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 3oax_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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 N N 0.161 118.838 118.700 -0.038 0.000 2.300 2 N HA 0.088 4.772 4.740 -0.093 0.000 0.179 2 N C 0.817 176.240 175.510 -0.146 0.000 1.016 2 N CA 1.098 54.091 53.050 -0.095 0.000 0.876 2 N CB 0.782 39.216 38.487 -0.088 0.000 0.979 2 N HN 0.811 nan 8.380 nan 0.000 0.432 3 G N -0.960 107.767 108.800 -0.122 0.000 3.140 3 G HA2 0.523 4.427 3.960 -0.093 0.000 0.271 3 G HA3 0.523 4.427 3.960 -0.093 0.000 0.271 3 G C -1.247 173.499 174.900 -0.256 0.000 1.370 3 G CA -0.212 44.718 45.100 -0.283 0.000 1.014 3 G HN -0.076 nan 8.290 nan 0.000 0.541 4 T N 0.690 115.034 114.554 -0.350 0.000 2.847 4 T HA 0.425 4.719 4.350 -0.093 0.000 0.291 4 T C -0.575 174.020 174.700 -0.175 0.000 0.998 4 T CA -0.352 61.667 62.100 -0.135 0.000 0.967 4 T CB 1.661 70.557 68.868 0.047 0.000 0.954 4 T HN 0.482 nan 8.240 nan 0.000 0.441 5 E N 2.015 122.163 120.200 -0.087 0.000 2.266 5 E HA 0.630 4.924 4.350 -0.093 0.000 0.277 5 E C 0.000 176.374 176.600 -0.377 0.000 1.018 5 E CA -0.543 55.811 56.400 -0.077 0.000 0.840 5 E CB 1.003 30.790 29.700 0.144 0.000 1.082 5 E HN 0.764 nan 8.360 nan 0.000 0.395 6 G N 2.291 110.508 108.800 -0.972 0.000 2.816 6 G HA2 0.351 4.255 3.960 -0.093 0.000 0.288 6 G HA3 0.351 4.255 3.960 -0.093 0.000 0.288 6 G C -2.128 172.395 174.900 -0.627 0.000 1.334 6 G CA -1.037 43.253 45.100 -1.351 0.000 0.978 6 G HN 0.452 nan 8.290 nan 0.000 0.493 7 P HA -0.013 nan 4.420 nan 0.000 0.236 7 P C 0.531 177.812 177.300 -0.032 0.000 1.177 7 P CA 0.867 63.930 63.100 -0.061 0.000 0.773 7 P CB 0.581 32.303 31.700 0.038 0.000 0.878 8 N N -1.707 117.008 118.700 0.025 0.000 2.210 8 N HA 0.128 4.813 4.740 -0.093 0.000 0.203 8 N C 0.006 175.782 175.510 0.444 0.000 1.175 8 N CA -0.154 53.078 53.050 0.304 0.000 0.894 8 N CB 0.630 39.482 38.487 0.608 0.000 1.041 8 N HN 0.025 nan 8.380 nan 0.000 0.506 9 F N -2.064 118.003 119.950 0.195 0.000 2.950 9 F HA 0.517 4.988 4.527 -0.093 0.000 0.327 9 F C -1.619 174.290 175.800 0.182 0.000 1.197 9 F CA -1.229 56.846 58.000 0.126 0.000 0.954 9 F CB 0.974 39.973 39.000 -0.002 0.000 1.442 9 F HN -0.254 nan 8.300 nan 0.000 0.509 10 Y N 1.311 121.744 120.300 0.221 0.000 2.412 10 Y HA 0.548 5.043 4.550 -0.093 0.000 0.339 10 Y C -1.706 174.283 175.900 0.148 0.000 1.151 10 Y CA -1.097 57.077 58.100 0.123 0.000 1.355 10 Y CB 0.831 39.326 38.460 0.059 0.000 1.120 10 Y HN 0.617 nan 8.280 nan 0.000 0.529 11 V N 7.394 127.294 119.914 -0.024 0.000 2.521 11 V HA 0.198 4.262 4.120 -0.093 0.000 0.286 11 V C -1.726 174.277 176.094 -0.151 0.000 1.034 11 V CA -1.167 61.133 62.300 0.001 0.000 1.045 11 V CB 0.908 32.814 31.823 0.139 0.000 0.974 11 V HN 0.600 nan 8.190 nan 0.000 0.480 12 P HA 0.188 nan 4.420 nan 0.000 0.228 12 P C -0.775 176.607 177.300 0.137 0.000 1.748 12 P CA 0.237 63.370 63.100 0.054 0.000 0.909 12 P CB -0.341 31.562 31.700 0.339 0.000 1.882 13 F N -0.031 119.868 119.950 -0.085 0.000 2.608 13 F HA 0.381 4.852 4.527 -0.093 0.000 0.309 13 F C -0.179 175.597 175.800 -0.039 0.000 1.103 13 F CA -0.791 57.203 58.000 -0.009 0.000 0.954 13 F CB 2.148 41.220 39.000 0.120 0.000 1.267 13 F HN -0.259 nan 8.300 nan 0.000 0.444 14 S N 2.780 118.226 115.700 -0.422 0.000 2.565 14 S HA 0.160 4.575 4.470 -0.093 0.000 0.276 14 S C 0.214 174.762 174.600 -0.086 0.000 1.326 14 S CA -0.217 57.834 58.200 -0.248 0.000 1.045 14 S CB 0.420 63.432 63.200 -0.313 0.000 0.918 14 S HN 0.685 nan 8.310 nan 0.000 0.505 15 N N 2.629 121.316 118.700 -0.021 0.000 2.376 15 N HA 0.178 4.862 4.740 -0.093 0.000 0.249 15 N C 1.122 176.623 175.510 -0.014 0.000 1.140 15 N CA -0.089 52.971 53.050 0.017 0.000 0.870 15 N CB -0.001 38.499 38.487 0.022 0.000 1.124 15 N HN 0.698 nan 8.380 nan 0.000 0.505 16 K N -0.861 119.514 120.400 -0.042 0.000 2.057 16 K HA -0.087 4.177 4.320 -0.093 0.000 0.207 16 K C 1.241 177.829 176.600 -0.021 0.000 1.049 16 K CA 1.666 57.929 56.287 -0.039 0.000 0.931 16 K CB -0.020 32.444 32.500 -0.061 0.000 0.714 16 K HN 0.311 nan 8.250 nan 0.000 0.440 17 T N -2.830 111.720 114.554 -0.007 0.000 3.148 17 T HA 0.145 4.439 4.350 -0.093 0.000 0.253 17 T C 1.103 175.796 174.700 -0.011 0.000 1.134 17 T CA 0.471 62.573 62.100 0.004 0.000 1.051 17 T CB 0.067 68.957 68.868 0.036 0.000 0.959 17 T HN 0.390 nan 8.240 nan 0.000 0.525 18 G N 0.485 109.272 108.800 -0.021 0.000 2.203 18 G HA2 -0.273 3.631 3.960 -0.093 0.000 0.263 18 G HA3 -0.273 3.631 3.960 -0.093 0.000 0.263 18 G C 0.708 175.547 174.900 -0.102 0.000 1.012 18 G CA 0.359 45.432 45.100 -0.045 0.000 0.749 18 G HN 0.773 nan 8.290 nan 0.000 0.512 19 V N -0.410 119.417 119.914 -0.145 0.000 3.590 19 V HA 0.291 4.355 4.120 -0.093 0.000 0.265 19 V C 1.560 177.202 176.094 -0.752 0.000 1.239 19 V CA 0.832 62.928 62.300 -0.340 0.000 1.117 19 V CB 0.369 32.028 31.823 -0.274 0.000 0.818 19 V HN 0.293 nan 8.190 nan 0.000 0.451 20 V N 3.401 123.014 119.914 -0.501 0.000 2.655 20 V HA 0.290 4.355 4.120 -0.093 0.000 0.300 20 V C 0.420 176.334 176.094 -0.299 0.000 1.044 20 V CA 0.289 62.298 62.300 -0.485 0.000 1.095 20 V CB 0.589 32.419 31.823 0.010 0.000 0.952 20 V HN 0.478 nan 8.190 nan 0.000 0.485 21 R N 2.576 122.966 120.500 -0.184 0.000 2.837 21 R HA 0.463 4.747 4.340 -0.093 0.000 0.271 21 R C -0.474 175.665 176.300 -0.268 0.000 0.993 21 R CA -0.734 55.275 56.100 -0.153 0.000 0.931 21 R CB 1.806 32.017 30.300 -0.148 0.000 1.206 21 R HN 0.628 nan 8.270 nan 0.000 0.474 22 S N 2.401 117.852 115.700 -0.415 0.000 2.537 22 S HA 0.065 4.479 4.470 -0.093 0.000 0.286 22 S C -1.292 172.952 174.600 -0.594 0.000 1.299 22 S CA -1.082 56.591 58.200 -0.878 0.000 1.067 22 S CB 0.442 63.362 63.200 -0.467 0.000 0.864 22 S HN 0.399 nan 8.310 nan 0.000 0.494 23 P HA 0.022 nan 4.420 nan 0.000 0.239 23 P C 0.135 177.316 177.300 -0.198 0.000 1.184 23 P CA 0.654 63.511 63.100 -0.405 0.000 0.760 23 P CB -0.118 31.322 31.700 -0.435 0.000 0.884 24 F N -0.502 119.476 119.950 0.047 0.000 2.682 24 F HA 0.302 4.773 4.527 -0.093 0.000 0.308 24 F C 1.796 177.701 175.800 0.175 0.000 1.093 24 F CA 0.042 58.172 58.000 0.216 0.000 1.244 24 F CB 0.238 39.324 39.000 0.143 0.000 1.052 24 F HN -0.097 nan 8.300 nan 0.000 0.573 25 E N -0.406 119.822 120.200 0.046 0.000 2.568 25 E HA 0.549 4.843 4.350 -0.093 0.000 0.220 25 E C 0.149 176.422 176.600 -0.544 0.000 0.869 25 E CA 0.062 56.400 56.400 -0.103 0.000 1.268 25 E CB 1.127 30.798 29.700 -0.049 0.000 1.252 25 E HN 0.090 nan 8.360 nan 0.000 0.606 26 A N 1.153 123.378 122.820 -0.992 0.000 2.608 26 A HA 0.546 4.810 4.320 -0.093 0.000 0.292 26 A C -2.935 174.002 177.584 -1.077 0.000 1.066 26 A CA -1.399 49.993 52.037 -1.075 0.000 0.676 26 A CB 0.833 19.568 19.000 -0.442 0.000 1.277 26 A HN -0.207 nan 8.150 nan 0.000 0.413 27 P HA 0.094 nan 4.420 nan 0.000 0.267 27 P C -0.298 176.662 177.300 -0.567 0.000 1.201 27 P CA 0.367 63.126 63.100 -0.568 0.000 0.775 27 P CB 0.410 31.761 31.700 -0.581 0.000 0.854 28 Q N 1.045 120.355 119.800 -0.816 0.000 2.186 28 Q HA 0.101 4.385 4.340 -0.093 0.000 0.241 28 Q C 0.652 176.144 176.000 -0.848 0.000 0.849 28 Q CA -0.116 55.204 55.803 -0.805 0.000 1.053 28 Q CB -0.020 28.420 28.738 -0.496 0.000 1.146 28 Q HN 0.530 nan 8.270 nan 0.000 0.475 29 Y N 0.098 120.069 120.300 -0.549 0.000 2.298 29 Y HA -0.286 4.208 4.550 -0.093 0.000 0.287 29 Y C 2.048 177.802 175.900 -0.243 0.000 1.164 29 Y CA 1.296 59.173 58.100 -0.372 0.000 1.229 29 Y CB -1.022 37.269 38.460 -0.282 0.000 0.977 29 Y HN 0.384 nan 8.280 nan 0.000 0.538 30 Y N -2.116 118.131 120.300 -0.089 0.000 2.569 30 Y HA -0.022 4.472 4.550 -0.093 0.000 0.293 30 Y C 1.511 177.168 175.900 -0.405 0.000 1.144 30 Y CA 0.553 58.534 58.100 -0.199 0.000 1.321 30 Y CB -1.204 37.108 38.460 -0.247 0.000 0.982 30 Y HN 0.098 nan 8.280 nan 0.000 0.558 31 L N 0.071 120.840 121.223 -0.756 0.000 2.375 31 L HA 0.431 4.715 4.340 -0.093 0.000 0.215 31 L C 0.934 177.676 176.870 -0.214 0.000 1.108 31 L CA 0.364 54.846 54.840 -0.597 0.000 0.830 31 L CB -0.089 41.667 42.059 -0.506 0.000 0.959 31 L HN 0.372 nan 8.230 nan 0.000 0.457 32 A N -1.080 121.696 122.820 -0.072 0.000 2.567 32 A HA 0.421 4.686 4.320 -0.093 0.000 0.291 32 A C -1.127 176.499 177.584 0.069 0.000 1.048 32 A CA -0.803 51.209 52.037 -0.042 0.000 0.661 32 A CB 0.740 19.611 19.000 -0.215 0.000 1.288 32 A HN -0.099 nan 8.150 nan 0.000 0.424 33 E N 0.792 120.964 120.200 -0.047 0.000 2.452 33 E HA 0.115 4.409 4.350 -0.093 0.000 0.261 33 E C -1.740 174.853 176.600 -0.010 0.000 0.987 33 E CA -1.401 54.985 56.400 -0.023 0.000 0.926 33 E CB 0.215 29.908 29.700 -0.011 0.000 0.934 33 E HN 0.269 nan 8.360 nan 0.000 0.452 34 P HA -0.148 nan 4.420 nan 0.000 0.219 34 P C 1.296 178.654 177.300 0.098 0.000 1.146 34 P CA 1.159 64.280 63.100 0.036 0.000 0.808 34 P CB -0.070 31.370 31.700 -0.434 0.000 0.779 35 W N 0.121 121.444 121.300 0.039 0.000 2.465 35 W HA -0.070 4.534 4.660 -0.093 0.000 0.268 35 W C 1.093 177.625 176.519 0.022 0.000 1.242 35 W CA 0.629 57.980 57.345 0.009 0.000 1.248 35 W CB -1.336 28.110 29.460 -0.023 0.000 1.118 35 W HN 0.101 nan 8.180 nan 0.000 0.587 36 Q N 0.126 119.369 119.800 -0.927 0.000 2.172 36 Q HA -0.116 4.168 4.340 -0.093 0.000 0.200 36 Q C 2.048 177.733 176.000 -0.526 0.000 0.964 36 Q CA 1.555 56.727 55.803 -1.051 0.000 0.855 36 Q CB -0.667 27.356 28.738 -1.193 0.000 0.918 36 Q HN 0.253 nan 8.270 nan 0.000 0.444 37 F N 0.562 120.329 119.950 -0.304 0.000 2.234 37 F HA -0.103 4.368 4.527 -0.093 0.000 0.299 37 F C 2.494 178.215 175.800 -0.132 0.000 1.087 37 F CA 0.800 58.685 58.000 -0.192 0.000 1.340 37 F CB -0.152 38.812 39.000 -0.061 0.000 1.031 37 F HN -0.071 nan 8.300 nan 0.000 0.500 38 S N -0.296 115.463 115.700 0.098 0.000 2.383 38 S HA -0.195 4.219 4.470 -0.093 0.000 0.227 38 S C 2.020 176.650 174.600 0.049 0.000 1.026 38 S CA 1.032 59.274 58.200 0.070 0.000 0.981 38 S CB -0.269 62.992 63.200 0.101 0.000 0.818 38 S HN 0.217 nan 8.310 nan 0.000 0.472 39 M N 1.297 120.905 119.600 0.013 0.000 2.132 39 M HA 0.083 4.507 4.480 -0.093 0.000 0.263 39 M C 1.659 177.935 176.300 -0.041 0.000 1.065 39 M CA 1.377 56.684 55.300 0.011 0.000 1.122 39 M CB -0.533 32.044 32.600 -0.037 0.000 1.365 39 M HN 0.242 nan 8.290 nan 0.000 0.411 40 L N -1.220 119.898 121.223 -0.174 0.000 2.093 40 L HA -0.139 4.145 4.340 -0.093 0.000 0.208 40 L C 2.470 179.387 176.870 0.078 0.000 1.085 40 L CA 1.113 55.823 54.840 -0.217 0.000 0.755 40 L CB -1.110 40.619 42.059 -0.550 0.000 0.904 40 L HN 0.333 nan 8.230 nan 0.000 0.435 41 A N 0.166 123.023 122.820 0.061 0.000 1.898 41 A HA -0.133 4.131 4.320 -0.093 0.000 0.216 41 A C 2.552 180.223 177.584 0.146 0.000 1.181 41 A CA 1.635 53.734 52.037 0.104 0.000 0.620 41 A CB -0.617 18.409 19.000 0.043 0.000 0.819 41 A HN 0.387 nan 8.150 nan 0.000 0.442 42 A N -1.264 121.636 122.820 0.134 0.000 1.877 42 A HA -0.132 4.132 4.320 -0.093 0.000 0.216 42 A C 2.140 179.878 177.584 0.255 0.000 1.186 42 A CA 1.737 53.880 52.037 0.176 0.000 0.620 42 A CB -0.934 18.150 19.000 0.140 0.000 0.822 42 A HN 0.745 nan 8.150 nan 0.000 0.443 43 Y N 0.118 120.472 120.300 0.090 0.000 2.114 43 Y HA -0.273 4.221 4.550 -0.093 0.000 0.282 43 Y C 2.287 178.225 175.900 0.064 0.000 1.165 43 Y CA 2.336 60.480 58.100 0.075 0.000 1.148 43 Y CB -0.272 38.221 38.460 0.055 0.000 0.972 43 Y HN 0.234 nan 8.280 nan 0.000 0.504 44 M N -1.079 118.565 119.600 0.073 0.000 2.175 44 M HA -0.159 4.265 4.480 -0.093 0.000 0.264 44 M C 2.160 178.444 176.300 -0.027 0.000 1.063 44 M CA 1.216 56.450 55.300 -0.109 0.000 1.119 44 M CB -1.745 30.868 32.600 0.022 0.000 1.377 44 M HN 0.442 nan 8.290 nan 0.000 0.415 45 F N 1.397 121.323 119.950 -0.041 0.000 2.095 45 F HA -0.199 4.272 4.527 -0.093 0.000 0.298 45 F C 2.040 177.820 175.800 -0.034 0.000 1.104 45 F CA 1.597 59.587 58.000 -0.017 0.000 1.232 45 F CB -0.490 38.518 39.000 0.013 0.000 0.987 45 F HN 0.017 nan 8.300 nan 0.000 0.475 46 L N -0.444 120.739 121.223 -0.066 0.000 2.046 46 L HA -0.242 4.042 4.340 -0.093 0.000 0.208 46 L C 2.589 179.332 