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 2i36_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 LAIERYXXXX XXXXXXRFGE 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 LCCG 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 N N -0.481 118.239 118.700 0.032 0.000 2.428 2 N HA 0.208 4.948 4.740 -0.001 0.000 0.181 2 N C 0.539 176.062 175.510 0.022 0.000 1.028 2 N CA 1.021 54.094 53.050 0.038 0.000 0.877 2 N CB 1.093 39.650 38.487 0.116 0.000 1.064 2 N HN 0.773 nan 8.380 nan 0.000 0.434 3 G N -0.595 108.235 108.800 0.051 0.000 3.214 3 G HA2 0.517 4.476 3.960 -0.001 0.000 0.188 3 G HA3 0.517 4.476 3.960 -0.001 0.000 0.188 3 G C -1.342 173.482 174.900 -0.125 0.000 1.126 3 G CA -0.080 45.008 45.100 -0.020 0.000 0.796 3 G HN 0.052 nan 8.290 nan 0.000 0.631 4 T N 0.381 114.735 114.554 -0.334 0.000 2.971 4 T HA 0.535 4.885 4.350 -0.001 0.000 0.304 4 T C -0.989 173.385 174.700 -0.542 0.000 1.038 4 T CA -0.595 61.333 62.100 -0.287 0.000 1.007 4 T CB 2.642 71.474 68.868 -0.060 0.000 1.055 4 T HN 0.441 nan 8.240 nan 0.000 0.451 5 E N 0.930 120.903 120.200 -0.378 0.000 2.250 5 E HA 0.736 5.085 4.350 -0.001 0.000 0.265 5 E C -0.143 176.168 176.600 -0.482 0.000 1.033 5 E CA -0.400 55.788 56.400 -0.354 0.000 0.888 5 E CB 1.798 31.421 29.700 -0.128 0.000 1.151 5 E HN 0.889 nan 8.360 nan 0.000 0.412 6 G N 0.752 109.109 108.800 -0.738 0.000 2.749 6 G HA2 0.312 4.271 3.960 -0.001 0.000 0.300 6 G HA3 0.312 4.271 3.960 -0.001 0.000 0.300 6 G C -2.282 172.295 174.900 -0.538 0.000 1.352 6 G CA -0.736 43.672 45.100 -1.154 0.000 0.789 6 G HN 0.337 nan 8.290 nan 0.000 0.509 7 P HA -0.046 nan 4.420 nan 0.000 0.219 7 P C 0.659 177.933 177.300 -0.044 0.000 1.150 7 P CA 1.223 64.305 63.100 -0.030 0.000 0.814 7 P CB 0.520 32.263 31.700 0.071 0.000 0.787 8 N N -2.163 116.551 118.700 0.024 0.000 2.168 8 N HA 0.116 4.855 4.740 -0.001 0.000 0.216 8 N C -0.466 175.238 175.510 0.322 0.000 1.259 8 N CA -0.150 52.993 53.050 0.156 0.000 0.902 8 N CB 0.764 39.386 38.487 0.226 0.000 1.079 8 N HN 0.075 nan 8.380 nan 0.000 0.507 9 F N -0.283 119.804 119.950 0.228 0.000 2.507 9 F HA 0.496 5.022 4.527 -0.001 0.000 0.325 9 F C -1.072 174.779 175.800 0.085 0.000 1.116 9 F CA -1.301 56.784 58.000 0.142 0.000 0.930 9 F CB 0.302 39.340 39.000 0.063 0.000 1.146 9 F HN -0.174 nan 8.300 nan 0.000 0.447 10 Y N 3.649 123.965 120.300 0.026 0.000 2.331 10 Y HA 0.714 5.264 4.550 -0.001 0.000 0.338 10 Y C -1.378 174.515 175.900 -0.012 0.000 0.992 10 Y CA -0.973 57.080 58.100 -0.078 0.000 1.121 10 Y CB 1.711 39.975 38.460 -0.327 0.000 1.184 10 Y HN 0.636 nan 8.280 nan 0.000 0.469 11 V N 8.285 128.188 119.914 -0.017 0.000 2.483 11 V HA 0.313 4.432 4.120 -0.001 0.000 0.297 11 V C -2.347 173.785 176.094 0.062 0.000 1.027 11 V CA -2.006 60.369 62.300 0.125 0.000 0.855 11 V CB 1.722 33.666 31.823 0.201 0.000 0.995 11 V HN 0.700 nan 8.190 nan 0.000 0.424 12 P HA 0.258 nan 4.420 nan 0.000 0.225 12 P C -0.842 176.546 177.300 0.145 0.000 1.768 12 P CA 0.419 63.575 63.100 0.092 0.000 0.943 12 P CB -0.579 30.966 31.700 -0.259 0.000 1.936 13 F N -0.227 119.739 119.950 0.027 0.000 2.615 13 F HA 0.313 4.839 4.527 -0.001 0.000 0.312 13 F C -0.198 175.615 175.800 0.022 0.000 1.119 13 F CA -0.577 57.457 58.000 0.056 0.000 0.979 13 F CB 1.592 40.681 39.000 0.149 0.000 1.266 13 F HN -0.323 nan 8.300 nan 0.000 0.444 14 S N 2.921 118.651 115.700 0.051 0.000 2.576 14 S HA 0.027 4.496 4.470 -0.001 0.000 0.276 14 S C 0.500 175.222 174.600 0.203 0.000 1.339 14 S CA -0.476 57.766 58.200 0.070 0.000 1.039 14 S CB 0.648 63.826 63.200 -0.037 0.000 0.902 14 S HN 0.616 nan 8.310 nan 0.000 0.516 15 N N 1.426 120.185 118.700 0.099 0.000 2.530 15 N HA -0.007 4.733 4.740 -0.001 0.000 0.216 15 N C 1.310 176.859 175.510 0.064 0.000 1.315 15 N CA 0.093 53.182 53.050 0.064 0.000 0.858 15 N CB -0.242 38.256 38.487 0.019 0.000 1.138 15 N HN 0.659 nan 8.380 nan 0.000 0.473 16 K N -0.913 119.549 120.400 0.103 0.000 2.032 16 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 16 K C 1.426 178.072 176.600 0.077 0.000 1.048 16 K CA 1.914 58.248 56.287 0.078 0.000 0.927 16 K CB -0.045 32.498 32.500 0.072 0.000 0.712 16 K HN 0.339 nan 8.250 nan 0.000 0.441 17 T N -3.519 111.103 114.554 0.114 0.000 2.978 17 T HA 0.161 4.510 4.350 -0.001 0.000 0.262 17 T C 1.497 176.206 174.700 0.014 0.000 1.063 17 T CA 0.712 62.854 62.100 0.069 0.000 1.140 17 T CB 0.049 68.971 68.868 0.089 0.000 0.886 17 T HN 0.442 nan 8.240 nan 0.000 0.470 18 G N 0.106 108.900 108.800 -0.011 0.000 2.157 18 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.239 18 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.239 18 G C 0.739 175.566 174.900 -0.121 0.000 0.982 18 G CA 0.188 45.256 45.100 -0.054 0.000 0.650 18 G HN 0.637 nan 8.290 nan 0.000 0.527 19 V N 0.561 120.372 119.914 -0.172 0.000 3.650 19 V HA 0.342 4.461 4.120 -0.001 0.000 0.271 19 V C 1.350 177.047 176.094 -0.661 0.000 1.281 19 V CA 0.791 62.928 62.300 -0.272 0.000 1.120 19 V CB 0.439 32.172 31.823 -0.151 0.000 0.856 19 V HN 0.287 nan 8.190 nan 0.000 0.443 20 V N 2.161 121.670 119.914 -0.675 0.000 2.508 20 V HA 0.359 4.479 4.120 -0.001 0.000 0.281 20 V C 0.584 176.332 176.094 -0.576 0.000 1.041 20 V CA 0.272 61.973 62.300 -0.997 0.000 1.016 20 V CB 0.941 32.533 31.823 -0.384 0.000 0.984 20 V HN 0.479 nan 8.190 nan 0.000 0.478 21 R N 2.125 122.281 120.500 -0.574 0.000 3.416 21 R HA 0.553 4.893 4.340 -0.001 0.000 0.236 21 R C -0.516 175.612 176.300 -0.287 0.000 1.576 21 R CA -0.733 55.191 56.100 -0.294 0.000 1.011 21 R CB 1.158 31.311 30.300 -0.245 0.000 1.670 21 R HN 0.569 nan 8.270 nan 0.000 0.519 22 S N 1.682 117.164 115.700 -0.365 0.000 2.525 22 S HA 0.280 4.749 4.470 -0.001 0.000 0.278 22 S C -1.877 172.498 174.600 -0.374 0.000 1.234 22 S CA -1.852 55.977 58.200 -0.619 0.000 1.058 22 S CB 1.160 64.038 63.200 -0.536 0.000 0.983 22 S HN 0.336 nan 8.310 nan 0.000 0.495 23 P HA 0.096 nan 4.420 nan 0.000 0.245 23 P C 0.492 177.714 177.300 -0.131 0.000 1.212 23 P CA 0.460 63.404 63.100 -0.261 0.000 0.774 23 P CB -0.073 31.459 31.700 -0.281 0.000 0.999 24 F N 0.560 120.570 119.950 0.100 0.000 2.664 24 F HA 0.141 4.668 4.527 -0.001 0.000 0.296 24 F C 1.988 177.919 175.800 0.218 0.000 1.125 24 F CA 0.726 58.838 58.000 0.187 0.000 1.444 24 F CB -0.300 38.752 39.000 0.086 0.000 1.114 24 F HN -0.017 nan 8.300 nan 0.000 0.576 25 E N -0.359 119.919 120.200 0.130 0.000 2.441 25 E HA 0.376 4.726 4.350 -0.001 0.000 0.207 25 E C 0.544 176.751 176.600 -0.656 0.000 0.803 25 E CA 0.153 56.492 56.400 -0.102 0.000 1.240 25 E CB 0.261 29.921 29.700 -0.066 0.000 1.233 25 E HN 0.084 nan 8.360 nan 0.000 0.590 26 A N 2.385 124.849 122.820 -0.594 0.000 2.324 26 A HA 0.544 4.864 4.320 -0.001 0.000 0.330 26 A C -2.624 174.552 177.584 -0.679 0.000 1.165 26 A CA -1.791 49.887 52.037 -0.599 0.000 0.813 26 A CB 0.373 19.209 19.000 -0.273 0.000 1.197 26 A HN -0.176 nan 8.150 nan 0.000 0.484 27 P HA 0.145 nan 4.420 nan 0.000 0.276 27 P C -0.522 176.675 177.300 -0.173 0.000 1.253 27 P CA -0.011 62.879 63.100 -0.351 0.000 0.766 27 P CB 0.637 32.016 31.700 -0.534 0.000 0.845 28 Q N 2.734 122.484 119.800 -0.083 0.000 2.639 28 Q HA 0.025 4.364 4.340 -0.001 0.000 0.301 28 Q C 0.255 176.123 176.000 -0.220 0.000 1.029 28 Q CA 0.059 55.726 55.803 -0.227 0.000 0.936 28 Q CB -0.324 28.271 28.738 -0.239 0.000 1.354 28 Q HN 0.518 nan 8.270 nan 0.000 0.417 29 Y N -0.018 120.114 120.300 -0.280 0.000 2.421 29 Y HA -0.231 4.318 4.550 -0.001 0.000 0.292 29 Y C 1.931 177.796 175.900 -0.058 0.000 1.136 29 Y CA 0.325 58.343 58.100 -0.137 0.000 1.255 29 Y CB -0.591 37.796 38.460 -0.122 0.000 0.991 29 Y HN 0.468 nan 8.280 nan 0.000 0.552 30 Y N -2.361 117.994 120.300 0.091 0.000 2.483 30 Y HA -0.097 4.453 4.550 -0.001 0.000 0.291 30 Y C 1.720 177.511 175.900 -0.181 0.000 1.143 30 Y CA 0.552 58.608 58.100 -0.074 0.000 1.289 30 Y CB -1.299 37.061 38.460 -0.168 0.000 0.983 30 Y HN 0.040 nan 8.280 nan 0.000 0.556 31 L N -0.010 120.911 121.223 -0.504 0.000 2.007 31 L HA 0.111 4.450 4.340 -0.001 0.000 0.205 31 L C 1.680 178.490 176.870 -0.099 0.000 1.073 31 L CA 1.068 55.704 54.840 -0.339 0.000 0.744 31 L CB -0.530 41.353 42.059 -0.293 0.000 0.898 31 L HN 0.468 nan 8.230 nan 0.000 0.435 32 A N -1.684 121.110 122.820 -0.044 0.000 4.431 32 A HA 0.444 4.763 4.320 -0.001 0.000 0.247 32 A C -1.207 176.391 177.584 0.025 0.000 0.974 32 A CA -0.603 51.419 52.037 -0.025 0.000 0.633 32 A CB 0.530 19.463 19.000 -0.110 0.000 1.698 32 A HN -0.018 nan 8.150 nan 0.000 0.843 33 E N 0.685 120.895 120.200 0.017 0.000 2.227 33 E HA 0.344 4.693 4.350 -0.001 0.000 0.282 33 E C -2.074 174.600 176.600 0.122 0.000 1.015 33 E CA -1.700 54.776 56.400 0.127 0.000 0.823 33 E CB 0.987 30.876 29.700 0.315 0.000 1.081 33 E HN 0.191 nan 8.360 nan 0.000 0.396 34 P HA -0.122 nan 4.420 nan 0.000 0.221 34 P C 1.377 178.759 177.300 0.137 0.000 1.150 34 P CA 0.907 64.006 63.100 -0.000 0.000 0.800 34 P CB -0.073 31.456 31.700 -0.286 0.000 0.787 35 W N 0.779 122.052 121.300 -0.045 0.000 2.425 35 W HA -0.059 4.601 4.660 -0.001 0.000 0.277 35 W C 1.239 177.740 176.519 -0.030 0.000 1.231 35 W CA 0.930 58.256 57.345 -0.031 0.000 1.248 35 W CB -1.554 27.886 29.460 -0.034 0.000 1.117 35 W HN 0.094 nan 8.180 nan 0.000 0.568 36 Q N -0.205 119.256 119.800 -0.566 0.000 2.187 36 Q HA -0.072 4.268 4.340 -0.001 0.000 0.199 36 Q C 2.226 178.034 176.000 -0.321 0.000 0.957 36 Q CA 1.441 56.880 55.803 -0.608 0.000 0.857 36 Q CB -0.545 27.839 28.738 -0.590 0.000 0.929 36 Q HN 0.220 nan 8.270 nan 0.000 0.453 37 F N 0.434 120.254 119.950 -0.216 0.000 2.026 37 F HA -0.273 4.253 4.527 -0.001 0.000 0.296 37 F C 2.538 178.261 175.800 -0.129 0.000 1.133 37 F CA 1.380 59.287 58.000 -0.155 0.000 1.188 37 F CB -0.109 38.778 39.000 -0.187 0.000 0.968 37 F HN -0.057 nan 8.300 nan 0.000 0.476 38 S N -0.476 115.292 115.700 0.113 0.000 2.447 38 S HA -0.200 4.269 4.470 -0.001 0.000 0.233 38 S C 1.758 176.340 174.600 -0.029 0.000 1.006 38 S CA 0.904 59.125 58.200 0.035 0.000 0.957 38 S CB -0.272 62.950 63.200 0.037 0.000 0.773 38 S HN 0.245 nan 8.310 nan 0.000 0.507 39 M N 1.232 120.777 119.600 -0.092 0.000 2.296 39 M HA 0.113 4.593 4.480 -0.001 0.000 0.265 39 M C 1.505 177.742 176.300 -0.106 0.000 1.064 39 M CA 1.301 56.516 55.300 -0.140 0.000 1.109 39 M CB -0.486 31.928 32.600 -0.309 0.000 1.396 39 M HN 0.244 nan 8.290 nan 0.000 0.430 40 L N -0.954 120.189 121.223 -0.132 0.000 2.056 40 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 40 L C 2.457 179.182 176.870 -0.241 0.000 1.078 40 L CA 1.135 55.861 54.840 -0.190 0.000 0.749 40 L CB -0.978 40.905 42.059 -0.294 0.000 0.901 40 L HN 0.361 nan 8.230 nan 0.000 0.433 41 A N -0.171 122.553 122.820 -0.159 0.000 1.929 41 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 41 A C 2.500 180.032 177.584 -0.087 0.000 1.176 41 A CA 1.389 53.346 52.037 -0.134 0.000 0.628 41 A CB -0.585 18.382 19.000 -0.054 0.000 0.816 