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 1f88_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 KPXXXXXFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLXXXX XXXXXXXXXX XXTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 0.893 119.570 118.700 -0.038 0.000 2.575 2 N HA 0.232 4.968 4.740 -0.007 0.000 0.192 2 N C 0.636 176.069 175.510 -0.128 0.000 1.200 2 N CA 0.500 53.496 53.050 -0.090 0.000 0.897 2 N CB 0.708 39.147 38.487 -0.080 0.000 0.990 2 N HN 0.848 nan 8.380 nan 0.000 0.449 3 G N -1.345 107.393 108.800 -0.103 0.000 2.608 3 G HA2 0.437 4.393 3.960 -0.007 0.000 0.291 3 G HA3 0.437 4.393 3.960 -0.007 0.000 0.291 3 G C -1.515 173.253 174.900 -0.220 0.000 1.425 3 G CA -0.383 44.577 45.100 -0.234 0.000 0.787 3 G HN -0.066 nan 8.290 nan 0.000 0.484 4 T N 0.800 115.160 114.554 -0.323 0.000 2.864 4 T HA 0.466 4.812 4.350 -0.007 0.000 0.299 4 T C -0.387 174.226 174.700 -0.145 0.000 1.011 4 T CA -0.401 61.630 62.100 -0.116 0.000 0.975 4 T CB 1.586 70.486 68.868 0.053 0.000 0.962 4 T HN 0.573 nan 8.240 nan 0.000 0.448 5 E N 2.185 122.341 120.200 -0.073 0.000 2.277 5 E HA 0.647 4.993 4.350 -0.007 0.000 0.274 5 E C 0.027 176.436 176.600 -0.319 0.000 1.022 5 E CA -0.614 55.765 56.400 -0.034 0.000 0.853 5 E CB 0.927 30.736 29.700 0.181 0.000 1.086 5 E HN 0.728 nan 8.360 nan 0.000 0.397 6 G N 2.221 110.499 108.800 -0.870 0.000 2.714 6 G HA2 0.339 4.295 3.960 -0.007 0.000 0.292 6 G HA3 0.339 4.295 3.960 -0.007 0.000 0.292 6 G C -2.029 172.492 174.900 -0.632 0.000 1.308 6 G CA -1.162 43.094 45.100 -1.408 0.000 0.964 6 G HN 0.466 nan 8.290 nan 0.000 0.484 7 P HA -0.091 nan 4.420 nan 0.000 0.222 7 P C 0.598 177.851 177.300 -0.079 0.000 1.147 7 P CA 1.310 64.351 63.100 -0.098 0.000 0.790 7 P CB 0.102 31.794 31.700 -0.013 0.000 0.780 8 N N -2.302 116.351 118.700 -0.078 0.000 2.116 8 N HA 0.151 4.887 4.740 -0.007 0.000 0.230 8 N C 0.080 175.765 175.510 0.292 0.000 1.326 8 N CA -0.673 52.428 53.050 0.085 0.000 0.867 8 N CB 0.266 38.850 38.487 0.161 0.000 1.174 8 N HN 0.090 nan 8.380 nan 0.000 0.506 9 F N -1.587 118.484 119.950 0.202 0.000 2.824 9 F HA 0.694 5.217 4.527 -0.007 0.000 0.330 9 F C -1.718 174.197 175.800 0.193 0.000 1.175 9 F CA -1.613 56.480 58.000 0.156 0.000 0.974 9 F CB 1.110 40.153 39.000 0.072 0.000 1.430 9 F HN -0.129 nan 8.300 nan 0.000 0.507 10 Y N 1.158 121.676 120.300 0.364 0.000 2.265 10 Y HA 0.521 5.067 4.550 -0.007 0.000 0.324 10 Y C -1.996 174.001 175.900 0.162 0.000 1.197 10 Y CA -0.988 57.240 58.100 0.213 0.000 1.318 10 Y CB 1.039 39.540 38.460 0.069 0.000 1.223 10 Y HN 0.652 nan 8.280 nan 0.000 0.419 11 V N 7.480 127.382 119.914 -0.020 0.000 2.408 11 V HA 0.288 4.404 4.120 -0.007 0.000 0.267 11 V C -2.081 173.958 176.094 -0.092 0.000 1.047 11 V CA -1.801 60.493 62.300 -0.010 0.000 0.937 11 V CB 1.081 32.948 31.823 0.073 0.000 0.999 11 V HN 0.602 nan 8.190 nan 0.000 0.472 12 P HA 0.217 nan 4.420 nan 0.000 0.235 12 P C -0.771 176.645 177.300 0.193 0.000 1.720 12 P CA 0.631 63.771 63.100 0.067 0.000 1.003 12 P CB -0.554 31.290 31.700 0.240 0.000 1.968 13 F N -0.492 119.408 119.950 -0.082 0.000 2.672 13 F HA 0.283 4.806 4.527 -0.007 0.000 0.311 13 F C -0.206 175.576 175.800 -0.031 0.000 1.113 13 F CA -0.857 57.139 58.000 -0.008 0.000 0.996 13 F CB 1.501 40.572 39.000 0.119 0.000 1.286 13 F HN -0.341 nan 8.300 nan 0.000 0.441 14 S N 2.856 118.413 115.700 -0.239 0.000 2.528 14 S HA 0.118 4.584 4.470 -0.007 0.000 0.277 14 S C 0.242 174.823 174.600 -0.031 0.000 1.297 14 S CA -0.272 57.840 58.200 -0.147 0.000 1.052 14 S CB 0.308 63.377 63.200 -0.217 0.000 0.917 14 S HN 0.635 nan 8.310 nan 0.000 0.492 15 N N 3.353 122.054 118.700 0.002 0.000 2.389 15 N HA 0.082 4.818 4.740 -0.007 0.000 0.237 15 N C 1.225 176.728 175.510 -0.013 0.000 1.148 15 N CA -0.128 52.930 53.050 0.012 0.000 0.854 15 N CB 0.018 38.515 38.487 0.017 0.000 1.115 15 N HN 0.659 nan 8.380 nan 0.000 0.492 16 K N -0.366 120.016 120.400 -0.030 0.000 2.296 16 K HA -0.005 4.311 4.320 -0.007 0.000 0.200 16 K C 0.701 177.286 176.600 -0.024 0.000 1.048 16 K CA 1.249 57.517 56.287 -0.032 0.000 0.966 16 K CB -0.155 32.314 32.500 -0.051 0.000 0.754 16 K HN 0.226 nan 8.250 nan 0.000 0.466 17 T N -2.674 111.870 114.554 -0.016 0.000 3.129 17 T HA 0.177 4.523 4.350 -0.007 0.000 0.251 17 T C 1.263 175.952 174.700 -0.018 0.000 1.117 17 T CA 0.430 62.528 62.100 -0.002 0.000 1.034 17 T CB -0.159 68.731 68.868 0.037 0.000 0.968 17 T HN 0.308 nan 8.240 nan 0.000 0.526 18 G N 0.766 109.548 108.800 -0.030 0.000 2.258 18 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.274 18 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.274 18 G C 0.687 175.529 174.900 -0.096 0.000 1.021 18 G CA 0.411 45.481 45.100 -0.049 0.000 0.798 18 G HN 0.690 nan 8.290 nan 0.000 0.507 19 V N -0.634 119.192 119.914 -0.147 0.000 3.621 19 V HA 0.287 4.403 4.120 -0.007 0.000 0.263 19 V C 1.487 177.180 176.094 -0.668 0.000 1.272 19 V CA 0.833 62.953 62.300 -0.301 0.000 1.080 19 V CB 0.577 32.260 31.823 -0.234 0.000 0.816 19 V HN 0.308 nan 8.190 nan 0.000 0.451 20 V N 2.735 122.332 119.914 -0.528 0.000 2.485 20 V HA 0.240 4.356 4.120 -0.007 0.000 0.287 20 V C 0.427 176.310 176.094 -0.350 0.000 1.022 20 V CA 0.420 62.366 62.300 -0.590 0.000 1.067 20 V CB 0.499 32.284 31.823 -0.064 0.000 0.967 20 V HN 0.448 nan 8.190 nan 0.000 0.479 21 R N 2.861 123.165 120.500 -0.326 0.000 2.854 21 R HA 0.518 4.854 4.340 -0.007 0.000 0.271 21 R C -0.022 176.131 176.300 -0.245 0.000 0.996 21 R CA -0.348 55.637 56.100 -0.192 0.000 0.961 21 R CB 1.781 31.972 30.300 -0.181 0.000 1.182 21 R HN 0.729 nan 8.270 nan 0.000 0.479 22 S N 1.785 117.266 115.700 -0.365 0.000 2.558 22 S HA 0.095 4.561 4.470 -0.007 0.000 0.288 22 S C -1.721 172.575 174.600 -0.506 0.000 1.318 22 S CA -1.009 56.765 58.200 -0.709 0.000 1.056 22 S CB 0.566 63.542 63.200 -0.372 0.000 0.853 22 S HN 0.396 nan 8.310 nan 0.000 0.505 23 P HA 0.097 nan 4.420 nan 0.000 0.242 23 P C -0.000 177.187 177.300 -0.189 0.000 1.197 23 P CA 0.657 63.521 63.100 -0.394 0.000 0.765 23 P CB 0.048 31.441 31.700 -0.512 0.000 0.936 24 F N -1.306 118.699 119.950 0.092 0.000 2.727 24 F HA 0.232 4.754 4.527 -0.007 0.000 0.302 24 F C 1.796 177.704 175.800 0.181 0.000 1.107 24 F CA 0.366 58.512 58.000 0.243 0.000 1.277 24 F CB -0.004 39.096 39.000 0.166 0.000 1.079 24 F HN -0.099 nan 8.300 nan 0.000 0.594 25 E N -0.265 119.947 120.200 0.020 0.000 2.391 25 E HA 0.488 4.834 4.350 -0.007 0.000 0.206 25 E C 0.253 176.491 176.600 -0.605 0.000 0.851 25 E CA 0.212 56.521 56.400 -0.152 0.000 1.059 25 E CB 0.840 30.511 29.700 -0.050 0.000 1.065 25 E HN 0.082 nan 8.360 nan 0.000 0.512 26 A N 1.587 123.892 122.820 -0.857 0.000 2.515 26 A HA 0.533 4.848 4.320 -0.007 0.000 0.298 26 A C -2.770 174.267 177.584 -0.912 0.000 1.059 26 A CA -1.720 49.798 52.037 -0.866 0.000 0.698 26 A CB 0.959 19.733 19.000 -0.377 0.000 1.289 26 A HN -0.182 nan 8.150 nan 0.000 0.404 27 P HA 0.035 nan 4.420 nan 0.000 0.267 27 P C -0.583 176.370 177.300 -0.579 0.000 1.200 27 P CA 0.348 63.085 63.100 -0.605 0.000 0.772 27 P CB 0.581 31.763 31.700 -0.863 0.000 0.855 28 Q N 1.377 120.749 119.800 -0.713 0.000 2.244 28 Q HA 0.066 4.402 4.340 -0.007 0.000 0.239 28 Q C 0.512 176.075 176.000 -0.728 0.000 0.890 28 Q CA -0.147 55.229 55.803 -0.710 0.000 0.964 28 Q CB -0.407 28.073 28.738 -0.429 0.000 1.076 28 Q HN 0.499 nan 8.270 nan 0.000 0.447 29 Y N -0.401 119.610 120.300 -0.481 0.000 2.639 29 Y HA -0.192 4.354 4.550 -0.007 0.000 0.297 29 Y C 1.641 177.410 175.900 -0.220 0.000 1.151 29 Y CA 0.285 58.183 58.100 -0.337 0.000 1.335 29 Y CB -0.751 37.546 38.460 -0.271 0.000 0.994 29 Y HN 0.360 nan 8.280 nan 0.000 0.548 30 Y N -3.174 117.067 120.300 -0.097 0.000 2.490 30 Y HA 0.254 4.800 4.550 -0.007 0.000 0.281 30 Y C 1.321 176.941 175.900 -0.467 0.000 1.174 30 Y CA -0.114 57.869 58.100 -0.196 0.000 1.295 30 Y CB -0.856 37.482 38.460 -0.202 0.000 1.062 30 Y HN 0.028 nan 8.280 nan 0.000 0.522 31 L N 0.261 121.002 121.223 -0.802 0.000 2.200 31 L HA 0.451 4.787 4.340 -0.007 0.000 0.200 31 L C 1.109 177.826 176.870 -0.254 0.000 1.072 31 L CA 0.475 54.895 54.840 -0.700 0.000 0.787 31 L CB -0.180 41.553 42.059 -0.544 0.000 0.957 31 L HN 0.310 nan 8.230 nan 0.000 0.459 32 A N -0.737 122.026 122.820 -0.095 0.000 2.569 32 A HA 0.563 4.879 4.320 -0.007 0.000 0.290 32 A C -1.084 176.551 177.584 0.084 0.000 1.136 32 A CA -0.590 51.424 52.037 -0.039 0.000 0.710 32 A CB 1.165 20.048 19.000 -0.196 0.000 1.303 32 A HN 0.012 nan 8.150 nan 0.000 0.413 33 E N 0.300 120.504 120.200 0.006 0.000 2.392 33 E HA 0.321 4.666 4.350 -0.007 0.000 0.256 33 E C -1.909 174.726 176.600 0.059 0.000 1.145 33 E CA -1.178 55.256 56.400 0.056 0.000 0.929 33 E CB 0.321 30.139 29.700 0.196 0.000 0.998 33 E HN 0.325 nan 8.360 nan 0.000 0.442 34 P HA -0.106 nan 4.420 nan 0.000 0.230 34 P C 0.501 177.801 177.300 0.000 0.000 1.158 34 P CA 0.759 63.730 63.100 -0.215 0.000 0.769 34 P CB 0.071 31.465 31.700 -0.510 0.000 0.807 35 W N -0.208 121.073 121.300 -0.031 0.000 2.494 35 W HA 0.016 4.671 4.660 -0.007 0.000 0.286 35 W C 1.083 177.586 176.519 -0.027 0.000 1.218 35 W CA 0.526 57.847 57.345 -0.039 0.000 1.313 35 W CB -1.151 28.277 29.460 -0.053 0.000 1.105 35 W HN 0.001 nan 8.180 nan 0.000 0.561 36 Q N -0.002 119.224 119.800 -0.957 0.000 2.297 36 Q HA -0.085 4.251 4.340 -0.007 0.000 0.204 36 Q C 1.990 177.640 176.000 -0.582 0.000 0.962 36 Q CA 1.506 56.668 55.803 -1.069 0.000 0.879 36 Q CB -0.402 27.599 28.738 -1.228 0.000 0.947 36 Q HN 0.246 nan 8.270 nan 0.000 0.462 37 F N -0.431 119.324 119.950 -0.324 0.000 2.187 37 F HA -0.066 4.457 4.527 -0.006 0.000 0.295 37 F C 2.460 178.169 175.800 -0.152 0.000 1.091 37 F CA 0.801 58.687 58.000 -0.190 0.000 1.308 37 F CB 0.011 39.012 39.000 0.001 0.000 1.030 37 F HN -0.109 nan 8.300 nan 0.000 0.487 38 S N -0.414 115.329 115.700 0.071 0.000 2.428 38 S HA -0.139 4.327 4.470 -0.007 0.000 0.230 38 S C 1.934 176.537 174.600 0.004 0.000 1.014 38 S CA 0.658 58.868 58.200 0.017 0.000 0.957 38 S CB -0.210 62.996 63.200 0.010 0.000 0.784 38 S HN 0.175 