176.870 -0.212 0.000 1.077 46 L CA 1.104 55.844 54.840 -0.166 0.000 0.747 46 L CB -0.804 41.241 42.059 -0.024 0.000 0.896 46 L HN 0.228 nan 8.230 nan 0.000 0.432 47 L N -0.347 120.722 121.223 -0.256 0.000 2.012 47 L HA -0.269 4.015 4.340 -0.093 0.000 0.210 47 L C 2.523 179.343 176.870 -0.084 0.000 1.073 47 L CA 1.537 56.244 54.840 -0.223 0.000 0.748 47 L CB -0.357 41.449 42.059 -0.422 0.000 0.891 47 L HN 0.231 nan 8.230 nan 0.000 0.431 48 I N -0.857 119.652 120.570 -0.102 0.000 2.179 48 I HA -0.322 3.792 4.170 -0.093 0.000 0.242 48 I C 2.354 178.382 176.117 -0.149 0.000 1.088 48 I CA 1.173 62.410 61.300 -0.106 0.000 1.357 48 I CB -0.201 37.710 38.000 -0.148 0.000 1.051 48 I HN 0.296 nan 8.210 nan 0.000 0.409 49 M N -0.303 119.131 119.600 -0.276 0.000 2.632 49 M HA -0.072 4.352 4.480 -0.093 0.000 0.256 49 M C 2.025 178.259 176.300 -0.110 0.000 1.080 49 M CA 1.346 56.505 55.300 -0.235 0.000 1.084 49 M CB -0.736 31.574 32.600 -0.482 0.000 1.439 49 M HN 0.352 nan 8.290 nan 0.000 0.509 50 L N -1.345 119.824 121.223 -0.089 0.000 2.435 50 L HA 0.180 4.464 4.340 -0.093 0.000 0.195 50 L C 2.206 179.066 176.870 -0.017 0.000 1.072 50 L CA 0.563 55.373 54.840 -0.050 0.000 0.833 50 L CB -0.544 41.485 42.059 -0.049 0.000 1.081 50 L HN 0.275 nan 8.230 nan 0.000 0.485 51 G N -0.088 108.711 108.800 -0.001 0.000 2.462 51 G HA2 -0.344 3.560 3.960 -0.093 0.000 0.220 51 G HA3 -0.344 3.560 3.960 -0.093 0.000 0.220 51 G C 1.345 176.288 174.900 0.071 0.000 1.121 51 G CA 0.772 45.884 45.100 0.019 0.000 0.758 51 G HN 0.363 nan 8.290 nan 0.000 0.559 52 F N 3.189 123.087 119.950 -0.087 0.000 2.039 52 F HA 0.049 4.520 4.527 -0.093 0.000 0.294 52 F C 0.201 176.050 175.800 0.082 0.000 1.130 52 F CA 0.831 58.823 58.000 -0.012 0.000 1.189 52 F CB -1.176 37.789 39.000 -0.058 0.000 0.983 52 F HN 0.087 nan 8.300 nan 0.000 0.471 53 P HA -0.220 nan 4.420 nan 0.000 0.215 53 P C 2.395 179.596 177.300 -0.165 0.000 1.157 53 P CA 1.978 64.810 63.100 -0.446 0.000 0.868 53 P CB -0.260 31.277 31.700 -0.272 0.000 0.788 54 I N -0.681 119.847 120.570 -0.070 0.000 2.454 54 I HA -0.180 3.934 4.170 -0.093 0.000 0.254 54 I C 2.021 178.156 176.117 0.031 0.000 1.156 54 I CA 1.194 62.491 61.300 -0.006 0.000 1.433 54 I CB -0.175 37.832 38.000 0.011 0.000 1.082 54 I HN -0.113 nan 8.210 nan 0.000 0.432 55 N N 0.094 118.818 118.700 0.041 0.000 2.251 55 N HA -0.136 4.548 4.740 -0.093 0.000 0.181 55 N C 1.771 177.339 175.510 0.096 0.000 1.019 55 N CA 0.990 54.082 53.050 0.070 0.000 0.862 55 N CB -0.253 38.284 38.487 0.084 0.000 0.992 55 N HN 0.282 nan 8.380 nan 0.000 0.429 56 F N 2.771 122.699 119.950 -0.038 0.000 2.102 56 F HA -0.089 4.382 4.527 -0.093 0.000 0.298 56 F C 2.244 178.045 175.800 0.003 0.000 1.105 56 F CA 0.824 58.809 58.000 -0.026 0.000 1.239 56 F CB -0.417 38.481 39.000 -0.171 0.000 0.991 56 F HN -0.053 nan 8.300 nan 0.000 0.474 57 L N 0.019 121.256 121.223 0.023 0.000 2.043 57 L HA -0.241 4.044 4.340 -0.093 0.000 0.212 57 L C 2.055 178.941 176.870 0.026 0.000 1.075 57 L CA 2.548 57.374 54.840 -0.023 0.000 0.752 57 L CB -1.427 40.623 42.059 -0.015 0.000 0.891 57 L HN 0.229 nan 8.230 nan 0.000 0.432 58 T N 0.600 115.214 114.554 0.099 0.000 2.746 58 T HA -0.189 4.105 4.350 -0.093 0.000 0.267 58 T C 1.840 176.613 174.700 0.122 0.000 1.039 58 T CA 1.482 63.725 62.100 0.239 0.000 1.142 58 T CB -0.268 68.698 68.868 0.162 0.000 0.866 58 T HN 0.296 nan 8.240 nan 0.000 0.444 59 L N 0.183 121.384 121.223 -0.036 0.000 2.027 59 L HA -0.005 4.279 4.340 -0.093 0.000 0.206 59 L C 2.136 178.903 176.870 -0.171 0.000 1.074 59 L CA 1.702 56.468 54.840 -0.124 0.000 0.745 59 L CB -0.868 41.058 42.059 -0.221 0.000 0.898 59 L HN 0.256 nan 8.230 nan 0.000 0.433 60 Y N -0.829 119.206 120.300 -0.442 0.000 2.200 60 Y HA -0.172 4.322 4.550 -0.093 0.000 0.290 60 Y C 2.344 178.114 175.900 -0.217 0.000 1.137 60 Y CA 1.986 59.857 58.100 -0.381 0.000 1.163 60 Y CB -0.318 37.863 38.460 -0.464 0.000 0.988 60 Y HN 0.021 nan 8.280 nan 0.000 0.518 61 V N -0.637 119.301 119.914 0.040 0.000 2.343 61 V HA -0.318 3.746 4.120 -0.093 0.000 0.247 61 V C 2.231 178.199 176.094 -0.210 0.000 1.051 61 V CA 2.353 64.544 62.300 -0.182 0.000 1.036 61 V CB -1.028 30.607 31.823 -0.314 0.000 0.654 61 V HN 0.454 nan 8.190 nan 0.000 0.451 62 T N 0.010 114.557 114.554 -0.011 0.000 2.643 62 T HA -0.176 4.118 4.350 -0.093 0.000 0.264 62 T C 1.975 176.639 174.700 -0.059 0.000 1.045 62 T CA 1.816 63.922 62.100 0.011 0.000 1.155 62 T CB -0.322 68.561 68.868 0.026 0.000 0.863 62 T HN 0.256 nan 8.240 nan 0.000 0.420 63 V N 1.751 121.598 119.914 -0.111 0.000 2.324 63 V HA -0.216 3.848 4.120 -0.093 0.000 0.250 63 V C 2.593 178.616 176.094 -0.119 0.000 1.060 63 V CA 1.852 64.073 62.300 -0.131 0.000 1.042 63 V CB -0.661 31.050 31.823 -0.186 0.000 0.650 63 V HN 0.525 nan 8.190 nan 0.000 0.450 64 Q N -0.808 118.903 119.800 -0.149 0.000 2.369 64 Q HA -0.099 4.185 4.340 -0.093 0.000 0.206 64 Q C 0.370 176.506 176.000 0.227 0.000 0.963 64 Q CA 0.796 56.580 55.803 -0.032 0.000 0.894 64 Q CB 0.109 28.813 28.738 -0.056 0.000 0.965 64 Q HN 0.738 nan 8.270 nan 0.000 0.475 65 H N 0.235 119.257 119.070 -0.080 0.000 2.718 65 H HA 0.134 4.634 4.556 -0.093 0.000 0.295 65 H C 0.237 175.539 175.328 -0.044 0.000 1.051 65 H CA -0.430 55.586 56.048 -0.053 0.000 1.260 65 H CB 1.446 31.180 29.762 -0.046 0.000 1.403 65 H HN 0.042 nan 8.280 nan 0.000 0.488 66 K N 2.775 123.201 120.400 0.042 0.000 2.147 66 K HA -0.191 4.073 4.320 -0.093 0.000 0.205 66 K C 1.949 178.564 176.600 0.025 0.000 1.049 66 K CA 1.272 57.569 56.287 0.017 0.000 0.936 66 K CB 0.233 32.733 32.500 -0.001 0.000 0.722 66 K HN 0.192 nan 8.250 nan 0.000 0.446 67 K N 0.986 121.404 120.400 0.030 0.000 2.280 67 K HA -0.055 4.209 4.320 -0.093 0.000 0.202 67 K C 0.335 176.965 176.600 0.050 0.000 1.047 67 K CA 0.776 57.084 56.287 0.034 0.000 0.942 67 K CB -0.040 32.476 32.500 0.025 0.000 0.739 67 K HN 0.130 nan 8.250 nan 0.000 0.457 68 L N 2.572 123.833 121.223 0.064 0.000 2.395 68 L HA 0.183 4.467 4.340 -0.093 0.000 0.268 68 L C 0.109 176.965 176.870 -0.024 0.000 1.223 68 L CA -0.066 54.810 54.840 0.060 0.000 1.093 68 L CB 0.118 42.238 42.059 0.102 0.000 1.349 68 L HN 0.098 nan 8.230 nan 0.000 0.427 69 R N 0.514 121.010 120.500 -0.007 0.000 2.569 69 R HA 0.151 4.435 4.340 -0.093 0.000 0.429 69 R C 0.288 176.676 176.300 0.147 0.000 0.994 69 R CA -0.110 55.959 56.100 -0.051 0.000 1.089 69 R CB 0.633 30.958 30.300 0.041 0.000 1.420 69 R HN 0.470 nan 8.270 nan 0.000 0.615 70 T N -2.851 111.778 114.554 0.125 0.000 2.852 70 T HA 0.380 4.674 4.350 -0.093 0.000 0.281 70 T C -1.755 173.111 174.700 0.276 0.000 0.993 70 T CA -1.415 60.789 62.100 0.174 0.000 0.933 70 T CB 1.758 70.681 68.868 0.091 0.000 1.187 70 T HN -0.216 nan 8.240 nan 0.000 0.559 71 P HA 0.013 nan 4.420 nan 0.000 0.215 71 P C 1.832 179.187 177.300 0.091 0.000 1.157 71 P CA 0.242 63.406 63.100 0.106 0.000 0.859 71 P CB -0.128 31.406 31.700 -0.277 0.000 0.786 72 L N 0.308 121.533 121.223 0.003 0.000 1.990 72 L HA -0.212 4.072 4.340 -0.093 0.000 0.213 72 L C 1.687 178.528 176.870 -0.048 0.000 1.072 72 L CA 2.077 56.893 54.840 -0.040 0.000 0.755 72 L CB -1.574 40.470 42.059 -0.025 0.000 0.889 72 L HN -0.090 nan 8.230 nan 0.000 0.432 73 N N -1.395 117.319 118.700 0.024 0.000 2.272 73 N HA -0.243 4.441 4.740 -0.093 0.000 0.185 73 N C 1.802 177.267 175.510 -0.075 0.000 1.014 73 N CA 1.641 54.692 53.050 0.002 0.000 0.870 73 N CB -0.523 37.973 38.487 0.014 0.000 0.975 73 N HN 0.477 nan 8.380 nan 0.000 0.433 74 Y N 0.958 121.266 120.300 0.013 0.000 2.220 74 Y HA 0.045 4.539 4.550 -0.093 0.000 0.291 74 Y C 2.264 178.173 175.900 0.016 0.000 1.129 74 Y CA 0.524 58.647 58.100 0.038 0.000 1.161 74 Y CB -0.082 38.427 38.460 0.082 0.000 0.997 74 Y HN -0.037 nan 8.280 nan 0.000 0.522 75 I N -0.728 119.921 120.570 0.132 0.000 2.252 75 I HA -0.235 3.879 4.170 -0.093 0.000 0.245 75 I C 1.897 177.975 176.117 -0.065 0.000 1.102 75 I CA 1.368 62.697 61.300 0.047 0.000 1.385 75 I CB -1.111 36.888 38.000 -0.002 0.000 1.064 75 I HN 0.219 nan 8.210 nan 0.000 0.414 76 L N -0.254 120.839 121.223 -0.217 0.000 2.376 76 L HA -0.111 4.173 4.340 -0.093 0.000 0.219 76 L C 2.257 179.017 176.870 -0.182 0.000 1.133 76 L CA 0.722 55.352 54.840 -0.351 0.000 0.816 76 L CB -0.648 40.869 42.059 -0.904 0.000 0.933 76 L HN 0.161 nan 8.230 nan 0.000 0.449 77 L N -0.504 120.669 121.223 -0.083 0.000 2.109 77 L HA -0.115 4.169 4.340 -0.093 0.000 0.207 77 L C 2.208 179.111 176.870 0.054 0.000 1.086 77 L CA 1.408 56.240 54.840 -0.013 0.000 0.760 77 L CB -0.588 41.466 42.059 -0.009 0.000 0.910 77 L HN 0.271 nan 8.230 nan 0.000 0.437 78 N N -0.587 118.172 118.700 0.099 0.000 2.084 78 N HA -0.190 4.494 4.740 -0.093 0.000 0.190 78 N C 1.718 177.306 175.510 0.129 0.000 1.030 78 N CA 1.608 54.776 53.050 0.197 0.000 0.849 78 N CB -0.286 38.336 38.487 0.225 0.000 1.012 78 N HN 0.231 nan 8.380 nan 0.000 0.423 79 L N 0.868 122.100 121.223 0.015 0.000 2.012 79 L HA -0.021 4.263 4.340 -0.093 0.000 0.210 79 L C 2.325 179.181 176.870 -0.023 0.000 1.073 79 L CA 1.803 56.616 54.840 -0.045 0.000 0.748 79 L CB -1.523 40.460 42.059 -0.127 0.000 0.891 79 L HN 0.250 nan 8.230 nan 0.000 0.431 80 A N -1.363 121.446 122.820 -0.018 0.000 1.978 80 A HA -0.143 4.121 4.320 -0.093 0.000 0.220 80 A C 2.373 179.987 177.584 0.051 0.000 1.170 80 A CA 1.843 53.884 52.037 0.006 0.000 0.636 80 A CB -0.725 18.279 19.000 0.006 0.000 0.810 80 A HN 0.255 nan 8.150 nan 0.000 0.448 81 V N -0.590 119.385 119.914 0.101 0.000 2.407 81 V HA -0.123 3.941 4.120 -0.093 0.000 0.245 81 V C 2.994 179.235 176.094 0.244 0.000 1.041 81 V CA 1.573 63.964 62.300 0.151 0.000 1.040 81 V CB -1.029 30.956 31.823 0.269 0.000 0.671 81 V HN 0.590 nan 8.190 nan 0.000 0.455 82 A N 0.098 123.066 122.820 0.246 0.000 1.902 82 A HA -0.238 4.026 4.320 -0.093 0.000 0.217 82 A C 1.977 179.621 177.584 0.099 0.000 1.181 82 A CA 2.003 54.149 52.037 0.182 0.000 0.623 82 A CB -0.586 18.379 19.000 -0.058 0.000 0.818 82 A HN 0.524 nan 8.150 nan 0.000 0.443 83 D N 0.177 120.584 120.400 0.011 0.000 2.097 83 D HA -0.119 4.465 4.640 -0.093 0.000 0.195 83 D C 1.925 178.177 176.300 -0.080 0.000 0.989 83 D CA 1.088 55.045 54.000 -0.072 0.000 0.827 83 D CB -0.416 40.343 40.800 -0.068 0.000 0.966 83 D HN 0.449 nan 8.370 nan 0.000 0.456 84 L N -0.321 120.908 121.223 0.011 0.000 2.131 84 L HA -0.159 4.125 4.340 -0.093 0.000 0.210 84 L C 2.311 179.193 176.870 0.020 0.000 1.092 84 L CA 0.641 55.524 54.840 0.072 0.000 0.759 84 L CB -0.294 41.822 42.059 0.095 0.000 0.903 84 L HN -0.053 nan 8.230 nan 0.000 0.435 85 F N -0.345 119.622 119.950 0.028 0.000 2.206 85 F HA -0.143 4.328 4.527 -0.093 0.000 0.298 85 F C 2.443 178.049 175.800 -0.323 0.000 1.090 85 F CA 1.146 59.099 58.000 -0.079 0.000 1.323 85 F CB -0.433 38.649 39.000 0.137 0.000 1.028 85 F HN -0.008 nan 8.300 nan 0.000 0.492 86 M N -1.082 118.434 119.600 -0.140 0.000 2.099 86 M HA -0.189 4.235 4.480 -0.093 0.000 0.262 86 M C 2.207 177.962 176.300 -0.907 0.000 1.067 86 M CA 1.307 56.316 55.300 -0.485 0.000 1.124 86 M CB -0.777 31.431 32.600 -0.653 0.000 1.353 86 M HN -0.085 nan 8.290 nan 0.000 0.410 87 V N 0.126 119.517 119.914 -0.872 0.000 2.255 87 V HA -0.274 3.791 4.120 -0.093 0.000 0.247 87 V C 2.074 177.834 176.094 -0.557 0.000 1.051 87 V CA 2.147 63.995 62.300 -0.754 0.000 1.018 87 V CB -0.677 30.784 31.823 -0.604 0.000 0.641 87 V HN 0.296 nan 8.190 nan 0.000 0.445 88 F N 0.504 120.307 119.950 -0.245 0.000 2.317 88 F HA 0.209 4.680 4.527 -0.093 0.000 0.293 88 F C 2.345 177.996 175.800 -0.248 0.000 1.085 88 F CA 1.035 58.911 58.000 -0.205 0.000 1.390 88 F CB -1.098 37.768 39.000 -0.223 0.000 1.077 88 F HN 0.166 nan 8.300 nan 0.000 0.517 89 G N -0.499 108.101 108.800 -0.333 0.000 2.403 89 G HA2 0.033 3.938 3.960 -0.093 0.000 0.216 89 G HA3 0.033 3.938 3.960 -0.093 0.000 0.216 89 G C 1.836 176.575 174.900 -0.269 0.000 1.154 89 G CA 0.958 45.539 45.100 -0.865 0.000 0.784 89 G HN 0.495 nan 8.290 nan 0.000 0.538 90 G N -0.344 108.415 108.800 -0.069 0.000 2.853 90 G HA2 0.179 4.083 3.960 -0.093 0.000 0.202 90 G HA3 0.179 4.083 3.960 -0.093 0.000 0.202 90 G C 1.400 176.499 174.900 0.332 0.000 1.118 90 G CA 0.142 45.404 45.100 0.270 0.000 0.831 90 G HN 0.123 nan 8.290 nan 0.000 0.613 91 F N 3.143 123.087 119.950 -0.010 0.000 2.184 91 F HA -0.150 4.321 4.527 -0.093 0.000 0.301 91 F C 3.123 178.926 175.800 0.004 0.000 1.076 91 F CA 1.493 59.468 58.000 -0.042 0.000 1.295 91 F CB -1.243 37.679 39.000 -0.130 0.000 1.026 91 F HN 0.263 nan 8.300 nan 0.000 0.494 92 T N -3.967 110.706 114.554 0.199 0.000 2.777 92 T HA -0.163 4.132 4.350 -0.093 0.000 0.266 92 T C 1.960 176.808 174.700 0.246 0.000 1.040 92 T CA 1.854 64.058 62.100 0.172 0.000 1.141 92 T CB -1.020 67.923 68.868 0.125 0.000 0.868 92 T HN 0.175 nan 8.240 nan 0.000 0.444 93 T N 1.710 116.432 114.554 0.280 0.000 2.821 93 T HA -0.068 4.226 4.350 -0.093 0.000 0.267 93 T C 2.278 177.123 174.700 0.241 0.000 1.046 93 T CA 1.754 64.069 62.100 0.358 0.000 1.139 93 T CB -0.787 68.341 68.868 0.432 0.000 0.871 93 T HN 0.688 nan 8.240 nan 0.000 0.454 94 T N 1.347 116.018 114.554 0.195 0.000 2.915 94 T HA -0.036 4.258 4.350 -0.093 0.000 0.269 94 T C 1.940 176.699 174.700 0.098 0.000 1.071 94 T CA 0.798 62.953 62.100 0.092 0.000 1.132 94 T CB -0.347 68.534 68.868 0.021 0.000 0.878 94 T HN 0.178 nan 8.240 nan 0.000 0.479 95 L N -0.040 121.268 121.223 0.142 0.000 2.044 95 L HA 0.130 4.414 4.340 -0.093 0.000 0.205 95 L C 2.154 179.109 176.870 0.141 0.000 1.075 95 L CA 1.823 56.753 54.840 0.150 0.000 0.747 95 L CB -1.260 40.908 42.059 0.182 0.000 0.903 95 L HN 0.381 nan 8.230 nan 0.000 0.435 96 Y N 0.208 120.538 120.300 0.050 0.000 2.181 96 Y HA -0.235 4.259 4.550 -0.093 0.000 0.288 96 Y C 2.441 178.313 175.900 -0.046 0.000 1.146 96 Y CA 2.297 60.412 58.100 0.025 0.000 1.164 96 Y CB -0.650 37.809 38.460 -0.003 0.000 0.982 96 Y HN 0.234 nan 8.280 nan 0.000 0.515 97 T N -0.792 113.687 114.554 -0.126 0.000 2.708 97 T HA -0.182 4.112 4.350 -0.093 0.000 0.266 97 T C 2.100 176.649 174.700 -0.252 0.000 1.037 97 T CA 1.800 63.665 62.100 -0.392 0.000 1.146 97 T CB -0.466 67.953 68.868 -0.748 0.000 0.865 97 T HN 0.317 nan 8.240 nan 0.000 0.435 98 S N 1.385 117.031 115.700 -0.089 0.000 2.382 98 S HA 0.042 4.456 4.470 -0.093 0.000 0.228 98 S C 1.992 176.574 174.600 -0.029 0.000 1.027 98 S CA 0.776 58.995 58.200 0.032 0.000 0.991 98 S CB -0.458 62.796 63.200 0.089 0.000 0.823 98 S HN 0.349 nan 8.310 nan 0.000 0.469 99 L N 0.412 121.549 121.223 -0.143 0.000 2.265 99 L HA -0.090 4.194 4.340 -0.093 0.000 0.215 99 L C 1.976 178.537 176.870 -0.514 0.000 1.117 99 L CA 1.034 55.695 54.840 -0.298 0.000 0.782 99 L CB -0.358 41.476 42.059 -0.374 0.000 0.914 99 L HN 0.444 nan 8.230 nan 0.000 0.441 100 H N -1.371 117.477 119.070 -0.370 0.000 2.705 100 H HA 0.190 4.690 4.556 -0.093 0.000 0.269 100 H C 1.635 176.747 175.328 -0.359 0.000 0.998 100 H CA 0.828 56.646 56.048 -0.383 0.000 1.193 100 H CB 1.058 30.418 29.762 -0.670 0.000 1.485 100 H HN 0.353 nan 8.280 nan 0.000 0.521 101 G N 1.162 109.741 108.800 -0.368 0.000 2.159 101 G HA2 -0.289 3.615 3.960 -0.093 0.000 0.256 101 G HA3 -0.289 3.615 3.960 -0.093 0.000 0.256 101 G C -0.118 174.557 174.900 -0.376 0.000 0.977 101 G CA 0.805 45.409 45.100 -0.826 0.000 0.652 101 G HN 0.603 nan 8.290 nan 0.000 0.531 102 Y N -4.017 116.071 120.300 -0.355 0.000 2.810 102 Y HA 0.608 5.102 4.550 -0.093 0.000 0.355 102 Y C -0.892 174.888 175.900 -0.200 0.000 1.211 102 Y CA -2.961 54.998 58.100 -0.236 0.000 1.112 102 Y CB 0.116 38.445 38.460 -0.218 0.000 1.383 102 Y HN 0.081 nan 8.280 nan 0.000 0.458 103 F N 2.823 122.746 119.950 -0.045 0.000 2.679 103 F HA 0.236 4.707 4.527 -0.093 0.000 0.351 103 F C 1.590 177.319 175.800 -0.117 0.000 1.279 103 F CA 0.395 58.387 58.000 -0.012 0.000 1.227 103 F CB 0.820 39.997 39.000 0.296 0.000 1.623 103 F HN 0.618 nan 8.300 nan 0.000 0.666 104 V N 2.975 122.488 119.914 -0.669 0.000 2.688 104 V HA -0.265 3.799 4.120 -0.093 0.000 0.256 104 V C 1.662 177.766 176.094 0.017 0.000 1.084 104 V CA 1.982 63.954 62.300 -0.547 0.000 1.103 104 V CB -0.583 30.688 31.823 -0.920 0.000 0.688 104 V HN 0.456 nan 8.190 nan 0.000 0.480 105 F N 1.997 122.051 119.950 0.174 0.000 2.769 105 F HA 0.584 5.055 4.527 -0.093 0.000 0.304 105 F C 1.654 177.575 175.800 0.201 0.000 1.158 105 F CA -0.095 58.013 58.000 0.179 0.000 1.398 105 F CB -1.010 38.095 39.000 0.174 0.000 1.094 105 F HN 0.438 nan 8.300 nan 0.000 0.553 106 G N 1.640 110.707 108.800 0.445 0.000 2.692 106 G HA2 -0.267 3.637 3.960 -0.093 0.000 0.248 106 G HA3 -0.267 3.637 3.960 -0.093 0.000 0.248 106 G C -1.431 173.464 174.900 -0.009 0.000 1.340 106 G CA -0.270 44.964 45.100 0.224 0.000 0.896 106 G HN 0.128 nan 8.290 nan 0.000 0.570 107 P HA -0.091 nan 4.420 nan 0.000 0.222 107 P C 1.679 178.916 177.300 -0.105 0.000 1.142 107 P CA 2.198 65.010 63.100 -0.479 0.000 0.788 107 P CB -0.227 31.141 31.700 -0.554 0.000 0.767 108 T N -0.320 114.224 114.554 -0.017 0.000 2.770 108 T HA -0.042 4.252 4.350 -0.093 0.000 0.263 108 T C 2.155 176.934 174.700 0.133 0.000 1.039 108 T CA 1.776 63.899 62.100 0.038 0.000 1.142 108 T CB -1.113 67.769 68.868 0.024 0.000 0.868 108 T HN 0.173 nan 8.240 nan 0.000 0.435 109 G N 0.147 109.116 108.800 0.282 0.000 2.442 109 G HA2 -0.278 3.626 3.960 -0.093 0.000 0.219 109 G HA3 -0.278 3.626 3.960 -0.093 0.000 0.219 109 G C 2.002 177.162 174.900 0.433 0.000 1.141 109 G CA 1.108 46.502 45.100 0.490 0.000 0.763 109 G HN 0.588 nan 8.290 nan 0.000 0.554 110 c N 0.614 119.285 118.600 0.120 0.000 2.446 110 c HA -0.014 4.500 4.570 -0.093 0.000 0.277 110 c C 2.740 176.816 174.090 -0.024 0.000 1.275 110 c CA 1.246 57.433 56.329 -0.237 0.000 1.727 110 c CB -1.131 41.193 42.510 -0.310 0.000 2.010 110 c HN 0.412 nan 8.230 nan 0.000 0.486 111 N N 0.789 119.506 118.700 0.027 0.000 2.142 111 N HA -0.044 4.640 4.740 -0.093 0.000 0.186 111 N C 1.746 177.207 175.510 -0.082 0.000 1.023 111 N CA 1.318 54.361 53.050 -0.013 0.000 0.852 111 N CB -0.556 37.958 38.487 0.044 0.000 0.998 111 N HN 0.543 nan 8.380 nan 0.000 0.424 112 L N 1.232 122.511 121.223 0.093 0.000 1.970 112 L HA -0.154 4.130 4.340 -0.093 0.000 0.212 112 L C 2.521 179.579 176.870 0.313 0.000 1.071 112 L CA 1.299 56.299 54.840 0.266 0.000 0.751 112 L CB -0.475 41.793 42.059 0.348 0.000 0.889 112 L HN 0.164 nan 8.230 nan 0.000 0.432 113 E N 0.299 120.676 120.200 0.294 0.000 2.070 113 E HA -0.214 4.080 4.350 -0.093 0.000 0.197 113 E C 1.976 178.634 176.600 0.097 0.000 1.004 113 E CA 1.711 58.285 56.400 0.289 0.000 0.805 113 E CB -0.193 29.768 29.700 0.434 0.000 0.744 113 E HN 0.512 nan 8.360 nan 0.000 0.451 114 G N 0.128 108.835 108.800 -0.156 0.000 2.404 114 G HA2 -0.259 3.645 3.960 -0.093 0.000 0.214 114 G HA3 -0.259 3.645 3.960 -0.093 0.000 0.214 114 G C 1.528 175.958 174.900 -0.784 0.000 1.189 114 G CA 0.568 45.354 45.100 -0.523 0.000 0.789 114 G HN 0.349 nan 8.290 nan 0.000 0.533 115 F N 1.038 120.304 119.950 -1.140 0.000 2.095 115 F HA -0.034 4.437 4.527 -0.093 0.000 0.298 115 F C 2.185 177.731 175.800 -0.423 0.000 1.104 115 F CA 1.324 58.910 58.000 -0.690 0.000 1.232 115 F CB -0.278 38.352 39.000 -0.616 0.000 0.987 115 F HN 0.102 nan 8.300 nan 0.000 0.475 116 F N 0.290 120.114 119.950 -0.210 0.000 2.325 116 F HA 0.031 4.502 4.527 -0.093 0.000 0.299 116 F C 2.497 178.173 175.800 -0.207 0.000 1.090 116 F CA 0.939 58.802 58.000 -0.229 0.000 1.392 116 F CB -1.361 37.636 39.000 -0.007 0.000 1.053 116 F HN 0.082 nan 8.300 nan 0.000 0.521 117 A N -0.618 122.222 122.820 0.034 0.000 1.897 117 A HA -0.105 4.159 4.320 -0.093 0.000 0.215 117 A C 2.247 179.823 177.584 -0.012 0.000 1.181 117 A CA 2.032 54.118 52.037 0.081 0.000 0.620 117 A CB -1.144 17.931 19.000 0.125 0.000 0.821 117 A HN 0.307 nan 8.150 nan 0.000 0.443 118 T N 0.507 114.988 114.554 -0.122 0.000 2.770 118 T HA -0.075 4.219 4.350 -0.093 0.000 0.263 118 T C 1.886 176.395 174.700 -0.319 0.000 1.039 118 T CA 1.144 63.134 62.100 -0.183 0.000 1.142 118 T CB -0.343 68.493 68.868 -0.054 0.000 0.868 118 T HN 0.273 nan 8.240 nan 0.000 0.435 119 L N 1.500 122.430 121.223 -0.489 0.000 2.043 119 L HA -0.086 4.199 4.340 -0.093 0.000 0.212 119 L C 2.524 179.145 176.870 -0.415 0.000 1.075 119 L CA 2.361 56.852 54.840 -0.581 0.000 0.752 119 L CB -1.568 39.938 42.059 -0.922 0.000 0.891 119 L HN 0.392 nan 8.230 nan 0.000 0.432 120 G N -1.031 107.609 108.800 -0.267 0.000 2.404 120 G HA2 -0.196 3.708 3.960 -0.093 0.000 0.215 120 G HA3 -0.196 3.708 3.960 -0.093 0.000 0.215 120 G C 1.509 176.331 174.900 -0.130 0.000 1.174 120 G CA 0.619 45.619 45.100 -0.167 0.000 0.780 120 G HN 0.549 nan 8.290 nan 0.000 0.537 121 G N 0.162 108.881 108.800 -0.136 0.000 2.421 121 G HA2 -0.047 3.857 3.960 -0.093 0.000 0.217 121 G HA3 -0.047 3.857 3.960 -0.093 0.000 0.217 121 G C 1.667 176.378 174.900 -0.315 0.000 1.143 121 G CA 0.869 45.814 45.100 -0.259 0.000 0.784 121 G HN 0.325 nan 8.290 nan 0.000 0.541 122 E N 0.486 120.488 120.200 -0.331 0.000 2.072 122 E HA 0.018 4.312 4.350 -0.093 0.000 0.190 122 E C 2.573 179.079 176.600 -0.156 0.000 0.982 122 E CA 0.235 56.486 56.400 -0.249 0.000 0.803 122 E CB -0.221 29.337 29.700 -0.235 0.000 0.755 122 E HN 0.459 nan 8.360 nan 0.000 0.453 123 I N 1.036 121.461 120.570 -0.243 0.000 2.335 123 I HA -0.284 3.830 4.170 -0.093 0.000 0.251 123 I C 2.276 178.293 176.117 -0.168 0.000 1.129 123 I CA 1.009 62.143 61.300 -0.277 0.000 1.402 123 I CB -0.169 37.517 38.000 -0.524 0.000 1.069 123 I HN 0.006 nan 8.210 nan 0.000 0.424 124 A N 0.326 123.058 122.820 -0.147 0.000 1.898 124 A HA -0.154 4.110 4.320 -0.093 0.000 0.214 124 A C 2.167 179.582 177.584 -0.281 0.000 1.183 124 A CA 0.983 52.955 52.037 -0.109 0.000 0.622 124 A CB -0.606 18.438 19.000 0.073 0.000 0.824 124 A HN 0.349 nan 8.150 nan 0.000 0.444 125 L N -1.285 119.677 121.223 -0.434 0.000 2.017 125 L HA -0.077 4.207 4.340 -0.093 0.000 0.208 125 L C 2.139 178.650 176.870 -0.599 0.000 1.073 125 L CA 1.835 56.161 54.840 -0.856 0.000 0.745 125 L CB -0.912 40.681 42.059 -0.777 0.000 0.894 125 L HN 0.582 nan 8.230 nan 0.000 0.432 126 W N -0.492 120.633 121.300 -0.292 0.000 2.381 126 W HA -0.120 4.484 4.660 -0.094 0.000 0.301 126 W C 2.740 179.181 176.519 -0.131 0.000 1.205 126 W CA 1.236 58.451 57.345 -0.216 0.000 1.285 126 W CB -0.573 28.700 29.460 -0.311 0.000 1.133 126 W HN 0.040 nan 8.180 nan 0.000 0.521 127 S N 0.774 116.509 115.700 0.058 0.000 2.420 127 S HA -0.189 4.225 4.470 -0.093 0.000 0.237 127 S C 1.733 176.334 174.600 0.002 0.000 1.023 127 S CA 1.148 59.377 58.200 0.049 0.000 0.991 127 S CB -0.529 62.663 63.200 -0.013 0.000 0.792 127 S HN 0.221 nan 8.310 nan 0.000 0.488 128 L N 0.659 121.816 121.223 -0.111 0.000 2.217 128 L HA -0.037 4.248 4.340 -0.093 0.000 0.211 128 L C 2.141 178.965 176.870 -0.077 0.000 1.107 128 L CA 0.590 55.340 54.840 -0.151 0.000 0.783 128 L CB -0.463 41.401 42.059 -0.325 0.000 0.919 128 L HN 0.222 nan 8.230 nan 0.000 0.442 129 V N -1.076 118.832 119.914 -0.010 0.000 2.323 129 V HA -0.192 3.872 4.120 -0.093 0.000 0.244 129 V C 2.408 178.614 176.094 0.186 0.000 1.041 129 V CA 1.163 63.523 62.300 0.100 0.000 1.025 129 V CB -0.095 31.883 31.823 0.258 0.000 0.656 129 V HN 0.152 nan 8.190 nan 0.000 0.451 130 V N -0.210 119.858 119.914 0.258 0.000 2.332 130 V HA -0.271 3.793 4.120 -0.093 0.000 0.248 130 V C 2.409 178.592 176.094 0.149 0.000 1.055 130 V CA 1.923 64.385 62.300 0.270 0.000 1.038 130 V CB -0.580 31.431 31.823 0.312 0.000 0.651 130 V HN 0.400 nan 8.190 nan 0.000 0.450 131 L N 0.124 121.387 121.223 0.067 0.000 2.131 131 L HA -0.106 4.178 4.340 -0.093 0.000 0.210 131 L C 2.535 179.419 176.870 0.023 0.000 1.092 131 L CA 2.078 56.916 54.840 -0.005 0.000 0.759 131 L CB -0.985 41.055 42.059 -0.031 0.000 0.903 131 L HN 0.292 nan 8.230 nan 0.000 0.435 132 A N -0.409 122.445 122.820 0.056 0.000 1.873 132 A HA -0.157 4.107 4.320 -0.093 0.000 0.215 132 A C 2.143 179.820 177.584 0.154 0.000 1.186 132 A CA 1.474 53.564 52.037 0.089 0.000 0.616 132 A CB -0.537 18.505 19.000 0.070 0.000 0.823 132 A HN 0.253 nan 8.150 nan 0.000 0.442 133 I N 0.137 120.812 