REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hpy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNPLGD DEASTTVSKT ETSQVAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 N N 0.457 119.201 118.700 0.073 0.000 2.216 2 N HA 0.036 4.774 4.740 -0.003 0.000 0.183 2 N C 0.895 176.389 175.510 -0.026 0.000 1.017 2 N CA 1.308 54.383 53.050 0.043 0.000 0.861 2 N CB 0.581 39.148 38.487 0.133 0.000 0.986 2 N HN 0.816 nan 8.380 nan 0.000 0.428 3 G N -0.976 107.825 108.800 0.002 0.000 3.016 3 G HA2 0.516 4.474 3.960 -0.003 0.000 0.270 3 G HA3 0.516 4.474 3.960 -0.003 0.000 0.270 3 G C -1.139 173.605 174.900 -0.261 0.000 1.352 3 G CA -0.238 44.708 45.100 -0.257 0.000 1.060 3 G HN -0.044 nan 8.290 nan 0.000 0.538 4 T N 0.626 114.941 114.554 -0.398 0.000 2.892 4 T HA 0.368 4.716 4.350 -0.003 0.000 0.311 4 T C -0.400 174.194 174.700 -0.177 0.000 1.033 4 T CA -0.372 61.639 62.100 -0.147 0.000 0.991 4 T CB 1.325 70.209 68.868 0.026 0.000 0.981 4 T HN 0.567 nan 8.240 nan 0.000 0.457 5 E N 2.625 122.782 120.200 -0.073 0.000 2.283 5 E HA 0.579 4.927 4.350 -0.003 0.000 0.278 5 E C 0.179 176.597 176.600 -0.303 0.000 1.027 5 E CA -0.569 55.820 56.400 -0.018 0.000 0.843 5 E CB 0.757 30.585 29.700 0.213 0.000 1.062 5 E HN 0.705 nan 8.360 nan 0.000 0.401 6 G N 2.804 111.031 108.800 -0.955 0.000 2.932 6 G HA2 0.356 4.314 3.960 -0.003 0.000 0.283 6 G HA3 0.356 4.314 3.960 -0.003 0.000 0.283 6 G C -2.014 172.432 174.900 -0.757 0.000 1.336 6 G CA -1.066 43.189 45.100 -1.409 0.000 1.056 6 G HN 0.545 nan 8.290 nan 0.000 0.522 7 P HA 0.025 nan 4.420 nan 0.000 0.245 7 P C 0.427 177.633 177.300 -0.156 0.000 1.206 7 P CA 0.771 63.762 63.100 -0.182 0.000 0.781 7 P CB 0.581 32.256 31.700 -0.041 0.000 0.994 8 N N -1.577 117.034 118.700 -0.147 0.000 2.193 8 N HA 0.133 4.871 4.740 -0.003 0.000 0.210 8 N C -0.026 175.655 175.510 0.287 0.000 1.215 8 N CA -0.160 52.994 53.050 0.173 0.000 0.901 8 N CB 0.725 39.534 38.487 0.536 0.000 1.060 8 N HN 0.010 nan 8.380 nan 0.000 0.508 9 F N -2.027 117.993 119.950 0.116 0.000 3.049 9 F HA 0.523 5.048 4.527 -0.003 0.000 0.329 9 F C -1.671 174.198 175.800 0.115 0.000 1.208 9 F CA -1.177 56.851 58.000 0.048 0.000 0.956 9 F CB 1.057 40.009 39.000 -0.079 0.000 1.469 9 F HN -0.255 nan 8.300 nan 0.000 0.516 10 Y N 1.282 121.713 120.300 0.218 0.000 2.323 10 Y HA 0.550 5.098 4.550 -0.003 0.000 0.333 10 Y C -1.791 174.179 175.900 0.117 0.000 1.173 10 Y CA -1.049 57.123 58.100 0.122 0.000 1.342 10 Y CB 0.991 39.462 38.460 0.019 0.000 1.168 10 Y HN 0.618 nan 8.280 nan 0.000 0.464 11 V N 7.797 127.676 119.914 -0.058 0.000 2.470 11 V HA 0.224 4.342 4.120 -0.003 0.000 0.276 11 V C -1.768 174.181 176.094 -0.242 0.000 1.040 11 V CA -1.303 60.954 62.300 -0.071 0.000 1.008 11 V CB 0.966 32.825 31.823 0.060 0.000 0.990 11 V HN 0.612 nan 8.190 nan 0.000 0.477 12 P HA 0.175 nan 4.420 nan 0.000 0.225 12 P C -0.791 176.501 177.300 -0.013 0.000 1.768 12 P CA 0.259 63.235 63.100 -0.205 0.000 0.943 12 P CB -0.379 31.213 31.700 -0.180 0.000 1.936 13 F N 0.034 119.882 119.950 -0.170 0.000 2.596 13 F HA 0.358 4.883 4.527 -0.003 0.000 0.311 13 F C -0.218 175.544 175.800 -0.064 0.000 1.116 13 F CA -0.760 57.206 58.000 -0.057 0.000 0.957 13 F CB 2.121 41.165 39.000 0.072 0.000 1.250 13 F HN -0.243 nan 8.300 nan 0.000 0.444 14 S N 2.925 118.345 115.700 -0.466 0.000 2.565 14 S HA 0.157 4.626 4.470 -0.003 0.000 0.276 14 S C 0.296 174.822 174.600 -0.123 0.000 1.326 14 S CA -0.229 57.815 58.200 -0.260 0.000 1.045 14 S CB 0.420 63.444 63.200 -0.295 0.000 0.918 14 S HN 0.689 nan 8.310 nan 0.000 0.505 15 N N 2.694 121.372 118.700 -0.038 0.000 2.320 15 N HA 0.142 4.880 4.740 -0.003 0.000 0.237 15 N C 1.215 176.711 175.510 -0.024 0.000 1.129 15 N CA -0.068 52.981 53.050 -0.002 0.000 0.854 15 N CB -0.046 38.445 38.487 0.006 0.000 1.083 15 N HN 0.731 nan 8.380 nan 0.000 0.504 16 K N -0.728 119.643 120.400 -0.049 0.000 2.063 16 K HA -0.114 4.204 4.320 -0.003 0.000 0.208 16 K C 1.181 177.766 176.600 -0.025 0.000 1.048 16 K CA 1.789 58.052 56.287 -0.040 0.000 0.928 16 K CB -0.054 32.410 32.500 -0.059 0.000 0.713 16 K HN 0.280 nan 8.250 nan 0.000 0.442 17 T N -3.082 111.462 114.554 -0.017 0.000 3.144 17 T HA 0.186 4.534 4.350 -0.003 0.000 0.249 17 T C 1.099 175.786 174.700 -0.022 0.000 1.089 17 T CA 0.331 62.428 62.100 -0.006 0.000 0.989 17 T CB 0.176 69.058 68.868 0.024 0.000 0.992 17 T HN 0.385 nan 8.240 nan 0.000 0.540 18 G N 0.679 109.460 108.800 -0.032 0.000 2.258 18 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.274 18 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.274 18 G C 0.679 175.512 174.900 -0.112 0.000 1.021 18 G CA 0.378 45.445 45.100 -0.055 0.000 0.798 18 G HN 0.719 nan 8.290 nan 0.000 0.507 19 V N -0.403 119.416 119.914 -0.159 0.000 3.647 19 V HA 0.300 4.418 4.120 -0.003 0.000 0.279 19 V C 1.389 177.011 176.094 -0.787 0.000 1.314 19 V CA 0.604 62.699 62.300 -0.342 0.000 1.125 19 V CB 0.446 32.121 31.823 -0.248 0.000 0.907 19 V HN 0.254 nan 8.190 nan 0.000 0.434 20 V N 2.263 121.850 119.914 -0.544 0.000 2.614 20 V HA 0.409 4.527 4.120 -0.003 0.000 0.291 20 V C 0.288 176.183 176.094 -0.333 0.000 1.049 20 V CA 0.045 62.005 62.300 -0.566 0.000 1.038 20 V CB 1.077 32.863 31.823 -0.061 0.000 0.980 20 V HN 0.455 nan 8.190 nan 0.000 0.481 21 R N 2.303 122.674 120.500 -0.215 0.000 2.698 21 R HA 0.396 4.734 4.340 -0.003 0.000 0.275 21 R C -0.550 175.585 176.300 -0.274 0.000 1.001 21 R CA -0.685 55.312 56.100 -0.170 0.000 0.896 21 R CB 1.929 32.132 30.300 -0.162 0.000 1.218 21 R HN 0.680 nan 8.270 nan 0.000 0.462 22 S N 2.774 118.235 115.700 -0.398 0.000 2.702 22 S HA -0.002 4.466 4.470 -0.003 0.000 0.314 22 S C -1.261 173.035 174.600 -0.506 0.000 1.244 22 S CA -0.799 56.953 58.200 -0.747 0.000 1.058 22 S CB 0.446 63.469 63.200 -0.295 0.000 0.783 22 S HN 0.431 nan 8.310 nan 0.000 0.503 23 P HA 0.059 nan 4.420 nan 0.000 0.247 23 P C 0.215 177.450 177.300 -0.108 0.000 1.225 23 P CA 0.520 63.412 63.100 -0.346 0.000 0.768 23 P CB -0.075 31.367 31.700 -0.429 0.000 1.020 24 F N -0.188 119.813 119.950 0.085 0.000 2.682 24 F HA 0.296 4.821 4.527 -0.003 0.000 0.308 24 F C 1.694 177.633 175.800 0.231 0.000 1.093 24 F CA 0.023 58.164 58.000 0.234 0.000 1.244 24 F CB 0.254 39.341 39.000 0.144 0.000 1.052 24 F HN -0.079 nan 8.300 nan 0.000 0.573 25 E N -0.619 119.674 120.200 0.155 0.000 2.633 25 E HA 0.549 4.897 4.350 -0.003 0.000 0.222 25 E C 0.039 176.309 176.600 -0.551 0.000 0.899 25 E CA 0.035 56.399 56.400 -0.059 0.000 1.292 25 E CB 1.171 30.862 29.700 -0.014 0.000 1.257 25 E HN 0.067 nan 8.360 nan 0.000 0.626 26 A N 1.311 123.590 122.820 -0.902 0.000 2.605 26 A HA 0.525 4.843 4.320 -0.003 0.000 0.294 26 A C -2.976 174.079 177.584 -0.882 0.000 1.062 26 A CA -1.345 50.076 52.037 -1.027 0.000 0.682 26 A CB 0.872 19.603 19.000 -0.450 0.000 1.278 26 A HN -0.210 nan 8.150 nan 0.000 0.410 27 P HA 0.092 nan 4.420 nan 0.000 0.266 27 P C -0.324 176.573 177.300 -0.671 0.000 1.193 27 P CA 0.415 63.121 63.100 -0.657 0.000 0.770 27 P CB 0.428 31.682 31.700 -0.744 0.000 0.836 28 Q N 1.759 121.006 119.800 -0.921 0.000 2.237 28 Q HA 0.094 4.432 4.340 -0.003 0.000 0.252 28 Q C 0.424 175.760 176.000 -1.107 0.000 0.877 28 Q CA -0.083 55.136 55.803 -0.973 0.000 1.011 28 Q CB -0.070 28.296 28.738 -0.620 0.000 1.118 28 Q HN 0.547 nan 8.270 nan 0.000 0.458 29 Y N -0.149 119.721 120.300 -0.716 0.000 2.483 29 Y HA -0.229 4.319 4.550 -0.002 0.000 0.291 29 Y C 1.849 177.513 175.900 -0.394 0.000 1.143 29 Y CA 0.616 58.377 58.100 -0.565 0.000 1.289 29 Y CB -0.827 37.403 38.460 -0.384 0.000 0.983 29 Y HN 0.373 nan 8.280 nan 0.000 0.556 30 Y N -2.835 117.344 120.300 -0.203 0.000 2.578 30 Y HA 0.143 4.690 4.550 -0.004 0.000 0.297 30 Y C 1.451 177.069 175.900 -0.471 0.000 1.176 30 Y CA 0.162 58.101 58.100 -0.268 0.000 1.315 30 Y CB -1.026 37.251 38.460 -0.306 0.000 1.031 30 Y HN 0.072 nan 8.280 nan 0.000 0.524 31 L N 0.060 120.797 121.223 -0.809 0.000 2.354 31 L HA 0.454 4.792 4.340 -0.003 0.000 0.212 31 L C 0.977 177.735 176.870 -0.186 0.000 1.091 31 L CA 0.443 54.930 54.840 -0.588 0.000 0.828 31 L CB 0.029 41.800 42.059 -0.479 0.000 0.973 31 L HN 0.362 nan 8.230 nan 0.000 0.461 32 A N -1.145 121.638 122.820 -0.061 0.000 2.586 32 A HA 0.468 4.786 4.320 -0.003 0.000 0.290 32 A C -1.160 176.436 177.584 0.020 0.000 1.086 32 A CA -0.742 51.288 52.037 -0.011 0.000 0.665 32 A CB 0.862 19.816 19.000 -0.077 0.000 1.279 32 A HN -0.098 nan 8.150 nan 0.000 0.423 33 E N 0.542 120.659 120.200 -0.138 0.000 2.413 33 E HA 0.154 4.502 4.350 -0.003 0.000 0.263 33 E C -1.772 174.697 176.600 -0.218 0.000 1.015 33 E CA -1.554 54.722 56.400 -0.206 0.000 0.916 33 E CB 0.261 29.727 29.700 -0.390 0.000 0.947 33 E HN 0.245 nan 8.360 nan 0.000 0.440 34 P HA -0.137 nan 4.420 nan 0.000 0.220 34 P C 1.311 178.542 177.300 -0.114 0.000 1.148 34 P CA 1.172 64.097 63.100 -0.292 0.000 0.803 34 P CB -0.060 31.268 31.700 -0.621 0.000 0.782 35 W N -0.214 121.066 121.300 -0.033 0.000 2.425 35 W HA -0.048 4.610 4.660 -0.003 0.000 0.277 35 W C 1.187 177.708 176.519 0.004 0.000 1.231 35 W CA 0.521 57.849 57.345 -0.028 0.000 1.248 35 W CB -1.321 28.113 29.460 -0.043 0.000 1.117 35 W HN 0.067 nan 8.180 nan 0.000 0.568 36 Q N 0.076 119.202 119.800 -1.125 0.000 2.167 36 Q HA -0.132 4.206 4.340 -0.003 0.000 0.202 36 Q C 1.991 177.691 176.000 -0.499 0.000 0.970 36 Q CA 1.574 56.670 55.803 -1.178 0.000 0.855 36 Q CB -0.465 27.529 28.738 -1.239 0.000 0.911 36 Q HN 0.280 nan 8.270 nan 0.000 0.438 37 F N -0.060 119.695 119.950 -0.324 0.000 2.367 37 F HA -0.056 4.469 4.527 -0.003 0.000 0.298 37 F C 2.424 178.158 175.800 -0.110 0.000 1.094 37 F CA 0.673 58.574 58.000 -0.166 0.000 1.409 37 F CB 0.028 39.034 39.000 0.010 0.000 1.064 37 F HN -0.086 nan 8.300 nan 0.000 0.528 38 S N -0.236 115.520 115.700 0.093 0.000 2.402 38 S HA -0.159 4.309 4.470 -0.003 0.000 0.229 38 S C 2.135 176.766 174.600 0.053 0.000 1.021 38 S CA 0.898 59.139 58.200 0.067 0.000 0.974 38 S CB -0.195 63.058 63.200 0.088 0.000 0.800 38 S HN 0.186 nan 8.310 nan 0.000 0.484 39 M N 1.407 121.032 119.600 0.041 0.000 2.065 39 M HA -0.034 4.444 4.480 -0.003 0.000 0.259 39 M C 2.116 178.401 176.300 -0.025 0.000 1.071 39 M CA 1.480 56.799 55.300 0.031 0.000 1.109 39 M CB -1.617 30.978 32.600 -0.008 0.000 1.313 39 M HN 0.296 nan 8.290 nan 0.000 0.408 40 L N -0.359 120.767 121.223 -0.162 0.000 2.042 40 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 40 L C 2.727 179.628 176.870 0.051 0.000 1.076 40 L CA 1.293 56.015 54.840 -0.197 0.000 0.749 40 L CB -1.053 40.711 42.059 -0.491 0.000 0.893 40 L HN 0.302 nan 8.230 nan 0.000 0.432 41 A N 0.144 122.987 122.820 0.039 0.000 1.908 41 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 41 A C 2.529 180.192 177.584 0.132 0.000 1.181 41 A CA 2.044 54.127 52.037 0.077 0.000 0.627 41 A CB -0.674 18.341 19.000 0.027 0.000 0.818 41 A HN 0.438 nan 8.150 nan 0.000 0.445 42 A N -1.372 121.523 122.820 0.125 0.000 1.855 42 A HA -0.041 4.278 4.320 -0.003 0.000 0.215 42 A C 2.101 179.840 177.584 0.257 0.000 1.191 42 A CA 1.681 53.819 52.037 0.168 0.000 0.613 42 A CB -1.041 18.030 19.000 0.117 0.000 0.829 42 A HN 0.779 nan 8.150 nan 0.000 0.442 43 Y N 0.603 120.957 120.300 0.090 0.000 2.029 43 Y HA -0.355 4.193 4.550 -0.003 0.000 0.269 43 Y C 2.314 178.275 175.900 0.101 0.000 1.201 43 Y CA 2.501 60.652 58.100 0.086 0.000 1.115 43 Y CB -0.523 37.968 38.460 0.051 0.000 0.945 43 Y HN 0.258 nan 8.280 nan 0.000 0.497 44 M N -0.930 118.640 119.600 -0.051 0.000 2.080 44 M HA -0.232 4.246 4.480 -0.003 0.000 0.260 44 M C 2.237 178.478 176.300 -0.098 0.000 1.068 44 M CA 1.668 56.839 55.300 -0.215 0.000 1.109 44 M CB -1.884 30.704 32.600 -0.021 0.000 1.342 44 M HN 0.456 nan 8.290 nan 0.000 0.405 45 F N 1.487 121.406 119.950 -0.051 0.000 2.043 45 F HA -0.275 4.250 4.527 -0.002 0.000 0.297 45 F C 2.206 177.995 175.800 -0.019 0.000 1.118 45 F CA 1.800 59.791 58.000 -0.015 0.000 1.202 45 F CB -0.574 38.434 39.000 0.014 0.000 0.965 45 F HN 0.027 nan 8.300 nan 0.000 0.482 46 L N -0.425 120.834 121.223 0.060 0.000 1.990 46 L HA -0.306 4.032 4.340 -0.003 0.000 0.213 46 