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 1hzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAXXXXX ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPLGD XXXSTTVSKT 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 N N 0.350 119.038 118.700 -0.020 0.000 2.331 2 N HA 0.017 4.755 4.740 -0.003 0.000 0.180 2 N C 0.947 176.371 175.510 -0.144 0.000 1.019 2 N CA 1.229 54.230 53.050 -0.083 0.000 0.881 2 N CB 0.774 39.220 38.487 -0.067 0.000 0.972 2 N HN 0.825 nan 8.380 nan 0.000 0.435 3 G N -0.725 108.010 108.800 -0.108 0.000 2.828 3 G HA2 0.485 4.443 3.960 -0.003 0.000 0.244 3 G HA3 0.485 4.443 3.960 -0.003 0.000 0.244 3 G C -0.925 173.815 174.900 -0.267 0.000 1.365 3 G CA -0.142 44.735 45.100 -0.372 0.000 1.041 3 G HN 0.003 nan 8.290 nan 0.000 0.560 4 T N 0.503 114.805 114.554 -0.420 0.000 3.160 4 T HA 0.260 4.608 4.350 -0.003 0.000 0.344 4 T C -0.693 173.921 174.700 -0.144 0.000 0.981 4 T CA -0.427 61.593 62.100 -0.133 0.000 1.170 4 T CB 1.078 69.961 68.868 0.026 0.000 1.016 4 T HN 0.529 nan 8.240 nan 0.000 0.492 5 E N 2.158 122.337 120.200 -0.036 0.000 2.290 5 E HA 0.517 4.865 4.350 -0.003 0.000 0.277 5 E C 0.452 176.833 176.600 -0.366 0.000 1.035 5 E CA -0.331 56.056 56.400 -0.021 0.000 0.873 5 E CB 0.648 30.437 29.700 0.148 0.000 1.029 5 E HN 0.688 nan 8.360 nan 0.000 0.419 6 G N 3.358 111.611 108.800 -0.913 0.000 2.601 6 G HA2 0.328 4.286 3.960 -0.003 0.000 0.317 6 G HA3 0.328 4.286 3.960 -0.003 0.000 0.317 6 G C -2.014 172.536 174.900 -0.583 0.000 1.246 6 G CA -1.079 43.275 45.100 -1.244 0.000 1.012 6 G HN 0.545 nan 8.290 nan 0.000 0.494 7 P HA 0.070 nan 4.420 nan 0.000 0.257 7 P C 0.181 177.403 177.300 -0.130 0.000 1.325 7 P CA 0.496 63.493 63.100 -0.171 0.000 0.850 7 P CB 0.436 32.104 31.700 -0.052 0.000 1.324 8 N N -1.259 117.389 118.700 -0.087 0.000 2.028 8 N HA 0.083 4.820 4.740 -0.003 0.000 0.230 8 N C -0.131 175.605 175.510 0.377 0.000 1.354 8 N CA -0.140 53.007 53.050 0.162 0.000 0.855 8 N CB 0.873 39.554 38.487 0.324 0.000 1.111 8 N HN -0.028 nan 8.380 nan 0.000 0.480 9 F N -1.438 118.606 119.950 0.158 0.000 3.168 9 F HA 0.559 5.084 4.527 -0.003 0.000 0.330 9 F C -1.730 174.184 175.800 0.189 0.000 1.220 9 F CA -1.020 57.079 58.000 0.164 0.000 0.960 9 F CB 0.980 40.084 39.000 0.173 0.000 1.501 9 F HN -0.174 nan 8.300 nan 0.000 0.521 10 Y N 1.171 121.644 120.300 0.288 0.000 2.299 10 Y HA 0.522 5.070 4.550 -0.003 0.000 0.327 10 Y C -1.983 174.042 175.900 0.207 0.000 1.187 10 Y CA -1.041 57.148 58.100 0.148 0.000 1.378 10 Y CB 0.703 39.204 38.460 0.068 0.000 1.205 10 Y HN 0.610 nan 8.280 nan 0.000 0.441 11 V N 7.970 127.919 119.914 0.059 0.000 2.470 11 V HA 0.215 4.333 4.120 -0.003 0.000 0.276 11 V C -1.602 174.364 176.094 -0.212 0.000 1.040 11 V CA -1.206 61.108 62.300 0.023 0.000 1.008 11 V CB 1.054 32.978 31.823 0.168 0.000 0.990 11 V HN 0.613 nan 8.190 nan 0.000 0.477 12 P HA 0.054 nan 4.420 nan 0.000 0.261 12 P C -0.544 176.757 177.300 0.002 0.000 1.650 12 P CA 0.411 63.439 63.100 -0.121 0.000 0.846 12 P CB -0.209 31.582 31.700 0.151 0.000 1.758 13 F N -0.162 119.710 119.950 -0.130 0.000 2.631 13 F HA 0.574 5.099 4.527 -0.004 0.000 0.328 13 F C -0.229 175.533 175.800 -0.064 0.000 1.067 13 F CA -1.065 56.919 58.000 -0.026 0.000 0.969 13 F CB 2.198 41.278 39.000 0.134 0.000 1.332 13 F HN -0.338 nan 8.300 nan 0.000 0.490 14 S N 1.936 117.397 115.700 -0.398 0.000 2.451 14 S HA 0.280 4.748 4.470 -0.003 0.000 0.301 14 S C -0.461 174.132 174.600 -0.013 0.000 1.116 14 S CA -0.535 57.548 58.200 -0.195 0.000 1.093 14 S CB 0.603 63.641 63.200 -0.271 0.000 1.017 14 S HN 0.631 nan 8.310 nan 0.000 0.482 15 N N 3.142 121.857 118.700 0.026 0.000 2.575 15 N HA 0.182 4.920 4.740 -0.003 0.000 0.275 15 N C 0.748 176.258 175.510 0.001 0.000 1.202 15 N CA -0.043 53.030 53.050 0.037 0.000 0.945 15 N CB 0.050 38.557 38.487 0.033 0.000 1.247 15 N HN 0.627 nan 8.380 nan 0.000 0.510 16 K N -0.756 119.634 120.400 -0.017 0.000 2.444 16 K HA 0.040 4.358 4.320 -0.003 0.000 0.193 16 K C 0.456 177.048 176.600 -0.012 0.000 1.024 16 K CA 0.918 57.193 56.287 -0.020 0.000 1.077 16 K CB 0.195 32.673 32.500 -0.035 0.000 0.833 16 K HN 0.298 nan 8.250 nan 0.000 0.517 17 T N -4.726 109.827 114.554 -0.002 0.000 3.091 17 T HA 0.228 4.576 4.350 -0.003 0.000 0.277 17 T C 1.218 175.903 174.700 -0.024 0.000 0.996 17 T CA 0.255 62.355 62.100 -0.000 0.000 0.897 17 T CB 0.738 69.624 68.868 0.031 0.000 1.109 17 T HN 0.207 nan 8.240 nan 0.000 0.534 18 G N 1.136 109.916 108.800 -0.034 0.000 2.270 18 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.268 18 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.268 18 G C 1.051 175.872 174.900 -0.131 0.000 0.982 18 G CA 0.657 45.721 45.100 -0.060 0.000 0.628 18 G HN 0.848 nan 8.290 nan 0.000 0.544 19 V N 0.650 120.454 119.914 -0.183 0.000 2.913 19 V HA 0.162 4.280 4.120 -0.003 0.000 0.260 19 V C 1.604 177.202 176.094 -0.828 0.000 1.098 19 V CA 1.393 63.451 62.300 -0.403 0.000 1.121 19 V CB -0.066 31.534 31.823 -0.372 0.000 0.714 19 V HN 0.365 nan 8.190 nan 0.000 0.487 20 V N 2.388 121.977 119.914 -0.543 0.000 2.572 20 V HA 0.345 4.463 4.120 -0.003 0.000 0.291 20 V C 0.360 176.330 176.094 -0.205 0.000 1.039 20 V CA 0.196 62.218 62.300 -0.463 0.000 1.055 20 V CB 0.675 32.495 31.823 -0.005 0.000 0.969 20 V HN 0.502 nan 8.190 nan 0.000 0.482 21 R N 2.474 122.925 120.500 -0.081 0.000 2.668 21 R HA 0.387 4.725 4.340 -0.003 0.000 0.272 21 R C -0.533 175.699 176.300 -0.113 0.000 1.019 21 R CA -0.726 55.344 56.100 -0.050 0.000 0.894 21 R CB 1.900 32.140 30.300 -0.101 0.000 1.228 21 R HN 0.652 nan 8.270 nan 0.000 0.460 22 S N 2.798 118.374 115.700 -0.207 0.000 2.702 22 S HA -0.010 4.458 4.470 -0.003 0.000 0.314 22 S C -1.279 173.064 174.600 -0.429 0.000 1.244 22 S CA -0.765 57.123 58.200 -0.519 0.000 1.058 22 S CB 0.457 63.532 63.200 -0.207 0.000 0.783 22 S HN 0.412 nan 8.310 nan 0.000 0.503 23 P HA 0.041 nan 4.420 nan 0.000 0.242 23 P C 0.330 177.522 177.300 -0.179 0.000 1.197 23 P CA 0.607 63.507 63.100 -0.334 0.000 0.765 23 P CB -0.049 31.421 31.700 -0.384 0.000 0.936 24 F N -0.195 119.773 119.950 0.029 0.000 2.704 24 F HA 0.266 4.791 4.527 -0.003 0.000 0.304 24 F C 1.977 177.867 175.800 0.150 0.000 1.094 24 F CA 0.365 58.494 58.000 0.214 0.000 1.275 24 F CB 0.294 39.359 39.000 0.109 0.000 1.073 24 F HN -0.104 nan 8.300 nan 0.000 0.586 25 E N -0.480 119.683 120.200 -0.062 0.000 2.508 25 E HA 0.525 4.873 4.350 -0.003 0.000 0.217 25 E C 0.075 176.172 176.600 -0.838 0.000 0.896 25 E CA 0.072 56.303 56.400 -0.281 0.000 1.118 25 E CB 1.062 30.688 29.700 -0.122 0.000 1.133 25 E HN 0.082 nan 8.360 nan 0.000 0.526 26 A N 1.318 123.429 122.820 -1.181 0.000 2.594 26 A HA 0.494 4.812 4.320 -0.003 0.000 0.296 26 A C -2.915 174.168 177.584 -0.834 0.000 1.061 26 A CA -1.415 49.970 52.037 -1.085 0.000 0.689 26 A CB 0.805 19.518 19.000 -0.478 0.000 1.280 26 A HN -0.213 nan 8.150 nan 0.000 0.406 27 P HA 0.008 nan 4.420 nan 0.000 0.263 27 P C -0.200 176.690 177.300 -0.684 0.000 1.168 27 P CA 0.610 63.280 63.100 -0.715 0.000 0.759 27 P CB 0.433 31.528 31.700 -1.009 0.000 0.782 28 Q N 2.115 121.435 119.800 -0.800 0.000 2.217 28 Q HA 0.066 4.404 4.340 -0.003 0.000 0.226 28 Q C 0.307 175.868 176.000 -0.733 0.000 0.875 28 Q CA 0.029 55.359 55.803 -0.788 0.000 0.974 28 Q CB -0.106 28.379 28.738 -0.423 0.000 1.079 28 Q HN 0.548 nan 8.270 nan 0.000 0.463 29 Y N -0.267 119.679 120.300 -0.589 0.000 2.751 29 Y HA -0.177 4.372 4.550 -0.003 0.000 0.310 29 Y C 1.500 177.264 175.900 -0.227 0.000 1.176 29 Y CA 0.124 57.976 58.100 -0.414 0.000 1.360 29 Y CB -1.075 37.180 38.460 -0.341 0.000 0.999 29 Y HN 0.338 nan 8.280 nan 0.000 0.532 30 Y N -3.934 116.299 120.300 -0.112 0.000 2.478 30 Y HA 0.279 4.826 4.550 -0.004 0.000 0.261 30 Y C 1.458 177.127 175.900 -0.384 0.000 1.127 30 Y CA -0.201 57.762 58.100 -0.228 0.000 1.288 30 Y CB -0.871 37.392 38.460 -0.329 0.000 1.084 30 Y HN -0.013 nan 8.280 nan 0.000 0.530 31 L N 0.354 121.187 121.223 -0.650 0.000 2.162 31 L HA 0.327 4.665 4.340 -0.003 0.000 0.205 31 L C 1.243 178.077 176.870 -0.060 0.000 1.086 31 L CA 0.721 55.330 54.840 -0.385 0.000 0.778 31 L CB -0.265 41.595 42.059 -0.332 0.000 0.928 31 L HN 0.387 nan 8.230 nan 0.000 0.446 32 A N -1.229 121.593 122.820 0.003 0.000 2.593 32 A HA 0.583 4.901 4.320 -0.003 0.000 0.304 32 A C -1.199 176.413 177.584 0.047 0.000 1.233 32 A CA -0.671 51.369 52.037 0.005 0.000 0.661 32 A CB 0.866 19.787 19.000 -0.130 0.000 1.338 32 A HN -0.077 nan 8.150 nan 0.000 0.495 33 E N 0.093 120.231 120.200 -0.103 0.000 2.313 33 E HA 0.351 4.699 4.350 -0.003 0.000 0.272 33 E C -2.091 174.424 176.600 -0.142 0.000 1.038 33 E CA -2.108 54.216 56.400 -0.126 0.000 0.863 33 E CB 0.354 29.960 29.700 -0.158 0.000 1.060 33 E HN 0.199 nan 8.360 nan 0.000 0.402 34 P HA -0.132 nan 4.420 nan 0.000 0.226 34 P C 1.071 178.296 177.300 -0.125 0.000 1.146 34 P CA 1.130 63.944 63.100 -0.477 0.000 0.773 34 P CB 0.019 31.335 31.700 -0.639 0.000 0.772 35 W N -0.622 120.633 121.300 -0.076 0.000 2.576 35 W HA 0.055 4.713 4.660 -0.002 0.000 0.275 35 W C 1.251 177.755 176.519 -0.025 0.000 1.241 35 W CA 0.315 57.627 57.345 -0.055 0.000 1.328 35 W CB -1.204 28.218 29.460 -0.062 0.000 1.092 35 W HN -0.001 nan 8.180 nan 0.000 0.586 36 Q N 0.412 119.690 119.800 -0.870 0.000 2.170 36 Q HA -0.159 4.179 4.340 -0.003 0.000 0.203 36 Q C 2.060 177.790 176.000 -0.450 0.000 0.976 36 Q CA 1.934 57.181 55.803 -0.926 0.000 0.858 36 Q CB -0.604 27.457 28.738 -1.128 0.000 0.907 36 Q HN 0.229 nan 8.270 nan 0.000 0.433 37 F N 0.361 120.120 119.950 -0.319 0.000 2.186 37 F HA -0.148 4.377 4.527 -0.004 0.000 0.299 37 F C 2.530 178.248 175.800 -0.137 0.000 1.090 37 F CA 1.033 58.920 58.000 -0.188 0.000 1.307 37 F CB -0.186 38.794 39.000 -0.033 0.000 1.019 37 F HN -0.074 nan 8.300 nan 0.000 0.489 38 S N -0.357 115.399 115.700 0.093 0.000 2.383 38 S HA -0.172 4.296 4.470 -0.003 0.000 0.227 38 S C 2.155 176.788 174.600 0.055 0.000 1.026 38 S CA 0.931 59.168 58.200 0.062 0.000 0.981 38 S CB -0.221 63.027 63.200 0.080 0.000 0.818 38 S HN 0.186 nan 8.310 nan 0.000 0.472 39 M N 1.091 120.726 119.600 0.059 0.000 2.080 39 M HA -0.042 4.436 4.480 -0.003 0.000 0.260 39 M C 2.074 178.372 176.300 -0.003 0.000 1.068 39 M CA 1.407 56.741 55.300 0.057 0.000 1.109 39 M CB -1.467 31.165 32.600 0.052 0.000 1.342 39 M HN 0.306 nan 8.290 nan 0.000 0.405 40 L N -0.346 120.789 121.223 -0.147 0.000 1.990 40 L HA -0.246 4.092 4.340 -0.003 0.000 0.213 40 L C 2.669 179.573 176.870 0.058 0.000 1.072 40 L CA 1.594 56.305 54.840 -0.215 0.000 0.755 40 L CB -0.926 40.833 42.059 -0.499 0.000 0.889 40 L HN 0.303 nan 8.230 nan 0.000 0.432 41 A N -0.277 122.566 122.820 0.038 0.000 1.917 41 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 41 A C 2.486 180.151 177.584 0.136 0.000 1.182 41 A CA 2.076 54.159 52.037 0.077 0.000 0.633 41 A CB -0.864 18.144 19.000 0.013 0.000 0.819 41 A HN 0.466 nan 8.150 nan 0.000 0.448 42 A N -1.071 121.825 122.820 0.126 0.000 1.841 42 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 42 A C 2.127 179.872 177.584 0.269 0.000 1.199 42 A CA 1.850 53.992 52.037 0.174 0.000 0.621 42 A CB -1.229 17.851 19.000 0.133 0.000 0.835 42 A HN 0.882 nan 8.150 nan 0.000 0.445 43 Y N 0.102 120.459 120.300 0.095 0.000 2.030 43 Y HA -0.349 4.199 4.550 -0.003 0.000 0.272 43 Y C 2.336 178.289 175.900 0.088 0.000 1.185 43 Y CA 2.649 60.800 58.100 0.085 0.000 1.120 43 Y CB -0.436 38.054 38.460 0.050 0.000 0.955 43 Y HN 0.258 nan 8.280 nan 0.000 0.495 44 M N -0.589 119.018 119.600 0.012 0.000 2.106 44 M HA -0.222 4.256 4.480 -0.003 0.000 0.259 44 M C 2.242 178.492 176.300 -0.082 0.000 1.068 44 M CA 1.690 56.886 55.300 -0.173 0.000 1.100 44 M CB -1.880 30.741 32.600 0.034 0.000 