120.570 0.175 0.000 2.058 133 I HA -0.224 3.890 4.170 -0.093 0.000 0.235 133 I C 2.498 178.778 176.117 0.272 0.000 1.053 133 I CA 1.756 63.207 61.300 0.252 0.000 1.313 133 I CB -1.653 36.519 38.000 0.286 0.000 1.039 133 I HN 0.458 nan 8.210 nan 0.000 0.396 134 E N 1.006 121.298 120.200 0.153 0.000 2.147 134 E HA -0.290 4.004 4.350 -0.093 0.000 0.199 134 E C 2.304 178.882 176.600 -0.038 0.000 1.005 134 E CA 1.640 57.940 56.400 -0.168 0.000 0.810 134 E CB -0.009 29.198 29.700 -0.822 0.000 0.736 134 E HN 0.251 nan 8.360 nan 0.000 0.460 135 R N -0.412 120.105 120.500 0.029 0.000 2.061 135 R HA -0.156 4.128 4.340 -0.093 0.000 0.230 135 R C 2.400 178.775 176.300 0.125 0.000 1.140 135 R CA 1.780 57.915 56.100 0.058 0.000 0.940 135 R CB -1.251 29.094 30.300 0.076 0.000 0.839 135 R HN 0.260 nan 8.270 nan 0.000 0.429 136 Y N 0.134 120.477 120.300 0.072 0.000 2.207 136 Y HA -0.163 4.329 4.550 -0.098 0.000 0.287 136 Y C 1.690 177.647 175.900 0.095 0.000 1.156 136 Y CA 1.640 59.793 58.100 0.089 0.000 1.182 136 Y CB -0.200 38.334 38.460 0.123 0.000 0.979 136 Y HN -0.074 nan 8.280 nan 0.000 0.521 137 V N 0.187 120.171 119.914 0.116 0.000 3.141 137 V HA -0.149 3.915 4.120 -0.093 0.000 0.265 137 V C 1.411 177.532 176.094 0.045 0.000 1.126 137 V CA 1.442 63.792 62.300 0.083 0.000 1.141 137 V CB -0.535 31.474 31.823 0.310 0.000 0.743 137 V HN 0.508 nan 8.190 nan 0.000 0.492 138 V N -4.362 115.558 119.914 0.010 0.000 3.111 138 V HA 0.417 4.481 4.120 -0.093 0.000 0.343 138 V C 0.680 176.755 176.094 -0.033 0.000 1.417 138 V CA 0.175 62.474 62.300 -0.002 0.000 1.142 138 V CB 0.626 32.451 31.823 0.005 0.000 1.114 138 V HN 0.077 nan 8.190 nan 0.000 0.520 139 V N -1.394 118.477 119.914 -0.071 0.000 3.305 139 V HA 0.114 4.179 4.120 -0.093 0.000 0.247 139 V C 1.878 177.903 176.094 -0.115 0.000 1.426 139 V CA 1.472 63.732 62.300 -0.068 0.000 1.162 139 V CB 0.762 32.571 31.823 -0.023 0.000 0.961 139 V HN 0.572 nan 8.190 nan 0.000 0.449 140 C N -1.043 118.118 119.300 -0.232 0.000 2.689 140 C HA 0.317 4.721 4.460 -0.093 0.000 0.336 140 C C 1.358 176.204 174.990 -0.239 0.000 1.304 140 C CA -0.470 58.386 59.018 -0.271 0.000 1.860 140 C CB -0.131 27.293 27.740 -0.527 0.000 2.405 140 C HN 0.645 nan 8.230 nan 0.000 0.557 141 K N 0.894 121.139 120.400 -0.260 0.000 3.689 141 K HA -0.186 4.079 4.320 -0.093 0.000 0.276 141 K C -2.295 174.240 176.600 -0.110 0.000 0.932 141 K CA 0.057 56.266 56.287 -0.129 0.000 0.758 141 K CB -0.456 32.015 32.500 -0.048 0.000 1.500 141 K HN 0.318 nan 8.250 nan 0.000 0.448 142 P HA -0.061 nan 4.420 nan 0.000 0.269 142 P C -0.218 177.069 177.300 -0.023 0.000 1.376 142 P CA 0.547 63.614 63.100 -0.056 0.000 0.775 142 P CB 0.147 31.848 31.700 0.003 0.000 1.345 143 M N -1.771 117.818 119.600 -0.019 0.000 2.821 143 M HA 0.451 4.875 4.480 -0.093 0.000 0.294 143 M C 0.931 177.248 176.300 0.028 0.000 1.195 143 M CA -0.348 54.953 55.300 0.002 0.000 0.784 143 M CB 1.147 33.760 32.600 0.022 0.000 1.755 143 M HN -0.418 nan 8.290 nan 0.000 0.477 144 S N -0.029 115.699 115.700 0.047 0.000 2.826 144 S HA 0.275 4.689 4.470 -0.093 0.000 0.193 144 S C 0.017 174.656 174.600 0.064 0.000 0.838 144 S CA 0.183 58.410 58.200 0.045 0.000 0.844 144 S CB 0.039 63.261 63.200 0.036 0.000 0.816 144 S HN 0.781 nan 8.310 nan 0.000 0.626 145 N N 0.904 119.655 118.700 0.086 0.000 2.918 145 N HA 0.319 5.003 4.740 -0.093 0.000 0.270 145 N C -1.335 174.262 175.510 0.144 0.000 1.536 145 N CA -0.284 52.816 53.050 0.084 0.000 0.877 145 N CB 0.343 38.861 38.487 0.052 0.000 1.190 145 N HN 0.279 nan 8.380 nan 0.000 0.492 146 F N 1.060 121.001 119.950 -0.015 0.000 2.575 146 F HA 0.643 5.114 4.527 -0.094 0.000 0.330 146 F C -0.483 175.294 175.800 -0.039 0.000 1.056 146 F CA -1.145 56.837 58.000 -0.030 0.000 0.964 146 F CB 1.968 40.946 39.000 -0.037 0.000 1.258 146 F HN 0.237 nan 8.300 nan 0.000 0.484 147 R N 4.345 124.068 120.500 -1.296 0.000 2.569 147 R HA 0.217 4.501 4.340 -0.093 0.000 0.293 147 R C -1.808 173.744 176.300 -1.247 0.000 1.186 147 R CA -0.651 54.937 56.100 -0.854 0.000 0.956 147 R CB 0.684 30.726 30.300 -0.430 0.000 1.196 147 R HN 0.656 nan 8.270 nan 0.000 0.444 148 F N 4.582 124.008 119.950 -0.873 0.000 2.670 148 F HA 0.240 4.710 4.527 -0.094 0.000 0.345 148 F C 0.661 176.231 175.800 -0.382 0.000 1.303 148 F CA 0.180 57.816 58.000 -0.605 0.000 1.172 148 F CB -0.166 38.763 39.000 -0.117 0.000 1.602 148 F HN 0.613 nan 8.300 nan 0.000 0.679 149 G N 3.477 112.133 108.800 -0.240 0.000 2.588 149 G HA2 0.055 3.959 3.960 -0.093 0.000 0.278 149 G HA3 0.055 3.959 3.960 -0.093 0.000 0.278 149 G C 0.782 175.802 174.900 0.200 0.000 1.307 149 G CA -0.330 44.807 45.100 0.061 0.000 1.016 149 G HN 0.582 nan 8.290 nan 0.000 0.503 150 E N 0.436 120.715 120.200 0.132 0.000 2.038 150 E HA -0.223 4.071 4.350 -0.093 0.000 0.195 150 E C 2.463 179.008 176.600 -0.092 0.000 1.000 150 E CA 1.407 57.811 56.400 0.006 0.000 0.803 150 E CB -0.140 29.627 29.700 0.112 0.000 0.750 150 E HN 0.633 nan 8.360 nan 0.000 0.448 151 N N 1.230 119.924 118.700 -0.011 0.000 2.132 151 N HA -0.266 4.418 4.740 -0.093 0.000 0.191 151 N C 1.456 176.872 175.510 -0.156 0.000 1.015 151 N CA 1.940 54.936 53.050 -0.090 0.000 0.864 151 N CB -0.725 37.700 38.487 -0.102 0.000 1.006 151 N HN 0.356 nan 8.380 nan 0.000 0.430 152 H N 0.849 119.817 119.070 -0.169 0.000 2.363 152 H HA 0.261 4.762 4.556 -0.092 0.000 0.301 152 H C 2.380 177.620 175.328 -0.148 0.000 1.074 152 H CA 1.699 57.572 56.048 -0.292 0.000 1.354 152 H CB -0.452 28.889 29.762 -0.701 0.000 1.397 152 H HN 0.496 nan 8.280 nan 0.000 0.516 153 A N 0.785 123.711 122.820 0.176 0.000 1.883 153 A HA -0.156 4.108 4.320 -0.093 0.000 0.217 153 A C 2.148 179.682 177.584 -0.083 0.000 1.186 153 A CA 1.791 53.929 52.037 0.169 0.000 0.624 153 A CB -0.750 18.194 19.000 -0.092 0.000 0.822 153 A HN 0.275 nan 8.150 nan 0.000 0.444 154 I N -0.508 119.894 120.570 -0.280 0.000 2.423 154 I HA -0.261 3.854 4.170 -0.093 0.000 0.254 154 I C 2.529 178.632 176.117 -0.023 0.000 1.151 154 I CA 1.133 62.335 61.300 -0.163 0.000 1.421 154 I CB -0.336 37.573 38.000 -0.151 0.000 1.079 154 I HN 0.261 nan 8.210 nan 0.000 0.431 155 M N -0.329 119.253 119.600 -0.029 0.000 2.098 155 M HA -0.009 4.415 4.480 -0.093 0.000 0.262 155 M C 2.466 178.830 176.300 0.106 0.000 1.072 155 M CA 1.753 57.054 55.300 0.001 0.000 1.133 155 M CB -1.819 30.730 32.600 -0.086 0.000 1.344 155 M HN 0.323 nan 8.290 nan 0.000 0.414 156 G N -0.559 108.332 108.800 0.151 0.000 2.462 156 G HA2 -0.092 3.812 3.960 -0.093 0.000 0.220 156 G HA3 -0.092 3.812 3.960 -0.093 0.000 0.220 156 G C 1.640 176.750 174.900 0.349 0.000 1.121 156 G CA 0.894 46.169 45.100 0.291 0.000 0.758 156 G HN 0.333 nan 8.290 nan 0.000 0.559 157 V N 1.388 121.456 119.914 0.258 0.000 2.239 157 V HA -0.070 3.994 4.120 -0.093 0.000 0.242 157 V C 3.306 179.601 176.094 0.334 0.000 1.038 157 V CA 1.990 64.462 62.300 0.287 0.000 1.002 157 V CB -0.985 30.986 31.823 0.246 0.000 0.641 157 V HN 0.440 nan 8.190 nan 0.000 0.449 158 A N -0.394 122.569 122.820 0.239 0.000 1.986 158 A HA -0.296 3.968 4.320 -0.093 0.000 0.220 158 A C 2.102 179.836 177.584 0.250 0.000 1.171 158 A CA 2.299 54.459 52.037 0.205 0.000 0.640 158 A CB -0.810 18.253 19.000 0.105 0.000 0.811 158 A HN 0.574 nan 8.150 nan 0.000 0.451 159 F N 2.158 122.156 119.950 0.081 0.000 2.069 159 F HA -0.220 4.251 4.527 -0.093 0.000 0.298 159 F C 2.719 178.504 175.800 -0.026 0.000 1.113 159 F CA 2.533 60.536 58.000 0.006 0.000 1.214 159 F CB -1.093 37.907 39.000 0.001 0.000 0.978 159 F HN 0.361 nan 8.300 nan 0.000 0.474 160 T N -2.100 112.384 114.554 -0.118 0.000 2.652 160 T HA -0.314 3.980 4.350 -0.093 0.000 0.267 160 T C 1.887 176.445 174.700 -0.237 0.000 1.039 160 T CA 1.763 63.703 62.100 -0.267 0.000 1.153 160 T CB -1.487 67.367 68.868 -0.024 0.000 0.863 160 T HN 0.486 nan 8.240 nan 0.000 0.428 161 W N 1.210 122.435 121.300 -0.124 0.000 2.358 161 W HA 0.037 4.641 4.660 -0.093 0.000 0.303 161 W C 2.750 179.186 176.519 -0.139 0.000 1.208 161 W CA 0.663 57.953 57.345 -0.091 0.000 1.274 161 W CB -0.975 28.474 29.460 -0.019 0.000 1.138 161 W HN 0.080 nan 8.180 nan 0.000 0.515 162 V N 0.290 120.243 119.914 0.065 0.000 2.282 162 V HA -0.391 3.674 4.120 -0.093 0.000 0.249 162 V C 2.269 178.268 176.094 -0.159 0.000 1.057 162 V CA 1.859 64.148 62.300 -0.018 0.000 1.032 162 V CB -0.815 31.002 31.823 -0.011 0.000 0.645 162 V HN 0.112 nan 8.190 nan 0.000 0.447 163 M N -0.235 119.084 119.600 -0.469 0.000 2.077 163 M HA -0.074 4.350 4.480 -0.093 0.000 0.261 163 M C 2.486 178.587 176.300 -0.332 0.000 1.070 163 M CA 2.215 57.135 55.300 -0.634 0.000 1.125 163 M CB -1.737 29.768 32.600 -1.826 0.000 1.339 163 M HN 0.384 nan 8.290 nan 0.000 0.409 164 A N 0.709 123.348 122.820 -0.301 0.000 1.892 164 A HA -0.164 4.100 4.320 -0.093 0.000 0.218 164 A C 2.213 179.687 177.584 -0.183 0.000 1.188 164 A CA 1.419 53.320 52.037 -0.227 0.000 0.631 164 A CB -0.847 17.964 19.000 -0.316 0.000 0.822 164 A HN 0.382 nan 8.150 nan 0.000 0.447 165 L N -0.813 120.374 121.223 -0.060 0.000 2.083 165 L HA -0.141 4.143 4.340 -0.093 0.000 0.209 165 L C 2.923 179.858 176.870 0.109 0.000 1.083 165 L CA 1.923 56.811 54.840 0.080 0.000 0.752 165 L CB -1.679 40.474 42.059 0.157 0.000 0.899 165 L HN 0.474 nan 8.230 nan 0.000 0.433 166 A N -1.892 120.981 122.820 0.088 0.000 2.178 166 A HA -0.213 4.051 4.320 -0.093 0.000 0.218 166 A C 2.464 180.231 177.584 0.306 0.000 1.157 166 A CA 1.489 53.671 52.037 0.242 0.000 0.689 166 A CB -0.711 18.470 19.000 0.302 0.000 0.787 166 A HN 0.557 nan 8.150 nan 0.000 0.465 167 C N -2.675 116.589 119.300 -0.061 0.000 2.563 167 C HA 0.574 4.978 4.460 -0.093 0.000 0.346 167 C C 2.840 177.884 174.990 0.090 0.000 1.334 167 C CA 0.867 59.765 59.018 -0.200 0.000 1.938 167 C CB -0.446 26.690 27.740 -1.007 0.000 2.445 167 C HN 0.625 nan 8.230 nan 0.000 0.541 168 A N 0.164 123.005 122.820 0.036 0.000 1.984 168 A HA 0.454 4.718 4.320 -0.093 0.000 0.214 168 A C 2.264 180.103 177.584 0.425 0.000 1.173 168 A CA 1.424 53.543 52.037 0.136 0.000 0.673 168 A CB -0.719 18.118 19.000 -0.271 0.000 0.830 168 A HN 0.691 nan 8.150 nan 0.000 0.453 169 A N 0.484 123.529 122.820 0.375 0.000 1.898 169 A HA 0.144 4.408 4.320 -0.093 0.000 0.214 169 A C 0.111 177.789 177.584 0.157 0.000 1.183 169 A CA 1.302 53.515 52.037 0.294 0.000 0.622 169 A CB -1.423 17.710 19.000 0.223 0.000 0.824 169 A HN 0.387 nan 8.150 nan 0.000 0.444 170 P HA -0.159 nan 4.420 nan 0.000 0.216 170 P C -1.469 175.784 177.300 -0.078 0.000 1.157 170 P CA 1.949 65.143 63.100 0.157 0.000 0.880 170 P CB -0.900 31.037 31.700 0.396 0.000 0.791 171 P HA -0.088 nan 4.420 nan 0.000 0.226 171 P C 1.018 178.169 177.300 -0.248 0.000 1.146 171 P CA 1.128 63.900 63.100 -0.546 0.000 0.773 171 P CB -0.469 30.572 31.700 -1.097 0.000 0.772 172 L N -1.780 119.398 121.223 -0.076 0.000 2.529 172 L HA 0.045 4.330 4.340 -0.093 0.000 0.223 172 L C 1.506 178.359 176.870 -0.029 0.000 1.113 172 L CA 0.471 55.297 54.840 -0.023 0.000 0.861 172 L CB -0.030 41.995 42.059 -0.056 0.000 1.012 172 L HN -0.073 nan 8.230 nan 0.000 0.461 173 V N -4.769 115.141 119.914 -0.007 0.000 3.276 173 V HA 0.630 4.694 4.120 -0.093 0.000 0.319 173 V C 0.952 177.067 176.094 0.036 0.000 1.427 173 V CA 0.307 62.615 62.300 0.013 0.000 1.102 173 V CB 0.253 32.093 31.823 0.028 0.000 1.020 173 V HN 0.315 nan 8.190 nan 0.000 0.456 174 G N -1.088 107.736 108.800 0.041 0.000 2.227 174 G HA2 -0.222 3.682 3.960 -0.093 0.000 0.168 174 G HA3 -0.222 3.682 3.960 -0.093 0.000 0.168 174 G C -0.519 174.482 174.900 0.169 0.000 1.006 174 G CA -0.097 45.049 45.100 0.077 0.000 0.684 174 G HN 0.632 nan 8.290 nan 0.000 0.489 175 W N 2.146 123.392 121.300 -0.090 0.000 2.296 175 W HA 0.687 5.291 4.660 -0.093 0.000 0.316 175 W C 0.537 176.871 176.519 -0.309 0.000 1.022 175 W CA -0.211 57.087 57.345 -0.079 0.000 1.324 175 W CB 0.464 29.943 29.460 0.032 0.000 1.227 175 W HN 1.004 nan 8.180 nan 0.000 0.409 176 S N 3.220 118.900 115.700 -0.034 0.000 3.833 176 S HA -0.149 4.265 4.470 -0.093 0.000 0.638 176 S C -0.535 173.877 