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 3c9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNXXXD DE 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 0.000 176.273 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 N N 0.604 119.285 118.700 -0.031 0.000 2.309 2 N HA 0.055 4.794 4.740 -0.002 0.000 0.182 2 N C 0.940 176.385 175.510 -0.109 0.000 1.018 2 N CA 1.191 54.198 53.050 -0.072 0.000 0.876 2 N CB 0.736 39.187 38.487 -0.059 0.000 0.972 2 N HN 0.835 nan 8.380 nan 0.000 0.434 3 G N -1.259 107.481 108.800 -0.101 0.000 3.211 3 G HA2 0.533 4.491 3.960 -0.002 0.000 0.262 3 G HA3 0.533 4.491 3.960 -0.002 0.000 0.262 3 G C -1.237 173.475 174.900 -0.313 0.000 1.352 3 G CA -0.232 44.699 45.100 -0.280 0.000 1.004 3 G HN -0.035 nan 8.290 nan 0.000 0.559 4 T N 0.743 115.018 114.554 -0.466 0.000 2.963 4 T HA 0.374 4.722 4.350 -0.002 0.000 0.328 4 T C -0.521 174.060 174.700 -0.199 0.000 1.048 4 T CA -0.371 61.617 62.100 -0.187 0.000 1.033 4 T CB 1.459 70.345 68.868 0.030 0.000 1.010 4 T HN 0.498 nan 8.240 nan 0.000 0.469 5 E N 1.964 122.074 120.200 -0.150 0.000 2.343 5 E HA 0.612 4.960 4.350 -0.002 0.000 0.269 5 E C 0.158 176.586 176.600 -0.287 0.000 1.047 5 E CA -0.386 55.964 56.400 -0.084 0.000 0.874 5 E CB 0.820 30.580 29.700 0.099 0.000 1.033 5 E HN 0.751 nan 8.360 nan 0.000 0.409 6 G N 2.338 110.669 108.800 -0.782 0.000 2.798 6 G HA2 0.304 4.262 3.960 -0.002 0.000 0.286 6 G HA3 0.304 4.262 3.960 -0.002 0.000 0.286 6 G C -2.089 172.396 174.900 -0.691 0.000 1.389 6 G CA -0.975 43.407 45.100 -1.197 0.000 0.894 6 G HN 0.413 nan 8.290 nan 0.000 0.488 7 P HA -0.092 nan 4.420 nan 0.000 0.216 7 P C 0.491 177.681 177.300 -0.184 0.000 1.150 7 P CA 1.493 64.495 63.100 -0.165 0.000 0.843 7 P CB 0.184 31.855 31.700 -0.048 0.000 0.787 8 N N -1.425 117.176 118.700 -0.165 0.000 2.466 8 N HA 0.148 4.886 4.740 -0.002 0.000 0.272 8 N C -0.459 175.224 175.510 0.288 0.000 1.455 8 N CA -0.858 52.196 53.050 0.006 0.000 0.875 8 N CB -0.562 37.947 38.487 0.037 0.000 1.372 8 N HN 0.147 nan 8.380 nan 0.000 0.492 9 F N -2.613 117.452 119.950 0.192 0.000 2.713 9 F HA 0.659 5.185 4.527 -0.002 0.000 0.311 9 F C -2.118 173.790 175.800 0.179 0.000 1.141 9 F CA -1.768 56.340 58.000 0.180 0.000 0.939 9 F CB 1.053 40.144 39.000 0.152 0.000 1.325 9 F HN -0.132 nan 8.300 nan 0.000 0.453 10 Y N 2.185 122.692 120.300 0.346 0.000 2.422 10 Y HA 0.621 5.170 4.550 -0.002 0.000 0.344 10 Y C -1.660 174.349 175.900 0.182 0.000 1.097 10 Y CA -1.028 57.208 58.100 0.226 0.000 1.307 10 Y CB 1.266 39.781 38.460 0.091 0.000 1.102 10 Y HN 0.697 nan 8.280 nan 0.000 0.520 11 V N 8.096 128.053 119.914 0.071 0.000 2.508 11 V HA 0.232 4.351 4.120 -0.002 0.000 0.281 11 V C -1.858 174.232 176.094 -0.006 0.000 1.041 11 V CA -1.349 60.990 62.300 0.064 0.000 1.016 11 V CB 1.054 32.940 31.823 0.104 0.000 0.984 11 V HN 0.606 nan 8.190 nan 0.000 0.478 12 P HA 0.247 nan 4.420 nan 0.000 0.220 12 P C -0.860 176.590 177.300 0.251 0.000 1.806 12 P CA 0.125 63.351 63.100 0.209 0.000 0.976 12 P CB -0.339 31.621 31.700 0.434 0.000 1.952 13 F N 0.285 120.234 119.950 -0.002 0.000 2.615 13 F HA 0.330 4.856 4.527 -0.002 0.000 0.312 13 F C -0.120 175.679 175.800 -0.001 0.000 1.119 13 F CA -0.767 57.260 58.000 0.045 0.000 0.979 13 F CB 2.064 41.163 39.000 0.165 0.000 1.266 13 F HN -0.200 nan 8.300 nan 0.000 0.444 14 S N 3.173 118.615 115.700 -0.430 0.000 2.549 14 S HA 0.078 4.546 4.470 -0.002 0.000 0.283 14 S C 0.391 174.891 174.600 -0.168 0.000 1.320 14 S CA -0.076 57.955 58.200 -0.281 0.000 1.058 14 S CB 0.285 63.298 63.200 -0.312 0.000 0.882 14 S HN 0.705 nan 8.310 nan 0.000 0.498 15 N N 2.462 121.119 118.700 -0.072 0.000 2.327 15 N HA 0.113 4.852 4.740 -0.002 0.000 0.231 15 N C 1.348 176.831 175.510 -0.045 0.000 1.130 15 N CA -0.118 52.914 53.050 -0.031 0.000 0.845 15 N CB 0.013 38.495 38.487 -0.008 0.000 1.073 15 N HN 0.816 nan 8.380 nan 0.000 0.496 16 K N -1.623 118.736 120.400 -0.069 0.000 2.283 16 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 16 K C 1.061 177.637 176.600 -0.039 0.000 1.048 16 K CA 1.605 57.860 56.287 -0.054 0.000 0.948 16 K CB -0.259 32.202 32.500 -0.066 0.000 0.742 16 K HN 0.132 nan 8.250 nan 0.000 0.458 17 T N -3.402 111.132 114.554 -0.034 0.000 3.122 17 T HA 0.272 4.620 4.350 -0.002 0.000 0.250 17 T C 1.355 176.039 174.700 -0.028 0.000 1.067 17 T CA 0.101 62.192 62.100 -0.016 0.000 0.966 17 T CB 0.206 69.083 68.868 0.015 0.000 1.002 17 T HN 0.452 nan 8.240 nan 0.000 0.542 18 G N 0.760 109.535 108.800 -0.041 0.000 2.186 18 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.266 18 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.266 18 G C 0.912 175.744 174.900 -0.114 0.000 0.982 18 G CA 0.556 45.620 45.100 -0.059 0.000 0.670 18 G HN 0.791 nan 8.290 nan 0.000 0.533 19 V N 0.076 119.897 119.914 -0.156 0.000 2.591 19 V HA 0.152 4.271 4.120 -0.002 0.000 0.249 19 V C 1.874 177.543 176.094 -0.709 0.000 1.053 19 V CA 1.338 63.433 62.300 -0.341 0.000 1.068 19 V CB 0.010 31.656 31.823 -0.295 0.000 0.689 19 V HN 0.460 nan 8.190 nan 0.000 0.462 20 V N 3.580 123.154 119.914 -0.567 0.000 2.720 20 V HA 0.109 4.228 4.120 -0.002 0.000 0.307 20 V C 0.575 176.492 176.094 -0.296 0.000 1.071 20 V CA 0.723 62.718 62.300 -0.508 0.000 1.199 20 V CB -0.214 31.590 31.823 -0.031 0.000 0.900 20 V HN 0.503 nan 8.190 nan 0.000 0.494 21 R N 2.304 122.707 120.500 -0.161 0.000 2.888 21 R HA 0.490 4.829 4.340 -0.002 0.000 0.264 21 R C -0.380 175.762 176.300 -0.263 0.000 1.045 21 R CA -0.776 55.246 56.100 -0.131 0.000 0.962 21 R CB 1.843 32.077 30.300 -0.111 0.000 1.210 21 R HN 0.670 nan 8.270 nan 0.000 0.479 22 S N 2.146 117.632 115.700 -0.357 0.000 2.528 22 S HA 0.161 4.630 4.470 -0.002 0.000 0.277 22 S C -1.462 172.866 174.600 -0.452 0.000 1.297 22 S CA -1.221 56.546 58.200 -0.721 0.000 1.052 22 S CB 0.570 63.629 63.200 -0.235 0.000 0.917 22 S HN 0.307 nan 8.310 nan 0.000 0.492 23 P HA 0.016 nan 4.420 nan 0.000 0.239 23 P C 0.277 177.476 177.300 -0.168 0.000 1.184 23 P CA 0.679 63.583 63.100 -0.327 0.000 0.760 23 P CB -0.141 31.348 31.700 -0.353 0.000 0.884 24 F N 0.444 120.490 119.950 0.160 0.000 2.717 24 F HA 0.129 4.655 4.527 -0.002 0.000 0.295 24 F C 2.343 178.301 175.800 0.264 0.000 1.117 24 F CA 0.241 58.409 58.000 0.281 0.000 1.361 24 F CB -0.217 38.908 39.000 0.209 0.000 1.112 24 F HN 0.023 nan 8.300 nan 0.000 0.594 25 E N 0.179 120.488 120.200 0.182 0.000 2.290 25 E HA 0.493 4.841 4.350 -0.002 0.000 0.199 25 E C 0.573 176.937 176.600 -0.394 0.000 0.912 25 E CA 0.465 56.876 56.400 0.017 0.000 0.924 25 E CB 0.371 30.083 29.700 0.020 0.000 0.901 25 E HN 0.042 nan 8.360 nan 0.000 0.487 26 A N 1.060 123.451 122.820 -0.714 0.000 2.606 26 A HA 0.568 4.887 4.320 -0.002 0.000 0.293 26 A C -2.876 174.074 177.584 -1.056 0.000 1.082 26 A CA -1.812 49.622 52.037 -1.006 0.000 0.685 26 A CB 1.207 19.948 19.000 -0.432 0.000 1.284 26 A HN -0.089 nan 8.150 nan 0.000 0.408 27 P HA 0.064 nan 4.420 nan 0.000 0.267 27 P C -0.315 176.614 177.300 -0.618 0.000 1.201 27 P CA 0.404 63.114 63.100 -0.650 0.000 0.775 27 P CB 0.403 31.731 31.700 -0.620 0.000 0.854 28 Q N 1.157 120.444 119.800 -0.856 0.000 2.186 28 Q HA 0.100 4.439 4.340 -0.002 0.000 0.241 28 Q C 0.536 176.067 176.000 -0.782 0.000 0.849 28 Q CA -0.095 55.239 55.803 -0.781 0.000 1.053 28 Q CB -0.015 28.404 28.738 -0.530 0.000 1.146 28 Q HN 0.531 nan 8.270 nan 0.000 0.475 29 Y N -0.156 119.847 120.300 -0.495 0.000 2.465 29 Y HA -0.251 4.297 4.550 -0.002 0.000 0.289 29 Y C 1.943 177.736 175.900 -0.179 0.000 1.150 29 Y CA 0.823 58.737 58.100 -0.310 0.000 1.293 29 Y CB -0.947 37.366 38.460 -0.243 0.000 0.977 29 Y HN 0.373 nan 8.280 nan 0.000 0.556 30 Y N -2.714 117.537 120.300 -0.081 0.000 2.509 30 Y HA 0.020 4.568 4.550 -0.002 0.000 0.293 30 Y C 1.728 177.377 175.900 -0.418 0.000 1.133 30 Y CA 0.469 58.448 58.100 -0.201 0.000 1.283 30 Y CB -1.117 37.203 38.460 -0.234 0.000 1.001 30 Y HN 0.059 nan 8.280 nan 0.000 0.555 31 L N 0.139 120.903 121.223 -0.765 0.000 2.131 31 L HA 0.213 4.552 4.340 -0.002 0.000 0.206 31 L C 1.244 177.942 176.870 -0.286 0.000 1.087 31 L CA 0.704 55.160 54.840 -0.640 0.000 0.767 31 L CB -0.271 41.482 42.059 -0.510 0.000 0.917 31 L HN 0.433 nan 8.230 nan 0.000 0.441 32 A N -1.601 121.141 122.820 -0.129 0.000 2.557 32 A HA 0.491 4.810 4.320 -0.002 0.000 0.292 32 A C -1.180 176.378 177.584 -0.043 0.000 1.139 32 A CA -0.745 51.202 52.037 -0.150 0.000 0.665 32 A CB 0.788 19.569 19.000 -0.364 0.000 1.285 32 A HN -0.101 nan 8.150 nan 0.000 0.433 33 E N 0.446 120.512 120.200 -0.224 0.000 2.392 33 E HA 0.224 4.573 4.350 -0.002 0.000 0.264 33 E C -1.839 174.678 176.600 -0.138 0.000 1.024 33 E CA -1.747 54.527 56.400 -0.210 0.000 0.903 33 E CB 0.350 29.831 29.700 -0.365 0.000 0.963 33 E HN 0.225 nan 8.360 nan 0.000 0.432 34 P HA -0.138 nan 4.420 nan 0.000 0.222 34 P C 1.302 178.654 177.300 0.086 0.000 1.147 34 P CA 1.088 64.216 63.100 0.047 0.000 0.790 34 P CB -0.071 31.404 31.700 -0.375 0.000 0.780 35 W N 0.052 121.360 121.300 0.014 0.000 2.425 35 W HA -0.062 4.597 4.660 -0.002 0.000 0.277 35 W C 1.155 177.660 176.519 -0.024 0.000 1.231 35 W CA 0.516 57.853 57.345 -0.015 0.000 1.248 35 W CB -1.329 28.108 29.460 -0.039 0.000 1.117 35 W HN 0.078 nan 8.180 nan 0.000 0.568 36 Q N 0.222 119.544 119.800 -0.797 0.000 2.119 36 Q HA -0.118 4.220 4.340 -0.002 0.000 0.201 36 Q C 2.050 177.743 176.000 -0.511 0.000 0.972 36 Q CA 1.715 56.999 55.803 -0.865 0.000 0.847 36 Q CB -0.567 27.492 28.738 -1.131 0.000 0.903 36 Q HN 0.242 nan 8.270 nan 0.000 0.433 37 F N 0.097 119.902 119.950 -0.242 0.000 2.293 37 F HA -0.128 4.398 4.527 -0.002 0.000 0.300 37 F C 2.406 178.162 175.800 -0.073 0.000 1.086 37 F CA 0.855 58.779 58.000 -0.128 0.000 1.375 37 F CB -0.029 38.984 39.000 0.022 0.000 1.045 37 F HN -0.066 nan 8.300 nan 0.000 0.516 38 S N -0.344 115.432 115.700 0.126 0.000 2.406 38 S HA -0.173 4.296 4.470 -0.002 0.000 0.228 38 S C 1.957 176.599 174.600 0.070 0.000 1.020 38 S CA 0.911 59.167 58.200 0.094 0.000 0.965 38 S CB -0.264 63.001 63.200 0.108 0.000 0.798 38 S HN 0.215 nan 8.310 nan 0.000 0.488 39 M N 1.542 121.170 119.600 0.046 0.000 2.086 39 M HA 0.036 4.514 4.480 -0.002 0.000 0.261 39 M C 1.747 178.043 176.300 -0.006 0.000 1.067 39 M CA 1.411 56.731 55.300 0.034 0.000 1.116 39 M CB -0.642 31.961 32.600 0.005 0.000 1.348 39 M HN 0.237 nan 8.290 nan 0.000 0.407 40 L N -1.117 120.024 121.223 -0.138 0.000 2.012 40 L HA -0.221 4.117 4.340 -0.002 0.000 0.210 40 L C 2.559 179.507 176.870 0.130 0.000 1.073 40 L CA 1.339 56.086 54.840 -0.156 0.000 0.748 40 L CB -1.298 40.501 42.059 -0.432 0.000 0.891 40 L HN 0.361 nan 8.230 nan 0.000 0.431 41 A N 0.316 123.202 122.820 0.110 0.000 1.873 41 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 41 A C 2.563 180.256 177.584 0.182 0.000 1.193 41 A CA 2.245 54.371 52.037 0.148 0.000 0.629 41 A CB -0.933 18.122 19.000 0.090 0.000 0.826 41 A HN 0.431 nan 8.150 nan 0.000 0.447 42 A N -1.623 121.283 122.820 0.142 0.000 1.883 42 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 42 A C 2.158 179.887 177.584 0.243 0.000 1.186 42 A CA 1.918 54.047 52.037 0.152 0.000 0.624 42 A CB -0.975 18.089 19.000 0.106 0.000 0.822 42 A HN 0.786 nan 8.150 nan 0.000 0.444 43 Y N -0.011 120.347 120.300 0.097 0.000 2.081 43 Y HA -0.292 4.257 4.550 -0.002 0.000 0.280 43 Y C 2.389 178.342 175.900 0.089 0.000 1.163 43 Y CA 2.452 60.604 58.100 0.087 0.000 1.135 43 Y CB -0.290 38.205 38.460 0.059 0.000 0.970 