1.351 44 M HN 0.532 nan 8.290 nan 0.000 0.404 45 F N 1.139 121.055 119.950 -0.056 0.000 2.065 45 F HA -0.234 4.291 4.527 -0.003 0.000 0.298 45 F C 2.089 177.866 175.800 -0.038 0.000 1.112 45 F CA 1.669 59.654 58.000 -0.023 0.000 1.212 45 F CB -0.574 38.430 39.000 0.007 0.000 0.975 45 F HN 0.041 nan 8.300 nan 0.000 0.476 46 L N -0.240 120.931 121.223 -0.088 0.000 2.042 46 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 46 L C 2.630 179.361 176.870 -0.231 0.000 1.076 46 L CA 1.271 56.007 54.840 -0.173 0.000 0.749 46 L CB -0.835 41.229 42.059 0.008 0.000 0.893 46 L HN 0.270 nan 8.230 nan 0.000 0.432 47 L N -0.398 120.660 121.223 -0.274 0.000 2.012 47 L HA -0.273 4.065 4.340 -0.003 0.000 0.210 47 L C 2.518 179.335 176.870 -0.089 0.000 1.073 47 L CA 1.584 56.294 54.840 -0.217 0.000 0.748 47 L CB -0.374 41.455 42.059 -0.384 0.000 0.891 47 L HN 0.246 nan 8.230 nan 0.000 0.431 48 I N -1.172 119.329 120.570 -0.115 0.000 2.179 48 I HA -0.343 3.825 4.170 -0.003 0.000 0.242 48 I C 2.532 178.544 176.117 -0.175 0.000 1.088 48 I CA 1.068 62.300 61.300 -0.113 0.000 1.357 48 I CB -0.233 37.683 38.000 -0.140 0.000 1.051 48 I HN 0.302 nan 8.210 nan 0.000 0.409 49 M N 0.093 119.493 119.600 -0.333 0.000 2.337 49 M HA -0.188 4.290 4.480 -0.003 0.000 0.261 49 M C 1.818 178.037 176.300 -0.135 0.000 1.067 49 M CA 1.832 56.937 55.300 -0.326 0.000 1.074 49 M CB -0.364 31.884 32.600 -0.586 0.000 1.395 49 M HN 0.222 nan 8.290 nan 0.000 0.431 50 L N -2.708 118.450 121.223 -0.108 0.000 2.526 50 L HA 0.286 4.624 4.340 -0.003 0.000 0.210 50 L C 2.045 178.891 176.870 -0.039 0.000 1.048 50 L CA 0.598 55.401 54.840 -0.061 0.000 0.852 50 L CB -0.624 41.403 42.059 -0.053 0.000 1.128 50 L HN 0.280 nan 8.230 nan 0.000 0.482 51 G N -0.115 108.664 108.800 -0.035 0.000 2.462 51 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.220 51 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.220 51 G C 1.313 176.205 174.900 -0.013 0.000 1.121 51 G CA 0.838 45.912 45.100 -0.044 0.000 0.758 51 G HN 0.336 nan 8.290 nan 0.000 0.559 52 F N 3.100 122.951 119.950 -0.165 0.000 2.037 52 F HA 0.061 4.586 4.527 -0.004 0.000 0.291 52 F C 0.177 175.981 175.800 0.005 0.000 1.137 52 F CA 0.759 58.677 58.000 -0.136 0.000 1.178 52 F CB -1.199 37.684 39.000 -0.195 0.000 0.995 52 F HN 0.061 nan 8.300 nan 0.000 0.472 53 P HA -0.241 nan 4.420 nan 0.000 0.215 53 P C 2.283 179.457 177.300 -0.209 0.000 1.163 53 P CA 2.459 65.244 63.100 -0.526 0.000 0.894 53 P CB -0.301 31.228 31.700 -0.286 0.000 0.791 54 I N -0.155 120.352 120.570 -0.106 0.000 2.163 54 I HA -0.246 3.922 4.170 -0.003 0.000 0.243 54 I C 2.438 178.557 176.117 0.005 0.000 1.085 54 I CA 1.595 62.878 61.300 -0.029 0.000 1.347 54 I CB -0.875 37.118 38.000 -0.011 0.000 1.044 54 I HN -0.013 nan 8.210 nan 0.000 0.408 55 N N 0.404 119.105 118.700 0.001 0.000 2.270 55 N HA -0.161 4.577 4.740 -0.003 0.000 0.181 55 N C 1.819 177.369 175.510 0.068 0.000 1.016 55 N CA 1.236 54.305 53.050 0.032 0.000 0.870 55 N CB -0.210 38.292 38.487 0.026 0.000 0.979 55 N HN 0.266 nan 8.380 nan 0.000 0.431 56 F N 1.951 121.845 119.950 -0.094 0.000 2.163 56 F HA 0.027 4.552 4.527 -0.003 0.000 0.297 56 F C 2.292 178.086 175.800 -0.010 0.000 1.094 56 F CA 0.570 58.530 58.000 -0.067 0.000 1.290 56 F CB -0.423 38.414 39.000 -0.272 0.000 1.017 56 F HN -0.091 nan 8.300 nan 0.000 0.483 57 L N -0.319 120.914 121.223 0.017 0.000 2.012 57 L HA -0.274 4.064 4.340 -0.003 0.000 0.210 57 L C 2.226 179.120 176.870 0.041 0.000 1.073 57 L CA 2.232 57.069 54.840 -0.006 0.000 0.748 57 L CB -0.862 41.199 42.059 0.003 0.000 0.891 57 L HN 0.194 nan 8.230 nan 0.000 0.431 58 T N 0.502 115.127 114.554 0.118 0.000 2.665 58 T HA -0.296 4.052 4.350 -0.003 0.000 0.268 58 T C 1.730 176.557 174.700 0.211 0.000 1.035 58 T CA 1.939 64.219 62.100 0.299 0.000 1.151 58 T CB -0.471 68.515 68.868 0.197 0.000 0.862 58 T HN 0.354 nan 8.240 nan 0.000 0.438 59 L N -0.239 120.981 121.223 -0.005 0.000 1.970 59 L HA -0.140 4.198 4.340 -0.003 0.000 0.212 59 L C 2.316 179.117 176.870 -0.115 0.000 1.071 59 L CA 1.757 56.537 54.840 -0.100 0.000 0.751 59 L CB -0.591 41.320 42.059 -0.247 0.000 0.889 59 L HN 0.234 nan 8.230 nan 0.000 0.432 60 Y N -0.686 119.373 120.300 -0.402 0.000 2.165 60 Y HA -0.270 4.278 4.550 -0.003 0.000 0.286 60 Y C 2.209 178.048 175.900 -0.102 0.000 1.155 60 Y CA 2.017 59.936 58.100 -0.301 0.000 1.164 60 Y CB -0.428 37.811 38.460 -0.367 0.000 0.978 60 Y HN 0.077 nan 8.280 nan 0.000 0.513 61 V N -0.653 119.376 119.914 0.191 0.000 2.216 61 V HA -0.357 3.761 4.120 -0.003 0.000 0.243 61 V C 2.280 178.476 176.094 0.170 0.000 1.044 61 V CA 2.547 64.936 62.300 0.147 0.000 0.995 61 V CB -1.240 30.491 31.823 -0.154 0.000 0.633 61 V HN 0.444 nan 8.190 nan 0.000 0.446 62 T N -0.166 114.572 114.554 0.307 0.000 2.653 62 T HA -0.292 4.056 4.350 -0.003 0.000 0.267 62 T C 1.812 176.551 174.700 0.065 0.000 1.037 62 T CA 2.191 64.450 62.100 0.265 0.000 1.159 62 T CB -0.523 68.454 68.868 0.182 0.000 0.859 62 T HN 0.316 nan 8.240 nan 0.000 0.449 63 V N 0.606 120.499 119.914 -0.035 0.000 2.488 63 V HA -0.067 4.051 4.120 -0.003 0.000 0.246 63 V C 2.437 178.445 176.094 -0.143 0.000 1.046 63 V CA 2.010 64.244 62.300 -0.110 0.000 1.053 63 V CB -0.470 31.256 31.823 -0.161 0.000 0.679 63 V HN 0.501 nan 8.190 nan 0.000 0.458 64 Q N -0.777 118.897 119.800 -0.210 0.000 2.291 64 Q HA -0.158 4.180 4.340 -0.003 0.000 0.206 64 Q C 0.292 176.136 176.000 -0.259 0.000 0.976 64 Q CA 0.973 56.605 55.803 -0.284 0.000 0.875 64 Q CB -0.080 28.439 28.738 -0.364 0.000 0.927 64 Q HN 0.733 nan 8.270 nan 0.000 0.450 65 H N 0.669 119.685 119.070 -0.090 0.000 2.746 65 H HA 0.092 4.646 4.556 -0.003 0.000 0.269 65 H C 0.377 175.679 175.328 -0.043 0.000 1.248 65 H CA -0.280 55.733 56.048 -0.058 0.000 1.258 65 H CB 1.311 31.040 29.762 -0.054 0.000 1.441 65 H HN 0.019 nan 8.280 nan 0.000 0.508 66 K N 1.361 121.768 120.400 0.012 0.000 2.293 66 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 66 K C 1.592 178.210 176.600 0.030 0.000 1.045 66 K CA 1.116 57.406 56.287 0.005 0.000 0.933 66 K CB 0.261 32.752 32.500 -0.016 0.000 0.736 66 K HN 0.353 nan 8.250 nan 0.000 0.463 67 K N -0.180 120.254 120.400 0.056 0.000 2.356 67 K HA 0.107 4.425 4.320 -0.003 0.000 0.195 67 K C 0.457 177.093 176.600 0.059 0.000 1.037 67 K CA 0.171 56.489 56.287 0.052 0.000 1.014 67 K CB 0.213 32.743 32.500 0.050 0.000 0.815 67 K HN 0.157 nan 8.250 nan 0.000 0.507 68 L N 2.628 123.895 121.223 0.074 0.000 2.450 68 L HA 0.016 4.354 4.340 -0.003 0.000 0.256 68 L C 0.570 177.450 176.870 0.017 0.000 1.374 68 L CA 0.130 55.020 54.840 0.083 0.000 1.210 68 L CB -0.305 41.842 42.059 0.147 0.000 1.394 68 L HN -0.124 nan 8.230 nan 0.000 0.438 69 R N -0.736 119.788 120.500 0.040 0.000 2.566 69 R HA 0.083 4.421 4.340 -0.003 0.000 0.388 69 R C 0.624 177.052 176.300 0.214 0.000 0.989 69 R CA -0.134 56.004 56.100 0.063 0.000 1.164 69 R CB 0.327 30.704 30.300 0.130 0.000 1.459 69 R HN 0.445 nan 8.270 nan 0.000 0.553 70 T N -2.051 112.589 114.554 0.144 0.000 2.856 70 T HA 0.136 4.484 4.350 -0.003 0.000 0.306 70 T C -1.524 173.296 174.700 0.199 0.000 1.062 70 T CA -1.284 60.901 62.100 0.142 0.000 1.083 70 T CB 1.213 70.139 68.868 0.097 0.000 0.984 70 T HN -0.153 nan 8.240 nan 0.000 0.542 71 P HA -0.140 nan 4.420 nan 0.000 0.214 71 P C 1.830 179.184 177.300 0.090 0.000 1.169 71 P CA 0.709 63.861 63.100 0.086 0.000 0.908 71 P CB -0.155 31.512 31.700 -0.054 0.000 0.791 72 L N -0.219 121.023 121.223 0.032 0.000 2.034 72 L HA -0.285 4.053 4.340 -0.003 0.000 0.217 72 L C 1.652 178.465 176.870 -0.095 0.000 1.077 72 L CA 2.167 56.986 54.840 -0.036 0.000 0.769 72 L CB -1.651 40.406 42.059 -0.003 0.000 0.890 72 L HN -0.071 nan 8.230 nan 0.000 0.435 73 N N -1.800 116.900 118.700 -0.001 0.000 2.120 73 N HA -0.212 4.526 4.740 -0.003 0.000 0.188 73 N C 1.713 177.161 175.510 -0.102 0.000 1.024 73 N CA 1.795 54.826 53.050 -0.031 0.000 0.852 73 N CB -0.633 37.872 38.487 0.031 0.000 1.003 73 N HN 0.452 nan 8.380 nan 0.000 0.424 74 Y N 1.247 121.524 120.300 -0.038 0.000 2.070 74 Y HA -0.147 4.401 4.550 -0.003 0.000 0.280 74 Y C 2.181 178.055 175.900 -0.044 0.000 1.148 74 Y CA 1.076 59.163 58.100 -0.022 0.000 1.125 74 Y CB -0.348 38.107 38.460 -0.009 0.000 0.975 74 Y HN -0.009 nan 8.280 nan 0.000 0.492 75 I N -0.240 120.390 120.570 0.100 0.000 2.113 75 I HA -0.349 3.819 4.170 -0.003 0.000 0.242 75 I C 2.355 178.414 176.117 -0.097 0.000 1.064 75 I CA 1.762 63.063 61.300 0.002 0.000 1.320 75 I CB -1.592 36.370 38.000 -0.063 0.000 1.028 75 I HN 0.273 nan 8.210 nan 0.000 0.406 76 L N -0.177 120.890 121.223 -0.261 0.000 2.131 76 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 76 L C 2.513 179.256 176.870 -0.212 0.000 1.092 76 L CA 0.832 55.432 54.840 -0.400 0.000 0.759 76 L CB -0.569 40.888 42.059 -1.002 0.000 0.903 76 L HN 0.243 nan 8.230 nan 0.000 0.435 77 L N -0.093 121.052 121.223 -0.131 0.000 2.046 77 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 77 L C 2.200 179.086 176.870 0.027 0.000 1.077 77 L CA 1.783 56.593 54.840 -0.050 0.000 0.747 77 L CB -0.930 41.087 42.059 -0.070 0.000 0.896 77 L HN 0.274 nan 8.230 nan 0.000 0.432 78 N N -0.221 118.522 118.700 0.071 0.000 2.007 78 N HA -0.217 4.521 4.740 -0.003 0.000 0.197 78 N C 1.759 177.339 175.510 0.116 0.000 1.050 78 N CA 2.153 55.310 53.050 0.178 0.000 0.856 78 N CB -0.439 38.166 38.487 0.197 0.000 1.050 78 N HN 0.278 nan 8.380 nan 0.000 0.423 79 L N 0.853 122.077 121.223 0.001 0.000 2.043 79 L HA -0.127 4.211 4.340 -0.003 0.000 0.212 79 L C 2.440 179.296 176.870 -0.023 0.000 1.075 79 L CA 1.902 56.712 54.840 -0.049 0.000 0.752 79 L CB -2.048 39.934 42.059 -0.129 0.000 0.891 79 L HN 0.282 nan 8.230 nan 0.000 0.432 80 A N -0.646 122.163 122.820 -0.018 0.000 1.908 80 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 80 A C 2.472 180.092 177.584 0.059 0.000 1.181 80 A CA 2.043 54.084 52.037 0.006 0.000 0.627 80 A CB -0.771 18.233 19.000 0.007 0.000 0.818 80 A HN 0.241 nan 8.150 nan 0.000 0.445 81 V N -0.232 119.754 119.914 0.121 0.000 2.229 81 V HA -0.219 3.899 4.120 -0.003 0.000 0.243 81 V C 3.069 179.347 176.094 0.306 0.000 1.042 81 V CA 1.941 64.359 62.300 0.197 0.000 1.000 81 V CB -1.471 30.552 31.823 0.333 0.000 0.637 81 V HN 0.614 nan 8.190 nan 0.000 0.446 82 A N -0.023 123.013 122.820 0.359 0.000 1.997 82 A HA -0.328 3.990 4.320 -0.003 0.000 0.221 82 A C 1.916 179.578 177.584 0.131 0.000 1.172 82 A CA 2.442 54.638 52.037 0.265 0.000 0.645 82 A CB -0.753 18.210 19.000 -0.061 0.000 0.813 82 A HN 0.589 nan 8.150 nan 0.000 0.454 83 D N -0.230 120.186 120.400 0.027 0.000 2.097 83 D HA -0.074 4.564 4.640 -0.003 0.000 0.197 83 D C 1.916 178.149 176.300 -0.112 0.000 0.984 83 D CA 0.996 54.943 54.000 -0.088 0.000 0.826 83 D CB -0.344 40.397 40.800 -0.098 0.000 0.973 83 D HN 0.455 nan 8.370 nan 0.000 0.460 84 L N -0.359 120.851 121.223 -0.021 0.000 2.079 84 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 84 L C 2.250 179.092 176.870 -0.046 0.000 1.081 84 L CA 0.730 55.563 54.840 -0.012 0.000 0.752 84 L CB -0.361 41.754 42.059 0.093 0.000 0.896 84 L HN -0.015 nan 8.230 nan 0.000 0.433 85 F N -0.216 119.749 119.950 0.024 0.000 2.102 85 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 85 F C 2.553 178.173 175.800 -0.300 0.000 1.105 85 F CA 1.540 59.495 58.000 -0.076 0.000 1.239 85 F CB -0.541 38.522 39.000 0.105 0.000 0.991 85 F HN -0.038 nan 8.300 nan 0.000 0.474 86 M N -0.602 118.955 119.600 -0.071 0.000 2.082 86 M HA -0.270 4.208 4.480 -0.003 0.000 0.258 86 M C 2.200 178.153 176.300 -0.577 0.000 1.071 86 M CA 1.761 56.863 55.300 -0.331 0.000 1.103 86 M CB -0.948 31.312 32.600 -0.566 0.000 1.307 86 M HN -0.034 nan 8.290 nan 0.000 0.409 87 V N 0.097 119.592 119.914 -0.698 