41 A HN 0.376 nan 8.150 nan 0.000 0.444 42 A N -1.182 121.609 122.820 -0.049 0.000 1.933 42 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 42 A C 2.104 179.699 177.584 0.019 0.000 1.175 42 A CA 1.676 53.705 52.037 -0.014 0.000 0.628 42 A CB -0.730 18.262 19.000 -0.014 0.000 0.814 42 A HN 0.856 nan 8.150 nan 0.000 0.444 43 Y N -0.986 119.230 120.300 -0.140 0.000 2.457 43 Y HA 0.004 4.553 4.550 -0.001 0.000 0.292 43 Y C 2.019 177.794 175.900 -0.210 0.000 1.125 43 Y CA 1.208 59.209 58.100 -0.165 0.000 1.254 43 Y CB -0.178 38.167 38.460 -0.191 0.000 1.012 43 Y HN 0.181 nan 8.280 nan 0.000 0.555 44 M N -0.930 118.390 119.600 -0.467 0.000 2.193 44 M HA -0.103 4.376 4.480 -0.001 0.000 0.265 44 M C 2.029 178.090 176.300 -0.399 0.000 1.071 44 M CA 1.226 56.178 55.300 -0.581 0.000 1.140 44 M CB -1.340 30.993 32.600 -0.445 0.000 1.369 44 M HN 0.441 nan 8.290 nan 0.000 0.423 45 F N 1.377 121.144 119.950 -0.306 0.000 2.102 45 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 45 F C 2.008 177.671 175.800 -0.228 0.000 1.105 45 F CA 1.432 59.290 58.000 -0.237 0.000 1.239 45 F CB -0.293 38.610 39.000 -0.162 0.000 0.991 45 F HN 0.014 nan 8.300 nan 0.000 0.474 46 L N -0.429 120.786 121.223 -0.014 0.000 2.349 46 L HA -0.242 4.097 4.340 -0.001 0.000 0.220 46 L C 2.220 178.964 176.870 -0.211 0.000 1.130 46 L CA 0.765 55.570 54.840 -0.057 0.000 0.791 46 L CB -0.783 41.283 42.059 0.010 0.000 0.918 46 L HN 0.302 nan 8.230 nan 0.000 0.444 47 L N -0.366 120.620 121.223 -0.395 0.000 2.004 47 L HA -0.127 4.213 4.340 -0.001 0.000 0.205 47 L C 2.435 179.010 176.870 -0.492 0.000 1.089 47 L CA 1.085 55.624 54.840 -0.501 0.000 0.756 47 L CB -0.241 41.332 42.059 -0.809 0.000 0.900 47 L HN 0.048 nan 8.230 nan 0.000 0.440 48 I N -0.505 119.668 120.570 -0.662 0.000 2.113 48 I HA -0.419 3.750 4.170 -0.001 0.000 0.242 48 I C 2.653 178.557 176.117 -0.354 0.000 1.064 48 I CA 1.848 62.863 61.300 -0.474 0.000 1.320 48 I CB -0.559 37.142 38.000 -0.499 0.000 1.028 48 I HN 0.401 nan 8.210 nan 0.000 0.406 49 M N 1.427 120.668 119.600 -0.598 0.000 2.147 49 M HA -0.271 4.209 4.480 -0.001 0.000 0.253 49 M C 2.034 178.251 176.300 -0.138 0.000 1.075 49 M CA 2.162 57.186 55.300 -0.459 0.000 1.085 49 M CB -0.685 31.616 32.600 -0.499 0.000 1.305 49 M HN 0.196 nan 8.290 nan 0.000 0.409 50 L N -0.919 120.243 121.223 -0.102 0.000 2.341 50 L HA 0.137 4.476 4.340 -0.001 0.000 0.214 50 L C 2.343 179.252 176.870 0.065 0.000 1.115 50 L CA 0.560 55.402 54.840 0.003 0.000 0.820 50 L CB -0.917 41.138 42.059 -0.006 0.000 0.944 50 L HN 0.619 nan 8.230 nan 0.000 0.452 51 G N -1.060 107.777 108.800 0.062 0.000 2.848 51 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.208 51 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.208 51 G C 1.193 176.217 174.900 0.206 0.000 1.152 51 G CA -0.025 45.158 45.100 0.138 0.000 0.789 51 G HN 0.222 nan 8.290 nan 0.000 0.531 52 F N 1.823 121.807 119.950 0.055 0.000 2.208 52 F HA 0.171 4.697 4.527 -0.001 0.000 0.282 52 F C -0.290 175.595 175.800 0.142 0.000 1.071 52 F CA 0.441 58.492 58.000 0.085 0.000 1.228 52 F CB -0.024 38.977 39.000 0.002 0.000 1.088 52 F HN -0.005 nan 8.300 nan 0.000 0.512 53 P HA -0.023 nan 4.420 nan 0.000 0.233 53 P C 1.414 178.813 177.300 0.165 0.000 1.167 53 P CA 1.550 64.791 63.100 0.235 0.000 0.770 53 P CB -0.030 31.799 31.700 0.215 0.000 0.837 54 I N -1.248 119.409 120.570 0.145 0.000 3.427 54 I HA 0.040 4.209 4.170 -0.001 0.000 0.288 54 I C 2.185 178.383 176.117 0.135 0.000 1.249 54 I CA 0.341 61.722 61.300 0.136 0.000 1.421 54 I CB -0.363 37.714 38.000 0.127 0.000 1.086 54 I HN -0.089 nan 8.210 nan 0.000 0.448 55 N N 0.579 119.345 118.700 0.109 0.000 2.428 55 N HA -0.015 4.725 4.740 -0.001 0.000 0.181 55 N C 1.768 177.310 175.510 0.053 0.000 1.028 55 N CA 0.811 53.912 53.050 0.084 0.000 0.877 55 N CB 0.111 38.640 38.487 0.071 0.000 1.064 55 N HN 0.165 nan 8.380 nan 0.000 0.434 56 F N 3.333 123.164 119.950 -0.197 0.000 2.102 56 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 56 F C 2.235 177.995 175.800 -0.068 0.000 1.105 56 F CA 0.981 58.821 58.000 -0.267 0.000 1.239 56 F CB -0.422 38.190 39.000 -0.647 0.000 0.991 56 F HN -0.037 nan 8.300 nan 0.000 0.474 57 L N -1.310 119.921 121.223 0.013 0.000 2.456 57 L HA -0.055 4.284 4.340 -0.001 0.000 0.224 57 L C 1.549 178.451 176.870 0.053 0.000 1.148 57 L CA 1.696 56.533 54.840 -0.005 0.000 0.825 57 L CB -1.093 41.018 42.059 0.087 0.000 0.937 57 L HN 0.091 nan 8.230 nan 0.000 0.450 58 T N 1.454 116.057 114.554 0.082 0.000 2.937 58 T HA -0.002 4.347 4.350 -0.001 0.000 0.260 58 T C 1.830 176.584 174.700 0.090 0.000 1.051 58 T CA 1.357 63.560 62.100 0.172 0.000 1.141 58 T CB -0.166 68.825 68.868 0.204 0.000 0.879 58 T HN 0.527 nan 8.240 nan 0.000 0.459 59 L N -0.802 120.410 121.223 -0.018 0.000 2.093 59 L HA 0.136 4.475 4.340 -0.001 0.000 0.208 59 L C 2.175 178.999 176.870 -0.077 0.000 1.085 59 L CA 1.569 56.371 54.840 -0.063 0.000 0.755 59 L CB -0.996 40.995 42.059 -0.112 0.000 0.904 59 L HN 0.092 nan 8.230 nan 0.000 0.435 60 Y N -0.757 119.394 120.300 -0.248 0.000 2.420 60 Y HA 0.035 4.585 4.550 -0.001 0.000 0.292 60 Y C 2.507 178.365 175.900 -0.070 0.000 1.119 60 Y CA 1.277 59.245 58.100 -0.219 0.000 1.229 60 Y CB 0.277 38.517 38.460 -0.368 0.000 1.026 60 Y HN 0.065 nan 8.280 nan 0.000 0.554 61 V N -0.690 119.309 119.914 0.141 0.000 2.809 61 V HA -0.195 3.924 4.120 -0.001 0.000 0.256 61 V C 1.669 177.858 176.094 0.159 0.000 1.080 61 V CA 2.528 64.928 62.300 0.167 0.000 1.102 61 V CB -0.419 31.512 31.823 0.179 0.000 0.705 61 V HN 0.544 nan 8.190 nan 0.000 0.475 62 T N -1.528 113.081 114.554 0.092 0.000 2.976 62 T HA -0.033 4.316 4.350 -0.001 0.000 0.257 62 T C 1.767 176.445 174.700 -0.037 0.000 1.051 62 T CA 1.363 63.490 62.100 0.045 0.000 1.141 62 T CB 0.370 69.232 68.868 -0.010 0.000 0.881 62 T HN 0.290 nan 8.240 nan 0.000 0.461 63 V N 1.528 121.362 119.914 -0.132 0.000 2.453 63 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 63 V C 2.619 178.574 176.094 -0.231 0.000 1.048 63 V CA 1.794 63.967 62.300 -0.211 0.000 1.049 63 V CB -0.321 31.315 31.823 -0.311 0.000 0.672 63 V HN 0.464 nan 8.190 nan 0.000 0.457 64 Q N -0.566 119.075 119.800 -0.264 0.000 2.050 64 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 64 Q C 0.710 176.644 176.000 -0.110 0.000 0.980 64 Q CA 1.310 57.006 55.803 -0.177 0.000 0.840 64 Q CB -0.187 28.518 28.738 -0.055 0.000 0.898 64 Q HN 0.680 nan 8.270 nan 0.000 0.424 65 H N 1.172 120.208 119.070 -0.057 0.000 2.969 65 H HA 0.086 4.641 4.556 -0.001 0.000 0.269 65 H C 0.005 175.317 175.328 -0.027 0.000 1.223 65 H CA -0.074 55.960 56.048 -0.022 0.000 1.400 65 H CB 1.042 30.811 29.762 0.012 0.000 1.500 65 H HN 0.055 nan 8.280 nan 0.000 0.486 66 K N 1.872 122.267 120.400 -0.007 0.000 2.611 66 K HA -0.017 4.303 4.320 -0.001 0.000 0.193 66 K C 0.994 177.625 176.600 0.052 0.000 1.026 66 K CA 0.336 56.627 56.287 0.006 0.000 1.063 66 K CB 0.310 32.795 32.500 -0.026 0.000 0.839 66 K HN 0.286 nan 8.250 nan 0.000 0.505 67 K N -0.291 120.183 120.400 0.123 0.000 2.374 67 K HA 0.220 4.539 4.320 -0.001 0.000 0.202 67 K C -0.010 176.670 176.600 0.133 0.000 1.040 67 K CA 0.106 56.478 56.287 0.142 0.000 1.085 67 K CB 0.898 33.517 32.500 0.199 0.000 0.873 67 K HN 0.103 nan 8.250 nan 0.000 0.539 68 L N 1.195 122.490 121.223 0.119 0.000 3.100 68 L HA 0.298 4.637 4.340 -0.001 0.000 0.259 68 L C 0.139 177.026 176.870 0.029 0.000 1.316 68 L CA -0.198 54.696 54.840 0.089 0.000 0.992 68 L CB 0.328 42.452 42.059 0.108 0.000 1.390 68 L HN -0.230 nan 8.230 nan 0.000 0.550 69 R N 0.486 121.024 120.500 0.063 0.000 3.534 69 R HA 0.135 4.475 4.340 -0.001 0.000 0.312 69 R C 0.362 176.855 176.300 0.321 0.000 1.419 69 R CA -0.097 56.060 56.100 0.095 0.000 1.262 69 R CB 0.062 30.456 30.300 0.157 0.000 1.437 69 R HN 0.216 nan 8.270 nan 0.000 0.627 70 T N -3.484 111.215 114.554 0.242 0.000 2.922 70 T HA 0.321 4.670 4.350 -0.001 0.000 0.285 70 T C -1.863 173.072 174.700 0.392 0.000 1.005 70 T CA -2.223 60.041 62.100 0.272 0.000 1.061 70 T CB 1.818 70.790 68.868 0.174 0.000 1.007 70 T HN -0.107 nan 8.240 nan 0.000 0.502 71 P HA 0.032 nan 4.420 nan 0.000 0.231 71 P C 1.228 178.620 177.300 0.154 0.000 1.158 71 P CA 0.045 63.259 63.100 0.190 0.000 0.763 71 P CB -0.004 31.761 31.700 0.108 0.000 0.805 72 L N -0.379 120.939 121.223 0.157 0.000 2.068 72 L HA 0.031 4.370 4.340 -0.001 0.000 0.204 72 L C 1.687 178.595 176.870 0.063 0.000 1.076 72 L CA 1.886 56.790 54.840 0.108 0.000 0.753 72 L CB -0.973 41.164 42.059 0.131 0.000 0.910 72 L HN -0.158 nan 8.230 nan 0.000 0.439 73 N N -1.315 117.439 118.700 0.091 0.000 2.331 73 N HA -0.161 4.579 4.740 -0.001 0.000 0.180 73 N C 1.772 177.242 175.510 -0.067 0.000 1.019 73 N CA 1.257 54.307 53.050 -0.000 0.000 0.881 73 N CB -0.426 38.062 38.487 0.002 0.000 0.972 73 N HN 0.410 nan 8.380 nan 0.000 0.435 74 Y N 1.391 121.678 120.300 -0.021 0.000 2.145 74 Y HA -0.072 4.478 4.550 -0.001 0.000 0.286 74 Y C 2.258 178.135 175.900 -0.039 0.000 1.145 74 Y CA 0.923 59.012 58.100 -0.019 0.000 1.148 74 Y CB -0.107 38.348 38.460 -0.009 0.000 0.981 74 Y HN -0.004 nan 8.280 nan 0.000 0.507 75 I N -0.702 119.925 120.570 0.095 0.000 2.353 75 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 75 I C 1.791 177.843 176.117 -0.108 0.000 1.119 75 I CA 1.463 62.769 61.300 0.010 0.000 1.417 75 I CB -1.026 36.967 38.000 -0.011 0.000 1.078 75 I HN 0.261 nan 8.210 nan 0.000 0.421 76 L N -0.162 120.913 121.223 -0.247 0.000 2.592 76 L HA 0.004 4.344 4.340 -0.001 0.000 0.227 76 L C 2.095 178.675 176.870 -0.483 0.000 1.127 76 L CA 0.022 54.517 54.840 -0.575 0.000 0.884 76 L CB 0.095 41.416 42.059 -1.231 0.000 1.065 76 L HN 0.155 nan 8.230 nan 0.000 0.457 77 L N -0.667 120.423 121.223 -0.223 0.000 2.202 77 L HA 0.036 4.376 4.340 -0.001 0.000 0.205 77 L C 1.987 178.836 176.870 -0.035 0.000 1.083 77 L CA 1.158 55.931 54.840 -0.111 0.000 0.790 77 L CB -0.312 41.688 42.059 -0.097 0.000 0.942 77 L HN 0.140 nan 8.230 nan 0.000 0.452 78 N N -0.499 118.201 118.700 0.000 0.000 2.334 78 N HA -0.195 4.545 4.740 -0.001 0.000 0.187 78 N C 1.520 177.067 175.510 0.062 0.000 1.016 78 N CA 1.375 54.480 53.050 0.091 0.000 0.879 78 N CB -0.093 38.470 38.487 0.126 0.000 0.965 78 N HN 0.249 nan 8.380 nan 0.000 0.438 79 L N -0.006 121.210 121.223 -0.011 0.000 2.049 79 L HA 0.136 4.475 4.340 -0.001 0.000 0.203 79 L C 2.388 179.275 176.870 0.028 0.000 1.074 79 L CA 1.453 56.289 54.840 -0.007 0.000 0.749 79 L CB -1.911 40.118 42.059 -0.049 0.000 0.907 79 L HN 0.114 nan 8.230 nan 0.000 0.439 80 A N -0.226 122.605 122.820 0.018 0.000 1.958 80 A HA -0.189 4.130 4.320 -0.001 0.000 0.221 80 A C 2.477 180.092 177.584 0.053 0.000 1.178 80 A CA 2.265 54.327 52.037 0.042 0.000 0.642 80 A CB -0.807 18.215 19.000 0.036 0.000 0.816 80 A HN 0.241 nan 8.150 nan 0.000 0.453 81 V N -0.727 119.235 119.914 0.080 0.000 2.273 81 V HA -0.109 4.010 4.120 -0.001 0.000 0.242 81 