43 Y HN 0.243 nan 8.280 nan 0.000 0.498 44 M N -1.021 118.662 119.600 0.138 0.000 2.159 44 M HA -0.202 4.277 4.480 -0.002 0.000 0.263 44 M C 2.218 178.518 176.300 -0.000 0.000 1.063 44 M CA 1.330 56.612 55.300 -0.030 0.000 1.110 44 M CB -1.806 30.860 32.600 0.109 0.000 1.374 44 M HN 0.447 nan 8.290 nan 0.000 0.411 45 F N 0.952 120.896 119.950 -0.009 0.000 2.126 45 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 45 F C 2.099 177.889 175.800 -0.016 0.000 1.096 45 F CA 1.490 59.496 58.000 0.011 0.000 1.255 45 F CB -0.176 38.845 39.000 0.034 0.000 0.997 45 F HN 0.005 nan 8.300 nan 0.000 0.479 46 L N -0.314 120.954 121.223 0.075 0.000 2.046 46 L HA -0.258 4.080 4.340 -0.002 0.000 0.208 46 L C 2.454 179.237 176.870 -0.145 0.000 1.077 46 L CA 1.176 55.998 54.840 -0.030 0.000 0.747 46 L CB -0.720 41.339 42.059 -0.001 0.000 0.896 46 L HN 0.236 nan 8.230 nan 0.000 0.432 47 L N -0.482 120.599 121.223 -0.238 0.000 2.046 47 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 47 L C 2.470 179.298 176.870 -0.069 0.000 1.077 47 L CA 1.407 56.122 54.840 -0.208 0.000 0.747 47 L CB -0.394 41.426 42.059 -0.398 0.000 0.896 47 L HN 0.253 nan 8.230 nan 0.000 0.432 48 I N -0.942 119.569 120.570 -0.098 0.000 2.202 48 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 48 I C 2.445 178.481 176.117 -0.135 0.000 1.091 48 I CA 1.061 62.289 61.300 -0.120 0.000 1.368 48 I CB -0.216 37.678 38.000 -0.177 0.000 1.058 48 I HN 0.265 nan 8.210 nan 0.000 0.410 49 M N -0.080 119.378 119.600 -0.236 0.000 2.374 49 M HA -0.076 4.403 4.480 -0.002 0.000 0.264 49 M C 2.228 178.509 176.300 -0.031 0.000 1.067 49 M CA 1.529 56.740 55.300 -0.148 0.000 1.103 49 M CB -0.949 31.488 32.600 -0.272 0.000 1.402 49 M HN 0.273 nan 8.290 nan 0.000 0.444 50 L N -1.163 120.034 121.223 -0.043 0.000 2.145 50 L HA 0.045 4.384 4.340 -0.002 0.000 0.201 50 L C 2.484 179.352 176.870 -0.003 0.000 1.075 50 L CA 0.913 55.743 54.840 -0.016 0.000 0.773 50 L CB -0.850 41.197 42.059 -0.020 0.000 0.936 50 L HN 0.319 nan 8.230 nan 0.000 0.451 51 G N -0.266 108.534 108.800 -0.001 0.000 2.418 51 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.217 51 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.217 51 G C 1.448 176.366 174.900 0.031 0.000 1.158 51 G CA 0.664 45.766 45.100 0.004 0.000 0.771 51 G HN 0.289 nan 8.290 nan 0.000 0.545 52 F N 3.428 123.298 119.950 -0.133 0.000 2.043 52 F HA -0.087 4.439 4.527 -0.002 0.000 0.297 52 F C 0.146 175.996 175.800 0.083 0.000 1.121 52 F CA 1.677 59.645 58.000 -0.054 0.000 1.199 52 F CB -1.168 37.812 39.000 -0.034 0.000 0.968 52 F HN 0.150 nan 8.300 nan 0.000 0.478 53 P HA -0.105 nan 4.420 nan 0.000 0.218 53 P C 2.075 179.302 177.300 -0.122 0.000 1.152 53 P CA 2.313 65.141 63.100 -0.454 0.000 0.826 53 P CB -0.555 30.962 31.700 -0.304 0.000 0.790 54 I N -3.260 117.289 120.570 -0.035 0.000 2.439 54 I HA -0.079 4.090 4.170 -0.002 0.000 0.251 54 I C 1.926 178.088 176.117 0.075 0.000 1.139 54 I CA 1.275 62.595 61.300 0.033 0.000 1.438 54 I CB -0.925 37.102 38.000 0.043 0.000 1.085 54 I HN -0.204 nan 8.210 nan 0.000 0.427 55 N N 1.390 120.135 118.700 0.074 0.000 2.109 55 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 55 N C 1.878 177.475 175.510 0.145 0.000 1.034 55 N CA 1.536 54.650 53.050 0.105 0.000 0.846 55 N CB -0.525 38.022 38.487 0.100 0.000 1.010 55 N HN 0.381 nan 8.380 nan 0.000 0.425 56 F N 2.809 122.776 119.950 0.029 0.000 2.087 56 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 56 F C 2.320 178.167 175.800 0.078 0.000 1.100 56 F CA 1.136 59.163 58.000 0.046 0.000 1.226 56 F CB -0.425 38.531 39.000 -0.073 0.000 0.983 56 F HN -0.011 nan 8.300 nan 0.000 0.479 57 L N -0.056 121.241 121.223 0.124 0.000 2.012 57 L HA -0.244 4.094 4.340 -0.002 0.000 0.210 57 L C 2.184 179.136 176.870 0.136 0.000 1.073 57 L CA 2.584 57.476 54.840 0.086 0.000 0.748 57 L CB -1.370 40.736 42.059 0.078 0.000 0.891 57 L HN 0.257 nan 8.230 nan 0.000 0.431 58 T N 0.970 115.644 114.554 0.200 0.000 2.635 58 T HA -0.239 4.110 4.350 -0.002 0.000 0.267 58 T C 1.844 176.676 174.700 0.220 0.000 1.040 58 T CA 1.840 64.145 62.100 0.342 0.000 1.156 58 T CB -0.514 68.482 68.868 0.213 0.000 0.863 58 T HN 0.332 nan 8.240 nan 0.000 0.430 59 L N 0.498 121.756 121.223 0.058 0.000 1.990 59 L HA -0.114 4.225 4.340 -0.002 0.000 0.213 59 L C 2.115 178.933 176.870 -0.087 0.000 1.072 59 L CA 1.875 56.698 54.840 -0.028 0.000 0.755 59 L CB -1.415 40.596 42.059 -0.080 0.000 0.889 59 L HN 0.340 nan 8.230 nan 0.000 0.432 60 Y N -0.226 119.852 120.300 -0.370 0.000 2.070 60 Y HA -0.252 4.297 4.550 -0.002 0.000 0.280 60 Y C 2.461 178.303 175.900 -0.096 0.000 1.148 60 Y CA 2.592 60.492 58.100 -0.333 0.000 1.125 60 Y CB -0.635 37.534 38.460 -0.484 0.000 0.975 60 Y HN 0.032 nan 8.280 nan 0.000 0.492 61 V N -0.332 119.695 119.914 0.189 0.000 2.380 61 V HA -0.373 3.746 4.120 -0.002 0.000 0.251 61 V C 2.249 178.378 176.094 0.059 0.000 1.063 61 V CA 2.411 64.765 62.300 0.090 0.000 1.055 61 V CB -1.119 30.645 31.823 -0.098 0.000 0.657 61 V HN 0.528 nan 8.190 nan 0.000 0.455 62 T N -0.218 114.418 114.554 0.138 0.000 2.701 62 T HA -0.142 4.207 4.350 -0.002 0.000 0.263 62 T C 1.973 176.684 174.700 0.018 0.000 1.040 62 T CA 1.642 63.823 62.100 0.136 0.000 1.147 62 T CB -0.217 68.735 68.868 0.139 0.000 0.865 62 T HN 0.282 nan 8.240 nan 0.000 0.426 63 V N 1.813 121.688 119.914 -0.064 0.000 2.282 63 V HA -0.253 3.866 4.120 -0.002 0.000 0.249 63 V C 2.634 178.656 176.094 -0.120 0.000 1.057 63 V CA 2.027 64.258 62.300 -0.116 0.000 1.032 63 V CB -0.722 30.994 31.823 -0.179 0.000 0.645 63 V HN 0.524 nan 8.190 nan 0.000 0.447 64 Q N -0.667 119.037 119.800 -0.161 0.000 2.167 64 Q HA -0.153 4.185 4.340 -0.002 0.000 0.202 64 Q C 0.715 176.671 176.000 -0.075 0.000 0.970 64 Q CA 1.102 56.815 55.803 -0.150 0.000 0.855 64 Q CB 0.033 28.665 28.738 -0.178 0.000 0.911 64 Q HN 0.706 nan 8.270 nan 0.000 0.438 65 H N 0.895 119.912 119.070 -0.089 0.000 2.641 65 H HA 0.125 4.680 4.556 -0.002 0.000 0.295 65 H C 0.420 175.729 175.328 -0.033 0.000 1.070 65 H CA -0.583 55.434 56.048 -0.051 0.000 1.257 65 H CB 1.311 31.047 29.762 -0.042 0.000 1.393 65 H HN 0.082 nan 8.280 nan 0.000 0.464 66 K N 2.628 123.045 120.400 0.028 0.000 2.147 66 K HA -0.156 4.163 4.320 -0.002 0.000 0.205 66 K C 1.828 178.461 176.600 0.054 0.000 1.049 66 K CA 0.940 57.242 56.287 0.025 0.000 0.936 66 K CB 0.036 32.536 32.500 0.001 0.000 0.722 66 K HN 0.629 nan 8.250 nan 0.000 0.446 67 K N 0.473 120.917 120.400 0.073 0.000 2.362 67 K HA -0.083 4.236 4.320 -0.002 0.000 0.200 67 K C 0.519 177.177 176.600 0.096 0.000 1.046 67 K CA 0.629 56.965 56.287 0.080 0.000 0.952 67 K CB -0.054 32.494 32.500 0.079 0.000 0.753 67 K HN -0.123 nan 8.250 nan 0.000 0.466 68 L N 2.749 124.035 121.223 0.105 0.000 2.533 68 L HA 0.121 4.460 4.340 -0.002 0.000 0.239 68 L C 0.096 177.001 176.870 0.057 0.000 1.376 68 L CA 0.511 55.417 54.840 0.109 0.000 1.240 68 L CB -0.025 42.118 42.059 0.140 0.000 1.487 68 L HN 0.150 nan 8.230 nan 0.000 0.419 69 R N -0.521 120.041 120.500 0.103 0.000 2.727 69 R HA 0.232 4.571 4.340 -0.002 0.000 0.410 69 R C 0.526 177.025 176.300 0.331 0.000 1.101 69 R CA -0.044 56.157 56.100 0.169 0.000 1.045 69 R CB 0.304 30.720 30.300 0.193 0.000 1.380 69 R HN 0.413 nan 8.270 nan 0.000 0.587 70 T N -3.072 111.643 114.554 0.269 0.000 2.881 70 T HA 0.361 4.710 4.350 -0.002 0.000 0.278 70 T C -1.755 173.160 174.700 0.358 0.000 0.982 70 T CA -1.664 60.592 62.100 0.261 0.000 0.989 70 T CB 2.139 71.107 68.868 0.167 0.000 1.058 70 T HN -0.210 nan 8.240 nan 0.000 0.529 71 P HA -0.069 nan 4.420 nan 0.000 0.215 71 P C 1.745 179.166 177.300 0.203 0.000 1.157 71 P CA 0.434 63.686 63.100 0.253 0.000 0.874 71 P CB -0.091 31.692 31.700 0.139 0.000 0.790 72 L N -0.001 121.292 121.223 0.117 0.000 1.990 72 L HA -0.239 4.100 4.340 -0.002 0.000 0.213 72 L C 1.793 178.678 176.870 0.026 0.000 1.072 72 L CA 2.047 56.917 54.840 0.050 0.000 0.755 72 L CB -1.611 40.484 42.059 0.060 0.000 0.889 72 L HN -0.049 nan 8.230 nan 0.000 0.432 73 N N -2.272 116.497 118.700 0.114 0.000 2.094 73 N HA -0.279 4.460 4.740 -0.002 0.000 0.191 73 N C 1.809 177.324 175.510 0.008 0.000 1.023 73 N CA 1.717 54.820 53.050 0.088 0.000 0.857 73 N CB -0.376 38.180 38.487 0.115 0.000 1.013 73 N HN 0.341 nan 8.380 nan 0.000 0.426 74 Y N 1.048 121.383 120.300 0.058 0.000 2.145 74 Y HA -0.108 4.440 4.550 -0.002 0.000 0.286 74 Y C 2.289 178.217 175.900 0.047 0.000 1.145 74 Y CA 0.842 58.986 58.100 0.072 0.000 1.148 74 Y CB -0.107 38.420 38.460 0.111 0.000 0.981 74 Y HN 0.072 nan 8.280 nan 0.000 0.507 75 I N -0.567 120.112 120.570 0.181 0.000 2.226 75 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 75 I C 2.171 178.264 176.117 -0.041 0.000 1.100 75 I CA 1.542 62.894 61.300 0.087 0.000 1.374 75 I CB -1.204 36.826 38.000 0.051 0.000 1.057 75 I HN 0.259 nan 8.210 nan 0.000 0.413 76 L N -0.295 120.802 121.223 -0.210 0.000 2.156 76 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 76 L C 2.433 179.184 176.870 -0.199 0.000 1.095 76 L CA 0.733 55.334 54.840 -0.398 0.000 0.770 76 L CB -0.530 40.851 42.059 -1.129 0.000 0.914 76 L HN 0.169 nan 8.230 nan 0.000 0.439 77 L N 0.011 121.176 121.223 -0.098 0.000 2.012 77 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 77 L C 2.246 179.162 176.870 0.076 0.000 1.073 77 L CA 1.888 56.726 54.840 -0.004 0.000 0.748 77 L CB -0.770 41.277 42.059 -0.019 0.000 0.891 77 L HN 0.315 nan 8.230 nan 0.000 0.431 78 N N -0.357 118.416 118.700 0.121 0.000 2.069 78 N HA -0.224 4.514 4.740 -0.002 0.000 0.191 78 N C 1.821 177.440 175.510 0.181 0.000 1.031 78 N CA 2.221 55.408 53.050 0.227 0.000 0.852 78 N CB -0.405 38.231 38.487 0.249 0.000 1.018 78 N HN 0.479 nan 8.380 nan 0.000 0.423 79 L N -0.136 121.122 121.223 0.058 0.000 2.042 79 L HA -0.175 4.163 4.340 -0.002 0.000 0.210 79 L C 2.487 179.384 176.870 0.044 0.000 1.076 79 L CA 1.398 56.242 54.840 0.008 0.000 0.749 79 L CB -0.813 41.203 42.059 -0.070 0.000 0.893 79 L HN 0.218 nan 8.230 nan 0.000 0.432 80 A N -0.165 122.683 122.820 0.045 0.000 1.917 80 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 80 A C 2.359 180.037 177.584 0.157 0.000 1.182 80 A CA 2.177 54.261 52.037 0.079 0.000 0.633 80 A CB -0.908 18.134 19.000 0.069 0.000 0.819 80 A HN 0.217 nan 8.150 nan 0.000 0.448 81 V N -0.352 119.701 119.914 0.231 0.000 2.307 81 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 81 V C 3.069 179.480 176.094 0.528 0.000 1.045 81 V CA 1.848 64.374 62.300 0.376 0.000 1.024 81 V CB -1.289 30.807 31.823 0.455 0.000 0.651 81 V HN 0.636 nan 8.190 nan 0.000 0.449 82 A N 0.208 123.276 122.820 0.414 0.000 1.917 82 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 82 A C 1.969 179.671 177.584 0.198 0.000 1.182 82 A CA 2.242 54.441 52.037 0.270 0.000 0.633 82 A CB -0.705 18.282 19.000 -0.022 0.000 0.819 82 A HN 0.571 nan 8.150 nan 0.000 0.448 83 D N -0.061 120.397 120.400 0.097 0.000 2.144 83 D HA -0.100 4.538 4.640 -0.002 0.000 0.199 83 D C 1.892 178.163 176.300 -0.047 0.000 0.984 83 D CA 0.969 54.962 54.000 -0.012 0.000 0.834 83 D CB -0.361 40.423 40.800 -0.027 0.000 0.955 83 D HN 0.475 nan 8.370 nan 0.000 0.465 84 L N -0.444 120.821 121.223 0.070 0.000 2.141 84 L HA -0.107 4.231 4.340 -0.002 0.000 0.209 84 L C 2.250 179.090 176.870 -0.050 0.000 1.094 84 L CA 0.546 55.414 54.840 0.047 0.000 0.763 84 L CB -0.267 41.909 42.059 0.196 0.000 0.908 84 L HN -0.069 nan 8.230 nan 0.000 0.437 85 F N -0.571 119.388 119.950 0.015 