nan 8.310 nan 0.000 0.499 39 M N 1.449 121.034 119.600 -0.025 0.000 2.132 39 M HA 0.099 4.575 4.480 -0.007 0.000 0.263 39 M C 1.616 177.881 176.300 -0.058 0.000 1.065 39 M CA 1.417 56.704 55.300 -0.022 0.000 1.122 39 M CB -0.629 31.926 32.600 -0.075 0.000 1.365 39 M HN 0.248 nan 8.290 nan 0.000 0.411 40 L N -0.997 120.123 121.223 -0.171 0.000 2.046 40 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 40 L C 2.374 179.263 176.870 0.032 0.000 1.077 40 L CA 1.205 55.932 54.840 -0.189 0.000 0.747 40 L CB -1.101 40.663 42.059 -0.492 0.000 0.896 40 L HN 0.340 nan 8.230 nan 0.000 0.432 41 A N -0.204 122.625 122.820 0.015 0.000 2.067 41 A HA -0.043 4.273 4.320 -0.007 0.000 0.219 41 A C 2.448 180.089 177.584 0.095 0.000 1.158 41 A CA 1.472 53.535 52.037 0.043 0.000 0.661 41 A CB -0.404 18.580 19.000 -0.027 0.000 0.801 41 A HN 0.412 nan 8.150 nan 0.000 0.452 42 A N -1.487 121.397 122.820 0.107 0.000 1.898 42 A HA 0.001 4.317 4.320 -0.007 0.000 0.214 42 A C 2.074 179.806 177.584 0.247 0.000 1.183 42 A CA 1.211 53.347 52.037 0.165 0.000 0.622 42 A CB -0.803 18.268 19.000 0.118 0.000 0.824 42 A HN 0.683 nan 8.150 nan 0.000 0.444 43 Y N -0.686 119.649 120.300 0.059 0.000 2.128 43 Y HA -0.283 4.263 4.550 -0.007 0.000 0.284 43 Y C 2.314 178.233 175.900 0.031 0.000 1.154 43 Y CA 2.126 60.249 58.100 0.040 0.000 1.149 43 Y CB -0.160 38.308 38.460 0.012 0.000 0.976 43 Y HN 0.292 nan 8.280 nan 0.000 0.505 44 M N -0.305 119.289 119.600 -0.009 0.000 2.213 44 M HA -0.153 4.323 4.480 -0.007 0.000 0.263 44 M C 1.917 178.198 176.300 -0.032 0.000 1.062 44 M CA 1.465 56.670 55.300 -0.159 0.000 1.105 44 M CB -0.934 31.662 32.600 -0.006 0.000 1.385 44 M HN 0.497 nan 8.290 nan 0.000 0.417 45 F N -0.646 119.283 119.950 -0.034 0.000 2.206 45 F HA -0.144 4.379 4.527 -0.006 0.000 0.298 45 F C 1.667 177.469 175.800 0.004 0.000 1.090 45 F CA 1.247 59.251 58.000 0.007 0.000 1.323 45 F CB 0.029 39.046 39.000 0.028 0.000 1.028 45 F HN 0.024 nan 8.300 nan 0.000 0.492 46 L N -0.129 121.066 121.223 -0.047 0.000 2.027 46 L HA -0.228 4.108 4.340 -0.007 0.000 0.206 46 L C 2.455 179.233 176.870 -0.153 0.000 1.074 46 L CA 1.074 55.852 54.840 -0.104 0.000 0.745 46 L CB -0.842 41.246 42.059 0.047 0.000 0.898 46 L HN 0.197 nan 8.230 nan 0.000 0.433 47 L N -0.320 120.778 121.223 -0.208 0.000 2.129 47 L HA -0.268 4.068 4.340 -0.007 0.000 0.212 47 L C 2.461 179.297 176.870 -0.056 0.000 1.087 47 L CA 1.430 56.144 54.840 -0.210 0.000 0.757 47 L CB -0.311 41.429 42.059 -0.532 0.000 0.896 47 L HN 0.300 nan 8.230 nan 0.000 0.434 48 I N -0.926 119.583 120.570 -0.101 0.000 2.233 48 I HA -0.258 3.908 4.170 -0.007 0.000 0.243 48 I C 2.233 178.283 176.117 -0.112 0.000 1.093 48 I CA 1.015 62.267 61.300 -0.080 0.000 1.380 48 I CB -0.085 37.851 38.000 -0.106 0.000 1.067 48 I HN 0.230 nan 8.210 nan 0.000 0.413 49 M N 0.008 119.460 119.600 -0.246 0.000 2.686 49 M HA -0.040 4.436 4.480 -0.007 0.000 0.246 49 M C 1.813 178.080 176.300 -0.055 0.000 1.096 49 M CA 1.199 56.393 55.300 -0.177 0.000 1.076 49 M CB -0.164 32.202 32.600 -0.390 0.000 1.504 49 M HN 0.380 nan 8.290 nan 0.000 0.524 50 L N -1.512 119.691 121.223 -0.033 0.000 2.600 50 L HA 0.231 4.567 4.340 -0.007 0.000 0.213 50 L C 2.173 179.063 176.870 0.032 0.000 1.045 50 L CA 0.388 55.228 54.840 0.001 0.000 0.863 50 L CB -0.292 41.768 42.059 0.001 0.000 1.189 50 L HN 0.253 nan 8.230 nan 0.000 0.484 51 G N -0.089 108.740 108.800 0.048 0.000 2.462 51 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.220 51 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.220 51 G C 1.380 176.343 174.900 0.104 0.000 1.121 51 G CA 0.949 46.090 45.100 0.068 0.000 0.758 51 G HN 0.424 nan 8.290 nan 0.000 0.559 52 F N 2.080 122.000 119.950 -0.049 0.000 2.074 52 F HA 0.070 4.593 4.527 -0.007 0.000 0.290 52 F C -0.024 175.848 175.800 0.119 0.000 1.118 52 F CA 0.762 58.775 58.000 0.021 0.000 1.199 52 F CB -0.374 38.628 39.000 0.002 0.000 1.012 52 F HN 0.077 nan 8.300 nan 0.000 0.472 53 P HA -0.207 nan 4.420 nan 0.000 0.215 53 P C 1.927 179.152 177.300 -0.125 0.000 1.157 53 P CA 1.813 64.680 63.100 -0.387 0.000 0.868 53 P CB -0.121 31.470 31.700 -0.181 0.000 0.788 54 I N -1.077 119.475 120.570 -0.030 0.000 2.315 54 I HA -0.217 3.949 4.170 -0.007 0.000 0.248 54 I C 1.803 177.965 176.117 0.074 0.000 1.117 54 I CA 1.465 62.787 61.300 0.038 0.000 1.404 54 I CB -0.091 37.939 38.000 0.049 0.000 1.071 54 I HN -0.076 nan 8.210 nan 0.000 0.419 55 N N 0.088 118.835 118.700 0.079 0.000 2.290 55 N HA -0.150 4.586 4.740 -0.007 0.000 0.179 55 N C 1.780 177.362 175.510 0.120 0.000 1.016 55 N CA 1.132 54.242 53.050 0.100 0.000 0.871 55 N CB -0.272 38.278 38.487 0.105 0.000 0.987 55 N HN 0.321 nan 8.380 nan 0.000 0.431 56 F N 1.797 121.741 119.950 -0.011 0.000 2.206 56 F HA -0.061 4.462 4.527 -0.006 0.000 0.298 56 F C 2.135 177.947 175.800 0.020 0.000 1.090 56 F CA 0.449 58.440 58.000 -0.014 0.000 1.323 56 F CB -0.141 38.753 39.000 -0.177 0.000 1.028 56 F HN -0.098 nan 8.300 nan 0.000 0.492 57 L N 0.384 121.650 121.223 0.071 0.000 1.989 57 L HA -0.197 4.139 4.340 -0.007 0.000 0.211 57 L C 2.289 179.215 176.870 0.093 0.000 1.071 57 L CA 2.604 57.490 54.840 0.076 0.000 0.749 57 L CB -1.492 40.615 42.059 0.082 0.000 0.890 57 L HN 0.173 nan 8.230 nan 0.000 0.431 58 T N 0.257 114.912 114.554 0.169 0.000 2.665 58 T HA -0.286 4.060 4.350 -0.007 0.000 0.268 58 T C 1.929 176.732 174.700 0.171 0.000 1.035 58 T CA 2.102 64.397 62.100 0.325 0.000 1.151 58 T CB -0.568 68.438 68.868 0.229 0.000 0.862 58 T HN 0.463 nan 8.240 nan 0.000 0.438 59 L N -0.405 120.811 121.223 -0.012 0.000 2.046 59 L HA -0.089 4.247 4.340 -0.007 0.000 0.208 59 L C 2.324 179.103 176.870 -0.151 0.000 1.077 59 L CA 1.523 56.297 54.840 -0.109 0.000 0.747 59 L CB -0.365 41.566 42.059 -0.213 0.000 0.896 59 L HN 0.319 nan 8.230 nan 0.000 0.432 60 Y N -0.902 119.134 120.300 -0.440 0.000 2.421 60 Y HA -0.154 4.392 4.550 -0.007 0.000 0.292 60 Y C 1.991 177.819 175.900 -0.121 0.000 1.136 60 Y CA 1.418 59.314 58.100 -0.341 0.000 1.255 60 Y CB 0.153 38.373 38.460 -0.400 0.000 0.991 60 Y HN 0.044 nan 8.280 nan 0.000 0.552 61 V N -0.397 119.488 119.914 -0.048 0.000 2.300 61 V HA -0.246 3.870 4.120 -0.007 0.000 0.241 61 V C 2.519 178.625 176.094 0.021 0.000 1.034 61 V CA 2.191 64.459 62.300 -0.052 0.000 1.021 61 V CB -1.088 30.694 31.823 -0.068 0.000 0.662 61 V HN 0.598 nan 8.190 nan 0.000 0.458 62 T N -1.477 113.158 114.554 0.135 0.000 2.759 62 T HA -0.179 4.167 4.350 -0.007 0.000 0.269 62 T C 1.823 176.504 174.700 -0.031 0.000 1.042 62 T CA 1.731 63.883 62.100 0.087 0.000 1.140 62 T CB -0.625 68.277 68.868 0.057 0.000 0.864 62 T HN 0.192 nan 8.240 nan 0.000 0.455 63 V N 1.673 121.540 119.914 -0.078 0.000 2.307 63 V HA -0.149 3.967 4.120 -0.007 0.000 0.245 63 V C 3.005 179.000 176.094 -0.163 0.000 1.045 63 V CA 2.008 64.243 62.300 -0.109 0.000 1.024 63 V CB -0.732 31.028 31.823 -0.105 0.000 0.651 63 V HN 0.549 nan 8.190 nan 0.000 0.449 64 Q N -0.585 119.042 119.800 -0.287 0.000 2.119 64 Q HA -0.167 4.169 4.340 -0.007 0.000 0.201 64 Q C 0.756 176.569 176.000 -0.311 0.000 0.972 64 Q CA 1.062 56.636 55.803 -0.383 0.000 0.847 64 Q CB -0.031 28.310 28.738 -0.661 0.000 0.903 64 Q HN 0.606 nan 8.270 nan 0.000 0.433 65 H N 2.129 121.096 119.070 -0.171 0.000 2.782 65 H HA 0.009 4.561 4.556 -0.006 0.000 0.285 65 H C 1.160 176.440 175.328 -0.080 0.000 1.093 65 H CA 0.037 56.015 56.048 -0.115 0.000 1.410 65 H CB 1.376 31.076 29.762 -0.104 0.000 1.439 65 H HN 0.249 nan 8.280 nan 0.000 0.469 66 K N 4.010 124.402 120.400 -0.013 0.000 2.113 66 K HA -0.187 4.129 4.320 -0.007 0.000 0.208 66 K C 0.481 177.103 176.600 0.036 0.000 1.047 66 K CA 1.455 57.742 56.287 0.000 0.000 0.928 66 K CB -0.030 32.458 32.500 -0.019 0.000 0.716 66 K HN 0.369 nan 8.250 nan 0.000 0.446 67 K N 0.618 121.063 120.400 0.074 0.000 2.684 67 K HA 0.179 4.495 4.320 -0.007 0.000 0.215 67 K C -0.560 176.066 176.600 0.042 0.000 1.073 67 K CA -0.274 56.045 56.287 0.053 0.000 1.197 67 K CB 0.176 32.704 32.500 0.048 0.000 0.955 67 K HN -0.050 nan 8.250 nan 0.000 0.473 68 L N 1.617 122.864 121.223 0.040 0.000 2.502 68 L HA 0.220 4.556 4.340 -0.007 0.000 0.247 68 L C -0.210 176.631 176.870 -0.048 0.000 1.180 68 L CA 0.090 54.945 54.840 0.025 0.000 0.956 68 L CB 0.655 42.755 42.059 0.067 0.000 1.282 68 L HN -0.001 nan 8.230 nan 0.000 0.470 69 R N 0.071 120.558 120.500 -0.022 0.000 2.637 69 R HA 0.321 4.657 4.340 -0.007 0.000 0.446 69 R C -0.040 176.353 176.300 0.155 0.000 1.024 69 R CA -0.241 55.838 56.100 -0.035 0.000 1.080 69 R CB 0.213 30.573 30.300 0.101 0.000 1.421 69 R HN 0.247 nan 8.270 nan 0.000 0.593 70 T N 1.773 116.390 114.554 0.104 0.000 2.899 70 T HA 0.156 4.502 4.350 -0.007 0.000 0.295 70 T C -1.584 173.269 174.700 0.254 0.000 1.033 70 T CA -1.197 60.991 62.100 0.147 0.000 1.084 70 T CB 1.460 70.375 68.868 0.080 0.000 0.979 70 T HN -0.124 nan 8.240 nan 0.000 0.532 71 P HA -0.095 nan 4.420 nan 0.000 0.216 71 P C 1.623 179.038 177.300 0.192 0.000 1.150 71 P CA 0.456 63.710 63.100 0.257 0.000 0.843 71 P CB 0.055 31.863 31.700 0.180 0.000 0.787 72 L N -0.043 121.239 121.223 0.099 0.000 1.989 72 L HA -0.202 4.134 4.340 -0.007 0.000 0.211 72 L C 1.797 178.639 176.870 -0.046 0.000 1.071 72 L CA 1.984 56.828 54.840 0.007 0.000 0.749 72 L CB -1.369 40.693 42.059 0.005 0.000 0.890 72 L HN -0.027 nan 8.230 nan 0.000 0.431 73 N N -2.165 116.541 118.700 0.010 0.000 2.205 73 N HA -0.245 4.491 4.740 -0.007 0.000 0.186 73 N C 1.674 177.114 175.510 -0.117 0.000 1.015 73 N CA 1.372 54.400 53.050 -0.037 0.000 0.862 73 N CB -0.231 38.230 38.487 -0.042 0.000 0.986 73 N HN 0.358 nan 8.380 nan 0.000 0.429 74 Y N 1.398 121.710 120.300 0.020 0.000 2.176 74 Y HA 0.029 4.574 4.550 -0.007 0.000 0.291 74 Y C 2.285 178.201 175.900 0.027 0.000 1.122 74 Y CA 0.667 58.791 58.100 0.040 0.000 1.128 74 Y CB -0.281 38.217 38.460 0.064 0.000 1.005 74 Y HN -0.044 nan 8.280 nan 0.000 0.509 75 I N -0.728 119.943 120.570 0.169 0.000 2.208 75 I HA -0.308 3.858 4.170 -0.007 0.000 0.245 75 I C 1.973 178.072 176.117 -0.030 0.000 1.097 75 I CA 