174.600 -0.313 0.000 1.967 176 S CA 1.188 59.204 58.200 -0.307 0.000 2.145 176 S CB -0.749 61.888 63.200 -0.938 0.000 0.329 176 S HN 1.086 nan 8.310 nan 0.000 1.786 177 R N -0.595 119.661 120.500 -0.406 0.000 2.765 177 R HA 0.564 4.849 4.340 -0.093 0.000 0.277 177 R C -2.060 174.013 176.300 -0.378 0.000 1.028 177 R CA -1.050 54.845 56.100 -0.342 0.000 0.860 177 R CB -0.105 30.097 30.300 -0.164 0.000 1.270 177 R HN 0.488 nan 8.270 nan 0.000 0.484 178 Y N 1.073 121.335 120.300 -0.063 0.000 2.316 178 Y HA 0.589 5.083 4.550 -0.093 0.000 0.331 178 Y C 0.389 176.305 175.900 0.026 0.000 1.083 178 Y CA -0.544 57.544 58.100 -0.019 0.000 1.206 178 Y CB 1.210 39.671 38.460 0.002 0.000 1.195 178 Y HN 0.465 nan 8.280 nan 0.000 0.497 179 I N 5.516 126.213 120.570 0.212 0.000 2.769 179 I HA 0.484 4.598 4.170 -0.093 0.000 0.298 179 I C -2.735 173.476 176.117 0.156 0.000 1.128 179 I CA -2.865 58.545 61.300 0.183 0.000 1.031 179 I CB 2.837 40.940 38.000 0.173 0.000 1.235 179 I HN 0.350 nan 8.210 nan 0.000 0.423 180 P HA 0.191 nan 4.420 nan 0.000 0.271 180 P C -1.527 175.854 177.300 0.134 0.000 1.218 180 P CA 0.008 63.167 63.100 0.098 0.000 0.780 180 P CB 0.483 32.178 31.700 -0.009 0.000 0.901 181 E N 0.799 121.145 120.200 0.244 0.000 2.359 181 E HA 0.505 4.799 4.350 -0.093 0.000 0.266 181 E C 0.721 177.481 176.600 0.265 0.000 0.920 181 E CA -0.845 55.716 56.400 0.270 0.000 0.788 181 E CB 1.457 31.425 29.700 0.446 0.000 1.279 181 E HN 0.554 nan 8.360 nan 0.000 0.438 182 G N 1.407 110.375 108.800 0.280 0.000 2.685 182 G HA2 -0.401 3.503 3.960 -0.093 0.000 0.329 182 G HA3 -0.401 3.503 3.960 -0.093 0.000 0.329 182 G C 0.798 175.769 174.900 0.118 0.000 1.271 182 G CA 0.943 46.176 45.100 0.222 0.000 1.003 182 G HN 0.588 nan 8.290 nan 0.000 0.549 183 M N 1.386 120.994 119.600 0.012 0.000 2.722 183 M HA 0.054 4.479 4.480 -0.093 0.000 0.238 183 M C 1.003 177.330 176.300 0.045 0.000 1.098 183 M CA 1.584 56.825 55.300 -0.099 0.000 1.062 183 M CB -0.154 32.171 32.600 -0.458 0.000 1.573 183 M HN 0.526 nan 8.290 nan 0.000 0.531 184 Q N -2.517 117.360 119.800 0.128 0.000 2.506 184 Q HA -0.221 4.063 4.340 -0.093 0.000 0.268 184 Q C 0.456 176.628 176.000 0.288 0.000 1.002 184 Q CA 0.734 56.654 55.803 0.196 0.000 1.052 184 Q CB -2.914 25.872 28.738 0.079 0.000 1.383 184 Q HN 0.613 nan 8.270 nan 0.000 0.537 185 C N 0.174 119.637 119.300 0.271 0.000 3.183 185 C HA 0.284 4.688 4.460 -0.093 0.000 0.285 185 C C 1.205 176.363 174.990 0.280 0.000 1.313 185 C CA 0.560 59.666 59.018 0.146 0.000 1.711 185 C CB 0.083 27.925 27.740 0.169 0.000 2.135 185 C HN 0.613 nan 8.230 nan 0.000 0.651 186 S N -1.273 114.717 115.700 0.482 0.000 2.599 186 S HA 0.747 5.161 4.470 -0.093 0.000 0.287 186 S C -1.043 173.843 174.600 0.476 0.000 1.105 186 S CA -0.508 57.932 58.200 0.400 0.000 0.899 186 S CB 1.290 64.561 63.200 0.118 0.000 1.100 186 S HN 0.247 nan 8.310 nan 0.000 0.482 187 c N 0.797 119.616 118.600 0.364 0.000 2.561 187 c HA 1.018 5.532 4.570 -0.093 0.000 0.319 187 c C 0.889 175.154 174.090 0.292 0.000 1.198 187 c CA 0.222 56.705 56.329 0.257 0.000 1.665 187 c CB 1.103 43.665 42.510 0.086 0.000 2.258 187 c HN 1.273 nan 8.230 nan 0.000 0.493 188 G N 1.555 110.573 108.800 0.364 0.000 2.870 188 G HA2 0.606 4.510 3.960 -0.093 0.000 0.299 188 G HA3 0.606 4.510 3.960 -0.093 0.000 0.299 188 G C -1.129 173.938 174.900 0.278 0.000 1.324 188 G CA -0.424 44.933 45.100 0.428 0.000 0.808 188 G HN 0.510 nan 8.290 nan 0.000 0.535 189 I N 1.180 121.771 120.570 0.035 0.000 2.696 189 I HA 0.131 4.246 4.170 -0.093 0.000 0.284 189 I C -0.022 175.652 176.117 -0.738 0.000 1.129 189 I CA -0.492 60.601 61.300 -0.345 0.000 1.410 189 I CB 1.353 39.239 38.000 -0.191 0.000 1.399 189 I HN 0.357 nan 8.210 nan 0.000 0.579 190 D N 5.620 125.780 120.400 -0.400 0.000 2.416 190 D HA -0.008 4.576 4.640 -0.093 0.000 0.240 190 D C 0.295 176.483 176.300 -0.186 0.000 1.250 190 D CA 0.113 54.008 54.000 -0.174 0.000 0.967 190 D CB 0.091 40.879 40.800 -0.020 0.000 1.059 190 D HN 0.274 nan 8.370 nan 0.000 0.512 191 Y N 1.855 122.183 120.300 0.047 0.000 2.462 191 Y HA 0.068 4.563 4.550 -0.093 0.000 0.261 191 Y C 1.198 177.001 175.900 -0.161 0.000 1.146 191 Y CA -0.231 57.850 58.100 -0.031 0.000 1.283 191 Y CB -0.437 37.884 38.460 -0.231 0.000 1.090 191 Y HN 0.362 nan 8.280 nan 0.000 0.526 192 Y N 0.636 121.027 120.300 0.153 0.000 2.269 192 Y HA 0.018 4.512 4.550 -0.093 0.000 0.294 192 Y C 1.447 177.236 175.900 -0.184 0.000 1.120 192 Y CA 0.659 58.710 58.100 -0.081 0.000 1.159 192 Y CB -0.400 37.944 38.460 -0.194 0.000 1.024 192 Y HN -0.041 nan 8.280 nan 0.000 0.532 193 T N -3.123 111.492 114.554 0.102 0.000 2.932 193 T HA 0.362 4.656 4.350 -0.093 0.000 0.289 193 T C -2.434 172.354 174.700 0.146 0.000 1.039 193 T CA -2.404 59.748 62.100 0.087 0.000 1.024 193 T CB 2.393 71.343 68.868 0.136 0.000 1.090 193 T HN -0.268 nan 8.240 nan 0.000 0.496 194 P HA 0.055 nan 4.420 nan 0.000 0.230 194 P C 0.493 177.906 177.300 0.190 0.000 1.168 194 P CA 0.189 63.373 63.100 0.139 0.000 0.793 194 P CB -0.317 31.422 31.700 0.065 0.000 0.851 195 H N 1.155 120.273 119.070 0.081 0.000 1.661 195 H HA -0.185 4.315 4.556 -0.093 0.000 0.319 195 H C 0.619 176.000 175.328 0.088 0.000 0.783 195 H CA 0.434 56.528 56.048 0.076 0.000 1.065 195 H CB -0.553 29.255 29.762 0.076 0.000 1.497 195 H HN 0.312 nan 8.280 nan 0.000 0.257 196 E N 2.188 122.352 120.200 -0.060 0.000 2.118 196 E HA -0.229 4.065 4.350 -0.093 0.000 0.195 196 E C 1.952 178.503 176.600 -0.082 0.000 0.992 196 E CA 1.115 57.499 56.400 -0.026 0.000 0.804 196 E CB -0.039 29.643 29.700 -0.030 0.000 0.741 196 E HN 0.734 nan 8.360 nan 0.000 0.458 197 E N 0.070 120.095 120.200 -0.292 0.000 2.393 197 E HA -0.202 4.092 4.350 -0.093 0.000 0.201 197 E C 1.221 177.800 176.600 -0.035 0.000 1.025 197 E CA 1.168 57.424 56.400 -0.239 0.000 0.856 197 E CB 0.121 29.557 29.700 -0.440 0.000 0.771 197 E HN 0.064 nan 8.360 nan 0.000 0.526 198 T N -1.015 113.599 114.554 0.101 0.000 3.192 198 T HA 0.109 4.403 4.350 -0.093 0.000 0.295 198 T C -0.591 174.287 174.700 0.296 0.000 0.947 198 T CA 0.169 62.417 62.100 0.248 0.000 0.916 198 T CB -0.157 68.948 68.868 0.394 0.000 1.169 198 T HN 0.320 nan 8.240 nan 0.000 0.540 199 N N 2.394 121.244 118.700 0.251 0.000 2.696 199 N HA -0.153 4.531 4.740 -0.093 0.000 0.256 199 N C 0.435 176.213 175.510 0.447 0.000 1.031 199 N CA 0.399 53.648 53.050 0.331 0.000 0.730 199 N CB -0.686 37.999 38.487 0.329 0.000 0.894 199 N HN 0.308 nan 8.380 nan 0.000 0.544 200 N N 0.922 119.821 118.700 0.332 0.000 2.062 200 N HA -0.119 4.565 4.740 -0.093 0.000 0.191 200 N C 1.377 177.105 175.510 0.363 0.000 1.042 200 N CA 1.174 54.402 53.050 0.296 0.000 0.845 200 N CB -0.055 38.587 38.487 0.257 0.000 1.024 200 N HN 0.467 nan 8.380 nan 0.000 0.424 201 E N 0.865 121.305 120.200 0.400 0.000 2.086 201 E HA -0.182 4.112 4.350 -0.093 0.000 0.200 201 E C 2.031 178.887 176.600 0.428 0.000 1.012 201 E CA 1.605 58.310 56.400 0.508 0.000 0.812 201 E CB -0.468 29.450 29.700 0.363 0.000 0.743 201 E HN 0.508 nan 8.360 nan 0.000 0.453 202 S N 0.833 116.787 115.700 0.424 0.000 2.355 202 S HA -0.167 4.248 4.470 -0.093 0.000 0.222 202 S C 2.033 176.908 174.600 0.458 0.000 1.031 202 S CA 0.979 59.456 58.200 0.461 0.000 0.993 202 S CB -0.835 62.681 63.200 0.528 0.000 0.859 202 S HN 0.272 nan 8.310 nan 0.000 0.453 203 F N 2.699 122.792 119.950 0.239 0.000 2.161 203 F HA -0.052 4.420 4.527 -0.092 0.000 0.300 203 F C 2.148 177.870 175.800 -0.129 0.000 1.089 203 F CA 1.196 58.948 58.000 -0.413 0.000 1.282 203 F CB -0.338 38.047 39.000 -1.025 0.000 1.010 203 F HN 0.060 nan 8.300 nan 0.000 0.485 204 V N 0.751 120.684 119.914 0.032 0.000 2.427 204 V HA -0.301 3.763 4.120 -0.093 0.000 0.248 204 V C 2.319 178.364 176.094 -0.081 0.000 1.051 204 V CA 2.042 64.269 62.300 -0.121 0.000 1.048 204 V CB -0.559 30.878 31.823 -0.643 0.000 0.666 204 V HN 0.370 nan 8.190 nan 0.000 0.456 205 I N -0.996 119.579 120.570 0.007 0.000 2.439 205 I HA -0.193 3.921 4.170 -0.093 0.000 0.251 205 I C 2.450 178.627 176.117 0.100 0.000 1.139 205 I CA 1.438 62.806 61.300 0.112 0.000 1.438 205 I CB -0.499 37.615 38.000 0.190 0.000 1.085 205 I HN 0.391 nan 8.210 nan 0.000 0.427 206 Y N 1.815 122.048 120.300 -0.112 0.000 2.097 206 Y HA -0.315 4.179 4.550 -0.093 0.000 0.282 206 Y C 2.534 178.267 175.900 -0.278 0.000 1.152 206 Y CA 1.789 59.773 58.100 -0.195 0.000 1.136 206 Y CB -0.450 37.796 38.460 -0.357 0.000 0.975 206 Y HN 0.068 nan 8.280 nan 0.000 0.498 207 M N -1.209 117.953 119.600 -0.730 0.000 2.067 207 M HA -0.192 4.233 4.480 -0.093 0.000 0.260 207 M C 1.955 178.060 176.300 -0.324 0.000 1.069 207 M CA 2.095 56.992 55.300 -0.673 0.000 1.117 207 M CB -0.488 31.753 32.600 -0.598 0.000 1.334 207 M HN 0.306 nan 8.290 nan 0.000 0.407 208 F N -0.317 119.523 119.950 -0.184 0.000 2.269 208 F HA -0.174 4.297 4.527 -0.094 0.000 0.301 208 F C 2.048 177.871 175.800 0.039 0.000 1.082 208 F CA 1.016 59.004 58.000 -0.021 0.000 1.360 208 F CB -0.370 38.612 39.000 -0.030 0.000 1.041 208 F HN -0.003 nan 8.300 nan 0.000 0.512 209 V N -1.507 118.466 119.914 0.099 0.000 2.341 209 V HA -0.146 3.918 4.120 -0.093 0.000 0.240 209 V C 2.073 178.134 176.094 -0.056 0.000 1.035 209 V CA 1.162 63.489 62.300 0.045 0.000 1.033 209 V CB -0.400 31.461 31.823 0.064 0.000 0.678 209 V HN 0.035 nan 8.190 nan 0.000 0.464 210 V N -0.178 119.623 119.914 -0.188 0.000 2.283 210 V HA -0.142 3.922 4.120 -0.093 0.000 0.243 210 V C 1.825 177.731 176.094 -0.314 0.000 1.039 210 V CA 1.541 63.669 62.300 -0.288 0.000 1.016 210 V CB -0.772 30.735 31.823 -0.526 0.000 0.650 210 V HN 0.612 nan 8.190 nan 0.000 0.449 211 H N -2.058 116.913 119.070 -0.164 0.000 2.610 211 H HA 0.273 4.773 4.556 -0.093 0.000 0.302 211 H C 0.759 175.982 175.328 -0.175 0.000 1.063 211 H CA 0.204 56.154 56.048 -0.162 0.000 1.159 211 H CB 0.464 30.103 29.762 -0.205 0.000 1.427 211 H HN 0.515 nan 8.280 nan 0.000 0.553 212 F N -0.598 119.198 119.950 -0.258 0.000 1.759 212 F HA 0.095 4.567 4.527 -0.091 0.000 0.239 212 F C 1.360 177.073 175.800 -0.146 0.000 1.234 212 F CA -0.156 57.712 58.000 -0.220 0.000 1.313 212 F CB -0.440 38.419 39.000 -0.234 0.000 1.912 212 F HN -0.078 nan 8.300 nan 0.000 0.254 213 I N 1.665 122.087 120.570 -0.245 0.000 2.163 213 I HA -0.289 3.826 4.170 -0.093 0.000 0.243 213 I C 2.169 178.145 176.117 -0.235 0.000 1.085 213 I CA 2.092 63.208 61.300 -0.307 0.000 1.347 213 I CB -0.473 37.478 38.000 -0.082 0.000 1.044 213 I HN 0.254 nan 8.210 nan 0.000 0.408 214 I N 0.728 121.203 120.570 -0.159 0.000 2.076 214 I HA -0.212 3.902 4.170 -0.093 0.000 0.237 214 I C -0.313 175.696 176.117 -0.179 0.000 1.059 214 I CA 1.780 63.012 61.300 -0.114 0.000 1.317 214 I CB -1.865 36.117 38.000 -0.030 0.000 1.037 214 I HN 0.108 nan 8.210 nan 0.000 0.398 215 P HA -0.215 nan 4.420 nan 0.000 0.218 215 P C 1.842 178.957 177.300 -0.309 0.000 1.154 215 P CA 1.458 64.270 63.100 -0.479 0.000 0.872 215 P CB -0.015 31.123 31.700 -0.936 0.000 0.790 216 L N -1.422 119.624 121.223 -0.295 0.000 2.093 216 L HA -0.126 4.158 4.340 -0.093 0.000 0.208 216 L C 2.352 179.264 176.870 0.070 0.000 1.085 216 L CA 1.696 56.457 54.840 -0.132 0.000 0.755 216 L CB -1.309 40.630 42.059 -0.200 0.000 0.904 216 L HN 0.053 nan 8.230 nan 0.000 0.435 217 I N -1.114 119.453 120.570 -0.005 0.000 2.179 217 I HA -0.280 3.834 4.170 -0.093 0.000 0.242 217 I C 2.509 178.699 176.117 0.121 0.000 1.088 217 I CA 0.877 62.219 61.300 0.070 0.000 1.357 217 I CB -0.223 37.776 38.000 -0.002 0.000 1.051 217 I HN 0.007 nan 8.210 nan 0.000 0.409 218 V N 1.242 121.169 119.914 0.022 0.000 2.287 218 V HA -0.304 3.760 4.120 -0.093 0.000 0.248 218 V C 2.304 178.452 176.094 0.090 0.000 1.053 218 V CA 1.987 64.296 62.300 0.014 0.000 1.027 218 V CB -0.376 31.438 31.823 -0.014 0.000 0.646 218 V HN 0.317 nan 8.190 nan 0.000 0.447 219 I N -1.258 119.321 120.570 0.014 0.000 2.179 219 I HA -0.245 3.869 4.170 -0.093 0.000 0.242 219 I C 2.280 178.408 176.117 0.018 0.000 1.088 219 I CA 1.804 63.078 61.300 -0.043 0.000 1.357 219 I CB -0.392 37.478 