 319 T CA 2.325 64.432 62.100 0.011 0.000 1.146 319 T CB -0.530 68.397 68.868 0.099 0.000 0.865 319 T HN 0.680 nan 8.240 nan 0.000 0.435 320 T N 2.359 116.916 114.554 0.004 0.000 2.746 320 T HA 0.057 4.407 4.350 0.000 0.000 0.267 320 T C 1.957 176.622 174.700 -0.059 0.000 1.039 320 T CA 0.853 62.955 62.100 0.002 0.000 1.142 320 T CB -0.392 68.421 68.868 -0.091 0.000 0.866 320 T HN 0.264 nan 8.240 nan 0.000 0.444 321 L N 0.307 121.473 121.223 -0.095 0.000 2.201 321 L HA 0.011 4.351 4.340 0.000 0.000 0.212 321 L C 1.581 178.416 176.870 -0.060 0.000 1.105 321 L CA 0.520 55.305 54.840 -0.092 0.000 0.775 321 L CB -0.370 41.630 42.059 -0.098 0.000 0.913 321 L HN 0.287 nan 8.230 nan 0.000 0.440 322 C N -0.656 118.617 119.300 -0.045 0.000 2.271 322 C HA 0.227 4.687 4.460 0.000 0.000 0.364 322 C C 1.798 176.777 174.990 -0.019 0.000 1.337 322 C CA -1.156 57.843 59.018 -0.031 0.000 1.753 322 C CB -2.166 25.558 27.740 -0.028 0.000 2.123 322 C HN 0.741 nan 8.230 nan 0.000 0.577 323 C N 0.826 120.115 119.300 -0.018 0.000 5.875 323 C HA -0.300 4.160 4.460 0.000 0.000 0.327 323 C C 2.625 177.619 174.990 0.007 0.000 2.430 323 C CA 1.504 60.519 59.018 -0.004 0.000 2.195 323 C CB -1.767 25.969 27.740 -0.006 0.000 3.235 323 C HN 0.701 nan 8.230 nan 0.000 0.265 324 G N 0.430 109.230 108.800 0.001 0.000 2.768 324 G HA2 0.021 3.981 3.960 0.000 0.000 0.181 324 G HA3 0.021 3.981 3.960 0.000 0.000 0.181 324 G C 1.016 175.913 174.900 -0.005 0.000 1.477 324 G CA 1.811 46.910 45.100 -0.001 0.000 0.826 324 G HN 0.853 nan 8.290 nan 0.000 0.600 325 K N -1.340 119.054 120.400 -0.011 0.000 3.233 325 K HA 0.185 4.505 4.320 0.000 0.000 0.241 325 K C 0.368 176.959 176.600 -0.015 0.000 1.172 325 K CA -0.202 56.075 56.287 -0.016 0.000 1.272 325 K CB 0.145 32.633 32.500 -0.021 0.000 1.914 325 K HN 0.186 nan 8.250 nan 0.000 0.454 326 N N 2.091 120.781 118.700 -0.017 0.000 2.705 326 N HA -0.110 4.630 4.740 0.000 0.000 0.255 326 N C -2.112 173.385 175.510 -0.020 0.000 1.008 326 N CA 0.587 53.627 53.050 -0.018 0.000 0.742 326 N CB -0.540 37.937 38.487 -0.017 0.000 0.906 326 N HN 0.332 nan 8.380 nan 0.000 0.541 327 P HA -0.151 nan 4.420 nan 0.000 0.223 327 P C 1.588 178.874 177.300 -0.025 0.000 1.151 327 P CA 0.371 63.456 63.100 -0.024 0.000 0.787 327 P CB 0.424 32.110 31.700 -0.023 0.000 0.788 328 L N -1.722 119.488 121.223 -0.021 0.000 4.677 328 L HA -0.370 3.970 4.340 0.000 0.000 0.053 328 L C 1.903 178.761 176.870 -0.019 0.000 3.241 328 L CA 2.519 57.348 54.840 -0.019 0.000 1.515 328 L CB -2.739 39.308 42.059 -0.020 0.000 2.946 328 L HN 0.360 nan 8.230 nan 0.000 0.845 329 G N 0.257 109.044 108.800 -0.021 0.000 2.572 329 G HA2 -0.372 3.588 3.960 0.000 0.000 0.547 329 G HA3 -0.372 3.588 3.960 0.000 0.000 0.547 329 G C 0.456 175.346 174.900 -0.016 0.000 1.354 329 G CA 1.080 46.168 45.100 -0.020 0.000 0.935 329 G HN 0.850 nan 8.290 nan 0.000 0.528 330 D N 0.816 121.206 120.400 -0.016 0.000 2.692 330 D HA 0.305 4.945 4.640 0.000 0.000 0.290 330 D C -0.096 176.196 176.300 -0.013 0.000 1.455 330 D CA 0.309 54.301 54.000 -0.012 0.000 0.796 330 D CB -0.277 40.518 40.800 -0.009 0.000 1.131 330 D HN 0.374 nan 8.370 nan 0.000 0.467 331 D N 1.188 121.578 120.400 -0.017 0.000 11.055 331 D HA -0.219 4.421 4.640 0.000 0.000 0.361 331 D C 1.322 177.614 176.300 -0.014 0.000 3.064 331 D CA 0.583 54.572 54.000 -0.017 0.000 2.586 331 D CB 0.526 41.316 40.800 -0.015 0.000 1.099 331 D HN 0.087 nan 8.370 nan 0.000 0.924 332 E N 1.099 121.291 120.200 -0.014 0.000 2.208 332 E HA -0.278 4.072 4.350 0.000 0.000 0.202 332 E C 1.489 178.087 176.600 -0.003 0.000 1.014 332 E CA 2.700 59.095 56.400 -0.008 0.000 0.819 332 E CB -0.233 29.466 29.700 -0.003 0.000 0.735 332 E HN 0.795 nan 8.360 nan 0.000 0.469 333 A N -1.713 121.105 122.820 -0.005 0.000 2.758 333 A HA -0.243 4.077 4.320 0.000 0.000 0.221 333 A C 1.930 179.513 177.584 -0.001 0.000 0.680 333 A CA 1.631 53.666 52.037 -0.003 0.000 1.457 333 A CB -1.920 17.079 19.000 -0.001 0.000 1.235 333 A HN 0.385 nan 8.150 nan 0.000 0.682 334 S N -0.535 115.165 115.700 0.001 0.000 2.566 334 S HA 0.436 4.906 4.470 0.000 0.000 0.166 334 S C 1.103 175.704 174.600 0.002 0.000 0.811 334 S CA 1.046 59.248 58.200 0.003 0.000 0.940 334 S CB -0.356 62.848 63.200 0.007 0.000 0.768 334 S HN 1.497 nan 8.310 nan 0.000 0.534 335 T N 0.184 114.742 114.554 0.007 0.000 2.897 335 T HA 0.681 5.031 4.350 0.000 0.000 0.278 335 T C 0.501 175.203 174.700 0.004 0.000 0.981 335 T CA 0.118 62.222 62.100 0.006 0.000 0.973 335 T CB 1.489 70.365 68.868 0.014 0.000 1.092 335 T HN 0.576 nan 8.240 nan 0.000 0.543 336 T N -2.398 112.154 114.554 -0.002 0.000 3.442 336 T HA 0.463 4.813 4.350 0.000 0.000 0.135 336 T C 0.938 175.625 174.700 -0.022 0.000 0.806 336 T CA 0.781 62.876 62.100 -0.008 0.000 0.810 336 T CB -1.059 67.796 68.868 -0.021 0.000 1.131 336 T HN 2.263 nan 8.240 nan 0.000 0.264 337 V N 0.704 120.581 119.914 -0.062 0.000 3.859 337 V HA 0.073 4.193 4.120 0.000 0.000 0.548 337 V C -0.236 175.680 176.094 -0.298 0.000 0.687 337 V CA 0.574 62.801 62.300 -0.122 0.000 2.116 337 V CB -1.674 30.103 31.823 -0.078 0.000 2.502 337 V HN 1.798 nan 8.190 nan 0.000 0.523 338 S N -0.741 114.699 115.700 -0.435 0.000 3.241 338 S HA 0.429 4.899 4.470 0.000 0.000 0.305 338 S C 0.288 174.629 174.600 -0.432 0.000 1.234 338 S CA -0.009 57.592 58.200 -0.998 0.000 1.238 338 S CB 0.649 63.356 63.200 -0.821 0.000 1.504 338 S HN 1.365 nan 8.310 