L C 2.616 179.416 176.870 -0.117 0.000 1.072 46 L CA 1.535 56.375 54.840 -0.001 0.000 0.755 46 L CB -1.059 41.050 42.059 0.082 0.000 0.889 46 L HN 0.250 nan 8.230 nan 0.000 0.432 47 L N -0.226 120.885 121.223 -0.186 0.000 1.990 47 L HA -0.293 4.045 4.340 -0.003 0.000 0.213 47 L C 2.547 179.355 176.870 -0.102 0.000 1.072 47 L CA 1.700 56.442 54.840 -0.165 0.000 0.755 47 L CB -0.427 41.455 42.059 -0.296 0.000 0.889 47 L HN 0.269 nan 8.230 nan 0.000 0.432 48 I N -1.218 119.247 120.570 -0.175 0.000 2.315 48 I HA -0.287 3.881 4.170 -0.003 0.000 0.248 48 I C 2.255 178.245 176.117 -0.212 0.000 1.117 48 I CA 0.945 62.104 61.300 -0.234 0.000 1.404 48 I CB -0.205 37.599 38.000 -0.327 0.000 1.071 48 I HN 0.323 nan 8.210 nan 0.000 0.419 49 M N -0.229 119.187 119.600 -0.306 0.000 2.595 49 M HA 0.037 4.515 4.480 -0.003 0.000 0.248 49 M C 1.866 178.132 176.300 -0.057 0.000 1.119 49 M CA 1.121 56.309 55.300 -0.187 0.000 1.079 49 M CB -0.414 32.002 32.600 -0.305 0.000 1.472 49 M HN 0.327 nan 8.290 nan 0.000 0.501 50 L N -1.060 120.134 121.223 -0.049 0.000 2.546 50 L HA 0.245 4.584 4.340 -0.003 0.000 0.185 50 L C 2.064 178.937 176.870 0.005 0.000 1.247 50 L CA 0.754 55.583 54.840 -0.019 0.000 0.848 50 L CB -0.944 41.108 42.059 -0.011 0.000 1.133 50 L HN 0.270 nan 8.230 nan 0.000 0.504 51 G N 0.126 108.929 108.800 0.004 0.000 2.605 51 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.222 51 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.222 51 G C 1.253 176.201 174.900 0.080 0.000 1.092 51 G CA 1.186 46.291 45.100 0.008 0.000 0.730 51 G HN 0.442 nan 8.290 nan 0.000 0.588 52 F N 2.891 122.794 119.950 -0.079 0.000 2.049 52 F HA 0.115 4.640 4.527 -0.003 0.000 0.288 52 F C -0.065 175.793 175.800 0.097 0.000 1.141 52 F CA 0.363 58.364 58.000 0.003 0.000 1.165 52 F CB -1.238 37.751 39.000 -0.018 0.000 1.012 52 F HN 0.051 nan 8.300 nan 0.000 0.475 53 P HA -0.262 nan 4.420 nan 0.000 0.216 53 P C 2.400 179.624 177.300 -0.127 0.000 1.154 53 P CA 2.284 65.092 63.100 -0.487 0.000 0.865 53 P CB -0.289 31.204 31.700 -0.345 0.000 0.789 54 I N -0.652 119.895 120.570 -0.038 0.000 2.163 54 I HA -0.207 3.961 4.170 -0.003 0.000 0.240 54 I C 2.106 178.263 176.117 0.067 0.000 1.081 54 I CA 1.598 62.912 61.300 0.024 0.000 1.353 54 I CB -0.297 37.720 38.000 0.028 0.000 1.054 54 I HN -0.138 nan 8.210 nan 0.000 0.407 55 N N 0.580 119.327 118.700 0.077 0.000 2.188 55 N HA -0.218 4.520 4.740 -0.003 0.000 0.184 55 N C 1.841 177.394 175.510 0.072 0.000 1.018 55 N CA 1.446 54.536 53.050 0.067 0.000 0.858 55 N CB -0.497 38.019 38.487 0.048 0.000 0.989 55 N HN 0.380 nan 8.380 nan 0.000 0.426 56 F N 2.600 122.595 119.950 0.074 0.000 2.069 56 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 56 F C 2.312 178.152 175.800 0.067 0.000 1.113 56 F CA 0.958 59.010 58.000 0.087 0.000 1.214 56 F CB -0.522 38.495 39.000 0.029 0.000 0.978 56 F HN -0.060 nan 8.300 nan 0.000 0.474 57 L N 0.575 121.925 121.223 0.211 0.000 1.987 57 L HA -0.360 3.978 4.340 -0.003 0.000 0.230 57 L C 2.208 179.143 176.870 0.108 0.000 1.089 57 L CA 2.916 57.847 54.840 0.151 0.000 0.802 57 L CB -1.652 40.459 42.059 0.086 0.000 0.905 57 L HN 0.331 nan 8.230 nan 0.000 0.441 58 T N 0.982 115.617 114.554 0.135 0.000 2.531 58 T HA -0.319 4.029 4.350 -0.003 0.000 0.261 58 T C 1.799 176.560 174.700 0.103 0.000 1.141 58 T CA 2.405 64.639 62.100 0.223 0.000 1.176 58 T CB -0.773 68.183 68.868 0.147 0.000 0.863 58 T HN 0.429 nan 8.240 nan 0.000 0.424 59 L N 0.302 121.489 121.223 -0.060 0.000 1.980 59 L HA -0.262 4.076 4.340 -0.003 0.000 0.232 59 L C 2.143 178.960 176.870 -0.087 0.000 1.092 59 L CA 2.390 57.150 54.840 -0.135 0.000 0.808 59 L CB -1.242 40.614 42.059 -0.338 0.000 0.908 59 L HN 0.422 nan 8.230 nan 0.000 0.442 60 Y N -0.853 119.251 120.300 -0.327 0.000 2.271 60 Y HA -0.299 4.249 4.550 -0.003 0.000 0.284 60 Y C 2.107 177.998 175.900 -0.016 0.000 1.189 60 Y CA 2.123 60.136 58.100 -0.145 0.000 1.229 60 Y CB -0.438 37.996 38.460 -0.043 0.000 0.973 60 Y HN 0.172 nan 8.280 nan 0.000 0.537 61 V N -0.894 119.118 119.914 0.162 0.000 2.249 61 V HA -0.268 3.850 4.120 -0.003 0.000 0.239 61 V C 2.230 178.341 176.094 0.028 0.000 1.038 61 V CA 2.310 64.642 62.300 0.054 0.000 1.005 61 V CB -1.056 30.746 31.823 -0.034 0.000 0.646 61 V HN 0.438 nan 8.190 nan 0.000 0.455 62 T N 0.559 115.176 114.554 0.104 0.000 2.649 62 T HA -0.265 4.083 4.350 -0.003 0.000 0.268 62 T C 1.836 176.551 174.700 0.024 0.000 1.036 62 T CA 2.010 64.161 62.100 0.084 0.000 1.157 62 T CB -0.547 68.349 68.868 0.047 0.000 0.861 62 T HN 0.245 nan 8.240 nan 0.000 0.445 63 V N 1.558 121.455 119.914 -0.027 0.000 2.214 63 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 63 V C 2.643 178.698 176.094 -0.064 0.000 1.051 63 V CA 2.349 64.609 62.300 -0.066 0.000 1.003 63 V CB -0.957 30.788 31.823 -0.131 0.000 0.635 63 V HN 0.514 nan 8.190 nan 0.000 0.447 64 Q N -0.088 119.643 119.800 -0.116 0.000 1.967 64 Q HA -0.226 4.112 4.340 -0.003 0.000 0.210 64 Q C 0.963 176.976 176.000 0.022 0.000 1.005 64 Q CA 1.719 57.478 55.803 -0.073 0.000 0.862 64 Q CB -0.309 28.403 28.738 -0.044 0.000 0.939 64 Q HN 0.736 nan 8.270 nan 0.000 0.417 65 H N 0.942 119.969 119.070 -0.072 0.000 3.046 65 H HA -0.026 4.528 4.556 -0.003 0.000 0.303 65 H C 0.815 176.121 175.328 -0.036 0.000 1.002 65 H CA 0.066 56.089 56.048 -0.041 0.000 1.460 65 H CB 0.864 30.612 29.762 -0.023 0.000 1.493 65 H HN 0.312 nan 8.280 nan 0.000 0.559 66 K N 4.192 124.594 120.400 0.004 0.000 2.155 66 K HA -0.117 4.201 4.320 -0.003 0.000 0.203 66 K C 1.871 178.478 176.600 0.011 0.000 1.052 66 K CA 1.112 57.397 56.287 -0.002 0.000 0.948 66 K CB 0.210 32.695 32.500 -0.025 0.000 0.728 66 K HN 0.584 nan 8.250 nan 0.000 0.448 67 K N 0.407 120.823 120.400 0.027 0.000 2.243 67 K HA -0.007 4.311 4.320 -0.003 0.000 0.201 67 K C 0.576 177.192 176.600 0.027 0.000 1.051 67 K CA 0.375 56.678 56.287 0.028 0.000 0.970 67 K CB -0.151 32.369 32.500 0.033 0.000 0.755 67 K HN 0.036 nan 8.250 nan 0.000 0.465 68 L N 3.029 124.281 121.223 0.048 0.000 2.449 68 L HA 0.111 4.449 4.340 -0.003 0.000 0.266 68 L C 0.202 177.014 176.870 -0.098 0.000 1.321 68 L CA -0.079 54.780 54.840 0.031 0.000 1.194 68 L CB -0.204 41.919 42.059 0.106 0.000 1.384 68 L HN 0.232 nan 8.230 nan 0.000 0.438 69 R N 0.267 120.694 120.500 -0.122 0.000 2.559 69 R HA 0.126 4.464 4.340 -0.003 0.000 0.448 69 R C 0.377 176.613 176.300 -0.106 0.000 0.953 69 R CA -0.099 55.827 56.100 -0.290 0.000 1.086 69 R CB 0.665 30.893 30.300 -0.120 0.000 1.491 69 R HN 0.485 nan 8.270 nan 0.000 0.597 70 T N -2.067 112.461 114.554 -0.045 0.000 2.847 70 T HA 0.332 4.680 4.350 -0.003 0.000 0.279 70 T C -1.698 173.075 174.700 0.122 0.000 0.984 70 T CA -1.485 60.652 62.100 0.061 0.000 0.988 70 T CB 2.120 71.007 68.868 0.033 0.000 1.040 70 T HN -0.202 nan 8.240 nan 0.000 0.528 71 P HA -0.102 nan 4.420 nan 0.000 0.212 71 P C 1.838 179.151 177.300 0.021 0.000 1.178 71 P CA 0.646 63.779 63.100 0.055 0.000 0.915 71 P CB -0.172 31.405 31.700 -0.205 0.000 0.788 72 L N -0.353 120.840 121.223 -0.050 0.000 2.064 72 L HA -0.271 4.067 4.340 -0.003 0.000 0.216 72 L C 1.692 178.482 176.870 -0.133 0.000 1.077 72 L CA 2.137 56.922 54.840 -0.092 0.000 0.766 72 L CB -1.531 40.499 42.059 -0.049 0.000 0.890 72 L HN -0.095 nan 8.230 nan 0.000 0.435 73 N N -1.996 116.669 118.700 -0.057 0.000 2.166 73 N HA -0.196 4.542 4.740 -0.003 0.000 0.186 73 N C 1.624 177.047 175.510 -0.145 0.000 1.019 73 N CA 1.550 54.550 53.050 -0.085 0.000 0.856 73 N CB -0.423 38.020 38.487 -0.072 0.000 0.993 73 N HN 0.432 nan 8.380 nan 0.000 0.426 74 Y N 0.573 120.850 120.300 -0.039 0.000 2.263 74 Y HA 0.058 4.606 4.550 -0.003 0.000 0.292 74 Y C 2.048 177.921 175.900 -0.044 0.000 1.130 74 Y CA 0.427 58.519 58.100 -0.013 0.000 1.179 74 Y CB -0.097 38.379 38.460 0.026 0.000 0.998 74 Y HN 0.031 nan 8.280 nan 0.000 0.532 75 I N -0.375 120.235 120.570 0.066 0.000 2.142 75 I HA -0.289 3.879 4.170 -0.003 0.000 0.240 75 I C 2.164 178.209 176.117 -0.120 0.000 1.078 75 I CA 1.565 62.852 61.300 -0.023 0.000 1.343 75 I CB -1.217 36.735 38.000 -0.079 0.000 1.046 75 I HN 0.228 nan 8.210 nan 0.000 0.405 76 L N 0.010 121.059 121.223 -0.290 0.000 2.362 76 L HA -0.200 4.138 4.340 -0.003 0.000 0.219 76 L C 2.423 179.137 176.870 -0.260 0.000 1.134 76 L CA 0.391 54.966 54.840 -0.442 0.000 0.807 76 L CB -0.358 41.035 42.059 -1.110 0.000 0.927 76 L HN 0.243 nan 8.230 nan 0.000 0.447 77 L N -0.176 120.966 121.223 -0.135 0.000 2.023 77 L HA -0.167 4.171 4.340 -0.003 0.000 0.205 77 L C 2.079 178.949 176.870 0.000 0.000 1.073 77 L CA 1.716 56.528 54.840 -0.046 0.000 0.745 77 L CB -0.647 41.420 42.059 0.015 0.000 0.900 77 L HN 0.163 nan 8.230 nan 0.000 0.435 78 N N -0.300 118.429 118.700 0.049 0.000 2.005 78 N HA -0.247 4.491 4.740 -0.003 0.000 0.199 78 N C 1.815 177.330 175.510 0.009 0.000 1.054 78 N CA 2.234 55.340 53.050 0.095 0.000 0.864 78 N CB -0.543 37.996 38.487 0.086 0.000 1.063 78 N HN 0.243 nan 8.380 nan 0.000 0.428 79 L N 0.555 121.738 121.223 -0.066 0.000 2.030 79 L HA -0.296 4.042 4.340 -0.003 0.000 0.222 79 L C 2.306 179.123 176.870 -0.088 0.000 1.082 79 L CA 2.332 57.110 54.840 -0.104 0.000 0.785 79 L CB -1.910 40.063 42.059 -0.143 0.000 0.895 79 L HN 0.324 nan 8.230 nan 0.000 0.439 80 A N -0.853 121.918 122.820 -0.081 0.000 1.940 80 A HA -0.159 4.160 4.320 -0.003 0.000 0.219 80 A C 2.311 179.864 177.584 -0.050 0.000 1.176 80 A CA 2.029 54.027 52.037 -0.064 0.000 0.631 80 A CB -0.691 18.277 19.000 -0.054 0.000 0.814 80 A HN 0.319 nan 8.150 nan 0.000 0.446 81 V N -0.660 119.249 119.914 -0.009 0.000 2.667 81 V HA -0.102 4.016 4.120 -0.003 0.000 0.252 81 V C 2.844 178.981 176.094 0.073 0.000 1.065 81 V CA 1.545 63.856 62.300 0.017 0.000 1.083 81 V CB -1.154 30.764 31.823 0.158 0.000 0.692 81 V HN 0.595 nan 8.190 nan 0.000 0.468 82 A N 0.395 123.266 122.820 0.085 0.000 1.898 82 A HA -0.154 4.164 4.320 -0.003 0.000 0.214 82 A C 1.942 179.542 177.584 0.028 0.000 1.183 82 A CA 1.659 53.754 52.037 0.096 0.000 0.622 82 A CB -0.535 18.387 19.000 -0.130 0.000 0.824 82 A HN 0.489 nan 8.150 nan 0.000 0.444 83 D N 0.301 120.651 120.400 -0.083 0.000 2.144 83 D HA -0.101 4.537 4.640 -0.003 0.000 0.199 83 D C 1.769 177.949 176.300 -0.199 0.000 0.984 83 D CA 0.757 54.652 54.000 -0.174 0.000 0.834 83 D CB -0.374 40.323 40.800 -0.172 0.000 0.955 83 D HN 0.411 nan 8.370 nan 0.000 0.465 84 L N -0.430 120.705 121.223 -0.147 0.000 2.265 84 L HA -0.145 4.193 4.340 -0.003 0.000 0.215 84 L C 1.908 178.654 176.870 -0.207 0.000 1.117 84 L CA 0.539 55.296 54.840 -0.138 0.000 0.782 84 L CB -0.173 41.804 42.059 -0.136 0.000 0.914 84 L HN -0.021 nan 8.230 nan 0.000 0.441 85 F N -0.598 119.312 119.950 -0.068 0.000 2.179 85 F HA -0.089 4.436 4.527 -0.003 0.000 0.292 85 F C 2.459 178.026 175.800 -0.388 0.000 1.089 85 F CA 0.941 58.840 58.000 -0.167 0.000 1.295 85 F CB -0.581 38.434 39.000 0.026 0.000 1.041 85 F HN -0.075 nan 8.300 nan 0.000 0.487 86 M N -0.470 119.030 119.600 -0.166 0.000 2.088 86 M HA -0.276 4.202 4.480 -0.003 0.000 0.256 86 M C 2.131 178.023 176.300 -0.679 0.000 1.071 86 M CA 1.778 56.820 55.300 -0.429 0.000 1.097 86 M CB -0.849 31.329 32.600 -0.704 0.000 1.315 86 M HN -0.039 nan 8.290 nan 0.000 0.406 87 V N -0.064 119.353 119.914 -0.829 0.000 2.215 87 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 87 V C 2.047 177.820 176.094 -0.535 0.000 1.047 87 V CA 2.259 64.120 62.300 -0.732 0.000 0.999 87 V CB -0.826 30.539 31.823 -0.764 0.000 0.635 87 V HN 0.294 nan 8.190 nan 0.000 0.450 88 F N 1.149 120.946 119.950 -0.255 0.000 2.293 88 F HA 0.058 4.583 4.527 -0.003 0.000 0.300 88 F C 2.272 177.936 175.800 -0.226 0.000 1.086 88 F CA 1.159 59.032 58.000 -0.212 0.000 1.375 88 F CB -1.260 37.601 39.000 -0.231 0.000 1.045 88 F HN 0.200 nan 8.300 nan 0.000 0.516 89 G N -0.745 107.896 108.800 -0.264 0.000 2.404 89 G HA2 0.033 3.991 3.960 -0.003 0.000 0.214 89 G HA3 0.033 3.991 3.960 -0.003 0.000 0.214 89 G C 1.884 176.566 174.900 -0.364 0.000 1.189 89 G CA 0.949 45.565 45.100 -0.806 0.000 0.789 89 G HN 0.495 nan 8.290 nan 0.000 0.533 90 G N -1.135 107.597 108.800 -0.112 0.000 