38.000 -0.217 0.000 1.051 219 I HN 0.217 nan 8.210 nan 0.000 0.409 220 F N -0.030 119.954 119.950 0.058 0.000 2.333 220 F HA -0.213 4.257 4.527 -0.096 0.000 0.300 220 F C 2.138 178.047 175.800 0.181 0.000 1.083 220 F CA 1.301 59.365 58.000 0.107 0.000 1.395 220 F CB -0.489 38.540 39.000 0.049 0.000 1.056 220 F HN 0.011 nan 8.300 nan 0.000 0.529 221 F N -0.374 119.686 119.950 0.183 0.000 2.118 221 F HA -0.167 4.308 4.527 -0.087 0.000 0.293 221 F C 2.553 178.376 175.800 0.038 0.000 1.102 221 F CA 1.302 59.351 58.000 0.081 0.000 1.247 221 F CB -1.065 37.938 39.000 0.005 0.000 1.017 221 F HN -0.026 nan 8.300 nan 0.000 0.475 222 C N 0.356 119.861 119.300 0.341 0.000 2.421 222 C HA -0.194 4.210 4.460 -0.093 0.000 0.296 222 C C 2.447 177.538 174.990 0.168 0.000 1.470 222 C CA 1.001 60.132 59.018 0.188 0.000 1.779 222 C CB -2.408 25.433 27.740 0.167 0.000 1.715 222 C HN 0.657 nan 8.230 nan 0.000 0.564 223 Y N 0.507 120.828 120.300 0.036 0.000 2.510 223 Y HA 0.285 4.783 4.550 -0.085 0.000 0.273 223 Y C 2.070 177.978 175.900 0.014 0.000 1.119 223 Y CA 1.147 59.264 58.100 0.028 0.000 1.286 223 Y CB -0.498 37.976 38.460 0.022 0.000 1.061 223 Y HN 0.198 nan 8.280 nan 0.000 0.542 224 G N -0.395 108.314 108.800 -0.151 0.000 2.426 224 G HA2 -0.107 3.797 3.960 -0.093 0.000 0.214 224 G HA3 -0.107 3.797 3.960 -0.093 0.000 0.214 224 G C 1.233 175.990 174.900 -0.239 0.000 1.156 224 G CA 0.164 45.104 45.100 -0.265 0.000 0.802 224 G HN 0.262 nan 8.290 nan 0.000 0.534 225 Q N -0.364 119.311 119.800 -0.209 0.000 2.541 225 Q HA 0.106 4.390 4.340 -0.093 0.000 0.215 225 Q C 0.477 176.529 176.000 0.087 0.000 0.977 225 Q CA 0.572 56.370 55.803 -0.008 0.000 0.934 225 Q CB 0.256 29.082 28.738 0.146 0.000 0.988 225 Q HN 0.395 nan 8.270 nan 0.000 0.521 226 L N -0.809 120.397 121.223 -0.028 0.000 3.291 226 L HA 0.153 4.437 4.340 -0.093 0.000 0.307 226 L C 0.909 177.675 176.870 -0.173 0.000 1.303 226 L CA 0.095 54.909 54.840 -0.044 0.000 0.949 226 L CB 1.167 43.232 42.059 0.009 0.000 1.375 226 L HN -0.152 nan 8.230 nan 0.000 0.596 227 V N -1.014 118.799 119.914 -0.168 0.000 3.307 227 V HA 0.011 4.075 4.120 -0.093 0.000 0.253 227 V C 1.551 177.649 176.094 0.007 0.000 1.149 227 V CA 0.984 63.171 62.300 -0.189 0.000 1.112 227 V CB 0.361 32.065 31.823 -0.199 0.000 0.777 227 V HN 0.512 nan 8.190 nan 0.000 0.464 228 F N 0.326 120.216 119.950 -0.100 0.000 2.453 228 F HA 0.181 4.705 4.527 -0.004 0.000 0.284 228 F C 1.917 177.691 175.800 -0.043 0.000 1.065 228 F CA 1.692 59.656 58.000 -0.060 0.000 1.411 228 F CB -0.364 38.608 39.000 -0.048 0.000 1.131 228 F HN 0.093 nan 8.300 nan 0.000 0.582 229 T N 1.008 115.409 114.554 -0.255 0.000 2.645 229 T HA -0.043 4.251 4.350 -0.093 0.000 0.233 229 T C 0.528 175.095 174.700 -0.222 0.000 1.158 229 T CA 1.098 62.995 62.100 -0.338 0.000 1.610 229 T CB -0.856 67.919 68.868 -0.155 0.000 1.059 229 T HN -0.037 nan 8.240 nan 0.000 0.395 230 V N 2.613 122.457 119.914 -0.117 0.000 2.555 230 V HA 0.389 4.453 4.120 -0.093 0.000 0.286 230 V C -0.315 175.749 176.094 -0.049 0.000 1.044 230 V CA 0.210 62.469 62.300 -0.069 0.000 1.026 230 V CB 0.245 32.054 31.823 -0.024 0.000 0.981 230 V HN 0.476 nan 8.190 nan 0.000 0.480 231 K N 3.727 124.109 120.400 -0.029 0.000 2.092 231 K HA 0.496 4.760 4.320 -0.093 0.000 0.252 231 K C 0.308 176.924 176.600 0.027 0.000 0.988 231 K CA -0.858 55.430 56.287 0.002 0.000 0.837 231 K CB 0.772 33.266 32.500 -0.011 0.000 1.493 231 K HN 0.412 nan 8.250 nan 0.000 0.449 232 E N 0.425 120.649 120.200 0.040 0.000 2.482 232 E HA 0.008 4.303 4.350 -0.093 0.000 0.196 232 E C -0.087 176.527 176.600 0.024 0.000 1.047 232 E CA 0.246 56.671 56.400 0.042 0.000 0.869 232 E CB 0.109 29.840 29.700 0.050 0.000 0.836 232 E HN 0.481 nan 8.360 nan 0.000 0.520 233 A N 1.511 124.338 122.820 0.012 0.000 2.671 233 A HA 0.474 4.739 4.320 -0.093 0.000 0.306 233 A C 0.090 177.673 177.584 -0.003 0.000 1.473 233 A CA 0.086 52.124 52.037 0.003 0.000 1.155 233 A CB -0.136 18.860 19.000 -0.006 0.000 1.123 233 A HN 0.042 nan 8.150 nan 0.000 0.545 234 A N 2.690 125.512 122.820 0.004 0.000 2.646 234 A HA 0.692 4.956 4.320 -0.093 0.000 0.312 234 A C 0.605 178.192 177.584 0.004 0.000 1.245 234 A CA 0.140 52.179 52.037 0.003 0.000 0.755 234 A CB -0.059 18.947 19.000 0.010 0.000 1.132 234 A HN 1.644 nan 8.150 nan 0.000 0.458 235 A N 1.935 124.755 122.820 0.000 0.000 2.245 235 A HA 0.467 4.731 4.320 -0.093 0.000 0.279 235 A C 1.078 178.665 177.584 0.003 0.000 1.290 235 A CA 0.466 52.504 52.037 0.002 0.000 0.819 235 A CB -0.156 18.844 19.000 -0.001 0.000 1.173 235 A HN 1.024 nan 8.150 nan 0.000 0.508 236 Q N -0.738 119.064 119.800 0.004 0.000 2.552 236 Q HA 0.317 4.601 4.340 -0.093 0.000 0.191 236 Q C -0.547 175.455 176.000 0.003 0.000 1.171 236 Q CA 0.204 56.010 55.803 0.004 0.000 1.183 236 Q CB -0.899 27.841 28.738 0.004 0.000 2.088 236 Q HN 0.566 nan 8.270 nan 0.000 0.621 237 Q N 1.029 120.830 119.800 0.003 0.000 2.269 237 Q HA 0.026 4.310 4.340 -0.093 0.000 0.300 237 Q C -0.588 175.412 176.000 0.000 0.000 1.070 237 Q CA 1.137 56.941 55.803 0.002 0.000 0.957 237 Q CB -0.071 28.668 28.738 0.002 0.000 1.131 237 Q HN 0.517 nan 8.270 nan 0.000 0.377 238 Q N 0.820 120.619 119.800 -0.001 0.000 0.361 238 Q HA -0.292 3.992 4.340 -0.093 0.000 0.241 238 Q C -0.558 175.438 176.000 -0.006 0.000 1.096 238 Q CA 0.996 56.797 55.803 -0.003 0.000 0.205 238 Q CB -0.400 28.336 28.738 -0.003 0.000 5.642 238 Q HN 0.783 nan 8.270 nan 0.000 0.291 239 E N -1.197 118.997 120.200 -0.010 0.000 2.058 239 E HA 0.170 4.464 4.350 -0.093 0.000 0.189 239 E C -0.282 176.307 176.600 -0.018 0.000 0.942 239 E CA 0.819 57.210 56.400 -0.014 0.000 1.323 239 E CB 0.284 29.973 29.700 -0.018 0.000 3.151 239 E HN 0.548 nan 8.360 nan 0.000 0.878 240 S N -0.765 114.925 115.700 -0.016 0.000 3.172 240 S HA 0.603 5.017 4.470 -0.093 0.000 0.150 240 S C -1.227 173.365 174.600 -0.013 0.000 0.815 240 S CA 0.471 58.661 58.200 -0.017 0.000 1.474 240 S CB -0.198 62.987 63.200 -0.024 0.000 1.136 240 S HN 0.947 nan 8.310 nan 0.000 0.638 241 A N -0.434 122.380 122.820 -0.010 0.000 1.923 241 A HA 0.364 4.628 4.320 -0.093 0.000 0.322 241 A C 0.571 178.151 177.584 -0.006 0.000 0.702 241 A CA 0.142 52.175 52.037 -0.007 0.000 0.530 241 A CB -1.065 17.930 19.000 -0.008 0.000 1.493 241 A HN 0.260 nan 8.150 nan 0.000 0.353 242 T N 0.990 115.542 114.554 -0.003 0.000 2.849 242 T HA -0.126 4.169 4.350 -0.093 0.000 0.270 242 T C 2.023 176.723 174.700 0.000 0.000 1.066 242 T CA 2.450 64.550 62.100 -0.001 0.000 1.130 242 T CB -0.158 68.711 68.868 0.001 0.000 0.864 242 T HN 1.224 nan 8.240 nan 0.000 0.481 243 T N 1.023 115.576 114.554 -0.001 0.000 2.867 243 T HA -0.135 4.159 4.350 -0.093 0.000 0.268 243 T C 2.021 176.720 174.700 -0.003 0.000 1.057 243 T CA 1.262 63.362 62.100 -0.001 0.000 1.136 243 T CB -0.249 68.618 68.868 -0.002 0.000 0.874 243 T HN 0.340 nan 8.240 nan 0.000 0.466 244 Q N 0.198 119.993 119.800 -0.007 0.000 2.137 244 Q HA -0.025 4.259 4.340 -0.093 0.000 0.198 244 Q C 2.127 178.121 176.000 -0.010 0.000 0.960 244 Q CA 1.429 57.225 55.803 -0.013 0.000 0.847 244 Q CB -0.213 28.513 28.738 -0.019 0.000 0.915 244 Q HN 0.369 nan 8.270 nan 0.000 0.448 245 K N 0.066 120.462 120.400 -0.006 0.000 2.366 245 K HA 0.121 4.385 4.320 -0.093 0.000 0.198 245 K C 1.549 178.152 176.600 0.005 0.000 1.044 245 K CA 0.901 57.187 56.287 -0.002 0.000 0.973 245 K CB -0.123 32.376 32.500 -0.001 0.000 0.767 245 K HN 0.229 nan 8.250 nan 0.000 0.475 246 A N 0.092 122.916 122.820 0.006 0.000 2.132 246 A HA 0.050 4.314 4.320 -0.093 0.000 0.213 246 A C 1.586 179.178 177.584 0.014 0.000 1.154 246 A CA 0.660 52.705 52.037 0.013 0.000 0.753 246 A CB -0.114 18.894 19.000 0.013 0.000 0.826 246 A HN 0.174 nan 8.150 nan 0.000 0.469 247 E N 0.158 120.362 120.200 0.007 0.000 2.250 247 E HA -0.022 4.272 4.350 -0.093 0.000 0.192 247 E C 1.459 178.064 176.600 0.008 0.000 0.986 247 E CA 0.347 56.750 56.400 0.005 0.000 0.849 247 E CB -0.051 29.646 29.700 -0.004 0.000 0.797 247 E HN 0.361 nan 8.360 nan 0.000 0.482 248 K N 0.976 121.380 120.400 0.007 0.000 2.097 248 K HA -0.163 4.101 4.320 -0.093 0.000 0.205 248 K C 1.998 178.612 176.600 0.022 0.000 1.050 248 K CA 1.240 57.533 56.287 0.010 0.000 0.938 248 K CB -0.053 32.449 32.500 0.004 0.000 0.718 248 K HN 0.373 nan 8.250 nan 0.000 0.442 249 E N 0.356 120.571 120.200 0.025 0.000 2.152 249 E HA -0.082 4.212 4.350 -0.093 0.000 0.192 249 E C 1.810 178.434 176.600 0.040 0.000 0.983 249 E CA 0.800 57.221 56.400 0.035 0.000 0.818 249 E CB -0.342 29.380 29.700 0.037 0.000 0.758 249 E HN -0.130 nan 8.360 nan 0.000 0.467 250 V N 1.544 121.480 119.914 0.036 0.000 2.626 250 V HA -0.202 3.862 4.120 -0.093 0.000 0.252 250 V C 2.130 178.240 176.094 0.026 0.000 1.067 250 V CA 2.082 64.402 62.300 0.034 0.000 1.081 250 V CB -0.565 31.272 31.823 0.023 0.000 0.686 250 V HN 0.445 nan 8.190 nan 0.000 0.468 251 T N -0.257 114.315 114.554 0.029 0.000 2.896 251 T HA -0.072 4.222 4.350 -0.093 0.000 0.263 251 T C 2.004 176.732 174.700 0.046 0.000 1.050 251 T CA 0.883 63.006 62.100 0.038 0.000 1.140 251 T CB -0.148 68.747 68.868 0.046 0.000 0.877 251 T HN 0.481 nan 8.240 nan 0.000 0.457 252 R N 0.810 121.337 120.500 0.045 0.000 2.115 252 R HA 0.106 4.390 4.340 -0.093 0.000 0.230 252 R C 2.446 178.770 176.300 0.039 0.000 1.111 252 R CA 1.017 57.144 56.100 0.046 0.000 0.976 252 R CB -0.418 29.909 30.300 0.045 0.000 0.870 252 R HN 0.372 nan 8.270 nan 0.000 0.445 253 M N 0.849 120.474 119.600 0.041 0.000 2.156 253 M HA -0.110 4.314 4.480 -0.093 0.000 0.264 253 M C 1.951 178.264 176.300 0.021 0.000 1.067 253 M CA 1.443 56.769 55.300 0.043 0.000 1.131 253 M CB 0.175 32.810 32.600 0.058 0.000 1.368 253 M HN -0.059 nan 8.290 nan 0.000 0.416 254 V N 0.806 120.725 119.914 0.008 0.000 2.490 254 V HA -0.280 3.784 4.120 -0.093 0.000 0.250 254 V C 2.216 178.294 176.094 -0.027 0.000 1.061 254 V CA 1.608 63.900 62.300 -0.013 0.000 1.064 254 V CB -0.744 31.073 31.823 -0.011 0.000 0.670 254 V HN 0.517 nan 8.190 nan 0.000 0.461 255 I N -0.699 119.860 120.570 -0.018 0.000 2.353 255 I HA -0.151 3.963 4.170 -0.093 0.000 0.248 255 I C 2.258 178.339 176.117 -0.061 0.000 1.119 255 I CA 1.032 62.291 61.300 -0.067 0.000 1.417 255 I CB -0.193 37.785 38.000 -0.037 0.000 1.078 255 I HN 0.212 nan 8.210 nan 0.000 0.421 256 I N 0.479 121.043 120.570 -0.011 0.000 2.315 256 I HA -0.250 3.864 4.170 -0.093 0.000 0.248 256 I C 2.554 178.690 176.117 0.032 0.000 1.117 256 I CA 1.706 63.011 61.300 0.009 0.000 1.404 256 I CB -0.825 37.195 38.000 0.034 0.000 1.071 256 I HN 0.266 nan 8.210 nan 0.000 0.419 257 M N -0.095 119.537 119.600 0.053 0.000 2.108 257 M HA -0.189 4.235 4.480 -0.093 0.000 0.261 257 M C 2.378 178.752 176.300 0.124 0.000 1.066 257 M CA 1.488 56.862 55.300 0.124 0.000 1.107 257 M CB -0.472 32.169 32.600 0.068 0.000 1.356 257 M HN 0.027 nan 8.290 nan 0.000 0.406 258 V N 0.667 120.587 119.914 0.011 0.000 2.261 258 V HA -0.261 3.803 4.120 -0.093 0.000 0.246 258 V C 2.378 178.493 176.094 0.034 0.000 1.047 258 V CA 1.439 63.721 62.300 -0.030 0.000 1.015 258 V CB -0.676 31.023 31.823 -0.208 0.000 0.642 258 V HN 0.385 nan 8.190 nan 0.000 0.446 259 I N 0.933 121.489 120.570 -0.024 0.000 2.118 259 I HA -0.313 3.801 4.170 -0.093 0.000 0.241 259 I C 2.763 178.885 176.117 0.008 0.000 1.070 259 I CA 2.285 63.580 61.300 -0.009 0.000 1.327 259 I CB -1.689 36.295 38.000 -0.026 0.000 1.034 259 I HN 0.346 nan 8.210 nan 0.000 0.405 260 A N 0.642 123.439 122.820 -0.038 0.000 1.908 260 A HA -0.268 3.996 4.320 -0.093 0.000 0.218 260 A C 2.327 179.786 177.584 -0.208 0.000 1.181 260 A CA 1.639 53.526 52.037 -0.251 0.000 0.627 260 A CB -1.137 17.586 19.000 -0.462 0.000 0.818 260 A HN 0.422 nan 8.150 nan 0.000 0.445 261 F N 0.613 120.555 119.950 -0.012 0.000 2.102 261 F HA -0.163 4.308 4.527 -0.093 0.000 0.298 261 F C 1.909 177.859 175.800 0.250 0.000 1.105 261 F CA 1.839 59.989 58.000 0.250 0.000 1.239 261 F CB -0.243 38.904 39.000 0.244 0.000 0.991 261 F HN 0.153 nan 8.300 nan 0.000 0.474 262 L N 0.093 121.495 121.223 0.298 0.000 