0.000 2.186 85 F HA -0.208 4.318 4.527 -0.002 0.000 0.299 85 F C 2.529 178.112 175.800 -0.362 0.000 1.090 85 F CA 1.361 59.301 58.000 -0.101 0.000 1.307 85 F CB -0.302 38.820 39.000 0.203 0.000 1.019 85 F HN -0.024 nan 8.300 nan 0.000 0.489 86 M N -0.868 118.649 119.600 -0.139 0.000 2.077 86 M HA -0.198 4.281 4.480 -0.002 0.000 0.261 86 M C 2.223 177.943 176.300 -0.966 0.000 1.070 86 M CA 1.325 56.330 55.300 -0.491 0.000 1.125 86 M CB -0.619 31.644 32.600 -0.562 0.000 1.339 86 M HN -0.027 nan 8.290 nan 0.000 0.409 87 V N 0.283 119.669 119.914 -0.880 0.000 2.220 87 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 87 V C 2.086 177.799 176.094 -0.634 0.000 1.049 87 V CA 2.183 63.977 62.300 -0.842 0.000 1.003 87 V CB -0.741 30.569 31.823 -0.855 0.000 0.634 87 V HN 0.282 nan 8.190 nan 0.000 0.444 88 F N 0.892 120.664 119.950 -0.296 0.000 2.367 88 F HA 0.149 4.674 4.527 -0.002 0.000 0.298 88 F C 2.273 177.860 175.800 -0.354 0.000 1.094 88 F CA 1.007 58.839 58.000 -0.279 0.000 1.409 88 F CB -1.231 37.596 39.000 -0.290 0.000 1.064 88 F HN 0.191 nan 8.300 nan 0.000 0.528 89 G N -0.750 107.756 108.800 -0.489 0.000 2.426 89 G HA2 0.117 4.076 3.960 -0.002 0.000 0.214 89 G HA3 0.117 4.076 3.960 -0.002 0.000 0.214 89 G C 1.858 176.581 174.900 -0.294 0.000 1.156 89 G CA 0.805 45.339 45.100 -0.944 0.000 0.802 89 G HN 0.490 nan 8.290 nan 0.000 0.534 90 G N -0.165 108.542 108.800 -0.155 0.000 2.853 90 G HA2 0.190 4.149 3.960 -0.002 0.000 0.202 90 G HA3 0.190 4.149 3.960 -0.002 0.000 0.202 90 G C 1.402 176.484 174.900 0.303 0.000 1.118 90 G CA 0.115 45.323 45.100 0.180 0.000 0.831 90 G HN 0.132 nan 8.290 nan 0.000 0.613 91 F N 3.093 123.047 119.950 0.006 0.000 2.171 91 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 91 F C 3.160 178.997 175.800 0.061 0.000 1.090 91 F CA 1.388 59.390 58.000 0.004 0.000 1.293 91 F CB -1.417 37.535 39.000 -0.081 0.000 1.013 91 F HN 0.238 nan 8.300 nan 0.000 0.486 92 T N -2.936 111.764 114.554 0.243 0.000 2.737 92 T HA -0.226 4.123 4.350 -0.002 0.000 0.269 92 T C 1.850 176.726 174.700 0.292 0.000 1.040 92 T CA 2.109 64.346 62.100 0.229 0.000 1.142 92 T CB -1.142 67.837 68.868 0.185 0.000 0.861 92 T HN 0.213 nan 8.240 nan 0.000 0.456 93 T N 1.361 116.093 114.554 0.297 0.000 2.812 93 T HA -0.048 4.300 4.350 -0.002 0.000 0.264 93 T C 2.288 177.184 174.700 0.327 0.000 1.042 93 T CA 1.654 63.969 62.100 0.358 0.000 1.140 93 T CB -0.796 68.298 68.868 0.376 0.000 0.870 93 T HN 0.658 nan 8.240 nan 0.000 0.445 94 T N 1.824 116.557 114.554 0.298 0.000 2.821 94 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 94 T C 1.984 176.812 174.700 0.214 0.000 1.046 94 T CA 0.930 63.165 62.100 0.224 0.000 1.139 94 T CB -0.448 68.519 68.868 0.165 0.000 0.871 94 T HN 0.154 nan 8.240 nan 0.000 0.454 95 L N 0.385 121.752 121.223 0.239 0.000 1.955 95 L HA -0.018 4.321 4.340 -0.002 0.000 0.213 95 L C 2.175 179.182 176.870 0.228 0.000 1.072 95 L CA 2.276 57.258 54.840 0.236 0.000 0.755 95 L CB -1.574 40.638 42.059 0.255 0.000 0.888 95 L HN 0.423 nan 8.230 nan 0.000 0.432 96 Y N 0.387 120.759 120.300 0.120 0.000 2.207 96 Y HA -0.263 4.286 4.550 -0.002 0.000 0.287 96 Y C 2.445 178.327 175.900 -0.030 0.000 1.156 96 Y CA 2.351 60.492 58.100 0.068 0.000 1.182 96 Y CB -0.810 37.674 38.460 0.041 0.000 0.979 96 Y HN 0.324 nan 8.280 nan 0.000 0.521 97 T N -0.806 113.842 114.554 0.156 0.000 2.746 97 T HA -0.182 4.166 4.350 -0.002 0.000 0.267 97 T C 2.106 176.739 174.700 -0.111 0.000 1.039 97 T CA 1.711 63.722 62.100 -0.148 0.000 1.142 97 T CB -0.461 68.106 68.868 -0.501 0.000 0.866 97 T HN 0.335 nan 8.240 nan 0.000 0.444 98 S N 1.396 117.111 115.700 0.025 0.000 2.383 98 S HA 0.006 4.475 4.470 -0.002 0.000 0.229 98 S C 2.019 176.667 174.600 0.079 0.000 1.030 98 S CA 0.856 59.123 58.200 0.111 0.000 1.002 98 S CB -0.476 62.822 63.200 0.163 0.000 0.829 98 S HN 0.365 nan 8.310 nan 0.000 0.467 99 L N 0.134 121.364 121.223 0.013 0.000 2.056 99 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 99 L C 2.094 178.855 176.870 -0.183 0.000 1.078 99 L CA 1.390 56.177 54.840 -0.089 0.000 0.749 99 L CB -0.549 41.400 42.059 -0.184 0.000 0.901 99 L HN 0.341 nan 8.230 nan 0.000 0.433 100 H N -0.682 118.234 119.070 -0.258 0.000 2.551 100 H HA 0.153 4.708 4.556 -0.002 0.000 0.266 100 H C 1.574 176.756 175.328 -0.244 0.000 0.964 100 H CA 0.516 56.423 56.048 -0.234 0.000 1.180 100 H CB 0.154 29.682 29.762 -0.390 0.000 1.408 100 H HN 0.366 nan 8.280 nan 0.000 0.563 101 G N -0.235 108.410 108.800 -0.257 0.000 2.143 101 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.248 101 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.248 101 G C -0.207 174.470 174.900 -0.372 0.000 0.991 101 G CA 0.750 45.443 45.100 -0.678 0.000 0.689 101 G HN 0.667 nan 8.290 nan 0.000 0.522 102 Y N -3.949 116.125 120.300 -0.377 0.000 2.774 102 Y HA 0.623 5.171 4.550 -0.002 0.000 0.346 102 Y C -0.967 174.768 175.900 -0.275 0.000 1.222 102 Y CA -3.123 54.781 58.100 -0.326 0.000 1.088 102 Y CB 0.176 38.479 38.460 -0.262 0.000 1.354 102 Y HN 0.073 nan 8.280 nan 0.000 0.455 103 F N 3.028 122.915 119.950 -0.106 0.000 2.619 103 F HA 0.285 4.811 4.527 -0.002 0.000 0.350 103 F C 1.565 177.264 175.800 -0.167 0.000 1.259 103 F CA 0.084 58.037 58.000 -0.078 0.000 1.204 103 F CB 0.577 39.674 39.000 0.162 0.000 1.556 103 F HN 0.617 nan 8.300 nan 0.000 0.650 104 V N -0.407 119.165 119.914 -0.568 0.000 2.867 104 V HA -0.216 3.903 4.120 -0.002 0.000 0.260 104 V C 1.557 177.593 176.094 -0.096 0.000 1.099 104 V CA 1.614 63.629 62.300 -0.474 0.000 1.122 104 V CB -1.098 30.295 31.823 -0.717 0.000 0.708 104 V HN 0.593 nan 8.190 nan 0.000 0.490 105 F N 1.785 121.754 119.950 0.032 0.000 2.773 105 F HA 0.512 5.037 4.527 -0.002 0.000 0.304 105 F C 1.856 177.741 175.800 0.141 0.000 1.129 105 F CA 0.103 58.132 58.000 0.048 0.000 1.378 105 F CB -0.306 38.703 39.000 0.014 0.000 1.095 105 F HN 0.516 nan 8.300 nan 0.000 0.565 106 G N 1.715 110.772 108.800 0.427 0.000 2.633 106 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.263 106 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.263 106 G C -1.842 173.183 174.900 0.208 0.000 1.310 106 G CA -0.437 44.884 45.100 0.368 0.000 0.914 106 G HN 0.158 nan 8.290 nan 0.000 0.569 107 P HA -0.090 nan 4.420 nan 0.000 0.218 107 P C 2.084 179.336 177.300 -0.080 0.000 1.146 107 P CA 2.701 65.578 63.100 -0.371 0.000 0.813 107 P CB -0.135 31.250 31.700 -0.524 0.000 0.778 108 T N -1.855 112.682 114.554 -0.028 0.000 2.788 108 T HA -0.092 4.256 4.350 -0.002 0.000 0.268 108 T C 2.006 176.741 174.700 0.057 0.000 1.044 108 T CA 1.887 63.985 62.100 -0.003 0.000 1.139 108 T CB -1.292 67.562 68.868 -0.024 0.000 0.867 108 T HN 0.097 nan 8.240 nan 0.000 0.454 109 G N -0.037 108.866 108.800 0.171 0.000 2.421 109 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 109 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 109 G C 2.084 177.116 174.900 0.221 0.000 1.171 109 G CA 1.003 46.294 45.100 0.317 0.000 0.775 109 G HN 0.642 nan 8.290 nan 0.000 0.543 110 c N 0.780 119.339 118.600 -0.068 0.000 2.413 110 c HA -0.072 4.496 4.570 -0.002 0.000 0.277 110 c C 2.740 176.794 174.090 -0.059 0.000 1.265 110 c CA 1.398 57.514 56.329 -0.355 0.000 1.752 110 c CB -1.214 41.071 42.510 -0.375 0.000 1.998 110 c HN 0.402 nan 8.230 nan 0.000 0.489 111 N N 0.691 119.396 118.700 0.009 0.000 2.142 111 N HA -0.030 4.709 4.740 -0.002 0.000 0.186 111 N C 1.699 177.181 175.510 -0.047 0.000 1.023 111 N CA 1.378 54.439 53.050 0.017 0.000 0.852 111 N CB -0.609 37.900 38.487 0.037 0.000 0.998 111 N HN 0.541 nan 8.380 nan 0.000 0.424 112 L N 1.146 122.413 121.223 0.074 0.000 1.989 112 L HA -0.162 4.177 4.340 -0.002 0.000 0.211 112 L C 2.462 179.509 176.870 0.296 0.000 1.071 112 L CA 1.295 56.280 54.840 0.243 0.000 0.749 112 L CB -0.378 41.852 42.059 0.285 0.000 0.890 112 L HN 0.166 nan 8.230 nan 0.000 0.431 113 E N 0.171 120.505 120.200 0.223 0.000 2.077 113 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 113 E C 2.076 178.716 176.600 0.067 0.000 0.989 113 E CA 1.482 58.026 56.400 0.239 0.000 0.800 113 E CB -0.135 29.771 29.700 0.343 0.000 0.746 113 E HN 0.502 nan 8.360 nan 0.000 0.452 114 G N 0.062 108.753 108.800 -0.181 0.000 2.396 114 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.214 114 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.214 114 G C 1.491 175.868 174.900 -0.872 0.000 1.166 114 G CA 0.411 45.176 45.100 -0.560 0.000 0.793 114 G HN 0.271 nan 8.290 nan 0.000 0.533 115 F N 1.234 120.549 119.950 -1.058 0.000 2.026 115 F HA -0.013 4.513 4.527 -0.002 0.000 0.296 115 F C 2.299 177.849 175.800 -0.416 0.000 1.133 115 F CA 1.421 58.995 58.000 -0.708 0.000 1.188 115 F CB -0.444 38.169 39.000 -0.645 0.000 0.968 115 F HN 0.113 nan 8.300 nan 0.000 0.476 116 F N 0.355 120.230 119.950 -0.125 0.000 2.293 116 F HA -0.041 4.484 4.527 -0.002 0.000 0.300 116 F C 2.473 178.166 175.800 -0.178 0.000 1.086 116 F CA 0.985 58.884 58.000 -0.168 0.000 1.375 116 F CB -1.449 37.564 39.000 0.022 0.000 1.045 116 F HN 0.096 nan 8.300 nan 0.000 0.516 117 A N -0.231 122.622 122.820 0.056 0.000 1.855 117 A HA -0.156 4.162 4.320 -0.002 0.000 0.215 117 A C 2.283 179.880 177.584 0.021 0.000 1.191 117 A CA 2.237 54.334 52.037 0.099 0.000 0.613 117 A CB -1.301 17.777 19.000 0.131 0.000 0.829 117 A HN 0.314 nan 8.150 nan 0.000 0.442 118 T N 0.209 114.708 114.554 -0.092 0.000 2.720 118 T HA -0.151 4.197 4.350 -0.002 0.000 0.268 118 T C 1.848 176.390 174.700 -0.264 0.000 1.037 118 T CA 1.568 63.589 62.100 -0.133 0.000 1.144 118 T CB -0.400 68.457 68.868 -0.018 0.000 0.864 118 T HN 0.295 nan 8.240 nan 0.000 0.444 119 L N 1.377 122.348 121.223 -0.420 0.000 1.994 119 L HA 0.094 4.432 4.340 -0.002 0.000 0.208 119 L C 2.637 179.300 176.870 -0.344 0.000 1.071 119 L CA 2.128 56.664 54.840 -0.506 0.000 0.745 119 L CB -1.194 40.400 42.059 -0.776 0.000 0.892 119 L HN 0.290 nan 8.230 nan 0.000 0.431 120 G N -1.267 107.414 108.800 -0.198 0.000 2.418 120 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 120 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 120 G C 1.491 176.351 174.900 -0.067 0.000 1.158 120 G CA 0.625 45.659 45.100 -0.110 0.000 0.771 120 G HN 0.613 nan 8.290 nan 0.000 0.545 121 G N 0.533 109.296 108.800 -0.063 0.000 2.433 121 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.216 121 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.216 121 G C 1.661 176.415 174.900 -0.243 0.000 1.186 121 G CA 1.092 46.048 45.100 -0.240 0.000 0.779 121 G HN 0.337 nan 8.290 nan 0.000 0.543 122 E N 0.482 120.531 120.200 -0.252 0.000 2.077 122 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 122 E C 2.579 179.151 176.600 -0.047 0.000 0.989 122 E CA 0.488 56.818 56.400 -0.117 0.000 0.800 122 E CB -0.300 29.343 29.700 -0.094 0.000 0.746 122 E HN 0.516 nan 8.360 nan 0.000 0.452 123 I N 0.996 121.445 120.570 -0.201 0.000 2.264 123 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 123 I C 2.392 178.429 176.117 -0.134 0.000 1.111 123 I CA 1.143 62.278 61.300 -0.276 0.000 1.382 123 I CB -0.237 37.437 38.000 -0.544 0.000 1.060 123 I HN 0.011 nan 8.210 nan 0.000 0.418 124 A N 0.453 123.226 122.820 -0.079 0.000 1.902 124 A HA -0.185 4.133 4.320 -0.002 0.000 0.217 124 A C 2.368 179.877 177.584 -0.125 0.000 1.181 124 A CA 1.304 53.338 52.037 -0.005 0.000 0.623 124 A CB -0.780 18.323 19.000 0.172 0.000 0.818 124 A HN 0.412 nan 8.150 nan 0.000 0.443 125 L N -1.834 119.228 121.223 -0.270 0.000 1.994 125 