0.929 62.277 61.300 0.081 0.000 1.363 75 I CB -0.310 37.717 38.000 0.045 0.000 1.051 75 I HN 0.216 nan 8.210 nan 0.000 0.413 76 L N 0.017 121.136 121.223 -0.174 0.000 2.275 76 L HA -0.168 4.168 4.340 -0.007 0.000 0.215 76 L C 2.333 179.099 176.870 -0.174 0.000 1.119 76 L CA 1.540 56.173 54.840 -0.346 0.000 0.790 76 L CB -1.067 40.448 42.059 -0.906 0.000 0.919 76 L HN 0.313 nan 8.230 nan 0.000 0.443 77 L N -0.133 121.052 121.223 -0.062 0.000 2.095 77 L HA -0.120 4.216 4.340 -0.007 0.000 0.204 77 L C 2.172 179.091 176.870 0.082 0.000 1.080 77 L CA 1.437 56.283 54.840 0.011 0.000 0.759 77 L CB -0.627 41.440 42.059 0.014 0.000 0.914 77 L HN 0.169 nan 8.230 nan 0.000 0.439 78 N N 0.077 118.859 118.700 0.136 0.000 2.007 78 N HA -0.249 4.486 4.740 -0.007 0.000 0.197 78 N C 1.836 177.453 175.510 0.178 0.000 1.050 78 N CA 2.560 55.755 53.050 0.242 0.000 0.856 78 N CB -0.540 38.102 38.487 0.258 0.000 1.050 78 N HN 0.434 nan 8.380 nan 0.000 0.423 79 L N -0.164 121.095 121.223 0.060 0.000 2.089 79 L HA -0.218 4.118 4.340 -0.007 0.000 0.213 79 L C 2.404 179.288 176.870 0.024 0.000 1.079 79 L CA 1.515 56.357 54.840 0.002 0.000 0.758 79 L CB -0.722 41.287 42.059 -0.084 0.000 0.891 79 L HN 0.230 nan 8.230 nan 0.000 0.433 80 A N -0.294 122.542 122.820 0.027 0.000 1.972 80 A HA -0.108 4.208 4.320 -0.007 0.000 0.219 80 A C 2.255 179.894 177.584 0.093 0.000 1.169 80 A CA 1.833 53.899 52.037 0.048 0.000 0.635 80 A CB -0.639 18.387 19.000 0.042 0.000 0.810 80 A HN 0.258 nan 8.150 nan 0.000 0.446 81 V N -0.861 119.139 119.914 0.144 0.000 2.649 81 V HA -0.032 4.084 4.120 -0.007 0.000 0.248 81 V C 2.811 179.069 176.094 0.274 0.000 1.054 81 V CA 1.419 63.825 62.300 0.176 0.000 1.073 81 V CB -1.042 30.948 31.823 0.279 0.000 0.699 81 V HN 0.543 nan 8.190 nan 0.000 0.463 82 A N 0.109 123.122 122.820 0.322 0.000 1.970 82 A HA -0.146 4.170 4.320 -0.007 0.000 0.216 82 A C 1.890 179.576 177.584 0.171 0.000 1.170 82 A CA 1.585 53.804 52.037 0.304 0.000 0.645 82 A CB -0.463 18.544 19.000 0.013 0.000 0.816 82 A HN 0.477 nan 8.150 nan 0.000 0.447 83 D N -0.007 120.437 120.400 0.072 0.000 2.178 83 D HA -0.052 4.584 4.640 -0.007 0.000 0.202 83 D C 1.838 178.106 176.300 -0.054 0.000 0.974 83 D CA 0.674 54.664 54.000 -0.017 0.000 0.841 83 D CB -0.159 40.633 40.800 -0.014 0.000 0.953 83 D HN 0.423 nan 8.370 nan 0.000 0.478 84 L N -0.744 120.497 121.223 0.030 0.000 2.109 84 L HA -0.063 4.273 4.340 -0.007 0.000 0.207 84 L C 2.126 179.013 176.870 0.029 0.000 1.086 84 L CA 0.652 55.533 54.840 0.067 0.000 0.760 84 L CB -0.301 41.855 42.059 0.163 0.000 0.910 84 L HN 0.019 nan 8.230 nan 0.000 0.437 85 F N -0.403 119.623 119.950 0.128 0.000 2.102 85 F HA -0.265 4.258 4.527 -0.007 0.000 0.298 85 F C 2.698 178.376 175.800 -0.204 0.000 1.105 85 F CA 1.110 59.158 58.000 0.080 0.000 1.239 85 F CB -0.234 38.995 39.000 0.381 0.000 0.991 85 F HN -0.027 nan 8.300 nan 0.000 0.474 86 M N -0.296 119.296 119.600 -0.014 0.000 2.088 86 M HA -0.270 4.206 4.480 -0.007 0.000 0.256 86 M C 2.218 177.969 176.300 -0.915 0.000 1.071 86 M CA 1.697 56.760 55.300 -0.396 0.000 1.097 86 M CB -0.835 31.453 32.600 -0.519 0.000 1.315 86 M HN 0.031 nan 8.290 nan 0.000 0.406 87 V N -0.277 119.067 119.914 -0.949 0.000 2.287 87 V HA -0.275 3.841 4.120 -0.007 0.000 0.248 87 V C 1.983 177.643 176.094 -0.724 0.000 1.053 87 V CA 2.087 63.822 62.300 -0.942 0.000 1.027 87 V CB -0.712 30.653 31.823 -0.762 0.000 0.646 87 V HN 0.312 nan 8.190 nan 0.000 0.447 88 F N 0.281 120.069 119.950 -0.270 0.000 2.374 88 F HA 0.222 4.744 4.527 -0.007 0.000 0.291 88 F C 2.365 177.977 175.800 -0.312 0.000 1.084 88 F CA 1.000 58.859 58.000 -0.234 0.000 1.413 88 F CB -0.926 37.941 39.000 -0.222 0.000 1.099 88 F HN 0.164 nan 8.300 nan 0.000 0.534 89 G N -0.061 108.466 108.800 -0.454 0.000 2.404 89 G HA2 -0.007 3.949 3.960 -0.007 0.000 0.214 89 G HA3 -0.007 3.949 3.960 -0.007 0.000 0.214 89 G C 1.840 176.453 174.900 -0.479 0.000 1.189 89 G CA 0.871 45.344 45.100 -1.044 0.000 0.789 89 G HN 0.453 nan 8.290 nan 0.000 0.533 90 G N 0.213 108.825 108.800 -0.314 0.000 2.610 90 G HA2 0.058 4.014 3.960 -0.007 0.000 0.215 90 G HA3 0.058 4.014 3.960 -0.007 0.000 0.215 90 G C 1.561 176.588 174.900 0.211 0.000 1.243 90 G CA 0.255 45.398 45.100 0.071 0.000 0.847 90 G HN 0.343 nan 8.290 nan 0.000 0.560 91 F N 1.436 121.347 119.950 -0.065 0.000 2.257 91 F HA -0.206 4.317 4.527 -0.007 0.000 0.302 91 F C 3.038 178.840 175.800 0.003 0.000 1.056 91 F CA 0.927 58.886 58.000 -0.069 0.000 1.353 91 F CB -0.453 38.455 39.000 -0.153 0.000 1.064 91 F HN 0.103 nan 8.300 nan 0.000 0.520 92 T N -0.672 113.993 114.554 0.185 0.000 2.708 92 T HA -0.164 4.182 4.350 -0.007 0.000 0.266 92 T C 1.877 176.761 174.700 0.307 0.000 1.037 92 T CA 1.969 64.184 62.100 0.191 0.000 1.146 92 T CB -0.453 68.481 68.868 0.110 0.000 0.865 92 T HN 0.271 nan 8.240 nan 0.000 0.435 93 T N 1.159 115.904 114.554 0.318 0.000 2.737 93 T HA -0.102 4.244 4.350 -0.007 0.000 0.265 93 T C 2.280 177.124 174.700 0.240 0.000 1.038 93 T CA 1.691 64.043 62.100 0.419 0.000 1.144 93 T CB -0.722 68.422 68.868 0.459 0.000 0.866 93 T HN 0.474 nan 8.240 nan 0.000 0.434 94 T N 1.674 116.351 114.554 0.206 0.000 2.881 94 T HA -0.068 4.278 4.350 -0.007 0.000 0.270 94 T C 1.927 176.694 174.700 0.112 0.000 1.068 94 T CA 0.950 63.118 62.100 0.113 0.000 1.131 94 T CB -0.426 68.489 68.868 0.078 0.000 0.871 94 T HN 0.201 nan 8.240 nan 0.000 0.479 95 L N -0.265 121.060 121.223 0.170 0.000 2.005 95 L HA 0.145 4.481 4.340 -0.007 0.000 0.207 95 L C 2.052 178.977 176.870 0.090 0.000 1.072 95 L CA 1.805 56.746 54.840 0.169 0.000 0.744 95 L CB -0.999 41.227 42.059 0.278 0.000 0.895 95 L HN 0.331 nan 8.230 nan 0.000 0.433 96 Y N -0.358 119.960 120.300 0.029 0.000 2.439 96 Y HA -0.144 4.402 4.550 -0.007 0.000 0.292 96 Y C 2.409 178.170 175.900 -0.232 0.000 1.130 96 Y CA 1.455 59.522 58.100 -0.056 0.000 1.254 96 Y CB -0.272 38.172 38.460 -0.027 0.000 1.000 96 Y HN 0.227 nan 8.280 nan 0.000 0.554 97 T N -1.202 113.203 114.554 -0.249 0.000 2.737 97 T HA -0.168 4.178 4.350 -0.007 0.000 0.265 97 T C 2.105 176.644 174.700 -0.269 0.000 1.038 97 T CA 1.701 63.513 62.100 -0.481 0.000 1.144 97 T CB -0.313 68.088 68.868 -0.779 0.000 0.866 97 T HN 0.245 nan 8.240 nan 0.000 0.434 98 S N 1.484 117.124 115.700 -0.101 0.000 2.382 98 S HA 0.061 4.527 4.470 -0.007 0.000 0.228 98 S C 1.890 176.490 174.600 0.001 0.000 1.027 98 S CA 0.748 58.979 58.200 0.051 0.000 0.991 98 S CB -0.437 62.795 63.200 0.054 0.000 0.823 98 S HN 0.365 nan 8.310 nan 0.000 0.469 99 L N 0.499 121.640 121.223 -0.136 0.000 2.549 99 L HA -0.042 4.294 4.340 -0.007 0.000 0.229 99 L C 1.612 178.228 176.870 -0.424 0.000 1.158 99 L CA 0.884 55.557 54.840 -0.279 0.000 0.842 99 L CB -0.329 41.442 42.059 -0.481 0.000 0.952 99 L HN 0.445 nan 8.230 nan 0.000 0.452 100 H N -1.569 117.352 119.070 -0.248 0.000 3.360 100 H HA 0.172 4.723 4.556 -0.007 0.000 0.262 100 H C 1.535 176.666 175.328 -0.328 0.000 1.149 100 H CA 0.738 56.629 56.048 -0.261 0.000 1.181 100 H CB 1.212 30.671 29.762 -0.504 0.000 1.564 100 H HN 0.266 nan 8.280 nan 0.000 0.565 101 G N 1.603 110.194 108.800 -0.349 0.000 2.168 101 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.257 101 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.257 101 G C -0.120 174.541 174.900 -0.398 0.000 0.997 101 G CA 1.199 45.766 45.100 -0.890 0.000 0.708 101 G HN 0.618 nan 8.290 nan 0.000 0.520 102 Y N -4.493 115.595 120.300 -0.354 0.000 2.851 102 Y HA 0.595 5.141 4.550 -0.007 0.000 0.359 102 Y C -0.870 174.861 175.900 -0.282 0.000 1.231 102 Y CA -2.918 55.020 58.100 -0.270 0.000 1.106 102 Y CB 0.188 38.498 38.460 -0.250 0.000 1.409 102 Y HN 0.066 nan 8.280 nan 0.000 0.454 103 F N 3.054 122.966 119.950 -0.063 0.000 2.600 103 F HA 0.276 4.799 4.527 -0.007 0.000 0.345 103 F C 1.553 177.270 175.800 -0.138 0.000 1.271 103 F CA 0.249 58.212 58.000 -0.063 0.000 1.138 103 F CB 0.636 39.776 39.000 0.235 0.000 1.449 103 F HN 0.603 nan 8.300 nan 0.000 0.645 104 V N -0.184 119.332 119.914 -0.664 0.000 2.515 104 V HA -0.243 3.873 4.120 -0.007 0.000 0.250 104 V C 1.819 177.919 176.094 0.010 0.000 1.058 104 V CA 1.476 63.464 62.300 -0.521 0.000 1.064 104 V CB -1.092 30.157 31.823 -0.957 0.000 0.675 104 V HN 0.597 nan 8.190 nan 0.000 0.461 105 F N 1.958 121.946 119.950 0.064 0.000 2.771 105 F HA 0.439 4.962 4.527 -0.007 0.000 0.299 105 F C 1.838 177.747 175.800 0.182 0.000 1.177 105 F CA 0.232 58.306 58.000 0.124 0.000 1.450 105 F CB -0.378 38.708 39.000 0.143 0.000 1.114 105 F HN 0.556 nan 8.300 nan 0.000 0.587 106 G N 1.255 110.313 108.800 0.431 0.000 2.593 106 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.237 106 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.237 106 G C -2.192 172.808 174.900 0.167 0.000 1.312 106 G CA -0.438 44.824 45.100 0.270 0.000 0.896 106 G HN 0.066 nan 8.290 nan 0.000 0.574 107 P HA 0.089 nan 4.420 nan 0.000 0.220 107 P C 2.000 179.298 177.300 -0.003 0.000 1.152 107 P CA 2.218 65.201 63.100 -0.194 0.000 0.812 107 P CB -0.077 31.420 31.700 -0.338 0.000 0.792 108 T N -1.112 113.466 114.554 0.039 0.000 2.849 108 T HA -0.105 4.241 4.350 -0.007 0.000 0.270 108 T C 1.938 176.733 174.700 0.159 0.000 1.066 108 T CA 1.813 63.959 62.100 0.076 0.000 1.130 108 T CB -1.064 67.841 68.868 0.062 0.000 0.864 108 T HN 0.207 nan 8.240 nan 0.000 0.481 109 G N -0.299 108.660 108.800 0.265 0.000 2.453 109 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.215 109 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.215 109 G C 1.921 177.058 174.900 0.395 0.000 1.147 109 G CA 0.700 46.069 45.100 0.448 0.000 0.802 109 G HN 0.590 nan 8.290 nan 0.000 0.535 110 c N 0.746 119.378 118.600 0.053 0.000 2.457 110 c HA 0.040 4.606 4.570 -0.007 0.000 0.278 110 c C 2.615 176.690 174.090 -0.025 0.000 1.309 110 c CA 1.127 57.254 56.329 -0.337 0.000 1.735 110 c CB -1.034 41.193 42.510 -0.471 0.000 1.992 110 c HN 0.360 nan 8.230 nan 0.000 0.493 111 N N 0.872 119.607 118.700 0.058 0.000 2.171 111 N HA -0.019 4.717 4.740 -0.007 0.000 0.184 111 N C 1.812 177.361 175.510 0.066 