2.659 90 G HA2 0.207 4.165 3.960 -0.003 0.000 0.197 90 G HA3 0.207 4.165 3.960 -0.003 0.000 0.197 90 G C 1.341 176.406 174.900 0.275 0.000 1.099 90 G CA 0.110 45.330 45.100 0.200 0.000 0.759 90 G HN 0.132 nan 8.290 nan 0.000 0.715 91 F N 3.378 123.283 119.950 -0.075 0.000 2.120 91 F HA -0.151 4.375 4.527 -0.003 0.000 0.300 91 F C 3.169 178.930 175.800 -0.065 0.000 1.095 91 F CA 1.689 59.626 58.000 -0.105 0.000 1.249 91 F CB -1.142 37.740 39.000 -0.197 0.000 0.995 91 F HN 0.238 nan 8.300 nan 0.000 0.480 92 T N -3.203 111.424 114.554 0.122 0.000 2.635 92 T HA -0.259 4.089 4.350 -0.003 0.000 0.267 92 T C 1.969 176.775 174.700 0.177 0.000 1.040 92 T CA 2.175 64.334 62.100 0.098 0.000 1.156 92 T CB -1.262 67.646 68.868 0.067 0.000 0.863 92 T HN 0.213 nan 8.240 nan 0.000 0.430 93 T N 2.405 117.079 114.554 0.201 0.000 2.746 93 T HA -0.134 4.214 4.350 -0.003 0.000 0.267 93 T C 2.477 177.294 174.700 0.196 0.000 1.039 93 T CA 2.256 64.510 62.100 0.256 0.000 1.142 93 T CB -1.104 67.945 68.868 0.302 0.000 0.866 93 T HN 0.859 nan 8.240 nan 0.000 0.444 94 T N 1.435 116.068 114.554 0.133 0.000 2.737 94 T HA -0.147 4.201 4.350 -0.003 0.000 0.269 94 T C 1.912 176.655 174.700 0.072 0.000 1.040 94 T CA 1.245 63.375 62.100 0.050 0.000 1.142 94 T CB -0.694 68.165 68.868 -0.016 0.000 0.861 94 T HN 0.193 nan 8.240 nan 0.000 0.456 95 L N -0.153 121.134 121.223 0.107 0.000 2.017 95 L HA 0.065 4.403 4.340 -0.003 0.000 0.208 95 L C 2.325 179.239 176.870 0.075 0.000 1.073 95 L CA 1.559 56.464 54.840 0.110 0.000 0.745 95 L CB -1.258 40.886 42.059 0.142 0.000 0.894 95 L HN 0.317 nan 8.230 nan 0.000 0.432 96 Y N 0.541 120.845 120.300 0.006 0.000 1.993 96 Y HA -0.370 4.179 4.550 -0.003 0.000 0.267 96 Y C 2.589 178.466 175.900 -0.038 0.000 1.155 96 Y CA 2.780 60.879 58.100 -0.000 0.000 1.105 96 Y CB -1.036 37.446 38.460 0.037 0.000 0.960 96 Y HN 0.263 nan 8.280 nan 0.000 0.486 97 T N -0.295 114.259 114.554 -0.001 0.000 2.620 97 T HA -0.302 4.046 4.350 -0.003 0.000 0.267 97 T C 2.096 176.694 174.700 -0.171 0.000 1.044 97 T CA 2.180 64.138 62.100 -0.238 0.000 1.161 97 T CB -0.807 67.747 68.868 -0.523 0.000 0.862 97 T HN 0.400 nan 8.240 nan 0.000 0.438 98 S N 1.288 116.947 115.700 -0.068 0.000 2.365 98 S HA -0.027 4.441 4.470 -0.003 0.000 0.225 98 S C 2.001 176.585 174.600 -0.026 0.000 1.039 98 S CA 1.039 59.264 58.200 0.040 0.000 1.033 98 S CB -0.535 62.702 63.200 0.061 0.000 0.887 98 S HN 0.374 nan 8.310 nan 0.000 0.447 99 L N 0.365 121.462 121.223 -0.210 0.000 2.362 99 L HA -0.088 4.250 4.340 -0.003 0.000 0.219 99 L C 2.132 178.675 176.870 -0.545 0.000 1.134 99 L CA 0.867 55.483 54.840 -0.374 0.000 0.807 99 L CB -0.392 41.353 42.059 -0.522 0.000 0.927 99 L HN 0.405 nan 8.230 nan 0.000 0.447 100 H N -1.160 117.766 119.070 -0.240 0.000 2.615 100 H HA 0.221 4.775 4.556 -0.003 0.000 0.275 100 H C 1.761 177.016 175.328 -0.121 0.000 0.981 100 H CA 0.981 56.885 56.048 -0.241 0.000 1.252 100 H CB 0.940 30.383 29.762 -0.532 0.000 1.447 100 H HN 0.275 nan 8.280 nan 0.000 0.498 101 G N 0.389 109.127 108.800 -0.103 0.000 2.163 101 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.213 101 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.213 101 G C -0.330 174.431 174.900 -0.231 0.000 0.991 101 G CA 0.254 45.093 45.100 -0.435 0.000 0.653 101 G HN 0.568 nan 8.290 nan 0.000 0.518 102 Y N -3.055 117.106 120.300 -0.232 0.000 2.765 102 Y HA 0.616 5.164 4.550 -0.003 0.000 0.350 102 Y C -0.879 174.995 175.900 -0.045 0.000 1.196 102 Y CA -3.131 54.885 58.100 -0.140 0.000 1.119 102 Y CB 0.108 38.469 38.460 -0.165 0.000 1.368 102 Y HN 0.139 nan 8.280 nan 0.000 0.463 103 F N 2.982 122.917 119.950 -0.024 0.000 2.519 103 F HA 0.282 4.807 4.527 -0.003 0.000 0.375 103 F C 1.557 177.268 175.800 -0.150 0.000 1.084 103 F CA 0.669 58.686 58.000 0.029 0.000 1.147 103 F CB 1.226 40.445 39.000 0.366 0.000 1.088 103 F HN 0.651 nan 8.300 nan 0.000 0.555 104 V N 2.727 122.403 119.914 -0.397 0.000 2.535 104 V HA -0.134 3.984 4.120 -0.003 0.000 0.246 104 V C 1.631 177.771 176.094 0.076 0.000 1.045 104 V CA 1.177 63.240 62.300 -0.394 0.000 1.058 104 V CB -0.684 30.736 31.823 -0.672 0.000 0.689 104 V HN 0.526 nan 8.190 nan 0.000 0.461 105 F N 2.868 122.936 119.950 0.197 0.000 2.772 105 F HA 0.517 5.042 4.527 -0.003 0.000 0.302 105 F C 1.947 177.860 175.800 0.189 0.000 1.225 105 F CA -0.026 58.071 58.000 0.163 0.000 1.429 105 F CB -1.306 37.769 39.000 0.126 0.000 1.104 105 F HN 0.487 nan 8.300 nan 0.000 0.550 106 G N 1.978 111.039 108.800 0.435 0.000 2.602 106 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.317 106 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.317 106 G C -0.988 173.844 174.900 -0.113 0.000 1.327 106 G CA 0.268 45.479 45.100 0.185 0.000 0.971 106 G HN 0.243 nan 8.290 nan 0.000 0.540 107 P HA -0.053 nan 4.420 nan 0.000 0.217 107 P C 1.815 179.053 177.300 -0.103 0.000 1.151 107 P CA 2.655 65.489 63.100 -0.443 0.000 0.828 107 P CB -0.358 31.049 31.700 -0.488 0.000 0.788 108 T N 0.097 114.626 114.554 -0.043 0.000 2.684 108 T HA -0.116 4.233 4.350 -0.003 0.000 0.267 108 T C 2.207 176.952 174.700 0.076 0.000 1.036 108 T CA 1.987 64.081 62.100 -0.009 0.000 1.148 108 T CB -1.330 67.511 68.868 -0.045 0.000 0.863 108 T HN 0.200 nan 8.240 nan 0.000 0.436 109 G N 0.158 109.085 108.800 0.212 0.000 2.476 109 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.218 109 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.218 109 G C 1.987 177.152 174.900 0.442 0.000 1.164 109 G CA 1.083 46.435 45.100 0.420 0.000 0.768 109 G HN 0.594 nan 8.290 nan 0.000 0.560 110 c N 0.661 119.416 118.600 0.258 0.000 2.419 110 c HA 0.019 4.588 4.570 -0.003 0.000 0.281 110 c C 2.636 176.789 174.090 0.105 0.000 1.336 110 c CA 1.041 57.380 56.329 0.016 0.000 1.770 110 c CB -1.257 41.099 42.510 -0.257 0.000 1.929 110 c HN 0.406 nan 8.230 nan 0.000 0.509 111 N N 0.469 119.237 118.700 0.112 0.000 2.331 111 N HA 0.013 4.751 4.740 -0.003 0.000 0.180 111 N C 1.585 177.123 175.510 0.046 0.000 1.019 111 N CA 0.976 54.091 53.050 0.108 0.000 0.881 111 N CB -0.195 38.336 38.487 0.075 0.000 0.972 111 N HN 0.548 nan 8.380 nan 0.000 0.435 112 L N 1.031 122.336 121.223 0.136 0.000 1.960 112 L HA -0.076 4.262 4.340 -0.003 0.000 0.209 112 L C 2.473 179.542 176.870 0.331 0.000 1.090 112 L CA 0.903 55.901 54.840 0.262 0.000 0.759 112 L CB -0.717 41.542 42.059 0.333 0.000 0.892 112 L HN 0.032 nan 8.230 nan 0.000 0.436 113 E N 0.712 121.116 120.200 0.341 0.000 2.113 113 E HA -0.281 4.067 4.350 -0.003 0.000 0.210 113 E C 1.902 178.581 176.600 0.132 0.000 1.040 113 E CA 2.154 58.738 56.400 0.306 0.000 0.847 113 E CB -0.524 29.415 29.700 0.398 0.000 0.755 113 E HN 0.520 nan 8.360 nan 0.000 0.459 114 G N 0.268 109.028 108.800 -0.066 0.000 2.453 114 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.215 114 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.215 114 G C 1.580 176.047 174.900 -0.722 0.000 1.201 114 G CA 0.918 45.713 45.100 -0.509 0.000 0.784 114 G HN 0.381 nan 8.290 nan 0.000 0.545 115 F N 1.259 120.696 119.950 -0.855 0.000 2.008 115 F HA -0.133 4.392 4.527 -0.003 0.000 0.297 115 F C 2.460 178.081 175.800 -0.299 0.000 1.156 115 F CA 1.783 59.456 58.000 -0.546 0.000 1.191 115 F CB -0.812 37.880 39.000 -0.514 0.000 0.955 115 F HN 0.116 nan 8.300 nan 0.000 0.497 116 F N 0.844 120.702 119.950 -0.153 0.000 2.043 116 F HA -0.261 4.264 4.527 -0.003 0.000 0.297 116 F C 2.709 178.384 175.800 -0.208 0.000 1.118 116 F CA 1.836 59.703 58.000 -0.221 0.000 1.202 116 F CB -1.744 37.287 39.000 0.052 0.000 0.965 116 F HN 0.170 nan 8.300 nan 0.000 0.482 117 A N -0.320 122.569 122.820 0.115 0.000 1.884 117 A HA -0.277 4.041 4.320 -0.003 0.000 0.219 117 A C 2.262 179.843 177.584 -0.004 0.000 1.197 117 A CA 2.873 54.966 52.037 0.093 0.000 0.637 117 A CB -1.495 17.573 19.000 0.114 0.000 0.827 117 A HN 0.423 nan 8.150 nan 0.000 0.450 118 T N 0.114 114.615 114.554 -0.088 0.000 2.622 118 T HA -0.177 4.171 4.350 -0.003 0.000 0.266 118 T C 1.878 176.464 174.700 -0.190 0.000 1.047 118 T CA 1.489 63.539 62.100 -0.084 0.000 1.159 118 T CB -0.620 68.253 68.868 0.008 0.000 0.863 118 T HN 0.444 nan 8.240 nan 0.000 0.422 119 L N 0.811 121.833 121.223 -0.335 0.000 1.951 119 L HA -0.141 4.197 4.340 -0.003 0.000 0.222 119 L C 2.734 179.421 176.870 -0.304 0.000 1.078 119 L CA 2.238 56.844 54.840 -0.390 0.000 0.778 119 L CB -1.206 40.462 42.059 -0.652 0.000 0.893 119 L HN 0.413 nan 8.230 nan 0.000 0.436 120 G N -1.235 107.422 108.800 -0.238 0.000 2.596 120 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.223 120 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.223 120 G C 1.361 176.168 174.900 -0.155 0.000 1.120 120 G CA 0.964 45.956 45.100 -0.180 0.000 0.752 120 G HN 0.662 nan 8.290 nan 0.000 0.596 121 G N -0.075 108.636 108.800 -0.148 0.000 2.396 121 G HA2 -0.012 3.947 3.960 -0.003 0.000 0.214 121 G HA3 -0.012 3.947 3.960 -0.003 0.000 0.214 121 G C 1.637 176.330 174.900 -0.346 0.000 1.166 121 G CA 0.918 45.862 45.100 -0.260 0.000 0.793 121 G HN 0.365 nan 8.290 nan 0.000 0.533 122 E N 0.668 120.670 120.200 -0.330 0.000 2.051 122 E HA -0.068 4.280 4.350 -0.003 0.000 0.192 122 E C 2.569 179.010 176.600 -0.265 0.000 0.991 122 E CA 0.469 56.653 56.400 -0.360 0.000 0.799 122 E CB -0.305 29.183 29.700 -0.354 0.000 0.748 122 E HN 0.450 nan 8.360 nan 0.000 0.449 123 I N 1.101 121.541 120.570 -0.216 0.000 2.194 123 I HA -0.307 3.861 4.170 -0.003 0.000 0.246 123 I C 2.405 178.444 176.117 -0.130 0.000 1.093 123 I CA 1.203 62.392 61.300 -0.185 0.000 1.355 123 I CB -0.293 37.473 38.000 -0.391 0.000 1.046 123 I HN 0.020 nan 8.210 nan 0.000 0.413 124 A N 0.285 123.029 122.820 -0.127 0.000 1.969 124 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 124 A C 2.197 179.698 177.584 -0.137 0.000 1.169 124 A CA 1.347 53.358 52.037 -0.042 0.000 0.635 124 A CB -0.591 18.477 19.000 0.112 0.000 0.810 124 A HN 0.410 nan 8.150 nan 0.000 0.445 125 L N -1.782 119.275 121.223 -0.277 0.000 2.072 125 L HA 0.010 4.348 4.340 -0.003 0.000 0.205 125 L C 2.125 178.699 176.870 -0.494 0.000 1.079 125 L CA 1.602 56.029 54.840 -0.688 0.000 0.752 125 L CB -0.679 40.966 42.059 -0.690 0.000 0.906 125 L HN 0.583 nan 8.230 nan 0.000 0.436 126 W N -0.357 120.795 121.300 -0.246 0.000 2.381 126 W HA -0.168 4.491 4.660 -0.003 0.000 0.301 126 W C 2.623 179.099 176.519 -0.071 0.000 1.205 126 W CA 0.948 58.212 57.345 -0.135 0.000 1.285 126 W CB -0.243 29.112 29.460 -0.175 0.000 1.133 126 W HN 0.067 nan 8.180 nan 0.000 0.521 127 S N 0.686 116.470 115.700 0.139 0.000 2.440 127 S HA -0.166 4.302 4.470 -0.003 0.000 0.238 127 S C 1.517 176.119 174.600 0.004 0.000 1.010 127 S CA 0.885 59.125 58.200 0.066 0.000 0.972 127 S CB -0.501 62.690 63.200 -0.015 0.000 0.774 127 S HN 0.229 nan 8.310 nan 0.000 0.501 128 L N 0.813 121.982 121.223 -0.090 0.000 2.610 128 L HA 0.075 4.414 4.340 -0.003 0.000 0.232 128 L C 1.436 178.250 176.870 -0.093 0.000 1.149 128 L CA 0.215 54.957 54.840 -0.163 0.000 0.872 128 L CB -0.157 41.673 42.059 -0.382 0.000 0.992 128 L HN 0.232 nan 8.230 nan 0.000 0.447 129 V N -2.083 117.856 119.914 0.042 0.000 2.806 129 V HA -0.044 4.074 4.120 -0.003 0.000 0.239 129 V C 2.113 178.274 176.094 0.112 0.000 1.113 129 V CA 0.407 62.775 62.300 0.113 0.000 1.137 129 V CB 0.746 32.757 31.823 0.314 0.000 0.865 129 V HN 0.046 nan 8.190 nan 0.000 0.482 130 V N 0.439 120.446 119.914 0.155 0.000 2.944 130 V HA -0.229 3.889 4.120 -0.003 0.000 0.265 130 V C 2.147 178.252 176.094 0.019 0.000 1.125 130 V CA 1.791 64.146 62.300 0.092 0.000 1.145 130 V CB -0.463 31.448 31.823 0.147 0.000 0.725 130 V HN 0.368 nan 8.190 nan 0.000 0.510 131 L N -0.239 120.987 121.223 0.004 0.000 2.185 131 L HA 0.243 4.581 4.340 -0.003 0.000 0.198 131 L C 2.525 179.390 176.870 -0.008 0.000 1.079 131 L CA 1.874 56.687 54.840 -0.046 0.000 0.780 131 L CB -0.913 41.117 42.059 -0.049 0.000 0.955 131 L HN 0.170 nan 8.230 nan 0.000 0.462 132 A N 0.161 122.996 122.820 0.025 0.000 1.927 132 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 132 A C 2.110 179.771 177.584 0.127 0.000 1.185 132 A CA 2.160 54.243 52.037 0.076 