V C 3.042 179.269 176.094 0.220 0.000 1.035 81 V CA 1.719 64.095 62.300 0.127 0.000 1.013 81 V CB -1.281 30.674 31.823 0.219 0.000 0.652 81 V HN 0.603 nan 8.190 nan 0.000 0.452 82 A N 0.083 123.040 122.820 0.228 0.000 1.940 82 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 82 A C 1.935 179.619 177.584 0.167 0.000 1.176 82 A CA 2.116 54.269 52.037 0.195 0.000 0.631 82 A CB -0.645 18.345 19.000 -0.015 0.000 0.814 82 A HN 0.577 nan 8.150 nan 0.000 0.446 83 D N -0.484 119.982 120.400 0.110 0.000 2.144 83 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 83 D C 1.784 178.167 176.300 0.139 0.000 0.978 83 D CA 0.961 55.018 54.000 0.095 0.000 0.833 83 D CB -0.345 40.503 40.800 0.081 0.000 0.961 83 D HN 0.370 nan 8.370 nan 0.000 0.470 84 L N -0.194 121.108 121.223 0.132 0.000 2.201 84 L HA -0.093 4.246 4.340 -0.001 0.000 0.212 84 L C 1.988 178.962 176.870 0.172 0.000 1.105 84 L CA 0.796 55.713 54.840 0.129 0.000 0.775 84 L CB -0.223 41.846 42.059 0.016 0.000 0.913 84 L HN -0.119 nan 8.230 nan 0.000 0.440 85 F N -1.148 118.920 119.950 0.195 0.000 2.171 85 F HA -0.257 4.270 4.527 -0.001 0.000 0.300 85 F C 2.358 178.395 175.800 0.394 0.000 1.090 85 F CA 1.514 59.687 58.000 0.289 0.000 1.293 85 F CB -0.427 38.673 39.000 0.166 0.000 1.013 85 F HN 0.044 nan 8.300 nan 0.000 0.486 86 M N -0.953 118.878 119.600 0.386 0.000 2.077 86 M HA -0.192 4.288 4.480 -0.001 0.000 0.261 86 M C 2.231 178.445 176.300 -0.142 0.000 1.070 86 M CA 1.331 56.683 55.300 0.087 0.000 1.125 86 M CB -0.603 31.871 32.600 -0.211 0.000 1.339 86 M HN -0.063 nan 8.290 nan 0.000 0.409 87 V N -0.619 119.318 119.914 0.038 0.000 2.332 87 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 87 V C 1.460 177.638 176.094 0.141 0.000 1.055 87 V CA 1.642 64.087 62.300 0.242 0.000 1.038 87 V CB -0.596 31.451 31.823 0.374 0.000 0.651 87 V HN 0.316 nan 8.190 nan 0.000 0.450 88 F N -0.019 119.998 119.950 0.111 0.000 2.777 88 F HA 0.480 5.006 4.527 -0.001 0.000 0.291 88 F C 1.169 176.981 175.800 0.020 0.000 1.187 88 F CA 0.544 58.593 58.000 0.081 0.000 1.406 88 F CB 0.386 39.444 39.000 0.096 0.000 0.982 88 F HN 0.141 nan 8.300 nan 0.000 0.509 89 G N -1.302 107.467 108.800 -0.051 0.000 4.170 89 G HA2 0.049 4.008 3.960 -0.001 0.000 0.143 89 G HA3 0.049 4.008 3.960 -0.001 0.000 0.143 89 G C 1.541 176.064 174.900 -0.628 0.000 1.261 89 G CA 0.269 45.064 45.100 -0.507 0.000 1.043 89 G HN 0.238 nan 8.290 nan 0.000 0.382 90 G N 0.732 109.177 108.800 -0.591 0.000 2.421 90 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.216 90 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.216 90 G C 1.558 176.398 174.900 -0.099 0.000 1.171 90 G CA 1.404 46.310 45.100 -0.323 0.000 0.775 90 G HN 0.251 nan 8.290 nan 0.000 0.543 91 F N 1.828 121.753 119.950 -0.042 0.000 2.367 91 F HA 0.065 4.592 4.527 -0.001 0.000 0.298 91 F C 2.972 178.728 175.800 -0.072 0.000 1.094 91 F CA 1.040 59.010 58.000 -0.049 0.000 1.409 91 F CB -1.043 37.909 39.000 -0.080 0.000 1.064 91 F HN 0.061 nan 8.300 nan 0.000 0.528 92 T N -1.135 113.455 114.554 0.059 0.000 2.684 92 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 92 T C 2.009 176.769 174.700 0.100 0.000 1.036 92 T CA 2.105 64.205 62.100 -0.001 0.000 1.148 92 T CB -0.809 68.005 68.868 -0.089 0.000 0.863 92 T HN 0.221 nan 8.240 nan 0.000 0.436 93 T N 1.532 116.158 114.554 0.119 0.000 2.701 93 T HA -0.124 4.225 4.350 -0.001 0.000 0.263 93 T C 2.340 177.154 174.700 0.190 0.000 1.040 93 T CA 1.762 64.009 62.100 0.245 0.000 1.147 93 T CB -0.840 68.177 68.868 0.248 0.000 0.865 93 T HN 0.532 nan 8.240 nan 0.000 0.426 94 T N 1.582 116.238 114.554 0.171 0.000 2.788 94 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 94 T C 1.933 176.658 174.700 0.043 0.000 1.044 94 T CA 0.904 63.077 62.100 0.121 0.000 1.139 94 T CB -0.508 68.533 68.868 0.288 0.000 0.867 94 T HN 0.091 nan 8.240 nan 0.000 0.454 95 L N 0.292 121.556 121.223 0.069 0.000 1.943 95 L HA -0.021 4.319 4.340 -0.001 0.000 0.215 95 L C 2.170 179.099 176.870 0.097 0.000 1.074 95 L CA 2.131 56.999 54.840 0.046 0.000 0.759 95 L CB -1.255 40.827 42.059 0.038 0.000 0.888 95 L HN 0.473 nan 8.230 nan 0.000 0.433 96 Y N -0.498 119.768 120.300 -0.057 0.000 2.181 96 Y HA -0.395 4.155 4.550 -0.001 0.000 0.284 96 Y C 2.302 178.066 175.900 -0.226 0.000 1.179 96 Y CA 1.535 59.554 58.100 -0.135 0.000 1.179 96 Y CB 0.011 38.333 38.460 -0.229 0.000 0.973 96 Y HN 0.378 nan 8.280 nan 0.000 0.519 97 T N -1.632 112.819 114.554 -0.172 0.000 2.770 97 T HA -0.193 4.156 4.350 -0.001 0.000 0.263 97 T C 1.968 176.578 174.700 -0.151 0.000 1.039 97 T CA 1.356 63.209 62.100 -0.411 0.000 1.142 97 T CB -0.442 67.948 68.868 -0.797 0.000 0.868 97 T HN 0.252 nan 8.240 nan 0.000 0.435 98 S N 0.715 116.394 115.700 -0.034 0.000 2.383 98 S HA 0.055 4.524 4.470 -0.001 0.000 0.227 98 S C 1.960 176.618 174.600 0.097 0.000 1.026 98 S CA 0.635 58.871 58.200 0.061 0.000 0.981 98 S CB -0.461 62.732 63.200 -0.011 0.000 0.818 98 S HN 0.401 nan 8.310 nan 0.000 0.472 99 L N -0.091 121.193 121.223 0.101 0.000 2.217 99 L HA 0.047 4.386 4.340 -0.001 0.000 0.211 99 L C 2.156 179.024 176.870 -0.003 0.000 1.107 99 L CA 1.083 55.963 54.840 0.067 0.000 0.783 99 L CB -0.375 41.731 42.059 0.079 0.000 0.919 99 L HN 0.346 nan 8.230 nan 0.000 0.442 100 H N -0.882 118.178 119.070 -0.017 0.000 2.476 100 H HA 0.260 4.815 4.556 -0.001 0.000 0.292 100 H C 1.493 176.813 175.328 -0.014 0.000 1.019 100 H CA 0.550 56.588 56.048 -0.015 0.000 1.330 100 H CB 0.419 30.144 29.762 -0.063 0.000 1.451 100 H HN 0.220 nan 8.280 nan 0.000 0.535 101 G N -0.601 108.244 108.800 0.075 0.000 2.151 101 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.156 101 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.156 101 G C -0.627 174.363 174.900 0.151 0.000 1.017 101 G CA -0.051 44.994 45.100 -0.092 0.000 0.686 101 G HN 0.624 nan 8.290 nan 0.000 0.503 102 Y N -3.064 117.164 120.300 -0.119 0.000 2.786 102 Y HA 0.612 5.161 4.550 -0.001 0.000 0.365 102 Y C -1.274 174.508 175.900 -0.196 0.000 1.171 102 Y CA -3.192 54.842 58.100 -0.110 0.000 1.214 102 Y CB 0.171 38.575 38.460 -0.094 0.000 1.411 102 Y HN 0.151 nan 8.280 nan 0.000 0.485 103 F N 3.600 123.429 119.950 -0.201 0.000 2.490 103 F HA 0.312 4.838 4.527 -0.001 0.000 0.357 103 F C 1.554 177.102 175.800 -0.420 0.000 1.166 103 F CA 0.445 58.295 58.000 -0.250 0.000 1.116 103 F CB 0.958 39.985 39.000 0.044 0.000 1.171 103 F HN 0.641 nan 8.300 nan 0.000 0.576 104 V N 1.229 120.680 119.914 -0.771 0.000 2.407 104 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 104 V C 1.964 177.870 176.094 -0.312 0.000 1.041 104 V CA 1.339 63.169 62.300 -0.784 0.000 1.040 104 V CB -0.947 30.066 31.823 -1.351 0.000 0.671 104 V HN 0.497 nan 8.190 nan 0.000 0.455 105 F N 2.437 122.346 119.950 -0.068 0.000 2.186 105 F HA 0.402 4.929 4.527 -0.001 0.000 0.299 105 F C 2.226 178.092 175.800 0.109 0.000 1.090 105 F CA 1.130 59.156 58.000 0.044 0.000 1.307 105 F CB -1.345 37.704 39.000 0.081 0.000 1.019 105 F HN 0.555 nan 8.300 nan 0.000 0.489 106 G N 0.534 109.565 108.800 0.384 0.000 2.543 106 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.286 106 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.286 106 G C -1.394 173.661 174.900 0.258 0.000 1.153 106 G CA 0.074 45.441 45.100 0.446 0.000 0.968 106 G HN 0.172 nan 8.290 nan 0.000 0.544 107 P HA -0.064 nan 4.420 nan 0.000 0.216 107 P C 2.210 179.506 177.300 -0.007 0.000 1.150 107 P CA 3.483 66.497 63.100 -0.145 0.000 0.843 107 P CB -0.413 31.119 31.700 -0.281 0.000 0.787 108 T N -4.447 110.127 114.554 0.035 0.000 2.937 108 T HA 0.055 4.405 4.350 -0.001 0.000 0.260 108 T C 2.132 176.871 174.700 0.065 0.000 1.051 108 T CA 1.227 63.352 62.100 0.040 0.000 1.141 108 T CB -1.404 67.483 68.868 0.032 0.000 0.879 108 T HN 0.079 nan 8.240 nan 0.000 0.459 109 G N 0.107 108.999 108.800 0.153 0.000 2.408 109 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.215 109 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.215 109 G C 1.893 176.906 174.900 0.189 0.000 1.156 109 G CA 0.617 45.853 45.100 0.227 0.000 0.793 109 G HN 0.596 nan 8.290 nan 0.000 0.535 110 c N 1.599 120.223 118.600 0.039 0.000 2.398 110 c HA -0.114 4.455 4.570 -0.001 0.000 0.276 110 c C 2.431 176.496 174.090 -0.042 0.000 1.222 110 c CA 1.376 57.558 56.329 -0.246 0.000 1.746 110 c CB -1.171 41.132 42.510 -0.346 0.000 2.039 110 c HN 0.436 nan 8.230 nan 0.000 0.470 111 N N 0.770 119.494 118.700 0.039 0.000 2.696 111 N HA -0.049 4.691 4.740 -0.001 0.000 0.196 111 N C 0.967 176.501 175.510 0.040 0.000 1.220 111 N CA 0.809 53.910 53.050 0.086 0.000 0.940 111 N CB -0.234 38.328 38.487 0.125 0.000 0.999 111 N HN 0.489 nan 8.380 nan 0.000 0.447 112 L N 0.102 121.351 121.223 0.043 0.000 2.488 112 L HA 0.126 4.466 4.340 -0.001 0.000 0.186 112 L C 2.259 179.183 176.870 0.090 0.000 1.124 112 L CA 0.677 55.562 54.840 0.075 0.000 0.838 112 L CB -0.647 41.375 42.059 -0.061 0.000 1.107 112 L HN -0.010 nan 8.230 nan 0.000 0.494 113 E N 0.243 120.484 120.200 0.068 0.000 2.118 113 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 113 E C 1.906 178.538 176.600 0.053 0.000 0.992 113 E CA 1.487 57.947 56.400 0.100 0.000 0.804 113 E CB -0.152 29.711 29.700 0.271 0.000 0.741 113 E HN 0.486 nan 8.360 nan 0.000 0.458 114 G N -0.023 108.740 108.800 -0.063 0.000 2.422 114 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 114 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 114 G C 1.402 175.912 174.900 -0.651 0.000 1.140 114 G CA 0.587 45.522 45.100 -0.274 0.000 0.775 114 G HN 0.358 nan 8.290 nan 0.000 0.545 115 F N 0.319 119.825 119.950 -0.741 0.000 2.179 115 F HA 0.248 4.774 4.527 -0.001 0.000 0.292 115 F C 2.274 178.020 175.800 -0.090 0.000 1.089 115 F CA 0.801 58.482 58.000 -0.532 0.000 1.295 115 F CB -0.076 38.808 39.000 -0.193 0.000 1.041 115 F HN 0.113 nan 8.300 nan 0.000 0.487 116 F N 0.487 120.368 119.950 -0.116 0.000 2.146 116 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 116 F C 2.601 178.260 175.800 -0.234 0.000 1.096 116 F CA 0.846 58.747 58.000 -0.165 0.000 1.275 116 F CB -0.879 38.099 39.000 -0.036 0.000 1.008 116 F HN 0.073 nan 8.300 nan 0.000 0.480 117 A N -0.578 122.251 122.820 0.014 0.000 2.024 117 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 117 A C 2.048 179.610 177.584 -0.036 0.000 1.164 117 A CA 2.182 54.214 52.037 -0.008 0.000 0.643 117 A CB -1.098 17.918 19.000 0.027 0.000 0.806 117 A HN 0.343 nan 8.150 nan 0.000 0.451 118 T N -0.839 113.639 114.554 -0.127 0.000 3.067 118 T HA 0.184 4.533 4.350 -0.001 0.000 0.257 118 T C 0.760 175.269 174.700 -0.318 0.000 1.105 118 T CA 0.214 62.227 62.100 -0.145 0.000 1.104 118 T CB 0.059 68.927 68.868 -0.001 0.000 0.925 118 T HN 0.178 nan 8.240 nan 0.000 0.498 119 L N 1.751 122.686 121.223 -0.482 0.000 3.096 119 L HA 0.481 4.821 4.340 -0.001 0.000 0.247 119 L C 0.961 177.602 176.870 -0.383 0.000 1.321 119 L CA 0.131 54.642 54.840 -0.549 