0.000 1.021 111 N CA 1.317 54.412 53.050 0.076 0.000 0.854 111 N CB -0.537 38.011 38.487 0.101 0.000 0.994 111 N HN 0.538 nan 8.380 nan 0.000 0.426 112 L N 1.313 122.654 121.223 0.197 0.000 2.012 112 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 112 L C 2.494 179.597 176.870 0.388 0.000 1.073 112 L CA 1.200 56.265 54.840 0.374 0.000 0.748 112 L CB -0.351 41.910 42.059 0.337 0.000 0.891 112 L HN 0.153 nan 8.230 nan 0.000 0.431 113 E N 0.241 120.608 120.200 0.278 0.000 2.077 113 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 113 E C 2.017 178.668 176.600 0.085 0.000 0.989 113 E CA 1.586 58.136 56.400 0.251 0.000 0.800 113 E CB -0.119 29.809 29.700 0.381 0.000 0.746 113 E HN 0.491 nan 8.360 nan 0.000 0.452 114 G N -0.231 108.470 108.800 -0.165 0.000 2.411 114 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.213 114 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.213 114 G C 1.598 176.092 174.900 -0.676 0.000 1.166 114 G CA 0.328 45.100 45.100 -0.546 0.000 0.802 114 G HN 0.333 nan 8.290 nan 0.000 0.533 115 F N 0.847 120.302 119.950 -0.825 0.000 2.065 115 F HA -0.095 4.428 4.527 -0.006 0.000 0.298 115 F C 2.254 177.846 175.800 -0.346 0.000 1.112 115 F CA 1.621 59.322 58.000 -0.499 0.000 1.212 115 F CB -0.097 38.648 39.000 -0.425 0.000 0.975 115 F HN 0.121 nan 8.300 nan 0.000 0.476 116 F N 0.268 120.064 119.950 -0.257 0.000 2.365 116 F HA -0.041 4.482 4.527 -0.007 0.000 0.300 116 F C 2.351 178.008 175.800 -0.239 0.000 1.090 116 F CA 0.855 58.673 58.000 -0.303 0.000 1.408 116 F CB -0.962 37.989 39.000 -0.081 0.000 1.060 116 F HN 0.085 nan 8.300 nan 0.000 0.534 117 A N -0.665 122.151 122.820 -0.007 0.000 1.935 117 A HA -0.055 4.261 4.320 -0.007 0.000 0.214 117 A C 2.201 179.758 177.584 -0.045 0.000 1.178 117 A CA 1.722 53.783 52.037 0.040 0.000 0.640 117 A CB -1.003 18.045 19.000 0.080 0.000 0.825 117 A HN 0.274 nan 8.150 nan 0.000 0.447 118 T N 0.191 114.661 114.554 -0.141 0.000 2.851 118 T HA -0.062 4.284 4.350 -0.007 0.000 0.262 118 T C 1.838 176.366 174.700 -0.287 0.000 1.043 118 T CA 1.319 63.312 62.100 -0.177 0.000 1.140 118 T CB -0.312 68.550 68.868 -0.010 0.000 0.872 118 T HN 0.253 nan 8.240 nan 0.000 0.446 119 L N 1.744 122.710 121.223 -0.429 0.000 2.017 119 L HA 0.089 4.425 4.340 -0.007 0.000 0.208 119 L C 2.497 179.136 176.870 -0.385 0.000 1.073 119 L CA 2.039 56.552 54.840 -0.545 0.000 0.745 119 L CB -1.278 40.210 42.059 -0.952 0.000 0.894 119 L HN 0.278 nan 8.230 nan 0.000 0.432 120 G N -0.933 107.712 108.800 -0.259 0.000 2.545 120 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.217 120 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.217 120 G C 1.518 176.367 174.900 -0.085 0.000 1.218 120 G CA 0.738 45.765 45.100 -0.122 0.000 0.787 120 G HN 0.600 nan 8.290 nan 0.000 0.571 121 G N 0.129 108.853 108.800 -0.127 0.000 2.442 121 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.219 121 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.219 121 G C 1.688 176.426 174.900 -0.269 0.000 1.141 121 G CA 1.169 46.081 45.100 -0.314 0.000 0.763 121 G HN 0.382 nan 8.290 nan 0.000 0.554 122 E N 0.338 120.357 120.200 -0.303 0.000 2.150 122 E HA -0.005 4.341 4.350 -0.007 0.000 0.193 122 E C 2.581 179.140 176.600 -0.068 0.000 0.985 122 E CA 0.302 56.580 56.400 -0.203 0.000 0.814 122 E CB -0.136 29.483 29.700 -0.136 0.000 0.752 122 E HN 0.516 nan 8.360 nan 0.000 0.466 123 I N 0.760 121.241 120.570 -0.148 0.000 2.315 123 I HA -0.227 3.938 4.170 -0.007 0.000 0.248 123 I C 2.374 178.445 176.117 -0.077 0.000 1.117 123 I CA 0.866 62.064 61.300 -0.170 0.000 1.404 123 I CB -0.243 37.515 38.000 -0.402 0.000 1.071 123 I HN -0.007 nan 8.210 nan 0.000 0.419 124 A N 1.002 123.792 122.820 -0.051 0.000 1.873 124 A HA -0.170 4.145 4.320 -0.007 0.000 0.215 124 A C 2.340 179.753 177.584 -0.285 0.000 1.186 124 A CA 1.082 53.110 52.037 -0.015 0.000 0.616 124 A CB -0.801 18.371 19.000 0.287 0.000 0.823 124 A HN 0.402 nan 8.150 nan 0.000 0.442 125 L N -1.415 119.548 121.223 -0.434 0.000 2.042 125 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 125 L C 2.132 178.628 176.870 -0.624 0.000 1.076 125 L CA 2.084 56.397 54.840 -0.879 0.000 0.749 125 L CB -0.944 40.737 42.059 -0.630 0.000 0.893 125 L HN 0.693 nan 8.230 nan 0.000 0.432 126 W N -0.300 120.868 121.300 -0.220 0.000 2.576 126 W HA -0.037 4.619 4.660 -0.007 0.000 0.270 126 W C 2.685 179.171 176.519 -0.056 0.000 1.255 126 W CA 0.569 57.837 57.345 -0.129 0.000 1.314 126 W CB -0.059 29.293 29.460 -0.179 0.000 1.101 126 W HN 0.077 nan 8.180 nan 0.000 0.595 127 S N 0.552 116.311 115.700 0.098 0.000 2.436 127 S HA -0.042 4.424 4.470 -0.007 0.000 0.228 127 S C 1.703 176.309 174.600 0.010 0.000 1.014 127 S CA 0.663 58.910 58.200 0.077 0.000 0.950 127 S CB -0.296 62.920 63.200 0.027 0.000 0.784 127 S HN 0.174 nan 8.310 nan 0.000 0.504 128 L N 0.799 121.957 121.223 -0.107 0.000 2.275 128 L HA -0.022 4.314 4.340 -0.007 0.000 0.215 128 L C 2.055 178.866 176.870 -0.098 0.000 1.119 128 L CA 0.556 55.303 54.840 -0.156 0.000 0.790 128 L CB -0.410 41.439 42.059 -0.350 0.000 0.919 128 L HN 0.214 nan 8.230 nan 0.000 0.443 129 V N -1.008 118.887 119.914 -0.033 0.000 2.346 129 V HA -0.177 3.939 4.120 -0.007 0.000 0.244 129 V C 2.349 178.509 176.094 0.110 0.000 1.037 129 V CA 1.112 63.445 62.300 0.056 0.000 1.029 129 V CB 0.121 32.087 31.823 0.239 0.000 0.663 129 V HN 0.146 nan 8.190 nan 0.000 0.454 130 V N -0.093 119.921 119.914 0.167 0.000 2.568 130 V HA -0.245 3.871 4.120 -0.007 0.000 0.253 130 V C 2.187 178.342 176.094 0.101 0.000 1.072 130 V CA 1.771 64.152 62.300 0.136 0.000 1.084 130 V CB -0.495 31.437 31.823 0.181 0.000 0.676 130 V HN 0.428 nan 8.190 nan 0.000 0.469 131 L N -0.533 120.735 121.223 0.075 0.000 2.127 131 L HA 0.017 4.353 4.340 -0.007 0.000 0.203 131 L C 2.704 179.618 176.870 0.073 0.000 1.080 131 L CA 1.150 56.028 54.840 0.064 0.000 0.768 131 L CB -0.657 41.418 42.059 0.027 0.000 0.924 131 L HN 0.323 nan 8.230 nan 0.000 0.444 132 A N 0.630 123.484 122.820 0.056 0.000 1.908 132 A HA -0.226 4.090 4.320 -0.007 0.000 0.218 132 A C 2.155 179.812 177.584 0.121 0.000 1.181 132 A CA 1.751 53.834 52.037 0.076 0.000 0.627 132 A CB -0.728 18.289 19.000 0.028 0.000 0.818 132 A HN 0.373 nan 8.150 nan 0.000 0.445 133 I N -0.787 119.849 120.570 0.109 0.000 2.202 133 I HA -0.232 3.934 4.170 -0.007 0.000 0.242 133 I C 2.574 178.822 176.117 0.219 0.000 1.091 133 I CA 1.589 62.979 61.300 0.151 0.000 1.368 133 I CB -0.432 37.624 38.000 0.092 0.000 1.058 133 I HN 0.468 nan 8.210 nan 0.000 0.410 134 E N 1.326 121.636 120.200 0.184 0.000 2.130 134 E HA -0.246 4.100 4.350 -0.007 0.000 0.196 134 E C 2.064 178.749 176.600 0.140 0.000 0.998 134 E CA 1.196 57.717 56.400 0.201 0.000 0.806 134 E CB 0.138 29.936 29.700 0.163 0.000 0.738 134 E HN 0.321 nan 8.360 nan 0.000 0.459 135 R N -0.525 120.055 120.500 0.133 0.000 2.276 135 R HA -0.087 4.249 4.340 -0.007 0.000 0.203 135 R C 1.724 178.103 176.300 0.131 0.000 1.017 135 R CA 0.528 56.691 56.100 0.106 0.000 1.010 135 R CB -0.928 29.438 30.300 0.111 0.000 0.900 135 R HN 0.374 nan 8.270 nan 0.000 0.469 136 Y N 0.141 120.475 120.300 0.056 0.000 2.500 136 Y HA 0.068 4.614 4.550 -0.007 0.000 0.270 136 Y C 1.399 177.332 175.900 0.055 0.000 1.134 136 Y CA 0.325 58.452 58.100 0.045 0.000 1.293 136 Y CB 0.561 39.050 38.460 0.050 0.000 1.063 136 Y HN -0.241 nan 8.280 nan 0.000 0.534 137 V N -0.862 119.103 119.914 0.086 0.000 3.212 137 V HA -0.039 4.077 4.120 -0.007 0.000 0.244 137 V C 1.707 177.806 176.094 0.009 0.000 1.151 137 V CA 1.094 63.441 62.300 0.078 0.000 1.119 137 V CB 0.517 32.526 31.823 0.311 0.000 0.838 137 V HN 0.286 nan 8.190 nan 0.000 0.470 138 V N -2.837 117.050 119.914 -0.045 0.000 3.621 138 V HA 0.295 4.411 4.120 -0.007 0.000 0.285 138 V C 1.223 177.263 176.094 -0.090 0.000 1.346 138 V CA 0.583 62.805 62.300 -0.129 0.000 1.104 138 V CB 0.393 32.080 31.823 -0.226 0.000 0.913 138 V HN 0.224 nan 8.190 nan 0.000 0.432 139 V N -1.418 118.452 119.914 -0.074 0.000 3.165 139 V HA 0.129 4.245 4.120 -0.007 0.000 0.231 139 V C 1.964 177.995 176.094 -0.106 0.000 1.365 139 V CA 1.004 63.264 62.300 -0.068 0.000 1.286 139 V CB 0.444 32.248 31.823 -0.031 0.000 1.081 139 V HN 0.460 nan 8.190 nan 0.000 0.477 140 C N 1.008 120.203 119.300 -0.174 0.000 2.697 140 C HA 0.329 4.784 4.460 -0.007 0.000 0.267 140 C C 1.118 175.906 174.990 -0.335 0.000 1.278 140 C CA -0.638 58.202 59.018 -0.296 0.000 1.708 140 C CB -1.936 25.497 27.740 -0.512 0.000 1.860 140 C HN 0.565 nan 8.230 nan 0.000 0.589 141 K N 1.709 121.973 120.400 -0.226 0.000 4.892 141 K HA -0.183 4.133 4.320 -0.007 0.000 0.344 141 K C -2.269 174.243 176.600 -0.147 0.000 0.694 141 K CA 0.372 56.573 56.287 -0.142 0.000 0.860 141 K CB -0.691 31.759 32.500 -0.084 0.000 2.037 141 K HN 0.502 nan 8.250 nan 0.000 0.334 149 G N 0.412 109.253 108.800 0.068 0.000 2.527 149 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.227 149 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.227 149 G C 0.128 174.969 174.900 -0.098 0.000 1.291 149 G CA 0.029 45.155 45.100 0.043 0.000 0.904 149 G HN 0.817 nan 8.290 nan 0.000 0.577 150 E N 1.032 121.222 120.200 -0.017 0.000 2.510 150 E HA -0.072 4.274 4.350 -0.007 0.000 0.202 150 E C 1.719 178.233 176.600 -0.143 0.000 1.072 150 E CA 1.173 57.520 56.400 -0.088 0.000 0.883 150 E CB -0.151 29.604 29.700 0.092 0.000 0.818 150 E HN 0.429 nan 8.360 nan 0.000 0.548 151 N N -0.439 118.178 118.700 -0.139 0.000 2.530 151 N HA -0.021 4.715 4.740 -0.007 0.000 0.216 151 N C 1.448 177.005 175.510 0.078 0.000 1.031 151 N CA 0.503 53.532 53.050 -0.035 0.000 1.063 151 N CB -0.178 38.276 38.487 -0.055 0.000 1.346 151 N HN 0.087 nan 8.380 nan 0.000 0.515 152 H N 0.353 119.349 119.070 -0.123 0.000 2.462 152 H HA 0.310 4.861 4.556 -0.007 0.000 0.292 152 H C 1.618 176.877 175.328 -0.115 0.000 1.049 152 H CA 0.811 56.784 56.048 -0.126 0.000 1.334 152 H CB -0.655 29.008 29.762 -0.165 0.000 1.404 152 H HN 0.281 nan 8.280 nan 0.000 0.544 153 A N 0.996 123.778 122.820 -0.064 0.000 2.015 153 A HA -0.035 4.281 4.320 -0.007 0.000 0.219 153 A C 2.288 179.758 177.584 -0.189 0.000 1.163 153 A CA 0.815 52.766 52.037 -0.143 0.000 0.646 153 A CB -0.612 18.187 19.000 -0.335 0.000 0.806 153 A HN 0.329 nan 8.150 nan 0.000 0.448 154 I N -1.172 119.254 120.570 -0.240 0.000 3.251 154 I HA -0.111 4.055 4.170 -0.007 0.000 0.277 154 I C 2.176 178.289 176.117 -0.007 0.000 1.268 154 I CA 0.762 61.986 61.300 -0.126 0.000 1.449 154 I CB -0.186 37.733 38.000 -0.135 0.000 1.083 154 I HN 0.383 nan 8.210 nan 0.000 0.464 155 M N -0.260 119.341 119.600 0.002 0.000 2.466 155 M HA 0.071 4.547 4.480 -0.007 0.000 0.265 155 M C 2.256 178.612 176.300 0.093 0.000 1.122 155 M CA 1.096 56.413 55.300 0.029 0.000 1.157 155 M CB -0.313 32.270 32.600 -0.027 0.000 1.352 155 M HN 0.212 nan 8.290 nan 0.000 0.464 156 G N -0.235 108.615 108.800 0.083 0.000 2.394 156 G HA2 -0.128 3.827 3.960 -0.007 0.000 0.215 156 G HA3 -0.128 3.827 3.960 -0.007 0.000 0.215 156 G C 1.456 176.519 174.900 0.272 0.000 1.165 156 G CA 0.484 45.680 45.100 0.160 0.000 0.784 156 G HN 0.248 nan 8.290 nan 0.000 0.535 157 V N 1.331 121.372 119.914 0.211 0.000 2.407 157 V HA -0.107 4.008 4.120 -0.007 0.000 0.248 157 V C 3.239 179.548 176.094 0.358 0.000 1.055 157 V CA 2.066 64.535 62.300 0.280 0.000 1.049 157 V CB -0.439 31.524 31.823 0.233 0.000 0.662 157 V HN 0.473 nan 8.190 nan 0.000 0.455 158 A N -0.717 122.248 122.820 0.241 0.000 1.872 158 A HA -0.170 4.146 4.320 -0.007 0.000 0.214 158 A C 2.077 179.815 177.584 0.257 0.000 1.187 158 A CA 1.604 53.765 52.037 0.208 0.000 0.614 158 A CB -0.688 18.377 19.000 0.108 0.000 0.826 158 A HN 0.550 nan 8.150 nan 0.000 0.442 159 F N 2.342 122.332 119.950 0.067 0.000 2.202 159 F HA -0.214 4.310 4.527 -0.006 0.000 0.301 159 F C 2.530 178.297 175.800 -0.056 0.000 1.082 159 F CA 2.368 60.357 58.000 -0.019 0.000 1.313 159 F CB -0.542 38.427 39.000 -0.053 0.000 1.024 159 F HN 0.327 nan 8.300 nan 0.000 0.495 160 T N -2.942 111.627 114.554 0.025 0.000 2.867 160 T HA -0.243 4.103 4.350 -0.007 0.000 0.268 160 T C 1.679 176.248 174.700 -0.220 0.000 1.057 160 T CA 1.382 63.410 62.100 -0.120 0.000 1.136 160 T CB -1.096 67.828 68.868 0.092 0.000 0.874 160 T HN 0.498 nan 8.240 nan 0.000 0.466 161 W N 1.108 122.336 121.300 -0.119 0.000 2.453 161 W HA 0.200 4.856 4.660 -0.007 0.000 0.289 161 W C 2.590 179.014 176.519 -0.157 0.000 1.215 161 W CA 0.094 57.381 57.345 -0.097 0.000 1.297 161 W CB -0.659 28.781 29.460 -0.033 0.000 1.113 161 W HN 0.058 nan 8.180 nan 0.000 0.551 162 V N 0.353 120.267 119.914 0.001 0.000 2.261 162 V HA -0.360 3.756 4.120 -0.007 0.000 0.246 162 V C 2.264 178.203 176.094 -0.259 0.000 1.047 162 V CA 1.706 63.946 62.300 -0.100 0.000 1.015 162 V CB -0.916 30.834 31.823 -0.123 0.000 0.642 162 V HN 0.072 nan 8.190 nan 0.000 0.446 163 M N 0.128 119.340 119.600 -0.646 0.000 2.099 163 M HA -0.072 4.404 4.480 -0.007 0.000 0.262 163 M C 2.455 178.551 176.300 -0.339 0.000 1.067 163 M CA 2.244 57.025 55.300 -0.865 0.000 1.124 163 M CB -1.719 29.465 32.600 -2.360 0.000 1.353 163 M HN 0.395 nan 8.290 nan 0.000 0.410 164 A N 0.359 123.014 122.820 -0.274 0.000 1.883 164 A HA -0.134 4.182 4.320 -0.007 0.000 0.217 164 A C 2.362 179.875 177.584 -0.117 0.000 1.186 164 A CA 1.424 53.432 52.037 -0.049 0.000 0.624 164 A CB -1.062 17.833 19.000 -0.176 0.000 0.822 164 A HN 0.465 nan 8.150 nan 0.000 0.444 165 L N -0.788 120.389 121.223 -0.077 0.000 2.191 165 L HA -0.178 4.158 4.340 -0.007 0.000 0.212 165 L C 2.801 179.724 176.870 0.088 0.000 1.103 165 L CA 0.844 55.710 54.840 0.043 0.000 0.769 165 L CB -0.316 41.812 42.059 0.115 0.000 0.908 165 L HN 0.444 nan 8.230 nan 0.000 0.438 166 A N -2.143 120.719 122.820 0.070 0.000 2.239 166 A HA -0.163 4.153 4.320 -0.007 0.000 0.209 166 A C 2.183 179.901 177.584 0.223 0.000 1.171 166 A CA 1.199 53.356 52.037 0.200 0.000 0.768 166 A CB -0.628 18.536 19.000 0.273 0.000 0.790 166 A HN 0.572 nan 8.150 nan 0.000 0.478 167 C N -2.818 116.437 119.300 -0.075 0.000 2.426 167 C HA 0.532 4.988 4.460 -0.007 0.000 0.436 167 C C 2.881 177.950 174.990 0.131 0.000 1.380 167 C CA 0.828 59.744 59.018 -0.170 0.000 2.446 167 C CB -0.419 26.830 27.740 -0.818 0.000 2.794 167 C HN 0.627 nan 8.230 nan 0.000 0.559 168 A N 0.115 122.988 122.820 0.088 0.000 2.067 168 A HA 0.383 4.699 4.320 -0.007 0.000 0.217 168 A C 2.154 180.031 177.584 0.489 0.000 1.156 168 A CA 1.602 53.791 52.037 0.253 0.000 0.683 168 A CB -0.552 18.397 19.000 -0.085 0.000 0.808 168 A HN 0.697 nan 8.150 nan 0.000 0.455 169 A N 0.440 123.469 122.820 0.349 0.000 1.935 169 A HA 0.165 4.481 4.320 -0.007 0.000 0.214 169 A C 0.129 177.776 177.584 0.106 0.000 1.178 169 A CA 1.147 53.321 52.037 0.229 0.000 0.640 169 A CB -1.277 17.831 19.000 0.181 0.000 0.825 169 A HN 0.398 nan 8.150 nan 0.000 0.447 170 P HA -0.128 nan 4.420 nan 0.000 0.215 170 P C -1.479 175.754 177.300 -0.112 0.000 1.157 170 P CA 1.759 64.924 63.100 0.109 0.000 0.874 170 P CB -0.863 31.043 31.700 0.343 0.000 0.790 171 P HA -0.073 nan 4.420 nan 0.000 0.228 171 P C 1.084 178.203 177.300 -0.303 0.000 1.151 171 P CA 1.069 63.817 63.100 -0.587 0.000 0.770 171 P CB -0.455 30.504 31.700 -1.234 0.000 0.786 172 L N -2.314 118.829 121.223 -0.133 0.000 2.307 172 L HA -0.016 4.320 4.340 -0.007 0.000 0.211 172 L C 1.948 178.780 176.870 -0.063 0.000 1.099 172 L CA 0.807 55.611 54.840 -0.060 0.000 0.816 172 L CB -0.277 41.720 42.059 -0.104 0.000 0.952 172 L HN -0.122 nan 8.230 nan 0.000 0.455 173 V N -1.398 118.488 119.914 -0.047 0.000 2.788 173 V HA 0.284 4.400 4.120 -0.007 0.000 0.241 173 V C 1.517 177.608 176.094 -0.006 0.000 1.083 173 V CA 1.231 63.518 62.300 -0.023 0.000 1.103 173 V CB 0.435 32.254 31.823 -0.007 0.000 0.800 173 V HN 0.478 nan 8.190 nan 0.000 0.476 174 G N -2.344 106.466 108.800 0.017 0.000 4.589 174 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.218 174 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.218 174 G C -0.782 174.199 174.900 0.135 0.000 0.678 174 G CA -0.419 44.709 45.100 0.046 0.000 0.859 174 G HN 0.200 nan 8.290 nan 0.000 0.650 175 W N 2.471 123.694 121.300 -0.128 0.000 2.336 175 W HA 0.716 5.372 4.660 -0.007 0.000 0.315 175 W C 0.435 176.735 176.519 -0.364 0.000 1.016 175 W CA -0.330 56.940 57.345 -0.125 0.000 1.318 175 W CB 0.699 30.149 29.460 -0.016 0.000 1.247 175 W HN 0.584 nan 8.180 nan 0.000 0.414 176 S N 3.059 118.619 115.700 -0.234 0.000 3.918 176 S HA -0.167 4.299 4.470 -0.007 0.000 0.653 176 S C -0.581 173.757 174.600 -0.437 0.000 1.661 176 S CA 1.112 59.015 58.200 -0.495 0.000 1.805 176 S CB -0.406 62.097 63.200 -1.162 0.000 0.331 176 S HN 0.909 nan 8.310 nan 0.000 1.611 177 R N 0.169 120.391 120.500 -0.464 0.000 2.643 177 R HA 0.632 4.968 4.340 -0.007 0.000 0.269 177 R C -1.886 174.194 176.300 -0.366 0.000 1.037 177 R CA -1.013 54.866 56.100 -0.368 0.000 0.894 177 R CB 0.295 30.475 30.300 -0.201 0.000 1.238 177 R HN 0.446 nan 8.270 nan 0.000 0.459 178 Y N 1.802 122.041 120.300 -0.101 0.000 2.335 178 Y HA 0.475 5.021 4.550 -0.007 0.000 0.331 178 Y C 0.397 176.294 175.900 -0.006 0.000 1.094 178 Y CA -0.458 57.611 58.100 -0.051 0.000 1.253 178 Y CB 1.001 39.453 38.460 -0.014 0.000 1.203 178 Y HN 0.488 nan 8.280 nan 0.000 0.508 179 I N 6.439 127.121 120.570 0.186 0.000 2.619 179 I HA 0.402 4.568 4.170 -0.007 0.000 0.292 179 I C -2.536 173.672 176.117 0.152 0.000 1.100 179 I CA -2.927 58.468 61.300 0.158 0.000 1.043 179 I CB 2.555 40.638 38.000 0.137 0.000 1.239 179 I HN 0.365 nan 8.210 nan 0.000 0.420 180 P HA 0.023 nan 4.420 nan 0.000 0.262 180 P C -1.205 176.173 177.300 0.129 0.000 1.182 180 P CA 0.439 63.613 63.100 0.123 0.000 0.761 180 P CB 0.410 32.133 31.700 0.039 0.000 0.795 181 E N 1.470 121.815 120.200 0.241 0.000 2.235 181 E HA 0.456 4.802 4.350 -0.007 0.000 0.265 181 E C 1.041 177.804 176.600 0.273 0.000 0.940 181 E CA -0.694 55.875 56.400 0.282 0.000 0.819 181 E CB 1.394 31.375 29.700 0.468 0.000 1.206 181 E HN 0.612 nan 8.360 nan 0.000 0.409 182 G N 1.997 110.971 108.800 0.290 0.000 2.629 182 G HA2 -0.391 3.565 3.960 -0.007 0.000 0.313 182 G HA3 -0.391 3.565 3.960 -0.007 0.000 0.313 182 G C 0.662 175.636 174.900 0.123 0.000 1.217 182 G CA 0.740 45.980 45.100 0.233 0.000 0.994 182 G HN 0.595 nan 8.290 nan 0.000 0.549 183 M N 1.748 121.361 119.600 0.022 0.000 2.704 183 M HA 0.130 4.606 4.480 -0.007 0.000 0.215 183 M C 0.712 177.033 176.300 0.035 0.000 1.156 183 M CA 0.972 56.221 55.300 -0.084 0.000 1.002 183 M CB -0.194 32.161 32.600 -0.409 0.000 1.781 183 M HN 0.462 nan 8.290 nan 0.000 0.486 184 Q N -1.767 118.091 119.800 0.097 0.000 2.451 184 Q HA -0.248 4.088 4.340 -0.007 0.000 0.305 184 Q C 0.526 176.656 176.000 0.216 0.000 1.345 184 Q CA 0.642 56.529 55.803 0.141 0.000 0.854 184 Q CB -2.656 26.096 28.738 0.023 0.000 1.162 184 Q HN 0.674 nan 8.270 nan 0.000 0.440 185 C N -0.853 118.599 119.300 0.255 0.000 3.545 185 C HA 0.179 4.635 4.460 -0.007 0.000 0.368 185 C C 1.049 176.233 174.990 0.323 0.000 1.400 185 C CA 0.680 59.805 59.018 0.178 0.000 1.848 185 C CB 0.541 28.385 27.740 0.173 0.000 2.576 185 C HN 0.679 nan 8.230 nan 0.000 0.683 186 S N -0.896 115.076 115.700 0.454 0.000 2.566 186 S HA 0.730 5.196 4.470 -0.007 0.000 0.298 186 S C -0.945 173.889 174.600 0.390 0.000 1.083 186 S CA -0.505 57.899 58.200 0.340 0.000 0.978 186 S CB 1.229 64.471 63.200 0.070 0.000 1.073 186 S HN 0.327 nan 8.310 nan 0.000 0.491 187 c N 1.237 120.018 118.600 0.302 0.000 2.493 187 c HA 1.016 5.581 4.570 -0.007 0.000 0.326 187 c C 0.836 175.080 174.090 0.256 0.000 1.200 187 c CA 0.041 56.508 56.329 0.230 0.000 1.739 187 c CB 0.883 43.449 42.510 0.092 0.000 2.300 187 c HN 1.241 nan 8.230 nan 0.000 0.500 188 G N 1.540 110.555 108.800 0.357 0.000 2.682 188 G HA2 0.628 4.583 3.960 -0.007 0.000 0.290 188 G HA3 0.628 4.583 3.960 -0.007 0.000 0.290 188 G C -1.256 173.780 174.900 0.227 0.000 1.425 188 G CA -0.643 44.712 45.100 0.425 0.000 0.807 188 G HN 0.528 nan 8.290 nan 0.000 0.482 189 I N 0.793 121.335 120.570 -0.046 0.000 2.880 189 I HA 0.003 4.169 4.170 -0.007 0.000 0.296 189 I C 0.564 176.180 176.117 -0.836 0.000 1.220 189 I CA -0.012 60.985 