0.000 0.639 132 A CB -0.886 18.153 19.000 0.066 0.000 0.820 132 A HN 0.378 nan 8.150 nan 0.000 0.451 133 I N 0.086 120.722 120.570 0.110 0.000 2.039 133 I HA -0.254 3.914 4.170 -0.003 0.000 0.233 133 I C 2.523 178.791 176.117 0.252 0.000 1.040 133 I CA 1.814 63.221 61.300 0.179 0.000 1.308 133 I CB -1.675 36.423 38.000 0.163 0.000 1.035 133 I HN 0.525 nan 8.210 nan 0.000 0.392 134 E N 1.045 121.307 120.200 0.103 0.000 2.065 134 E HA -0.312 4.036 4.350 -0.003 0.000 0.201 134 E C 2.388 179.000 176.600 0.020 0.000 1.016 134 E CA 1.993 58.327 56.400 -0.109 0.000 0.818 134 E CB -0.198 29.058 29.700 -0.741 0.000 0.749 134 E HN 0.218 nan 8.360 nan 0.000 0.453 135 R N -0.539 119.976 120.500 0.025 0.000 2.117 135 R HA -0.201 4.137 4.340 -0.003 0.000 0.243 135 R C 2.379 178.761 176.300 0.136 0.000 1.143 135 R CA 1.851 57.989 56.100 0.062 0.000 0.968 135 R CB -0.887 29.460 30.300 0.078 0.000 0.863 135 R HN 0.371 nan 8.270 nan 0.000 0.444 136 Y N -0.574 119.774 120.300 0.080 0.000 2.220 136 Y HA -0.074 4.474 4.550 -0.003 0.000 0.291 136 Y C 1.729 177.701 175.900 0.120 0.000 1.129 136 Y CA 1.378 59.541 58.100 0.105 0.000 1.161 136 Y CB -0.064 38.480 38.460 0.140 0.000 0.997 136 Y HN -0.130 nan 8.280 nan 0.000 0.522 137 V N 0.388 120.442 119.914 0.233 0.000 3.078 137 V HA -0.217 3.901 4.120 -0.003 0.000 0.265 137 V C 2.049 178.197 176.094 0.089 0.000 1.122 137 V CA 1.545 63.964 62.300 0.198 0.000 1.141 137 V CB -0.743 31.364 31.823 0.473 0.000 0.735 137 V HN 0.569 nan 8.190 nan 0.000 0.498 138 V N -4.572 115.364 119.914 0.038 0.000 3.379 138 V HA 0.200 4.318 4.120 -0.003 0.000 0.249 138 V C 1.837 177.905 176.094 -0.044 0.000 1.184 138 V CA 0.776 63.075 62.300 -0.001 0.000 1.106 138 V CB 0.487 32.307 31.823 -0.005 0.000 0.826 138 V HN 0.178 nan 8.190 nan 0.000 0.465 139 V N -0.042 119.835 119.914 -0.062 0.000 2.426 139 V HA -0.049 4.069 4.120 -0.003 0.000 0.242 139 V C 2.347 178.355 176.094 -0.142 0.000 1.036 139 V CA 2.152 64.404 62.300 -0.080 0.000 1.044 139 V CB -0.041 31.756 31.823 -0.043 0.000 0.688 139 V HN 0.660 nan 8.190 nan 0.000 0.462 140 C N -0.343 118.790 119.300 -0.278 0.000 2.791 140 C HA 0.224 4.682 4.460 -0.003 0.000 0.270 140 C C 1.347 176.150 174.990 -0.311 0.000 1.257 140 C CA -1.020 57.778 59.018 -0.367 0.000 1.699 140 C CB -1.458 25.834 27.740 -0.747 0.000 1.904 140 C HN 0.578 nan 8.230 nan 0.000 0.603 141 K N 1.710 121.983 120.400 -0.212 0.000 4.756 141 K HA -0.220 4.098 4.320 -0.003 0.000 0.273 141 K C -1.997 174.565 176.600 -0.064 0.000 0.695 141 K CA 0.129 56.363 56.287 -0.089 0.000 0.712 141 K CB 0.076 32.553 32.500 -0.039 0.000 2.076 141 K HN 0.324 nan 8.250 nan 0.000 0.384 142 P HA -0.039 nan 4.420 nan 0.000 0.247 142 P C -0.120 177.203 177.300 0.038 0.000 1.225 142 P CA 0.494 63.597 63.100 0.005 0.000 0.768 142 P CB 0.246 31.991 31.700 0.074 0.000 1.020 143 M N -1.830 117.809 119.600 0.064 0.000 2.734 143 M HA 0.316 4.794 4.480 -0.003 0.000 0.264 143 M C 1.421 177.762 176.300 0.068 0.000 1.080 143 M CA 0.012 55.364 55.300 0.086 0.000 0.981 143 M CB 0.404 33.132 32.600 0.213 0.000 1.514 143 M HN -0.417 nan 8.290 nan 0.000 0.569 144 S N -0.188 115.561 115.700 0.080 0.000 3.066 144 S HA 0.192 4.660 4.470 -0.003 0.000 0.235 144 S C 0.554 175.189 174.600 0.058 0.000 0.995 144 S CA 0.214 58.447 58.200 0.054 0.000 0.835 144 S CB 0.165 63.390 63.200 0.042 0.000 0.814 144 S HN 0.752 nan 8.310 nan 0.000 0.594 145 N N 0.740 119.488 118.700 0.080 0.000 2.377 145 N HA 0.184 4.922 4.740 -0.003 0.000 0.259 145 N C -0.757 174.804 175.510 0.085 0.000 1.332 145 N CA -0.422 52.663 53.050 0.059 0.000 0.877 145 N CB -0.460 38.053 38.487 0.043 0.000 1.299 145 N HN 0.296 nan 8.380 nan 0.000 0.501 146 F N 2.253 122.186 119.950 -0.029 0.000 2.445 146 F HA 0.459 4.984 4.527 -0.003 0.000 0.359 146 F C 0.331 176.088 175.800 -0.073 0.000 1.101 146 F CA -0.881 57.086 58.000 -0.055 0.000 1.177 146 F CB 0.790 39.747 39.000 -0.071 0.000 1.110 146 F HN -0.020 nan 8.300 nan 0.000 0.522 147 R N 5.711 125.675 120.500 -0.894 0.000 2.637 147 R HA 0.314 4.652 4.340 -0.003 0.000 0.291 147 R C -1.430 174.169 176.300 -1.167 0.000 0.963 147 R CA -0.889 54.746 56.100 -0.774 0.000 0.901 147 R CB 0.992 31.105 30.300 -0.313 0.000 1.160 147 R HN 0.670 nan 8.270 nan 0.000 0.457 148 F N 3.311 122.711 119.950 -0.916 0.000 2.651 148 F HA 0.244 4.769 4.527 -0.003 0.000 0.347 148 F C 0.908 176.513 175.800 -0.325 0.000 1.284 148 F CA 0.293 57.845 58.000 -0.747 0.000 1.175 148 F CB 0.157 38.944 39.000 -0.354 0.000 1.542 148 F HN 0.643 nan 8.300 nan 0.000 0.661 149 G N 2.885 111.669 108.800 -0.027 0.000 2.683 149 G HA2 0.004 3.962 3.960 -0.003 0.000 0.260 149 G HA3 0.004 3.962 3.960 -0.003 0.000 0.260 149 G C 0.837 175.914 174.900 0.295 0.000 1.238 149 G CA -0.393 44.832 45.100 0.209 0.000 0.934 149 G HN 0.637 nan 8.290 nan 0.000 0.534 150 E N 0.215 120.541 120.200 0.210 0.000 2.204 150 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 150 E C 2.375 178.951 176.600 -0.040 0.000 0.990 150 E CA 1.190 57.662 56.400 0.121 0.000 0.821 150 E CB 0.006 29.836 29.700 0.217 0.000 0.750 150 E HN 0.635 nan 8.360 nan 0.000 0.477 151 N N 0.947 119.676 118.700 0.048 0.000 2.084 151 N HA -0.223 4.515 4.740 -0.003 0.000 0.190 151 N C 1.414 176.883 175.510 -0.068 0.000 1.030 151 N CA 1.566 54.586 53.050 -0.051 0.000 0.849 151 N CB -0.674 37.758 38.487 -0.092 0.000 1.012 151 N HN 0.326 nan 8.380 nan 0.000 0.423 152 H N 1.059 120.142 119.070 0.022 0.000 2.421 152 H HA 0.178 4.732 4.556 -0.003 0.000 0.298 152 H C 2.308 177.748 175.328 0.186 0.000 1.087 152 H CA 1.650 57.734 56.048 0.061 0.000 1.330 152 H CB -0.308 29.384 29.762 -0.117 0.000 1.388 152 H HN 0.526 nan 8.280 nan 0.000 0.526 153 A N 0.756 123.724 122.820 0.246 0.000 1.855 153 A HA -0.121 4.197 4.320 -0.003 0.000 0.215 153 A C 2.079 179.596 177.584 -0.112 0.000 1.191 153 A CA 1.603 53.664 52.037 0.041 0.000 0.613 153 A CB -0.610 18.272 19.000 -0.197 0.000 0.829 153 A HN 0.249 nan 8.150 nan 0.000 0.442 154 I N -0.142 120.274 120.570 -0.257 0.000 2.530 154 I HA -0.242 3.926 4.170 -0.003 0.000 0.257 154 I C 2.426 178.532 176.117 -0.018 0.000 1.179 154 I CA 1.010 62.211 61.300 -0.165 0.000 1.440 154 I CB -0.438 37.465 38.000 -0.163 0.000 1.087 154 I HN 0.246 nan 8.210 nan 0.000 0.440 155 M N -0.190 119.415 119.600 0.009 0.000 2.077 155 M HA -0.067 4.411 4.480 -0.003 0.000 0.261 155 M C 2.488 178.866 176.300 0.129 0.000 1.070 155 M CA 1.845 57.174 55.300 0.048 0.000 1.125 155 M CB -1.963 30.646 32.600 0.014 0.000 1.339 155 M HN 0.330 nan 8.290 nan 0.000 0.409 156 G N -0.007 108.886 108.800 0.154 0.000 2.491 156 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.218 156 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.218 156 G C 1.577 176.628 174.900 0.251 0.000 1.180 156 G CA 1.287 46.526 45.100 0.230 0.000 0.774 156 G HN 0.350 nan 8.290 nan 0.000 0.562 157 V N 1.418 121.443 119.914 0.186 0.000 2.511 157 V HA -0.228 3.890 4.120 -0.003 0.000 0.257 157 V C 3.141 179.416 176.094 0.302 0.000 1.088 157 V CA 2.249 64.693 62.300 0.240 0.000 1.098 157 V CB -0.835 31.109 31.823 0.202 0.000 0.674 157 V HN 0.552 nan 8.190 nan 0.000 0.470 158 A N -0.897 122.054 122.820 0.218 0.000 1.887 158 A HA -0.010 4.308 4.320 -0.003 0.000 0.212 158 A C 1.992 179.685 177.584 0.181 0.000 1.198 158 A CA 1.049 53.202 52.037 0.192 0.000 0.628 158 A CB -0.557 18.512 19.000 0.116 0.000 0.847 158 A HN 0.462 nan 8.150 nan 0.000 0.449 159 F N 2.481 122.444 119.950 0.023 0.000 2.065 159 F HA -0.266 4.259 4.527 -0.003 0.000 0.298 159 F C 2.657 178.382 175.800 -0.125 0.000 1.112 159 F CA 2.827 60.786 58.000 -0.068 0.000 1.212 159 F CB -0.820 38.124 39.000 -0.092 0.000 0.975 159 F HN 0.328 nan 8.300 nan 0.000 0.476 160 T N -2.865 111.582 114.554 -0.178 0.000 2.701 160 T HA -0.305 4.043 4.350 -0.003 0.000 0.263 160 T C 1.894 176.485 174.700 -0.182 0.000 1.040 160 T CA 1.299 63.220 62.100 -0.299 0.000 1.147 160 T CB -1.656 67.208 68.868 -0.007 0.000 0.865 160 T HN 0.539 nan 8.240 nan 0.000 0.426 161 W N 1.142 122.399 121.300 -0.072 0.000 2.504 161 W HA 0.019 4.677 4.660 -0.003 0.000 0.257 161 W C 1.803 178.280 176.519 -0.070 0.000 1.225 161 W CA 0.221 57.546 57.345 -0.034 0.000 1.205 161 W CB 0.021 29.490 29.460 0.015 0.000 1.137 161 W HN 0.159 nan 8.180 nan 0.000 0.612 162 V N -1.406 118.542 119.914 0.057 0.000 2.840 162 V HA -0.162 3.956 4.120 -0.003 0.000 0.234 162 V C 2.117 178.143 176.094 -0.114 0.000 1.159 162 V CA 0.531 62.836 62.300 0.009 0.000 1.194 162 V CB -0.670 31.140 31.823 -0.021 0.000 0.971 162 V HN -0.121 nan 8.190 nan 0.000 0.494 163 M N 0.909 120.256 119.600 -0.422 0.000 2.103 163 M HA -0.236 4.242 4.480 -0.003 0.000 0.255 163 M C 2.257 178.530 176.300 -0.044 0.000 1.074 163 M CA 2.514 57.538 55.300 -0.461 0.000 1.090 163 M CB -1.440 30.206 32.600 -1.591 0.000 1.325 163 M HN 0.433 nan 8.290 nan 0.000 0.403 164 A N -0.548 122.249 122.820 -0.037 0.000 2.119 164 A HA -0.058 4.260 4.320 -0.003 0.000 0.217 164 A C 2.169 179.703 177.584 -0.084 0.000 1.153 164 A CA 0.766 52.789 52.037 -0.024 0.000 0.692 164 A CB -0.510 18.447 19.000 -0.073 0.000 0.799 164 A HN 0.426 nan 8.150 nan 0.000 0.458 165 L N -0.626 120.600 121.223 0.005 0.000 2.095 165 L HA 0.134 4.472 4.340 -0.003 0.000 0.204 165 L C 1.970 178.935 176.870 0.158 0.000 1.080 165 L CA 1.797 56.694 54.840 0.095 0.000 0.759 165 L CB -1.076 41.096 42.059 0.190 0.000 0.914 165 L HN 0.350 nan 8.230 nan 0.000 0.439 166 A N -1.647 121.284 122.820 0.185 0.000 2.604 166 A HA 0.100 4.418 4.320 -0.003 0.000 0.248 166 A C 1.482 179.340 177.584 0.456 0.000 1.466 166 A CA 0.613 52.836 52.037 0.311 0.000 1.222 166 A CB -1.182 18.004 19.000 0.310 0.000 0.945 166 A HN 0.665 nan 8.150 nan 0.000 0.600 167 C N -2.944 116.526 119.300 0.284 0.000 3.623 167 C HA 0.521 4.979 4.460 -0.003 0.000 0.534 167 C C 1.976 177.133 174.990 0.278 0.000 1.188 167 C CA 1.035 60.181 59.018 0.213 0.000 2.519 167 C CB -0.365 27.139 27.740 -0.392 0.000 3.439 167 C HN 0.723 nan 8.230 nan 0.000 0.447 168 A N 0.364 123.282 122.820 0.162 0.000 2.345 168 A HA 0.716 5.034 4.320 -0.003 0.000 0.225 168 A C 1.768 179.602 177.584 0.417 0.000 1.243 168 A CA 1.201 53.376 52.037 0.230 0.000 0.875 168 A CB -0.404 18.494 19.000 -0.169 0.000 0.929 168 A HN 0.927 nan 8.150 nan 0.000 0.502 169 A N 0.840 123.873 122.820 0.355 0.000 1.909 169 A HA 0.288 4.606 4.320 -0.003 0.000 0.209 169 A C -0.039 177.666 177.584 0.202 0.000 1.247 169 A CA 0.760 52.998 52.037 0.335 0.000 0.660 169 A CB -1.108 18.064 19.000 0.285 0.000 0.910 169 A HN 0.333 nan 8.150 nan 0.000 0.465 170 P HA -0.157 nan 4.420 nan 0.000 0.217 170 P C -1.517 175.679 177.300 -0.173 0.000 1.158 170 P CA 2.031 65.192 63.100 0.101 0.000 0.887 170 P CB -0.940 30.904 31.700 0.240 0.000 0.792 171 P HA -0.068 nan 4.420 nan 0.000 0.234 171 P C 0.872 177.948 177.300 -0.374 0.000 1.162 171 P CA 1.118 63.786 63.100 -0.720 0.000 0.759 171 P CB -0.480 30.370 31.700 -1.416 0.000 0.813 172 L N -1.923 119.221 121.223 -0.131 0.000 2.638 172 L HA 0.104 4.442 4.340 -0.003 0.000 0.232 172 L C 0.590 177.438 176.870 -0.036 0.000 1.099 172 L CA 0.134 54.953 54.840 -0.035 0.000 0.883 172 L CB 0.559 42.619 42.059 0.003 0.000 1.136 172 L HN -0.173 nan 8.230 nan 0.000 0.492 173 V N -3.763 116.139 119.914 -0.021 0.000 2.546 173 V HA 0.705 4.823 4.120 -0.003 0.000 0.260 173 V C 0.638 176.751 176.094 0.031 0.000 0.933 173 V CA -0.117 62.186 62.300 0.005 0.000 0.994 173 V CB 0.131 31.966 31.823 0.019 0.000 1.160 173 V HN 0.289 nan 8.190 nan 0.000 0.523 174 G N 0.880 109.692 108.800 0.019 0.000 2.396 174 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.242 174 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.242 174 G C -0.115 174.862 174.900 0.128 0.000 1.069 174 G CA 0.557 45.686 45.100 0.048 0.000 0.633 174 G HN 1.163 nan 8.290 nan 0.000 0.517 175 W N 2.443 123.665 121.300 -0.129 0.000 2.311 175 W HA 0.660 5.318 4.660 -0.003 0.000 0.317 175 W C 0.716 176.998 176.519 -0.396 0.000 1.065 175 W CA -0.192 57.060 57.345 -0.155 0.000 1.364 175 W CB 0.078 29.502 29.460 -0.060 0.000 1.233 175 W HN 1.109 nan 8.180 nan 0.000 0.409 