0.000 2.250 87 V HA -0.304 3.814 4.120 -0.003 0.000 0.250 87 V C 2.085 177.897 176.094 -0.469 0.000 1.060 87 V CA 2.266 64.172 62.300 -0.656 0.000 1.030 87 V CB -0.786 30.613 31.823 -0.707 0.000 0.643 87 V HN 0.289 nan 8.190 nan 0.000 0.445 88 F N 0.533 120.359 119.950 -0.208 0.000 2.147 88 F HA 0.203 4.728 4.527 -0.003 0.000 0.291 88 F C 2.418 178.096 175.800 -0.205 0.000 1.093 88 F CA 1.054 58.941 58.000 -0.187 0.000 1.263 88 F CB -1.515 37.348 39.000 -0.227 0.000 1.036 88 F HN 0.153 nan 8.300 nan 0.000 0.481 89 G N -0.009 108.640 108.800 -0.251 0.000 2.587 89 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.217 89 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.217 89 G C 1.940 176.827 174.900 -0.022 0.000 1.240 89 G CA 1.214 45.922 45.100 -0.653 0.000 0.794 89 G HN 0.517 nan 8.290 nan 0.000 0.580 90 G N -0.889 107.988 108.800 0.128 0.000 2.559 90 G HA2 0.154 4.112 3.960 -0.003 0.000 0.209 90 G HA3 0.154 4.112 3.960 -0.003 0.000 0.209 90 G C 1.553 176.675 174.900 0.369 0.000 1.151 90 G CA 0.292 45.599 45.100 0.346 0.000 0.824 90 G HN 0.221 nan 8.290 nan 0.000 0.543 91 F N 2.440 122.393 119.950 0.006 0.000 2.236 91 F HA -0.064 4.461 4.527 -0.003 0.000 0.302 91 F C 2.909 178.718 175.800 0.015 0.000 1.073 91 F CA 1.334 59.313 58.000 -0.034 0.000 1.336 91 F CB -0.917 38.009 39.000 -0.123 0.000 1.040 91 F HN 0.060 nan 8.300 nan 0.000 0.507 92 T N -1.321 113.366 114.554 0.221 0.000 2.812 92 T HA -0.131 4.217 4.350 -0.003 0.000 0.264 92 T C 2.007 176.848 174.700 0.235 0.000 1.042 92 T CA 1.918 64.122 62.100 0.174 0.000 1.140 92 T CB -0.467 68.478 68.868 0.128 0.000 0.870 92 T HN 0.214 nan 8.240 nan 0.000 0.445 93 T N 1.314 116.037 114.554 0.280 0.000 2.821 93 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 93 T C 2.305 177.156 174.700 0.252 0.000 1.046 93 T CA 1.646 63.970 62.100 0.374 0.000 1.139 93 T CB -0.543 68.599 68.868 0.457 0.000 0.871 93 T HN 0.505 nan 8.240 nan 0.000 0.454 94 T N 1.653 116.321 114.554 0.190 0.000 2.904 94 T HA -0.028 4.320 4.350 -0.003 0.000 0.267 94 T C 1.975 176.727 174.700 0.086 0.000 1.059 94 T CA 0.837 62.985 62.100 0.080 0.000 1.137 94 T CB -0.389 68.463 68.868 -0.027 0.000 0.879 94 T HN 0.202 nan 8.240 nan 0.000 0.467 95 L N -0.097 121.198 121.223 0.120 0.000 2.056 95 L HA 0.096 4.434 4.340 -0.003 0.000 0.207 95 L C 2.117 179.056 176.870 0.114 0.000 1.078 95 L CA 1.860 56.781 54.840 0.136 0.000 0.749 95 L CB -1.308 40.858 42.059 0.177 0.000 0.901 95 L HN 0.292 nan 8.230 nan 0.000 0.433 96 Y N 0.568 120.857 120.300 -0.018 0.000 2.145 96 Y HA -0.210 4.339 4.550 -0.003 0.000 0.286 96 Y C 2.617 178.378 175.900 -0.231 0.000 1.145 96 Y CA 2.143 60.184 58.100 -0.099 0.000 1.148 96 Y CB -0.826 37.640 38.460 0.009 0.000 0.981 96 Y HN 0.240 nan 8.280 nan 0.000 0.507 97 T N -0.857 113.593 114.554 -0.173 0.000 2.665 97 T HA -0.222 4.126 4.350 -0.003 0.000 0.268 97 T C 2.189 176.703 174.700 -0.310 0.000 1.035 97 T CA 1.838 63.660 62.100 -0.463 0.000 1.151 97 T CB -0.505 67.861 68.868 -0.837 0.000 0.862 97 T HN 0.284 nan 8.240 nan 0.000 0.438 98 S N 1.240 116.857 115.700 -0.139 0.000 2.359 98 S HA -0.004 4.464 4.470 -0.003 0.000 0.224 98 S C 2.058 176.623 174.600 -0.058 0.000 1.035 98 S CA 0.941 59.142 58.200 0.002 0.000 1.018 98 S CB -0.559 62.664 63.200 0.039 0.000 0.876 98 S HN 0.348 nan 8.310 nan 0.000 0.448 99 L N 0.647 121.718 121.223 -0.252 0.000 2.081 99 L HA -0.185 4.153 4.340 -0.003 0.000 0.212 99 L C 2.328 178.891 176.870 -0.513 0.000 1.080 99 L CA 1.278 55.862 54.840 -0.425 0.000 0.754 99 L CB -0.548 41.089 42.059 -0.703 0.000 0.893 99 L HN 0.426 nan 8.230 nan 0.000 0.433 100 H N -1.045 117.807 119.070 -0.364 0.000 2.562 100 H HA 0.145 4.699 4.556 -0.003 0.000 0.267 100 H C 1.745 176.885 175.328 -0.314 0.000 0.959 100 H CA 0.915 56.749 56.048 -0.356 0.000 1.204 100 H CB 0.611 30.018 29.762 -0.591 0.000 1.430 100 H HN 0.415 nan 8.280 nan 0.000 0.545 101 G N 0.415 109.071 108.800 -0.240 0.000 2.141 101 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.231 101 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.231 101 G C -0.196 174.560 174.900 -0.240 0.000 0.984 101 G CA 0.460 45.248 45.100 -0.521 0.000 0.660 101 G HN 0.604 nan 8.290 nan 0.000 0.525 102 Y N -3.946 116.170 120.300 -0.307 0.000 2.810 102 Y HA 0.594 5.142 4.550 -0.004 0.000 0.355 102 Y C -0.862 174.857 175.900 -0.301 0.000 1.211 102 Y CA -2.910 55.026 58.100 -0.273 0.000 1.112 102 Y CB 0.074 38.375 38.460 -0.265 0.000 1.383 102 Y HN 0.104 nan 8.280 nan 0.000 0.458 103 F N 2.653 122.477 119.950 -0.210 0.000 2.685 103 F HA 0.209 4.734 4.527 -0.003 0.000 0.349 103 F C 1.592 177.284 175.800 -0.181 0.000 1.294 103 F CA 0.439 58.336 58.000 -0.172 0.000 1.201 103 F CB 0.609 39.567 39.000 -0.071 0.000 1.615 103 F HN 0.609 nan 8.300 nan 0.000 0.674 104 V N 3.270 122.739 119.914 -0.742 0.000 2.469 104 V HA -0.290 3.828 4.120 -0.003 0.000 0.251 104 V C 1.748 177.837 176.094 -0.009 0.000 1.064 104 V CA 2.015 63.963 62.300 -0.587 0.000 1.066 104 V CB -0.478 30.792 31.823 -0.922 0.000 0.667 104 V HN 0.464 nan 8.190 nan 0.000 0.461 105 F N 1.597 121.663 119.950 0.194 0.000 2.725 105 F HA 0.539 5.064 4.527 -0.003 0.000 0.303 105 F C 1.538 177.519 175.800 0.301 0.000 1.167 105 F CA 0.015 58.158 58.000 0.238 0.000 1.403 105 F CB -1.097 38.045 39.000 0.237 0.000 1.077 105 F HN 0.373 nan 8.300 nan 0.000 0.537 106 G N 1.734 110.875 108.800 0.568 0.000 2.645 106 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.246 106 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.246 106 G C -1.401 173.784 174.900 0.476 0.000 1.322 106 G CA -0.192 45.209 45.100 0.502 0.000 0.898 106 G HN 0.150 nan 8.290 nan 0.000 0.573 107 P HA -0.066 nan 4.420 nan 0.000 0.222 107 P C 1.614 178.977 177.300 0.104 0.000 1.147 107 P CA 2.297 65.330 63.100 -0.112 0.000 0.790 107 P CB -0.206 31.268 31.700 -0.376 0.000 0.780 108 T N -0.345 114.293 114.554 0.140 0.000 2.812 108 T HA -0.026 4.322 4.350 -0.003 0.000 0.264 108 T C 2.196 177.037 174.700 0.234 0.000 1.042 108 T CA 1.654 63.841 62.100 0.145 0.000 1.140 108 T CB -1.086 67.854 68.868 0.120 0.000 0.870 108 T HN 0.173 nan 8.240 nan 0.000 0.445 109 G N 0.276 109.310 108.800 0.390 0.000 2.440 109 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 109 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 109 G C 1.979 177.158 174.900 0.466 0.000 1.154 109 G CA 1.014 46.459 45.100 0.576 0.000 0.767 109 G HN 0.571 nan 8.290 nan 0.000 0.552 110 c N 0.591 119.249 118.600 0.096 0.000 2.413 110 c HA -0.037 4.531 4.570 -0.003 0.000 0.277 110 c C 2.719 176.786 174.090 -0.038 0.000 1.265 110 c CA 1.250 57.321 56.329 -0.430 0.000 1.752 110 c CB -1.167 41.172 42.510 -0.285 0.000 1.998 110 c HN 0.424 nan 8.230 nan 0.000 0.489 111 N N 0.399 119.141 118.700 0.071 0.000 2.207 111 N HA 0.005 4.743 4.740 -0.003 0.000 0.182 111 N C 1.763 177.274 175.510 0.002 0.000 1.020 111 N CA 1.216 54.283 53.050 0.028 0.000 0.858 111 N CB -0.398 38.128 38.487 0.064 0.000 0.991 111 N HN 0.524 nan 8.380 nan 0.000 0.427 112 L N 1.242 122.569 121.223 0.174 0.000 2.017 112 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 112 L C 2.536 179.627 176.870 0.369 0.000 1.073 112 L CA 1.085 56.137 54.840 0.353 0.000 0.745 112 L CB -0.363 41.938 42.059 0.403 0.000 0.894 112 L HN 0.105 nan 8.230 nan 0.000 0.432 113 E N 0.532 120.915 120.200 0.305 0.000 2.031 113 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 113 E C 2.068 178.740 176.600 0.120 0.000 0.994 113 E CA 1.648 58.226 56.400 0.297 0.000 0.800 113 E CB -0.261 29.721 29.700 0.472 0.000 0.752 113 E HN 0.432 nan 8.360 nan 0.000 0.447 114 G N 0.179 108.929 108.800 -0.082 0.000 2.394 114 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.214 114 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.214 114 G C 1.562 176.039 174.900 -0.705 0.000 1.176 114 G CA 0.587 45.481 45.100 -0.343 0.000 0.786 114 G HN 0.300 nan 8.290 nan 0.000 0.533 115 F N 1.329 120.595 119.950 -1.140 0.000 2.026 115 F HA -0.031 4.494 4.527 -0.003 0.000 0.296 115 F C 2.343 177.896 175.800 -0.412 0.000 1.133 115 F CA 1.265 58.770 58.000 -0.826 0.000 1.188 115 F CB -0.703 37.886 39.000 -0.685 0.000 0.968 115 F HN 0.110 nan 8.300 nan 0.000 0.476 116 F N 0.570 120.342 119.950 -0.297 0.000 2.250 116 F HA -0.146 4.379 4.527 -0.003 0.000 0.301 116 F C 2.519 178.165 175.800 -0.256 0.000 1.077 116 F CA 1.206 59.007 58.000 -0.332 0.000 1.348 116 F CB -1.453 37.521 39.000 -0.043 0.000 1.040 116 F HN 0.118 nan 8.300 nan 0.000 0.509 117 A N -0.694 122.135 122.820 0.014 0.000 1.897 117 A HA -0.124 4.194 4.320 -0.003 0.000 0.215 117 A C 2.248 179.818 177.584 -0.024 0.000 1.181 117 A CA 2.061 54.136 52.037 0.064 0.000 0.620 117 A CB -1.132 17.942 19.000 0.125 0.000 0.821 117 A HN 0.331 nan 8.150 nan 0.000 0.443 118 T N 0.279 114.760 114.554 -0.121 0.000 2.896 118 T HA -0.016 4.332 4.350 -0.003 0.000 0.263 118 T C 1.843 176.369 174.700 -0.290 0.000 1.050 118 T CA 0.948 62.957 62.100 -0.152 0.000 1.140 118 T CB -0.243 68.647 68.868 0.036 0.000 0.877 118 T HN 0.267 nan 8.240 nan 0.000 0.457 119 L N 1.443 122.379 121.223 -0.478 0.000 2.046 119 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 119 L C 2.525 179.147 176.870 -0.414 0.000 1.077 119 L CA 2.118 56.608 54.840 -0.584 0.000 0.747 119 L CB -1.428 40.040 42.059 -0.986 0.000 0.896 119 L HN 0.378 nan 8.230 nan 0.000 0.432 120 G N -0.915 107.722 108.800 -0.272 0.000 2.404 120 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.215 120 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.215 120 G C 1.520 176.342 174.900 -0.130 0.000 1.174 120 G CA 0.614 45.612 45.100 -0.170 0.000 0.780 120 G HN 0.526 nan 8.290 nan 0.000 0.537 121 G N 0.477 109.202 108.800 -0.124 0.000 2.418 121 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.217 121 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.217 121 G C 1.678 176.412 174.900 -0.277 0.000 1.158 121 G CA 1.098 46.060 45.100 -0.230 0.000 0.771 121 G HN 0.351 nan 8.290 nan 0.000 0.545 122 E N 0.476 120.491 120.200 -0.308 0.000 2.072 122 E HA -0.029 4.319 4.350 -0.003 0.000 0.191 122 E C 2.641 179.151 176.600 -0.151 0.000 0.985 122 E CA 0.340 56.585 56.400 -0.258 0.000 0.801 122 E CB -0.253 29.341 29.700 -0.177 0.000 0.750 122 E HN 0.510 nan 8.360 nan 0.000 0.452 123 I N 1.225 121.672 120.570 -0.204 0.000 2.194 123 I HA -0.310 3.858 4.170 -0.003 0.000 0.246 123 I C 2.473 178.503 176.117 -0.145 0.000 1.093 123 I CA 1.127 62.286 61.300 -0.234 0.000 1.355 123 I CB -0.384 37.334 38.000 -0.470 0.000 1.046 123 I HN 0.008 nan 8.210 nan 0.000 0.413 124 A N 0.822 123.564 122.820 -0.131 0.000 1.865 124 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 124 A C 2.253 179.686 177.584 -0.252 0.000 1.191 124 A CA 1.763 53.750 52.037 -0.084 0.000 0.623 124 A CB -0.927 18.152 19.000 0.131 0.000 0.826 124 A HN 0.368 nan 8.150 nan 0.000 0.444 125 L N -1.234 119.728 121.223 -0.435 0.000 1.970 125 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 125 L C 2.298 178.867 176.870 -0.501 0.000 1.071 125 L CA 2.035 56.383 54.840 -0.820 0.000 0.751 125 L CB -1.000 40.539 42.059 -0.865 0.000 0.889 125 L HN 0.610 nan 8.230 nan 0.000 0.432 126 W N -0.622 120.535 121.300 -0.238 0.000 2.342 126 W HA -0.198 4.460 4.660 -0.003 0.000 0.297 126 W C 2.750 179.233 176.519 -0.061 0.000 1.213 126 W CA 1.027 58.290 57.345 -0.137 0.000 1.251 126 W CB -0.488 28.839 29.460 -0.222 0.000 1.136 126 W HN 0.106 nan 8.180 nan 0.000 0.526 127 S N 0.629 116.389 115.700 0.101 0.000 2.368 127 S HA -0.165 4.303 4.470 -0.003 0.000 0.225 127 S C 1.760 176.360 174.600 -0.000 0.000 1.030 127 S CA 1.088 59.321 58.200 0.055 0.000 0.999 127 S CB -0.571 62.617 63.200 -0.020 0.000 0.844 127 S HN 0.201 nan 8.310 nan 0.000 