0.000 1.044 119 L CB -0.334 41.186 42.059 -0.899 0.000 1.434 119 L HN 0.309 nan 8.230 nan 0.000 0.533 120 G N -1.034 107.618 108.800 -0.247 0.000 2.675 120 G HA2 0.050 4.010 3.960 -0.001 0.000 0.202 120 G HA3 0.050 4.010 3.960 -0.001 0.000 0.202 120 G C 0.917 175.741 174.900 -0.128 0.000 1.252 120 G CA 0.513 45.522 45.100 -0.152 0.000 0.627 120 G HN 0.325 nan 8.290 nan 0.000 0.921 121 G N 0.130 108.824 108.800 -0.177 0.000 3.424 121 G HA2 0.408 4.368 3.960 -0.001 0.000 0.263 121 G HA3 0.408 4.368 3.960 -0.001 0.000 0.263 121 G C 0.677 175.311 174.900 -0.442 0.000 1.310 121 G CA 0.360 45.182 45.100 -0.463 0.000 1.089 121 G HN 0.314 nan 8.290 nan 0.000 0.534 122 E N -0.504 119.551 120.200 -0.242 0.000 2.502 122 E HA 0.142 4.492 4.350 -0.001 0.000 0.206 122 E C 1.824 178.320 176.600 -0.172 0.000 0.821 122 E CA -0.306 55.964 56.400 -0.218 0.000 1.354 122 E CB 0.400 29.993 29.700 -0.178 0.000 1.336 122 E HN 0.394 nan 8.360 nan 0.000 0.675 123 I N 1.111 121.591 120.570 -0.150 0.000 2.676 123 I HA -0.092 4.077 4.170 -0.001 0.000 0.259 123 I C 1.988 178.057 176.117 -0.080 0.000 1.194 123 I CA 1.012 62.238 61.300 -0.123 0.000 1.473 123 I CB 0.148 37.966 38.000 -0.302 0.000 1.096 123 I HN 0.031 nan 8.210 nan 0.000 0.443 124 A N 0.022 122.797 122.820 -0.075 0.000 2.072 124 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 124 A C 2.128 179.552 177.584 -0.267 0.000 1.156 124 A CA 0.673 52.678 52.037 -0.054 0.000 0.701 124 A CB -0.493 18.576 19.000 0.115 0.000 0.816 124 A HN 0.509 nan 8.150 nan 0.000 0.458 125 L N -2.012 119.032 121.223 -0.297 0.000 2.156 125 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 125 L C 1.977 178.494 176.870 -0.588 0.000 1.095 125 L CA 1.396 55.845 54.840 -0.651 0.000 0.770 125 L CB -0.244 41.506 42.059 -0.514 0.000 0.914 125 L HN 0.574 nan 8.230 nan 0.000 0.439 126 W N -1.025 120.182 121.300 -0.155 0.000 2.905 126 W HA 0.063 4.723 4.660 -0.001 0.000 0.251 126 W C 2.391 178.931 176.519 0.035 0.000 1.305 126 W CA 0.237 57.529 57.345 -0.088 0.000 1.465 126 W CB 0.106 29.378 29.460 -0.313 0.000 1.122 126 W HN 0.070 nan 8.180 nan 0.000 0.659 127 S N 0.285 116.052 115.700 0.111 0.000 2.421 127 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 127 S C 1.535 176.113 174.600 -0.036 0.000 1.035 127 S CA 0.434 58.673 58.200 0.065 0.000 0.953 127 S CB -0.295 62.908 63.200 0.004 0.000 0.810 127 S HN 0.150 nan 8.310 nan 0.000 0.497 128 L N 1.725 122.829 121.223 -0.198 0.000 2.610 128 L HA 0.085 4.425 4.340 -0.001 0.000 0.232 128 L C 1.374 178.112 176.870 -0.220 0.000 1.149 128 L CA 0.212 54.883 54.840 -0.281 0.000 0.872 128 L CB -0.060 41.661 42.059 -0.562 0.000 0.992 128 L HN 0.205 nan 8.230 nan 0.000 0.447 129 V N -1.668 118.188 119.914 -0.097 0.000 2.685 129 V HA -0.113 4.006 4.120 -0.001 0.000 0.244 129 V C 2.174 178.280 176.094 0.020 0.000 1.054 129 V CA 0.767 63.058 62.300 -0.014 0.000 1.076 129 V CB 0.646 32.552 31.823 0.139 0.000 0.725 129 V HN 0.172 nan 8.190 nan 0.000 0.467 130 V N -0.186 119.761 119.914 0.055 0.000 2.515 130 V HA -0.167 3.953 4.120 -0.001 0.000 0.250 130 V C 2.280 178.368 176.094 -0.010 0.000 1.058 130 V CA 1.438 63.737 62.300 -0.002 0.000 1.064 130 V CB -0.482 31.343 31.823 0.004 0.000 0.675 130 V HN 0.427 nan 8.190 nan 0.000 0.461 131 L N 0.274 121.489 121.223 -0.013 0.000 2.376 131 L HA 0.144 4.484 4.340 -0.001 0.000 0.219 131 L C 2.178 179.061 176.870 0.022 0.000 1.133 131 L CA 1.610 56.447 54.840 -0.005 0.000 0.816 131 L CB -0.520 41.517 42.059 -0.036 0.000 0.933 131 L HN 0.259 nan 8.230 nan 0.000 0.449 132 A N -1.855 120.970 122.820 0.008 0.000 2.267 132 A HA 0.161 4.481 4.320 -0.001 0.000 0.213 132 A C 2.090 179.718 177.584 0.073 0.000 1.192 132 A CA 0.325 52.381 52.037 0.031 0.000 0.851 132 A CB -0.243 18.745 19.000 -0.021 0.000 0.881 132 A HN 0.355 nan 8.150 nan 0.000 0.494 133 I N -1.477 119.146 120.570 0.089 0.000 3.265 133 I HA 0.016 4.186 4.170 -0.001 0.000 0.282 133 I C 2.218 178.523 176.117 0.313 0.000 1.207 133 I CA 0.463 61.877 61.300 0.189 0.000 1.449 133 I CB 0.275 38.341 38.000 0.110 0.000 1.121 133 I HN 0.295 nan 8.210 nan 0.000 0.442 134 E N 1.062 121.399 120.200 0.227 0.000 2.208 134 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 134 E C 1.939 178.735 176.600 0.327 0.000 0.988 134 E CA 0.870 57.492 56.400 0.370 0.000 0.828 134 E CB 0.208 29.998 29.700 0.150 0.000 0.763 134 E HN 0.182 nan 8.360 nan 0.000 0.478 135 R N -0.727 119.907 120.500 0.224 0.000 2.240 135 R HA 0.009 4.349 4.340 -0.001 0.000 0.203 135 R C 0.566 176.977 176.300 0.185 0.000 1.011 135 R CA 0.151 56.355 56.100 0.173 0.000 1.007 135 R CB -0.312 30.073 30.300 0.142 0.000 0.911 135 R HN 0.091 nan 8.270 nan 0.000 0.468 148 F N 0.696 120.513 119.950 -0.221 0.000 2.491 148 F HA 0.636 5.162 4.527 -0.001 0.000 0.223 148 F C 1.831 177.529 175.800 -0.170 0.000 1.222 148 F CA 1.183 59.051 58.000 -0.220 0.000 0.954 148 F CB -0.534 38.425 39.000 -0.068 0.000 1.085 148 F HN 0.799 nan 8.300 nan 0.000 0.641 149 G N -0.608 108.293 108.800 0.168 0.000 2.433 149 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.211 149 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.211 149 G C 0.728 175.592 174.900 -0.060 0.000 1.214 149 G CA 0.198 45.332 45.100 0.055 0.000 1.271 149 G HN 0.317 nan 8.290 nan 0.000 0.503 150 E N 0.390 120.550 120.200 -0.067 0.000 2.419 150 E HA 0.021 4.370 4.350 -0.001 0.000 0.197 150 E C 2.065 178.557 176.600 -0.180 0.000 0.920 150 E CA 0.268 56.546 56.400 -0.203 0.000 1.085 150 E CB 0.048 29.725 29.700 -0.039 0.000 1.084 150 E HN 0.472 nan 8.360 nan 0.000 0.490 151 N N 0.713 119.393 118.700 -0.034 0.000 2.573 151 N HA -0.140 4.599 4.740 -0.001 0.000 0.187 151 N C 1.026 176.486 175.510 -0.082 0.000 1.107 151 N CA 0.989 54.016 53.050 -0.039 0.000 0.918 151 N CB -0.117 38.369 38.487 -0.002 0.000 0.966 151 N HN 0.219 nan 8.380 nan 0.000 0.448 152 H N -0.067 118.943 119.070 -0.101 0.000 2.557 152 H HA 0.408 4.963 4.556 -0.001 0.000 0.281 152 H C 1.961 177.146 175.328 -0.238 0.000 0.990 152 H CA 0.922 56.913 56.048 -0.095 0.000 1.278 152 H CB 0.396 30.200 29.762 0.070 0.000 1.451 152 H HN 0.391 nan 8.280 nan 0.000 0.516 153 A N 0.270 122.960 122.820 -0.217 0.000 2.123 153 A HA 0.053 4.373 4.320 -0.001 0.000 0.214 153 A C 1.834 179.212 177.584 -0.343 0.000 1.152 153 A CA 0.602 52.404 52.037 -0.392 0.000 0.728 153 A CB -0.440 18.151 19.000 -0.682 0.000 0.814 153 A HN 0.331 nan 8.150 nan 0.000 0.464 154 I N -0.692 119.710 120.570 -0.280 0.000 2.716 154 I HA -0.131 4.039 4.170 -0.001 0.000 0.259 154 I C 2.064 178.137 176.117 -0.074 0.000 1.172 154 I CA 0.512 61.740 61.300 -0.120 0.000 1.478 154 I CB -0.144 37.802 38.000 -0.091 0.000 1.104 154 I HN 0.206 nan 8.210 nan 0.000 0.439 155 M N 0.208 119.739 119.600 -0.115 0.000 2.394 155 M HA 0.013 4.492 4.480 -0.001 0.000 0.264 155 M C 2.144 178.412 176.300 -0.054 0.000 1.073 155 M CA 1.214 56.456 55.300 -0.097 0.000 1.111 155 M CB -1.216 31.284 32.600 -0.168 0.000 1.401 155 M HN 0.304 nan 8.290 nan 0.000 0.448 156 G N -0.936 107.822 108.800 -0.070 0.000 2.662 156 G HA2 0.155 4.115 3.960 -0.001 0.000 0.212 156 G HA3 0.155 4.115 3.960 -0.001 0.000 0.212 156 G C 1.573 176.584 174.900 0.185 0.000 1.141 156 G CA 0.074 45.172 45.100 -0.002 0.000 0.797 156 G HN 0.295 nan 8.290 nan 0.000 0.531 157 V N 1.272 121.266 119.914 0.134 0.000 2.374 157 V HA 0.094 4.214 4.120 -0.001 0.000 0.241 157 V C 3.121 179.349 176.094 0.223 0.000 1.034 157 V CA 1.688 64.103 62.300 0.192 0.000 1.037 157 V CB -0.397 31.527 31.823 0.168 0.000 0.682 157 V HN 0.348 nan 8.190 nan 0.000 0.463 158 A N -0.449 122.437 122.820 0.110 0.000 2.172 158 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 158 A C 1.993 179.658 177.584 0.135 0.000 1.154 158 A CA 1.522 53.580 52.037 0.035 0.000 0.701 158 A CB -0.681 18.292 19.000 -0.045 0.000 0.789 158 A HN 0.632 nan 8.150 nan 0.000 0.465 159 F N 1.461 121.431 119.950 0.033 0.000 2.293 159 F HA -0.089 4.437 4.527 -0.001 0.000 0.297 159 F C 2.400 178.214 175.800 0.025 0.000 1.089 159 F CA 2.002 59.998 58.000 -0.007 0.000 1.377 159 F CB -0.590 38.376 39.000 -0.056 0.000 1.051 159 F HN 0.242 nan 8.300 nan 0.000 0.511 160 T N -2.563 111.903 114.554 -0.148 0.000 2.867 160 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 160 T C 1.614 176.251 174.700 -0.106 0.000 1.057 160 T CA 1.355 63.345 62.100 -0.183 0.000 1.136 160 T CB -1.050 67.879 68.868 0.102 0.000 0.874 160 T HN 0.481 nan 8.240 nan 0.000 0.466 161 W N 1.183 122.380 121.300 -0.172 0.000 2.407 161 W HA 0.184 4.844 4.660 -0.001 0.000 0.305 161 W C 2.615 179.034 176.519 -0.167 0.000 1.196 161 W CA 0.001 57.266 57.345 -0.133 0.000 1.311 161 W CB -0.998 28.409 29.460 -0.087 0.000 1.135 161 W HN 0.061 nan 8.180 nan 0.000 0.514 162 V N 0.452 120.380 119.914 0.023 0.000 2.594 162 V HA -0.294 3.826 4.120 -0.001 0.000 0.253 162 V C 2.019 177.990 176.094 -0.205 0.000 1.069 162 V CA 1.349 63.607 62.300 -0.070 0.000 1.082 162 V CB -0.557 31.233 31.823 -0.054 0.000 0.680 162 V HN 0.142 nan 8.190 nan 0.000 0.469 163 M N -1.064 118.255 119.600 -0.468 0.000 2.534 163 M HA 0.225 4.705 4.480 -0.001 0.000 0.263 163 M C 2.232 178.458 176.300 -0.124 0.000 1.152 163 M CA 1.327 56.243 55.300 -0.640 0.000 1.145 163 M CB -0.831 30.607 32.600 -1.936 0.000 1.333 163 M HN 0.347 nan 8.290 nan 0.000 0.477 164 A N 0.174 122.982 122.820 -0.020 0.000 1.930 164 A HA -0.014 4.305 4.320 -0.001 0.000 0.215 164 A C 2.014 179.577 177.584 -0.034 0.000 1.176 164 A CA 0.857 52.922 52.037 0.046 0.000 0.632 164 A CB -0.462 18.484 19.000 -0.090 0.000 0.819 164 A HN 0.323 nan 8.150 nan 0.000 0.445 165 L N -0.526 120.686 121.223 -0.018 0.000 2.291 165 L HA -0.069 4.271 4.340 -0.001 0.000 0.214 165 L C 2.776 179.706 176.870 0.101 0.000 1.120 165 L CA 1.634 56.503 54.840 0.049 0.000 0.799 165 L CB -1.380 40.729 42.059 0.083 0.000 0.925 165 L HN 0.463 nan 8.230 nan 0.000 0.446 166 A N -2.248 120.632 122.820 0.100 0.000 2.121 166 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 166 A C 2.134 179.878 177.584 0.268 0.000 1.154 166 A CA 1.325 53.479 52.037 0.195 0.000 0.679 166 A CB -0.441 18.689 19.000 0.217 0.000 0.795 166 A HN 0.513 nan 8.150 nan 0.000 0.458 167 C N -3.199 116.164 119.300 0.105 0.000 3.772 167 C HA 0.636 5.095 4.460 -0.001 0.000 0.293 167 C C 2.046 177.093 174.990 0.095 0.000 1.659 167 C CA 0.045 59.083 59.018 0.033 0.000 1.810 167 C CB -0.254 27.084 27.740 -0.669 0.000 3.059 167 C HN 0.643 nan 8.230 nan 0.000 0.617 168 A N -0.448 122.421 122.820 0.080 0.000 2.070 168 A HA 0.583 4.902 4.320 -0.001 0.000 0.202 168 A C 2.025 179.799 177.584 0.317 0.000 1.277 168 A CA 1.145 53.205 52.037 0.039 0.000 0.872 168 A CB -0.477 18.321 19.000 -0.337 0.000 0.933 168 A HN 0.473 nan 8.150 nan 0.000 0.475 169 A N 0.609 123.652 122.820 0.373 0.000 1.935 169 A HA 0.198 4.517 4.320 -0.001 0.000 0.214 169 A C -0.059 177.648 177.584 0.205 0.000 1.178 169 A CA 1.259 53.555 52.037 