176 S N 3.321 118.958 115.700 -0.105 0.000 3.859 176 S HA -0.189 4.279 4.470 -0.003 0.000 0.678 176 S C -0.392 173.972 174.600 -0.393 0.000 1.658 176 S CA 1.149 59.101 58.200 -0.413 0.000 1.761 176 S CB -0.355 62.131 63.200 -1.190 0.000 0.350 176 S HN 0.922 nan 8.310 nan 0.000 1.312 177 R N 0.294 120.562 120.500 -0.387 0.000 2.739 177 R HA 0.709 5.047 4.340 -0.003 0.000 0.271 177 R C -1.798 174.279 176.300 -0.371 0.000 1.010 177 R CA -1.029 54.874 56.100 -0.327 0.000 0.897 177 R CB 0.406 30.633 30.300 -0.123 0.000 1.236 177 R HN 0.461 nan 8.270 nan 0.000 0.466 178 Y N 1.165 121.435 120.300 -0.050 0.000 2.310 178 Y HA 0.577 5.125 4.550 -0.003 0.000 0.326 178 Y C 0.335 176.245 175.900 0.017 0.000 1.151 178 Y CA -0.857 57.233 58.100 -0.015 0.000 1.195 178 Y CB 1.382 39.850 38.460 0.014 0.000 1.210 178 Y HN 0.496 nan 8.280 nan 0.000 0.483 179 I N 5.850 126.535 120.570 0.192 0.000 2.656 179 I HA 0.426 4.594 4.170 -0.003 0.000 0.292 179 I C -2.699 173.467 176.117 0.081 0.000 1.144 179 I CA -2.801 58.576 61.300 0.127 0.000 1.038 179 I CB 2.650 40.713 38.000 0.104 0.000 1.244 179 I HN 0.356 nan 8.210 nan 0.000 0.420 180 P HA 0.074 nan 4.420 nan 0.000 0.266 180 P C -1.218 176.112 177.300 0.050 0.000 1.193 180 P CA 0.381 63.498 63.100 0.028 0.000 0.770 180 P CB 0.602 32.254 31.700 -0.080 0.000 0.836 181 E N 0.213 120.506 120.200 0.156 0.000 2.378 181 E HA 0.478 4.826 4.350 -0.003 0.000 0.265 181 E C 0.786 177.504 176.600 0.197 0.000 0.932 181 E CA -0.783 55.722 56.400 0.175 0.000 0.795 181 E CB 1.529 31.425 29.700 0.327 0.000 1.296 181 E HN 0.598 nan 8.360 nan 0.000 0.438 182 G N 1.329 110.256 108.800 0.212 0.000 2.660 182 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 0.686 175.639 174.900 0.088 0.000 1.246 182 G CA 0.957 46.160 45.100 0.172 0.000 1.000 182 G HN 0.566 nan 8.290 nan 0.000 0.550 183 M N 1.370 120.986 119.600 0.027 0.000 2.696 183 M HA 0.135 4.613 4.480 -0.003 0.000 0.220 183 M C 1.123 177.473 176.300 0.083 0.000 1.133 183 M CA 1.220 56.501 55.300 -0.032 0.000 1.016 183 M CB 0.051 32.446 32.600 -0.342 0.000 1.740 183 M HN 0.509 nan 8.290 nan 0.000 0.502 184 Q N -2.543 117.325 119.800 0.114 0.000 2.416 184 Q HA -0.234 4.105 4.340 -0.003 0.000 0.235 184 Q C 1.251 177.442 176.000 0.318 0.000 0.773 184 Q CA 1.528 57.427 55.803 0.161 0.000 1.286 184 Q CB -2.972 25.791 28.738 0.042 0.000 1.556 184 Q HN 0.858 nan 8.270 nan 0.000 0.650 185 C N -1.500 117.958 119.300 0.263 0.000 2.519 185 C HA 0.261 4.719 4.460 -0.003 0.000 0.281 185 C C 1.585 176.749 174.990 0.290 0.000 1.331 185 C CA 0.321 59.449 59.018 0.184 0.000 1.725 185 C CB -0.758 27.103 27.740 0.203 0.000 2.079 185 C HN 0.571 nan 8.230 nan 0.000 0.496 186 S N -0.431 115.492 115.700 0.373 0.000 2.646 186 S HA 0.607 5.075 4.470 -0.003 0.000 0.276 186 S C -0.709 174.113 174.600 0.371 0.000 1.222 186 S CA -0.442 57.925 58.200 0.279 0.000 1.014 186 S CB 0.786 64.047 63.200 0.101 0.000 0.991 186 S HN 0.586 nan 8.310 nan 0.000 0.533 187 c N 1.001 119.780 118.600 0.299 0.000 2.498 187 c HA 0.960 5.528 4.570 -0.003 0.000 0.316 187 c C 0.857 175.058 174.090 0.186 0.000 1.209 187 c CA 0.026 56.489 56.329 0.224 0.000 1.518 187 c CB 0.946 43.563 42.510 0.179 0.000 2.147 187 c HN 1.207 nan 8.230 nan 0.000 0.483 188 G N 2.159 111.097 108.800 0.231 0.000 2.911 188 G HA2 0.622 4.580 3.960 -0.003 0.000 0.299 188 G HA3 0.622 4.580 3.960 -0.003 0.000 0.299 188 G C -1.044 174.039 174.900 0.304 0.000 1.283 188 G CA -0.365 44.896 45.100 0.269 0.000 0.805 188 G HN 0.491 nan 8.290 nan 0.000 0.548 189 I N 0.882 121.502 120.570 0.083 0.000 2.886 189 I HA 0.230 4.398 4.170 -0.003 0.000 0.299 189 I C -0.289 175.597 176.117 -0.385 0.000 1.044 189 I CA -0.456 60.767 61.300 -0.129 0.000 1.310 189 I CB 1.453 39.416 38.000 -0.062 0.000 1.441 189 I HN 0.340 nan 8.210 nan 0.000 0.578 190 D N 3.267 123.539 120.400 -0.214 0.000 2.347 190 D HA 0.106 4.744 4.640 -0.003 0.000 0.235 190 D C -0.098 176.213 176.300 0.019 0.000 1.149 190 D CA -0.024 53.957 54.000 -0.032 0.000 0.850 190 D CB 0.598 41.430 40.800 0.054 0.000 1.061 190 D HN 0.250 nan 8.370 nan 0.000 0.487 191 Y N 2.686 123.050 120.300 0.106 0.000 2.535 191 Y HA 0.041 4.589 4.550 -0.003 0.000 0.266 191 Y C 1.504 177.340 175.900 -0.107 0.000 1.088 191 Y CA -0.201 57.897 58.100 -0.003 0.000 1.285 191 Y CB -0.579 37.715 38.460 -0.277 0.000 1.166 191 Y HN 0.406 nan 8.280 nan 0.000 0.525 192 Y N 1.204 121.598 120.300 0.157 0.000 2.181 192 Y HA -0.086 4.462 4.550 -0.003 0.000 0.288 192 Y C 1.302 177.089 175.900 -0.188 0.000 1.146 192 Y CA 0.919 58.952 58.100 -0.111 0.000 1.164 192 Y CB -0.971 37.346 38.460 -0.239 0.000 0.982 192 Y HN -0.047 nan 8.280 nan 0.000 0.515 193 T N -3.276 111.334 114.554 0.093 0.000 2.885 193 T HA 0.350 4.698 4.350 -0.003 0.000 0.285 193 T C -2.360 172.405 174.700 0.108 0.000 1.019 193 T CA -2.362 59.773 62.100 0.059 0.000 1.010 193 T CB 2.411 71.328 68.868 0.082 0.000 1.022 193 T HN -0.268 nan 8.240 nan 0.000 0.466 194 P HA -0.024 nan 4.420 nan 0.000 0.220 194 P C 0.420 177.824 177.300 0.172 0.000 1.152 194 P CA 0.525 63.684 63.100 0.098 0.000 0.812 194 P CB -0.288 31.435 31.700 0.038 0.000 0.792 195 H N 0.447 119.547 119.070 0.051 0.000 2.104 195 H HA -0.189 4.366 4.556 -0.003 0.000 0.298 195 H C 0.598 175.960 175.328 0.055 0.000 0.809 195 H CA 0.091 56.168 56.048 0.048 0.000 0.987 195 H CB -0.469 29.324 29.762 0.051 0.000 1.542 195 H HN 0.284 nan 8.280 nan 0.000 0.279 196 E N 2.762 122.915 120.200 -0.080 0.000 2.160 196 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 196 E C 2.018 178.502 176.600 -0.193 0.000 0.991 196 E CA 1.035 57.383 56.400 -0.087 0.000 0.810 196 E CB -0.007 29.657 29.700 -0.060 0.000 0.742 196 E HN 0.741 nan 8.360 nan 0.000 0.466 197 E N 0.186 120.111 120.200 -0.458 0.000 2.169 197 E HA -0.235 4.113 4.350 -0.003 0.000 0.202 197 E C 1.386 177.850 176.600 -0.227 0.000 1.016 197 E CA 1.821 57.956 56.400 -0.442 0.000 0.817 197 E CB 0.082 29.319 29.700 -0.772 0.000 0.736 197 E HN 0.346 nan 8.360 nan 0.000 0.462 198 T N -3.707 110.766 114.554 -0.135 0.000 3.111 198 T HA 0.174 4.522 4.350 -0.003 0.000 0.284 198 T C -0.059 174.764 174.700 0.205 0.000 0.983 198 T CA 0.153 62.312 62.100 0.098 0.000 0.900 198 T CB -0.401 68.592 68.868 0.208 0.000 1.132 198 T HN 0.216 nan 8.240 nan 0.000 0.531 199 N N 2.913 121.701 118.700 0.146 0.000 2.686 199 N HA -0.174 4.564 4.740 -0.003 0.000 0.261 199 N C 0.409 176.121 175.510 0.337 0.000 1.001 199 N CA 0.372 53.553 53.050 0.218 0.000 0.764 199 N CB -0.688 37.923 38.487 0.207 0.000 0.898 199 N HN 0.418 nan 8.380 nan 0.000 0.544 200 N N 0.565 119.431 118.700 0.278 0.000 2.348 200 N HA -0.162 4.576 4.740 -0.003 0.000 0.185 200 N C 1.305 177.024 175.510 0.348 0.000 1.019 200 N CA 0.868 54.082 53.050 0.274 0.000 0.880 200 N CB 0.082 38.708 38.487 0.232 0.000 0.965 200 N HN 0.530 nan 8.380 nan 0.000 0.437 201 E N 0.931 121.333 120.200 0.337 0.000 2.017 201 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 201 E C 2.160 178.983 176.600 0.372 0.000 0.997 201 E CA 1.365 57.986 56.400 0.368 0.000 0.804 201 E CB -0.521 29.324 29.700 0.242 0.000 0.757 201 E HN 0.502 nan 8.360 nan 0.000 0.448 202 S N 0.845 116.777 115.700 0.387 0.000 2.348 202 S HA -0.185 4.283 4.470 -0.003 0.000 0.221 202 S C 2.108 176.995 174.600 0.478 0.000 1.033 202 S CA 1.184 59.642 58.200 0.430 0.000 1.010 202 S CB -0.942 62.537 63.200 0.464 0.000 0.891 202 S HN 0.239 nan 8.310 nan 0.000 0.442 203 F N 2.583 122.753 119.950 0.367 0.000 2.154 203 F HA -0.116 4.409 4.527 -0.003 0.000 0.301 203 F C 2.208 177.932 175.800 -0.126 0.000 1.087 203 F CA 1.464 59.331 58.000 -0.223 0.000 1.274 203 F CB -0.448 38.107 39.000 -0.741 0.000 1.009 203 F HN 0.086 nan 8.300 nan 0.000 0.485 204 V N 0.474 120.344 119.914 -0.073 0.000 2.453 204 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 204 V C 2.316 178.124 176.094 -0.475 0.000 1.048 204 V CA 1.958 64.010 62.300 -0.413 0.000 1.049 204 V CB -0.495 30.932 31.823 -0.660 0.000 0.672 204 V HN 0.349 nan 8.190 nan 0.000 0.457 205 I N -0.848 119.628 120.570 -0.157 0.000 2.439 205 I HA -0.215 3.953 4.170 -0.003 0.000 0.251 205 I C 2.430 178.566 176.117 0.032 0.000 1.139 205 I CA 1.467 62.769 61.300 0.003 0.000 1.438 205 I CB -0.479 37.607 38.000 0.144 0.000 1.085 205 I HN 0.394 nan 8.210 nan 0.000 0.427 206 Y N 1.906 122.123 120.300 -0.138 0.000 2.207 206 Y HA -0.231 4.317 4.550 -0.003 0.000 0.287 206 Y C 2.341 178.089 175.900 -0.253 0.000 1.156 206 Y CA 1.648 59.651 58.100 -0.162 0.000 1.182 206 Y CB -0.136 38.189 38.460 -0.226 0.000 0.979 206 Y HN 0.048 nan 8.280 nan 0.000 0.521 207 M N -2.087 117.199 119.600 -0.523 0.000 2.486 207 M HA -0.031 4.447 4.480 -0.003 0.000 0.264 207 M C 1.204 177.446 176.300 -0.095 0.000 1.125 207 M CA 0.623 55.633 55.300 -0.483 0.000 1.144 207 M CB -0.469 31.822 32.600 -0.515 0.000 1.353 207 M HN 0.184 nan 8.290 nan 0.000 0.466 208 F N 0.807 120.634 119.950 -0.206 0.000 2.771 208 F HA 0.003 4.528 4.527 -0.003 0.000 0.299 208 F C 1.821 177.601 175.800 -0.033 0.000 1.177 208 F CA 0.393 58.299 58.000 -0.156 0.000 1.450 208 F CB -0.556 38.327 39.000 -0.196 0.000 1.114 208 F HN -0.116 nan 8.300 nan 0.000 0.587 209 V N -2.640 117.351 119.914 0.128 0.000 3.442 209 V HA -0.012 4.106 4.120 -0.003 0.000 0.205 209 V C 1.912 178.005 176.094 -0.002 0.000 1.320 209 V CA 0.442 62.789 62.300 0.078 0.000 1.306 209 V CB -0.264 31.602 31.823 0.071 0.000 1.267 209 V HN -0.183 nan 8.190 nan 0.000 0.538 210 V N 0.631 120.477 119.914 -0.112 0.000 2.720 210 V HA -0.141 3.977 4.120 -0.003 0.000 0.256 210 V C 1.763 177.712 176.094 -0.243 0.000 1.082 210 V CA 1.854 64.036 62.300 -0.197 0.000 1.101 210 V CB -0.828 30.785 31.823 -0.349 0.000 0.693 210 V HN 0.637 nan 8.190 nan 0.000 0.479 211 H N -3.331 115.618 119.070 -0.202 0.000 2.785 211 H HA 0.332 4.886 4.556 -0.003 0.000 0.268 211 H C 0.885 176.065 175.328 -0.246 0.000 1.153 211 H CA -0.188 55.688 56.048 -0.287 0.000 1.111 211 H CB 1.102 30.673 29.762 -0.318 0.000 1.633 211 H HN 0.501 nan 8.280 nan 0.000 0.576 212 F N -0.672 119.171 119.950 -0.178 0.000 1.811 212 F HA 0.166 4.692 4.527 -0.003 0.000 0.232 212 F C 1.573 177.287 175.800 -0.145 0.000 1.232 212 F CA -0.050 57.852 58.000 -0.164 0.000 1.312 212 F CB -0.418 38.554 39.000 -0.047 0.000 1.880 212 F HN -0.123 nan 8.300 nan 0.000 0.287 213 I N 1.632 122.284 120.570 0.137 0.000 2.145 213 I HA -0.354 3.814 4.170 -0.003 0.000 0.244 213 I C 2.132 178.198 176.117 -0.086 0.000 1.075 213 I CA 2.191 63.503 61.300 0.019 0.000 1.332 213 I CB -0.426 37.633 38.000 0.097 0.000 1.033 213 I HN 0.293 nan 8.210 nan 0.000 0.410 214 I N 0.349 120.885 120.570 -0.056 0.000 2.113 214 I HA -0.199 3.969 4.170 -0.003 0.000 0.238 214 I C -0.395 175.666 176.117 -0.093 0.000 1.070 214 I CA 1.595 62.876 61.300 -0.032 0.000 1.332 214 I CB -1.809 36.218 38.000 0.045 0.000 1.044 214 I HN 0.123 nan 8.210 nan 0.000 0.402 215 P HA -0.176 nan 4.420 nan 0.000 0.217 215 P C 1.926 179.025 177.300 -0.335 0.000 1.148 215 P CA 1.231 64.131 63.100 -0.334 0.000 0.828 215 P CB 0.035 31.259 31.700 -0.794 0.000 0.783 216 L N -1.100 119.871 121.223 -0.420 0.000 2.012 216 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 216 L C 2.291 179.100 176.870 -0.102 0.000 1.073 216 L CA 1.997 56.601 54.840 -0.394 0.000 0.748 216 L CB -1.290 40.488 42.059 -0.467 0.000 0.891 216 L HN 0.032 nan 8.230 nan 0.000 0.431 217 I N -1.002 119.564 120.570 -0.008 0.000 2.058 217 I HA -0.294 3.874 4.170 -0.003 0.000 0.235 217 I C 2.537 178.734 176.117 0.135 0.000 1.053 217 I CA 1.025 62.397 61.300 0.119 0.000 1.313 217 I CB -0.825 37.212 38.000 0.061 0.000 1.039 217 I HN -0.036 nan 8.210 nan 0.000 0.396 218 V N 1.374 121.308 119.914 0.034 0.000 2.311 218 V HA -0.345 3.773 4.120 -0.003 0.000 0.259 218 V C 2.241 178.382 176.094 0.079 0.000 1.086 218 V CA 2.316 64.624 62.300 0.013 0.000 1.078 218 V CB -0.642 31.196 31.823 0.025 0.000 0.668 218 V HN 0.365 nan 8.190 nan 0.000 0.452 219 I N -2.377 118.210 120.570 0.028 0.000 2.270 219 I HA -0.091 4.078 4.170 -0.003 0.000 0.239 219 I C 2.244 178.439 176.117 0.130 0.000 1.080 219 I CA 1.112 