nan 0.000 0.508 339 K N 0.795 121.032 120.400 -0.272 0.000 2.167 339 K HA 0.190 4.510 4.320 0.000 0.000 0.203 339 K C 1.466 178.020 176.600 -0.077 0.000 1.052 339 K CA 2.075 58.312 56.287 -0.083 0.000 0.956 339 K CB -0.057 32.439 32.500 -0.008 0.000 0.735 339 K HN 0.539 nan 8.250 nan 0.000 0.451 340 T N -1.658 112.839 114.554 -0.094 0.000 3.764 340 T HA -0.035 4.315 4.350 0.000 0.000 0.300 340 T C 0.842 175.499 174.700 -0.072 0.000 0.943 340 T CA 0.409 62.470 62.100 -0.065 0.000 1.151 340 T CB -0.474 68.371 68.868 -0.039 0.000 1.116 340 T HN 0.342 nan 8.240 nan 0.000 0.483 341 E N 0.875 121.029 120.200 -0.077 0.000 2.041 341 E HA -0.237 4.113 4.350 0.000 0.000 0.227 341 E C 1.574 178.130 176.600 -0.073 0.000 1.039 341 E CA 2.334 58.693 56.400 -0.069 0.000 0.904 341 E CB -1.088 28.568 29.700 -0.073 0.000 0.808 341 E HN 0.400 nan 8.360 nan 0.000 0.510 342 T N -0.847 113.647 114.554 -0.099 0.000 3.163 342 T HA 0.121 4.471 4.350 0.000 0.000 0.252 342 T C 1.436 176.082 174.700 -0.090 0.000 1.056 342 T CA 0.574 62.623 62.100 -0.085 0.000 0.947 342 T CB -0.374 68.445 68.868 -0.083 0.000 1.016 342 T HN 0.274 nan 8.240 nan 0.000 0.554 343 S N 1.622 117.260 115.700 -0.103 0.000 2.465 343 S HA -0.100 4.370 4.470 0.000 0.000 0.241 343 S C 1.109 175.679 174.600 -0.050 0.000 1.000 343 S CA 0.330 58.478 58.200 -0.087 0.000 0.964 343 S CB -0.570 62.582 63.200 -0.081 0.000 0.763 343 S HN 0.866 nan 8.310 nan 0.000 0.512 344 Q N 2.040 121.814 119.800 -0.042 0.000 2.436 344 Q HA 0.038 4.378 4.340 0.000 0.000 0.326 344 Q C 0.225 176.213 176.000 -0.020 0.000 1.079 344 Q CA 0.060 55.846 55.803 -0.027 0.000 1.049 344 Q CB -0.275 28.448 28.738 -0.025 0.000 1.047 344 Q HN 0.317 nan 8.270 nan 0.000 0.386 345 V N -0.336 119.571 119.914 -0.012 0.000 2.785 345 V HA 0.756 4.876 4.120 0.000 0.000 0.300 345 V C 0.224 176.316 176.094 -0.003 0.000 1.062 345 V CA -0.112 62.185 62.300 -0.005 0.000 1.029 345 V CB 1.305 33.129 31.823 0.002 0.000 1.024 345 V HN 0.910 nan 8.190 nan 0.000 0.477 346 A N 2.813 125.633 122.820 0.001 0.000 3.339 346 A HA 0.610 4.930 4.320 0.000 0.000 0.219 346 A C -1.106 176.480 177.584 0.005 0.000 0.974 346 A CA -0.408 51.630 52.037 0.001 0.000 1.050 346 A CB -0.871 18.128 19.000 -0.001 0.000 1.271 346 A HN 0.874 nan 8.150 nan 0.000 0.565 347 P HA 0.415 nan 4.420 nan 0.000 0.199 347 P C 0.770 178.076 177.300 0.009 0.000 1.146 347 P CA 1.466 64.572 63.100 0.011 0.000 0.905 347 P CB 0.285 31.994 31.700 0.015 0.000 0.737 348 A N 0.000 122.826 122.820 0.009 0.000 2.254 348 A HA 0.000 4.320 4.320 0.000 0.000 0.244 348 A CA 0.000 52.042 52.037 0.008 0.000 0.836 348 A CB 0.000 19.005 19.000 0.009 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486