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 125 L C 2.535 179.110 176.870 -0.492 0.000 1.071 125 L CA 1.967 56.392 54.840 -0.692 0.000 0.745 125 L CB -0.412 41.217 42.059 -0.715 0.000 0.892 125 L HN 0.686 nan 8.230 nan 0.000 0.431 126 W N -0.474 120.697 121.300 -0.214 0.000 2.425 126 W HA -0.119 4.540 4.660 -0.002 0.000 0.277 126 W C 2.765 179.259 176.519 -0.040 0.000 1.231 126 W CA 0.842 58.112 57.345 -0.125 0.000 1.248 126 W CB -0.313 29.025 29.460 -0.204 0.000 1.117 126 W HN 0.087 nan 8.180 nan 0.000 0.568 127 S N 0.709 116.473 115.700 0.107 0.000 2.382 127 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 127 S C 1.820 176.452 174.600 0.053 0.000 1.027 127 S CA 1.105 59.360 58.200 0.092 0.000 0.991 127 S CB -0.565 62.652 63.200 0.028 0.000 0.823 127 S HN 0.208 nan 8.310 nan 0.000 0.469 128 L N 1.026 122.220 121.223 -0.048 0.000 2.079 128 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 128 L C 2.294 179.149 176.870 -0.026 0.000 1.081 128 L CA 0.844 55.639 54.840 -0.076 0.000 0.752 128 L CB -0.766 41.164 42.059 -0.215 0.000 0.896 128 L HN 0.218 nan 8.230 nan 0.000 0.433 129 V N -0.701 119.211 119.914 -0.003 0.000 2.237 129 V HA -0.270 3.848 4.120 -0.002 0.000 0.245 129 V C 2.460 178.653 176.094 0.166 0.000 1.046 129 V CA 1.687 64.040 62.300 0.088 0.000 1.007 129 V CB -0.416 31.535 31.823 0.213 0.000 0.638 129 V HN 0.173 nan 8.190 nan 0.000 0.445 130 V N -0.193 119.870 119.914 0.248 0.000 2.317 130 V HA -0.319 3.799 4.120 -0.002 0.000 0.251 130 V C 2.346 178.511 176.094 0.119 0.000 1.065 130 V CA 2.267 64.710 62.300 0.239 0.000 1.049 130 V CB -0.580 31.429 31.823 0.311 0.000 0.651 130 V HN 0.445 nan 8.190 nan 0.000 0.450 131 L N -0.389 120.879 121.223 0.074 0.000 2.046 131 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 131 L C 2.711 179.581 176.870 -0.002 0.000 1.077 131 L CA 1.573 56.418 54.840 0.008 0.000 0.747 131 L CB -0.762 41.303 42.059 0.011 0.000 0.896 131 L HN 0.383 nan 8.230 nan 0.000 0.432 132 A N 0.217 123.059 122.820 0.038 0.000 1.902 132 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 132 A C 2.177 179.818 177.584 0.094 0.000 1.181 132 A CA 1.476 53.548 52.037 0.059 0.000 0.623 132 A CB -0.607 18.431 19.000 0.064 0.000 0.818 132 A HN 0.367 nan 8.150 nan 0.000 0.443 133 I N -0.734 119.903 120.570 0.111 0.000 2.252 133 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 133 I C 2.631 178.779 176.117 0.052 0.000 1.102 133 I CA 1.448 62.861 61.300 0.189 0.000 1.385 133 I CB -0.326 37.803 38.000 0.216 0.000 1.064 133 I HN 0.406 nan 8.210 nan 0.000 0.414 134 E N 1.432 121.499 120.200 -0.221 0.000 2.085 134 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 134 E C 2.282 178.710 176.600 -0.286 0.000 0.994 134 E CA 1.347 57.362 56.400 -0.641 0.000 0.801 134 E CB 0.047 29.261 29.700 -0.811 0.000 0.743 134 E HN 0.272 nan 8.360 nan 0.000 0.453 135 R N -0.022 120.413 120.500 -0.110 0.000 2.096 135 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 135 R C 2.255 178.579 176.300 0.040 0.000 1.127 135 R CA 1.160 57.242 56.100 -0.029 0.000 0.968 135 R CB -1.512 28.797 30.300 0.015 0.000 0.861 135 R HN 0.361 nan 8.270 nan 0.000 0.440 136 Y N 1.365 121.635 120.300 -0.050 0.000 2.089 136 Y HA -0.160 4.389 4.550 -0.002 0.000 0.282 136 Y C 2.215 178.113 175.900 -0.003 0.000 1.139 136 Y CA 1.066 59.156 58.100 -0.018 0.000 1.123 136 Y CB -0.682 37.796 38.460 0.031 0.000 0.980 136 Y HN -0.221 nan 8.280 nan 0.000 0.493 137 V N -0.455 119.342 119.914 -0.195 0.000 2.332 137 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 137 V C 2.406 178.415 176.094 -0.143 0.000 1.055 137 V CA 1.962 64.123 62.300 -0.232 0.000 1.038 137 V CB -0.863 30.971 31.823 0.018 0.000 0.651 137 V HN 0.372 nan 8.190 nan 0.000 0.450 138 V N -0.889 118.955 119.914 -0.116 0.000 2.719 138 V HA -0.067 4.052 4.120 -0.002 0.000 0.252 138 V C 2.011 178.070 176.094 -0.059 0.000 1.065 138 V CA 1.238 63.487 62.300 -0.084 0.000 1.086 138 V CB 0.376 32.142 31.823 -0.097 0.000 0.700 138 V HN 0.430 nan 8.190 nan 0.000 0.467 139 V N -2.015 117.869 119.914 -0.050 0.000 3.565 139 V HA 0.022 4.141 4.120 -0.002 0.000 0.260 139 V C 1.554 177.636 176.094 -0.020 0.000 1.231 139 V CA 1.136 63.422 62.300 -0.023 0.000 1.100 139 V CB 0.499 32.321 31.823 -0.002 0.000 0.807 139 V HN 0.650 nan 8.190 nan 0.000 0.454 140 C N -0.701 118.568 119.300 -0.053 0.000 3.757 140 C HA 0.192 4.651 4.460 -0.002 0.000 0.358 140 C C 1.168 176.100 174.990 -0.097 0.000 1.484 140 C CA -0.842 58.149 59.018 -0.045 0.000 1.862 140 C CB -0.400 27.349 27.740 0.015 0.000 2.654 140 C HN 0.723 nan 8.230 nan 0.000 0.699 141 K N 1.132 121.446 120.400 -0.142 0.000 3.602 141 K HA -0.239 4.079 4.320 -0.002 0.000 0.274 141 K C -1.726 174.811 176.600 -0.105 0.000 0.864 141 K CA 0.893 57.113 56.287 -0.110 0.000 0.682 141 K CB -1.685 30.788 32.500 -0.045 0.000 1.576 141 K HN 0.409 nan 8.250 nan 0.000 0.447 142 P HA -0.211 nan 4.420 nan 0.000 0.212 142 P C 0.908 178.176 177.300 -0.053 0.000 1.180 142 P CA 0.990 64.025 63.100 -0.108 0.000 0.906 142 P CB 0.054 31.660 31.700 -0.155 0.000 0.782 143 M N 0.394 119.955 119.600 -0.064 0.000 2.231 143 M HA 0.021 4.500 4.480 -0.002 0.000 0.299 143 M C 0.812 177.116 176.300 0.007 0.000 1.076 143 M CA 0.476 55.752 55.300 -0.039 0.000 1.152 143 M CB -0.313 32.227 32.600 -0.099 0.000 1.414 143 M HN -0.154 nan 8.290 nan 0.000 0.439 144 S N 0.822 116.528 115.700 0.010 0.000 2.688 144 S HA -0.059 4.410 4.470 -0.002 0.000 0.248 144 S C 0.339 174.987 174.600 0.080 0.000 1.361 144 S CA -0.206 58.015 58.200 0.035 0.000 0.979 144 S CB -0.238 62.977 63.200 0.025 0.000 0.947 144 S HN 0.810 nan 8.310 nan 0.000 0.545 145 N N 0.962 119.705 118.700 0.072 0.000 2.670 145 N HA 0.077 4.815 4.740 -0.002 0.000 0.296 145 N C -1.217 174.376 175.510 0.138 0.000 1.216 145 N CA -0.116 52.979 53.050 0.075 0.000 1.123 145 N CB -0.306 38.207 38.487 0.044 0.000 1.459 145 N HN 0.286 nan 8.380 nan 0.000 0.509 146 F N 2.472 122.400 119.950 -0.037 0.000 2.538 146 F HA 0.468 4.994 4.527 -0.002 0.000 0.325 146 F C -0.556 175.207 175.800 -0.062 0.000 1.066 146 F CA -1.343 56.625 58.000 -0.053 0.000 0.946 146 F CB 1.133 40.093 39.000 -0.067 0.000 1.199 146 F HN 0.205 nan 8.300 nan 0.000 0.473 147 R N 4.311 124.113 120.500 -1.164 0.000 2.422 147 R HA 0.372 4.711 4.340 -0.002 0.000 0.307 147 R C -1.777 173.759 176.300 -1.273 0.000 1.004 147 R CA -0.568 55.008 56.100 -0.874 0.000 0.882 147 R CB 0.522 30.577 30.300 -0.409 0.000 1.164 147 R HN 0.600 nan 8.270 nan 0.000 0.489 148 F N 3.700 123.066 119.950 -0.973 0.000 2.661 148 F HA 0.359 4.885 4.527 -0.002 0.000 0.356 148 F C 0.480 176.094 175.800 -0.311 0.000 1.244 148 F CA -0.109 57.497 58.000 -0.657 0.000 1.290 148 F CB 0.055 38.882 39.000 -0.289 0.000 1.677 148 F HN 0.820 nan 8.300 nan 0.000 0.649 149 G N 2.166 110.877 108.800 -0.148 0.000 2.695 149 G HA2 0.112 4.070 3.960 -0.002 0.000 0.213 149 G HA3 0.112 4.070 3.960 -0.002 0.000 0.213 149 G C 0.761 175.669 174.900 0.014 0.000 1.406 149 G CA -0.310 44.786 45.100 -0.006 0.000 1.049 149 G HN 0.395 nan 8.290 nan 0.000 0.573 150 E N 0.238 120.433 120.200 -0.009 0.000 2.085 150 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 150 E C 2.342 178.827 176.600 -0.192 0.000 0.994 150 E CA 1.056 57.393 56.400 -0.104 0.000 0.801 150 E CB -0.058 29.646 29.700 0.007 0.000 0.743 150 E HN 0.357 nan 8.360 nan 0.000 0.453 151 N N 0.710 119.351 118.700 -0.098 0.000 2.069 151 N HA -0.176 4.563 4.740 -0.002 0.000 0.191 151 N C 1.738 177.102 175.510 -0.243 0.000 1.031 151 N CA 1.386 54.347 53.050 -0.149 0.000 0.852 151 N CB -0.593 37.819 38.487 -0.124 0.000 1.018 151 N HN 0.349 nan 8.380 nan 0.000 0.423 152 H N 0.912 119.801 119.070 -0.302 0.000 2.457 152 H HA 0.142 4.697 4.556 -0.002 0.000 0.294 152 H C 2.090 177.221 175.328 -0.328 0.000 1.064 152 H CA 1.073 56.856 56.048 -0.440 0.000 1.330 152 H CB -0.237 28.962 29.762 -0.937 0.000 1.395 152 H HN 0.292 nan 8.280 nan 0.000 0.541 153 A N 1.393 124.118 122.820 -0.157 0.000 1.851 153 A HA -0.177 4.141 4.320 -0.002 0.000 0.216 153 A C 2.135 179.595 177.584 -0.205 0.000 1.195 153 A CA 1.779 53.703 52.037 -0.188 0.000 0.622 153 A CB -0.560 18.029 19.000 -0.685 0.000 0.831 153 A HN 0.275 nan 8.150 nan 0.000 0.444 154 I N -0.658 119.729 120.570 -0.305 0.000 2.118 154 I HA -0.273 3.896 4.170 -0.002 0.000 0.241 154 I C 2.526 178.634 176.117 -0.015 0.000 1.070 154 I CA 1.548 62.781 61.300 -0.112 0.000 1.327 154 I CB -1.511 36.432 38.000 -0.095 0.000 1.034 154 I HN 0.252 nan 8.210 nan 0.000 0.405 155 M N 0.949 120.508 119.600 -0.068 0.000 2.159 155 M HA -0.090 4.389 4.480 -0.002 0.000 0.263 155 M C 2.425 178.776 176.300 0.085 0.000 1.063 155 M CA 1.663 56.947 55.300 -0.027 0.000 1.110 155 M CB -1.998 30.518 32.600 -0.139 0.000 1.374 155 M HN 0.345 nan 8.290 nan 0.000 0.411 156 G N -0.271 108.588 108.800 0.100 0.000 2.459 156 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.217 156 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.217 156 G C 1.684 176.772 174.900 0.313 0.000 1.183 156 G CA 1.091 46.334 45.100 0.239 0.000 0.776 156 G HN 0.346 nan 8.290 nan 0.000 0.552 157 V N 1.742 121.813 119.914 0.260 0.000 2.255 157 V HA -0.174 3.944 4.120 -0.002 0.000 0.247 157 V C 3.385 179.711 176.094 0.388 0.000 1.051 157 V CA 2.208 64.703 62.300 0.325 0.000 1.018 157 V CB -1.091 30.921 31.823 0.315 0.000 0.641 157 V HN 0.494 nan 8.190 nan 0.000 0.445 158 A N -0.389 122.597 122.820 0.277 0.000 1.917 158 A HA -0.303 4.016 4.320 -0.002 0.000 0.219 158 A C 2.119 179.860 177.584 0.261 0.000 1.182 158 A CA 2.353 54.534 52.037 0.239 0.000 0.633 158 A CB -0.824 18.254 19.000 0.130 0.000 0.819 158 A HN 0.565 nan 8.150 nan 0.000 0.448 159 F N 2.049 122.059 119.950 0.101 0.000 2.069 159 F HA -0.245 4.281 4.527 -0.002 0.000 0.298 159 F C 2.770 178.563 175.800 -0.012 0.000 1.113 159 F CA 2.713 60.732 58.000 0.031 0.000 1.214 159 F CB -0.973 38.049 39.000 0.036 0.000 0.978 159 F HN 0.363 nan 8.300 nan 0.000 0.474 160 T N -2.373 112.141 114.554 -0.067 0.000 2.737 160 T HA -0.312 4.037 4.350 -0.002 0.000 0.269 160 T C 1.827 176.318 174.700 -0.349 0.000 1.040 160 T CA 1.734 63.695 62.100 -0.231 0.000 1.142 160 T CB -1.360 67.484 68.868 -0.040 0.000 0.861 160 T HN 0.527 nan 8.240 nan 0.000 0.456 161 W N 0.903 122.110 121.300 -0.156 0.000 2.388 161 W HA 0.144 4.802 4.660 -0.002 0.000 0.294 161 W C 2.662 179.064 176.519 -0.195 0.000 1.212 161 W CA 0.339 57.598 57.345 -0.144 0.000 1.271 161 W CB -0.557 28.856 29.460 -0.079 0.000 1.126 161 W HN 0.086 nan 8.180 nan 0.000 0.535 162 V N 0.099 119.981 119.914 -0.053 0.000 2.307 162 V HA -0.331 3.787 4.120 -0.002 0.000 0.245 162 V C 2.264 178.183 176.094 -0.291 0.000 1.045 162 V CA 1.510 63.733 62.300 -0.130 0.000 1.024 162 V CB -0.791 30.956 31.823 -0.126 0.000 0.651 162 V HN 0.076 nan 8.190 nan 0.000 0.449 163 M N 0.101 119.311 119.600 -0.650 0.000 2.077 163 M HA -0.090 4.388 4.480 -0.002 0.000 0.261 163 M C 2.478 178.514 176.300 -0.440 0.000 1.070 163 M CA 2.258 57.064 55.300 -0.825 0.000 1.125 163 M CB -1.630 29.689 32.600 -2.135 0.000 1.339 163 M HN 0.389 nan 8.290 nan 0.000 0.409 164 A N 0.249 122.817 122.820 -0.421 0.000 1.940 164 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 164 A C 2.316 179.760 177.584 -0.233 0.000 1.176 164 A CA 1.464 53.334 52.037 -0.277 0.000 0.631 164 A CB -0.977 17.810 19.000 -0.354 0.000 0.814 164 A HN 0.495 nan 8.150 nan 0.000 0.446 165 L N -1.125 120.018 121.223 -0.133 0.000 2.156 