62.412 61.300 0.000 0.000 1.383 219 I CB -0.433 37.445 38.000 -0.204 0.000 1.097 219 I HN 0.165 nan 8.210 nan 0.000 0.420 220 F N 1.069 121.054 119.950 0.058 0.000 2.120 220 F HA -0.301 4.224 4.527 -0.003 0.000 0.300 220 F C 2.389 178.310 175.800 0.203 0.000 1.095 220 F CA 1.570 59.639 58.000 0.114 0.000 1.249 220 F CB -0.935 38.099 39.000 0.057 0.000 0.995 220 F HN 0.025 nan 8.300 nan 0.000 0.480 221 F N 0.201 120.298 119.950 0.244 0.000 2.026 221 F HA -0.295 4.230 4.527 -0.003 0.000 0.296 221 F C 2.787 178.640 175.800 0.088 0.000 1.133 221 F CA 1.931 60.000 58.000 0.115 0.000 1.188 221 F CB -1.314 37.707 39.000 0.035 0.000 0.968 221 F HN 0.092 nan 8.300 nan 0.000 0.476 222 C N 0.332 119.930 119.300 0.496 0.000 2.403 222 C HA -0.262 4.196 4.460 -0.003 0.000 0.282 222 C C 2.694 177.809 174.990 0.207 0.000 1.297 222 C CA 1.278 60.474 59.018 0.297 0.000 1.785 222 C CB -2.241 25.634 27.740 0.226 0.000 1.963 222 C HN 0.675 nan 8.230 nan 0.000 0.507 223 Y N 1.489 121.859 120.300 0.117 0.000 2.439 223 Y HA 0.172 4.720 4.550 -0.003 0.000 0.292 223 Y C 2.159 178.090 175.900 0.052 0.000 1.130 223 Y CA 1.440 59.601 58.100 0.101 0.000 1.254 223 Y CB -0.699 37.851 38.460 0.150 0.000 1.000 223 Y HN 0.283 nan 8.280 nan 0.000 0.554 224 G N -0.347 108.352 108.800 -0.167 0.000 2.408 224 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.215 224 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.215 224 G C 1.371 176.118 174.900 -0.256 0.000 1.156 224 G CA 0.366 45.285 45.100 -0.302 0.000 0.793 224 G HN 0.295 nan 8.290 nan 0.000 0.535 225 Q N 0.151 119.836 119.800 -0.192 0.000 2.061 225 Q HA -0.027 4.311 4.340 -0.003 0.000 0.204 225 Q C 1.789 177.818 176.000 0.048 0.000 0.984 225 Q CA 0.776 56.589 55.803 0.016 0.000 0.846 225 Q CB -0.545 28.390 28.738 0.329 0.000 0.902 225 Q HN 0.398 nan 8.270 nan 0.000 0.421 226 L N 0.777 122.012 121.223 0.019 0.000 2.777 226 L HA 0.036 4.374 4.340 -0.003 0.000 0.244 226 L C 1.573 178.364 176.870 -0.133 0.000 1.235 226 L CA 0.290 55.115 54.840 -0.025 0.000 1.062 226 L CB -0.354 41.720 42.059 0.026 0.000 1.340 226 L HN -0.045 nan 8.230 nan 0.000 0.439 227 V N -0.931 118.895 119.914 -0.146 0.000 2.492 227 V HA -0.125 3.993 4.120 -0.003 0.000 0.241 227 V C 1.946 178.038 176.094 -0.003 0.000 1.041 227 V CA 1.048 63.249 62.300 -0.166 0.000 1.057 227 V CB 0.091 31.800 31.823 -0.190 0.000 0.711 227 V HN 0.481 nan 8.190 nan 0.000 0.468 228 F N 1.574 121.466 119.950 -0.097 0.000 2.149 228 F HA 0.007 4.532 4.527 -0.003 0.000 0.294 228 F C 1.982 177.754 175.800 -0.048 0.000 1.095 228 F CA 1.808 59.771 58.000 -0.061 0.000 1.276 228 F CB -1.021 37.949 39.000 -0.050 0.000 1.023 228 F HN 0.303 nan 8.300 nan 0.000 0.480 229 T N 0.535 114.940 114.554 -0.248 0.000 6.126 229 T HA -0.077 4.271 4.350 -0.003 0.000 0.373 229 T C 0.721 175.281 174.700 -0.233 0.000 0.848 229 T CA 0.285 62.185 62.100 -0.332 0.000 1.066 229 T CB -1.018 67.753 68.868 -0.162 0.000 1.056 229 T HN 0.059 nan 8.240 nan 0.000 0.294 230 V N 2.469 122.301 119.914 -0.136 0.000 2.655 230 V HA 0.271 4.389 4.120 -0.003 0.000 0.300 230 V C -0.174 175.886 176.094 -0.055 0.000 1.044 230 V CA 0.095 62.343 62.300 -0.086 0.000 1.095 230 V CB -0.115 31.680 31.823 -0.047 0.000 0.952 230 V HN 0.693 nan 8.190 nan 0.000 0.485 231 K N 4.305 124.683 120.400 -0.036 0.000 2.208 231 K HA 0.544 4.863 4.320 -0.003 0.000 0.240 231 K C 0.902 177.520 176.600 0.030 0.000 1.088 231 K CA -0.818 55.469 56.287 -0.001 0.000 0.902 231 K CB 0.694 33.191 32.500 -0.005 0.000 1.355 231 K HN 0.471 nan 8.250 nan 0.000 0.526 232 E N 0.672 120.903 120.200 0.051 0.000 2.106 232 E HA -0.062 4.286 4.350 -0.003 0.000 0.192 232 E C 0.278 176.898 176.600 0.033 0.000 0.984 232 E CA 0.601 57.034 56.400 0.055 0.000 0.806 232 E CB -0.118 29.621 29.700 0.066 0.000 0.750 232 E HN 0.573 nan 8.360 nan 0.000 0.458 233 A N 1.567 124.401 122.820 0.023 0.000 2.526 233 A HA 0.274 4.592 4.320 -0.003 0.000 0.267 233 A C 0.015 177.603 177.584 0.005 0.000 1.095 233 A CA 0.786 52.831 52.037 0.013 0.000 0.775 233 A CB -0.256 18.749 19.000 0.008 0.000 1.036 233 A HN 0.138 nan 8.150 nan 0.000 0.510 234 A N 3.159 125.984 122.820 0.009 0.000 2.457 234 A HA 0.701 5.019 4.320 -0.003 0.000 0.283 234 A C 0.409 177.996 177.584 0.005 0.000 1.166 234 A CA 0.109 52.149 52.037 0.005 0.000 0.740 234 A CB 0.343 19.349 19.000 0.010 0.000 1.181 234 A HN 2.013 nan 8.150 nan 0.000 0.446 235 A N 2.096 124.917 122.820 0.001 0.000 2.256 235 A HA 0.532 4.850 4.320 -0.003 0.000 0.276 235 A C 0.945 178.531 177.584 0.003 0.000 1.259 235 A CA 0.278 52.316 52.037 0.002 0.000 0.813 235 A CB -0.188 18.812 19.000 -0.001 0.000 1.200 235 A HN 1.109 nan 8.150 nan 0.000 0.506 236 Q N -0.870 118.931 119.800 0.003 0.000 2.677 236 Q HA 0.291 4.629 4.340 -0.003 0.000 0.187 236 Q C -0.672 175.329 176.000 0.002 0.000 1.146 236 Q CA 0.079 55.884 55.803 0.003 0.000 1.224 236 Q CB -0.777 27.963 28.738 0.003 0.000 1.268 236 Q HN 0.524 nan 8.270 nan 0.000 0.674 237 Q N 1.127 120.928 119.800 0.002 0.000 2.604 237 Q HA -0.063 4.275 4.340 -0.003 0.000 0.307 237 Q C -0.805 175.195 176.000 -0.001 0.000 1.208 237 Q CA 1.529 57.332 55.803 0.001 0.000 1.059 237 Q CB -0.877 27.862 28.738 0.001 0.000 1.127 237 Q HN 0.522 nan 8.270 nan 0.000 0.425 238 Q N 0.583 120.382 119.800 -0.002 0.000 2.782 238 Q HA -0.195 4.143 4.340 -0.003 0.000 0.031 238 Q C -0.781 175.214 176.000 -0.007 0.000 1.573 238 Q CA 0.576 56.376 55.803 -0.005 0.000 0.238 238 Q CB -0.456 28.279 28.738 -0.005 0.000 2.981 238 Q HN 0.617 nan 8.270 nan 0.000 0.314 239 E N -0.007 120.186 120.200 -0.012 0.000 2.642 239 E HA 0.275 4.623 4.350 -0.003 0.000 0.206 239 E C -0.418 176.170 176.600 -0.021 0.000 0.939 239 E CA 0.743 57.134 56.400 -0.016 0.000 1.372 239 E CB 1.030 30.718 29.700 -0.019 0.000 1.334 239 E HN 0.538 nan 8.360 nan 0.000 0.709 240 S N -0.550 115.138 115.700 -0.020 0.000 4.290 240 S HA 0.543 5.011 4.470 -0.003 0.000 0.079 240 S C -1.343 173.246 174.600 -0.018 0.000 0.853 240 S CA 0.321 58.508 58.200 -0.021 0.000 0.917 240 S CB -0.747 62.434 63.200 -0.031 0.000 0.771 240 S HN 0.849 nan 8.310 nan 0.000 0.755 241 A N -0.572 122.240 122.820 -0.014 0.000 2.078 241 A HA 0.285 4.603 4.320 -0.003 0.000 0.568 241 A C 0.566 178.144 177.584 -0.010 0.000 0.224 241 A CA 0.086 52.116 52.037 -0.011 0.000 0.259 241 A CB -1.263 17.729 19.000 -0.013 0.000 3.233 241 A HN 0.429 nan 8.150 nan 0.000 0.482 242 T N 1.208 115.758 114.554 -0.007 0.000 2.977 242 T HA -0.080 4.268 4.350 -0.003 0.000 0.271 242 T C 1.946 176.643 174.700 -0.004 0.000 1.105 242 T CA 2.267 64.364 62.100 -0.004 0.000 1.116 242 T CB -0.119 68.748 68.868 -0.002 0.000 0.878 242 T HN 1.187 nan 8.240 nan 0.000 0.509 243 T N 0.978 115.528 114.554 -0.006 0.000 2.904 243 T HA -0.083 4.265 4.350 -0.003 0.000 0.267 243 T C 2.001 176.695 174.700 -0.010 0.000 1.059 243 T CA 0.989 63.085 62.100 -0.006 0.000 1.137 243 T CB -0.190 68.674 68.868 -0.008 0.000 0.879 243 T HN 0.340 nan 8.240 nan 0.000 0.467 244 Q N 0.237 120.029 119.800 -0.014 0.000 2.212 244 Q HA -0.002 4.336 4.340 -0.003 0.000 0.199 244 Q C 2.047 178.037 176.000 -0.017 0.000 0.950 244 Q CA 1.322 57.113 55.803 -0.020 0.000 0.863 244 Q CB -0.153 28.569 28.738 -0.026 0.000 0.944 244 Q HN 0.354 nan 8.270 nan 0.000 0.465 245 K N 0.034 120.427 120.400 -0.011 0.000 2.365 245 K HA 0.163 4.481 4.320 -0.003 0.000 0.197 245 K C 1.553 178.153 176.600 0.000 0.000 1.042 245 K CA 0.881 57.164 56.287 -0.007 0.000 0.987 245 K CB -0.075 32.422 32.500 -0.006 0.000 0.779 245 K HN 0.211 nan 8.250 nan 0.000 0.484 246 A N 0.246 123.067 122.820 0.001 0.000 2.081 246 A HA 0.047 4.366 4.320 -0.003 0.000 0.214 246 A C 1.604 179.194 177.584 0.009 0.000 1.158 246 A CA 0.704 52.745 52.037 0.008 0.000 0.724 246 A CB -0.166 18.839 19.000 0.007 0.000 0.826 246 A HN 0.189 nan 8.150 nan 0.000 0.463 247 E N 0.604 120.806 120.200 0.002 0.000 2.216 247 E HA -0.041 4.307 4.350 -0.003 0.000 0.192 247 E C 1.308 177.911 176.600 0.006 0.000 0.988 247 E CA 0.614 57.015 56.400 0.002 0.000 0.834 247 E CB -0.135 29.560 29.700 -0.008 0.000 0.772 247 E HN 0.604 nan 8.360 nan 0.000 0.479 248 K N 0.789 121.191 120.400 0.005 0.000 2.555 248 K HA -0.110 4.208 4.320 -0.003 0.000 0.193 248 K C 1.726 178.339 176.600 0.022 0.000 1.032 248 K CA 0.839 57.132 56.287 0.010 0.000 1.004 248 K CB 0.140 32.642 32.500 0.002 0.000 0.804 248 K HN 0.226 nan 8.250 nan 0.000 0.496 249 E N 0.055 120.270 120.200 0.024 0.000 2.307 249 E HA -0.034 4.314 4.350 -0.003 0.000 0.195 249 E C 1.569 178.195 176.600 0.042 0.000 0.975 249 E CA 0.152 56.572 56.400 0.034 0.000 0.878 249 E CB -0.050 29.670 29.700 0.033 0.000 0.845 249 E HN -0.095 nan 8.360 nan 0.000 0.488 250 V N 1.313 121.249 119.914 0.036 0.000 2.667 250 V HA -0.163 3.955 4.120 -0.003 0.000 0.252 250 V C 2.040 178.154 176.094 0.034 0.000 1.065 250 V CA 1.991 64.314 62.300 0.038 0.000 1.083 250 V CB -0.551 31.285 31.823 0.023 0.000 0.692 250 V HN 0.402 nan 8.190 nan 0.000 0.468 251 T N -0.337 114.238 114.554 0.035 0.000 2.894 251 T HA -0.046 4.302 4.350 -0.003 0.000 0.258 251 T C 1.952 176.687 174.700 0.059 0.000 1.043 251 T CA 0.728 62.857 62.100 0.048 0.000 1.141 251 T CB -0.187 68.711 68.868 0.050 0.000 0.873 251 T HN 0.372 nan 8.240 nan 0.000 0.449 252 R N 0.528 121.060 120.500 0.054 0.000 2.328 252 R HA 0.128 4.466 4.340 -0.003 0.000 0.207 252 R C 2.176 178.508 176.300 0.053 0.000 1.056 252 R CA 0.630 56.764 56.100 0.056 0.000 1.016 252 R CB -0.283 30.047 30.300 0.049 0.000 0.872 252 R HN 0.435 nan 8.270 nan 0.000 0.471 253 M N -0.098 119.534 119.600 0.053 0.000 2.384 253 M HA -0.068 4.410 4.480 -0.003 0.000 0.258 253 M C 1.944 178.269 176.300 0.042 0.000 1.130 253 M CA 1.097 56.431 55.300 0.057 0.000 1.187 253 M CB 0.141 32.784 32.600 0.072 0.000 1.307 253 M HN -0.115 nan 8.290 nan 0.000 0.468 254 V N 1.666 121.597 119.914 0.029 0.000 2.277 254 V HA -0.368 3.750 4.120 -0.003 0.000 0.253 254 V C 2.381 178.473 176.094 -0.003 0.000 1.067 254 V CA 2.313 64.617 62.300 0.008 0.000 1.047 254 V CB -0.856 30.971 31.823 0.007 0.000 0.649 254 V HN 0.540 nan 8.190 nan 0.000 0.447 255 I N -0.766 119.809 120.570 0.008 0.000 2.091 255 I HA -0.285 3.883 4.170 -0.003 0.000 0.239 255 I C 2.390 178.484 176.117 -0.039 0.000 1.061 255 I CA 1.696 62.975 61.300 -0.036 0.000 1.317 255 I CB -0.364 37.633 38.000 -0.003 0.000 1.031 255 I HN 0.244 nan 8.210 nan 0.000 0.401 256 I N 0.431 121.002 120.570 0.002 0.000 2.151 256 I HA -0.342 3.826 4.170 -0.003 0.000 0.243 256 I C 2.680 178.811 176.117 0.024 0.000 1.080 256 I CA 1.890 63.198 61.300 0.013 0.000 1.339 256 I CB -1.042 36.980 38.000 0.037 0.000 1.039 256 I HN 0.308 nan 8.210 nan 0.000 0.409 257 M N -0.168 119.460 119.600 0.047 0.000 2.108 257 M HA -0.223 4.255 4.480 -0.003 0.000 0.257 257 M C 2.396 178.751 176.300 0.092 0.000 1.071 257 M CA 1.598 56.957 55.300 0.098 0.000 1.093 257 M CB -0.791 31.855 32.600 0.077 0.000 1.345 257 M HN 0.082 nan 8.290 nan 0.000 0.403 258 V N 0.652 120.568 119.914 0.004 0.000 2.343 258 V HA -0.260 3.859 4.120 -0.003 0.000 0.247 258 V C 2.447 178.548 176.094 0.013 0.000 1.051 258 V CA 1.376 63.650 62.300 -0.043 0.000 1.036 258 V CB -0.657 31.057 31.823 -0.181 0.000 0.654 258 V HN 0.361 nan 8.190 nan 0.000 0.451 259 I N 1.024 121.579 120.570 -0.025 0.000 2.091 259 I HA -0.283 3.885 4.170 -0.003 0.000 0.239 259 I C 2.691 178.800 176.117 -0.013 0.000 1.061 259 I CA 2.190 63.482 61.300 -0.014 0.000 1.317 259 I CB -1.725 36.263 38.000 -0.020 0.000 1.031 259 I HN 0.347 nan 8.210 nan 0.000 0.401 260 A N -0.474 122.296 122.820 -0.084 0.000 2.245 260 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 260 A C 2.169 179.508 177.584 -0.407 0.000 1.171 260 A CA 1.451 53.270 52.037 -0.364 0.000 0.688 260 A CB -0.880 17.835 19.000 -0.474 0.000 0.781 260 A HN 0.477 nan 8.150 nan 0.000 0.479 261 F N -0.651 119.223 119.950 -0.126 0.000 2.315 261 F HA 0.254 4.779 4.527 -0.003 0.000 0.284 261 F C 1.215 177.149 175.800 0.224 0.000 1.049 261 F CA 0.492 58.579 58.000 0.146 0.000 1.323 261 F CB 0.103 39.169 39.000 0.110 0.000 1.113 261 F HN 0.025 nan 8.300 nan 0.000 0.544 262 L N 1.143 