0.459 128 L N 1.080 122.240 121.223 -0.106 0.000 2.187 128 L HA -0.113 4.225 4.340 -0.003 0.000 0.213 128 L C 2.103 178.922 176.870 -0.085 0.000 1.100 128 L CA 0.778 55.525 54.840 -0.155 0.000 0.765 128 L CB -0.551 41.306 42.059 -0.336 0.000 0.904 128 L HN 0.240 nan 8.230 nan 0.000 0.437 129 V N -1.590 118.325 119.914 0.001 0.000 2.446 129 V HA -0.161 3.957 4.120 -0.003 0.000 0.244 129 V C 2.349 178.496 176.094 0.088 0.000 1.039 129 V CA 0.943 63.290 62.300 0.079 0.000 1.045 129 V CB 0.064 32.039 31.823 0.254 0.000 0.681 129 V HN 0.142 nan 8.190 nan 0.000 0.459 130 V N 0.075 120.062 119.914 0.121 0.000 2.332 130 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 130 V C 2.422 178.503 176.094 -0.021 0.000 1.055 130 V CA 1.678 63.999 62.300 0.035 0.000 1.038 130 V CB -0.459 31.406 31.823 0.070 0.000 0.651 130 V HN 0.369 nan 8.190 nan 0.000 0.450 131 L N -0.209 121.009 121.223 -0.008 0.000 2.005 131 L HA -0.101 4.237 4.340 -0.003 0.000 0.207 131 L C 2.824 179.713 176.870 0.031 0.000 1.072 131 L CA 2.351 57.184 54.840 -0.013 0.000 0.744 131 L CB -1.907 40.136 42.059 -0.027 0.000 0.895 131 L HN 0.378 nan 8.230 nan 0.000 0.433 132 A N 0.429 123.267 122.820 0.030 0.000 1.915 132 A HA -0.270 4.048 4.320 -0.003 0.000 0.220 132 A C 2.277 179.944 177.584 0.138 0.000 1.198 132 A CA 2.263 54.340 52.037 0.067 0.000 0.647 132 A CB -0.746 18.273 19.000 0.032 0.000 0.825 132 A HN 0.409 nan 8.150 nan 0.000 0.456 133 I N -1.271 119.373 120.570 0.124 0.000 2.110 133 I HA -0.215 3.953 4.170 -0.003 0.000 0.236 133 I C 2.616 178.913 176.117 0.300 0.000 1.068 133 I CA 1.494 62.922 61.300 0.214 0.000 1.333 133 I CB -0.559 37.523 38.000 0.136 0.000 1.054 133 I HN 0.434 nan 8.210 nan 0.000 0.402 134 E N 1.349 121.635 120.200 0.143 0.000 2.136 134 E HA -0.337 4.011 4.350 -0.003 0.000 0.202 134 E C 2.275 179.083 176.600 0.347 0.000 1.019 134 E CA 1.920 58.433 56.400 0.188 0.000 0.819 134 E CB -0.077 29.538 29.700 -0.142 0.000 0.739 134 E HN 0.172 nan 8.360 nan 0.000 0.458 135 R N -0.066 120.568 120.500 0.223 0.000 2.070 135 R HA -0.180 4.158 4.340 -0.003 0.000 0.232 135 R C 2.385 178.832 176.300 0.245 0.000 1.138 135 R CA 1.933 58.155 56.100 0.203 0.000 0.936 135 R CB -1.550 28.847 30.300 0.161 0.000 0.839 135 R HN 0.342 nan 8.270 nan 0.000 0.429 136 Y N 0.245 120.637 120.300 0.153 0.000 2.193 136 Y HA -0.227 4.321 4.550 -0.003 0.000 0.285 136 Y C 1.811 177.801 175.900 0.150 0.000 1.166 136 Y CA 1.869 60.054 58.100 0.142 0.000 1.181 136 Y CB -0.312 38.237 38.460 0.148 0.000 0.976 136 Y HN -0.060 nan 8.280 nan 0.000 0.520 137 V N -0.237 119.775 119.914 0.162 0.000 2.283 137 V HA -0.240 3.878 4.120 -0.003 0.000 0.243 137 V C 2.487 178.591 176.094 0.017 0.000 1.039 137 V CA 1.714 64.048 62.300 0.058 0.000 1.016 137 V CB -1.118 30.868 31.823 0.272 0.000 0.650 137 V HN 0.438 nan 8.190 nan 0.000 0.449 138 V N -1.968 118.003 119.914 0.096 0.000 3.241 138 V HA -0.015 4.103 4.120 -0.003 0.000 0.269 138 V C 1.755 177.854 176.094 0.008 0.000 1.151 138 V CA 1.446 63.770 62.300 0.039 0.000 1.158 138 V CB -0.337 31.535 31.823 0.082 0.000 0.764 138 V HN 0.304 nan 8.190 nan 0.000 0.508 139 V N -1.691 118.223 119.914 -0.000 0.000 3.013 139 V HA 0.113 4.231 4.120 -0.003 0.000 0.238 139 V C 2.054 178.104 176.094 -0.075 0.000 1.161 139 V CA 1.246 63.534 62.300 -0.021 0.000 1.170 139 V CB 0.405 32.242 31.823 0.023 0.000 0.917 139 V HN 0.556 nan 8.190 nan 0.000 0.478 140 C N 0.381 119.593 119.300 -0.145 0.000 2.754 140 C HA 0.249 4.707 4.460 -0.003 0.000 0.276 140 C C 1.148 176.021 174.990 -0.196 0.000 1.264 140 C CA -0.882 58.017 59.018 -0.198 0.000 1.700 140 C CB -1.489 26.042 27.740 -0.348 0.000 1.885 140 C HN 0.503 nan 8.230 nan 0.000 0.607 141 K N 0.942 121.254 120.400 -0.147 0.000 4.226 141 K HA -0.229 4.089 4.320 -0.003 0.000 0.274 141 K C -1.679 174.866 176.600 -0.092 0.000 0.782 141 K CA 0.006 56.236 56.287 -0.094 0.000 0.692 141 K CB -0.593 31.872 32.500 -0.058 0.000 1.843 141 K HN 0.435 nan 8.250 nan 0.000 0.420 142 P HA -0.176 nan 4.420 nan 0.000 0.212 142 P C 0.405 177.665 177.300 -0.067 0.000 1.178 142 P CA 1.316 64.354 63.100 -0.104 0.000 0.915 142 P CB 0.175 31.803 31.700 -0.120 0.000 0.788 143 M N -0.552 119.008 119.600 -0.067 0.000 2.146 143 M HA 0.103 4.581 4.480 -0.003 0.000 0.352 143 M C 1.497 177.796 176.300 -0.001 0.000 1.343 143 M CA 0.190 55.452 55.300 -0.063 0.000 1.115 143 M CB 0.694 33.194 32.600 -0.168 0.000 1.657 143 M HN -0.193 nan 8.290 nan 0.000 0.471 144 S N 1.926 117.619 115.700 -0.012 0.000 2.389 144 S HA -0.139 4.329 4.470 -0.003 0.000 0.231 144 S C 0.520 175.132 174.600 0.019 0.000 1.052 144 S CA 1.438 59.638 58.200 -0.001 0.000 1.053 144 S CB -0.266 62.931 63.200 -0.006 0.000 0.886 144 S HN 0.708 nan 8.310 nan 0.000 0.456 145 N N 0.195 118.918 118.700 0.039 0.000 2.626 145 N HA 0.540 5.278 4.740 -0.003 0.000 0.249 145 N C -1.284 174.329 175.510 0.173 0.000 1.021 145 N CA -0.162 52.927 53.050 0.066 0.000 0.886 145 N CB 1.178 39.693 38.487 0.046 0.000 1.149 145 N HN 0.166 nan 8.380 nan 0.000 0.517 146 F N 1.095 120.991 119.950 -0.091 0.000 2.703 146 F HA 0.523 5.048 4.527 -0.003 0.000 0.308 146 F C -1.391 174.312 175.800 -0.163 0.000 1.126 146 F CA -0.790 57.129 58.000 -0.136 0.000 0.959 146 F CB 1.750 40.636 39.000 -0.189 0.000 1.297 146 F HN 0.275 nan 8.300 nan 0.000 0.441 147 R N 5.021 124.869 120.500 -1.086 0.000 3.321 147 R HA 0.208 4.546 4.340 -0.003 0.000 0.285 147 R C -1.984 173.707 176.300 -1.015 0.000 1.149 147 R CA -0.393 55.215 56.100 -0.819 0.000 1.191 147 R CB 0.154 30.242 30.300 -0.353 0.000 1.276 147 R HN 0.497 nan 8.270 nan 0.000 0.429 148 F N 1.600 121.042 119.950 -0.847 0.000 2.650 148 F HA 0.323 4.848 4.527 -0.003 0.000 0.355 148 F C 1.602 177.067 175.800 -0.558 0.000 1.163 148 F CA 2.157 59.775 58.000 -0.637 0.000 1.374 148 F CB 0.491 39.340 39.000 -0.251 0.000 1.065 148 F HN 0.641 nan 8.300 nan 0.000 0.616 149 G N 0.971 109.475 108.800 -0.493 0.000 2.818 149 G HA2 0.367 4.325 3.960 -0.003 0.000 0.286 149 G HA3 0.367 4.325 3.960 -0.003 0.000 0.286 149 G C 0.031 174.798 174.900 -0.221 0.000 1.364 149 G CA -0.624 44.279 45.100 -0.329 0.000 0.938 149 G HN 0.566 nan 8.290 nan 0.000 0.490 150 E N 0.086 120.213 120.200 -0.121 0.000 2.204 150 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 150 E C 2.213 178.693 176.600 -0.201 0.000 0.990 150 E CA 1.213 57.503 56.400 -0.183 0.000 0.821 150 E CB 0.080 29.798 29.700 0.029 0.000 0.750 150 E HN 0.564 nan 8.360 nan 0.000 0.477 151 N N 1.275 119.937 118.700 -0.062 0.000 2.166 151 N HA -0.211 4.527 4.740 -0.003 0.000 0.186 151 N C 1.415 177.037 175.510 0.185 0.000 1.019 151 N CA 1.474 54.566 53.050 0.070 0.000 0.856 151 N CB -0.299 38.276 38.487 0.146 0.000 0.993 151 N HN 0.278 nan 8.380 nan 0.000 0.426 152 H N 0.823 119.892 119.070 -0.001 0.000 2.403 152 H HA 0.310 4.864 4.556 -0.003 0.000 0.298 152 H C 2.292 177.529 175.328 -0.151 0.000 1.059 152 H CA 1.055 57.117 56.048 0.023 0.000 1.363 152 H CB -0.868 29.062 29.762 0.281 0.000 1.410 152 H HN 0.453 nan 8.280 nan 0.000 0.528 153 A N 1.325 124.050 122.820 -0.158 0.000 1.908 153 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 153 A C 2.469 179.808 177.584 -0.409 0.000 1.181 153 A CA 1.646 53.459 52.037 -0.375 0.000 0.627 153 A CB -0.923 17.686 19.000 -0.651 0.000 0.818 153 A HN 0.351 nan 8.150 nan 0.000 0.445 154 I N -0.734 119.571 120.570 -0.441 0.000 2.394 154 I HA -0.243 3.925 4.170 -0.003 0.000 0.251 154 I C 2.546 178.631 176.117 -0.055 0.000 1.136 154 I CA 0.761 61.922 61.300 -0.232 0.000 1.425 154 I CB -0.319 37.584 38.000 -0.160 0.000 1.079 154 I HN 0.300 nan 8.210 nan 0.000 0.425 155 M N 0.424 120.001 119.600 -0.038 0.000 2.067 155 M HA -0.116 4.362 4.480 -0.003 0.000 0.260 155 M C 2.518 178.848 176.300 0.050 0.000 1.069 155 M CA 2.036 57.343 55.300 0.011 0.000 1.117 155 M CB -1.858 30.740 32.600 -0.003 0.000 1.334 155 M HN 0.308 nan 8.290 nan 0.000 0.407 156 G N -0.164 108.637 108.800 0.002 0.000 2.440 156 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.218 156 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.218 156 G C 1.666 176.688 174.900 0.203 0.000 1.154 156 G CA 1.118 46.257 45.100 0.064 0.000 0.767 156 G HN 0.345 nan 8.290 nan 0.000 0.552 157 V N 1.503 121.508 119.914 0.151 0.000 2.295 157 V HA -0.128 3.990 4.120 -0.003 0.000 0.246 157 V C 3.337 179.626 176.094 0.324 0.000 1.049 157 V CA 2.044 64.490 62.300 0.242 0.000 1.024 157 V CB -0.907 31.058 31.823 0.237 0.000 0.648 157 V HN 0.484 nan 8.190 nan 0.000 0.447 158 A N -0.392 122.561 122.820 0.221 0.000 1.940 158 A HA -0.258 4.060 4.320 -0.003 0.000 0.219 158 A C 2.114 179.832 177.584 0.224 0.000 1.176 158 A CA 2.108 54.260 52.037 0.191 0.000 0.631 158 A CB -0.728 18.334 19.000 0.105 0.000 0.814 158 A HN 0.569 nan 8.150 nan 0.000 0.446 159 F N 2.082 122.063 119.950 0.052 0.000 2.102 159 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 159 F C 2.667 178.428 175.800 -0.065 0.000 1.105 159 F CA 2.493 60.476 58.000 -0.028 0.000 1.239 159 F CB -0.797 38.169 39.000 -0.057 0.000 0.991 159 F HN 0.325 nan 8.300 nan 0.000 0.474 160 T N -2.721 111.785 114.554 -0.080 0.000 2.833 160 T HA -0.266 4.082 4.350 -0.003 0.000 0.269 160 T C 1.777 176.328 174.700 -0.248 0.000 1.054 160 T CA 1.466 63.434 62.100 -0.221 0.000 1.135 160 T CB -1.230 67.647 68.868 0.016 0.000 0.869 160 T HN 0.513 nan 8.240 nan 0.000 0.466 161 W N 1.024 122.237 121.300 -0.145 0.000 2.409 161 W HA 0.131 4.789 4.660 -0.003 0.000 0.299 161 W C 2.635 179.057 176.519 -0.161 0.000 1.203 161 W CA 0.335 57.614 57.345 -0.110 0.000 1.298 161 W CB -0.595 28.837 29.460 -0.047 0.000 1.127 161 W HN 0.057 nan 8.180 nan 0.000 0.528 162 V N 0.219 120.135 119.914 0.002 0.000 2.261 162 V HA -0.358 3.760 4.120 -0.003 0.000 0.246 162 V C 2.282 178.229 176.094 -0.246 0.000 1.047 162 V CA 1.648 63.896 62.300 -0.087 0.000 1.015 162 V CB -0.898 30.860 31.823 -0.110 0.000 0.642 162 V HN 0.074 nan 8.190 nan 0.000 0.446 163 M N 0.049 119.263 119.600 -0.643 0.000 2.108 163 M HA -0.149 4.329 4.480 -0.003 0.000 0.261 163 M C 2.381 178.476 176.300 -0.342 0.000 1.066 163 M CA 2.268 57.014 55.300 -0.923 0.000 1.107 163 M CB -1.704 29.368 32.600 -2.546 0.000 1.356 163 M HN 0.415 nan 8.290 nan 0.000 0.406 164 A N 0.362 123.042 122.820 -0.234 0.000 1.858 164 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 164 A C 2.202 179.738 177.584 -0.080 0.000 1.190 164 A CA 1.212 53.210 52.037 -0.065 0.000 0.617 164 A CB -0.763 18.101 19.000 -0.227 0.000 0.827 164 A HN 0.366 nan 8.150 nan 0.000 0.443 165 L N -0.471 120.741 121.223 -0.018 0.000 2.083 165 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 165 L C 3.030 179.977 176.870 0.129 0.000 1.083 165 L CA 1.981 56.884 54.840 0.105 0.000 0.752 165 L CB -1.738 40.415 42.059 0.157 0.000 0.899 165 L HN 0.476 nan 8.230 nan 0.000 0.433 166 A N -1.369 121.512 122.820 0.102 0.000 2.032 166 A HA -0.301 4.017 4.320 -0.003 0.000 0.221 166 A C 2.575 180.324 177.584 0.276 0.000 1.165 166 A CA 2.041 54.218 52.037 0.235 0.000 0.645 166 A CB -0.952 18.213 19.000 0.275 0.000 0.807 166 A HN 0.577 nan 8.150 nan 0.000 0.453 167 C N -2.272 116.958 119.300 -0.116 0.000 2.520 167 C HA 0.527 4.985 4.460 -0.003 0.000 0.291 167 C C 3.025 178.073 174.990 0.098 0.000 1.364 167 C CA 0.880 59.684 59.018 -0.356 0.000 1.781 167 C CB -0.728 26.334 27.740 -1.130 0.000 2.171 167 C HN 0.655 nan 8.230 nan 0.000 0.516 168 A N 0.115 122.997 122.820 0.103 0.000 2.072 168 A HA 0.380 4.698 4.320 -0.003 0.000 0.216 168 A C 2.257 180.180 177.584 0.565 0.000 1.156 168 A CA 1.545 53.769 52.037 0.312 0.000 0.701 168 A CB -0.677 18.346 19.000 0.038 0.000 0.816 168 A HN 0.736 nan 8.150 nan 0.000 0.458 169 A N 0.563 123.635 122.820 0.419 0.000 1.898 169 A HA 