165 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 165 L C 2.962 179.864 176.870 0.052 0.000 1.095 165 L CA 0.705 55.548 54.840 0.005 0.000 0.770 165 L CB -0.434 41.684 42.059 0.097 0.000 0.914 165 L HN 0.415 nan 8.230 nan 0.000 0.439 166 A N -1.106 121.728 122.820 0.022 0.000 2.070 166 A HA -0.258 4.061 4.320 -0.002 0.000 0.220 166 A C 2.410 180.104 177.584 0.184 0.000 1.159 166 A CA 1.829 53.960 52.037 0.157 0.000 0.656 166 A CB -0.906 18.219 19.000 0.208 0.000 0.800 166 A HN 0.587 nan 8.150 nan 0.000 0.453 167 C N -1.992 117.193 119.300 -0.193 0.000 2.513 167 C HA 0.495 4.954 4.460 -0.002 0.000 0.292 167 C C 3.020 178.061 174.990 0.085 0.000 1.359 167 C CA 0.927 59.749 59.018 -0.326 0.000 1.778 167 C CB -0.743 26.383 27.740 -1.024 0.000 2.180 167 C HN 0.639 nan 8.230 nan 0.000 0.509 168 A N 0.193 123.025 122.820 0.021 0.000 1.975 168 A HA 0.375 4.694 4.320 -0.002 0.000 0.215 168 A C 2.318 180.151 177.584 0.416 0.000 1.170 168 A CA 1.596 53.714 52.037 0.134 0.000 0.656 168 A CB -0.820 17.988 19.000 -0.319 0.000 0.821 168 A HN 0.723 nan 8.150 nan 0.000 0.449 169 A N 0.325 123.365 122.820 0.367 0.000 1.898 169 A HA 0.133 4.452 4.320 -0.002 0.000 0.214 169 A C 0.097 177.770 177.584 0.149 0.000 1.183 169 A CA 1.303 53.525 52.037 0.308 0.000 0.622 169 A CB -1.430 17.711 19.000 0.234 0.000 0.824 169 A HN 0.393 nan 8.150 nan 0.000 0.444 170 P HA -0.145 nan 4.420 nan 0.000 0.217 170 P C -1.438 175.835 177.300 -0.045 0.000 1.151 170 P CA 1.784 64.987 63.100 0.172 0.000 0.849 170 P CB -0.758 31.204 31.700 0.437 0.000 0.787 171 P HA -0.016 nan 4.420 nan 0.000 0.237 171 P C 1.248 178.364 177.300 -0.306 0.000 1.178 171 P CA 0.917 63.678 63.100 -0.566 0.000 0.766 171 P CB -0.335 30.686 31.700 -1.131 0.000 0.876 172 L N -0.286 120.871 121.223 -0.110 0.000 2.341 172 L HA 0.013 4.351 4.340 -0.002 0.000 0.214 172 L C 1.752 178.592 176.870 -0.050 0.000 1.115 172 L CA 0.863 55.676 54.840 -0.045 0.000 0.820 172 L CB -0.121 41.901 42.059 -0.062 0.000 0.944 172 L HN -0.107 nan 8.230 nan 0.000 0.452 173 V N -4.284 115.612 119.914 -0.031 0.000 2.988 173 V HA 0.659 4.778 4.120 -0.002 0.000 0.356 173 V C 0.803 176.903 176.094 0.010 0.000 1.380 173 V CA 0.211 62.505 62.300 -0.011 0.000 1.184 173 V CB 0.102 31.925 31.823 0.000 0.000 1.204 173 V HN 0.351 nan 8.190 nan 0.000 0.530 174 G N -0.843 107.963 108.800 0.010 0.000 2.284 174 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.201 174 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.201 174 G C -0.386 174.593 174.900 0.131 0.000 0.998 174 G CA -0.073 45.054 45.100 0.046 0.000 0.651 174 G HN 0.664 nan 8.290 nan 0.000 0.489 175 W N 2.621 123.847 121.300 -0.123 0.000 2.317 175 W HA 0.683 5.342 4.660 -0.002 0.000 0.327 175 W C 0.724 177.034 176.519 -0.349 0.000 1.036 175 W CA -0.114 57.155 57.345 -0.127 0.000 1.419 175 W CB 0.189 29.629 29.460 -0.033 0.000 1.253 175 W HN 0.968 nan 8.180 nan 0.000 0.392 176 S N 3.023 118.641 115.700 -0.136 0.000 3.513 176 S HA -0.199 4.270 4.470 -0.002 0.000 0.636 176 S C -0.407 173.959 174.600 -0.391 0.000 2.452 176 S CA 1.392 59.357 58.200 -0.390 0.000 2.644 176 S CB -0.524 62.076 63.200 -1.000 0.000 0.331 176 S HN 0.984 nan 8.310 nan 0.000 1.787 177 R N -0.408 119.812 120.500 -0.468 0.000 2.709 177 R HA 0.527 4.865 4.340 -0.002 0.000 0.270 177 R C -1.884 174.159 176.300 -0.428 0.000 1.038 177 R CA -1.025 54.830 56.100 -0.409 0.000 0.872 177 R CB -0.043 30.147 30.300 -0.182 0.000 1.259 177 R HN 0.487 nan 8.270 nan 0.000 0.473 178 Y N 1.359 121.602 120.300 -0.095 0.000 2.359 178 Y HA 0.531 5.080 4.550 -0.002 0.000 0.330 178 Y C 0.620 176.524 175.900 0.006 0.000 1.143 178 Y CA -0.250 57.825 58.100 -0.042 0.000 1.318 178 Y CB 0.802 39.253 38.460 -0.015 0.000 1.234 178 Y HN 0.487 nan 8.280 nan 0.000 0.522 179 I N 5.012 125.705 120.570 0.205 0.000 2.827 179 I HA 0.428 4.597 4.170 -0.002 0.000 0.298 179 I C -2.824 173.392 176.117 0.165 0.000 1.235 179 I CA -2.721 58.686 61.300 0.178 0.000 1.021 179 I CB 2.787 40.875 38.000 0.146 0.000 1.259 179 I HN 0.325 nan 8.210 nan 0.000 0.427 180 P HA 0.181 nan 4.420 nan 0.000 0.269 180 P C -1.498 175.892 177.300 0.151 0.000 1.209 180 P CA 0.103 63.308 63.100 0.174 0.000 0.776 180 P CB 0.454 32.223 31.700 0.115 0.000 0.876 181 E N 0.867 121.217 120.200 0.249 0.000 2.336 181 E HA 0.496 4.844 4.350 -0.002 0.000 0.267 181 E C 0.634 177.401 176.600 0.280 0.000 0.906 181 E CA -0.702 55.856 56.400 0.264 0.000 0.781 181 E CB 1.800 31.763 29.700 0.439 0.000 1.261 181 E HN 0.585 nan 8.360 nan 0.000 0.436 182 G N 1.762 110.740 108.800 0.297 0.000 2.629 182 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.313 182 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.313 182 G C 0.768 175.756 174.900 0.146 0.000 1.217 182 G CA 0.784 46.033 45.100 0.249 0.000 0.994 182 G HN 0.587 nan 8.290 nan 0.000 0.549 183 M N 1.233 120.863 119.600 0.050 0.000 2.722 183 M HA 0.094 4.573 4.480 -0.002 0.000 0.238 183 M C 1.064 177.406 176.300 0.070 0.000 1.098 183 M CA 1.551 56.825 55.300 -0.044 0.000 1.062 183 M CB -0.076 32.328 32.600 -0.327 0.000 1.573 183 M HN 0.523 nan 8.290 nan 0.000 0.531 184 Q N -2.486 117.392 119.800 0.129 0.000 2.493 184 Q HA -0.202 4.137 4.340 -0.002 0.000 0.260 184 Q C 0.390 176.482 176.000 0.154 0.000 0.873 184 Q CA 0.756 56.651 55.803 0.152 0.000 1.150 184 Q CB -2.854 25.902 28.738 0.030 0.000 1.393 184 Q HN 0.634 nan 8.270 nan 0.000 0.607 185 C N 0.279 119.687 119.300 0.179 0.000 3.183 185 C HA 0.357 4.816 4.460 -0.002 0.000 0.285 185 C C 1.150 176.269 174.990 0.217 0.000 1.313 185 C CA 0.497 59.530 59.018 0.024 0.000 1.711 185 C CB 0.031 27.856 27.740 0.143 0.000 2.135 185 C HN 0.589 nan 8.230 nan 0.000 0.651 186 S N -1.229 114.721 115.700 0.417 0.000 2.627 186 S HA 0.734 5.203 4.470 -0.002 0.000 0.283 186 S C -1.143 173.731 174.600 0.457 0.000 1.127 186 S CA -0.484 57.935 58.200 0.365 0.000 0.863 186 S CB 1.258 64.435 63.200 -0.038 0.000 1.121 186 S HN 0.226 nan 8.310 nan 0.000 0.479 187 c N 1.113 119.918 118.600 0.341 0.000 2.455 187 c HA 0.979 5.547 4.570 -0.002 0.000 0.320 187 c C 0.873 175.120 174.090 0.263 0.000 1.226 187 c CA 0.086 56.570 56.329 0.258 0.000 1.569 187 c CB 0.785 43.360 42.510 0.107 0.000 2.200 187 c HN 1.222 nan 8.230 nan 0.000 0.491 188 G N 2.185 111.191 108.800 0.342 0.000 3.015 188 G HA2 0.645 4.604 3.960 -0.002 0.000 0.281 188 G HA3 0.645 4.604 3.960 -0.002 0.000 0.281 188 G C -0.712 174.340 174.900 0.254 0.000 1.386 188 G CA -0.498 44.846 45.100 0.406 0.000 0.959 188 G HN 0.534 nan 8.290 nan 0.000 0.522 189 I N 0.931 121.531 120.570 0.050 0.000 2.892 189 I HA 0.028 4.196 4.170 -0.002 0.000 0.287 189 I C 0.175 175.832 176.117 -0.767 0.000 1.205 189 I CA -0.294 60.790 61.300 -0.359 0.000 1.409 189 I CB 1.116 39.017 38.000 -0.165 0.000 1.367 189 I HN 0.374 nan 8.210 nan 0.000 0.597 190 D N 5.577 125.719 120.400 -0.431 0.000 2.416 190 D HA 0.006 4.645 4.640 -0.002 0.000 0.240 190 D C 0.377 176.581 176.300 -0.161 0.000 1.250 190 D CA 0.007 53.893 54.000 -0.189 0.000 0.967 190 D CB 0.010 40.788 40.800 -0.036 0.000 1.059 190 D HN 0.266 nan 8.370 nan 0.000 0.512 191 Y N 1.745 122.110 120.300 0.109 0.000 2.466 191 Y HA 0.076 4.625 4.550 -0.002 0.000 0.272 191 Y C 1.091 176.977 175.900 -0.023 0.000 1.169 191 Y CA -0.149 57.980 58.100 0.048 0.000 1.285 191 Y CB -0.518 37.849 38.460 -0.155 0.000 1.078 191 Y HN 0.379 nan 8.280 nan 0.000 0.523 192 Y N 0.469 120.871 120.300 0.169 0.000 2.347 192 Y HA 0.078 4.627 4.550 -0.002 0.000 0.294 192 Y C 1.238 177.076 175.900 -0.104 0.000 1.117 192 Y CA 0.571 58.655 58.100 -0.027 0.000 1.184 192 Y CB 0.062 38.438 38.460 -0.139 0.000 1.047 192 Y HN -0.027 nan 8.280 nan 0.000 0.546 193 T N -3.079 111.575 114.554 0.167 0.000 2.916 193 T HA 0.309 4.658 4.350 -0.002 0.000 0.292 193 T C -2.331 172.474 174.700 0.174 0.000 1.055 193 T CA -2.327 59.859 62.100 0.144 0.000 1.009 193 T CB 2.557 71.529 68.868 0.173 0.000 1.118 193 T HN -0.257 nan 8.240 nan 0.000 0.497 194 P HA -0.038 nan 4.420 nan 0.000 0.221 194 P C 0.671 178.094 177.300 0.205 0.000 1.155 194 P CA 0.605 63.798 63.100 0.156 0.000 0.812 194 P CB -0.420 31.333 31.700 0.088 0.000 0.801 195 H N 1.518 120.637 119.070 0.082 0.000 2.000 195 H HA -0.131 4.424 4.556 -0.002 0.000 0.321 195 H C 0.647 176.020 175.328 0.075 0.000 0.878 195 H CA 0.062 56.151 56.048 0.069 0.000 1.061 195 H CB -0.210 29.591 29.762 0.065 0.000 1.579 195 H HN 0.222 nan 8.280 nan 0.000 0.316 196 E N 2.505 122.679 120.200 -0.043 0.000 2.273 196 E HA -0.214 4.135 4.350 -0.002 0.000 0.198 196 E C 1.504 178.057 176.600 -0.079 0.000 1.002 196 E CA 1.517 57.902 56.400 -0.024 0.000 0.828 196 E CB 0.057 29.746 29.700 -0.018 0.000 0.747 196 E HN 0.746 nan 8.360 nan 0.000 0.491 197 E N 0.044 120.090 120.200 -0.257 0.000 2.204 197 E HA -0.104 4.244 4.350 -0.002 0.000 0.195 197 E C 1.689 178.254 176.600 -0.058 0.000 0.990 197 E CA 1.601 57.880 56.400 -0.201 0.000 0.821 197 E CB -0.206 29.302 29.700 -0.321 0.000 0.750 197 E HN 0.335 nan 8.360 nan 0.000 0.477 198 T N -2.487 112.084 114.554 0.027 0.000 3.129 198 T HA 0.151 4.500 4.350 -0.002 0.000 0.267 198 T C 0.186 175.041 174.700 0.259 0.000 1.018 198 T CA -0.542 61.655 62.100 0.161 0.000 0.903 198 T CB -0.094 68.907 68.868 0.222 0.000 1.067 198 T HN -0.028 nan 8.240 nan 0.000 0.549 199 N N 2.431 121.258 118.700 0.212 0.000 2.725 199 N HA -0.179 4.560 4.740 -0.002 0.000 0.251 199 N C 0.297 176.043 175.510 0.393 0.000 1.031 199 N CA 0.550 53.780 53.050 0.301 0.000 0.720 199 N CB -1.205 37.479 38.487 0.329 0.000 0.930 199 N HN 0.441 nan 8.380 nan 0.000 0.543 200 N N 1.318 120.187 118.700 0.280 0.000 2.011 200 N HA -0.193 4.546 4.740 -0.002 0.000 0.199 200 N C 1.680 177.383 175.510 0.323 0.000 1.047 200 N CA 1.743 54.941 53.050 0.248 0.000 0.863 200 N CB -0.334 38.295 38.487 0.237 0.000 1.056 200 N HN 0.454 nan 8.380 nan 0.000 0.427 201 E N 0.447 120.867 120.200 0.367 0.000 2.113 201 E HA -0.209 4.139 4.350 -0.002 0.000 0.210 201 E C 1.943 178.782 176.600 0.400 0.000 1.040 201 E CA 2.134 58.809 56.400 0.458 0.000 0.847 201 E CB -0.443 29.451 29.700 0.323 0.000 0.755 201 E HN 0.503 nan 8.360 nan 0.000 0.459 202 S N -1.089 114.854 115.700 0.405 0.000 2.447 202 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 202 S C 2.006 176.872 174.600 0.444 0.000 1.006 202 S CA 0.816 59.286 58.200 0.449 0.000 0.957 202 S CB -0.504 62.994 63.200 0.497 0.000 0.773 202 S HN 0.380 nan 8.310 nan 0.000 0.507 203 F N 2.351 122.349 119.950 0.080 0.000 2.128 203 F HA 0.088 4.614 4.527 -0.002 0.000 0.295 203 F C 2.202 177.879 175.800 -0.205 0.000 1.100 203 F CA 0.989 58.672 58.000 -0.529 0.000 1.260 203 F CB -0.379 37.978 39.000 -1.071 0.000 1.009 203 F HN 0.048 nan 8.300 nan 0.000 0.476 204 V N 1.091 120.989 119.914 -0.027 0.000 2.332 204 V HA -0.331 3.787 4.120 -0.002 0.000 0.248 204 V C 2.458 178.468 176.094 -0.139 0.000 1.055 204 V CA 1.624 63.799 62.300 -0.207 0.000 1.038 204 V CB -0.671 30.750 31.823 -0.670 0.000 0.651 204 V HN 0.332 nan 8.190 nan 0.000 0.450 205 I N -0.379 120.195 120.570 0.005 0.000 2.142 205 I HA -0.267 3.902 4.170 -0.002 0.000 0.240 205 I C 2.463 178.647 176.117 0.112 0.000 1.078 205 I CA 2.182 63.569 61.300 0.145 0.000 1.343 205 I CB -1.336 36.797 38.000 0.221 0.000 1.046 205 I HN 0.471 nan 8.210 nan 0.000 0.405 206 Y N 1.564 121.817 120.300 -0.079 0.000 2.128 206 Y HA -0.296 4.253 4.550 -0.002 0.000 0.284 206 Y C 2.802 178.586 175.900 -0.192 0.000 1.154 206 Y CA 2.057 60.089 58.100 -0.115 0.000 1.149 206 Y CB -0.418 37.946 38.460 -0.161 0.000 0.976 206 Y HN 0.049 nan 8.280 nan 0.000 0.505 207 M N -1.131 118.090 119.600 -0.631 0.000 2.067 207 M HA -0.217 4.262 4.480 -0.002 0.000 0.260 207 M C 1.892 178.006 176.300 -0.310 0.000 1.069 207 M CA 2.141 57.060 55.300 -0.634 0.000 1.117 207 M CB -0.470 31.699 32.600 -0.718 0.000 1.334 207 M HN 0.344 nan 8.290 nan 0.000 0.407 208 F N -0.203 119.663 119.950 -0.141 0.000 2.216 208 F HA -0.167 4.359 4.527 -0.002 0.000 0.300 208 F C 2.195 178.028 175.800 0.054 0.000 1.085 208 F CA 1.206 59.208 58.000 0.003 0.000 1.326 208 F CB -0.755 38.266 39.000 0.034 0.000 1.027 208 F HN -0.016 nan 8.300 nan 0.000 0.497 209 V N -1.485 118.517 119.914 0.146 0.000 2.331 209 V HA -0.157 3.962 4.120 -0.002 0.000 0.242 209 V C 2.114 178.182 176.094 -0.043 0.000 1.034 209 V CA 1.264 63.606 62.300 0.071 0.000 1.027 209 V CB -0.435 31.435 31.823 0.078 0.000 0.667 209 V HN 0.070 nan 8.190 nan 0.000 0.457 210 V N -0.673 119.126 119.914 -0.191 0.000 2.649 210 V HA -0.056 4.063 4.120 -0.002 0.000 0.248 210 V C 1.700 177.553 176.094 -0.402 0.000 1.054 210 V CA 1.320 63.420 62.300 -0.334 0.000 1.073 210 V CB -0.609 30.883 31.823 -0.552 0.000 0.699 210 V HN 0.621 nan 8.190 nan 0.000 0.463 211 H N -2.701 116.296 119.070 -0.122 0.000 2.486 211 H HA 0.287 4.842 4.556 -0.002 0.000 0.284 211 H C 0.849 176.140 175.328 -0.062 0.000 1.103 211 H CA 0.096 56.109 56.048 -0.058 0.000 1.089 211 H CB 1.046 30.720 29.762 -0.147 0.000 1.603 211 H HN 0.477 nan 8.280 nan 0.000 0.557 212 F N -0.316 119.527 119.950 -0.179 0.000 1.793 212 F HA 0.078 4.604 4.527 -0.002 0.000 0.236 212 F C 1.343 177.051 175.800 -0.152 0.000 1.208 212 F CA -0.129 57.788 58.000 -0.139 0.000 1.311 212 F CB -0.345 38.665 39.000 0.017 0.000 1.820 212 F HN -0.184 nan 8.300 nan 0.000 0.373 213 I N 2.097 122.571 120.570 -0.159 0.000 2.099 213 I HA -0.271 3.898 4.170 -0.002 0.000 0.239 213 I C 2.486 178.457 176.117 -0.243 0.000 1.066 213 I CA 1.908 63.056 61.300 -0.253 0.000 1.324 213 I CB -1.389 36.572 38.000 -0.064 0.000 1.037 213 I HN 0.272 nan 8.210 nan 0.000 0.401 214 I N 0.866 121.336 120.570 -0.166 0.000 2.118 214 I HA -0.253 3.916 4.170 -0.002 0.000 0.241 214 I C -0.290 175.695 176.117 -0.220 0.000 1.070 214 I CA 1.886 63.108 61.300 -0.129 0.000 1.327 214 I CB -1.828 36.154 38.000 -0.029 0.000 1.034 214 I HN 0.162 nan 8.210 nan 0.000 0.405 215 P HA -0.175 nan 4.420 nan 0.000 0.216 215 P C 1.946 179.005 177.300 -0.402 0.000 1.153 215 P CA 1.514 64.247 63.100 -0.613 0.000 0.858 215 P CB -0.030 31.002 31.700 -1.114 0.000 0.789 216 L N -1.465 119.505 121.223 -0.422 0.000 2.083 216 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 216 L C 2.459 179.240 176.870 -0.148 0.000 1.083 216 L CA 1.361 56.000 54.840 -0.335 0.000 0.752 216 L CB -0.821 40.946 42.059 -0.486 0.000 0.899 216 L HN -0.046 nan 8.230 nan 0.000 0.433 217 I N -0.714 119.787 120.570 -0.115 0.000 2.127 217 I HA -0.311 3.858 4.170 -0.002 0.000 0.241 217 I C 2.513 178.682 176.117 0.086 0.000 1.075 217 I CA 1.373 62.692 61.300 0.031 0.000 1.334 217 I CB -0.365 37.630 38.000 -0.007 0.000 1.040 217 I HN 0.024 nan 8.210 nan 0.000 0.405 218 V N 1.285 121.200 119.914 0.001 0.000 2.287 218 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 218 V C 2.292 178.444 176.094 0.096 0.000 1.053 218 V CA 2.064 64.382 62.300 0.029 0.000 1.027 218 V CB -0.490 31.338 31.823 0.009 0.000 0.646 218 V HN 0.345 nan 8.190 nan 0.000 0.447 219 I N -1.076 119.518 120.570 0.039 0.000 2.226 219 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 219 I C 2.340 178.553 176.117 0.159 0.000 1.100 219 I CA 1.658 62.993 61.300 0.059 0.000 1.374 219 I CB -0.474 37.507 38.000 -0.033 0.000 1.057 219 I HN 0.303 nan 8.210 nan 0.000 0.413 220 F N 1.540 121.482 119.950 -0.013 0.000 2.126 220 F HA -0.286 4.240 4.527 -0.002 0.000 0.299 220 F C 2.254 178.108 175.800 0.091 0.000 1.096 220 F CA 1.233 59.243 58.000 0.017 0.000 1.255 220 F CB -0.719 38.260 39.000 -0.035 0.000 0.997 220 F HN 0.037 nan 8.300 nan 0.000 0.479 221 F N 0.281 120.158 119.950 -0.123 0.000 2.069 221 F HA -0.268 4.259 4.527 -0.001 0.000 0.298 221 F C 2.490 178.116 175.800 -0.290 0.000 1.113 221 F CA 2.103 59.943 58.000 -0.267 0.000 1.214 221 F CB -1.094 37.785 39.000 -0.201 0.000 0.978 221 F HN 0.035 nan 8.300 nan 0.000 0.474 222 C N -0.243 118.982 119.300 -0.124 0.000 2.413 222 C HA -0.218 4.241 4.460 -0.002 0.000 0.276 222 C C 2.567 177.439 174.990 -0.195 0.000 1.248 222 C CA 1.260 60.128 59.018 -0.249 0.000 1.742 222 C CB -1.786 25.950 27.740 -0.007 0.000 2.017 222 C HN 0.701 nan 8.230 nan 0.000 0.481 223 Y N 2.161 122.355 120.300 -0.177 0.000 2.256 223 Y HA -0.065 4.485 4.550 -0.001 0.000 0.288 223 Y C 2.300 178.067 175.900 -0.220 0.000 1.155 223 Y CA 1.636 59.659 58.100 -0.127 0.000 1.203 223 Y CB -0.693 37.756 38.460 -0.018 0.000 0.980 223 Y HN 0.250 nan 8.280 nan 0.000 0.530 224 G N -0.115 108.482 108.800 -0.338 0.000 2.433 224 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.216 224 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.216 224 G C 1.419 176.068 174.900 -0.419 0.000 1.186 224 G CA 0.871 45.697 45.100 -0.456 0.000 0.779 224 G HN 0.372 nan 8.290 nan 0.000 0.543 225 Q N -0.115 119.366 119.800 -0.532 0.000 2.181 225 Q HA -0.009 4.329 4.340 -0.002 0.000 0.205 225 Q C 2.686 178.628 176.000 -0.098 0.000 0.980 225 Q CA 0.817 56.417 55.803 -0.338 0.000 0.862 225 Q CB -0.244 28.220 28.738 -0.456 0.000 0.905 225 Q HN 0.464 nan 8.270 nan 0.000 0.429 226 L N -0.808 120.317 121.223 -0.163 0.000 2.095 226 L HA -0.097 4.241 4.340 -0.002 0.000 0.204 226 L C 2.381 179.151 176.870 -0.168 0.000 1.080 226 L CA 0.508 55.277 54.840 -0.119 0.000 0.759 226 L CB -0.335 41.650 42.059 -0.123 0.000 0.914 226 L HN -0.045 nan 8.230 nan 0.000 0.439 227 V N -0.691 119.039 119.914 -0.307 0.000 2.295 227 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 227 V C 2.242 178.266 176.094 -0.116 0.000 1.049 227 V CA 1.933 64.071 62.300 -0.270 0.000 1.024 227 V CB -0.551 31.034 31.823 -0.397 0.000 0.648 227 V HN 0.349 nan 8.190 nan 0.000 0.447 228 F N 1.157 120.980 119.950 -0.210 0.000 2.043 228 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 228 F C 2.529 178.266 175.800 -0.106 0.000 1.121 228 F CA 2.611 60.524 58.000 -0.146 0.000 1.199 228 F CB -0.675 38.233 39.000 -0.154 0.000 0.968 228 F HN 0.092 nan 8.300 nan 0.000 0.478 229 T N -0.045 114.552 114.554 0.073 0.000 2.674 229 T HA -0.156 4.193 4.350 -0.002 0.000 0.265 229 T C 2.049 176.698 174.700 -0.085 0.000 1.039 229 T CA 1.674 63.773 62.100 -0.001 0.000 1.150 229 T CB -0.641 68.270 68.868 0.072 0.000 0.864 229 T HN 0.108 nan 8.240 nan 0.000 0.427 230 V N 1.591 121.459 119.914 -0.077 0.000 2.944 230 V HA -0.156 3.962 4.120 -0.002 0.000 0.265 230 V C 2.170 178.199 176.094 -0.109 0.000 1.125 230 V CA 1.519 63.771 62.300 -0.081 0.000 1.145 230 V CB -0.574 31.204 31.823 -0.075 0.000 0.725 230 V HN 0.315 nan 8.190 nan 0.000 0.510 231 K N 0.794 121.095 120.400 -0.165 0.000 2.159 231 K HA 0.050 4.369 4.320 -0.002 0.000 0.210 231 K C 1.860 178.317 176.600 -0.237 0.000 1.026 231 K CA 1.395 57.561 56.287 -0.202 0.000 0.959 231 K CB 0.048 32.400 32.500 -0.248 0.000 0.890 231 K HN 0.310 nan 8.250 nan 0.000 0.459 232 E N -1.689 118.286 120.200 -0.375 0.000 2.743 232 E HA 0.258 4.606 4.350 -0.002 0.000 0.222 232 E C -0.079 176.354 176.600 -0.279 0.000 0.959 232 E CA 0.261 56.464 56.400 -0.328 0.000 1.198 232 E CB 0.853 30.331 29.700 -0.368 0.000 1.100 232 E HN 0.290 nan 8.360 nan 0.000 0.518 233 A N -0.048 122.626 122.820 -0.244 0.000 2.390 233 A HA 0.543 4.862 4.320 -0.002 0.000 0.232 233 A C 1.542 179.113 177.584 -0.022 0.000 1.233 233 A CA 0.637 52.643 52.037 -0.052 0.000 0.907 233 A CB 0.404 19.491 19.000 0.145 0.000 0.967 233 A HN 0.212 nan 8.150 nan 0.000 0.512 234 A N -0.977 121.810 122.820 -0.056 0.000 2.192 234 A HA 0.589 4.908 4.320 -0.002 0.000 0.208 234 A C 1.964 179.524 177.584 -0.039 0.000 1.220 234 A CA 0.974 52.989 52.037 -0.036 0.000 0.900 234 A CB -0.354 18.623 19.000 -0.038 0.000 0.937 234 A HN 0.847 nan 8.150 nan 0.000 0.487 235 A N -0.354 122.434 122.820 -0.053 0.000 2.172 235 A HA -0.045 4.273 4.320 -0.002 0.000 0.216 235 A C 1.762 179.326 177.584 -0.033 0.000 1.154 235 A CA 1.292 53.302 52.037 -0.045 0.000 0.701 235 A CB -0.299 18.667 19.000 -0.056 0.000 0.789 235 A HN 0.586 nan 8.150 nan 0.000 0.465 236 Q N -1.399 118.384 119.800 -0.029 0.000 2.281 236 Q HA 0.091 4.430 4.340 -0.002 0.000 0.215 236 Q C 0.914 176.908 176.000 -0.010 0.000 0.867 236 Q CA 0.002 55.794 55.803 -0.017 0.000 0.940 236 Q CB 0.422 29.152 28.738 -0.013 0.000 1.111 236 Q HN 0.496 nan 8.270 nan 0.000 0.513 237 Q N 0.258 120.050 119.800 -0.012 0.000 2.319 237 Q HA 0.055 4.394 4.340 -0.002 0.000 0.202 237 Q C -0.183 175.811 176.000 -0.010 0.000 0.896 237 Q CA 0.211 56.008 55.803 -0.009 0.000 0.942 237 Q CB 0.614 29.347 28.738 -0.008 0.000 1.083 237 Q HN 0.367 nan 8.270 nan 0.000 0.510 238 Q N 0.547 120.340 119.800 -0.013 0.000 2.437 238 Q HA -0.209 4.130 4.340 -0.002 0.000 0.274 238 Q C -0.913 175.080 176.000 -0.011 0.000 1.165 238 Q CA 0.516 56.312 55.803 -0.012 0.000 0.925 238 Q CB -1.578 27.155 28.738 -0.009 0.000 1.327 238 Q HN 0.470 nan 8.270 nan 0.000 0.505 239 E N 1.549 121.741 120.200 -0.013 0.000 2.603 239 E HA 0.061 4.410 4.350 -0.002 0.000 0.242 239 E C 0.365 176.958 176.600 -0.010 0.000 1.083 239 E CA 0.335 56.728 56.400 -0.012 0.000 0.950 239 E CB 0.195 29.887 29.700 -0.014 0.000 0.952 239 E HN 0.329 nan 8.360 nan 0.000 0.498 240 S N 2.205 117.900 115.700 -0.008 0.000 2.546 240 S HA 0.050 4.519 4.470 -0.002 0.000 0.290 240 S C 1.308 175.905 174.600 -0.005 0.000 1.290 240 S CA -0.195 58.002 58.200 -0.006 0.000 1.069 240 S CB 1.523 64.721 63.200 -0.004 0.000 0.846 240 S HN 0.583 nan 8.310 nan 0.000 0.495 241 A N 3.572 126.389 122.820 -0.005 0.000 2.139 241 A HA -0.070 4.248 4.320 -0.002 0.000 0.221 241 A C 2.153 179.736 177.584 -0.001 0.000 1.159 241 A CA 1.969 54.003 52.037 -0.004 0.000 0.662 241 A CB -1.335 17.662 19.000 -0.005 0.000 0.796 241 A HN 0.892 nan 8.150 nan 0.000 0.463 242 T N -0.954 113.600 114.554 0.000 0.000 2.896 242 T HA -0.054 4.295 4.350 -0.002 0.000 0.263 242 T C 1.990 176.693 174.700 0.005 0.000 1.050 242 T CA 1.775 63.877 62.100 0.003 0.000 1.140 242 T CB -0.212 68.658 68.868 0.003 0.000 0.877 242 T HN 0.566 nan 8.240 nan 0.000 0.457 243 T N 1.830 116.386 114.554 0.003 0.000 2.809 243 T HA -0.012 4.337 4.350 -0.002 0.000 0.260 243 T C 2.090 176.793 174.700 0.005 0.000 1.039 243 T CA 0.694 62.797 62.100 0.005 0.000 1.141 243 T CB -0.215 68.654 68.868 0.002 0.000 0.869 243 T HN 0.330 nan 8.240 nan 0.000 0.437 244 Q N 0.734 120.535 119.800 0.001 0.000 2.173 244 Q HA -0.178 4.161 4.340 -0.002 0.000 0.208 244 Q C 2.286 178.289 176.000 0.005 0.000 0.989 244 Q CA 1.377 57.180 55.803 -0.000 0.000 0.872 244 Q CB -0.145 28.590 28.738 -0.005 0.000 0.909 244 Q HN 0.399 nan 8.270 nan 0.000 0.420 245 K N -0.582 119.822 120.400 0.007 0.000 2.211 245 K HA -0.086 4.233 4.320 -0.002 0.000 0.203 245 K C 1.595 178.205 176.600 0.017 0.000 1.050 245 K CA 0.982 57.276 56.287 0.011 0.000 0.945 245 K CB 0.082 32.587 32.500 0.009 0.000 0.732 245 K HN 0.153 nan 8.250 nan 0.000 0.451 246 A N 0.205 123.036 122.820 0.017 0.000 2.115 246 A HA 0.053 4.372 4.320 -0.002 0.000 0.211 246 A C 1.403 179.002 177.584 0.026 0.000 1.169 246 A CA 0.312 52.363 52.037 0.024 0.000 0.787 246 A CB 0.158 19.172 19.000 