0.431 0.000 0.640 169 A CB -1.342 17.839 19.000 0.303 0.000 0.825 169 A HN 0.364 nan 8.150 nan 0.000 0.447 170 P HA -0.146 nan 4.420 nan 0.000 0.216 170 P C -1.399 175.753 177.300 -0.246 0.000 1.150 170 P CA 1.856 65.012 63.100 0.094 0.000 0.843 170 P CB -0.740 31.184 31.700 0.374 0.000 0.787 171 P HA -0.135 nan 4.420 nan 0.000 0.216 171 P C 1.836 178.783 177.300 -0.588 0.000 1.153 171 P CA 1.069 63.643 63.100 -0.876 0.000 0.844 171 P CB -0.349 30.732 31.700 -1.032 0.000 0.787 172 L N 0.042 121.065 121.223 -0.332 0.000 1.978 172 L HA -0.126 4.214 4.340 -0.001 0.000 0.218 172 L C 0.567 177.411 176.870 -0.044 0.000 1.075 172 L CA 1.863 56.710 54.840 0.012 0.000 0.767 172 L CB -0.309 41.896 42.059 0.244 0.000 0.890 172 L HN -0.122 nan 8.230 nan 0.000 0.434 173 V N -4.130 115.756 119.914 -0.047 0.000 2.686 173 V HA 0.814 4.933 4.120 -0.001 0.000 0.306 173 V C 0.315 176.387 176.094 -0.037 0.000 1.065 173 V CA -0.280 61.998 62.300 -0.038 0.000 0.894 173 V CB 0.818 32.631 31.823 -0.016 0.000 1.004 173 V HN 0.464 nan 8.190 nan 0.000 0.424 174 G N 2.560 111.344 108.800 -0.027 0.000 2.604 174 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.205 174 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.205 174 G C 0.232 175.171 174.900 0.065 0.000 1.186 174 G CA 0.767 45.867 45.100 0.000 0.000 0.753 174 G HN 1.157 nan 8.290 nan 0.000 0.526 175 W N 1.448 122.614 121.300 -0.224 0.000 2.865 175 W HA 0.753 5.413 4.660 -0.001 0.000 0.300 175 W C 1.125 177.401 176.519 -0.405 0.000 1.096 175 W CA 1.108 58.305 57.345 -0.248 0.000 1.524 175 W CB 0.786 30.136 29.460 -0.183 0.000 0.991 175 W HN 0.559 nan 8.180 nan 0.000 0.571 176 S N -0.257 115.173 115.700 -0.450 0.000 3.888 176 S HA 0.701 5.170 4.470 -0.001 0.000 0.307 176 S C -1.185 173.204 174.600 -0.353 0.000 1.122 176 S CA -0.550 57.333 58.200 -0.529 0.000 1.197 176 S CB 0.538 63.107 63.200 -1.052 0.000 1.533 176 S HN 0.004 nan 8.310 nan 0.000 0.696 177 R N -0.046 120.217 120.500 -0.395 0.000 2.692 177 R HA 0.457 4.797 4.340 -0.001 0.000 0.269 177 R C -2.304 173.821 176.300 -0.290 0.000 1.030 177 R CA -0.625 55.319 56.100 -0.259 0.000 0.882 177 R CB 0.194 30.414 30.300 -0.133 0.000 1.250 177 R HN 0.543 nan 8.270 nan 0.000 0.465 178 Y N 1.354 121.639 120.300 -0.025 0.000 2.331 178 Y HA 0.639 5.189 4.550 -0.001 0.000 0.338 178 Y C 0.203 176.112 175.900 0.016 0.000 0.992 178 Y CA -1.027 57.079 58.100 0.011 0.000 1.121 178 Y CB 1.672 40.166 38.460 0.057 0.000 1.184 178 Y HN 0.603 nan 8.280 nan 0.000 0.469 179 I N 6.353 127.059 120.570 0.226 0.000 2.722 179 I HA 0.600 4.770 4.170 -0.001 0.000 0.295 179 I C -2.823 173.387 176.117 0.154 0.000 1.161 179 I CA -2.790 58.608 61.300 0.164 0.000 1.032 179 I CB 2.857 40.951 38.000 0.156 0.000 1.244 179 I HN 0.300 nan 8.210 nan 0.000 0.421 180 P HA 0.272 nan 4.420 nan 0.000 0.274 180 P C -1.428 176.009 177.300 0.227 0.000 1.237 180 P CA 0.068 63.245 63.100 0.127 0.000 0.793 180 P CB 0.880 32.620 31.700 0.068 0.000 0.977 181 E N -0.659 119.709 120.200 0.279 0.000 2.446 181 E HA 0.461 4.810 4.350 -0.001 0.000 0.276 181 E C 0.490 177.239 176.600 0.249 0.000 0.969 181 E CA -0.865 55.730 56.400 0.325 0.000 0.800 181 E CB 1.385 31.341 29.700 0.428 0.000 1.341 181 E HN 0.621 nan 8.360 nan 0.000 0.460 182 G N 1.335 110.279 108.800 0.239 0.000 2.685 182 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.329 182 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.329 182 G C 0.735 175.707 174.900 0.120 0.000 1.271 182 G CA 0.936 46.135 45.100 0.165 0.000 1.003 182 G HN 0.565 nan 8.290 nan 0.000 0.549 183 M N 1.197 120.861 119.600 0.107 0.000 2.691 183 M HA 0.052 4.531 4.480 -0.001 0.000 0.227 183 M C 0.803 177.194 176.300 0.151 0.000 1.120 183 M CA 1.194 56.526 55.300 0.053 0.000 1.034 183 M CB -0.346 32.219 32.600 -0.058 0.000 1.675 183 M HN 0.513 nan 8.290 nan 0.000 0.514 184 Q N -2.086 117.836 119.800 0.203 0.000 2.481 184 Q HA -0.252 4.087 4.340 -0.001 0.000 0.272 184 Q C 0.501 176.696 176.000 0.326 0.000 1.157 184 Q CA 0.868 56.831 55.803 0.267 0.000 0.935 184 Q CB -2.952 25.906 28.738 0.201 0.000 1.338 184 Q HN 0.652 nan 8.270 nan 0.000 0.494 185 C N -1.011 118.482 119.300 0.322 0.000 3.228 185 C HA 0.225 4.685 4.460 -0.001 0.000 0.290 185 C C 1.294 176.461 174.990 0.295 0.000 1.301 185 C CA 0.390 59.541 59.018 0.220 0.000 1.703 185 C CB 0.104 28.034 27.740 0.317 0.000 2.141 185 C HN 0.616 nan 8.230 nan 0.000 0.656 186 S N -1.044 114.896 115.700 0.399 0.000 2.664 186 S HA 0.795 5.264 4.470 -0.001 0.000 0.304 186 S C -0.651 174.236 174.600 0.480 0.000 1.099 186 S CA -0.463 57.939 58.200 0.337 0.000 1.003 186 S CB 1.377 64.493 63.200 -0.140 0.000 1.092 186 S HN 0.364 nan 8.310 nan 0.000 0.525 187 c N -0.646 118.172 118.600 0.363 0.000 3.157 187 c HA 1.071 5.640 4.570 -0.001 0.000 0.368 187 c C 1.029 175.256 174.090 0.229 0.000 1.623 187 c CA 0.671 57.127 56.329 0.213 0.000 1.530 187 c CB 1.281 43.797 42.510 0.011 0.000 2.152 187 c HN 1.459 nan 8.230 nan 0.000 0.456 188 G N -0.176 108.768 108.800 0.240 0.000 2.403 188 G HA2 0.222 4.182 3.960 -0.001 0.000 0.223 188 G HA3 0.222 4.182 3.960 -0.001 0.000 0.223 188 G C -1.653 173.460 174.900 0.355 0.000 1.287 188 G CA -0.333 44.959 45.100 0.320 0.000 0.982 188 G HN 0.646 nan 8.290 nan 0.000 0.471 189 I N 1.650 122.298 120.570 0.130 0.000 2.577 189 I HA 0.419 4.589 4.170 -0.001 0.000 0.300 189 I C -0.088 175.711 176.117 -0.530 0.000 0.990 189 I CA -0.220 60.983 61.300 -0.162 0.000 1.283 189 I CB 1.449 39.341 38.000 -0.180 0.000 1.411 189 I HN 0.720 nan 8.210 nan 0.000 0.515 190 D N 4.095 124.278 120.400 -0.363 0.000 2.382 190 D HA 0.028 4.668 4.640 -0.001 0.000 0.245 190 D C -0.492 175.456 176.300 -0.586 0.000 1.120 190 D CA 0.632 54.475 54.000 -0.261 0.000 0.890 190 D CB 0.526 41.313 40.800 -0.022 0.000 1.201 190 D HN 0.375 nan 8.370 nan 0.000 0.433 191 Y N 1.250 121.349 120.300 -0.335 0.000 2.448 191 Y HA 0.169 4.718 4.550 -0.001 0.000 0.257 191 Y C 0.373 176.116 175.900 -0.262 0.000 1.089 191 Y CA -0.419 57.480 58.100 -0.336 0.000 1.245 191 Y CB -0.056 38.059 38.460 -0.576 0.000 1.282 191 Y HN 0.413 nan 8.280 nan 0.000 0.529 192 Y N 0.196 120.576 120.300 0.134 0.000 2.464 192 Y HA 0.214 4.763 4.550 -0.001 0.000 0.288 192 Y C 1.250 177.164 175.900 0.023 0.000 1.133 192 Y CA -0.001 58.068 58.100 -0.051 0.000 1.223 192 Y CB -0.438 37.762 38.460 -0.433 0.000 1.187 192 Y HN -0.148 nan 8.280 nan 0.000 0.539 193 T N -0.404 114.324 114.554 0.290 0.000 2.867 193 T HA 0.298 4.647 4.350 -0.001 0.000 0.282 193 T C -1.861 172.957 174.700 0.196 0.000 1.000 193 T CA -2.247 60.002 62.100 0.249 0.000 1.042 193 T CB 2.196 71.224 68.868 0.265 0.000 0.973 193 T HN -0.113 nan 8.240 nan 0.000 0.465 194 P HA -0.115 nan 4.420 nan 0.000 0.216 194 P C 0.711 178.116 177.300 0.176 0.000 1.153 194 P CA 0.815 63.998 63.100 0.138 0.000 0.844 194 P CB -0.422 31.333 31.700 0.092 0.000 0.787 195 H N 1.223 120.334 119.070 0.068 0.000 2.133 195 H HA -0.134 4.421 4.556 -0.001 0.000 0.319 195 H C 0.044 175.398 175.328 0.043 0.000 0.911 195 H CA 0.350 56.428 56.048 0.050 0.000 1.058 195 H CB -0.800 28.992 29.762 0.049 0.000 1.594 195 H HN 0.341 nan 8.280 nan 0.000 0.331 196 E N 1.752 121.922 120.200 -0.051 0.000 2.461 196 E HA -0.107 4.243 4.350 -0.001 0.000 0.196 196 E C 1.628 178.183 176.600 -0.076 0.000 1.129 196 E CA 0.199 56.583 56.400 -0.025 0.000 0.902 196 E CB 0.222 29.922 29.700 0.001 0.000 0.963 196 E HN 0.730 nan 8.360 nan 0.000 0.503 197 E N 0.587 120.663 120.200 -0.205 0.000 2.021 197 E HA -0.110 4.240 4.350 -0.001 0.000 0.189 197 E C 1.769 178.353 176.600 -0.028 0.000 0.980 197 E CA 1.043 57.343 56.400 -0.166 0.000 0.803 197 E CB 0.176 29.676 29.700 -0.333 0.000 0.766 197 E HN 0.001 nan 8.360 nan 0.000 0.449 198 T N -0.144 114.436 114.554 0.043 0.000 3.129 198 T HA 0.005 4.354 4.350 -0.001 0.000 0.251 198 T C 0.079 174.853 174.700 0.122 0.000 1.117 198 T CA 0.468 62.624 62.100 0.093 0.000 1.034 198 T CB -0.638 68.293 68.868 0.106 0.000 0.968 198 T HN 0.418 nan 8.240 nan 0.000 0.526 199 N N 1.021 119.789 118.700 0.114 0.000 2.610 199 N HA -0.181 4.558 4.740 -0.001 0.000 0.271 199 N C -0.037 175.533 175.510 0.101 0.000 1.146 199 N CA 0.208 53.349 53.050 0.152 0.000 0.711 199 N CB -0.697 37.938 38.487 0.246 0.000 0.883 199 N HN 0.408 nan 8.380 nan 0.000 0.548 200 N N 1.216 119.953 118.700 0.061 0.000 2.171 200 N HA -0.075 4.664 4.740 -0.001 0.000 0.184 200 N C 1.385 176.904 175.510 0.015 0.000 1.021 200 N CA 0.677 53.731 53.050 0.005 0.000 0.854 200 N CB -0.008 38.512 38.487 0.056 0.000 0.994 200 N HN 0.391 nan 8.380 nan 0.000 0.426 201 E N 0.670 120.925 120.200 0.093 0.000 2.132 201 E HA -0.276 4.074 4.350 -0.001 0.000 0.218 201 E C 1.979 178.622 176.600 0.073 0.000 1.058 201 E CA 1.977 58.455 56.400 0.130 0.000 0.882 201 E CB -0.432 29.354 29.700 0.143 0.000 0.774 201 E HN 0.528 nan 8.360 nan 0.000 0.467 202 S N -0.062 115.684 115.700 0.076 0.000 2.368 202 S HA -0.133 4.337 4.470 -0.001 0.000 0.224 202 S C 2.023 176.487 174.600 -0.227 0.000 1.029 202 S CA 0.995 59.252 58.200 0.095 0.000 0.988 202 S CB -0.711 62.727 63.200 0.397 0.000 0.838 202 S HN 0.290 nan 8.310 nan 0.000 0.462 203 F N 2.836 122.281 119.950 -0.841 0.000 2.171 203 F HA -0.029 4.498 4.527 -0.001 0.000 0.300 203 F C 2.196 177.678 175.800 -0.531 0.000 1.090 203 F CA 1.055 58.309 58.000 -1.243 0.000 1.293 203 F CB -0.490 37.695 39.000 -1.357 0.000 1.013 203 F HN 0.037 nan 8.300 nan 0.000 0.486 204 V N 1.106 120.820 119.914 -0.332 0.000 2.252 204 V HA -0.360 3.760 4.120 -0.001 0.000 0.249 204 V C 2.415 178.302 176.094 -0.346 0.000 1.056 204 V CA 2.415 64.474 62.300 -0.402 0.000 1.022 204 V CB -0.691 30.836 31.823 -0.493 0.000 0.641 204 V HN 0.371 nan 8.190 nan 0.000 0.445 205 I N -1.164 119.296 120.570 -0.185 0.000 2.163 205 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 205 I C 2.472 178.577 176.117 -0.021 0.000 1.081 205 I CA 2.163 63.442 61.300 -0.034 0.000 1.353 205 I CB -0.585 37.444 38.000 0.049 0.000 1.054 205 I HN 0.360 nan 8.210 nan 0.000 0.407 206 Y N 0.930 121.120 120.300 -0.183 0.000 2.228 206 Y HA -0.338 4.212 4.550 -0.001 0.000 0.285 206 Y C 2.602 178.414 175.900 -0.147 0.000 1.178 206 Y CA 1.722 59.747 58.100 -0.126 0.000 1.202 206 Y CB -0.063 38.310 38.460 -0.146 0.000 0.974 206 Y HN 0.095 nan 8.280 nan 0.000 0.527 207 M N -1.114 118.271 119.600 -0.358 0.000 2.073 207 M HA -0.159 4.320 4.480 -0.001 0.000 0.259 207 M C 2.020 178.288 176.300 -0.054 0.000 1.079 207 M CA 1.614 56.687 55.300 -0.379 0.000 1.131 207 M CB -1.256 30.931 32.600 -0.688 0.000 1.316 207 M HN 0.364 nan 8.290 nan 0.000 0.415 208 F N 0.572 120.418 119.950 -0.173 0.000 2.065 208 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 208 F C 2.461 178.269 175.800 0.013 0.000 1.112 208 F CA 1.521 59.472 58.000 -0.080 0.000 1.212 208 F CB -1.110 37.809 39.000 -0.134 0.000 0.975 208 F HN -0.025 nan 8.300 nan 0.000 0.476 209 V N -0.989 