0.124 4.442 4.320 -0.003 0.000 0.214 169 A C 0.147 177.811 177.584 0.133 0.000 1.183 169 A CA 1.281 53.466 52.037 0.246 0.000 0.622 169 A CB -1.411 17.698 19.000 0.182 0.000 0.824 169 A HN 0.399 nan 8.150 nan 0.000 0.444 170 P HA -0.165 nan 4.420 nan 0.000 0.217 170 P C -1.476 175.796 177.300 -0.048 0.000 1.158 170 P CA 1.949 65.157 63.100 0.180 0.000 0.887 170 P CB -0.900 31.073 31.700 0.454 0.000 0.792 171 P HA -0.053 nan 4.420 nan 0.000 0.231 171 P C 0.957 178.146 177.300 -0.184 0.000 1.158 171 P CA 1.060 63.886 63.100 -0.456 0.000 0.763 171 P CB -0.459 30.660 31.700 -0.968 0.000 0.805 172 L N -1.756 119.425 121.223 -0.069 0.000 2.477 172 L HA 0.065 4.403 4.340 -0.003 0.000 0.220 172 L C 1.266 178.107 176.870 -0.048 0.000 1.106 172 L CA 0.448 55.256 54.840 -0.054 0.000 0.851 172 L CB 0.046 42.008 42.059 -0.163 0.000 0.994 172 L HN -0.108 nan 8.230 nan 0.000 0.462 173 V N -4.195 115.704 119.914 -0.025 0.000 2.909 173 V HA 0.697 4.815 4.120 -0.003 0.000 0.362 173 V C 0.786 176.894 176.094 0.023 0.000 1.356 173 V CA 0.173 62.471 62.300 -0.003 0.000 1.195 173 V CB 0.088 31.913 31.823 0.003 0.000 1.256 173 V HN 0.323 nan 8.190 nan 0.000 0.567 174 G N -0.796 108.020 108.800 0.026 0.000 2.316 174 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.203 174 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.203 174 G C -0.398 174.589 174.900 0.145 0.000 0.999 174 G CA -0.040 45.094 45.100 0.056 0.000 0.649 174 G HN 0.638 nan 8.290 nan 0.000 0.489 175 W N 2.527 123.760 121.300 -0.112 0.000 2.282 175 W HA 0.693 5.351 4.660 -0.003 0.000 0.322 175 W C 0.672 176.965 176.519 -0.376 0.000 1.011 175 W CA -0.175 57.099 57.345 -0.117 0.000 1.392 175 W CB 0.277 29.747 29.460 0.018 0.000 1.215 175 W HN 1.013 nan 8.180 nan 0.000 0.394 176 S N 3.036 118.638 115.700 -0.163 0.000 3.756 176 S HA -0.165 4.303 4.470 -0.003 0.000 0.640 176 S C -0.400 173.987 174.600 -0.355 0.000 2.059 176 S CA 1.157 59.128 58.200 -0.382 0.000 2.224 176 S CB -0.490 62.124 63.200 -0.977 0.000 0.327 176 S HN 0.968 nan 8.310 nan 0.000 1.789 177 R N -0.087 120.190 120.500 -0.372 0.000 2.716 177 R HA 0.571 4.909 4.340 -0.003 0.000 0.271 177 R C -1.968 174.120 176.300 -0.354 0.000 1.028 177 R CA -0.947 54.974 56.100 -0.297 0.000 0.883 177 R CB 0.192 30.450 30.300 -0.070 0.000 1.250 177 R HN 0.545 nan 8.270 nan 0.000 0.465 178 Y N 1.033 121.313 120.300 -0.033 0.000 2.327 178 Y HA 0.564 5.112 4.550 -0.003 0.000 0.336 178 Y C 0.337 176.254 175.900 0.028 0.000 1.035 178 Y CA -0.582 57.518 58.100 -0.000 0.000 1.165 178 Y CB 1.269 39.741 38.460 0.021 0.000 1.181 178 Y HN 0.462 nan 8.280 nan 0.000 0.494 179 I N 6.693 127.367 120.570 0.173 0.000 2.569 179 I HA 0.444 4.612 4.170 -0.003 0.000 0.290 179 I C -2.555 173.611 176.117 0.081 0.000 1.088 179 I CA -2.966 58.415 61.300 0.136 0.000 1.047 179 I CB 2.500 40.572 38.000 0.120 0.000 1.237 179 I HN 0.357 nan 8.210 nan 0.000 0.421 180 P HA 0.000 nan 4.420 nan 0.000 0.264 180 P C -1.287 176.071 177.300 0.098 0.000 1.179 180 P CA 0.489 63.611 63.100 0.036 0.000 0.763 180 P CB 0.437 32.103 31.700 -0.056 0.000 0.806 181 E N 0.921 121.253 120.200 0.220 0.000 2.299 181 E HA 0.484 4.832 4.350 -0.003 0.000 0.265 181 E C 0.891 177.657 176.600 0.277 0.000 0.911 181 E CA -0.770 55.791 56.400 0.268 0.000 0.789 181 E CB 1.538 31.492 29.700 0.423 0.000 1.246 181 E HN 0.607 nan 8.360 nan 0.000 0.427 182 G N 1.832 110.815 108.800 0.306 0.000 2.677 182 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.321 182 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.321 182 G C 0.635 175.611 174.900 0.127 0.000 1.181 182 G CA 0.893 46.136 45.100 0.239 0.000 0.965 182 G HN 0.563 nan 8.290 nan 0.000 0.548 183 M N 1.513 121.122 119.600 0.015 0.000 2.571 183 M HA 0.243 4.720 4.480 -0.003 0.000 0.235 183 M C 0.755 177.074 176.300 0.031 0.000 1.216 183 M CA 0.748 55.993 55.300 -0.092 0.000 0.979 183 M CB 0.397 32.711 32.600 -0.476 0.000 1.616 183 M HN 0.464 nan 8.290 nan 0.000 0.469 184 Q N -1.901 117.962 119.800 0.105 0.000 2.494 184 Q HA -0.221 4.116 4.340 -0.003 0.000 0.272 184 Q C 0.536 176.683 176.000 0.244 0.000 1.145 184 Q CA 0.759 56.660 55.803 0.163 0.000 0.943 184 Q CB -2.979 25.792 28.738 0.054 0.000 1.338 184 Q HN 0.675 nan 8.270 nan 0.000 0.492 185 C N -0.067 119.371 119.300 0.231 0.000 3.038 185 C HA 0.271 4.729 4.460 -0.003 0.000 0.279 185 C C 1.260 176.423 174.990 0.288 0.000 1.276 185 C CA 0.543 59.632 59.018 0.118 0.000 1.697 185 C CB 0.000 27.805 27.740 0.107 0.000 2.032 185 C HN 0.644 nan 8.230 nan 0.000 0.636 186 S N -1.372 114.628 115.700 0.500 0.000 2.667 186 S HA 0.752 5.220 4.470 -0.003 0.000 0.292 186 S C -1.128 173.738 174.600 0.443 0.000 1.126 186 S CA -0.533 57.917 58.200 0.417 0.000 0.881 186 S CB 1.356 64.641 63.200 0.143 0.000 1.132 186 S HN 0.232 nan 8.310 nan 0.000 0.492 187 c N 0.649 119.430 118.600 0.301 0.000 2.547 187 c HA 0.982 5.550 4.570 -0.003 0.000 0.313 187 c C 0.767 175.031 174.090 0.289 0.000 1.191 187 c CA 0.077 56.524 56.329 0.198 0.000 1.474 187 c CB 0.871 43.377 42.510 -0.007 0.000 2.081 187 c HN 1.267 nan 8.230 nan 0.000 0.476 188 G N 2.085 111.092 108.800 0.345 0.000 3.022 188 G HA2 0.659 4.617 3.960 -0.003 0.000 0.284 188 G HA3 0.659 4.617 3.960 -0.003 0.000 0.284 188 G C -0.972 174.045 174.900 0.196 0.000 1.375 188 G CA -0.504 44.842 45.100 0.410 0.000 0.902 188 G HN 0.525 nan 8.290 nan 0.000 0.538 189 I N 1.063 121.635 120.570 0.003 0.000 2.634 189 I HA 0.105 4.273 4.170 -0.003 0.000 0.284 189 I C 0.014 175.719 176.117 -0.685 0.000 1.124 189 I CA -0.488 60.630 61.300 -0.304 0.000 1.417 189 I CB 1.157 39.151 38.000 -0.010 0.000 1.396 189 I HN 0.381 nan 8.210 nan 0.000 0.571 190 D N 5.314 125.514 120.400 -0.332 0.000 2.346 190 D HA 0.048 4.686 4.640 -0.003 0.000 0.260 190 D C 0.113 176.366 176.300 -0.077 0.000 1.252 190 D CA 0.334 54.256 54.000 -0.130 0.000 0.895 190 D CB 0.291 41.106 40.800 0.025 0.000 1.097 190 D HN 0.292 nan 8.370 nan 0.000 0.489 191 Y N 2.470 122.868 120.300 0.163 0.000 2.483 191 Y HA 0.093 4.641 4.550 -0.004 0.000 0.258 191 Y C 1.322 177.220 175.900 -0.004 0.000 1.083 191 Y CA -0.312 57.821 58.100 0.055 0.000 1.283 191 Y CB -0.757 37.601 38.460 -0.170 0.000 1.178 191 Y HN 0.383 nan 8.280 nan 0.000 0.515 192 Y N 1.481 121.879 120.300 0.163 0.000 2.224 192 Y HA -0.062 4.486 4.550 -0.003 0.000 0.289 192 Y C 1.357 177.118 175.900 -0.231 0.000 1.146 192 Y CA 0.829 58.881 58.100 -0.080 0.000 1.182 192 Y CB -0.719 37.644 38.460 -0.162 0.000 0.983 192 Y HN 0.023 nan 8.280 nan 0.000 0.524 193 T N -3.760 110.847 114.554 0.089 0.000 2.887 193 T HA 0.380 4.728 4.350 -0.003 0.000 0.288 193 T C -2.416 172.365 174.700 0.135 0.000 1.021 193 T CA -2.396 59.734 62.100 0.050 0.000 1.000 193 T CB 2.656 71.548 68.868 0.040 0.000 1.034 193 T HN -0.300 nan 8.240 nan 0.000 0.467 194 P HA 0.017 nan 4.420 nan 0.000 0.217 194 P C 0.322 177.753 177.300 0.218 0.000 1.154 194 P CA 0.587 63.777 63.100 0.151 0.000 0.841 194 P CB -0.341 31.413 31.700 0.090 0.000 0.788 195 H N 0.184 119.299 119.070 0.075 0.000 2.097 195 H HA -0.183 4.372 4.556 -0.003 0.000 0.304 195 H C 0.676 176.053 175.328 0.082 0.000 0.833 195 H CA -0.218 55.872 56.048 0.070 0.000 1.006 195 H CB -0.343 29.461 29.762 0.069 0.000 1.562 195 H HN 0.305 nan 8.280 nan 0.000 0.290 196 E N 2.698 122.920 120.200 0.038 0.000 2.130 196 E HA -0.259 4.089 4.350 -0.003 0.000 0.196 196 E C 1.816 178.354 176.600 -0.104 0.000 0.998 196 E CA 1.287 57.685 56.400 -0.003 0.000 0.806 196 E CB -0.056 29.646 29.700 0.004 0.000 0.738 196 E HN 0.745 nan 8.360 nan 0.000 0.459 197 E N 0.075 120.092 120.200 -0.306 0.000 2.501 197 E HA -0.157 4.191 4.350 -0.003 0.000 0.203 197 E C 1.224 177.640 176.600 -0.307 0.000 1.072 197 E CA 0.982 57.165 56.400 -0.362 0.000 0.885 197 E CB 0.156 29.565 29.700 -0.486 0.000 0.813 197 E HN 0.062 nan 8.360 nan 0.000 0.556 198 T N -1.121 113.314 114.554 -0.199 0.000 3.092 198 T HA 0.083 4.431 4.350 -0.003 0.000 0.273 198 T C -0.429 174.382 174.700 0.186 0.000 0.898 198 T CA 0.287 62.397 62.100 0.017 0.000 0.868 198 T CB -0.101 68.840 68.868 0.122 0.000 1.228 198 T HN 0.399 nan 8.240 nan 0.000 0.555 199 N N 2.314 121.121 118.700 0.178 0.000 2.726 199 N HA -0.157 4.581 4.740 -0.003 0.000 0.253 199 N C 0.168 175.905 175.510 0.378 0.000 1.059 199 N CA 0.266 53.504 53.050 0.313 0.000 0.701 199 N CB -0.665 38.072 38.487 0.416 0.000 0.899 199 N HN 0.405 nan 8.380 nan 0.000 0.548 200 N N 1.274 120.139 118.700 0.275 0.000 2.080 200 N HA -0.125 4.613 4.740 -0.003 0.000 0.189 200 N C 1.457 177.165 175.510 0.329 0.000 1.036 200 N CA 0.978 54.179 53.050 0.252 0.000 0.846 200 N CB -0.109 38.524 38.487 0.242 0.000 1.015 200 N HN 0.430 nan 8.380 nan 0.000 0.423 201 E N 1.042 121.479 120.200 0.394 0.000 2.136 201 E HA -0.199 4.149 4.350 -0.003 0.000 0.202 201 E C 2.073 178.931 176.600 0.429 0.000 1.019 201 E CA 1.760 58.461 56.400 0.501 0.000 0.819 201 E CB -0.203 29.701 29.700 0.339 0.000 0.739 201 E HN 0.494 nan 8.360 nan 0.000 0.458 202 S N 0.339 116.289 115.700 0.416 0.000 2.357 202 S HA -0.139 4.329 4.470 -0.003 0.000 0.221 202 S C 2.002 176.880 174.600 0.463 0.000 1.031 202 S CA 0.891 59.380 58.200 0.482 0.000 0.982 202 S CB -0.819 62.736 63.200 0.592 0.000 0.853 202 S HN 0.294 nan 8.310 nan 0.000 0.458 203 F N 3.026 123.030 119.950 0.090 0.000 2.069 203 F HA -0.092 4.433 4.527 -0.003 0.000 0.298 203 F C 2.262 177.941 175.800 -0.202 0.000 1.113 203 F CA 1.531 59.135 58.000 -0.661 0.000 1.214 203 F CB -0.628 37.619 39.000 -1.255 0.000 0.978 203 F HN 0.045 nan 8.300 nan 0.000 0.474 204 V N 1.300 121.208 119.914 -0.011 0.000 2.282 204 V HA -0.366 3.752 4.120 -0.003 0.000 0.249 204 V C 2.444 178.492 176.094 -0.076 0.000 1.057 204 V CA 2.367 64.579 62.300 -0.146 0.000 1.032 204 V CB -0.773 30.654 31.823 -0.660 0.000 0.645 204 V HN 0.424 nan 8.190 nan 0.000 0.447 205 I N -0.883 119.706 120.570 0.032 0.000 2.208 205 I HA -0.303 3.865 4.170 -0.003 0.000 0.245 205 I C 2.485 178.696 176.117 0.156 0.000 1.097 205 I CA 2.275 63.683 61.300 0.181 0.000 1.363 205 I CB -0.617 37.541 38.000 0.263 0.000 1.051 205 I HN 0.440 nan 8.210 nan 0.000 0.413 206 Y N 1.598 121.870 120.300 -0.047 0.000 2.097 206 Y HA -0.341 4.207 4.550 -0.003 0.000 0.282 206 Y C 2.602 178.394 175.900 -0.179 0.000 1.152 206 Y CA 1.969 60.011 58.100 -0.097 0.000 1.136 206 Y CB -0.532 37.818 38.460 -0.184 0.000 0.975 206 Y HN 0.079 nan 8.280 nan 0.000 0.498 207 M N -1.105 118.032 119.600 -0.771 0.000 2.065 207 M HA -0.227 4.251 4.480 -0.003 0.000 0.259 207 M C 2.018 178.117 176.300 -0.336 0.000 1.069 207 M CA 2.219 57.067 55.300 -0.753 0.000 1.110 207 M CB -0.554 31.577 32.600 -0.781 0.000 1.328 207 M HN 0.330 nan 8.290 nan 0.000 0.405 208 F N -0.128 119.708 119.950 -0.190 0.000 2.202 208 F HA -0.210 4.315 4.527 -0.004 0.000 0.301 208 F C 2.053 177.885 175.800 0.054 0.000 1.082 208 F CA 1.343 59.343 58.000 -0.000 0.000 1.313 208 F CB -0.508 38.506 39.000 0.022 0.000 1.024 208 F HN 0.006 nan 8.300 nan 0.000 0.495 209 V N -1.397 118.598 119.914 0.136 0.000 2.326 209 V HA -0.170 3.948 4.120 -0.003 0.000 0.237 209 V C 2.160 178.229 176.094 -0.041 0.000 1.044 209 V CA 1.262 63.601 62.300 0.065 0.000 1.035 209 V CB -0.693 31.181 31.823 0.085 0.000 0.675 209 V HN 0.016 nan 8.190 nan 0.000 0.470 210 V N 0.120 119.954 119.914 -0.134 0.000 2.343 210 V HA -0.213 3.905 4.120 -0.003 0.000 0.247 210 V C 1.813 177.681 176.094 -0.377 0.000 1.051 210 V CA 1.782 63.928 62.300 -0.258 0.000 1.036 210 V CB -0.832 30.747 31.823 -0.408 0.000 0.654 210 V HN 0.644 nan 8.190 nan 0.000 0.451 211 H N -2.644 116.300 119.070 -0.210 0.000 2.488 211 H HA 0.282 4.836 4.556 -0.003 0.000 0.294 211 H C 0.800 175.982 175.328 -0.244 0.000 1.088 211 H CA 0.172 56.069 56.048 -0.251 