0.024 0.000 0.858 246 A HN 0.169 nan 8.150 nan 0.000 0.474 247 E N -0.177 120.034 120.200 0.018 0.000 2.478 247 E HA 0.001 4.350 4.350 -0.002 0.000 0.194 247 E C 1.444 178.054 176.600 0.017 0.000 1.045 247 E CA 0.370 56.780 56.400 0.015 0.000 0.868 247 E CB 0.202 29.905 29.700 0.005 0.000 0.885 247 E HN 0.626 nan 8.360 nan 0.000 0.505 248 K N 1.021 121.432 120.400 0.018 0.000 2.284 248 K HA -0.032 4.287 4.320 -0.002 0.000 0.198 248 K C 1.939 178.558 176.600 0.031 0.000 1.048 248 K CA 0.236 56.535 56.287 0.020 0.000 0.987 248 K CB 0.386 32.894 32.500 0.014 0.000 0.800 248 K HN -0.019 nan 8.250 nan 0.000 0.486 249 E N 0.533 120.754 120.200 0.035 0.000 2.023 249 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 249 E C 1.728 178.361 176.600 0.056 0.000 1.003 249 E CA 1.746 58.173 56.400 0.046 0.000 0.809 249 E CB 0.069 29.798 29.700 0.048 0.000 0.755 249 E HN 0.061 nan 8.360 nan 0.000 0.449 250 V N 0.844 120.791 119.914 0.054 0.000 2.407 250 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 250 V C 2.455 178.579 176.094 0.051 0.000 1.055 250 V CA 2.142 64.478 62.300 0.060 0.000 1.049 250 V CB -0.794 31.060 31.823 0.051 0.000 0.662 250 V HN 0.369 nan 8.190 nan 0.000 0.455 251 T N -0.611 113.967 114.554 0.041 0.000 2.777 251 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 251 T C 2.111 176.846 174.700 0.058 0.000 1.040 251 T CA 1.392 63.517 62.100 0.042 0.000 1.141 251 T CB -0.222 68.664 68.868 0.029 0.000 0.868 251 T HN 0.361 nan 8.240 nan 0.000 0.444 252 R N 0.338 120.872 120.500 0.057 0.000 2.081 252 R HA 0.021 4.360 4.340 -0.002 0.000 0.235 252 R C 2.535 178.879 176.300 0.075 0.000 1.131 252 R CA 1.372 57.511 56.100 0.066 0.000 0.960 252 R CB -0.323 30.012 30.300 0.058 0.000 0.856 252 R HN 0.375 nan 8.270 nan 0.000 0.436 253 M N 0.250 119.896 119.600 0.076 0.000 2.117 253 M HA -0.171 4.308 4.480 -0.002 0.000 0.262 253 M C 1.907 178.257 176.300 0.084 0.000 1.065 253 M CA 1.556 56.909 55.300 0.088 0.000 1.114 253 M CB 0.132 32.793 32.600 0.103 0.000 1.361 253 M HN 0.018 nan 8.290 nan 0.000 0.408 254 V N 0.867 120.824 119.914 0.071 0.000 2.343 254 V HA -0.305 3.814 4.120 -0.002 0.000 0.247 254 V C 2.265 178.404 176.094 0.076 0.000 1.051 254 V CA 1.933 64.271 62.300 0.063 0.000 1.036 254 V CB -0.683 31.169 31.823 0.049 0.000 0.654 254 V HN 0.512 nan 8.190 nan 0.000 0.451 255 I N -0.389 120.234 120.570 0.088 0.000 2.163 255 I HA -0.258 3.911 4.170 -0.002 0.000 0.243 255 I C 2.372 178.537 176.117 0.081 0.000 1.085 255 I CA 1.438 62.796 61.300 0.097 0.000 1.347 255 I CB -0.389 37.687 38.000 0.127 0.000 1.044 255 I HN 0.226 nan 8.210 nan 0.000 0.408 256 I N 0.409 121.029 120.570 0.082 0.000 2.208 256 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 256 I C 2.598 178.772 176.117 0.094 0.000 1.097 256 I CA 1.936 63.283 61.300 0.079 0.000 1.363 256 I CB -0.935 37.114 38.000 0.082 0.000 1.051 256 I HN 0.297 nan 8.210 nan 0.000 0.413 257 M N -0.267 119.404 119.600 0.119 0.000 2.149 257 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 257 M C 2.300 178.710 176.300 0.183 0.000 1.064 257 M CA 1.319 56.724 55.300 0.175 0.000 1.102 257 M CB -0.436 32.252 32.600 0.147 0.000 1.369 257 M HN 0.027 nan 8.290 nan 0.000 0.408 258 V N 0.424 120.405 119.914 0.113 0.000 2.379 258 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 258 V C 2.171 178.339 176.094 0.123 0.000 1.044 258 V CA 1.553 63.906 62.300 0.088 0.000 1.036 258 V CB -0.515 31.323 31.823 0.025 0.000 0.664 258 V HN 0.433 nan 8.190 nan 0.000 0.453 259 I N 0.612 121.230 120.570 0.080 0.000 2.202 259 I HA -0.208 3.961 4.170 -0.002 0.000 0.242 259 I C 2.719 178.864 176.117 0.046 0.000 1.091 259 I CA 1.433 62.767 61.300 0.056 0.000 1.368 259 I CB -0.638 37.380 38.000 0.029 0.000 1.058 259 I HN 0.283 nan 8.210 nan 0.000 0.410 260 A N 0.827 123.646 122.820 -0.001 0.000 1.908 260 A HA -0.284 4.034 4.320 -0.002 0.000 0.218 260 A C 2.251 179.693 177.584 -0.236 0.000 1.181 260 A CA 1.636 53.543 52.037 -0.216 0.000 0.627 260 A CB -1.050 17.730 19.000 -0.366 0.000 0.818 260 A HN 0.475 nan 8.150 nan 0.000 0.445 261 F N 0.549 120.473 119.950 -0.045 0.000 2.134 261 F HA -0.142 4.383 4.527 -0.002 0.000 0.299 261 F C 1.871 177.809 175.800 0.229 0.000 1.097 261 F CA 1.768 59.894 58.000 0.210 0.000 1.264 261 F CB -0.230 38.923 39.000 0.255 0.000 1.001 261 F HN 0.147 nan 8.300 nan 0.000 0.479 262 L N -0.257 121.182 121.223 0.359 0.000 2.093 262 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 262 L C 2.473 179.415 176.870 0.121 0.000 1.085 262 L CA 1.174 56.173 54.840 0.265 0.000 0.755 262 L CB -0.632 41.547 42.059 0.199 0.000 0.904 262 L HN 0.187 nan 8.230 nan 0.000 0.435 263 I N -0.970 119.630 120.570 0.050 0.000 2.315 263 I HA -0.339 3.830 4.170 -0.002 0.000 0.248 263 I C 2.756 178.933 176.117 0.101 0.000 1.117 263 I CA 1.039 62.372 61.300 0.055 0.000 1.404 263 I CB -0.200 37.808 38.000 0.014 0.000 1.071 263 I HN 0.443 nan 8.210 nan 0.000 0.419 264 C N -0.157 119.066 119.300 -0.129 0.000 2.466 264 C HA -0.133 4.326 4.460 -0.002 0.000 0.278 264 C C 2.389 177.117 174.990 -0.436 0.000 1.288 264 C CA 0.392 59.158 59.018 -0.418 0.000 1.722 264 C CB -1.011 26.371 27.740 -0.596 0.000 2.017 264 C HN 0.656 nan 8.230 nan 0.000 0.488 265 W N -0.893 120.253 121.300 -0.257 0.000 2.842 265 W HA 0.296 4.955 4.660 -0.002 0.000 0.267 265 W C 2.000 178.496 176.519 -0.039 0.000 1.219 265 W CA -0.418 56.788 57.345 -0.233 0.000 1.458 265 W CB -0.423 28.677 29.460 -0.601 0.000 1.006 265 W HN 0.035 nan 8.180 nan 0.000 0.603 266 L N 1.407 122.760 121.223 0.217 0.000 2.021 266 L HA -0.174 4.165 4.340 -0.002 0.000 0.215 266 L C -0.494 176.437 176.870 0.101 0.000 1.074 266 L CA 2.197 57.144 54.840 0.177 0.000 0.760 266 L CB -2.250 39.905 42.059 0.161 0.000 0.889 266 L HN -0.162 nan 8.230 nan 0.000 0.433 267 P HA -0.230 nan 4.420 nan 0.000 0.215 267 P C 1.600 178.919 177.300 0.031 0.000 1.153 267 P CA 1.356 64.479 63.100 0.039 0.000 0.853 267 P CB -0.163 31.566 31.700 0.048 0.000 0.788 268 Y N 0.760 121.055 120.300 -0.009 0.000 2.163 268 Y HA -0.157 4.392 4.550 -0.002 0.000 0.288 268 Y C 2.403 178.283 175.900 -0.032 0.000 1.136 268 Y CA 1.577 59.670 58.100 -0.011 0.000 1.147 268 Y CB -1.115 37.385 38.460 0.067 0.000 0.987 268 Y HN -0.126 nan 8.280 nan 0.000 0.509 269 A N 0.458 123.298 122.820 0.033 0.000 1.869 269 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 269 A C 2.541 180.074 177.584 -0.086 0.000 1.203 269 A CA 2.452 54.445 52.037 -0.074 0.000 0.638 269 A CB -1.851 17.035 19.000 -0.189 0.000 0.831 269 A HN 0.627 nan 8.150 nan 0.000 0.450 270 G N -0.909 107.843 108.800 -0.081 0.000 2.491 270 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.218 270 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.218 270 G C 1.539 176.396 174.900 -0.071 0.000 1.180 270 G CA 1.531 46.596 45.100 -0.057 0.000 0.774 270 G HN 0.411 nan 8.290 nan 0.000 0.562 271 V N 1.560 121.326 119.914 -0.247 0.000 2.343 271 V HA -0.131 3.988 4.120 -0.002 0.000 0.247 271 V C 3.331 179.205 176.094 -0.367 0.000 1.051 271 V CA 2.042 64.087 62.300 -0.426 0.000 1.036 271 V CB -0.921 30.421 31.823 -0.802 0.000 0.654 271 V HN 0.512 nan 8.190 nan 0.000 0.451 272 A N -0.430 122.071 122.820 -0.531 0.000 1.883 272 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 272 A C 2.130 179.516 177.584 -0.330 0.000 1.186 272 A CA 2.128 53.704 52.037 -0.768 0.000 0.624 272 A CB -0.774 17.436 19.000 -1.317 0.000 0.822 272 A HN 0.511 nan 8.150 nan 0.000 0.444 273 F N -1.096 118.712 119.950 -0.237 0.000 2.134 273 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 273 F C 2.112 177.908 175.800 -0.007 0.000 1.097 273 F CA 1.927 59.789 58.000 -0.231 0.000 1.264 273 F CB -0.472 38.241 39.000 -0.480 0.000 1.001 273 F HN 0.391 nan 8.300 nan 0.000 0.479 274 Y N 0.885 121.211 120.300 0.043 0.000 2.049 274 Y HA -0.277 4.271 4.550 -0.002 0.000 0.277 274 Y C 2.328 178.253 175.900 0.042 0.000 1.143 274 Y CA 2.305 60.435 58.100 0.050 0.000 1.115 274 Y CB -0.794 37.686 38.460 0.032 0.000 0.975 274 Y HN 0.070 nan 8.280 nan 0.000 0.487 275 I N -0.696 119.888 120.570 0.023 0.000 2.143 275 I HA -0.394 3.774 4.170 -0.002 0.000 0.245 275 I C 2.310 178.379 176.117 -0.079 0.000 1.068 275 I CA 1.945 63.172 61.300 -0.121 0.000 1.326 275 I CB -0.661 37.119 38.000 -0.366 0.000 1.028 275 I HN 0.292 nan 8.210 nan 0.000 0.412 276 F N 1.976 121.783 119.950 -0.239 0.000 2.202 276 F HA -0.221 4.305 4.527 -0.002 0.000 0.301 276 F C 2.512 178.146 175.800 -0.277 0.000 1.082 276 F CA 1.898 59.773 58.000 -0.208 0.000 1.313 276 F CB -0.437 38.444 39.000 -0.199 0.000 1.024 276 F HN 0.120 nan 8.300 nan 0.000 0.495 277 T N -3.692 110.612 114.554 -0.416 0.000 3.145 277 T HA 0.162 4.511 4.350 -0.002 0.000 0.255 277 T C -0.100 174.183 174.700 -0.695 0.000 1.039 277 T CA 0.159 61.916 62.100 -0.571 0.000 0.928 277 T CB -0.615 67.918 68.868 -0.559 0.000 1.029 277 T HN 0.395 nan 8.240 nan 0.000 0.554 278 H N 0.427 119.248 119.070 -0.416 0.000 3.064 278 H HA 0.301 4.856 4.556 -0.002 0.000 0.232 278 H C -0.330 174.944 175.328 -0.090 0.000 1.308 278 H CA -0.781 55.080 56.048 -0.312 0.000 1.010 278 H CB 0.074 29.486 29.762 -0.584 0.000 2.408 278 H HN 0.370 nan 8.280 nan 0.000 0.599 279 Q N 0.364 120.137 119.800 -0.045 0.000 2.304 279 Q HA 0.223 4.562 4.340 -0.002 0.000 0.301 279 Q C 1.029 177.077 176.000 0.079 0.000 1.063 279 Q CA 1.298 57.120 55.803 0.032 0.000 0.947 279 Q CB 0.692 29.392 28.738 -0.064 0.000 1.201 279 Q HN 0.768 nan 8.270 nan 0.000 0.389 280 G N 1.487 110.370 108.800 0.138 0.000 2.253 280 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.251 280 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.251 280 G C 0.346 175.312 174.900 0.111 0.000 0.998 280 G CA 0.263 45.453 45.100 0.150 0.000 0.621 280 G HN 0.818 nan 8.290 nan 0.000 0.524 281 S N 0.071 115.873 115.700 0.170 0.000 2.580 281 S HA 0.404 4.872 4.470 -0.002 0.000 0.266 281 S C -0.058 174.579 174.600 0.061 0.000 1.354 281 S CA 0.314 58.621 58.200 0.178 0.000 1.008 281 S CB 1.478 64.864 63.200 0.310 0.000 0.898 281 S HN 0.255 nan 8.310 nan 0.000 0.555 282 D N 1.558 122.000 120.400 0.070 0.000 2.402 282 D HA 0.419 5.058 4.640 -0.002 0.000 0.235 282 D C -0.888 175.451 176.300 0.066 0.000 1.226 282 D CA -0.316 53.675 54.000 -0.016 0.000 0.918 282 D CB -0.744 40.056 40.800 -0.001 0.000 1.043 282 D HN 0.461 nan 8.370 nan 0.000 0.506 283 F N 0.437 120.460 119.950 0.122 0.000 2.588 283 F HA 0.767 5.293 4.527 -0.002 0.000 0.310 283 F C 0.267 176.183 175.800 0.192 0.000 1.082 283 F CA -1.426 56.618 58.000 0.074 0.000 0.929 283 F CB 0.744 39.785 39.000 0.067 0.000 1.254 283 F HN 0.114 nan 8.300 nan 0.000 0.455 284 G N 0.599 109.636 108.800 0.396 0.000 2.557 284 G HA2 0.533 4.492 3.960 -0.002 0.000 0.292 284 G HA3 0.533 4.492 3.960 -0.002 0.000 0.292 284 G C -2.143 173.026 174.900 0.448 0.000 1.237 284 G CA -1.733 43.578 45.100 0.352 0.000 0.978 284 G HN 0.541 nan 8.290 nan 0.000 0.498 285 P HA 0.016 nan 4.420 nan 0.000 0.229 285 P C 1.570 178.977 177.300 0.178 0.000 1.160 285 P CA 0.629 63.874 63.100 0.241 0.000 0.777 285 P CB 0.316 32.070 31.700 0.089 0.000 0.814 286 I N -1.843 118.818 120.570 0.152 0.000 2.928 286 I HA -0.131 4.037 4.170 -0.002 0.000 0.266 286 I C 2.229 178.455 176.117 0.181 0.000 1.234 286 I CA 0.550 61.900 61.300 0.083 0.000 1.483 286 I CB -0.627 37.386 38.000 0.023 0.000 1.097 286 I HN -0.184 nan 8.210 nan 0.000 0.455 287 F N 1.553 121.565 119.950 0.103 0.000 2.126 287 