122.575 121.223 0.349 0.000 2.855 262 L HA 0.025 4.363 4.340 -0.003 0.000 0.257 262 L C 0.710 177.673 176.870 0.155 0.000 1.206 262 L CA 0.478 55.475 54.840 0.263 0.000 1.042 262 L CB -0.587 41.570 42.059 0.164 0.000 1.321 262 L HN 0.390 nan 8.230 nan 0.000 0.417 263 I N -3.153 117.471 120.570 0.090 0.000 4.922 263 I HA -0.078 4.090 4.170 -0.003 0.000 0.331 263 I C 1.749 177.947 176.117 0.135 0.000 1.260 263 I CA 0.147 61.508 61.300 0.101 0.000 1.366 263 I CB 0.778 38.813 38.000 0.057 0.000 1.386 263 I HN 0.259 nan 8.210 nan 0.000 0.483 264 C N 0.032 119.233 119.300 -0.165 0.000 2.563 264 C HA 0.049 4.507 4.460 -0.003 0.000 0.268 264 C C 1.773 176.234 174.990 -0.881 0.000 1.365 264 C CA 0.310 58.961 59.018 -0.611 0.000 1.754 264 C CB -0.825 26.447 27.740 -0.780 0.000 1.932 264 C HN 0.689 nan 8.230 nan 0.000 0.536 265 W N -1.846 119.384 121.300 -0.116 0.000 3.792 265 W HA 0.324 4.982 4.660 -0.003 0.000 0.217 265 W C 1.793 178.400 176.519 0.146 0.000 1.098 265 W CA -0.279 57.044 57.345 -0.036 0.000 1.657 265 W CB -0.786 28.536 29.460 -0.230 0.000 0.773 265 W HN -0.137 nan 8.180 nan 0.000 0.836 266 L N 2.403 123.837 121.223 0.352 0.000 2.051 266 L HA -0.165 4.173 4.340 -0.003 0.000 0.214 266 L C -0.321 176.666 176.870 0.194 0.000 1.076 266 L CA 2.062 57.066 54.840 0.273 0.000 0.758 266 L CB -2.338 39.860 42.059 0.231 0.000 0.890 266 L HN -0.143 nan 8.230 nan 0.000 0.433 267 P HA -0.246 nan 4.420 nan 0.000 0.221 267 P C 1.424 178.822 177.300 0.162 0.000 1.145 267 P CA 1.648 64.828 63.100 0.133 0.000 0.795 267 P CB -0.043 31.721 31.700 0.106 0.000 0.775 268 Y N 0.587 120.937 120.300 0.084 0.000 2.353 268 Y HA 0.341 4.889 4.550 -0.003 0.000 0.294 268 Y C 2.659 178.619 175.900 0.100 0.000 1.135 268 Y CA 1.218 59.371 58.100 0.089 0.000 1.176 268 Y CB -0.781 37.742 38.460 0.105 0.000 1.124 268 Y HN -0.110 nan 8.280 nan 0.000 0.537 269 A N 0.667 123.661 122.820 0.289 0.000 1.948 269 A HA -0.165 4.153 4.320 -0.003 0.000 0.220 269 A C 2.339 179.861 177.584 -0.103 0.000 1.177 269 A CA 1.989 54.054 52.037 0.046 0.000 0.636 269 A CB -1.744 17.194 19.000 -0.102 0.000 0.815 269 A HN 0.649 nan 8.150 nan 0.000 0.449 270 G N -0.621 108.165 108.800 -0.023 0.000 2.433 270 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.216 270 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.216 270 G C 1.531 176.467 174.900 0.060 0.000 1.186 270 G CA 1.200 46.321 45.100 0.035 0.000 0.779 270 G HN 0.321 nan 8.290 nan 0.000 0.543 271 V N 1.764 121.643 119.914 -0.058 0.000 2.282 271 V HA -0.212 3.906 4.120 -0.003 0.000 0.249 271 V C 3.359 179.309 176.094 -0.239 0.000 1.057 271 V CA 2.254 64.438 62.300 -0.193 0.000 1.032 271 V CB -0.959 30.607 31.823 -0.428 0.000 0.645 271 V HN 0.484 nan 8.190 nan 0.000 0.447 272 A N -1.034 121.556 122.820 -0.383 0.000 1.972 272 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 272 A C 2.075 179.480 177.584 -0.299 0.000 1.169 272 A CA 1.902 53.635 52.037 -0.506 0.000 0.635 272 A CB -0.618 17.952 19.000 -0.717 0.000 0.810 272 A HN 0.559 nan 8.150 nan 0.000 0.446 273 F N -1.291 118.562 119.950 -0.161 0.000 2.293 273 F HA -0.015 4.510 4.527 -0.003 0.000 0.297 273 F C 1.922 177.749 175.800 0.045 0.000 1.089 273 F CA 1.063 59.054 58.000 -0.015 0.000 1.377 273 F CB -0.368 38.491 39.000 -0.235 0.000 1.051 273 F HN 0.372 nan 8.300 nan 0.000 0.511 274 Y N 0.435 120.674 120.300 -0.102 0.000 2.263 274 Y HA -0.047 4.501 4.550 -0.003 0.000 0.292 274 Y C 2.048 177.862 175.900 -0.143 0.000 1.130 274 Y CA 1.669 59.682 58.100 -0.145 0.000 1.179 274 Y CB -0.496 37.957 38.460 -0.012 0.000 0.998 274 Y HN 0.081 nan 8.280 nan 0.000 0.532 275 I N -0.844 119.560 120.570 -0.277 0.000 2.493 275 I HA -0.249 3.919 4.170 -0.003 0.000 0.254 275 I C 1.947 177.827 176.117 -0.396 0.000 1.160 275 I CA 0.986 62.008 61.300 -0.464 0.000 1.445 275 I CB -0.364 37.376 38.000 -0.434 0.000 1.086 275 I HN 0.239 nan 8.210 nan 0.000 0.433 276 F N 1.910 121.591 119.950 -0.448 0.000 2.128 276 F HA -0.207 4.318 4.527 -0.003 0.000 0.295 276 F C 2.778 178.374 175.800 -0.339 0.000 1.100 276 F CA 1.917 59.710 58.000 -0.344 0.000 1.260 276 F CB -0.596 38.239 39.000 -0.275 0.000 1.009 276 F HN 0.072 nan 8.300 nan 0.000 0.476 277 T N -2.683 111.671 114.554 -0.332 0.000 3.155 277 T HA -0.111 4.237 4.350 -0.003 0.000 0.264 277 T C -0.040 174.258 174.700 -0.671 0.000 1.160 277 T CA 1.098 62.912 62.100 -0.477 0.000 1.075 277 T CB -0.805 67.758 68.868 -0.508 0.000 0.921 277 T HN 0.403 nan 8.240 nan 0.000 0.533 278 H N 0.393 119.113 119.070 -0.583 0.000 2.695 278 H HA 0.339 4.893 4.556 -0.003 0.000 0.222 278 H C -0.587 174.477 175.328 -0.439 0.000 1.412 278 H CA -0.674 55.065 56.048 -0.515 0.000 1.347 278 H CB 0.008 29.339 29.762 -0.718 0.000 1.858 278 H HN 0.329 nan 8.280 nan 0.000 0.519 279 Q N 1.098 120.725 119.800 -0.287 0.000 3.107 279 Q HA 0.304 4.642 4.340 -0.003 0.000 0.268 279 Q C 0.695 176.667 176.000 -0.047 0.000 1.382 279 Q CA 0.441 56.113 55.803 -0.218 0.000 0.927 279 Q CB 0.132 28.718 28.738 -0.253 0.000 1.755 279 Q HN 0.896 nan 8.270 nan 0.000 0.545 280 G N -0.554 108.307 108.800 0.101 0.000 3.942 280 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.219 280 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.219 280 G C 0.314 175.442 174.900 0.381 0.000 0.869 280 G CA 0.001 45.271 45.100 0.284 0.000 0.851 280 G HN 0.430 nan 8.290 nan 0.000 0.560 281 S N 0.175 116.044 115.700 0.282 0.000 2.639 281 S HA 0.134 4.602 4.470 -0.003 0.000 0.252 281 S C -0.004 174.925 174.600 0.549 0.000 1.413 281 S CA 0.947 59.336 58.200 0.315 0.000 0.974 281 S CB 0.689 64.007 63.200 0.196 0.000 0.899 281 S HN 0.193 nan 8.310 nan 0.000 0.562 282 D N 1.670 122.305 120.400 0.392 0.000 2.524 282 D HA 0.343 4.981 4.640 -0.003 0.000 0.222 282 D C -0.763 175.747 176.300 0.350 0.000 1.142 282 D CA -0.447 53.736 54.000 0.304 0.000 0.973 282 D CB -0.900 39.983 40.800 0.139 0.000 1.025 282 D HN 0.378 nan 8.370 nan 0.000 0.519 283 F N -0.148 119.907 119.950 0.174 0.000 2.507 283 F HA 0.868 5.393 4.527 -0.003 0.000 0.327 283 F C 0.422 176.374 175.800 0.253 0.000 1.068 283 F CA -1.825 56.284 58.000 0.181 0.000 0.965 283 F CB 0.718 39.987 39.000 0.449 0.000 1.192 283 F HN 0.016 nan 8.300 nan 0.000 0.476 284 G N 0.541 109.474 108.800 0.221 0.000 2.509 284 G HA2 0.567 4.525 3.960 -0.003 0.000 0.328 284 G HA3 0.567 4.525 3.960 -0.003 0.000 0.328 284 G C -2.196 172.852 174.900 0.246 0.000 1.194 284 G CA -1.981 43.207 45.100 0.146 0.000 0.967 284 G HN 0.484 nan 8.290 nan 0.000 0.488 285 P HA -0.105 nan 4.420 nan 0.000 0.216 285 P C 1.739 179.131 177.300 0.153 0.000 1.150 285 P CA 0.735 63.923 63.100 0.147 0.000 0.837 285 P CB 0.274 32.011 31.700 0.061 0.000 0.786 286 I N -1.226 119.421 120.570 0.129 0.000 2.454 286 I HA -0.188 3.980 4.170 -0.003 0.000 0.254 286 I C 2.356 178.605 176.117 0.220 0.000 1.156 286 I CA 0.857 62.217 61.300 0.100 0.000 1.433 286 I CB -1.617 36.418 38.000 0.059 0.000 1.082 286 I HN -0.111 nan 8.210 nan 0.000 0.432 287 F N 2.014 122.036 119.950 0.120 0.000 2.043 287 F HA -0.285 4.240 4.527 -0.003 0.000 0.297 287 F C 2.423 178.337 175.800 0.190 0.000 1.121 287 F CA 2.096 60.193 58.000 0.162 0.000 1.199 287 F CB -0.518 38.640 39.000 0.263 0.000 0.968 287 F HN 0.087 nan 8.300 nan 0.000 0.478 288 M N -0.333 119.332 119.600 0.108 0.000 2.502 288 M HA 0.065 4.543 4.480 -0.003 0.000 0.243 288 M C 1.555 177.966 176.300 0.186 0.000 1.130 288 M CA 1.057 56.373 55.300 0.025 0.000 1.055 288 M CB -0.723 31.965 32.600 0.147 0.000 1.457 288 M HN 0.057 nan 8.290 nan 0.000 0.488 289 T N 0.844 115.506 114.554 0.180 0.000 2.732 289 T HA -0.032 4.316 4.350 -0.003 0.000 0.261 289 T C 1.730 176.563 174.700 0.222 0.000 1.040 289 T CA 1.553 63.776 62.100 0.205 0.000 1.145 289 T CB -0.183 68.695 68.868 0.016 0.000 0.866 289 T HN 0.260 nan 8.240 nan 0.000 0.427 290 I N 2.370 123.010 120.570 0.116 0.000 2.099 290 I HA -0.100 4.068 4.170 -0.003 0.000 0.239 290 I C -0.326 175.887 176.117 0.161 0.000 1.066 290 I CA 1.252 62.605 61.300 0.087 0.000 1.324 290 I CB -2.890 35.129 38.000 0.031 0.000 1.037 290 I HN 0.218 nan 8.210 nan 0.000 0.401 291 P HA -0.112 nan 4.420 nan 0.000 0.220 291 P C 1.505 178.992 177.300 0.312 0.000 1.148 291 P CA 2.004 65.235 63.100 0.219 0.000 0.803 291 P CB 0.133 31.934 31.700 0.167 0.000 0.782 292 A N -0.296 122.731 122.820 0.345 0.000 1.840 292 A HA -0.076 4.242 4.320 -0.003 0.000 0.214 292 A C 2.062 179.674 177.584 0.045 0.000 1.198 292 A CA 0.981 53.163 52.037 0.242 0.000 0.608 292 A CB -1.696 17.512 19.000 0.347 0.000 0.839 292 A HN 0.015 nan 8.150 nan 0.000 0.443 293 F N -1.073 118.900 119.950 0.037 0.000 2.269 293 F HA -0.119 4.406 4.527 -0.003 0.000 0.301 293 F C 1.928 177.765 175.800 0.063 0.000 1.082 293 F CA 1.407 59.428 58.000 0.035 0.000 1.360 293 F CB -0.446 38.557 39.000 0.004 0.000 1.041 293 F HN 0.384 nan 8.300 nan 0.000 0.512 294 F N 0.737 120.720 119.950 0.055 0.000 2.146 294 F HA -0.082 4.443 4.527 -0.003 0.000 0.298 294 F C 2.270 177.994 175.800 -0.127 0.000 1.096 294 F CA 1.137 59.124 58.000 -0.023 0.000 1.275 294 F CB -0.783 38.181 39.000 -0.060 0.000 1.008 294 F HN -0.112 nan 8.300 nan 0.000 0.480 295 A N 0.326 122.896 122.820 -0.417 0.000 2.125 295 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 295 A C 2.084 179.259 177.584 -0.681 0.000 1.156 295 A CA 1.394 52.893 52.037 -0.897 0.000 0.671 295 A CB -0.800 17.462 19.000 -1.229 0.000 0.794 295 A HN 0.515 nan 8.150 nan 0.000 0.459 296 K N -0.138 120.038 120.400 -0.374 0.000 2.504 296 K HA -0.053 4.265 4.320 -0.003 0.000 0.195 296 K C 1.638 178.201 176.600 -0.061 0.000 1.036 296 K CA 1.239 57.411 56.287 -0.191 0.000 0.984 296 K CB -0.246 32.014 32.500 -0.400 0.000 0.788 296 K HN 0.721 nan 8.250 nan 0.000 0.488 297 T N -1.324 113.138 114.554 -0.153 0.000 3.072 297 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 297 T C 1.998 176.731 174.700 0.054 0.000 1.127 297 T CA 1.044 63.121 62.100 -0.037 0.000 1.107 297 T CB -0.248 68.554 68.868 -0.110 0.000 0.910 297 T HN 0.190 nan 8.240 nan 0.000 0.513 298 S N 2.507 118.228 115.700 0.035 0.000 2.407 298 S HA -0.103 4.365 4.470 -0.003 0.000 0.235 298 S C 2.156 176.554 174.600 -0.337 0.000 1.036 298 S CA 0.888 59.100 58.200 0.020 0.000 1.013 298 S CB -0.975 62.358 63.200 0.221 0.000 0.820 298 S HN 0.772 nan 8.310 nan 0.000 0.476 299 A N 0.006 122.760 122.820 -0.109 0.000 2.261 299 A HA 0.509 4.827 4.320 -0.003 0.000 0.208 299 A C 1.495 178.980 177.584 -0.166 0.000 1.223 299 A CA 0.657 52.600 52.037 -0.158 0.000 0.833 299 A CB -0.332 18.577 19.000 -0.151 0.000 0.830 299 A HN 0.567 nan 8.150 nan 0.000 0.483 300 V N -2.570 117.220 119.914 -0.206 0.000 3.119 300 V HA -0.044 4.074 4.120 -0.003 0.000 0.245 300 V C 1.497 177.540 176.094 -0.084 0.000 1.598 300 V CA 0.530 62.768 62.300 -0.104 0.000 1.116 300 V CB -0.914 30.905 31.823 -0.007 0.000 0.981 300 V HN 0.675 nan 8.190 nan 0.000 0.430 301 Y N 1.014 121.319 120.300 0.008 0.000 2.680 301 Y HA 0.126 4.674 4.550 -0.003 0.000 0.303 301 Y C 1.379 177.301 175.900 0.038 0.000 1.166 301 Y CA 1.171 59.283 58.100 0.020 0.000 1.344 301 Y CB -1.578 36.883 38.460 0.002 0.000 1.002 301 Y HN 0.355 nan 8.280 nan 0.000 0.537 302 N N 0.915 119.497 118.700 -0.198 0.000 2.333 302 N HA 0.036 4.774 4.740 -0.003 0.000 0.183 302 N C -1.074 174.451 175.510 0.025 0.000 1.030 302 N CA 0.537 53.548 53.050 -0.065 0.000 0.867 302 N CB -0.572 37.791 38.487 -0.206 0.000 1.027 302 N HN 0.156 nan 8.380 nan 0.000 0.435 303 P HA -0.119 nan 4.420 nan 0.000 0.215 303 P C 1.316 178.711 177.300 0.157 0.000 1.153 303 P CA 0.933 64.098 63.100 0.108 0.000 0.853 303 P CB 0.105 31.853 31.700 0.081 0.000 0.788 304 V N -0.369 119.618 119.914 0.121 0.000 2.282 304 V HA -0.277 3.841 4.120 -0.003 0.000 0.249 304 V C 2.314 178.495 176.094 0.145 0.000 1.057 304 V CA 1.731 64.107 62.300 0.126 0.000 1.032 304 V CB -1.153 30.742 31.823 0.119 0.000 0.645 304 V HN 0.066 nan 8.190 nan 0.000 0.447 305 I N -0.946 119.722 120.570 0.163 0.000 2.039 305 I HA -0.328 3.840 4.170 -0.003 0.000 0.233 305 I C 2.456 178.691 176.117 0.196 0.000 1.040 305 I CA 2.478 63.877 61.300 0.164 0.000 