61.300 -0.505 0.000 1.435 189 I CB 0.741 38.521 38.000 -0.366 0.000 1.339 189 I HN 0.362 nan 8.210 nan 0.000 0.583 190 D N 5.637 125.754 120.400 -0.471 0.000 2.482 190 D HA -0.050 4.586 4.640 -0.007 0.000 0.244 190 D C 0.515 176.678 176.300 -0.228 0.000 1.242 190 D CA 0.453 54.325 54.000 -0.214 0.000 1.097 190 D CB -0.036 40.683 40.800 -0.135 0.000 1.109 190 D HN 0.338 nan 8.370 nan 0.000 0.510 191 Y N 1.212 121.472 120.300 -0.067 0.000 2.420 191 Y HA -0.062 4.484 4.550 -0.007 0.000 0.292 191 Y C 1.508 177.291 175.900 -0.196 0.000 1.119 191 Y CA 0.377 58.340 58.100 -0.228 0.000 1.229 191 Y CB -0.735 37.445 38.460 -0.468 0.000 1.026 191 Y HN 0.387 nan 8.280 nan 0.000 0.554 192 Y N 0.709 121.073 120.300 0.105 0.000 2.224 192 Y HA -0.104 4.442 4.550 -0.006 0.000 0.289 192 Y C 1.420 177.213 175.900 -0.179 0.000 1.146 192 Y CA 0.902 58.938 58.100 -0.105 0.000 1.182 192 Y CB -0.789 37.503 38.460 -0.280 0.000 0.983 192 Y HN 0.012 nan 8.280 nan 0.000 0.524 193 T N -3.869 110.731 114.554 0.076 0.000 2.924 193 T HA 0.380 4.726 4.350 -0.007 0.000 0.291 193 T C -2.471 172.315 174.700 0.143 0.000 1.045 193 T CA -2.368 59.781 62.100 0.082 0.000 1.015 193 T CB 2.572 71.499 68.868 0.099 0.000 1.103 193 T HN -0.297 nan 8.240 nan 0.000 0.496 194 P HA 0.083 nan 4.420 nan 0.000 0.226 194 P C 0.374 177.792 177.300 0.196 0.000 1.161 194 P CA 0.230 63.429 63.100 0.164 0.000 0.804 194 P CB -0.300 31.467 31.700 0.111 0.000 0.829 195 H N 1.076 120.186 119.070 0.066 0.000 2.099 195 H HA -0.177 4.375 4.556 -0.007 0.000 0.310 195 H C 0.855 176.218 175.328 0.058 0.000 0.858 195 H CA -0.156 55.924 56.048 0.053 0.000 1.024 195 H CB -0.248 29.540 29.762 0.044 0.000 1.578 195 H HN 0.151 nan 8.280 nan 0.000 0.302 196 E N 2.843 123.015 120.200 -0.047 0.000 2.208 196 E HA -0.247 4.099 4.350 -0.007 0.000 0.202 196 E C 1.579 178.127 176.600 -0.086 0.000 1.014 196 E CA 1.822 58.197 56.400 -0.042 0.000 0.819 196 E CB 0.006 29.680 29.700 -0.045 0.000 0.735 196 E HN 0.790 nan 8.360 nan 0.000 0.469 197 E N -0.856 119.181 120.200 -0.272 0.000 2.204 197 E HA -0.130 4.216 4.350 -0.007 0.000 0.195 197 E C 1.656 178.246 176.600 -0.017 0.000 0.990 197 E CA 1.607 57.877 56.400 -0.216 0.000 0.821 197 E CB 0.037 29.494 29.700 -0.406 0.000 0.750 197 E HN 0.317 nan 8.360 nan 0.000 0.477 198 T N -3.406 111.215 114.554 0.113 0.000 3.058 198 T HA 0.063 4.409 4.350 -0.007 0.000 0.278 198 T C 0.359 175.212 174.700 0.255 0.000 0.974 198 T CA -0.437 61.786 62.100 0.205 0.000 0.893 198 T CB -0.138 68.875 68.868 0.242 0.000 1.138 198 T HN 0.079 nan 8.240 nan 0.000 0.529 199 N N 2.583 121.407 118.700 0.207 0.000 2.691 199 N HA -0.206 4.530 4.740 -0.007 0.000 0.277 199 N C -0.187 175.490 175.510 0.278 0.000 1.029 199 N CA 0.612 53.802 53.050 0.233 0.000 0.798 199 N CB -0.631 37.990 38.487 0.223 0.000 0.922 199 N HN 0.739 nan 8.380 nan 0.000 0.562 200 N N 0.124 118.928 118.700 0.173 0.000 2.521 200 N HA -0.080 4.656 4.740 -0.007 0.000 0.188 200 N C 1.290 176.834 175.510 0.057 0.000 1.146 200 N CA 0.210 53.288 53.050 0.047 0.000 0.893 200 N CB 0.198 38.650 38.487 -0.060 0.000 0.975 200 N HN 0.530 nan 8.380 nan 0.000 0.451 201 E N 0.748 121.061 120.200 0.188 0.000 2.158 201 E HA -0.112 4.234 4.350 -0.007 0.000 0.191 201 E C 1.347 178.094 176.600 0.245 0.000 0.982 201 E CA 1.092 57.679 56.400 0.312 0.000 0.823 201 E CB 0.136 30.040 29.700 0.341 0.000 0.766 201 E HN 0.533 nan 8.360 nan 0.000 0.468 202 S N -0.514 115.350 115.700 0.272 0.000 2.478 202 S HA -0.052 4.414 4.470 -0.007 0.000 0.222 202 S C 1.725 176.504 174.600 0.298 0.000 1.008 202 S CA -0.110 58.289 58.200 0.331 0.000 0.928 202 S CB -0.303 63.153 63.200 0.426 0.000 0.781 202 S HN 0.338 nan 8.310 nan 0.000 0.518 203 F N 2.698 122.594 119.950 -0.090 0.000 2.187 203 F HA 0.133 4.656 4.527 -0.006 0.000 0.295 203 F C 2.022 177.671 175.800 -0.251 0.000 1.091 203 F CA 0.929 58.568 58.000 -0.602 0.000 1.308 203 F CB -0.276 38.061 39.000 -1.105 0.000 1.030 203 F HN 0.058 nan 8.300 nan 0.000 0.487 204 V N 1.062 120.873 119.914 -0.171 0.000 2.427 204 V HA -0.291 3.825 4.120 -0.007 0.000 0.248 204 V C 2.353 178.304 176.094 -0.238 0.000 1.051 204 V CA 1.940 64.041 62.300 -0.332 0.000 1.048 204 V CB -0.669 30.511 31.823 -1.072 0.000 0.666 204 V HN 0.373 nan 8.190 nan 0.000 0.456 205 I N -0.892 119.600 120.570 -0.130 0.000 2.614 205 I HA -0.219 3.947 4.170 -0.007 0.000 0.258 205 I C 2.297 178.493 176.117 0.132 0.000 1.189 205 I CA 1.681 63.043 61.300 0.103 0.000 1.462 205 I CB -0.328 37.795 38.000 0.205 0.000 1.092 205 I HN 0.466 nan 8.210 nan 0.000 0.442 206 Y N 1.146 121.390 120.300 -0.092 0.000 2.230 206 Y HA -0.126 4.421 4.550 -0.006 0.000 0.294 206 Y C 2.540 178.349 175.900 -0.152 0.000 1.120 206 Y CA 1.235 59.269 58.100 -0.111 0.000 1.129 206 Y CB -0.164 38.192 38.460 -0.174 0.000 1.040 206 Y HN -0.037 nan 8.280 nan 0.000 0.519 207 M N -0.596 118.572 119.600 -0.721 0.000 2.108 207 M HA -0.205 4.271 4.480 -0.007 0.000 0.261 207 M C 1.578 177.801 176.300 -0.129 0.000 1.066 207 M CA 1.995 56.941 55.300 -0.589 0.000 1.107 207 M CB -0.424 31.906 32.600 -0.450 0.000 1.356 207 M HN 0.430 nan 8.290 nan 0.000 0.406 208 F N -0.301 119.569 119.950 -0.134 0.000 2.365 208 F HA -0.169 4.354 4.527 -0.007 0.000 0.300 208 F C 2.149 177.983 175.800 0.057 0.000 1.090 208 F CA 1.130 59.181 58.000 0.086 0.000 1.408 208 F CB -0.088 39.016 39.000 0.173 0.000 1.060 208 F HN 0.200 nan 8.300 nan 0.000 0.534 209 V N -4.282 115.676 119.914 0.074 0.000 2.581 209 V HA 0.005 4.121 4.120 -0.007 0.000 0.240 209 V C 1.622 177.639 176.094 -0.129 0.000 1.054 209 V CA 0.802 63.094 62.300 -0.013 0.000 1.076 209 V CB -0.671 31.169 31.823 0.028 0.000 0.748 209 V HN -0.018 nan 8.190 nan 0.000 0.474 210 V N 0.611 120.360 119.914 -0.276 0.000 3.306 210 V HA 0.132 4.248 4.120 -0.007 0.000 0.264 210 V C 1.745 177.520 176.094 -0.533 0.000 1.149 210 V CA 1.425 63.493 62.300 -0.387 0.000 1.143 210 V CB -1.144 30.372 31.823 -0.511 0.000 0.767 210 V HN 0.718 nan 8.190 nan 0.000 0.476 211 H N -2.638 116.313 119.070 -0.200 0.000 2.885 211 H HA 0.303 4.855 4.556 -0.007 0.000 0.254 211 H C 0.683 175.869 175.328 -0.237 0.000 1.185 211 H CA -0.002 55.931 56.048 -0.192 0.000 1.029 211 H CB 1.243 30.908 29.762 -0.162 0.000 1.743 211 H HN 0.447 nan 8.280 nan 0.000 0.632 212 F N -0.018 119.730 119.950 -0.337 0.000 1.837 212 F HA 0.182 4.706 4.527 -0.006 0.000 0.229 212 F C 1.464 177.098 175.800 -0.277 0.000 1.246 212 F CA -0.077 57.715 58.000 -0.346 0.000 1.302 212 F CB -0.556 38.178 39.000 -0.444 0.000 1.918 212 F HN -0.107 nan 8.300 nan 0.000 0.224 213 I N 1.760 122.054 120.570 -0.460 0.000 2.069 213 I HA -0.355 3.811 4.170 -0.007 0.000 0.237 213 I C 2.279 178.200 176.117 -0.327 0.000 1.053 213 I CA 2.525 63.542 61.300 -0.473 0.000 1.311 213 I CB -0.649 37.206 38.000 -0.242 0.000 1.030 213 I HN 0.231 nan 8.210 nan 0.000 0.398 214 I N 0.436 120.870 120.570 -0.226 0.000 2.099 214 I HA -0.219 3.947 4.170 -0.007 0.000 0.239 214 I C -0.415 175.564 176.117 -0.230 0.000 1.066 214 I CA 1.688 62.884 61.300 -0.173 0.000 1.324 214 I CB -1.934 36.013 38.000 -0.088 0.000 1.037 214 I HN 0.139 nan 8.210 nan 0.000 0.401 215 P HA -0.190 nan 4.420 nan 0.000 0.218 215 P C 1.804 178.816 177.300 -0.481 0.000 1.146 215 P CA 1.527 64.348 63.100 -0.464 0.000 0.820 215 P CB 0.009 31.137 31.700 -0.953 0.000 0.778 216 L N -1.688 119.220 121.223 -0.525 0.000 2.084 216 L HA -0.056 4.280 4.340 -0.007 0.000 0.202 216 L C 2.360 178.653 176.870 -0.962 0.000 1.074 216 L CA 1.081 55.450 54.840 -0.784 0.000 0.757 216 L CB -0.740 40.938 42.059 -0.635 0.000 0.918 216 L HN -0.109 nan 8.230 nan 0.000 0.444 217 I N -0.609 119.735 120.570 -0.377 0.000 2.335 217 I HA -0.275 3.891 4.170 -0.007 0.000 0.251 217 I C 2.424 178.503 176.117 -0.063 0.000 1.129 217 I CA 0.944 62.231 61.300 -0.023 0.000 1.402 217 I CB -0.365 37.616 38.000 -0.031 0.000 1.069 217 I HN 0.065 nan 8.210 nan 0.000 0.424 218 V N 1.002 120.817 119.914 -0.165 0.000 2.358 218 V HA -0.229 3.887 4.120 -0.007 0.000 0.246 218 V C 2.221 178.258 176.094 -0.094 0.000 1.047 218 V CA 1.706 63.955 62.300 -0.086 0.000 1.035 218 V CB -0.263 31.514 31.823 -0.075 0.000 0.658 218 V HN 0.357 nan 8.190 nan 0.000 0.452 219 I N -1.230 119.174 120.570 -0.277 0.000 2.830 219 I HA -0.145 4.021 4.170 -0.007 0.000 0.263 219 I C 1.949 178.004 176.117 -0.103 0.000 1.230 219 I CA 1.351 62.493 61.300 -0.264 0.000 1.480 219 I CB -0.178 37.543 38.000 -0.465 0.000 1.095 219 I HN 0.265 nan 8.210 nan 0.000 0.455 220 F N -0.780 119.209 119.950 0.065 0.000 2.148 220 F HA -0.086 4.436 4.527 -0.007 0.000 0.285 220 F C 2.183 178.161 175.800 0.296 0.000 1.092 220 F CA 0.343 58.437 58.000 0.156 0.000 1.218 220 F CB -0.497 38.565 39.000 0.103 0.000 1.059 220 F HN -0.146 nan 8.300 nan 0.000 0.490 221 F N 0.635 120.724 119.950 0.232 0.000 2.202 221 F HA -0.234 4.291 4.527 -0.002 0.000 0.301 221 F C 2.617 178.459 175.800 0.070 0.000 1.082 221 F CA 0.539 58.610 58.000 0.118 0.000 1.313 221 F CB -0.898 38.128 39.000 0.043 0.000 1.024 221 F HN 0.133 nan 8.300 nan 0.000 0.495 222 C N -0.821 118.582 119.300 0.172 0.000 2.435 222 C HA -0.207 4.249 4.460 -0.007 0.000 0.279 222 C C 2.703 177.801 174.990 0.181 0.000 1.321 222 C CA 1.013 60.061 59.018 0.051 0.000 1.752 222 C CB -1.568 26.188 27.740 0.027 0.000 1.959 222 C HN 0.579 nan 8.230 nan 0.000 0.500 223 Y N 1.119 121.482 120.300 0.105 0.000 2.397 223 Y HA 0.242 4.791 4.550 -0.002 0.000 0.292 223 Y C 2.244 178.188 175.900 0.074 0.000 1.115 223 Y CA 1.579 59.745 58.100 0.109 0.000 1.208 223 Y CB -0.684 37.863 38.460 0.145 0.000 1.046 223 Y HN 0.209 nan 8.280 nan 0.000 0.552 224 G N 0.028 108.875 108.800 0.078 0.000 2.422 224 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.218 224 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.218 224 G C 0.830 175.601 174.900 -0.215 0.000 1.140 224 G CA 0.202 45.239 45.100 -0.105 0.000 0.775 224 G HN 0.458 nan 8.290 nan 0.000 0.545 225 Q N 0.494 120.190 119.800 -0.173 0.000 3.247 225 Q HA 0.525 4.861 4.340 -0.007 0.000 0.326 225 Q C -0.598 175.403 176.000 