119.027 119.914 0.170 0.000 2.273 209 V HA -0.217 3.902 4.120 -0.001 0.000 0.242 209 V C 2.296 178.387 176.094 -0.005 0.000 1.035 209 V CA 1.462 63.799 62.300 0.062 0.000 1.013 209 V CB -0.926 30.909 31.823 0.020 0.000 0.652 209 V HN 0.109 nan 8.190 nan 0.000 0.452 210 V N -0.022 119.835 119.914 -0.095 0.000 2.913 210 V HA -0.146 3.974 4.120 -0.001 0.000 0.260 210 V C 1.660 177.503 176.094 -0.419 0.000 1.098 210 V CA 1.602 63.730 62.300 -0.286 0.000 1.121 210 V CB -0.950 30.562 31.823 -0.519 0.000 0.714 210 V HN 0.694 nan 8.190 nan 0.000 0.487 211 H N -3.511 115.549 119.070 -0.017 0.000 3.230 211 H HA 0.258 4.813 4.556 -0.001 0.000 0.259 211 H C 1.165 176.475 175.328 -0.030 0.000 1.195 211 H CA 0.141 56.161 56.048 -0.046 0.000 1.112 211 H CB 1.038 30.786 29.762 -0.023 0.000 1.638 211 H HN 0.496 nan 8.280 nan 0.000 0.624 212 F N 0.337 120.271 119.950 -0.026 0.000 2.102 212 F HA 0.191 4.717 4.527 -0.001 0.000 0.254 212 F C 1.598 177.349 175.800 -0.082 0.000 0.975 212 F CA 0.058 58.046 58.000 -0.020 0.000 1.176 212 F CB -0.175 38.929 39.000 0.172 0.000 1.358 212 F HN -0.143 nan 8.300 nan 0.000 0.728 213 I N 0.898 121.506 120.570 0.064 0.000 2.233 213 I HA -0.212 3.958 4.170 -0.001 0.000 0.243 213 I C 2.149 178.184 176.117 -0.137 0.000 1.093 213 I CA 1.538 62.796 61.300 -0.069 0.000 1.380 213 I CB -0.412 37.594 38.000 0.011 0.000 1.067 213 I HN 0.194 nan 8.210 nan 0.000 0.413 214 I N 0.751 121.260 120.570 -0.101 0.000 2.202 214 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 214 I C -0.371 175.671 176.117 -0.125 0.000 1.091 214 I CA 1.463 62.709 61.300 -0.091 0.000 1.368 214 I CB -1.355 36.612 38.000 -0.055 0.000 1.058 214 I HN 0.132 nan 8.210 nan 0.000 0.410 215 P HA -0.164 nan 4.420 nan 0.000 0.218 215 P C 1.908 178.999 177.300 -0.348 0.000 1.148 215 P CA 1.405 64.324 63.100 -0.301 0.000 0.822 215 P CB 0.041 31.348 31.700 -0.655 0.000 0.784 216 L N -1.411 119.559 121.223 -0.421 0.000 2.027 216 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 216 L C 2.375 178.977 176.870 -0.446 0.000 1.074 216 L CA 1.390 55.900 54.840 -0.550 0.000 0.745 216 L CB -0.644 41.045 42.059 -0.616 0.000 0.898 216 L HN -0.068 nan 8.230 nan 0.000 0.433 217 I N -0.663 119.792 120.570 -0.192 0.000 2.286 217 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 217 I C 1.751 177.893 176.117 0.041 0.000 1.115 217 I CA 0.874 62.173 61.300 -0.001 0.000 1.392 217 I CB -0.023 37.984 38.000 0.012 0.000 1.065 217 I HN 0.026 nan 8.210 nan 0.000 0.418 218 V N 0.853 120.753 119.914 -0.023 0.000 3.563 218 V HA 0.035 4.155 4.120 -0.001 0.000 0.299 218 V C 1.562 177.665 176.094 0.015 0.000 1.290 218 V CA 0.821 63.150 62.300 0.049 0.000 1.201 218 V CB -0.424 31.408 31.823 0.015 0.000 1.045 218 V HN 0.349 nan 8.190 nan 0.000 0.425 219 I N -1.683 118.827 120.570 -0.100 0.000 3.445 219 I HA 0.082 4.252 4.170 -0.001 0.000 0.288 219 I C 1.921 178.037 176.117 -0.000 0.000 1.198 219 I CA 0.652 61.860 61.300 -0.154 0.000 1.417 219 I CB 0.121 37.898 38.000 -0.371 0.000 1.205 219 I HN 0.212 nan 8.210 nan 0.000 0.448 220 F N 0.684 120.657 119.950 0.038 0.000 2.259 220 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 220 F C 2.280 178.177 175.800 0.162 0.000 1.088 220 F CA 0.909 58.977 58.000 0.114 0.000 1.358 220 F CB -1.040 37.998 39.000 0.063 0.000 1.040 220 F HN 0.047 nan 8.300 nan 0.000 0.505 221 F N -0.102 119.949 119.950 0.167 0.000 2.134 221 F HA -0.228 4.299 4.527 -0.001 0.000 0.299 221 F C 2.163 177.958 175.800 -0.007 0.000 1.097 221 F CA 1.528 59.560 58.000 0.053 0.000 1.264 221 F CB -0.622 38.373 39.000 -0.008 0.000 1.001 221 F HN -0.106 nan 8.300 nan 0.000 0.479 222 C N -0.267 118.851 119.300 -0.304 0.000 2.481 222 C HA -0.025 4.435 4.460 -0.001 0.000 0.275 222 C C 2.268 177.190 174.990 -0.113 0.000 1.419 222 C CA 0.567 59.288 59.018 -0.496 0.000 1.773 222 C CB -1.877 25.608 27.740 -0.424 0.000 1.862 222 C HN 0.730 nan 8.230 nan 0.000 0.530 223 Y N 1.627 121.893 120.300 -0.057 0.000 2.301 223 Y HA 0.227 4.777 4.550 -0.001 0.000 0.295 223 Y C 2.356 178.281 175.900 0.041 0.000 1.126 223 Y CA 1.572 59.699 58.100 0.045 0.000 1.154 223 Y CB -0.886 37.672 38.460 0.163 0.000 1.075 223 Y HN 0.122 nan 8.280 nan 0.000 0.534 224 G N 0.063 108.807 108.800 -0.093 0.000 2.432 224 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.219 224 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.219 224 G C 1.426 176.228 174.900 -0.163 0.000 1.135 224 G CA 0.677 45.655 45.100 -0.205 0.000 0.767 224 G HN 0.437 nan 8.290 nan 0.000 0.550 225 Q N -0.442 119.283 119.800 -0.126 0.000 2.373 225 Q HA 0.196 4.535 4.340 -0.001 0.000 0.206 225 Q C 1.317 177.378 176.000 0.101 0.000 0.942 225 Q CA 0.145 55.937 55.803 -0.020 0.000 0.953 225 Q CB 0.162 28.825 28.738 -0.126 0.000 1.022 225 Q HN 0.413 nan 8.270 nan 0.000 0.502 226 L N -1.816 119.398 121.223 -0.015 0.000 2.717 226 L HA 0.046 4.385 4.340 -0.001 0.000 0.239 226 L C 1.730 178.566 176.870 -0.057 0.000 1.086 226 L CA 0.435 55.271 54.840 -0.007 0.000 0.897 226 L CB 0.637 42.705 42.059 0.014 0.000 1.214 226 L HN -0.062 nan 8.230 nan 0.000 0.508 227 V N -0.607 119.232 119.914 -0.124 0.000 2.548 227 V HA -0.252 3.868 4.120 -0.001 0.000 0.249 227 V C 2.207 178.300 176.094 -0.001 0.000 1.055 227 V CA 1.813 64.060 62.300 -0.089 0.000 1.065 227 V CB -0.721 31.017 31.823 -0.142 0.000 0.681 227 V HN 0.462 nan 8.190 nan 0.000 0.462 228 F N 1.844 121.729 119.950 -0.108 0.000 2.186 228 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 228 F C 2.062 177.827 175.800 -0.059 0.000 1.090 228 F CA 1.842 59.798 58.000 -0.073 0.000 1.307 228 F CB -0.403 38.555 39.000 -0.069 0.000 1.019 228 F HN 0.090 nan 8.300 nan 0.000 0.489 229 T N -0.174 114.253 114.554 -0.213 0.000 3.148 229 T HA 0.053 4.403 4.350 -0.001 0.000 0.253 229 T C 1.836 176.417 174.700 -0.199 0.000 1.134 229 T CA 0.751 62.678 62.100 -0.290 0.000 1.051 229 T CB 0.030 68.833 68.868 -0.109 0.000 0.959 229 T HN 0.139 nan 8.240 nan 0.000 0.525 230 V N 0.635 120.460 119.914 -0.149 0.000 2.685 230 V HA 0.090 4.209 4.120 -0.001 0.000 0.244 230 V C 2.309 178.334 176.094 -0.115 0.000 1.054 230 V CA 1.031 63.269 62.300 -0.103 0.000 1.076 230 V CB 0.074 31.862 31.823 -0.059 0.000 0.725 230 V HN 0.212 nan 8.190 nan 0.000 0.467 231 K N 1.007 121.324 120.400 -0.138 0.000 2.054 231 K HA -0.023 4.297 4.320 -0.001 0.000 0.207 231 K C 2.071 178.582 176.600 -0.148 0.000 1.031 231 K CA 1.748 57.966 56.287 -0.115 0.000 0.952 231 K CB -0.193 32.260 32.500 -0.079 0.000 0.775 231 K HN 0.316 nan 8.250 nan 0.000 0.447 232 E N -1.355 118.707 120.200 -0.229 0.000 2.307 232 E HA 0.153 4.502 4.350 -0.001 0.000 0.195 232 E C 1.440 177.888 176.600 -0.254 0.000 0.975 232 E CA 0.522 56.794 56.400 -0.214 0.000 0.878 232 E CB 0.251 29.841 29.700 -0.182 0.000 0.845 232 E HN 0.378 nan 8.360 nan 0.000 0.488 233 A N 0.617 123.214 122.820 -0.372 0.000 1.935 233 A HA 0.185 4.504 4.320 -0.001 0.000 0.214 233 A C 2.133 179.603 177.584 -0.190 0.000 1.178 233 A CA 1.040 52.895 52.037 -0.304 0.000 0.640 233 A CB -0.124 18.631 19.000 -0.408 0.000 0.825 233 A HN 0.260 nan 8.150 nan 0.000 0.447 234 A N -0.729 121.987 122.820 -0.173 0.000 2.251 234 A HA 0.528 4.847 4.320 -0.001 0.000 0.209 234 A C 1.912 179.442 177.584 -0.091 0.000 1.187 234 A CA 0.999 52.964 52.037 -0.119 0.000 0.823 234 A CB -0.443 18.493 19.000 -0.106 0.000 0.846 234 A HN 0.834 nan 8.150 nan 0.000 0.486 235 A N -0.995 121.770 122.820 -0.092 0.000 2.218 235 A HA 0.102 4.421 4.320 -0.001 0.000 0.209 235 A C 1.806 179.353 177.584 -0.061 0.000 1.168 235 A CA 0.698 52.694 52.037 -0.068 0.000 0.804 235 A CB -0.103 18.858 19.000 -0.064 0.000 0.834 235 A HN 0.562 nan 8.150 nan 0.000 0.482 236 Q N -1.228 118.530 119.800 -0.070 0.000 2.378 236 Q HA 0.002 4.342 4.340 -0.001 0.000 0.229 236 Q C 1.440 177.405 176.000 -0.058 0.000 0.882 236 Q CA 0.106 55.873 55.803 -0.060 0.000 0.936 236 Q CB 0.089 28.790 28.738 -0.061 0.000 1.092 236 Q HN 0.550 nan 8.270 nan 0.000 0.535 237 Q N 0.949 120.709 119.800 -0.067 0.000 2.224 237 Q HA -0.097 4.242 4.340 -0.001 0.000 0.203 237 Q C 0.064 176.032 176.000 -0.053 0.000 0.970 237 Q CA 0.719 56.484 55.803 -0.064 0.000 0.865 237 Q CB -0.020 28.673 28.738 -0.075 0.000 0.922 237 Q HN 0.378 nan 8.270 nan 0.000 0.445 238 Q N 0.802 120.572 119.800 -0.050 0.000 2.459 238 Q HA -0.179 4.160 4.340 -0.001 0.000 0.322 238 Q C -1.008 174.969 176.000 -0.038 0.000 1.427 238 Q CA 0.388 56.166 55.803 -0.041 0.000 0.861 238 Q CB -1.259 27.458 28.738 -0.035 0.000 1.137 238 Q HN 0.453 nan 8.270 nan 0.000 0.394 239 E N 0.089 120.265 120.200 -0.040 0.000 2.283 239 E HA 0.384 4.733 4.350 -0.001 0.000 0.267 239 E C 0.265 176.848 176.600 -0.028 0.000 1.045 239 E CA -0.101 56.278 56.400 -0.035 0.000 0.884 239 E CB 0.876 30.552 29.700 -0.039 0.000 1.106 239 E HN 0.371 nan 8.360 nan 0.000 0.408 240 S N 0.366 116.052 115.700 -0.022 0.000 2.614 240 S HA 0.292 4.761 4.470 -0.001 0.000 0.265 240 S C 0.782 175.373 174.600 -0.014 0.000 1.303 240 S CA -0.346 57.844 58.200 -0.017 0.000 1.000 240 S CB 1.474 64.665 63.200 -0.014 0.000 0.935 240 S HN 0.636 nan 8.310 nan 0.000 0.551 241 A N 0.850 123.663 122.820 -0.011 0.000 2.123 241 A HA 0.109 4.429 4.320 -0.001 0.000 0.214 241 A C 1.961 179.543 177.584 -0.003 0.000 1.152 241 A CA 0.984 53.017 52.037 -0.008 0.000 0.728 241 A CB -1.186 17.809 19.000 -0.007 0.000 0.814 241 A HN 0.834 nan 8.150 nan 0.000 0.464 242 T N -0.431 114.121 114.554 -0.003 0.000 2.942 242 T HA -0.063 4.286 4.350 -0.001 0.000 0.265 242 T C 1.887 176.588 174.700 0.003 0.000 1.062 242 T CA 1.735 63.836 62.100 0.001 0.000 1.139 242 T CB -0.268 68.600 68.868 0.000 0.000 0.883 242 T HN 0.484 nan 8.240 nan 0.000 0.468 243 T N 2.169 116.722 114.554 -0.001 0.000 2.812 243 T HA -0.012 4.338 4.350 -0.001 0.000 0.264 243 T C 1.195 175.898 174.700 0.005 0.000 1.042 243 T CA 0.857 62.957 62.100 0.001 0.000 1.140 243 T CB -0.131 68.734 68.868 -0.006 0.000 0.870 243 T HN 0.392 nan 8.240 nan 0.000 0.445 244 Q N 0.702 120.503 119.800 0.001 0.000 3.041 244 Q HA 0.300 4.639 4.340 -0.001 0.000 0.372 244 Q C 1.277 177.282 176.000 0.009 0.000 1.241 244 Q CA -0.141 55.665 55.803 0.005 0.000 1.010 244 Q CB 0.497 29.234 28.738 -0.003 0.000 1.467 244 Q HN 0.270 nan 8.270 nan 0.000 0.462 245 K N -0.088 120.320 120.400 0.013 0.000 2.325 245 K HA 0.184 4.504 4.320 -0.001 0.000 0.203 245 K C 1.449 178.063 176.600 0.023 0.000 1.128 245 K CA 0.778 57.075 56.287 0.016 0.000 0.931 245 K CB 0.331 32.839 32.500 0.013 0.000 1.125 245 K HN 0.289 nan 8.250 nan 0.000 0.487 246 A N 1.158 123.994 122.820 0.027 0.000 2.030 246 A HA 0.024 4.343 4.320 -0.001 0.000 0.215 246 A C 1.524 179.134 177.584 0.043 0.000 1.164 246 A CA 0.639 52.698 52.037 0.036 0.000 0.697 246 A CB -0.051 18.971 19.000 0.038 0.000 0.827 246 A HN 0.232 nan 8.150 nan 0.000 0.457 247 E N -0.021 120.201 120.200 0.037 0.000 2.409 247 E HA -0.106 4.243 4.350 -0.001 0.000 0.198 247 E C 1.250 