0.000 1.086 211 H CB 0.793 30.377 29.762 -0.297 0.000 1.569 211 H HN 0.518 nan 8.280 nan 0.000 0.548 212 F N -0.568 119.211 119.950 -0.284 0.000 1.731 212 F HA 0.081 4.606 4.527 -0.003 0.000 0.250 212 F C 1.225 176.948 175.800 -0.128 0.000 1.219 212 F CA -0.104 57.757 58.000 -0.231 0.000 1.314 212 F CB -0.465 38.397 39.000 -0.229 0.000 1.890 212 F HN -0.085 nan 8.300 nan 0.000 0.277 213 I N 1.895 122.276 120.570 -0.315 0.000 2.058 213 I HA -0.296 3.872 4.170 -0.003 0.000 0.235 213 I C 2.211 178.180 176.117 -0.247 0.000 1.053 213 I CA 2.328 63.406 61.300 -0.371 0.000 1.313 213 I CB -0.686 37.238 38.000 -0.128 0.000 1.039 213 I HN 0.208 nan 8.210 nan 0.000 0.396 214 I N 0.695 121.179 120.570 -0.143 0.000 2.068 214 I HA -0.272 3.896 4.170 -0.003 0.000 0.238 214 I C -0.325 175.725 176.117 -0.111 0.000 1.046 214 I CA 2.038 63.286 61.300 -0.087 0.000 1.306 214 I CB -2.073 35.915 38.000 -0.019 0.000 1.023 214 I HN 0.150 nan 8.210 nan 0.000 0.399 215 P HA -0.201 nan 4.420 nan 0.000 0.216 215 P C 1.887 179.061 177.300 -0.210 0.000 1.154 215 P CA 1.433 64.370 63.100 -0.271 0.000 0.865 215 P CB -0.019 31.270 31.700 -0.685 0.000 0.789 216 L N -1.718 119.368 121.223 -0.229 0.000 2.046 216 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 216 L C 2.274 179.214 176.870 0.117 0.000 1.077 216 L CA 1.830 56.607 54.840 -0.106 0.000 0.747 216 L CB -1.458 40.511 42.059 -0.150 0.000 0.896 216 L HN -0.004 nan 8.230 nan 0.000 0.432 217 I N -0.662 119.941 120.570 0.055 0.000 2.127 217 I HA -0.258 3.910 4.170 -0.003 0.000 0.241 217 I C 2.601 178.812 176.117 0.156 0.000 1.075 217 I CA 1.067 62.439 61.300 0.119 0.000 1.334 217 I CB -0.823 37.187 38.000 0.016 0.000 1.040 217 I HN -0.071 nan 8.210 nan 0.000 0.405 218 V N 0.767 120.714 119.914 0.054 0.000 2.231 218 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 218 V C 2.401 178.549 176.094 0.091 0.000 1.054 218 V CA 2.338 64.669 62.300 0.051 0.000 1.015 218 V CB -0.589 31.250 31.823 0.025 0.000 0.638 218 V HN 0.353 nan 8.190 nan 0.000 0.444 219 I N -1.449 119.125 120.570 0.007 0.000 2.226 219 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 219 I C 2.342 178.450 176.117 -0.014 0.000 1.100 219 I CA 1.698 62.957 61.300 -0.067 0.000 1.374 219 I CB -0.408 37.444 38.000 -0.247 0.000 1.057 219 I HN 0.220 nan 8.210 nan 0.000 0.413 220 F N 0.278 120.281 119.950 0.089 0.000 2.146 220 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 220 F C 2.297 178.216 175.800 0.198 0.000 1.096 220 F CA 1.511 59.600 58.000 0.148 0.000 1.275 220 F CB -0.796 38.261 39.000 0.095 0.000 1.008 220 F HN -0.050 nan 8.300 nan 0.000 0.480 221 F N 0.094 120.180 119.950 0.226 0.000 2.051 221 F HA -0.280 4.245 4.527 -0.003 0.000 0.296 221 F C 2.802 178.628 175.800 0.044 0.000 1.122 221 F CA 1.832 59.891 58.000 0.099 0.000 1.201 221 F CB -1.059 37.959 39.000 0.030 0.000 0.978 221 F HN 0.111 nan 8.300 nan 0.000 0.472 222 C N 0.214 119.678 119.300 0.273 0.000 2.398 222 C HA -0.270 4.188 4.460 -0.003 0.000 0.282 222 C C 2.685 177.731 174.990 0.094 0.000 1.275 222 C CA 1.435 60.496 59.018 0.072 0.000 1.797 222 C CB -2.041 25.725 27.740 0.044 0.000 1.991 222 C HN 0.679 nan 8.230 nan 0.000 0.505 223 Y N 1.843 122.157 120.300 0.022 0.000 2.220 223 Y HA 0.159 4.707 4.550 -0.003 0.000 0.291 223 Y C 2.351 178.258 175.900 0.011 0.000 1.129 223 Y CA 1.649 59.770 58.100 0.034 0.000 1.161 223 Y CB -1.054 37.435 38.460 0.049 0.000 0.997 223 Y HN 0.246 nan 8.280 nan 0.000 0.522 224 G N 0.096 108.747 108.800 -0.248 0.000 2.470 224 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.220 224 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.220 224 G C 1.366 176.061 174.900 -0.342 0.000 1.121 224 G CA 0.802 45.664 45.100 -0.396 0.000 0.766 224 G HN 0.393 nan 8.290 nan 0.000 0.553 225 Q N -0.269 119.382 119.800 -0.247 0.000 2.089 225 Q HA 0.157 4.494 4.340 -0.003 0.000 0.195 225 Q C 2.203 178.244 176.000 0.069 0.000 0.963 225 Q CA 0.464 56.232 55.803 -0.058 0.000 0.834 225 Q CB -0.280 28.491 28.738 0.056 0.000 0.906 225 Q HN 0.464 nan 8.270 nan 0.000 0.452 226 L N 0.895 122.155 121.223 0.063 0.000 2.660 226 L HA 0.044 4.382 4.340 -0.003 0.000 0.238 226 L C 1.447 178.309 176.870 -0.014 0.000 1.161 226 L CA 0.129 55.022 54.840 0.089 0.000 0.937 226 L CB 0.259 42.418 42.059 0.166 0.000 1.122 226 L HN -0.063 nan 8.230 nan 0.000 0.435 227 V N -0.798 119.038 119.914 -0.129 0.000 3.421 227 V HA 0.025 4.143 4.120 -0.003 0.000 0.316 227 V C 0.955 177.083 176.094 0.057 0.000 1.347 227 V CA 0.453 62.655 62.300 -0.163 0.000 1.183 227 V CB 0.000 31.585 31.823 -0.397 0.000 1.092 227 V HN 0.495 nan 8.190 nan 0.000 0.433 228 F N -0.223 119.684 119.950 -0.070 0.000 2.495 228 F HA 0.176 4.701 4.527 -0.003 0.000 0.272 228 F C 2.040 177.833 175.800 -0.012 0.000 0.919 228 F CA 1.624 59.601 58.000 -0.037 0.000 1.178 228 F CB -0.047 38.932 39.000 -0.035 0.000 1.030 228 F HN 0.098 nan 8.300 nan 0.000 0.777 229 T N 0.286 114.658 114.554 -0.304 0.000 2.701 229 T HA -0.042 4.306 4.350 -0.003 0.000 0.263 229 T C 1.047 175.636 174.700 -0.185 0.000 1.040 229 T CA 1.696 63.562 62.100 -0.390 0.000 1.147 229 T CB -0.503 68.233 68.868 -0.220 0.000 0.865 229 T HN 0.020 nan 8.240 nan 0.000 0.426 230 V N 3.100 122.975 119.914 -0.064 0.000 2.260 230 V HA 0.343 4.461 4.120 -0.003 0.000 0.262 230 V C 1.268 177.381 176.094 0.032 0.000 1.163 230 V CA -0.639 61.657 62.300 -0.007 0.000 1.194 230 V CB -0.035 31.807 31.823 0.032 0.000 1.339 230 V HN 0.287 nan 8.190 nan 0.000 0.492 231 K N 2.017 122.428 120.400 0.017 0.000 2.015 231 K HA -0.209 4.109 4.320 -0.003 0.000 0.220 231 K C 1.313 177.963 176.600 0.084 0.000 1.055 231 K CA 2.757 59.075 56.287 0.052 0.000 0.951 231 K CB 0.248 32.780 32.500 0.054 0.000 0.725 231 K HN 0.824 nan 8.250 nan 0.000 0.449 232 E N -3.024 117.223 120.200 0.078 0.000 1.920 232 E HA 0.072 4.420 4.350 -0.003 0.000 0.250 232 E C -0.032 176.610 176.600 0.071 0.000 1.075 232 E CA 0.396 56.853 56.400 0.094 0.000 1.683 232 E CB -0.161 29.601 29.700 0.102 0.000 3.768 232 E HN 0.266 nan 8.360 nan 0.000 0.959 233 A N 1.695 124.548 122.820 0.054 0.000 2.264 233 A HA 0.566 4.884 4.320 -0.003 0.000 0.291 233 A C 0.387 177.995 177.584 0.040 0.000 1.253 233 A CA 1.002 53.065 52.037 0.043 0.000 0.865 233 A CB -0.013 19.008 19.000 0.034 0.000 1.129 233 A HN 0.444 nan 8.150 nan 0.000 0.513 234 A N -3.510 119.329 122.820 0.033 0.000 2.489 234 A HA 0.776 5.094 4.320 -0.003 0.000 0.293 234 A C -0.512 177.087 177.584 0.025 0.000 1.004 234 A CA 0.254 52.309 52.037 0.030 0.000 0.626 234 A CB -0.371 18.650 19.000 0.035 0.000 1.345 234 A HN 2.701 nan 8.150 nan 0.000 0.447 242 T N -3.155 111.395 114.554 -0.006 0.000 3.100 242 T HA 0.087 4.435 4.350 -0.003 0.000 0.253 242 T C 1.328 176.026 174.700 -0.002 0.000 1.118 242 T CA 2.109 64.206 62.100 -0.004 0.000 1.058 242 T CB -0.098 68.769 68.868 -0.002 0.000 0.953 242 T HN 1.044 nan 8.240 nan 0.000 0.515 243 T N 0.798 115.350 114.554 -0.004 0.000 3.085 243 T HA -0.002 4.346 4.350 -0.003 0.000 0.263 243 T C 1.841 176.540 174.700 -0.002 0.000 1.127 243 T CA 0.891 62.990 62.100 -0.002 0.000 1.103 243 T CB -0.456 68.409 68.868 -0.005 0.000 0.921 243 T HN 0.572 nan 8.240 nan 0.000 0.510 244 Q N 0.323 120.119 119.800 -0.006 0.000 2.096 244 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 244 Q C 2.014 178.013 176.000 -0.001 0.000 0.982 244 Q CA 1.522 57.319 55.803 -0.009 0.000 0.850 244 Q CB -0.145 28.583 28.738 -0.016 0.000 0.901 244 Q HN 0.241 nan 8.270 nan 0.000 0.422 245 K N -0.012 120.389 120.400 0.002 0.000 2.504 245 K HA 0.033 4.351 4.320 -0.003 0.000 0.195 245 K C 1.293 177.902 176.600 0.015 0.000 1.036 245 K CA 0.876 57.168 56.287 0.008 0.000 0.984 245 K CB -0.150 32.354 32.500 0.007 0.000 0.788 245 K HN 0.344 nan 8.250 nan 0.000 0.488 246 A N -0.122 122.707 122.820 0.015 0.000 1.862 246 A HA 0.033 4.351 4.320 -0.003 0.000 0.211 246 A C 1.943 179.545 177.584 0.030 0.000 1.220 246 A CA 0.865 52.916 52.037 0.023 0.000 0.616 246 A CB -0.471 18.541 19.000 0.020 0.000 0.878 246 A HN 0.246 nan 8.150 nan 0.000 0.453 247 E N 0.099 120.315 120.200 0.026 0.000 2.153 247 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 247 E C 1.856 178.480 176.600 0.039 0.000 0.988 247 E CA 1.337 57.758 56.400 0.034 0.000 0.811 247 E CB -0.146 29.570 29.700 0.026 0.000 0.746 247 E HN 0.516 nan 8.360 nan 0.000 0.466 248 K N 0.029 120.447 120.400 0.030 0.000 2.288 248 K HA -0.067 4.251 4.320 -0.003 0.000 0.201 248 K C 1.886 178.511 176.600 0.043 0.000 1.048 248 K CA 0.811 57.119 56.287 0.034 0.000 0.956 248 K CB 0.164 32.676 32.500 0.021 0.000 0.746 248 K HN 0.026 nan 8.250 nan 0.000 0.461 249 E N 0.092 120.317 120.200 0.041 0.000 2.190 249 E HA -0.069 4.279 4.350 -0.003 0.000 0.191 249 E C 1.706 178.339 176.600 0.055 0.000 0.978 249 E CA 0.656 57.083 56.400 0.045 0.000 0.839 249 E CB 0.299 30.023 29.700 0.040 0.000 0.787 249 E HN 0.020 nan 8.360 nan 0.000 0.473 250 V N 1.138 121.086 119.914 0.057 0.000 2.261 250 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 250 V C 2.472 178.602 176.094 0.061 0.000 1.047 250 V CA 2.185 64.523 62.300 0.064 0.000 1.015 250 V CB -0.986 30.875 31.823 0.064 0.000 0.642 250 V HN 0.286 nan 8.190 nan 0.000 0.446 251 T N -0.333 114.259 114.554 0.063 0.000 2.624 251 T HA -0.296 4.052 4.350 -0.003 0.000 0.268 251 T C 2.074 176.813 174.700 0.064 0.000 1.041 251 T CA 1.862 64.005 62.100 0.072 0.000 1.159 251 T CB -0.366 68.554 68.868 0.087 0.000 0.863 251 T HN 0.302 nan 8.240 nan 0.000 0.434 252 R N 0.200 120.738 120.500 0.064 0.000 2.119 252 R HA -0.133 4.205 4.340 -0.003 0.000 0.246 252 R C 2.521 178.850 176.300 0.047 0.000 1.146 252 R CA 1.709 57.843 56.100 0.057 0.000 0.962 252 R CB -0.479 29.854 30.300 0.055 0.000 0.863 252 R HN 0.463 nan 8.270 nan 0.000 0.442 253 M N 0.122 119.754 119.600 0.054 0.000 2.066 253 M HA -0.185 4.293 4.480 -0.003 0.000 0.259 253 M C 2.154 178.477 176.300 0.039 0.000 1.074 253 M CA 1.724 57.059 55.300 0.058 0.000 1.114 253 M CB -0.130 32.517 32.600 0.077 0.000 1.306 253 M HN -0.022 nan 8.290 nan 0.000 0.411 254 V N 1.545 121.475 119.914 0.028 0.000 2.277 254 V HA -0.380 3.738 4.120 -0.003 0.000 0.253 254 V C 2.463 178.546 176.094 -0.018 0.000 1.067 254 V CA 2.034 64.336 62.300 0.004 0.000 1.047 254 V CB -1.069 30.761 31.823 0.012 0.000 0.649 254 V HN 0.523 nan 8.190 nan 0.000 0.447 255 I N -0.514 120.043 120.570 -0.022 0.000 2.118 255 I HA -0.236 3.932 4.170 -0.003 0.000 0.241 255 I C 2.454 178.532 176.117 -0.065 0.000 1.070 255 I CA 1.869 63.117 61.300 -0.087 0.000 1.327 255 I CB -1.050 36.908 38.000 -0.069 0.000 1.034 255 I HN 0.252 nan 8.210 nan 0.000 0.405 256 I N 0.510 121.076 120.570 -0.008 0.000 2.163 256 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 256 I C 2.754 178.899 176.117 0.046 0.000 1.085 256 I CA 1.581 62.893 61.300 0.019 0.000 1.347 256 I CB -1.054 36.973 38.000 0.045 0.000 1.044 256 I HN 0.244 nan 8.210 nan 0.000 0.408 257 M N -0.084 119.557 119.600 0.068 0.000 2.108 257 M HA -0.232 4.246 4.480 -0.003 0.000 0.257 257 M C 2.351 178.739 176.300 0.146 0.000 1.071 257 M CA 1.612 56.994 55.300 0.136 0.000 1.093 257 M CB -0.600 32.048 32.600 0.080 0.000 1.345 257 M HN 0.054 nan 8.290 nan 0.000 0.403 258 V N 0.472 120.406 119.914 0.032 0.000 2.343 258 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 258 V C 2.144 178.280 176.094 0.069 0.000 1.051 258 V CA 1.779 64.075 62.300 -0.007 0.000 1.036 258 V CB -0.563 31.149 31.823 -0.184 0.000 0.654 258 V HN 0.433 nan 8.190 nan 0.000 0.451 259 I N 0.574 121.159 120.570 0.025 0.000 2.252 259 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 259 I C 2.647 178.793 176.117 0.049 0.000 1.102 259 I CA 1.427 62.752 61.300 0.042 0.000 1.385 259 I CB -0.610 37.398 38.000 