0.000 0.000 1.402 225 Q CA -0.023 55.721 55.803 -0.099 0.000 0.994 225 Q CB -0.018 28.700 28.738 -0.033 0.000 1.647 225 Q HN 0.342 nan 8.270 nan 0.000 0.523 244 Q N 1.594 121.381 119.800 -0.021 0.000 2.500 244 Q HA 0.115 4.451 4.340 -0.007 0.000 0.213 244 Q C 1.508 177.496 176.000 -0.019 0.000 0.974 244 Q CA 0.889 56.678 55.803 -0.024 0.000 0.918 244 Q CB -0.086 28.639 28.738 -0.022 0.000 0.980 244 Q HN 0.557 nan 8.270 nan 0.000 0.505 245 K N -1.059 119.333 120.400 -0.013 0.000 2.380 245 K HA 0.298 4.614 4.320 -0.007 0.000 0.198 245 K C 1.415 178.013 176.600 -0.003 0.000 1.070 245 K CA 0.654 56.936 56.287 -0.008 0.000 1.040 245 K CB 0.414 32.911 32.500 -0.005 0.000 0.903 245 K HN 0.054 nan 8.250 nan 0.000 0.549 246 A N 1.926 124.743 122.820 -0.005 0.000 2.072 246 A HA -0.033 4.283 4.320 -0.007 0.000 0.216 246 A C 1.669 179.255 177.584 0.003 0.000 1.156 246 A CA 0.676 52.713 52.037 0.000 0.000 0.701 246 A CB -0.074 18.924 19.000 -0.002 0.000 0.816 246 A HN 0.090 nan 8.150 nan 0.000 0.458 247 E N 0.079 120.275 120.200 -0.006 0.000 2.409 247 E HA -0.143 4.203 4.350 -0.007 0.000 0.198 247 E C 1.610 178.215 176.600 0.008 0.000 1.024 247 E CA 0.946 57.343 56.400 -0.007 0.000 0.861 247 E CB -0.039 29.646 29.700 -0.025 0.000 0.788 247 E HN 0.571 nan 8.360 nan 0.000 0.521 248 K N 1.138 121.545 120.400 0.011 0.000 2.155 248 K HA -0.082 4.234 4.320 -0.007 0.000 0.203 248 K C 1.630 178.250 176.600 0.034 0.000 1.052 248 K CA 0.913 57.212 56.287 0.021 0.000 0.948 248 K CB 0.268 32.778 32.500 0.016 0.000 0.728 248 K HN -0.129 nan 8.250 nan 0.000 0.448 249 E N -0.360 119.860 120.200 0.033 0.000 2.318 249 E HA 0.009 4.355 4.350 -0.007 0.000 0.193 249 E C 1.714 178.345 176.600 0.052 0.000 0.998 249 E CA 0.465 56.891 56.400 0.043 0.000 0.859 249 E CB 0.251 29.975 29.700 0.040 0.000 0.812 249 E HN 0.085 nan 8.360 nan 0.000 0.492 250 V N 0.953 120.893 119.914 0.044 0.000 2.719 250 V HA -0.126 3.990 4.120 -0.007 0.000 0.252 250 V C 2.125 178.249 176.094 0.050 0.000 1.065 250 V CA 1.615 63.944 62.300 0.048 0.000 1.086 250 V CB -0.382 31.461 31.823 0.034 0.000 0.700 250 V HN 0.224 nan 8.190 nan 0.000 0.467 251 T N -0.262 114.322 114.554 0.051 0.000 2.698 251 T HA -0.118 4.228 4.350 -0.007 0.000 0.260 251 T C 2.063 176.813 174.700 0.083 0.000 1.044 251 T CA 1.094 63.236 62.100 0.069 0.000 1.149 251 T CB -0.220 68.688 68.868 0.067 0.000 0.864 251 T HN 0.321 nan 8.240 nan 0.000 0.419 252 R N 0.446 120.992 120.500 0.078 0.000 2.211 252 R HA -0.061 4.275 4.340 -0.007 0.000 0.240 252 R C 2.405 178.753 176.300 0.080 0.000 1.144 252 R CA 1.168 57.318 56.100 0.083 0.000 0.992 252 R CB -0.344 29.998 30.300 0.071 0.000 0.869 252 R HN 0.425 nan 8.270 nan 0.000 0.462 253 M N 0.037 119.682 119.600 0.075 0.000 2.115 253 M HA -0.136 4.340 4.480 -0.007 0.000 0.261 253 M C 2.064 178.403 176.300 0.065 0.000 1.079 253 M CA 1.487 56.831 55.300 0.075 0.000 1.143 253 M CB 0.059 32.703 32.600 0.074 0.000 1.332 253 M HN -0.047 nan 8.290 nan 0.000 0.421 254 V N 1.509 121.455 119.914 0.053 0.000 2.317 254 V HA -0.339 3.777 4.120 -0.007 0.000 0.251 254 V C 2.442 178.567 176.094 0.052 0.000 1.065 254 V CA 1.618 63.944 62.300 0.043 0.000 1.049 254 V CB -0.921 30.930 31.823 0.046 0.000 0.651 254 V HN 0.491 nan 8.190 nan 0.000 0.450 255 I N -0.653 119.960 120.570 0.072 0.000 2.163 255 I HA -0.223 3.943 4.170 -0.007 0.000 0.243 255 I C 2.337 178.483 176.117 0.048 0.000 1.085 255 I CA 1.828 63.161 61.300 0.055 0.000 1.347 255 I CB -1.074 36.988 38.000 0.105 0.000 1.044 255 I HN 0.249 nan 8.210 nan 0.000 0.408 256 I N 0.243 120.857 120.570 0.074 0.000 2.226 256 I HA -0.276 3.890 4.170 -0.007 0.000 0.245 256 I C 2.691 178.881 176.117 0.122 0.000 1.100 256 I CA 1.426 62.779 61.300 0.089 0.000 1.374 256 I CB -0.407 37.650 38.000 0.096 0.000 1.057 256 I HN 0.129 nan 8.210 nan 0.000 0.413 257 M N -1.097 118.581 119.600 0.130 0.000 2.106 257 M HA -0.240 4.236 4.480 -0.007 0.000 0.259 257 M C 2.330 178.758 176.300 0.214 0.000 1.068 257 M CA 1.504 56.922 55.300 0.196 0.000 1.100 257 M CB -0.553 32.105 32.600 0.096 0.000 1.351 257 M HN 0.087 nan 8.290 nan 0.000 0.404 258 V N 0.671 120.645 119.914 0.101 0.000 2.343 258 V HA -0.248 3.868 4.120 -0.007 0.000 0.247 258 V C 2.154 178.335 176.094 0.145 0.000 1.051 258 V CA 1.742 64.080 62.300 0.064 0.000 1.036 258 V CB -0.472 31.331 31.823 -0.033 0.000 0.654 258 V HN 0.426 nan 8.190 nan 0.000 0.451 259 I N 0.474 121.107 120.570 0.105 0.000 2.315 259 I HA -0.193 3.973 4.170 -0.007 0.000 0.248 259 I C 2.569 178.734 176.117 0.080 0.000 1.117 259 I CA 1.448 62.804 61.300 0.094 0.000 1.404 259 I CB -0.574 37.460 38.000 0.056 0.000 1.071 259 I HN 0.266 nan 8.210 nan 0.000 0.419 260 A N 0.278 123.128 122.820 0.050 0.000 2.015 260 A HA -0.194 4.122 4.320 -0.007 0.000 0.219 260 A C 2.191 179.568 177.584 -0.345 0.000 1.163 260 A CA 1.058 52.984 52.037 -0.184 0.000 0.646 260 A CB -0.794 18.061 19.000 -0.241 0.000 0.806 260 A HN 0.478 nan 8.150 nan 0.000 0.448 261 F N 0.320 120.196 119.950 -0.123 0.000 2.163 261 F HA -0.025 4.498 4.527 -0.007 0.000 0.297 261 F C 1.782 177.670 175.800 0.147 0.000 1.094 261 F CA 1.417 59.477 58.000 0.099 0.000 1.290 261 F CB -0.143 39.005 39.000 0.246 0.000 1.017 261 F HN 0.119 nan 8.300 nan 0.000 0.483 262 L N 0.168 121.593 121.223 0.337 0.000 2.191 262 L HA -0.221 4.115 4.340 -0.007 0.000 0.212 262 L C 2.245 179.174 176.870 0.097 0.000 1.103 262 L CA 1.116 56.110 54.840 0.258 0.000 0.769 262 L CB -0.570 41.640 42.059 0.252 0.000 0.908 262 L HN 0.234 nan 8.230 nan 0.000 0.438 263 I N -1.701 118.879 120.570 0.017 0.000 2.617 263 I HA -0.241 3.925 4.170 -0.007 0.000 0.256 263 I C 2.330 178.480 176.117 0.056 0.000 1.167 263 I CA 0.557 61.878 61.300 0.036 0.000 1.469 263 I CB -0.242 37.775 38.000 0.029 0.000 1.098 263 I HN 0.338 nan 8.210 nan 0.000 0.436 264 C N -0.334 118.775 119.300 -0.318 0.000 2.505 264 C HA -0.070 4.386 4.460 -0.007 0.000 0.279 264 C C 2.319 176.852 174.990 -0.762 0.000 1.316 264 C CA 0.226 58.790 59.018 -0.755 0.000 1.720 264 C CB -0.962 26.047 27.740 -1.218 0.000 2.050 264 C HN 0.636 nan 8.230 nan 0.000 0.493 265 W N -0.592 120.525 121.300 -0.305 0.000 2.872 265 W HA 0.248 4.904 4.660 -0.007 0.000 0.266 265 W C 1.927 178.391 176.519 -0.093 0.000 1.276 265 W CA -0.385 56.805 57.345 -0.258 0.000 1.471 265 W CB -0.432 28.688 29.460 -0.568 0.000 1.071 265 W HN 0.057 nan 8.180 nan 0.000 0.619 266 L N 0.879 122.187 121.223 0.142 0.000 2.072 266 L HA -0.021 4.315 4.340 -0.007 0.000 0.205 266 L C -0.460 176.458 176.870 0.079 0.000 1.079 266 L CA 1.756 56.682 54.840 0.142 0.000 0.752 266 L CB -2.102 40.051 42.059 0.157 0.000 0.906 266 L HN -0.216 nan 8.230 nan 0.000 0.436 267 P HA -0.215 nan 4.420 nan 0.000 0.216 267 P C 1.367 178.673 177.300 0.009 0.000 1.150 267 P CA 1.323 64.432 63.100 0.016 0.000 0.837 267 P CB -0.057 31.655 31.700 0.020 0.000 0.786 268 Y N 0.633 120.895 120.300 -0.063 0.000 2.109 268 Y HA -0.085 4.461 4.550 -0.007 0.000 0.281 268 Y C 2.440 178.292 175.900 -0.080 0.000 1.113 268 Y CA 1.708 59.768 58.100 -0.066 0.000 1.098 268 Y CB -1.182 37.273 38.460 -0.008 0.000 0.996 268 Y HN -0.145 nan 8.280 nan 0.000 0.485 269 A N 0.460 123.224 122.820 -0.092 0.000 1.958 269 A HA -0.236 4.080 4.320 -0.007 0.000 0.221 269 A C 2.418 179.912 177.584 -0.149 0.000 1.178 269 A CA 2.153 53.993 52.037 -0.328 0.000 0.642 269 A CB -1.851 16.766 19.000 -0.638 0.000 0.816 269 A HN 0.698 nan 8.150 nan 0.000 0.453 270 G N -0.866 107.899 108.800 -0.058 0.000 2.404 270 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.215 270 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.215 270 G C 1.504 176.394 174.900 -0.016 0.000 1.174 270 G CA 1.183 46.309 45.100 0.043 0.000 0.780 270 G HN 0.353 nan 8.290 nan 0.000 0.537 271 V N 1.582 121.369 119.914 -0.211 0.000 2.407 271 V HA -0.102 4.014 4.120 -0.007 0.000 0.248 271 V C 3.299 179.146 176.094 -0.410 0.000 1.055 271 V CA 1.892 63.970 62.300 -0.370 0.000 1.049 271 V CB -0.727 30.714 31.823 -0.636 0.000 0.662 271 V HN 0.467 nan 8.190 nan 0.000 0.455 272 A N -0.940 121.510 122.820 -0.617 0.000 1.972 272 A HA -0.198 4.118 4.320 -0.007 0.000 0.219 272 A C 2.070 179.270 177.584 -0.641 0.000 1.169 272 A CA 1.818 53.264 52.037 -0.985 0.000 0.635 272 A CB -0.554 17.589 19.000 -1.428 0.000 0.810 272 A HN 0.541 nan 8.150 nan 0.000 0.446 273 F N -1.532 118.221 119.950 -0.327 0.000 2.219 273 F HA 0.004 4.527 4.527 -0.006 0.000 0.294 273 F C 2.035 177.715 175.800 -0.201 0.000 1.086 273 F CA 1.144 59.000 58.000 -0.241 0.000 1.330 273 F CB -0.398 38.606 39.000 0.006 0.000 1.047 273 F HN 0.368 nan 8.300 nan 0.000 0.495 274 Y N 0.869 121.050 120.300 -0.199 0.000 2.151 274 Y HA -0.284 4.261 4.550 -0.007 0.000 0.284 274 Y C 2.019 177.490 175.900 -0.715 0.000 1.166 274 Y CA 2.246 60.073 58.100 -0.454 0.000 1.163 274 Y CB -0.523 37.808 38.460 -0.216 0.000 0.974 274 Y HN 0.124 nan 8.280 nan 0.000 0.511 275 I N -0.909 119.496 120.570 -0.275 0.000 2.202 275 I HA -0.264 3.902 4.170 -0.007 0.000 0.242 275 I C 2.224 178.116 176.117 -0.375 0.000 1.091 275 I CA 1.290 62.366 61.300 -0.372 0.000 1.368 275 I CB -0.597 37.112 38.000 -0.484 0.000 1.058 275 I HN 0.285 nan 8.210 nan 0.000 0.410 276 F N 2.367 121.982 119.950 -0.560 0.000 2.120 276 F HA -0.292 4.231 4.527 -0.007 0.000 0.300 276 F C 2.682 178.207 175.800 -0.458 0.000 1.095 276 F CA 2.259 59.969 58.000 -0.483 0.000 1.249 276 F CB -0.940 37.709 39.000 -0.586 0.000 0.995 276 F HN 0.145 nan 8.300 nan 0.000 0.480 277 T N -2.056 111.967 114.554 -0.885 0.000 2.812 277 T HA -0.162 4.184 4.350 -0.007 0.000 0.264 277 T C 0.926 175.485 174.700 -0.235 0.000 1.042 277 T CA 1.413 63.107 62.100 -0.676 0.000 1.140 277 T CB -0.774 67.793 68.868 -0.503 0.000 0.870 277 T HN 0.329 nan 8.240 nan 0.000 0.445 278 H N 2.183 120.951 119.070 -0.504 0.000 2.595 278 H HA 0.426 4.977 4.556 -0.007 0.000 0.264 278 H C -0.140 175.096 175.328 -0.154 0.000 1.503 278 H CA -0.932 54.904 56.048 -0.353 0.000 1.142 278 H CB -1.082 28.373 29.762 -0.512 0.000 1.554 278 H HN 0.548 nan 8.280 nan 0.000 0.501 279 Q N 0.769 