177.873 176.600 0.038 0.000 1.024 247 E CA 0.785 57.209 56.400 0.039 0.000 0.861 247 E CB -0.009 29.708 29.700 0.027 0.000 0.788 247 E HN 0.601 nan 8.360 nan 0.000 0.521 248 K N 0.211 120.632 120.400 0.034 0.000 2.358 248 K HA 0.006 4.325 4.320 -0.001 0.000 0.197 248 K C 1.582 178.207 176.600 0.042 0.000 1.025 248 K CA 0.085 56.392 56.287 0.033 0.000 1.104 248 K CB 0.597 33.110 32.500 0.022 0.000 0.855 248 K HN -0.129 nan 8.250 nan 0.000 0.531 249 E N -0.383 119.846 120.200 0.048 0.000 2.367 249 E HA 0.015 4.364 4.350 -0.001 0.000 0.204 249 E C 1.488 178.130 176.600 0.069 0.000 0.840 249 E CA 0.509 56.942 56.400 0.054 0.000 1.051 249 E CB 0.526 30.254 29.700 0.048 0.000 1.051 249 E HN 0.007 nan 8.360 nan 0.000 0.509 250 V N 1.411 121.369 119.914 0.074 0.000 2.427 250 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 250 V C 2.319 178.469 176.094 0.093 0.000 1.051 250 V CA 2.120 64.475 62.300 0.091 0.000 1.048 250 V CB -0.737 31.143 31.823 0.095 0.000 0.666 250 V HN 0.238 nan 8.190 nan 0.000 0.456 251 T N -0.001 114.603 114.554 0.084 0.000 2.708 251 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 251 T C 1.759 176.514 174.700 0.093 0.000 1.037 251 T CA 1.109 63.262 62.100 0.088 0.000 1.146 251 T CB -0.280 68.636 68.868 0.079 0.000 0.865 251 T HN 0.365 nan 8.240 nan 0.000 0.435 252 R N 0.649 121.200 120.500 0.084 0.000 2.343 252 R HA 0.232 4.571 4.340 -0.001 0.000 0.202 252 R C 1.806 178.157 176.300 0.085 0.000 1.023 252 R CA 0.257 56.407 56.100 0.083 0.000 1.084 252 R CB -0.254 30.088 30.300 0.070 0.000 0.956 252 R HN 0.476 nan 8.270 nan 0.000 0.478 253 M N -1.009 118.647 119.600 0.093 0.000 2.879 253 M HA 0.012 4.491 4.480 -0.001 0.000 0.241 253 M C 1.515 177.879 176.300 0.106 0.000 1.523 253 M CA 0.666 56.028 55.300 0.103 0.000 1.195 253 M CB 0.325 32.996 32.600 0.119 0.000 1.277 253 M HN -0.105 nan 8.290 nan 0.000 0.557 254 V N 2.067 122.042 119.914 0.102 0.000 2.469 254 V HA -0.219 3.901 4.120 -0.001 0.000 0.251 254 V C 2.060 178.193 176.094 0.066 0.000 1.064 254 V CA 1.244 63.594 62.300 0.084 0.000 1.066 254 V CB -0.475 31.396 31.823 0.079 0.000 0.667 254 V HN 0.481 nan 8.190 nan 0.000 0.461 255 I N -0.469 120.148 120.570 0.078 0.000 3.875 255 I HA 0.094 4.263 4.170 -0.001 0.000 0.329 255 I C 1.632 177.785 176.117 0.060 0.000 1.295 255 I CA 0.562 61.902 61.300 0.067 0.000 1.129 255 I CB -0.170 37.902 38.000 0.120 0.000 1.008 255 I HN 0.248 nan 8.210 nan 0.000 0.413 256 I N 0.105 120.719 120.570 0.072 0.000 3.035 256 I HA -0.022 4.147 4.170 -0.001 0.000 0.271 256 I C 2.266 178.429 176.117 0.078 0.000 1.190 256 I CA 0.893 62.234 61.300 0.068 0.000 1.472 256 I CB -0.430 37.613 38.000 0.073 0.000 1.116 256 I HN 0.171 nan 8.210 nan 0.000 0.443 257 M N 0.078 119.736 119.600 0.098 0.000 2.229 257 M HA -0.110 4.370 4.480 -0.001 0.000 0.264 257 M C 2.298 178.684 176.300 0.143 0.000 1.063 257 M CA 1.145 56.532 55.300 0.145 0.000 1.114 257 M CB -0.250 32.428 32.600 0.130 0.000 1.387 257 M HN -0.045 nan 8.290 nan 0.000 0.420 258 V N 0.484 120.428 119.914 0.051 0.000 2.407 258 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 258 V C 2.130 178.277 176.094 0.087 0.000 1.055 258 V CA 1.692 63.994 62.300 0.003 0.000 1.049 258 V CB -0.472 31.294 31.823 -0.096 0.000 0.662 258 V HN 0.418 nan 8.190 nan 0.000 0.455 259 I N 0.434 121.047 120.570 0.071 0.000 2.142 259 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 259 I C 2.675 178.855 176.117 0.106 0.000 1.078 259 I CA 1.641 62.986 61.300 0.074 0.000 1.343 259 I CB -0.649 37.376 38.000 0.042 0.000 1.046 259 I HN 0.271 nan 8.210 nan 0.000 0.405 260 A N 0.215 123.081 122.820 0.076 0.000 1.978 260 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 260 A C 2.193 179.951 177.584 0.290 0.000 1.170 260 A CA 1.425 53.445 52.037 -0.029 0.000 0.636 260 A CB -1.103 17.708 19.000 -0.315 0.000 0.810 260 A HN 0.459 nan 8.150 nan 0.000 0.448 261 F N -0.450 119.654 119.950 0.257 0.000 2.583 261 F HA 0.030 4.556 4.527 -0.001 0.000 0.297 261 F C 1.502 177.530 175.800 0.381 0.000 1.131 261 F CA 1.090 59.284 58.000 0.325 0.000 1.467 261 F CB 0.126 39.156 39.000 0.050 0.000 1.097 261 F HN 0.132 nan 8.300 nan 0.000 0.586 262 L N -1.675 119.776 121.223 0.380 0.000 2.749 262 L HA 0.101 4.440 4.340 -0.001 0.000 0.242 262 L C 2.004 179.022 176.870 0.247 0.000 1.103 262 L CA 0.027 55.058 54.840 0.319 0.000 0.906 262 L CB -0.008 42.181 42.059 0.217 0.000 1.228 262 L HN -0.016 nan 8.230 nan 0.000 0.517 263 I N 0.847 121.525 120.570 0.179 0.000 2.194 263 I HA -0.392 3.777 4.170 -0.001 0.000 0.246 263 I C 2.388 178.554 176.117 0.081 0.000 1.093 263 I CA 2.004 63.359 61.300 0.091 0.000 1.355 263 I CB -0.121 37.885 38.000 0.011 0.000 1.046 263 I HN 0.560 nan 8.210 nan 0.000 0.413 264 C N -3.685 115.655 119.300 0.067 0.000 3.188 264 C HA 0.173 4.632 4.460 -0.001 0.000 0.315 264 C C 2.113 177.025 174.990 -0.130 0.000 1.285 264 C CA -1.007 57.985 59.018 -0.043 0.000 1.729 264 C CB -1.471 26.230 27.740 -0.067 0.000 2.257 264 C HN 0.560 nan 8.230 nan 0.000 0.645 265 W N 0.753 122.121 121.300 0.113 0.000 2.678 265 W HA 0.241 4.900 4.660 -0.001 0.000 0.256 265 W C 2.207 178.857 176.519 0.218 0.000 1.280 265 W CA -0.049 57.376 57.345 0.133 0.000 1.345 265 W CB -0.170 29.302 29.460 0.020 0.000 1.118 265 W HN 0.194 nan 8.180 nan 0.000 0.629 266 L N 0.885 122.327 121.223 0.364 0.000 2.084 266 L HA 0.071 4.410 4.340 -0.001 0.000 0.202 266 L C -0.610 176.338 176.870 0.130 0.000 1.074 266 L CA 1.598 56.602 54.840 0.272 0.000 0.757 266 L CB -1.762 40.440 42.059 0.238 0.000 0.918 266 L HN -0.286 nan 8.230 nan 0.000 0.444 267 P HA -0.232 nan 4.420 nan 0.000 0.218 267 P C 0.874 178.160 177.300 -0.025 0.000 1.146 267 P CA 1.577 64.662 63.100 -0.026 0.000 0.820 267 P CB -0.070 31.587 31.700 -0.072 0.000 0.778 268 Y N -0.126 120.123 120.300 -0.085 0.000 2.186 268 Y HA 0.164 4.714 4.550 -0.001 0.000 0.286 268 Y C 2.501 178.373 175.900 -0.047 0.000 1.109 268 Y CA 1.479 59.523 58.100 -0.093 0.000 1.099 268 Y CB -0.906 37.487 38.460 -0.111 0.000 1.030 268 Y HN -0.162 nan 8.280 nan 0.000 0.495 269 A N 0.180 123.085 122.820 0.142 0.000 1.902 269 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 269 A C 2.350 179.919 177.584 -0.026 0.000 1.181 269 A CA 1.740 53.762 52.037 -0.025 0.000 0.623 269 A CB -1.745 17.170 19.000 -0.142 0.000 0.818 269 A HN 0.644 nan 8.150 nan 0.000 0.443 270 G N -0.959 107.830 108.800 -0.018 0.000 2.448 270 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.219 270 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.219 270 G C 1.369 176.370 174.900 0.167 0.000 1.127 270 G CA 1.191 46.323 45.100 0.053 0.000 0.766 270 G HN 0.333 nan 8.290 nan 0.000 0.552 271 V N 0.906 120.823 119.914 0.005 0.000 2.788 271 V HA 0.092 4.211 4.120 -0.001 0.000 0.251 271 V C 3.091 179.119 176.094 -0.110 0.000 1.068 271 V CA 1.334 63.591 62.300 -0.072 0.000 1.090 271 V CB -0.027 31.594 31.823 -0.336 0.000 0.710 271 V HN 0.432 nan 8.190 nan 0.000 0.467 272 A N -0.077 122.585 122.820 -0.263 0.000 2.067 272 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 272 A C 2.002 179.576 177.584 -0.016 0.000 1.158 272 A CA 1.715 53.426 52.037 -0.543 0.000 0.661 272 A CB -0.578 17.991 19.000 -0.718 0.000 0.801 272 A HN 0.600 nan 8.150 nan 0.000 0.452 273 F N -0.752 119.318 119.950 0.199 0.000 2.084 273 F HA -0.170 4.356 4.527 -0.001 0.000 0.296 273 F C 2.069 178.009 175.800 0.233 0.000 1.111 273 F CA 1.763 59.949 58.000 0.311 0.000 1.224 273 F CB -0.840 38.210 39.000 0.083 0.000 0.991 273 F HN 0.322 nan 8.300 nan 0.000 0.471 274 Y N 1.014 121.142 120.300 -0.287 0.000 2.114 274 Y HA -0.304 4.245 4.550 -0.001 0.000 0.282 274 Y C 2.179 178.023 175.900 -0.093 0.000 1.165 274 Y CA 2.529 60.480 58.100 -0.248 0.000 1.148 274 Y CB -0.506 37.993 38.460 0.065 0.000 0.972 274 Y HN 0.183 nan 8.280 nan 0.000 0.504 275 I N -0.924 119.733 120.570 0.144 0.000 2.179 275 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 275 I C 2.195 178.184 176.117 -0.214 0.000 1.088 275 I CA 1.614 62.830 61.300 -0.140 0.000 1.357 275 I CB -0.628 37.242 38.000 -0.217 0.000 1.051 275 I HN 0.260 nan 8.210 nan 0.000 0.409 276 F N 1.908 121.714 119.950 -0.241 0.000 2.269 276 F HA -0.227 4.300 4.527 -0.001 0.000 0.301 276 F C 2.517 178.165 175.800 -0.253 0.000 1.082 276 F CA 1.873 59.776 58.000 -0.162 0.000 1.360 276 F CB -0.538 38.474 39.000 0.020 0.000 1.041 276 F HN 0.134 nan 8.300 nan 0.000 0.512 277 T N -3.878 110.309 114.554 -0.611 0.000 3.081 277 T HA 0.011 4.360 4.350 -0.001 0.000 0.255 277 T C 1.204 175.347 174.700 -0.929 0.000 1.113 277 T CA 1.302 62.881 62.100 -0.869 0.000 1.082 277 T CB -0.555 67.689 68.868 -1.041 0.000 0.939 277 T HN 0.468 nan 8.240 nan 0.000 0.506 278 H N 0.531 119.286 119.070 -0.525 0.000 2.855 278 H HA 0.338 4.893 4.556 -0.001 0.000 0.259 278 H C 1.416 176.537 175.328 -0.344 0.000 0.972 278 H CA -0.122 55.648 56.048 -0.465 0.000 1.213 278 H CB 0.172 29.576 29.762 -0.595 0.000 1.451 278 H HN 0.229 nan 8.280 nan 0.000 0.484 279 Q N -0.500 119.149 119.800 -0.251 0.000 2.010 279 Q HA -0.257 4.082 4.340 -0.001 0.000 0.181 279 Q C 1.076 177.103 176.000 0.044 0.000 0.682 279 Q CA 1.446 57.177 55.803 -0.121 0.000 1.544 279 Q CB -0.987 27.665 28.738 -0.145 0.000 1.985 279 Q HN 0.656 nan 8.270 nan 0.000 0.655 280 G N -0.993 107.833 108.800 0.044 0.000 5.129 280 G HA2 0.305 4.265 3.960 -0.001 0.000 0.253 280 G HA3 0.305 4.265 3.960 -0.001 0.000 0.253 280 G C -0.555 174.427 174.900 0.137 0.000 0.912 280 G CA 0.251 45.446 45.100 0.157 0.000 0.729 280 G HN 0.136 nan 8.290 nan 0.000 0.373 281 S N -0.271 115.473 115.700 0.073 0.000 2.632 281 S HA 0.308 4.777 4.470 -0.001 0.000 0.267 281 S C -0.122 174.642 174.600 0.274 0.000 1.276 281 S CA -0.248 57.961 58.200 0.016 0.000 0.998 281 S CB 1.372 64.411 63.200 -0.267 0.000 0.953 281 S HN 0.137 nan 8.310 nan 0.000 0.547 282 D N 2.020 122.507 120.400 0.144 0.000 3.057 282 D HA 0.219 4.858 4.640 -0.001 0.000 0.246 282 D C 0.168 176.537 176.300 0.115 0.000 1.238 282 D CA -0.217 53.857 54.000 0.123 0.000 0.949 282 D CB -0.511 40.299 40.800 0.016 0.000 1.086 282 D HN 0.460 nan 8.370 nan 0.000 0.487 283 F N -0.922 118.918 119.950 -0.182 0.000 2.647 283 F HA 0.514 5.040 4.527 -0.001 0.000 0.300 283 F C 1.113 176.832 175.800 -0.135 0.000 1.106 283 F CA -0.926 56.841 58.000 -0.389 0.000 1.313 283 F CB -0.771 37.740 39.000 -0.815 0.000 1.007 283 F HN 0.039 nan 8.300 nan 0.000 0.536 284 G N 2.367 111.030 108.800 -0.229 0.000 2.595 284 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.382 284 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.382 284 G C -1.515 173.314 174.900 -0.118 0.000 1.327 284 G CA 0.186 45.209 45.100 -0.128 0.000 0.916 284 G HN 0.295 nan 8.290 nan 0.000 0.547 285 P HA 0.097 nan 4.420 nan 0.000 0.220 285 P C 2.093 179.431 177.300 0.063 0.000 1.154 285 P CA 1.278 64.395 63.100 0.027 0.000 0.837 285 P CB 0.051 31.764 31.700 0.021 0.000 