2.017 262 L HA -0.247 4.037 4.340 -0.093 0.000 0.208 262 L C 2.478 179.408 176.870 0.100 0.000 1.073 262 L CA 1.565 56.540 54.840 0.225 0.000 0.745 262 L CB -0.791 41.401 42.059 0.222 0.000 0.894 262 L HN 0.175 nan 8.230 nan 0.000 0.432 263 I N -1.162 119.436 120.570 0.046 0.000 2.335 263 I HA -0.353 3.761 4.170 -0.093 0.000 0.251 263 I C 2.669 178.833 176.117 0.079 0.000 1.129 263 I CA 0.968 62.294 61.300 0.043 0.000 1.402 263 I CB -0.363 37.648 38.000 0.019 0.000 1.069 263 I HN 0.425 nan 8.210 nan 0.000 0.424 264 C N -0.327 118.917 119.300 -0.092 0.000 2.492 264 C HA -0.093 4.311 4.460 -0.093 0.000 0.279 264 C C 2.300 176.977 174.990 -0.521 0.000 1.335 264 C CA 0.317 59.130 59.018 -0.341 0.000 1.734 264 C CB -0.873 26.509 27.740 -0.598 0.000 2.027 264 C HN 0.665 nan 8.230 nan 0.000 0.496 265 W N -1.308 119.853 121.300 -0.232 0.000 2.915 265 W HA 0.293 4.896 4.660 -0.094 0.000 0.276 265 W C 1.859 178.352 176.519 -0.043 0.000 1.215 265 W CA -0.404 56.820 57.345 -0.203 0.000 1.514 265 W CB -0.443 28.695 29.460 -0.536 0.000 1.017 265 W HN 0.015 nan 8.180 nan 0.000 0.598 266 L N 2.037 123.373 121.223 0.189 0.000 2.042 266 L HA -0.138 4.146 4.340 -0.093 0.000 0.210 266 L C -0.065 176.872 176.870 0.112 0.000 1.076 266 L CA 2.096 57.050 54.840 0.190 0.000 0.749 266 L CB -2.018 40.152 42.059 0.185 0.000 0.893 266 L HN -0.187 nan 8.230 nan 0.000 0.432 267 P HA -0.257 nan 4.420 nan 0.000 0.215 267 P C 1.623 178.933 177.300 0.018 0.000 1.157 267 P CA 1.579 64.695 63.100 0.026 0.000 0.863 267 P CB -0.244 31.456 31.700 -0.000 0.000 0.787 268 Y N 1.352 121.635 120.300 -0.029 0.000 2.200 268 Y HA -0.060 4.434 4.550 -0.094 0.000 0.290 268 Y C 2.619 178.499 175.900 -0.034 0.000 1.137 268 Y CA 1.900 59.984 58.100 -0.025 0.000 1.163 268 Y CB -1.056 37.420 38.460 0.027 0.000 0.988 268 Y HN -0.067 nan 8.280 nan 0.000 0.518 269 A N 0.207 123.041 122.820 0.024 0.000 1.902 269 A HA -0.096 4.168 4.320 -0.093 0.000 0.217 269 A C 2.466 180.004 177.584 -0.077 0.000 1.181 269 A CA 1.711 53.653 52.037 -0.159 0.000 0.623 269 A CB -1.712 17.062 19.000 -0.375 0.000 0.818 269 A HN 0.605 nan 8.150 nan 0.000 0.443 270 G N -0.430 108.352 108.800 -0.031 0.000 2.459 270 G HA2 -0.154 3.750 3.960 -0.093 0.000 0.217 270 G HA3 -0.154 3.750 3.960 -0.093 0.000 0.217 270 G C 1.515 176.403 174.900 -0.020 0.000 1.183 270 G CA 1.348 46.471 45.100 0.038 0.000 0.776 270 G HN 0.334 nan 8.290 nan 0.000 0.552 271 V N 1.636 121.419 119.914 -0.219 0.000 2.407 271 V HA -0.129 3.935 4.120 -0.093 0.000 0.248 271 V C 3.309 179.165 176.094 -0.395 0.000 1.055 271 V CA 1.964 64.022 62.300 -0.403 0.000 1.049 271 V CB -0.872 30.513 31.823 -0.729 0.000 0.662 271 V HN 0.502 nan 8.190 nan 0.000 0.455 272 A N -0.217 122.277 122.820 -0.545 0.000 1.858 272 A HA -0.247 4.017 4.320 -0.093 0.000 0.216 272 A C 2.118 179.403 177.584 -0.498 0.000 1.190 272 A CA 2.052 53.594 52.037 -0.826 0.000 0.617 272 A CB -0.756 17.571 19.000 -1.122 0.000 0.827 272 A HN 0.514 nan 8.150 nan 0.000 0.443 273 F N -0.870 118.867 119.950 -0.355 0.000 2.171 273 F HA -0.161 4.311 4.527 -0.092 0.000 0.300 273 F C 2.041 177.761 175.800 -0.133 0.000 1.090 273 F CA 1.542 59.291 58.000 -0.419 0.000 1.293 273 F CB -0.547 38.194 39.000 -0.431 0.000 1.013 273 F HN 0.401 nan 8.300 nan 0.000 0.486 274 Y N 0.665 120.837 120.300 -0.213 0.000 2.089 274 Y HA -0.229 4.265 4.550 -0.093 0.000 0.282 274 Y C 2.333 178.186 175.900 -0.078 0.000 1.139 274 Y CA 2.265 60.293 58.100 -0.120 0.000 1.123 274 Y CB -0.714 37.731 38.460 -0.024 0.000 0.980 274 Y HN 0.073 nan 8.280 nan 0.000 0.493 275 I N -0.658 119.883 120.570 -0.048 0.000 2.145 275 I HA -0.376 3.738 4.170 -0.093 0.000 0.244 275 I C 2.281 178.293 176.117 -0.174 0.000 1.075 275 I CA 1.871 63.059 61.300 -0.187 0.000 1.332 275 I CB -0.583 37.165 38.000 -0.421 0.000 1.033 275 I HN 0.292 nan 8.210 nan 0.000 0.410 276 F N 1.818 121.549 119.950 -0.364 0.000 2.161 276 F HA -0.240 4.231 4.527 -0.093 0.000 0.300 276 F C 2.645 178.211 175.800 -0.390 0.000 1.089 276 F CA 1.935 59.748 58.000 -0.313 0.000 1.282 276 F CB -0.493 38.315 39.000 -0.321 0.000 1.010 276 F HN 0.130 nan 8.300 nan 0.000 0.485 277 T N -3.612 110.602 114.554 -0.567 0.000 3.144 277 T HA 0.089 4.383 4.350 -0.093 0.000 0.249 277 T C 0.054 174.227 174.700 -0.877 0.000 1.089 277 T CA 0.403 62.054 62.100 -0.748 0.000 0.989 277 T CB -0.669 67.689 68.868 -0.851 0.000 0.992 277 T HN 0.420 nan 8.240 nan 0.000 0.540 278 H N 0.464 119.243 119.070 -0.485 0.000 2.924 278 H HA 0.356 4.856 4.556 -0.093 0.000 0.229 278 H C -0.379 174.890 175.328 -0.100 0.000 1.345 278 H CA -0.754 55.087 56.048 -0.345 0.000 1.044 278 H CB 0.071 29.491 29.762 -0.570 0.000 2.221 278 H HN 0.371 nan 8.280 nan 0.000 0.574 279 Q N 0.233 119.995 119.800 -0.064 0.000 2.315 279 Q HA 0.238 4.522 4.340 -0.093 0.000 0.289 279 Q C 1.077 177.137 176.000 0.100 0.000 1.044 279 Q CA 1.259 57.079 55.803 0.029 0.000 0.920 279 Q CB 0.685 29.360 28.738 -0.104 0.000 1.214 279 Q HN 0.775 nan 8.270 nan 0.000 0.392 280 G N 1.299 110.215 108.800 0.194 0.000 2.234 280 G HA2 -0.351 3.553 3.960 -0.093 0.000 0.260 280 G HA3 -0.351 3.553 3.960 -0.093 0.000 0.260 280 G C 0.330 175.315 174.900 0.142 0.000 0.987 280 G CA 0.293 45.502 45.100 0.181 0.000 0.625 280 G HN 0.810 nan 8.290 nan 0.000 0.532 281 S N -0.057 115.769 115.700 0.209 0.000 2.587 281 S HA 0.389 4.803 4.470 -0.093 0.000 0.260 281 S C 0.143 174.760 174.600 0.028 0.000 1.353 281 S CA 0.468 58.775 58.200 0.177 0.000 0.995 281 S CB 1.378 64.764 63.200 0.310 0.000 0.912 281 S HN 0.270 nan 8.310 nan 0.000 0.568 282 D N 1.186 121.593 120.400 0.011 0.000 2.619 282 D HA 0.317 4.901 4.640 -0.093 0.000 0.224 282 D C -0.510 175.743 176.300 -0.078 0.000 1.133 282 D CA -0.564 53.377 54.000 -0.098 0.000 1.017 282 D CB -1.121 39.641 40.800 -0.064 0.000 1.077 282 D HN 0.448 nan 8.370 nan 0.000 0.503 283 F N -0.765 119.220 119.950 0.059 0.000 2.497 283 F HA 0.877 5.349 4.527 -0.093 0.000 0.331 283 F C 0.714 176.581 175.800 0.112 0.000 1.060 283 F CA -1.159 56.817 58.000 -0.040 0.000 0.989 283 F CB 0.896 39.868 39.000 -0.047 0.000 1.245 283 F HN -0.019 nan 8.300 nan 0.000 0.486 284 G N -0.524 108.477 108.800 0.335 0.000 3.108 284 G HA2 0.535 4.439 3.960 -0.093 0.000 0.268 284 G HA3 0.535 4.439 3.960 -0.093 0.000 0.268 284 G C -2.368 172.787 174.900 0.425 0.000 1.361 284 G CA -1.718 43.565 45.100 0.304 0.000 1.047 284 G HN 0.434 nan 8.290 nan 0.000 0.540 285 P HA -0.061 nan 4.420 nan 0.000 0.218 285 P C 1.537 178.931 177.300 0.157 0.000 1.148 285 P CA 0.858 64.082 63.100 0.205 0.000 0.822 285 P CB 0.239 31.984 31.700 0.075 0.000 0.784 286 I N -2.018 118.634 120.570 0.137 0.000 3.059 286 I HA -0.088 4.026 4.170 -0.093 0.000 0.270 286 I C 2.286 178.507 176.117 0.175 0.000 1.238 286 I CA 0.268 61.614 61.300 0.075 0.000 1.478 286 I CB -1.700 36.316 38.000 0.026 0.000 1.097 286 I HN -0.150 nan 8.210 nan 0.000 0.455 287 F N 2.234 122.237 119.950 0.089 0.000 2.043 287 F HA -0.284 4.187 4.527 -0.093 0.000 0.297 287 F C 2.466 178.308 175.800 0.071 0.000 1.121 287 F CA 2.048 60.095 58.000 0.078 0.000 1.199 287 F CB -0.306 38.788 39.000 0.156 0.000 0.968 287 F HN 0.070 nan 8.300 nan 0.000 0.478 288 M N -0.626 119.008 119.600 0.057 0.000 2.510 288 M HA 0.052 4.476 4.480 -0.093 0.000 0.256 288 M C 1.782 178.168 176.300 0.145 0.000 1.132 288 M CA 1.243 56.536 55.300 -0.011 0.000 1.105 288 M CB -0.859 31.832 32.600 0.152 0.000 1.375 288 M HN 0.032 nan 8.290 nan 0.000 0.477 289 T N 1.189 115.828 114.554 0.141 0.000 2.708 289 T HA -0.073 4.221 4.350 -0.093 0.000 0.266 289 T C 1.759 176.539 174.700 0.134 0.000 1.037 289 T CA 1.690 63.877 62.100 0.145 0.000 1.146 289 T CB -0.187 68.646 68.868 -0.058 0.000 0.865 289 T HN 0.257 nan 8.240 nan 0.000 0.435 290 I N 2.103 122.691 120.570 0.029 0.000 2.099 290 I HA -0.106 4.008 4.170 -0.093 0.000 0.239 290 I C -0.339 175.837 176.117 0.099 0.000 1.066 290 I CA 1.437 62.740 61.300 0.004 0.000 1.324 290 I CB -2.759 35.211 38.000 -0.050 0.000 1.037 290 I HN 0.219 nan 8.210 nan 0.000 0.401 291 P HA -0.125 nan 4.420 nan 0.000 0.216 291 P C 1.604 179.056 177.300 0.253 0.000 1.153 291 P CA 2.119 65.311 63.100 0.154 0.000 0.848 291 P CB 0.026 31.766 31.700 0.067 0.000 0.787 292 A N -0.699 122.323 122.820 0.336 0.000 1.902 292 A HA -0.150 4.114 4.320 -0.093 0.000 0.217 292 A C 2.057 179.662 177.584 0.035 0.000 1.181 292 A CA 1.366 53.553 52.037 0.248 0.000 0.623 292 A CB -1.696 17.539 19.000 0.391 0.000 0.818 292 A HN 0.069 nan 8.150 nan 0.000 0.443 293 F N -1.973 117.991 119.950 0.023 0.000 2.367 293 F HA 0.060 4.531 4.527 -0.093 0.000 0.298 293 F C 1.841 177.685 175.800 0.074 0.000 1.094 293 F CA 0.728 58.745 58.000 0.029 0.000 1.409 293 F CB -0.388 38.582 39.000 -0.050 0.000 1.064 293 F HN 0.358 nan 8.300 nan 0.000 0.528 294 F N 0.849 120.830 119.950 0.052 0.000 2.146 294 F HA -0.061 4.410 4.527 -0.094 0.000 0.298 294 F C 2.285 178.007 175.800 -0.131 0.000 1.096 294 F CA 1.219 59.217 58.000 -0.004 0.000 1.275 294 F CB -0.693 38.263 39.000 -0.073 0.000 1.008 294 F HN -0.109 nan 8.300 nan 0.000 0.480 295 A N 0.235 122.790 122.820 -0.442 0.000 2.125 295 A HA -0.181 4.083 4.320 -0.093 0.000 0.219 295 A C 2.067 179.220 177.584 -0.718 0.000 1.156 295 A CA 1.380 52.857 52.037 -0.934 0.000 0.671 295 A CB -0.792 17.374 19.000 -1.390 0.000 0.794 295 A HN 0.509 nan 8.150 nan 0.000 0.459 296 K N -0.099 120.061 120.400 -0.399 0.000 2.504 296 K HA -0.056 4.208 4.320 -0.093 0.000 0.195 296 K C 1.521 178.067 176.600 -0.090 0.000 1.036 296 K CA 1.264 57.439 56.287 -0.187 0.000 0.984 296 K CB -0.253 32.006 32.500 -0.401 0.000 0.788 296 K HN 0.698 nan 8.250 nan 0.000 0.488 297 T N -1.660 112.752 114.554 -0.236 0.000 3.160 297 T HA -0.049 4.245 4.350 -0.093 0.000 0.257 297 T C 1.759 176.476 174.700 0.028 0.000 1.147 297 T CA 0.768 62.784 62.100 -0.139 0.000 1.064 297 T CB -0.174 68.538 68.868 -0.260 0.000 0.949 297 T HN 0.128 nan 8.240 nan 0.000 0.526 298 S N 1.220 116.933 115.700 0.022 0.000 2.474 298 S HA 0.215 4.629 4.470 -0.093 0.000 0.235 298 S C 2.031 176.577 174.600 -0.089 0.000 0.997 298 S CA 0.309 58.566 58.200 0.095 0.000 0.949 298 S CB -0.512 62.848 63.200 0.266 0.000 0.766 298 S HN 0.676 nan 8.310 nan 0.000 0.517 299 A N 0.831 123.659 122.820 0.013 0.000 2.259 299 A HA 0.510 4.774 4.320 -0.093 0.000 0.208 299 A C 1.726 179.272 177.584 -0.063 0.000 1.201 299 A CA 0.531 52.536 52.037 -0.054 0.000 0.824 299 A CB -0.428 18.520 19.000 -0.086 0.000 0.838 299 A HN 1.180 nan 8.150 nan 0.000 0.485 300 V N -5.022 114.851 119.914 -0.069 0.000 3.264 300 V HA 0.093 4.157 4.120 -0.093 0.000 0.262 300 V C 1.647 177.735 176.094 -0.011 0.000 1.616 300 V CA 0.666 62.947 62.300 -0.032 0.000 1.033 300 V CB -1.353 30.478 31.823 0.013 0.000 0.865 300 V HN 0.489 nan 8.190 nan 0.000 0.420 301 Y N 2.031 122.330 120.300 -0.001 0.000 2.373 301 Y HA 0.216 4.710 4.550 -0.093 0.000 0.293 301 Y C 1.838 177.753 175.900 0.026 0.000 1.129 301 Y CA 1.720 59.826 58.100 0.009 0.000 1.226 301 Y CB -1.464 36.991 38.460 -0.008 0.000 1.000 301 Y HN 0.317 nan 8.280 nan 0.000 0.549 302 N N 1.441 119.937 118.700 -0.340 0.000 2.084 302 N HA -0.087 4.598 4.740 -0.093 0.000 0.190 302 N C -1.037 174.458 175.510 -0.024 0.000 1.030 302 N CA 1.714 54.661 53.050 -0.171 0.000 0.849 302 N CB -0.848 37.447 38.487 -0.320 0.000 1.012 302 N HN 0.277 nan 8.380 nan 0.000 0.423 303 P HA -0.101 nan 4.420 nan 0.000 0.219 303 P C 1.136 178.528 177.300 0.154 0.000 1.146 303 P CA 0.793 63.950 63.100 0.093 0.000 0.808 303 P CB 0.157 31.901 31.700 0.074 0.000 0.779 304 V N -0.438 119.552 119.914 0.126 0.000 2.307 304 V HA -0.224 3.840 4.120 -0.093 0.000 0.245 304 V C 2.316 178.502 176.094 0.152 0.000 1.045 304 V CA 1.576 63.956 62.300 0.134 0.000 1.024 304 V CB -1.050 30.848 31.823 0.126 0.000 0.651 304 V HN 0.054 nan 8.190 nan 0.000 0.449 305 I N -1.055 119.616 120.570 0.168 0.000 2.127 305 I HA -0.303 3.811 4.170 -0.093 0.000 0.241 305 I C 2.471 178.703 176.117 0.191 0.000 1.075 305 I CA 2.099 63.495 61.300 0.160 0.000 1.334 305 I CB -0.621 37.476 38.000 