0.013 0.000 1.064 259 I HN 0.258 nan 8.210 nan 0.000 0.414 260 A N 0.586 123.418 122.820 0.021 0.000 1.933 260 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 260 A C 2.253 179.729 177.584 -0.181 0.000 1.175 260 A CA 1.494 53.430 52.037 -0.167 0.000 0.628 260 A CB -0.978 17.912 19.000 -0.184 0.000 0.814 260 A HN 0.468 nan 8.150 nan 0.000 0.444 261 F N 0.613 120.580 119.950 0.028 0.000 2.134 261 F HA -0.127 4.398 4.527 -0.003 0.000 0.299 261 F C 1.898 177.848 175.800 0.249 0.000 1.097 261 F CA 1.696 59.843 58.000 0.244 0.000 1.264 261 F CB -0.237 38.907 39.000 0.240 0.000 1.001 261 F HN 0.151 nan 8.300 nan 0.000 0.479 262 L N 0.124 121.520 121.223 0.288 0.000 1.994 262 L HA -0.257 4.081 4.340 -0.003 0.000 0.208 262 L C 2.492 179.421 176.870 0.098 0.000 1.071 262 L CA 1.682 56.658 54.840 0.228 0.000 0.745 262 L CB -0.916 41.292 42.059 0.249 0.000 0.892 262 L HN 0.146 nan 8.230 nan 0.000 0.431 263 I N -0.870 119.731 120.570 0.052 0.000 2.248 263 I HA -0.374 3.794 4.170 -0.003 0.000 0.248 263 I C 2.570 178.766 176.117 0.131 0.000 1.107 263 I CA 1.144 62.480 61.300 0.060 0.000 1.373 263 I CB -0.489 37.532 38.000 0.034 0.000 1.055 263 I HN 0.420 nan 8.210 nan 0.000 0.418 264 C N -0.632 118.585 119.300 -0.138 0.000 2.481 264 C HA -0.075 4.383 4.460 -0.003 0.000 0.275 264 C C 2.045 176.582 174.990 -0.755 0.000 1.419 264 C CA 0.351 59.065 59.018 -0.507 0.000 1.773 264 C CB -1.149 26.112 27.740 -0.798 0.000 1.862 264 C HN 0.673 nan 8.230 nan 0.000 0.530 265 W N -2.606 118.570 121.300 -0.207 0.000 2.974 265 W HA 0.275 4.934 4.660 -0.003 0.000 0.250 265 W C 1.718 178.219 176.519 -0.030 0.000 1.074 265 W CA -0.377 56.846 57.345 -0.203 0.000 1.410 265 W CB -0.394 28.734 29.460 -0.553 0.000 0.846 265 W HN -0.081 nan 8.180 nan 0.000 0.680 266 L N 2.183 123.536 121.223 0.216 0.000 2.017 266 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 266 L C -0.101 176.849 176.870 0.134 0.000 1.073 266 L CA 2.005 56.965 54.840 0.200 0.000 0.745 266 L CB -2.345 39.837 42.059 0.204 0.000 0.894 266 L HN -0.190 nan 8.230 nan 0.000 0.432 267 P HA -0.268 nan 4.420 nan 0.000 0.216 267 P C 1.601 178.934 177.300 0.056 0.000 1.150 267 P CA 1.737 64.860 63.100 0.038 0.000 0.837 267 P CB -0.139 31.552 31.700 -0.013 0.000 0.786 268 Y N 1.296 121.603 120.300 0.013 0.000 2.114 268 Y HA 0.028 4.576 4.550 -0.004 0.000 0.284 268 Y C 2.745 178.663 175.900 0.030 0.000 1.119 268 Y CA 1.937 60.054 58.100 0.030 0.000 1.108 268 Y CB -1.192 37.327 38.460 0.098 0.000 0.995 268 Y HN -0.067 nan 8.280 nan 0.000 0.491 269 A N 0.520 123.411 122.820 0.118 0.000 1.958 269 A HA -0.230 4.088 4.320 -0.003 0.000 0.221 269 A C 2.420 180.006 177.584 0.005 0.000 1.178 269 A CA 2.159 54.143 52.037 -0.088 0.000 0.642 269 A CB -1.844 16.962 19.000 -0.322 0.000 0.816 269 A HN 0.681 nan 8.150 nan 0.000 0.453 270 G N -0.718 108.099 108.800 0.028 0.000 2.433 270 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.216 270 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.216 270 G C 1.523 176.436 174.900 0.023 0.000 1.186 270 G CA 1.246 46.393 45.100 0.078 0.000 0.779 270 G HN 0.355 nan 8.290 nan 0.000 0.543 271 V N 1.791 121.624 119.914 -0.136 0.000 2.324 271 V HA -0.201 3.917 4.120 -0.003 0.000 0.250 271 V C 3.342 179.306 176.094 -0.217 0.000 1.060 271 V CA 2.159 64.309 62.300 -0.251 0.000 1.042 271 V CB -1.006 30.514 31.823 -0.506 0.000 0.650 271 V HN 0.499 nan 8.190 nan 0.000 0.450 272 A N -0.481 122.102 122.820 -0.395 0.000 1.858 272 A HA -0.248 4.070 4.320 -0.003 0.000 0.216 272 A C 2.121 179.443 177.584 -0.437 0.000 1.190 272 A CA 2.086 53.741 52.037 -0.636 0.000 0.617 272 A CB -0.770 17.671 19.000 -0.932 0.000 0.827 272 A HN 0.492 nan 8.150 nan 0.000 0.443 273 F N -0.782 119.003 119.950 -0.275 0.000 2.126 273 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 273 F C 2.076 177.802 175.800 -0.123 0.000 1.096 273 F CA 1.647 59.441 58.000 -0.342 0.000 1.255 273 F CB -0.694 38.050 39.000 -0.428 0.000 0.997 273 F HN 0.417 nan 8.300 nan 0.000 0.479 274 Y N 0.892 121.098 120.300 -0.157 0.000 1.993 274 Y HA -0.335 4.213 4.550 -0.003 0.000 0.267 274 Y C 2.346 178.115 175.900 -0.217 0.000 1.155 274 Y CA 2.416 60.401 58.100 -0.191 0.000 1.105 274 Y CB -0.978 37.405 38.460 -0.128 0.000 0.960 274 Y HN 0.108 nan 8.280 nan 0.000 0.486 275 I N -0.643 119.823 120.570 -0.173 0.000 2.113 275 I HA -0.417 3.751 4.170 -0.003 0.000 0.242 275 I C 2.359 178.310 176.117 -0.278 0.000 1.057 275 I CA 2.031 63.124 61.300 -0.344 0.000 1.314 275 I CB -0.804 36.942 38.000 -0.424 0.000 1.022 275 I HN 0.342 nan 8.210 nan 0.000 0.408 276 F N 2.069 121.771 119.950 -0.414 0.000 2.115 276 F HA -0.302 4.223 4.527 -0.004 0.000 0.300 276 F C 2.609 178.181 175.800 -0.381 0.000 1.092 276 F CA 2.134 59.927 58.000 -0.345 0.000 1.245 276 F CB -0.776 37.971 39.000 -0.421 0.000 0.995 276 F HN 0.204 nan 8.300 nan 0.000 0.481 277 T N -3.379 110.812 114.554 -0.604 0.000 3.163 277 T HA 0.130 4.478 4.350 -0.003 0.000 0.252 277 T C -0.121 174.202 174.700 -0.628 0.000 1.056 277 T CA 0.261 61.960 62.100 -0.668 0.000 0.947 277 T CB -0.668 67.798 68.868 -0.670 0.000 1.016 277 T HN 0.429 nan 8.240 nan 0.000 0.554 278 H N 0.477 119.220 119.070 -0.546 0.000 3.237 278 H HA 0.329 4.883 4.556 -0.003 0.000 0.224 278 H C -0.413 174.799 175.328 -0.193 0.000 1.370 278 H CA -0.832 54.960 56.048 -0.427 0.000 1.112 278 H CB -0.071 29.253 29.762 -0.729 0.000 2.482 278 H HN 0.414 nan 8.280 nan 0.000 0.561 279 Q N -0.019 119.732 119.800 -0.083 0.000 2.395 279 Q HA 0.322 4.660 4.340 -0.003 0.000 0.271 279 Q C 1.147 177.217 176.000 0.116 0.000 1.026 279 Q CA 0.967 56.785 55.803 0.025 0.000 0.900 279 Q CB 0.733 29.428 28.738 -0.072 0.000 1.266 279 Q HN 0.663 nan 8.270 nan 0.000 0.430 280 G N 0.848 109.779 108.800 0.218 0.000 2.245 280 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.264 280 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.264 280 G C 0.413 175.442 174.900 0.214 0.000 0.985 280 G CA 0.452 45.690 45.100 0.231 0.000 0.625 280 G HN 0.814 nan 8.290 nan 0.000 0.536 281 S N -0.375 115.500 115.700 0.291 0.000 2.634 281 S HA 0.446 4.914 4.470 -0.003 0.000 0.254 281 S C 0.001 174.696 174.600 0.158 0.000 1.299 281 S CA 0.321 58.667 58.200 0.243 0.000 0.974 281 S CB 1.320 64.709 63.200 0.314 0.000 1.001 281 S HN 0.215 nan 8.310 nan 0.000 0.584 282 D N 1.193 121.663 120.400 0.116 0.000 2.499 282 D HA 0.403 5.041 4.640 -0.003 0.000 0.225 282 D C -1.149 175.158 176.300 0.011 0.000 1.124 282 D CA -0.526 53.457 54.000 -0.029 0.000 0.938 282 D CB -0.675 40.107 40.800 -0.031 0.000 1.014 282 D HN 0.437 nan 8.370 nan 0.000 0.517 283 F N 0.007 119.976 119.950 0.030 0.000 2.546 283 F HA 0.818 5.343 4.527 -0.003 0.000 0.320 283 F C 0.542 176.398 175.800 0.093 0.000 1.076 283 F CA -1.358 56.599 58.000 -0.070 0.000 0.928 283 F CB 0.863 39.765 39.000 -0.164 0.000 1.189 283 F HN 0.052 nan 8.300 nan 0.000 0.465 284 G N 0.458 109.395 108.800 0.229 0.000 2.557 284 G HA2 0.525 4.483 3.960 -0.003 0.000 0.302 284 G HA3 0.525 4.483 3.960 -0.003 0.000 0.302 284 G C -2.094 173.021 174.900 0.358 0.000 1.311 284 G CA -1.694 43.539 45.100 0.223 0.000 1.030 284 G HN 0.491 nan 8.290 nan 0.000 0.509 285 P HA -0.058 nan 4.420 nan 0.000 0.215 285 P C 1.871 179.284 177.300 0.187 0.000 1.157 285 P CA 0.780 64.011 63.100 0.219 0.000 0.859 285 P CB 0.264 32.026 31.700 0.103 0.000 0.786 286 I N -1.094 119.553 120.570 0.128 0.000 2.454 286 I HA -0.217 3.951 4.170 -0.003 0.000 0.254 286 I C 2.347 178.558 176.117 0.157 0.000 1.156 286 I CA 0.986 62.328 61.300 0.070 0.000 1.433 286 I CB -0.912 37.101 38.000 0.021 0.000 1.082 286 I HN -0.215 nan 8.210 nan 0.000 0.432 287 F N 0.297 120.314 119.950 0.112 0.000 2.225 287 F HA -0.316 4.209 4.527 -0.004 0.000 0.302 287 F C 2.189 178.061 175.800 0.120 0.000 1.068 287 F CA 1.921 59.990 58.000 0.116 0.000 1.327 287 F CB -0.084 39.036 39.000 0.200 0.000 1.043 287 F HN 0.151 nan 8.300 nan 0.000 0.506 288 M N -1.533 118.122 119.600 0.091 0.000 2.470 288 M HA 0.110 4.588 4.480 -0.003 0.000 0.262 288 M C 1.797 178.185 176.300 0.147 0.000 1.211 288 M CA 1.047 56.371 55.300 0.040 0.000 1.125 288 M CB -0.600 32.147 32.600 0.245 0.000 1.480 288 M HN -0.101 nan 8.290 nan 0.000 0.541 289 T N 1.376 116.015 114.554 0.141 0.000 2.653 289 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 289 T C 1.765 176.543 174.700 0.129 0.000 1.035 289 T CA 2.315 64.495 62.100 0.133 0.000 1.154 289 T CB -0.515 68.310 68.868 -0.072 0.000 0.862 289 T HN 0.415 nan 8.240 nan 0.000 0.441 290 I N 1.675 122.258 120.570 0.022 0.000 2.113 290 I HA -0.121 4.047 4.170 -0.003 0.000 0.238 290 I C -0.281 175.890 176.117 0.090 0.000 1.070 290 I CA 1.236 62.537 61.300 0.000 0.000 1.332 290 I CB -1.473 36.486 38.000 -0.068 0.000 1.044 290 I HN 0.222 nan 8.210 nan 0.000 0.402 291 P HA -0.145 nan 4.420 nan 0.000 0.218 291 P C 1.351 178.805 177.300 0.257 0.000 1.149 291 P CA 1.885 65.083 63.100 0.163 0.000 0.817 291 P CB 0.052 31.808 31.700 0.092 0.000 0.785 292 A N -0.738 122.269 122.820 0.311 0.000 1.898 292 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 292 A C 2.041 179.656 177.584 0.051 0.000 1.181 292 A CA 1.177 53.356 52.037 0.237 0.000 0.620 292 A CB -1.589 17.653 19.000 0.404 0.000 0.819 292 A HN 0.060 nan 8.150 nan 0.000 0.442 293 F N -1.614 118.339 119.950 0.006 0.000 2.270 293 F HA 0.052 4.577 4.527 -0.003 0.000 0.295 293 F C 1.910 177.726 175.800 0.027 0.000 1.087 293 F CA 0.943 58.947 58.000 0.006 0.000 1.365 293 F CB -0.448 38.515 39.000 -0.062 0.000 1.056 293 F HN 0.371 nan 8.300 nan 0.000 0.506 294 F N 1.169 121.131 119.950 0.020 0.000 2.095 294 F HA -0.188 4.337 4.527 -0.004 0.000 0.298 294 F C 2.305 178.032 175.800 -0.121 0.000 1.104 294 F CA 1.409 59.383 58.000 -0.042 0.000 1.232 294 F CB -0.956 37.979 39.000 -0.109 0.000 0.987 294 F HN -0.093 nan 8.300 nan 0.000 0.475 295 A N 0.697 123.230 122.820 -0.479 0.000 2.009 295 A HA -0.305 4.013 4.320 -0.003 0.000 0.222 295 A C 2.129 179.215 177.584 -0.830 0.000 1.175 295 A CA 2.127 53.589 52.037 -0.958 0.000 0.651 295 A CB -0.981 17.420 19.000 -0.998 0.000 0.815 295 A HN 0.584 nan 8.150 nan 0.000 0.459 296 K N -0.107 120.041 120.400 -0.420 0.000 2.585 296 K HA -0.068 4.250 4.320 -0.003 0.000 0.194 296 K C 1.546 178.122 176.600 -0.040 0.000 1.037 296 K CA 1.235 57.431 56.287 -0.152 0.000 0.964 296 K CB -0.379 31.976 32.500 -0.242 0.000 0.787 296 K HN 0.798 nan 8.250 nan 0.000 0.488 297 T N -2.021 112.393 114.554 -0.233 0.000 3.085 297 T HA -0.083 4.265 4.350 -0.003 0.000 0.263 297 T C 1.911 176.638 174.700 0.045 0.000 1.127 297 T CA 0.873 62.911 62.100 -0.103 0.000 1.103 297 T CB -0.134 68.603 68.868 -0.218 0.000 0.921 297 T HN 0.177 nan 8.240 nan 0.000 0.510 298 S N 1.967 117.656 115.700 -0.019 0.000 2.465 298 S HA 0.052 4.520 4.470 -0.003 0.000 0.241 298 S C 2.108 176.669 174.600 -0.065 0.000 1.000 298 S CA 0.594 58.867 58.200 0.122 0.000 0.964 298 S CB -0.706 62.608 63.200 0.190 0.000 0.763 298 S HN 0.706 nan 8.310 nan 0.000 0.512 299 A N -0.014 122.782 122.820 -0.040 0.000 2.238 299 A HA 0.549 4.867 4.320 -0.003 0.000 0.208 299 A C 1.792 179.289 177.584 -0.144 0.000 1.177 299 A CA 0.624 52.568 52.037 -0.156 0.000 0.804 299 A CB -0.150 18.627 19.000 -0.372 0.000 0.823 299 A HN 0.689 nan 8.150 nan 0.000 0.482 300 V N -1.844 118.005 119.914 -0.109 0.000 3.180 300 V HA 0.028 4.146 4.120 -0.003 0.000 0.246 300 V C 1.713 177.776 176.094 -0.052 0.000 1.545 300 V CA 0.870 63.127 62.300 -0.072 0.000 1.138 300 V CB -0.655 31.162 31.823 -0.009 0.000 0.978 300 V HN 0.652 nan 8.190 nan 0.000 0.437 301 Y N 1.212 121.502 120.300 -0.017 0.000 2.256 301 Y HA -0.108 4.439 4.550 -0.003 0.000 0.288 301 Y C 1.882 177.797 175.900 0.024 0.000 1.155 301 Y CA 2.200 60.301 58.100 