0.815 286 I N -1.627 118.982 120.570 0.065 0.000 2.423 286 I HA -0.212 3.957 4.170 -0.001 0.000 0.254 286 I C 2.360 178.545 176.117 0.113 0.000 1.151 286 I CA 1.106 62.442 61.300 0.060 0.000 1.421 286 I CB -0.951 37.073 38.000 0.040 0.000 1.079 286 I HN -0.216 nan 8.210 nan 0.000 0.431 287 F N 0.956 120.904 119.950 -0.002 0.000 2.091 287 F HA -0.280 4.247 4.527 -0.001 0.000 0.299 287 F C 2.354 178.170 175.800 0.027 0.000 1.103 287 F CA 1.911 59.924 58.000 0.021 0.000 1.228 287 F CB -0.088 38.981 39.000 0.115 0.000 0.984 287 F HN 0.071 nan 8.300 nan 0.000 0.477 288 M N -0.933 118.752 119.600 0.141 0.000 2.414 288 M HA 0.075 4.555 4.480 -0.001 0.000 0.251 288 M C 1.694 178.034 176.300 0.066 0.000 1.116 288 M CA 0.883 56.221 55.300 0.063 0.000 1.056 288 M CB -0.721 32.004 32.600 0.208 0.000 1.388 288 M HN -0.010 nan 8.290 nan 0.000 0.487 289 T N 0.568 115.163 114.554 0.069 0.000 2.639 289 T HA -0.034 4.315 4.350 -0.001 0.000 0.261 289 T C 1.791 176.572 174.700 0.136 0.000 1.053 289 T CA 1.995 64.150 62.100 0.091 0.000 1.158 289 T CB -0.406 68.540 68.868 0.129 0.000 0.863 289 T HN 0.371 nan 8.240 nan 0.000 0.413 290 I N 2.292 122.925 120.570 0.105 0.000 2.208 290 I HA -0.139 4.031 4.170 -0.001 0.000 0.245 290 I C -0.432 175.761 176.117 0.127 0.000 1.097 290 I CA 1.186 62.559 61.300 0.122 0.000 1.363 290 I CB -1.451 36.528 38.000 -0.036 0.000 1.051 290 I HN 0.261 nan 8.210 nan 0.000 0.413 291 P HA -0.137 nan 4.420 nan 0.000 0.219 291 P C 1.458 178.834 177.300 0.127 0.000 1.150 291 P CA 1.865 65.007 63.100 0.069 0.000 0.814 291 P CB 0.034 31.752 31.700 0.029 0.000 0.787 292 A N -0.435 122.459 122.820 0.124 0.000 1.877 292 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 292 A C 2.105 179.527 177.584 -0.270 0.000 1.186 292 A CA 1.342 53.282 52.037 -0.162 0.000 0.620 292 A CB -1.709 17.192 19.000 -0.164 0.000 0.822 292 A HN 0.127 nan 8.150 nan 0.000 0.443 293 F N -2.595 117.421 119.950 0.111 0.000 2.335 293 F HA 0.062 4.588 4.527 -0.001 0.000 0.296 293 F C 1.968 177.875 175.800 0.177 0.000 1.091 293 F CA 0.335 58.430 58.000 0.159 0.000 1.399 293 F CB -0.183 39.013 39.000 0.327 0.000 1.067 293 F HN 0.194 nan 8.300 nan 0.000 0.520 294 F N 0.532 120.588 119.950 0.177 0.000 2.186 294 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 294 F C 2.474 178.180 175.800 -0.156 0.000 1.090 294 F CA 1.144 59.174 58.000 0.050 0.000 1.307 294 F CB -0.754 38.227 39.000 -0.032 0.000 1.019 294 F HN -0.093 nan 8.300 nan 0.000 0.489 295 A N -0.528 122.152 122.820 -0.233 0.000 2.024 295 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 295 A C 2.077 179.326 177.584 -0.560 0.000 1.164 295 A CA 1.560 53.084 52.037 -0.854 0.000 0.643 295 A CB -0.604 17.624 19.000 -1.286 0.000 0.806 295 A HN 0.362 nan 8.150 nan 0.000 0.451 296 K N -0.273 120.020 120.400 -0.179 0.000 2.487 296 K HA -0.022 4.298 4.320 -0.001 0.000 0.192 296 K C 1.331 177.996 176.600 0.109 0.000 1.027 296 K CA 1.033 57.360 56.287 0.066 0.000 1.054 296 K CB -0.083 32.573 32.500 0.261 0.000 0.824 296 K HN 0.676 nan 8.250 nan 0.000 0.510 297 T N -1.637 112.909 114.554 -0.013 0.000 3.284 297 T HA -0.033 4.316 4.350 -0.001 0.000 0.252 297 T C 1.340 175.983 174.700 -0.095 0.000 1.144 297 T CA 0.424 62.509 62.100 -0.025 0.000 1.021 297 T CB -0.173 68.671 68.868 -0.040 0.000 0.984 297 T HN 0.035 nan 8.240 nan 0.000 0.545 298 S N -0.301 115.352 115.700 -0.079 0.000 2.754 298 S HA 0.543 5.013 4.470 -0.001 0.000 0.223 298 S C 1.595 176.092 174.600 -0.171 0.000 0.951 298 S CA -0.150 57.930 58.200 -0.200 0.000 0.954 298 S CB -0.164 63.208 63.200 0.287 0.000 0.780 298 S HN 0.635 nan 8.310 nan 0.000 0.509 299 A N 0.149 122.923 122.820 -0.076 0.000 2.192 299 A HA 0.511 4.830 4.320 -0.001 0.000 0.208 299 A C 1.810 179.387 177.584 -0.010 0.000 1.220 299 A CA 0.484 52.527 52.037 0.010 0.000 0.900 299 A CB -0.151 18.948 19.000 0.165 0.000 0.937 299 A HN 0.465 nan 8.150 nan 0.000 0.487 300 V N -0.443 119.440 119.914 -0.052 0.000 2.788 300 V HA -0.014 4.105 4.120 -0.001 0.000 0.241 300 V C 2.209 178.343 176.094 0.067 0.000 1.083 300 V CA 1.640 63.954 62.300 0.023 0.000 1.103 300 V CB -0.496 31.351 31.823 0.040 0.000 0.800 300 V HN 0.732 nan 8.190 nan 0.000 0.476 301 Y N 0.725 121.092 120.300 0.112 0.000 2.439 301 Y HA 0.057 4.606 4.550 -0.001 0.000 0.292 301 Y C 1.836 177.820 175.900 0.140 0.000 1.130 301 Y CA 1.197 59.366 58.100 0.115 0.000 1.254 301 Y CB -1.591 36.931 38.460 0.104 0.000 1.000 301 Y HN 0.331 nan 8.280 nan 0.000 0.554 302 N N 1.828 120.630 118.700 0.170 0.000 2.025 302 N HA -0.095 4.645 4.740 -0.001 0.000 0.194 302 N C -0.886 174.767 175.510 0.238 0.000 1.044 302 N CA 2.299 55.484 53.050 0.225 0.000 0.851 302 N CB -1.477 37.054 38.487 0.073 0.000 1.036 302 N HN 0.297 nan 8.380 nan 0.000 0.422 303 P HA -0.064 nan 4.420 nan 0.000 0.218 303 P C 1.131 178.596 177.300 0.276 0.000 1.149 303 P CA 0.729 64.001 63.100 0.287 0.000 0.817 303 P CB 0.120 31.958 31.700 0.231 0.000 0.785 304 V N -0.683 119.372 119.914 0.235 0.000 2.759 304 V HA -0.189 3.931 4.120 -0.001 0.000 0.256 304 V C 2.181 178.394 176.094 0.197 0.000 1.080 304 V CA 1.457 63.877 62.300 0.200 0.000 1.101 304 V CB -0.946 30.990 31.823 0.187 0.000 0.698 304 V HN 0.099 nan 8.190 nan 0.000 0.477 305 I N -1.441 119.272 120.570 0.237 0.000 2.339 305 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 305 I C 2.404 178.668 176.117 0.244 0.000 1.096 305 I CA 1.267 62.695 61.300 0.214 0.000 1.408 305 I CB -0.473 37.656 38.000 0.215 0.000 1.092 305 I HN 0.300 nan 8.210 nan 0.000 0.423 306 Y N 2.065 122.446 120.300 0.134 0.000 2.224 306 Y HA -0.190 4.360 4.550 -0.001 0.000 0.289 306 Y C 2.183 178.218 175.900 0.225 0.000 1.146 306 Y CA 1.389 59.553 58.100 0.106 0.000 1.182 306 Y CB -0.295 38.174 38.460 0.015 0.000 0.983 306 Y HN 0.044 nan 8.280 nan 0.000 0.524 307 I N -1.197 119.473 120.570 0.167 0.000 2.235 307 I HA -0.270 3.900 4.170 -0.001 0.000 0.241 307 I C 2.343 178.507 176.117 0.079 0.000 1.085 307 I CA 0.908 62.307 61.300 0.165 0.000 1.378 307 I CB -0.343 37.758 38.000 0.168 0.000 1.076 307 I HN 0.147 nan 8.210 nan 0.000 0.415 308 M N -0.243 119.414 119.600 0.095 0.000 2.098 308 M HA -0.096 4.383 4.480 -0.001 0.000 0.262 308 M C 2.247 178.587 176.300 0.068 0.000 1.072 308 M CA 1.898 57.239 55.300 0.068 0.000 1.133 308 M CB -0.666 31.981 32.600 0.078 0.000 1.344 308 M HN 0.232 nan 8.290 nan 0.000 0.414 309 M N -0.949 118.708 119.600 0.095 0.000 2.561 309 M HA 0.020 4.499 4.480 -0.001 0.000 0.238 309 M C 0.438 176.798 176.300 0.099 0.000 1.131 309 M CA 0.212 55.567 55.300 0.092 0.000 1.046 309 M CB -0.209 32.452 32.600 0.102 0.000 1.532 309 M HN 0.206 nan 8.290 nan 0.000 0.497 310 N N 1.215 119.978 118.700 0.106 0.000 2.936 310 N HA 0.074 4.814 4.740 -0.001 0.000 0.243 310 N C 0.475 176.031 175.510 0.077 0.000 1.149 310 N CA -0.011 53.102 53.050 0.105 0.000 0.914 310 N CB 0.841 39.404 38.487 0.127 0.000 1.179 310 N HN -0.035 nan 8.380 nan 0.000 0.502 311 K N 1.046 121.476 120.400 0.049 0.000 2.209 311 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 311 K C 1.947 178.550 176.600 0.006 0.000 1.048 311 K CA 1.068 57.361 56.287 0.011 0.000 0.940 311 K CB 0.028 32.534 32.500 0.009 0.000 0.729 311 K HN 0.458 nan 8.250 nan 0.000 0.451 312 Q N -0.472 119.357 119.800 0.048 0.000 2.242 312 Q HA -0.237 4.103 4.340 -0.001 0.000 0.211 312 Q C 1.505 177.548 176.000 0.072 0.000 0.992 312 Q CA 2.028 57.868 55.803 0.062 0.000 0.889 312 Q CB -0.117 28.677 28.738 0.093 0.000 0.913 312 Q HN 0.513 nan 8.270 nan 0.000 0.422 313 F N -1.149 118.725 119.950 -0.127 0.000 2.727 313 F HA 0.307 4.834 4.527 -0.001 0.000 0.302 313 F C 1.748 177.427 175.800 -0.202 0.000 1.107 313 F CA -0.313 57.574 58.000 -0.188 0.000 1.277 313 F CB -0.026 38.810 39.000 -0.272 0.000 1.079 313 F HN -0.181 nan 8.300 nan 0.000 0.594 314 R N 0.995 121.230 120.500 -0.441 0.000 2.357 314 R HA -0.056 4.283 4.340 -0.001 0.000 0.202 314 R C 0.446 176.520 176.300 -0.376 0.000 1.047 314 R CA 1.305 57.114 56.100 -0.487 0.000 1.034 314 R CB -0.532 29.637 30.300 -0.218 0.000 0.875 314 R HN 0.500 nan 8.270 nan 0.000 0.473 315 N N -1.432 117.070 118.700 -0.330 0.000 2.387 315 N HA -0.047 4.692 4.740 -0.001 0.000 0.176 315 N C 1.415 176.771 175.510 -0.257 0.000 1.022 315 N CA 0.551 53.467 53.050 -0.223 0.000 0.883 315 N CB -0.116 38.287 38.487 -0.140 0.000 1.019 315 N HN 0.054 nan 8.380 nan 0.000 0.435 316 C N 0.612 119.655 119.300 -0.428 0.000 2.419 316 C HA 0.062 4.522 4.460 -0.001 0.000 0.281 316 C C 2.543 177.376 174.990 -0.261 0.000 1.336 316 C CA 0.490 59.175 59.018 -0.555 0.000 1.770 316 C CB -0.943 26.218 27.740 -0.965 0.000 1.929 316 C HN 0.504 nan 8.230 nan 0.000 0.509 317 M N 0.506 119.890 119.600 -0.361 0.000 2.193 317 M HA -0.069 4.410 4.480 -0.001 0.000 0.265 317 M C 1.963 178.193 176.300 -0.116 0.000 1.071 317 M CA 1.598 56.754 55.300 -0.240 0.000 1.140 317 M CB -0.056 32.317 32.600 -0.378 0.000 1.369 317 M HN 0.225 nan 8.290 nan 0.000 0.423 318 V N 0.263 120.101 119.914 -0.126 0.000 2.913 318 V HA -0.190 3.929 4.120 -0.001 0.000 0.260 318 V C 2.013 178.095 176.094 -0.020 0.000 1.098 318 V CA 1.898 64.160 62.300 -0.064 0.000 1.121 318 V CB -1.477 30.305 31.823 -0.068 0.000 0.714 318 V HN 0.555 nan 8.190 nan 0.000 0.487 319 T N -0.234 114.321 114.554 0.002 0.000 2.915 319 T HA -0.141 4.208 4.350 -0.001 0.000 0.269 319 T C 1.911 176.643 174.700 0.053 0.000 1.071 319 T CA 1.786 63.917 62.100 0.052 0.000 1.132 319 T CB -0.316 68.640 68.868 0.147 0.000 0.878 319 T HN 0.608 nan 8.240 nan 0.000 0.479 320 T N 2.255 116.841 114.554 0.054 0.000 2.942 320 T HA 0.191 4.540 4.350 -0.001 0.000 0.265 320 T C 1.966 176.687 174.700 0.034 0.000 1.062 320 T CA 0.461 62.596 62.100 0.058 0.000 1.139 320 T CB -0.323 68.590 68.868 0.075 0.000 0.883 320 T HN 0.243 nan 8.240 nan 0.000 0.468 321 L N 0.440 121.675 121.223 0.021 0.000 2.141 321 L HA 0.030 4.369 4.340 -0.001 0.000 0.209 321 L C 1.626 178.504 176.870 0.014 0.000 1.094 321 L CA 0.118 54.966 54.840 0.014 0.000 0.763 321 L CB -0.376 41.685 42.059 0.004 0.000 0.908 321 L HN 0.317 nan 8.230 nan 0.000 0.437 322 C N -0.702 118.607 119.300 0.014 0.000 2.652 322 C HA 0.123 4.582 4.460 -0.001 0.000 0.412 322 C C 1.469 176.466 174.990 0.012 0.000 1.294 322 C CA -0.527 58.498 59.018 0.011 0.000 2.127 322 C CB -0.013 27.732 27.740 0.010 0.000 2.691 322 C HN 0.757 nan 8.230 nan 0.000 0.615 323 C N 1.977 121.283 119.300 0.009 0.000 4.150 323 C HA 0.543 5.002 4.460 -0.001 0.000 0.330 323 C C 0.607 175.601 174.990 0.006 0.000 1.905 323 C CA 0.086 59.109 59.018 0.008 0.000 1.724 323 C CB -1.223 26.522 27.740 0.009 0.000 3.096 323 C HN 1.006 nan 8.230 nan 0.000 0.601 324 G N 0.000 108.803 108.800 0.005 0.000 5.446 324 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 324 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 324 G CA 0.000 45.102 45.100 0.004 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925