1.308 305 I CB -0.646 37.455 38.000 0.169 0.000 1.035 305 I HN 0.345 nan 8.210 nan 0.000 0.392 306 Y N 1.550 121.865 120.300 0.025 0.000 2.283 306 Y HA -0.226 4.322 4.550 -0.003 0.000 0.285 306 Y C 2.064 178.027 175.900 0.106 0.000 1.176 306 Y CA 1.423 59.516 58.100 -0.011 0.000 1.229 306 Y CB -0.398 37.967 38.460 -0.158 0.000 0.975 306 Y HN 0.166 nan 8.280 nan 0.000 0.537 307 I N -0.449 120.239 120.570 0.196 0.000 3.793 307 I HA -0.117 4.051 4.170 -0.003 0.000 0.315 307 I C 1.477 177.647 176.117 0.088 0.000 1.275 307 I CA 0.339 61.740 61.300 0.169 0.000 1.214 307 I CB -0.121 37.985 38.000 0.176 0.000 1.018 307 I HN 0.273 nan 8.210 nan 0.000 0.439 308 M N -0.843 118.813 119.600 0.094 0.000 2.329 308 M HA 0.244 4.722 4.480 -0.003 0.000 0.281 308 M C 1.215 177.553 176.300 0.065 0.000 1.088 308 M CA 0.568 55.908 55.300 0.067 0.000 1.108 308 M CB 0.722 33.364 32.600 0.071 0.000 1.657 308 M HN 0.135 nan 8.290 nan 0.000 0.579 309 M N 0.126 119.779 119.600 0.089 0.000 2.673 309 M HA 0.246 4.724 4.480 -0.003 0.000 0.334 309 M C -0.111 176.244 176.300 0.092 0.000 1.211 309 M CA 0.142 55.493 55.300 0.086 0.000 0.962 309 M CB 0.239 32.898 32.600 0.098 0.000 1.343 309 M HN 0.055 nan 8.290 nan 0.000 0.511 310 N N 1.117 119.858 118.700 0.067 0.000 2.685 310 N HA 0.127 4.865 4.740 -0.003 0.000 0.252 310 N C 0.200 175.720 175.510 0.017 0.000 1.261 310 N CA 0.097 53.178 53.050 0.051 0.000 0.768 310 N CB 1.284 39.784 38.487 0.021 0.000 1.304 310 N HN -0.017 nan 8.380 nan 0.000 0.536 311 K N 1.320 121.730 120.400 0.017 0.000 2.044 311 K HA -0.212 4.106 4.320 -0.003 0.000 0.210 311 K C 1.858 178.447 176.600 -0.018 0.000 1.049 311 K CA 1.756 58.041 56.287 -0.004 0.000 0.927 311 K CB 0.029 32.532 32.500 0.004 0.000 0.713 311 K HN 0.592 nan 8.250 nan 0.000 0.443 312 Q N -0.729 119.075 119.800 0.006 0.000 1.956 312 Q HA -0.261 4.077 4.340 -0.003 0.000 0.208 312 Q C 2.013 177.999 176.000 -0.025 0.000 0.998 312 Q CA 2.316 58.125 55.803 0.010 0.000 0.855 312 Q CB -0.515 28.251 28.738 0.048 0.000 0.928 312 Q HN 0.327 nan 8.270 nan 0.000 0.418 313 F N 1.207 121.032 119.950 -0.208 0.000 2.043 313 F HA -0.260 4.265 4.527 -0.003 0.000 0.297 313 F C 2.702 178.338 175.800 -0.273 0.000 1.121 313 F CA 2.392 60.187 58.000 -0.341 0.000 1.199 313 F CB -0.634 37.908 39.000 -0.762 0.000 0.968 313 F HN 0.152 nan 8.300 nan 0.000 0.478 314 R N 0.392 120.721 120.500 -0.285 0.000 2.113 314 R HA -0.265 4.073 4.340 -0.003 0.000 0.244 314 R C 2.080 178.215 176.300 -0.276 0.000 1.142 314 R CA 2.513 58.444 56.100 -0.281 0.000 0.953 314 R CB -0.737 29.500 30.300 -0.105 0.000 0.860 314 R HN 0.520 nan 8.270 nan 0.000 0.438 315 N N -0.901 117.687 118.700 -0.186 0.000 2.106 315 N HA -0.143 4.595 4.740 -0.003 0.000 0.188 315 N C 1.749 177.164 175.510 -0.158 0.000 1.029 315 N CA 1.371 54.343 53.050 -0.131 0.000 0.848 315 N CB -0.102 38.343 38.487 -0.070 0.000 1.007 315 N HN 0.293 nan 8.380 nan 0.000 0.423 316 C N 0.740 119.917 119.300 -0.206 0.000 2.432 316 C HA -0.012 4.446 4.460 -0.003 0.000 0.282 316 C C 2.627 177.358 174.990 -0.432 0.000 1.388 316 C CA 0.333 59.236 59.018 -0.192 0.000 1.777 316 C CB -1.012 26.652 27.740 -0.126 0.000 1.882 316 C HN 0.524 nan 8.230 nan 0.000 0.520 317 M N 0.485 119.737 119.600 -0.580 0.000 2.160 317 M HA -0.067 4.411 4.480 -0.003 0.000 0.264 317 M C 2.291 178.420 176.300 -0.284 0.000 1.073 317 M CA 1.692 56.644 55.300 -0.581 0.000 1.142 317 M CB -0.410 31.741 32.600 -0.747 0.000 1.358 317 M HN 0.207 nan 8.290 nan 0.000 0.422 318 V N 0.552 120.338 119.914 -0.213 0.000 2.490 318 V HA -0.213 3.905 4.120 -0.003 0.000 0.250 318 V C 1.897 177.951 176.094 -0.067 0.000 1.061 318 V CA 2.663 64.893 62.300 -0.117 0.000 1.064 318 V CB -0.771 30.996 31.823 -0.093 0.000 0.670 318 V HN 0.681 nan 8.190 nan 0.000 0.461 319 T N -0.059 114.465 114.554 -0.050 0.000 2.746 319 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 319 T C 1.837 176.572 174.700 0.060 0.000 1.039 319 T CA 2.201 64.315 62.100 0.024 0.000 1.142 319 T CB -0.528 68.396 68.868 0.094 0.000 0.866 319 T HN 0.628 nan 8.240 nan 0.000 0.444 320 T N 2.391 116.985 114.554 0.066 0.000 2.746 320 T HA 0.067 4.415 4.350 -0.003 0.000 0.267 320 T C 1.946 176.682 174.700 0.060 0.000 1.039 320 T CA 0.847 63.024 62.100 0.129 0.000 1.142 320 T CB -0.383 68.549 68.868 0.105 0.000 0.866 320 T HN 0.271 nan 8.240 nan 0.000 0.444 321 L N 0.311 121.529 121.223 -0.008 0.000 2.217 321 L HA 0.018 4.356 4.340 -0.003 0.000 0.211 321 L C 1.639 178.499 176.870 -0.015 0.000 1.107 321 L CA 0.522 55.347 54.840 -0.026 0.000 0.783 321 L CB -0.402 41.624 42.059 -0.053 0.000 0.919 321 L HN 0.283 nan 8.230 nan 0.000 0.442 322 C N -0.494 118.801 119.300 -0.008 0.000 2.269 322 C HA 0.181 4.639 4.460 -0.003 0.000 0.378 322 C C 1.893 176.887 174.990 0.007 0.000 1.319 322 C CA -0.972 58.042 59.018 -0.006 0.000 1.721 322 C CB -2.245 25.489 27.740 -0.009 0.000 1.998 322 C HN 0.745 nan 8.230 nan 0.000 0.582 323 C N 0.633 119.942 119.300 0.015 0.000 5.884 323 C HA -0.291 4.167 4.460 -0.003 0.000 0.328 323 C C 2.446 177.455 174.990 0.032 0.000 2.433 323 C CA 1.470 60.505 59.018 0.027 0.000 2.197 323 C CB -1.828 25.920 27.740 0.014 0.000 3.236 323 C HN 0.719 nan 8.230 nan 0.000 0.260 324 G N 0.458 109.268 108.800 0.018 0.000 2.572 324 G HA2 0.258 4.216 3.960 -0.003 0.000 0.144 324 G HA3 0.258 4.216 3.960 -0.003 0.000 0.144 324 G C 0.781 175.687 174.900 0.011 0.000 1.747 324 G CA 1.161 46.268 45.100 0.012 0.000 1.007 324 G HN 0.814 nan 8.290 nan 0.000 0.452 325 K N -0.996 119.406 120.400 0.003 0.000 3.257 325 K HA 0.184 4.502 4.320 -0.003 0.000 0.185 325 K C 0.216 176.815 176.600 -0.000 0.000 1.120 325 K CA -0.217 56.070 56.287 0.000 0.000 1.419 325 K CB -0.041 32.455 32.500 -0.006 0.000 1.952 325 K HN 0.268 nan 8.250 nan 0.000 0.477 326 N N 1.728 120.426 118.700 -0.004 0.000 2.681 326 N HA -0.090 4.649 4.740 -0.003 0.000 0.259 326 N C -2.157 173.348 175.510 -0.008 0.000 1.066 326 N CA 0.356 53.402 53.050 -0.006 0.000 0.717 326 N CB -0.467 38.016 38.487 -0.007 0.000 0.885 326 N HN 0.332 nan 8.380 nan 0.000 0.547 327 P HA -0.151 nan 4.420 nan 0.000 0.222 327 P C 1.429 178.720 177.300 -0.015 0.000 1.147 327 P CA 0.351 63.444 63.100 -0.011 0.000 0.790 327 P CB 0.370 32.065 31.700 -0.009 0.000 0.780 328 L N -1.551 119.664 121.223 -0.013 0.000 5.941 328 L HA -0.352 3.986 4.340 -0.003 0.000 0.053 328 L C 1.944 178.806 176.870 -0.014 0.000 2.109 328 L CA 2.265 57.098 54.840 -0.013 0.000 1.775 328 L CB -2.725 39.326 42.059 -0.014 0.000 2.631 328 L HN 0.384 nan 8.230 nan 0.000 0.953 329 G N 0.075 108.865 108.800 -0.015 0.000 2.651 329 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.387 329 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.387 329 G C 0.431 175.324 174.900 -0.012 0.000 1.291 329 G CA 1.084 46.175 45.100 -0.015 0.000 0.958 329 G HN 0.846 nan 8.290 nan 0.000 0.549 330 D N 1.005 121.398 120.400 -0.012 0.000 2.865 330 D HA 0.347 4.985 4.640 -0.003 0.000 0.347 330 D C 0.137 176.432 176.300 -0.009 0.000 1.498 330 D CA 0.331 54.325 54.000 -0.009 0.000 0.787 330 D CB -0.246 40.550 40.800 -0.007 0.000 1.190 330 D HN 0.378 nan 8.370 nan 0.000 0.445 331 D N 0.747 121.140 120.400 -0.012 0.000 6.755 331 D HA -0.237 4.402 4.640 -0.003 0.000 0.329 331 D C 1.248 177.542 176.300 -0.011 0.000 2.685 331 D CA 0.635 54.628 54.000 -0.011 0.000 1.424 331 D CB 0.383 41.179 40.800 -0.007 0.000 1.200 331 D HN 0.077 nan 8.370 nan 0.000 1.308 332 E N 0.469 120.664 120.200 -0.008 0.000 2.333 332 E HA -0.078 4.270 4.350 -0.003 0.000 0.198 332 E C 1.525 178.124 176.600 -0.001 0.000 1.007 332 E CA 1.638 58.035 56.400 -0.004 0.000 0.845 332 E CB -0.293 29.408 29.700 0.002 0.000 0.766 332 E HN 0.604 nan 8.360 nan 0.000 0.507 333 A N -1.014 121.805 122.820 -0.001 0.000 2.624 333 A HA -0.288 4.030 4.320 -0.003 0.000 0.235 333 A C 1.769 179.354 177.584 0.001 0.000 0.588 333 A CA 1.853 53.890 52.037 -0.000 0.000 1.172 333 A CB -1.778 17.222 19.000 0.000 0.000 1.370 333 A HN 0.402 nan 8.150 nan 0.000 0.695 334 S N -0.709 114.993 115.700 0.004 0.000 4.041 334 S HA 0.524 4.992 4.470 -0.003 0.000 0.194 334 S C 1.036 175.639 174.600 0.006 0.000 0.942 334 S CA 0.445 58.648 58.200 0.005 0.000 1.642 334 S CB -0.372 62.832 63.200 0.008 0.000 0.665 334 S HN 1.460 nan 8.310 nan 0.000 0.698 335 T N 0.685 115.245 114.554 0.010 0.000 2.701 335 T HA 0.435 4.783 4.350 -0.003 0.000 0.303 335 T C 0.766 175.474 174.700 0.014 0.000 1.030 335 T CA 0.483 62.590 62.100 0.012 0.000 1.010 335 T CB 0.501 69.379 68.868 0.017 0.000 1.007 335 T HN 0.739 nan 8.240 nan 0.000 0.532 336 T N -2.794 111.769 114.554 0.015 0.000 3.606 336 T HA 0.344 4.692 4.350 -0.003 0.000 0.215 336 T C 1.036 175.755 174.700 0.032 0.000 0.899 336 T CA 0.429 62.541 62.100 0.020 0.000 1.057 336 T CB -1.061 67.811 68.868 0.007 0.000 1.109 336 T HN 2.049 nan 8.240 nan 0.000 0.341 337 V N 1.728 121.643 119.914 0.002 0.000 3.871 337 V HA 0.024 4.143 4.120 -0.003 0.000 0.514 337 V C -0.293 175.749 176.094 -0.086 0.000 1.344 337 V CA 0.955 63.236 62.300 -0.032 0.000 2.165 337 V CB -1.188 30.622 31.823 -0.022 0.000 2.319 337 V HN 1.451 nan 8.190 nan 0.000 0.524 338 S N 1.382 116.936 115.700 -0.243 0.000 3.407 338 S HA 0.428 4.896 4.470 -0.003 0.000 0.315 338 S C 0.364 174.703 174.600 -0.434 0.000 1.211 338 S CA -0.082 57.692 58.200 -0.709 0.000 1.148 338 S CB 0.833 63.544 63.200 -0.815 0.000 1.511 338 S HN 1.197 nan 8.310 nan 0.000 0.604 339 K N 0.716 120.860 120.400 -0.427 0.000 2.062 339 K HA 0.095 4.413 4.320 -0.003 0.000 0.205 339 K C 1.691 178.211 176.600 -0.133 0.000 1.051 339 K CA 2.279 58.446 56.287 -0.201 0.000 0.941 339 K CB -0.245 32.168 32.500 -0.146 0.000 0.719 339 K HN 0.519 nan 8.250 nan 0.000 0.440 340 T N -1.484 112.992 114.554 -0.130 0.000 3.434 340 T HA 0.020 4.368 4.350 -0.003 0.000 0.279 340 T C 0.798 175.451 174.700 -0.079 0.000 0.955 340 T CA 0.396 62.446 62.100 -0.082 0.000 1.048 340 T CB -0.315 68.519 68.868 -0.056 0.000 1.186 340 T HN 0.363 nan 8.240 nan 0.000 0.485 341 E N 0.976 121.124 120.200 -0.086 0.000 2.059 341 E HA -0.227 4.121 4.350 -0.003 0.000 0.237 341 E C 1.405 177.969 176.600 -0.060 0.000 1.023 341 E CA 2.319 58.679 56.400 -0.067 0.000 0.918 341 E CB -0.988 28.668 29.700 -0.073 0.000 0.824 341 E HN 0.362 nan 8.360 nan 0.000 0.534 342 T N -0.969 113.542 114.554 -0.072 0.000 3.223 342 T HA 0.156 4.504 4.350 -0.003 0.000 0.259 342 T C 1.265 175.932 174.700 -0.054 0.000 1.015 342 T CA 0.460 62.530 62.100 -0.050 0.000 0.908 342 T CB -0.336 68.511 68.868 -0.035 0.000 1.054 342 T HN 0.260 nan 8.240 nan 0.000 0.567 343 S N 1.670 117.325 115.700 -0.074 0.000 2.469 343 S HA -0.080 4.388 4.470 -0.003 0.000 0.238 343 S C 1.146 175.724 174.600 -0.036 0.000 0.998 343 S CA 0.262 58.422 58.200 -0.067 0.000 0.957 343 S CB -0.470 62.681 63.200 -0.082 0.000 0.764 343 S HN 0.854 nan 8.310 nan 0.000 0.514 344 Q N 2.248 122.030 119.800 -0.030 0.000 2.478 344 Q HA 0.018 4.356 4.340 -0.003 0.000 0.323 344 Q C 0.198 176.192 176.000 -0.011 0.000 1.087 344 Q CA 0.016 55.808 55.803 -0.018 0.000 1.056 344 Q CB -0.396 28.333 28.738 -0.016 0.000 1.018 344 Q HN 0.319 nan 8.270 nan 0.000 0.387 345 V N 0.299 120.208 119.914 -0.007 0.000 2.614 345 V HA 0.615 4.733 4.120 -0.003 0.000 0.291 345 V C 0.245 176.339 176.094 0.000 0.000 1.049 345 V CA 0.145 62.444 62.300 -0.001 0.000 1.038 345 V CB 1.002 32.827 31.823 0.003 0.000 0.980 345 V HN 0.848 nan 8.190 nan 0.000 0.481 346 A N 4.010 126.831 122.820 0.002 0.000 3.365 346 A HA 0.684 5.002 4.320 -0.003 0.000 0.258 346 A C -1.254 176.332 177.584 0.004 0.000 0.964 346 A CA -0.528 51.510 52.037 0.002 0.000 0.988 346 A CB -0.444 18.556 19.000 0.001 0.000 1.193 346 A HN 0.885 nan 8.150 nan 0.000 0.508 347 P HA 0.571 nan 4.420 nan 0.000 0.204 347 P C 0.671 177.974 177.300 0.005 0.000 1.214 347 P CA 1.097 64.201 63.100 0.007 0.000 0.902 347 P CB 0.342 32.048 31.700 0.010 0.000 0.733 348 A N 0.000 122.823 122.820 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 52.040 52.037 0.004 0.000 0.836 348 A CB 0.000 19.003 19.000 0.004 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486