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 287 F C 2.209 178.043 175.800 0.058 0.000 1.096 287 F CA 1.770 59.812 58.000 0.070 0.000 1.255 287 F CB -0.086 38.981 39.000 0.112 0.000 0.997 287 F HN 0.070 nan 8.300 nan 0.000 0.479 288 M N -1.053 118.579 119.600 0.053 0.000 2.461 288 M HA 0.102 4.581 4.480 -0.002 0.000 0.255 288 M C 1.757 178.148 176.300 0.153 0.000 1.137 288 M CA 0.998 56.298 55.300 0.001 0.000 1.086 288 M CB -0.707 31.989 32.600 0.160 0.000 1.356 288 M HN -0.055 nan 8.290 nan 0.000 0.487 289 T N 1.277 115.920 114.554 0.150 0.000 2.708 289 T HA -0.085 4.264 4.350 -0.002 0.000 0.266 289 T C 1.744 176.531 174.700 0.145 0.000 1.037 289 T CA 1.756 63.952 62.100 0.160 0.000 1.146 289 T CB -0.211 68.624 68.868 -0.054 0.000 0.865 289 T HN 0.251 nan 8.240 nan 0.000 0.435 290 I N 1.544 122.127 120.570 0.021 0.000 2.113 290 I HA -0.069 4.100 4.170 -0.002 0.000 0.238 290 I C -0.608 175.554 176.117 0.076 0.000 1.070 290 I CA 1.353 62.644 61.300 -0.014 0.000 1.332 290 I CB -2.708 35.246 38.000 -0.077 0.000 1.044 290 I HN 0.186 nan 8.210 nan 0.000 0.402 291 P HA -0.084 nan 4.420 nan 0.000 0.217 291 P C 1.743 179.177 177.300 0.225 0.000 1.150 291 P CA 1.957 65.142 63.100 0.143 0.000 0.832 291 P CB 0.002 31.741 31.700 0.065 0.000 0.787 292 A N -1.092 121.896 122.820 0.280 0.000 1.858 292 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 292 A C 1.972 179.516 177.584 -0.066 0.000 1.190 292 A CA 1.560 53.678 52.037 0.134 0.000 0.617 292 A CB -1.819 17.340 19.000 0.265 0.000 0.827 292 A HN 0.073 nan 8.150 nan 0.000 0.443 293 F N -1.530 118.405 119.950 -0.025 0.000 2.234 293 F HA -0.044 4.482 4.527 -0.002 0.000 0.299 293 F C 1.948 177.767 175.800 0.032 0.000 1.087 293 F CA 1.086 59.069 58.000 -0.029 0.000 1.340 293 F CB -0.594 38.308 39.000 -0.164 0.000 1.031 293 F HN 0.358 nan 8.300 nan 0.000 0.500 294 F N 0.981 120.931 119.950 -0.001 0.000 2.134 294 F HA -0.105 4.420 4.527 -0.002 0.000 0.299 294 F C 2.327 178.027 175.800 -0.167 0.000 1.097 294 F CA 1.149 59.125 58.000 -0.041 0.000 1.264 294 F CB -0.852 38.094 39.000 -0.090 0.000 1.001 294 F HN -0.095 nan 8.300 nan 0.000 0.479 295 A N 0.401 122.943 122.820 -0.465 0.000 2.024 295 A HA -0.226 4.092 4.320 -0.002 0.000 0.220 295 A C 2.126 179.205 177.584 -0.843 0.000 1.164 295 A CA 1.703 53.123 52.037 -1.028 0.000 0.643 295 A CB -0.795 17.398 19.000 -1.344 0.000 0.806 295 A HN 0.520 nan 8.150 nan 0.000 0.451 296 K N -0.082 120.050 120.400 -0.447 0.000 2.515 296 K HA -0.062 4.256 4.320 -0.002 0.000 0.196 296 K C 1.644 178.167 176.600 -0.128 0.000 1.038 296 K CA 1.248 57.402 56.287 -0.222 0.000 0.967 296 K CB -0.343 31.918 32.500 -0.398 0.000 0.780 296 K HN 0.734 nan 8.250 nan 0.000 0.483 297 T N -1.439 112.977 114.554 -0.229 0.000 3.113 297 T HA -0.075 4.274 4.350 -0.002 0.000 0.263 297 T C 1.859 176.563 174.700 0.006 0.000 1.143 297 T CA 1.039 63.064 62.100 -0.125 0.000 1.090 297 T CB -0.255 68.493 68.868 -0.199 0.000 0.922 297 T HN 0.158 nan 8.240 nan 0.000 0.521 298 S N 1.597 117.272 115.700 -0.042 0.000 2.442 298 S HA 0.119 4.588 4.470 -0.002 0.000 0.236 298 S C 2.253 176.759 174.600 -0.155 0.000 1.007 298 S CA 0.531 58.722 58.200 -0.015 0.000 0.965 298 S CB -0.673 62.669 63.200 0.238 0.000 0.773 298 S HN 0.721 nan 8.310 nan 0.000 0.504 299 A N 0.508 123.329 122.820 0.002 0.000 2.168 299 A HA 0.361 4.679 4.320 -0.002 0.000 0.215 299 A C 1.939 179.489 177.584 -0.057 0.000 1.152 299 A CA 0.935 52.966 52.037 -0.011 0.000 0.716 299 A CB -0.237 18.829 19.000 0.111 0.000 0.794 299 A HN 0.466 nan 8.150 nan 0.000 0.465 300 V N -1.938 117.928 119.914 -0.080 0.000 3.137 300 V HA -0.036 4.083 4.120 -0.002 0.000 0.236 300 V C 2.049 178.123 176.094 -0.033 0.000 1.260 300 V CA 0.778 63.056 62.300 -0.037 0.000 1.244 300 V CB -0.862 30.968 31.823 0.011 0.000 1.016 300 V HN 0.719 nan 8.190 nan 0.000 0.477 301 Y N 0.987 121.295 120.300 0.014 0.000 2.333 301 Y HA -0.046 4.503 4.550 -0.002 0.000 0.290 301 Y C 2.046 177.979 175.900 0.054 0.000 1.144 301 Y CA 1.430 59.546 58.100 0.026 0.000 1.228 301 Y CB -1.114 37.348 38.460 0.004 0.000 0.985 301 Y HN 0.181 nan 8.280 nan 0.000 0.542 302 N N 1.543 120.089 118.700 -0.257 0.000 2.080 302 N HA -0.076 4.663 4.740 -0.002 0.000 0.189 302 N C -0.684 174.846 175.510 0.032 0.000 1.036 302 N CA 1.809 54.817 53.050 -0.070 0.000 0.846 302 N CB -1.580 36.773 38.487 -0.223 0.000 1.015 302 N HN 0.305 nan 8.380 nan 0.000 0.423 303 P HA -0.082 nan 4.420 nan 0.000 0.216 303 P C 1.742 179.146 177.300 0.174 0.000 1.150 303 P CA 0.790 63.958 63.100 0.113 0.000 0.843 303 P CB 0.048 31.801 31.700 0.087 0.000 0.787 304 V N -0.475 119.523 119.914 0.139 0.000 2.307 304 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 304 V C 2.372 178.563 176.094 0.163 0.000 1.045 304 V CA 1.594 63.980 62.300 0.143 0.000 1.024 304 V CB -1.119 30.782 31.823 0.129 0.000 0.651 304 V HN 0.052 nan 8.190 nan 0.000 0.449 305 I N -1.057 119.626 120.570 0.189 0.000 2.208 305 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 305 I C 2.467 178.711 176.117 0.211 0.000 1.097 305 I CA 1.989 63.401 61.300 0.187 0.000 1.363 305 I CB -0.513 37.611 38.000 0.207 0.000 1.051 305 I HN 0.325 nan 8.210 nan 0.000 0.413 306 Y N 1.780 122.101 120.300 0.035 0.000 2.030 306 Y HA -0.288 4.260 4.550 -0.002 0.000 0.274 306 Y C 2.435 178.381 175.900 0.076 0.000 1.153 306 Y CA 1.528 59.617 58.100 -0.019 0.000 1.115 306 Y CB -0.741 37.611 38.460 -0.179 0.000 0.969 306 Y HN 0.047 nan 8.280 nan 0.000 0.488 307 I N -0.596 120.056 120.570 0.137 0.000 2.194 307 I HA -0.386 3.783 4.170 -0.002 0.000 0.246 307 I C 2.186 178.352 176.117 0.081 0.000 1.093 307 I CA 1.486 62.859 61.300 0.122 0.000 1.355 307 I CB -0.406 37.682 38.000 0.147 0.000 1.046 307 I HN 0.251 nan 8.210 nan 0.000 0.413 308 M N -0.937 118.721 119.600 0.097 0.000 2.492 308 M HA -0.002 4.477 4.480 -0.002 0.000 0.262 308 M C 1.807 178.152 176.300 0.076 0.000 1.090 308 M CA 1.468 56.815 55.300 0.078 0.000 1.110 308 M CB -0.416 32.233 32.600 0.082 0.000 1.407 308 M HN 0.301 nan 8.290 nan 0.000 0.470 309 M N -1.718 117.940 119.600 0.097 0.000 2.300 309 M HA 0.156 4.635 4.480 -0.002 0.000 0.313 309 M C 0.325 176.683 176.300 0.098 0.000 0.988 309 M CA 0.032 55.389 55.300 0.096 0.000 1.012 309 M CB 0.820 33.486 32.600 0.110 0.000 1.586 309 M HN 0.040 nan 8.290 nan 0.000 0.562 310 N N 1.758 120.514 118.700 0.093 0.000 2.626 310 N HA 0.133 4.872 4.740 -0.002 0.000 0.249 310 N C 0.261 175.796 175.510 0.042 0.000 1.021 310 N CA 0.135 53.237 53.050 0.088 0.000 0.886 310 N CB 1.260 39.833 38.487 0.144 0.000 1.149 310 N HN 0.135 nan 8.380 nan 0.000 0.517 311 K N 2.205 122.626 120.400 0.035 0.000 2.113 311 K HA -0.210 4.108 4.320 -0.002 0.000 0.208 311 K C 1.604 178.195 176.600 -0.015 0.000 1.047 311 K CA 1.520 57.811 56.287 0.007 0.000 0.928 311 K CB 0.194 32.701 32.500 0.013 0.000 0.716 311 K HN 0.574 nan 8.250 nan 0.000 0.446 312 Q N -0.541 119.265 119.800 0.010 0.000 2.084 312 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 312 Q C 1.967 177.930 176.000 -0.061 0.000 0.978 312 Q CA 1.648 57.449 55.803 -0.004 0.000 0.844 312 Q CB -0.158 28.606 28.738 0.044 0.000 0.898 312 Q HN 0.410 nan 8.270 nan 0.000 0.426 313 F N 1.017 120.848 119.950 -0.197 0.000 2.146 313 F HA -0.116 4.409 4.527 -0.003 0.000 0.298 313 F C 2.474 178.087 175.800 -0.311 0.000 1.096 313 F CA 1.573 59.365 58.000 -0.348 0.000 1.275 313 F CB -0.162 38.374 39.000 -0.774 0.000 1.008 313 F HN -0.030 nan 8.300 nan 0.000 0.480 314 R N 0.524 120.891 120.500 -0.221 0.000 2.080 314 R HA -0.224 4.115 4.340 -0.002 0.000 0.236 314 R C 2.028 178.171 176.300 -0.262 0.000 1.137 314 R CA 2.390 58.358 56.100 -0.219 0.000 0.943 314 R CB -0.640 29.612 30.300 -0.079 0.000 0.846 314 R HN 0.429 nan 8.270 nan 0.000 0.431 315 N N -0.685 117.898 118.700 -0.194 0.000 2.149 315 N HA -0.190 4.549 4.740 -0.002 0.000 0.188 315 N C 1.866 177.248 175.510 -0.214 0.000 1.019 315 N CA 1.360 54.319 53.050 -0.152 0.000 0.857 315 N CB -0.166 38.269 38.487 -0.087 0.000 0.997 315 N HN 0.273 nan 8.380 nan 0.000 0.426 316 C N 0.669 119.754 119.300 -0.359 0.000 2.425 316 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 316 C C 2.730 177.382 174.990 -0.564 0.000 1.280 316 C CA 0.443 59.125 59.018 -0.560 0.000 1.744 316 C CB -0.840 26.343 27.740 -0.929 0.000 1.989 316 C HN 0.516 nan 8.230 nan 0.000 0.491 317 M N 0.492 119.716 119.600 -0.626 0.000 2.067 317 M HA -0.151 4.328 4.480 -0.002 0.000 0.260 317 M C 2.142 178.310 176.300 -0.220 0.000 1.069 317 M CA 2.024 57.045 55.300 -0.465 0.000 1.117 317 M CB -0.282 32.007 32.600 -0.518 0.000 1.334 317 M HN 0.241 nan 8.290 nan 0.000 0.407 318 V N 0.575 120.382 119.914 -0.179 0.000 2.332 318 V HA -0.299 3.819 4.120 -0.002 0.000 0.248 318 V C 2.294 178.355 176.094 -0.055 0.000 1.055 318 V CA 2.393 64.637 62.300 -0.094 0.000 1.038 318 V CB -1.422 30.355 31.823 -0.076 0.000 0.651 318 V HN 0.604 nan 8.190 nan 0.000 0.450 319 T N -0.520 114.003 114.554 -0.050 0.000 2.652 319 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 319 T C 1.971 176.706 174.700 0.058 0.000 1.039 319 T CA 2.168 64.280 62.100 0.019 0.000 1.153 319 T CB -0.547 68.370 68.868 0.082 0.000 0.863 319 T HN 0.543 nan 8.240 nan 0.000 0.428 320 T N 2.377 116.982 114.554 0.086 0.000 2.665 320 T HA -0.034 4.314 4.350 -0.002 0.000 0.268 320 T C 1.914 176.652 174.700 0.065 0.000 1.035 320 T CA 1.068 63.251 62.100 0.138 0.000 1.151 320 T CB -0.484 68.480 68.868 0.160 0.000 0.862 320 T HN 0.249 nan 8.240 nan 0.000 0.438 321 L N -0.082 121.146 121.223 0.007 0.000 2.313 321 L HA 0.029 4.368 4.340 -0.002 0.000 0.214 321 L C 2.024 178.890 176.870 -0.006 0.000 1.119 321 L CA 0.568 55.401 54.840 -0.012 0.000 0.809 321 L CB -0.165 41.874 42.059 -0.034 0.000 0.933 321 L HN 0.381 nan 8.230 nan 0.000 0.449 322 C N -1.806 117.494 119.300 0.000 0.000 3.070 322 C HA 0.269 4.727 4.460 -0.002 0.000 0.280 322 C C 0.828 175.824 174.990 0.010 0.000 1.264 322 C CA -1.210 57.808 59.018 0.001 0.000 1.690 322 C CB -0.922 26.815 27.740 -0.004 0.000 2.049 322 C HN 0.663 nan 8.230 nan 0.000 0.636 323 C N 1.404 120.717 119.300 0.022 0.000 1.632 323 C HA 0.235 4.694 4.460 -0.002 0.000 0.231 323 C C 1.610 176.610 174.990 0.017 0.000 0.744 323 C CA 1.196 60.230 59.018 0.026 0.000 3.239 323 C CB -1.873 25.879 27.740 0.021 0.000 1.832 323 C HN 1.305 nan 8.230 nan 0.000 0.254 324 G N 3.327 112.137 108.800 0.016 0.000 5.426 324 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.297 324 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.297 324 G C -0.152 174.754 174.900 0.009 0.000 1.422 324 G CA 1.037 46.140 45.100 0.006 0.000 0.938 324 G HN 0.965 nan 8.290 nan 0.000 0.754 325 K N 2.076 122.480 120.400 0.006 0.000 2.118 325 K HA 0.652 4.971 4.320 -0.002 0.000 0.254 325 K C 0.178 176.779 176.600 0.002 0.000 0.961 325 K CA -0.163 56.126 56.287 0.004 0.000 0.876 325 K CB 1.395 33.896 32.500 0.001 0.000 1.077 325 K HN 0.904 nan 8.250 nan 0.000 0.440 331 D N -1.734 118.614 120.400 -0.085 0.000 1.083 331 D HA 0.683 5.322 4.640 -0.002 0.000 0.827 331 D C 0.849 177.079 176.300 -0.117 0.000 0.597 331 D CA 2.105 56.090 54.000 -0.026 0.000 1.220 331 D CB -1.105 39.780 40.800 0.142 0.000 1.950 331 D HN 2.020 nan 8.370 nan 0.000 0.370 332 E N 0.000 120.038 120.200 -0.271 0.000 2.725 332 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 332 E CA 0.000 nan 56.400 nan 0.000 0.976 332 E CB 0.000 nan 29.700 nan 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440