0.001 0.000 1.203 301 Y CB -1.355 37.096 38.460 -0.015 0.000 0.980 301 Y HN 0.372 nan 8.280 nan 0.000 0.530 302 N N 1.627 119.989 118.700 -0.564 0.000 2.021 302 N HA -0.148 4.590 4.740 -0.003 0.000 0.198 302 N C -0.824 174.653 175.510 -0.055 0.000 1.041 302 N CA 2.636 55.506 53.050 -0.300 0.000 0.862 302 N CB -1.416 36.828 38.487 -0.405 0.000 1.048 302 N HN 0.309 nan 8.380 nan 0.000 0.427 303 P HA -0.105 nan 4.420 nan 0.000 0.216 303 P C 1.298 178.682 177.300 0.141 0.000 1.150 303 P CA 0.812 63.962 63.100 0.083 0.000 0.837 303 P CB 0.100 31.835 31.700 0.057 0.000 0.786 304 V N -0.134 119.844 119.914 0.107 0.000 2.255 304 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 304 V C 2.356 178.531 176.094 0.136 0.000 1.051 304 V CA 1.757 64.126 62.300 0.116 0.000 1.018 304 V CB -1.225 30.669 31.823 0.117 0.000 0.641 304 V HN 0.068 nan 8.190 nan 0.000 0.445 305 I N -1.017 119.648 120.570 0.160 0.000 2.194 305 I HA -0.308 3.860 4.170 -0.003 0.000 0.246 305 I C 2.502 178.729 176.117 0.184 0.000 1.093 305 I CA 2.137 63.532 61.300 0.158 0.000 1.355 305 I CB -0.590 37.513 38.000 0.171 0.000 1.046 305 I HN 0.341 nan 8.210 nan 0.000 0.413 306 Y N 1.774 122.078 120.300 0.006 0.000 2.097 306 Y HA -0.212 4.336 4.550 -0.003 0.000 0.282 306 Y C 2.381 178.308 175.900 0.044 0.000 1.152 306 Y CA 1.407 59.484 58.100 -0.038 0.000 1.136 306 Y CB -0.476 37.885 38.460 -0.164 0.000 0.975 306 Y HN 0.040 nan 8.280 nan 0.000 0.498 307 I N -0.579 120.051 120.570 0.100 0.000 2.546 307 I HA -0.285 3.883 4.170 -0.003 0.000 0.255 307 I C 1.827 177.968 176.117 0.041 0.000 1.163 307 I CA 0.713 62.046 61.300 0.054 0.000 1.457 307 I CB -0.255 37.798 38.000 0.088 0.000 1.092 307 I HN 0.233 nan 8.210 nan 0.000 0.434 308 M N -0.601 119.039 119.600 0.066 0.000 2.394 308 M HA 0.039 4.517 4.480 -0.003 0.000 0.266 308 M C 1.804 178.136 176.300 0.052 0.000 1.098 308 M CA 1.477 56.809 55.300 0.054 0.000 1.149 308 M CB -0.556 32.083 32.600 0.064 0.000 1.369 308 M HN 0.203 nan 8.290 nan 0.000 0.450 309 M N -0.945 118.699 119.600 0.073 0.000 2.405 309 M HA 0.177 4.655 4.480 -0.003 0.000 0.292 309 M C 0.166 176.511 176.300 0.076 0.000 1.111 309 M CA 0.028 55.371 55.300 0.073 0.000 0.979 309 M CB 0.372 33.024 32.600 0.087 0.000 1.426 309 M HN 0.061 nan 8.290 nan 0.000 0.509 310 N N 1.476 120.209 118.700 0.055 0.000 2.716 310 N HA 0.151 4.889 4.740 -0.003 0.000 0.253 310 N C 0.226 175.738 175.510 0.004 0.000 1.170 310 N CA 0.076 53.153 53.050 0.045 0.000 0.807 310 N CB 1.038 39.558 38.487 0.054 0.000 1.183 310 N HN 0.150 nan 8.380 nan 0.000 0.524 311 K N 1.185 121.590 120.400 0.008 0.000 2.228 311 K HA -0.220 4.098 4.320 -0.003 0.000 0.205 311 K C 1.624 178.203 176.600 -0.034 0.000 1.045 311 K CA 1.565 57.845 56.287 -0.013 0.000 0.931 311 K CB 0.316 32.814 32.500 -0.004 0.000 0.727 311 K HN 0.549 nan 8.250 nan 0.000 0.458 312 Q N -0.653 119.136 119.800 -0.018 0.000 2.020 312 Q HA -0.160 4.178 4.340 -0.003 0.000 0.198 312 Q C 1.931 177.875 176.000 -0.092 0.000 0.974 312 Q CA 1.312 57.093 55.803 -0.038 0.000 0.829 312 Q CB -0.162 28.580 28.738 0.006 0.000 0.894 312 Q HN 0.312 nan 8.270 nan 0.000 0.433 313 F N 1.366 121.169 119.950 -0.246 0.000 2.102 313 F HA -0.149 4.376 4.527 -0.004 0.000 0.298 313 F C 2.529 178.138 175.800 -0.318 0.000 1.105 313 F CA 1.859 59.639 58.000 -0.367 0.000 1.239 313 F CB -0.288 38.275 39.000 -0.728 0.000 0.991 313 F HN 0.017 nan 8.300 nan 0.000 0.474 314 R N 0.573 120.968 120.500 -0.174 0.000 2.132 314 R HA -0.282 4.056 4.340 -0.003 0.000 0.233 314 R C 2.050 178.203 176.300 -0.245 0.000 1.125 314 R CA 2.612 58.600 56.100 -0.186 0.000 0.914 314 R CB -0.929 29.320 30.300 -0.085 0.000 0.845 314 R HN 0.422 nan 8.270 nan 0.000 0.431 315 N N -0.715 117.874 118.700 -0.186 0.000 2.192 315 N HA -0.221 4.517 4.740 -0.003 0.000 0.188 315 N C 1.869 177.231 175.510 -0.247 0.000 1.013 315 N CA 1.289 54.238 53.050 -0.169 0.000 0.863 315 N CB -0.202 38.215 38.487 -0.117 0.000 0.990 315 N HN 0.330 nan 8.380 nan 0.000 0.430 316 C N 0.586 119.641 119.300 -0.409 0.000 2.440 316 C HA -0.032 4.426 4.460 -0.003 0.000 0.278 316 C C 2.751 177.432 174.990 -0.515 0.000 1.295 316 C CA 0.385 59.014 59.018 -0.650 0.000 1.738 316 C CB -0.812 26.324 27.740 -1.006 0.000 1.987 316 C HN 0.537 nan 8.230 nan 0.000 0.492 317 M N 0.424 119.688 119.600 -0.560 0.000 2.099 317 M HA -0.104 4.374 4.480 -0.003 0.000 0.262 317 M C 1.955 178.139 176.300 -0.193 0.000 1.067 317 M CA 2.060 57.126 55.300 -0.389 0.000 1.124 317 M CB -0.268 32.087 32.600 -0.408 0.000 1.353 317 M HN 0.210 nan 8.290 nan 0.000 0.410 318 V N 0.674 120.482 119.914 -0.176 0.000 2.490 318 V HA -0.224 3.894 4.120 -0.003 0.000 0.250 318 V C 2.298 178.350 176.094 -0.070 0.000 1.061 318 V CA 2.166 64.404 62.300 -0.103 0.000 1.064 318 V CB -1.395 30.374 31.823 -0.090 0.000 0.670 318 V HN 0.587 nan 8.190 nan 0.000 0.461 319 T N -0.250 114.261 114.554 -0.072 0.000 2.701 319 T HA -0.174 4.174 4.350 -0.003 0.000 0.263 319 T C 2.037 176.759 174.700 0.036 0.000 1.040 319 T CA 2.156 64.256 62.100 -0.001 0.000 1.147 319 T CB -0.375 68.525 68.868 0.054 0.000 0.865 319 T HN 0.540 nan 8.240 nan 0.000 0.426 320 T N 2.596 117.197 114.554 0.078 0.000 2.684 320 T HA 0.019 4.367 4.350 -0.003 0.000 0.267 320 T C 1.993 176.695 174.700 0.004 0.000 1.036 320 T CA 0.877 63.026 62.100 0.081 0.000 1.148 320 T CB -0.535 68.416 68.868 0.137 0.000 0.863 320 T HN 0.205 nan 8.240 nan 0.000 0.436 321 L N 0.330 121.533 121.223 -0.034 0.000 2.127 321 L HA -0.117 4.221 4.340 -0.003 0.000 0.211 321 L C 2.012 178.859 176.870 -0.037 0.000 1.089 321 L CA 0.847 55.656 54.840 -0.052 0.000 0.757 321 L CB -0.414 41.609 42.059 -0.061 0.000 0.899 321 L HN 0.384 nan 8.230 nan 0.000 0.434 322 C N -1.173 118.111 119.300 -0.026 0.000 2.693 322 C HA 0.112 4.570 4.460 -0.003 0.000 0.286 322 C C 1.981 176.964 174.990 -0.011 0.000 1.277 322 C CA -0.554 58.453 59.018 -0.019 0.000 1.705 322 C CB -1.677 26.052 27.740 -0.019 0.000 1.879 322 C HN 0.885 nan 8.230 nan 0.000 0.607 323 C N -1.258 118.038 119.300 -0.007 0.000 4.181 323 C HA -0.168 4.290 4.460 -0.003 0.000 0.289 323 C C 1.401 176.391 174.990 0.001 0.000 1.568 323 C CA 0.801 59.820 59.018 0.001 0.000 2.042 323 C CB -2.539 25.198 27.740 -0.004 0.000 1.524 323 C HN 0.746 nan 8.230 nan 0.000 0.767 324 G N -0.305 108.496 108.800 0.001 0.000 3.128 324 G HA2 0.538 4.496 3.960 -0.003 0.000 0.158 324 G HA3 0.538 4.496 3.960 -0.003 0.000 0.158 324 G C -0.007 174.896 174.900 0.005 0.000 1.289 324 G CA 0.804 45.904 45.100 0.000 0.000 0.829 324 G HN 0.704 nan 8.290 nan 0.000 0.618 325 K N -1.774 118.626 120.400 -0.000 0.000 2.082 325 K HA 0.262 4.580 4.320 -0.003 0.000 0.249 325 K C -1.027 175.566 176.600 -0.011 0.000 0.674 325 K CA -0.198 56.088 56.287 -0.002 0.000 0.532 325 K CB 0.273 32.772 32.500 -0.001 0.000 1.458 325 K HN 0.124 nan 8.250 nan 0.000 0.405 326 N N 1.741 120.434 118.700 -0.012 0.000 2.667 326 N HA -0.088 4.650 4.740 -0.003 0.000 0.263 326 N C -2.421 173.075 175.510 -0.023 0.000 1.038 326 N CA 0.657 53.698 53.050 -0.016 0.000 0.749 326 N CB -0.188 38.291 38.487 -0.013 0.000 0.892 326 N HN 0.295 nan 8.380 nan 0.000 0.546 327 P HA 0.107 nan 4.420 nan 0.000 0.214 327 P C 0.902 178.180 177.300 -0.037 0.000 1.807 327 P CA -0.435 62.640 63.100 -0.042 0.000 0.921 327 P CB -0.339 31.325 31.700 -0.059 0.000 1.835 328 L N -1.200 120.006 121.223 -0.028 0.000 4.759 328 L HA -0.231 4.107 4.340 -0.003 0.000 0.573 328 L C 0.921 177.778 176.870 -0.021 0.000 0.852 328 L CA 1.166 55.993 54.840 -0.022 0.000 0.884 328 L CB -2.708 39.339 42.059 -0.020 0.000 1.903 328 L HN 0.210 nan 8.230 nan 0.000 0.946 329 G N -0.997 107.789 108.800 -0.023 0.000 2.563 329 G HA2 0.403 4.361 3.960 -0.003 0.000 0.283 329 G HA3 0.403 4.361 3.960 -0.003 0.000 0.283 329 G C -0.137 174.755 174.900 -0.013 0.000 1.309 329 G CA -0.218 44.870 45.100 -0.020 0.000 1.022 329 G HN 0.250 nan 8.290 nan 0.000 0.501 335 T N 2.491 117.044 114.554 -0.000 0.000 2.726 335 T HA 0.532 4.880 4.350 -0.003 0.000 0.294 335 T C 0.592 175.291 174.700 -0.002 0.000 1.013 335 T CA 0.372 62.473 62.100 0.002 0.000 0.996 335 T CB 0.765 69.638 68.868 0.007 0.000 1.016 335 T HN 0.370 nan 8.240 nan 0.000 0.529 336 T N -2.784 111.772 114.554 0.004 0.000 2.841 336 T HA 0.736 5.084 4.350 -0.003 0.000 0.276 336 T C -0.393 174.322 174.700 0.024 0.000 1.003 336 T CA -0.560 61.544 62.100 0.006 0.000 0.995 336 T CB 1.441 70.317 68.868 0.013 0.000 1.260 336 T HN 1.499 nan 8.240 nan 0.000 0.581 337 V N -0.341 119.606 119.914 0.055 0.000 2.859 337 V HA 0.566 4.684 4.120 -0.003 0.000 0.257 337 V C -1.146 175.179 176.094 0.385 0.000 1.691 337 V CA 0.107 62.481 62.300 0.123 0.000 0.901 337 V CB 1.181 33.054 31.823 0.083 0.000 1.246 337 V HN 1.370 nan 8.190 nan 0.000 0.466 338 S N 4.814 120.673 115.700 0.265 0.000 3.930 338 S HA 0.499 4.967 4.470 -0.003 0.000 0.291 338 S C 0.061 174.559 174.600 -0.170 0.000 1.078 338 S CA 0.074 58.294 58.200 0.034 0.000 1.259 338 S CB 1.426 64.656 63.200 0.049 0.000 1.724 338 S HN 0.959 nan 8.310 nan 0.000 0.513 339 K N 0.015 120.302 120.400 -0.189 0.000 2.602 339 K HA 0.304 4.622 4.320 -0.003 0.000 0.245 339 K C 1.822 178.377 176.600 -0.075 0.000 1.288 339 K CA 0.787 56.992 56.287 -0.137 0.000 0.782 339 K CB -0.439 31.957 32.500 -0.172 0.000 1.694 339 K HN 0.421 nan 8.250 nan 0.000 0.384 340 T N 1.248 115.763 114.554 -0.065 0.000 2.937 340 T HA -0.046 4.302 4.350 -0.003 0.000 0.260 340 T C 0.771 175.455 174.700 -0.027 0.000 1.051 340 T CA 1.210 63.287 62.100 -0.040 0.000 1.141 340 T CB -0.210 68.638 68.868 -0.033 0.000 0.879 340 T HN 0.480 nan 8.240 nan 0.000 0.459 341 E N 0.635 120.819 120.200 -0.026 0.000 4.520 341 E HA -0.008 4.340 4.350 -0.003 0.000 0.569 341 E C 0.669 177.265 176.600 -0.007 0.000 1.225 341 E CA 0.433 56.826 56.400 -0.012 0.000 3.810 341 E CB -0.667 29.031 29.700 -0.004 0.000 1.842 341 E HN 0.032 nan 8.360 nan 0.000 0.397 342 T N -0.443 114.112 114.554 0.002 0.000 3.855 342 T HA 0.147 4.494 4.350 -0.003 0.000 0.306 342 T C 0.090 174.797 174.700 0.011 0.000 1.575 342 T CA -0.083 62.020 62.100 0.004 0.000 1.214 342 T CB -0.827 68.044 68.868 0.005 0.000 1.262 342 T HN 0.369 nan 8.240 nan 0.000 0.883 343 S N 3.102 118.807 115.700 0.008 0.000 2.618 343 S HA 0.172 4.640 4.470 -0.003 0.000 0.242 343 S C 0.919 175.525 174.600 0.009 0.000 0.972 343 S CA -0.708 57.501 58.200 0.016 0.000 1.004 343 S CB -0.120 63.084 63.200 0.006 0.000 0.778 343 S HN 0.698 nan 8.310 nan 0.000 0.459 344 Q N 1.115 120.918 119.800 0.006 0.000 2.584 344 Q HA 0.255 4.593 4.340 -0.003 0.000 0.218 344 Q C 0.810 176.814 176.000 0.007 0.000 1.079 344 Q CA -0.257 55.548 55.803 0.004 0.000 1.008 344 Q CB 0.014 28.753 28.738 0.002 0.000 1.267 344 Q HN 0.277 nan 8.270 nan 0.000 0.586 345 V N -4.195 115.722 119.914 0.005 0.000 3.211 345 V HA 0.870 4.988 4.120 -0.003 0.000 0.319 345 V C -0.008 176.089 176.094 0.004 0.000 1.096 345 V CA -0.320 61.984 62.300 0.006 0.000 1.029 345 V CB 1.288 33.115 31.823 0.006 0.000 1.137 345 V HN 0.900 nan 8.190 nan 0.000 0.453 346 A N 0.763 123.585 122.820 0.004 0.000 3.019 346 A HA 0.613 4.931 4.320 -0.003 0.000 0.202 346 A C -1.349 176.235 177.584 -0.000 0.000 0.924 346 A CA -0.480 51.558 52.037 0.002 0.000 1.156 346 A CB -1.526 17.475 19.000 0.002 0.000 1.265 346 A HN 0.904 nan 8.150 nan 0.000 0.526 347 P HA 0.735 nan 4.420 nan 0.000 0.339 347 P C 0.452 177.749 177.300 -0.004 0.000 1.413 347 P CA 0.507 63.605 63.100 -0.004 0.000 0.833 347 P CB 0.351 32.049 31.700 -0.003 0.000 2.004 348 A N 0.000 122.817 122.820 -0.005 0.000 2.254 348 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 348 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 348 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486