0.161 0.000 1.040 305 I HN 0.300 nan 8.210 nan 0.000 0.405 306 Y N 1.918 122.224 120.300 0.010 0.000 2.014 306 Y HA -0.299 4.195 4.550 -0.093 0.000 0.272 306 Y C 2.478 178.434 175.900 0.094 0.000 1.164 306 Y CA 1.620 59.695 58.100 -0.042 0.000 1.114 306 Y CB -0.805 37.514 38.460 -0.235 0.000 0.961 306 Y HN 0.064 nan 8.280 nan 0.000 0.489 307 I N -0.404 120.301 120.570 0.226 0.000 2.423 307 I HA -0.359 3.755 4.170 -0.093 0.000 0.254 307 I C 2.296 178.479 176.117 0.109 0.000 1.151 307 I CA 1.350 62.757 61.300 0.179 0.000 1.421 307 I CB -0.381 37.714 38.000 0.158 0.000 1.079 307 I HN 0.322 nan 8.210 nan 0.000 0.431 308 M N -1.005 118.665 119.600 0.116 0.000 2.516 308 M HA 0.100 4.524 4.480 -0.093 0.000 0.259 308 M C 1.565 177.916 176.300 0.084 0.000 1.146 308 M CA 0.938 56.289 55.300 0.085 0.000 1.122 308 M CB 0.285 32.934 32.600 0.082 0.000 1.341 308 M HN 0.216 nan 8.290 nan 0.000 0.478 309 M N -0.688 118.979 119.600 0.111 0.000 2.412 309 M HA 0.192 4.616 4.480 -0.093 0.000 0.315 309 M C 0.016 176.384 176.300 0.113 0.000 1.092 309 M CA 0.107 55.468 55.300 0.102 0.000 0.974 309 M CB 0.436 33.098 32.600 0.103 0.000 1.437 309 M HN 0.070 nan 8.290 nan 0.000 0.524 310 N N 1.354 120.124 118.700 0.116 0.000 2.609 310 N HA 0.101 4.785 4.740 -0.093 0.000 0.268 310 N C 0.309 175.859 175.510 0.066 0.000 1.106 310 N CA 0.130 53.247 53.050 0.112 0.000 0.823 310 N CB 1.451 40.038 38.487 0.167 0.000 1.263 310 N HN -0.021 nan 8.380 nan 0.000 0.533 311 K N 2.369 122.798 120.400 0.048 0.000 2.034 311 K HA -0.232 4.032 4.320 -0.093 0.000 0.214 311 K C 1.788 178.391 176.600 0.005 0.000 1.051 311 K CA 1.954 58.253 56.287 0.021 0.000 0.931 311 K CB -0.032 32.480 32.500 0.021 0.000 0.715 311 K HN 0.617 nan 8.250 nan 0.000 0.446 312 Q N -0.983 118.834 119.800 0.028 0.000 2.002 312 Q HA -0.204 4.080 4.340 -0.093 0.000 0.204 312 Q C 2.075 178.069 176.000 -0.010 0.000 0.988 312 Q CA 2.107 57.924 55.803 0.023 0.000 0.843 312 Q CB -0.401 28.372 28.738 0.057 0.000 0.908 312 Q HN 0.429 nan 8.270 nan 0.000 0.420 313 F N 1.256 121.110 119.950 -0.160 0.000 2.161 313 F HA -0.183 4.288 4.527 -0.093 0.000 0.300 313 F C 2.464 178.097 175.800 -0.278 0.000 1.089 313 F CA 1.867 59.681 58.000 -0.310 0.000 1.282 313 F CB -0.224 38.327 39.000 -0.749 0.000 1.010 313 F HN 0.030 nan 8.300 nan 0.000 0.485 314 R N 0.542 120.897 120.500 -0.240 0.000 2.073 314 R HA -0.198 4.086 4.340 -0.093 0.000 0.234 314 R C 2.017 178.161 176.300 -0.259 0.000 1.134 314 R CA 2.192 58.143 56.100 -0.249 0.000 0.952 314 R CB -0.711 29.542 30.300 -0.078 0.000 0.850 314 R HN 0.435 nan 8.270 nan 0.000 0.433 315 N N -0.583 118.018 118.700 -0.165 0.000 2.244 315 N HA -0.149 4.535 4.740 -0.093 0.000 0.183 315 N C 1.818 177.252 175.510 -0.127 0.000 1.016 315 N CA 1.118 54.100 53.050 -0.114 0.000 0.866 315 N CB -0.068 38.384 38.487 -0.058 0.000 0.980 315 N HN 0.273 nan 8.380 nan 0.000 0.430 316 C N 0.632 119.824 119.300 -0.181 0.000 2.440 316 C HA 0.002 4.406 4.460 -0.093 0.000 0.278 316 C C 2.720 177.533 174.990 -0.294 0.000 1.295 316 C CA 0.342 59.301 59.018 -0.098 0.000 1.738 316 C CB -0.763 26.933 27.740 -0.073 0.000 1.987 316 C HN 0.515 nan 8.230 nan 0.000 0.492 317 M N 0.103 119.371 119.600 -0.553 0.000 2.099 317 M HA -0.119 4.305 4.480 -0.093 0.000 0.262 317 M C 2.289 178.434 176.300 -0.259 0.000 1.067 317 M CA 1.818 56.803 55.300 -0.525 0.000 1.124 317 M CB -0.462 31.727 32.600 -0.686 0.000 1.353 317 M HN 0.245 nan 8.290 nan 0.000 0.410 318 V N 0.453 120.247 119.914 -0.201 0.000 2.332 318 V HA -0.266 3.798 4.120 -0.093 0.000 0.248 318 V C 2.036 178.089 176.094 -0.069 0.000 1.055 318 V CA 2.733 64.966 62.300 -0.113 0.000 1.038 318 V CB -0.701 31.069 31.823 -0.089 0.000 0.651 318 V HN 0.678 nan 8.190 nan 0.000 0.450 319 T N -0.404 114.124 114.554 -0.043 0.000 2.746 319 T HA -0.181 4.113 4.350 -0.093 0.000 0.267 319 T C 1.828 176.551 174.700 0.038 0.000 1.039 319 T CA 2.163 64.270 62.100 0.011 0.000 1.142 319 T CB -0.533 68.370 68.868 0.058 0.000 0.866 319 T HN 0.624 nan 8.240 nan 0.000 0.444 320 T N 2.414 116.997 114.554 0.049 0.000 2.788 320 T HA 0.048 4.342 4.350 -0.093 0.000 0.268 320 T C 1.920 176.623 174.700 0.005 0.000 1.044 320 T CA 0.849 62.992 62.100 0.071 0.000 1.139 320 T CB -0.381 68.491 68.868 0.006 0.000 0.867 320 T HN 0.278 nan 8.240 nan 0.000 0.454 321 L N 0.228 121.423 121.223 -0.047 0.000 2.217 321 L HA 0.022 4.306 4.340 -0.093 0.000 0.211 321 L C 1.605 178.454 176.870 -0.036 0.000 1.107 321 L CA 0.544 55.350 54.840 -0.057 0.000 0.783 321 L CB -0.349 41.665 42.059 -0.074 0.000 0.919 321 L HN 0.294 nan 8.230 nan 0.000 0.442 322 C N -0.682 118.604 119.300 -0.024 0.000 2.319 322 C HA 0.198 4.602 4.460 -0.093 0.000 0.350 322 C C 1.921 176.908 174.990 -0.005 0.000 1.326 322 C CA -1.093 57.915 59.018 -0.017 0.000 1.737 322 C CB -2.118 25.612 27.740 -0.018 0.000 1.988 322 C HN 0.730 nan 8.230 nan 0.000 0.582 323 C N 0.908 120.209 119.300 0.002 0.000 5.884 323 C HA -0.332 4.072 4.460 -0.093 0.000 0.328 323 C C 2.771 177.771 174.990 0.016 0.000 2.433 323 C CA 1.696 60.723 59.018 0.015 0.000 2.197 323 C CB -1.817 25.927 27.740 0.007 0.000 3.236 323 C HN 0.695 nan 8.230 nan 0.000 0.260 324 G N 0.030 108.833 108.800 0.006 0.000 2.957 324 G HA2 -0.121 3.783 3.960 -0.093 0.000 0.207 324 G HA3 -0.121 3.783 3.960 -0.093 0.000 0.207 324 G C 1.223 176.121 174.900 -0.004 0.000 1.389 324 G CA 2.307 47.407 45.100 -0.000 0.000 0.796 324 G HN 0.861 nan 8.290 nan 0.000 0.704 325 K N -2.638 117.756 120.400 -0.009 0.000 3.157 325 K HA 0.092 4.356 4.320 -0.093 0.000 0.227 325 K C 0.239 176.830 176.600 -0.014 0.000 2.067 325 K CA -0.099 56.179 56.287 -0.015 0.000 1.439 325 K CB 0.217 32.703 32.500 -0.023 0.000 2.372 325 K HN 0.101 nan 8.250 nan 0.000 0.557 326 N N 3.036 121.727 118.700 -0.015 0.000 2.722 326 N HA -0.134 4.550 4.740 -0.093 0.000 0.274 326 N C -2.084 173.415 175.510 -0.018 0.000 0.987 326 N CA 0.854 53.895 53.050 -0.015 0.000 0.817 326 N CB -0.206 38.273 38.487 -0.014 0.000 0.921 326 N HN 0.342 nan 8.380 nan 0.000 0.565 327 P HA -0.098 nan 4.420 nan 0.000 0.221 327 P C 1.418 178.706 177.300 -0.020 0.000 1.155 327 P CA 0.207 63.294 63.100 -0.021 0.000 0.812 327 P CB 0.487 32.174 31.700 -0.022 0.000 0.801 328 L N -1.879 119.334 121.223 -0.017 0.000 5.154 328 L HA -0.342 3.943 4.340 -0.093 0.000 0.053 328 L C 1.924 178.786 176.870 -0.014 0.000 3.137 328 L CA 2.312 57.144 54.840 -0.014 0.000 1.466 328 L CB -2.891 39.159 42.059 -0.014 0.000 2.980 328 L HN 0.334 nan 8.230 nan 0.000 0.938 329 G N 0.694 109.486 108.800 -0.013 0.000 2.998 329 G HA2 -0.410 3.494 3.960 -0.093 0.000 0.855 329 G HA3 -0.410 3.494 3.960 -0.093 0.000 0.855 329 G C 0.812 175.706 174.900 -0.010 0.000 1.032 329 G CA 1.306 46.399 45.100 -0.012 0.000 0.804 329 G HN 0.884 nan 8.290 nan 0.000 0.970 330 D N -0.753 119.641 120.400 -0.010 0.000 2.379 330 D HA 0.045 4.629 4.640 -0.093 0.000 0.208 330 D C 1.325 177.619 176.300 -0.010 0.000 1.065 330 D CA 1.113 55.108 54.000 -0.008 0.000 0.848 330 D CB 0.037 40.834 40.800 -0.006 0.000 0.949 330 D HN 0.484 nan 8.370 nan 0.000 0.509 331 D N -0.120 120.272 120.400 -0.013 0.000 2.580 331 D HA -0.208 4.376 4.640 -0.093 0.000 0.203 331 D C 0.868 177.160 176.300 -0.014 0.000 1.389 331 D CA 1.500 55.491 54.000 -0.015 0.000 1.843 331 D CB -0.561 40.230 40.800 -0.014 0.000 1.380 331 D HN 0.348 nan 8.370 nan 0.000 0.551 332 E N -1.872 118.322 120.200 -0.010 0.000 1.175 332 E HA 0.114 4.408 4.350 -0.093 0.000 0.203 332 E C 0.893 177.492 176.600 -0.000 0.000 0.916 332 E CA 1.808 58.205 56.400 -0.006 0.000 0.885 332 E CB -0.508 29.189 29.700 -0.004 0.000 4.771 332 E HN 0.820 nan 8.360 nan 0.000 0.605 333 A N -0.306 122.513 122.820 -0.001 0.000 3.810 333 A HA -0.303 3.961 4.320 -0.093 0.000 0.245 333 A C 1.526 179.111 177.584 0.003 0.000 0.706 333 A CA 2.605 54.643 52.037 0.001 0.000 1.286 333 A CB -1.747 17.255 19.000 0.003 0.000 1.169 333 A HN 0.393 nan 8.150 nan 0.000 0.691 334 S N -2.044 113.658 115.700 0.004 0.000 3.609 334 S HA 0.555 4.969 4.470 -0.093 0.000 0.182 334 S C 0.492 175.094 174.600 0.005 0.000 0.942 334 S CA 0.637 58.841 58.200 0.006 0.000 1.310 334 S CB 0.453 63.660 63.200 0.012 0.000 1.020 334 S HN 1.523 nan 8.310 nan 0.000 0.841 335 T N 1.951 116.510 114.554 0.009 0.000 2.791 335 T HA 0.676 4.970 4.350 -0.093 0.000 0.288 335 T C -0.395 174.310 174.700 0.008 0.000 0.999 335 T CA -0.590 61.513 62.100 0.006 0.000 0.952 335 T CB 1.183 70.057 68.868 0.010 0.000 0.938 335 T HN 0.242 nan 8.240 nan 0.000 0.444 336 T N 2.279 116.832 114.554 -0.002 0.000 2.810 336 T HA 0.731 5.025 4.350 -0.093 0.000 0.277 336 T C 0.025 174.720 174.700 -0.008 0.000 0.973 336 T CA -0.701 61.397 62.100 -0.003 0.000 0.949 336 T CB 1.019 69.876 68.868 -0.018 0.000 1.075 336 T HN 0.756 nan 8.240 nan 0.000 0.537 337 V N -0.570 119.340 119.914 -0.007 0.000 3.204 337 V HA 0.801 4.865 4.120 -0.093 0.000 0.298 337 V C -0.717 175.160 176.094 -0.361 0.000 1.328 337 V CA -0.912 61.347 62.300 -0.067 0.000 1.035 337 V CB 2.148 34.016 31.823 0.075 0.000 1.095 337 V HN 1.017 nan 8.190 nan 0.000 0.442 338 S N 0.186 115.405 115.700 -0.801 0.000 2.633 338 S HA 0.307 4.722 4.470 -0.093 0.000 0.271 338 S C -0.087 174.123 174.600 -0.649 0.000 1.112 338 S CA -0.734 56.593 58.200 -1.455 0.000 0.828 338 S CB 1.717 64.546 63.200 -0.617 0.000 1.086 338 S HN 0.922 nan 8.310 nan 0.000 0.461 339 K N 0.739 120.903 120.400 -0.394 0.000 2.525 339 K HA 0.157 4.421 4.320 -0.093 0.000 0.192 339 K C 0.309 176.840 176.600 -0.116 0.000 1.029 339 K CA 0.970 57.169 56.287 -0.147 0.000 1.029 339 K CB 0.109 32.581 32.500 -0.045 0.000 0.814 339 K HN 0.521 nan 8.250 nan 0.000 0.503 340 T N -0.367 114.099 114.554 -0.146 0.000 4.735 340 T HA 0.043 4.337 4.350 -0.093 0.000 0.194 340 T C -0.509 174.134 174.700 -0.094 0.000 0.865 340 T CA -0.141 61.903 62.100 -0.093 0.000 1.303 340 T CB -0.246 68.589 68.868 -0.055 0.000 0.775 340 T HN 0.540 nan 8.240 nan 0.000 0.532 341 E N -0.130 119.999 120.200 -0.118 0.000 3.952 341 E HA 0.303 4.597 4.350 -0.093 0.000 0.223 341 E C 0.651 177.205 176.600 -0.077 0.000 1.295 341 E CA 0.138 56.482 56.400 -0.093 0.000 1.670 341 E CB 0.570 30.205 29.700 -0.108 0.000 1.588 341 E HN 0.123 nan 8.360 nan 0.000 0.664 342 T N -0.187 114.313 114.554 -0.090 0.000 4.041 342 T HA 0.159 4.453 4.350 -0.093 0.000 0.316 342 T C 0.308 174.970 174.700 -0.063 0.000 0.919 342 T CA 0.347 62.410 62.100 -0.062 0.000 0.994 342 T CB 0.188 69.029 68.868 -0.046 0.000 1.154 342 T HN 0.120 nan 8.240 nan 0.000 0.475 343 S N 1.610 117.258 115.700 -0.086 0.000 2.607 343 S HA 0.055 4.469 4.470 -0.093 0.000 0.224 343 S C 1.017 175.592 174.600 -0.041 0.000 0.969 343 S CA -0.260 57.898 58.200 -0.071 0.000 0.927 343 S CB -0.284 62.854 63.200 -0.103 0.000 0.772 343 S HN 0.821 nan 8.310 nan 0.000 0.533 344 Q N 2.355 122.132 119.800 -0.039 0.000 2.264 344 Q HA 0.145 4.429 4.340 -0.093 0.000 0.296 344 Q C 0.540 176.530 176.000 -0.016 0.000 1.103 344 Q CA -0.225 55.563 55.803 -0.026 0.000 0.967 344 Q CB -0.187 28.537 28.738 -0.025 0.000 1.090 344 Q HN 0.295 nan 8.270 nan 0.000 0.379 345 V N 0.332 120.240 119.914 -0.010 0.000 3.367 345 V HA 0.358 4.422 4.120 -0.093 0.000 0.304 345 V C 0.731 176.823 176.094 -0.003 0.000 1.131 345 V CA 0.373 62.672 62.300 -0.003 0.000 1.233 345 V CB 0.619 32.443 31.823 0.001 0.000 1.021 345 V HN 1.080 nan 8.190 nan 0.000 0.497 346 A N 1.524 124.344 122.820 -0.000 0.000 2.330 346 A HA 0.372 4.636 4.320 -0.093 0.000 0.222 346 A C -1.089 176.496 177.584 0.001 0.000 2.836 346 A CA 0.296 52.333 52.037 -0.001 0.000 1.699 346 A CB -1.644 17.354 19.000 -0.003 0.000 0.291 346 A HN 0.793 nan 8.150 nan 0.000 0.657 347 P HA 0.313 nan 4.420 nan 0.000 0.214 347 P C 1.140 178.441 177.300 0.002 0.000 1.167 347 P CA 1.372 64.474 63.100 0.004 0.000 0.882 347 P CB 0.113 31.817 31.700 0.008 0.000 0.777 348 A N 0.000 122.821 122.820 0.001 0.000 2.254 348 A HA 0.000 4.264 4.320 -0.093 0.000 0.244 348 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 348 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486