120.541 119.800 -0.047 0.000 2.337 279 Q HA 0.298 4.634 4.340 -0.007 0.000 0.255 279 Q C 0.604 176.675 176.000 0.119 0.000 1.205 279 Q CA 0.548 56.371 55.803 0.033 0.000 0.902 279 Q CB 0.336 29.053 28.738 -0.035 0.000 1.433 279 Q HN 0.898 nan 8.270 nan 0.000 0.471 280 G N 1.334 110.298 108.800 0.274 0.000 2.613 280 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.199 280 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.199 280 G C 0.369 175.409 174.900 0.234 0.000 0.991 280 G CA -0.018 45.227 45.100 0.242 0.000 0.756 280 G HN 0.540 nan 8.290 nan 0.000 0.515 281 S N -0.215 115.700 115.700 0.358 0.000 2.687 281 S HA 0.282 4.748 4.470 -0.007 0.000 0.248 281 S C 0.385 175.064 174.600 0.133 0.000 1.390 281 S CA 0.893 59.290 58.200 0.328 0.000 0.963 281 S CB 0.749 64.281 63.200 0.552 0.000 0.957 281 S HN 0.202 nan 8.310 nan 0.000 0.584 282 D N 1.008 121.474 120.400 0.109 0.000 3.058 282 D HA 0.242 4.877 4.640 -0.007 0.000 0.272 282 D C -0.385 175.887 176.300 -0.046 0.000 1.350 282 D CA -0.492 53.477 54.000 -0.052 0.000 0.863 282 D CB -0.809 39.979 40.800 -0.021 0.000 1.064 282 D HN 0.392 nan 8.370 nan 0.000 0.488 283 F N -1.079 118.905 119.950 0.057 0.000 2.380 283 F HA 0.694 5.217 4.527 -0.006 0.000 0.325 283 F C 1.017 176.879 175.800 0.104 0.000 1.136 283 F CA -1.063 56.910 58.000 -0.044 0.000 1.171 283 F CB 0.472 39.397 39.000 -0.125 0.000 1.230 283 F HN -0.105 nan 8.300 nan 0.000 0.554 284 G N 0.489 109.449 108.800 0.267 0.000 2.613 284 G HA2 0.519 4.475 3.960 -0.007 0.000 0.303 284 G HA3 0.519 4.475 3.960 -0.007 0.000 0.303 284 G C -2.431 172.699 174.900 0.383 0.000 1.312 284 G CA -1.757 43.498 45.100 0.259 0.000 1.036 284 G HN 0.448 nan 8.290 nan 0.000 0.513 285 P HA 0.017 nan 4.420 nan 0.000 0.216 285 P C 1.967 179.378 177.300 0.186 0.000 1.153 285 P CA 0.644 63.875 63.100 0.218 0.000 0.844 285 P CB 0.169 31.913 31.700 0.075 0.000 0.787 286 I N -1.816 118.830 120.570 0.127 0.000 2.335 286 I HA -0.262 3.904 4.170 -0.007 0.000 0.251 286 I C 2.195 178.404 176.117 0.153 0.000 1.129 286 I CA 1.095 62.437 61.300 0.070 0.000 1.402 286 I CB -0.697 37.321 38.000 0.029 0.000 1.069 286 I HN -0.113 nan 8.210 nan 0.000 0.424 287 F N 1.858 121.862 119.950 0.090 0.000 2.045 287 F HA -0.359 4.164 4.527 -0.007 0.000 0.297 287 F C 2.364 178.207 175.800 0.071 0.000 1.114 287 F CA 2.487 60.534 58.000 0.078 0.000 1.207 287 F CB -0.338 38.747 39.000 0.143 0.000 0.964 287 F HN 0.078 nan 8.300 nan 0.000 0.486 288 M N -0.435 119.130 119.600 -0.058 0.000 2.510 288 M HA 0.060 4.536 4.480 -0.007 0.000 0.256 288 M C 1.723 178.080 176.300 0.095 0.000 1.132 288 M CA 1.446 56.676 55.300 -0.116 0.000 1.105 288 M CB -0.863 31.785 32.600 0.080 0.000 1.375 288 M HN 0.055 nan 8.290 nan 0.000 0.477 289 T N 1.043 115.672 114.554 0.126 0.000 2.833 289 T HA -0.067 4.279 4.350 -0.007 0.000 0.269 289 T C 1.663 176.462 174.700 0.165 0.000 1.054 289 T CA 1.420 63.619 62.100 0.166 0.000 1.135 289 T CB -0.207 68.654 68.868 -0.013 0.000 0.869 289 T HN 0.279 nan 8.240 nan 0.000 0.466 290 I N 1.174 121.776 120.570 0.052 0.000 2.206 290 I HA 0.022 4.188 4.170 -0.007 0.000 0.239 290 I C -0.709 175.464 176.117 0.093 0.000 1.078 290 I CA 0.654 61.970 61.300 0.027 0.000 1.367 290 I CB -2.575 35.391 38.000 -0.057 0.000 1.078 290 I HN 0.128 nan 8.210 nan 0.000 0.413 291 P HA -0.050 nan 4.420 nan 0.000 0.218 291 P C 1.601 179.019 177.300 0.196 0.000 1.149 291 P CA 1.672 64.844 63.100 0.120 0.000 0.817 291 P CB 0.095 31.816 31.700 0.036 0.000 0.785 292 A N -1.787 121.178 122.820 0.242 0.000 1.898 292 A HA -0.073 4.243 4.320 -0.007 0.000 0.214 292 A C 1.902 179.465 177.584 -0.034 0.000 1.183 292 A CA 1.128 53.245 52.037 0.133 0.000 0.622 292 A CB -1.552 17.623 19.000 0.293 0.000 0.824 292 A HN 0.091 nan 8.150 nan 0.000 0.444 293 F N -1.906 118.068 119.950 0.040 0.000 2.416 293 F HA 0.054 4.577 4.527 -0.007 0.000 0.296 293 F C 1.860 177.762 175.800 0.171 0.000 1.099 293 F CA 0.847 58.906 58.000 0.098 0.000 1.427 293 F CB -0.151 38.931 39.000 0.137 0.000 1.079 293 F HN 0.358 nan 8.300 nan 0.000 0.536 294 F N 1.145 121.145 119.950 0.083 0.000 2.102 294 F HA -0.118 4.405 4.527 -0.007 0.000 0.298 294 F C 2.312 178.014 175.800 -0.163 0.000 1.105 294 F CA 1.259 59.252 58.000 -0.011 0.000 1.239 294 F CB -0.915 38.025 39.000 -0.100 0.000 0.991 294 F HN -0.112 nan 8.300 nan 0.000 0.474 295 A N 0.093 122.622 122.820 -0.485 0.000 2.139 295 A HA -0.244 4.072 4.320 -0.007 0.000 0.221 295 A C 2.108 179.201 177.584 -0.818 0.000 1.159 295 A CA 1.767 53.204 52.037 -0.999 0.000 0.662 295 A CB -0.870 17.372 19.000 -1.263 0.000 0.796 295 A HN 0.520 nan 8.150 nan 0.000 0.463 296 K N -0.484 119.632 120.400 -0.474 0.000 2.439 296 K HA -0.056 4.260 4.320 -0.007 0.000 0.197 296 K C 1.847 178.345 176.600 -0.169 0.000 1.041 296 K CA 1.252 57.368 56.287 -0.286 0.000 0.970 296 K CB -0.192 31.997 32.500 -0.518 0.000 0.773 296 K HN 0.719 nan 8.250 nan 0.000 0.479 297 T N -2.480 111.908 114.554 -0.276 0.000 3.113 297 T HA -0.051 4.295 4.350 -0.007 0.000 0.263 297 T C 1.879 176.612 174.700 0.055 0.000 1.143 297 T CA 1.037 63.057 62.100 -0.134 0.000 1.090 297 T CB -0.057 68.687 68.868 -0.208 0.000 0.922 297 T HN -0.038 nan 8.240 nan 0.000 0.521 298 S N 0.947 116.661 115.700 0.023 0.000 2.419 298 S HA 0.030 4.496 4.470 -0.007 0.000 0.235 298 S C 2.263 176.962 174.600 0.165 0.000 1.019 298 S CA 0.967 59.348 58.200 0.301 0.000 0.982 298 S CB -0.749 62.608 63.200 0.261 0.000 0.789 298 S HN 0.802 nan 8.310 nan 0.000 0.490 299 A N -0.231 122.679 122.820 0.149 0.000 2.119 299 A HA 0.174 4.490 4.320 -0.007 0.000 0.216 299 A C 1.845 179.457 177.584 0.048 0.000 1.152 299 A CA 1.064 53.154 52.037 0.088 0.000 0.708 299 A CB -0.035 19.057 19.000 0.154 0.000 0.805 299 A HN 0.457 nan 8.150 nan 0.000 0.460 300 V N -1.872 118.082 119.914 0.067 0.000 3.359 300 V HA -0.048 4.068 4.120 -0.007 0.000 0.245 300 V C 2.084 178.201 176.094 0.038 0.000 1.247 300 V CA 0.680 63.010 62.300 0.050 0.000 1.145 300 V CB -1.064 30.801 31.823 0.070 0.000 0.906 300 V HN 0.734 nan 8.190 nan 0.000 0.464 301 Y N 1.549 121.856 120.300 0.012 0.000 2.165 301 Y HA -0.196 4.349 4.550 -0.007 0.000 0.286 301 Y C 2.235 178.161 175.900 0.044 0.000 1.155 301 Y CA 2.091 60.202 58.100 0.019 0.000 1.164 301 Y CB -0.780 37.670 38.460 -0.017 0.000 0.978 301 Y HN 0.188 nan 8.280 nan 0.000 0.513 302 N N 1.608 119.798 118.700 -0.849 0.000 2.025 302 N HA -0.118 4.618 4.740 -0.007 0.000 0.194 302 N C -0.794 174.612 175.510 -0.173 0.000 1.044 302 N CA 2.060 54.764 53.050 -0.577 0.000 0.851 302 N CB -1.782 36.352 38.487 -0.588 0.000 1.036 302 N HN 0.385 nan 8.380 nan 0.000 0.422 303 P HA -0.011 nan 4.420 nan 0.000 0.236 303 P C 1.165 178.547 177.300 0.137 0.000 1.172 303 P CA 0.677 63.815 63.100 0.063 0.000 0.759 303 P CB 0.173 31.914 31.700 0.068 0.000 0.843 304 V N -0.544 119.433 119.914 0.104 0.000 2.795 304 V HA -0.042 4.074 4.120 -0.007 0.000 0.243 304 V C 2.546 178.729 176.094 0.148 0.000 1.069 304 V CA 0.753 63.130 62.300 0.129 0.000 1.089 304 V CB -0.596 31.302 31.823 0.124 0.000 0.756 304 V HN -0.013 nan 8.190 nan 0.000 0.471 305 I N -0.695 119.966 120.570 0.152 0.000 2.394 305 I HA -0.229 3.937 4.170 -0.007 0.000 0.251 305 I C 2.467 178.697 176.117 0.188 0.000 1.136 305 I CA 1.583 62.977 61.300 0.157 0.000 1.425 305 I CB -0.425 37.669 38.000 0.157 0.000 1.079 305 I HN 0.300 nan 8.210 nan 0.000 0.425 306 Y N 1.882 122.181 120.300 -0.000 0.000 2.070 306 Y HA -0.258 4.287 4.550 -0.007 0.000 0.280 306 Y C 2.453 178.400 175.900 0.078 0.000 1.148 306 Y CA 1.436 59.508 58.100 -0.046 0.000 1.125 306 Y CB -0.670 37.666 38.460 -0.207 0.000 0.975 306 Y HN 0.035 nan 8.280 nan 0.000 0.492 307 I N -0.935 119.755 120.570 0.200 0.000 2.163 307 I HA -0.405 3.761 4.170 -0.007 0.000 0.243 307 I C 2.410 178.588 176.117 0.101 0.000 1.085 307 I CA 1.607 62.994 61.300 0.145 0.000 1.347 307 I CB -0.442 37.631 38.000 0.122 0.000 1.044 307 I HN 0.226 nan 8.210 nan 0.000 0.408 308 M N 0.490 120.157 119.600 0.111 0.000 2.082 308 M HA -0.184 4.292 4.480 -0.007 0.000 0.258 308 M C 1.440 177.791 176.300 0.084 0.000 1.071 308 M CA 1.899 57.253 55.300 0.090 0.000 1.103 308 M CB -0.300 32.358 32.600 0.097 0.000 1.307 308 M HN 0.225 nan 8.290 nan 0.000 0.409 309 M N -1.249 118.415 119.600 0.105 0.000 3.136 309 M HA 0.370 4.846 4.480 -0.007 0.000 0.240 309 M C -0.639 175.725 176.300 0.106 0.000 1.138 309 M CA 0.058 55.414 55.300 0.093 0.000 0.866 309 M CB 0.196 32.849 32.600 0.088 0.000 1.340 309 M HN 0.182 nan 8.290 nan 0.000 0.539 310 N N 1.674 120.432 118.700 0.095 0.000 3.151 310 N HA 0.124 4.860 4.740 -0.007 0.000 0.219 310 N C -0.246 175.295 175.510 0.052 0.000 1.434 310 N CA -0.041 53.065 53.050 0.094 0.000 0.767 310 N CB 1.092 39.674 38.487 0.159 0.000 1.564 310 N HN 0.465 nan 8.380 nan 0.000 0.612 311 K N 0.614 121.032 120.400 0.030 0.000 2.173 311 K HA -0.244 4.072 4.320 -0.007 0.000 0.207 311 K C 1.726 178.312 176.600 -0.023 0.000 1.046 311 K CA 1.523 57.810 56.287 0.000 0.000 0.929 311 K CB 0.194 32.694 32.500 -0.001 0.000 0.720 311 K HN 0.569 nan 8.250 nan 0.000 0.453 312 Q N -0.021 119.776 119.800 -0.005 0.000 2.020 312 Q HA -0.198 4.138 4.340 -0.007 0.000 0.202 312 Q C 1.980 177.938 176.000 -0.069 0.000 0.982 312 Q CA 1.604 57.391 55.803 -0.028 0.000 0.838 312 Q CB -0.145 28.601 28.738 0.013 0.000 0.899 312 Q HN 0.334 nan 8.270 nan 0.000 0.423 313 F N 0.716 120.526 119.950 -0.234 0.000 2.128 313 F HA -0.089 4.434 4.527 -0.007 0.000 0.295 313 F C 2.642 178.261 175.800 -0.302 0.000 1.100 313 F CA 1.356 59.135 58.000 -0.368 0.000 1.260 313 F CB -0.070 38.486 39.000 -0.740 0.000 1.009 313 F HN -0.002 nan 8.300 nan 0.000 0.476 314 R N 0.365 120.769 120.500 -0.161 0.000 2.113 314 R HA -0.250 4.086 4.340 -0.007 0.000 0.244 314 R C 1.871 178.037 176.300 -0.224 0.000 1.142 314 R CA 2.308 58.307 56.100 -0.168 0.000 0.953 314 R CB -0.436 29.830 30.300 -0.057 0.000 0.860 314 R HN 0.285 nan 8.270 nan 0.000 0.438 315 N N -0.366 118.216 118.700 -0.197 0.000 2.171 315 N HA -0.105 4.631 4.740 -0.007 0.000 0.184 315 N C 1.692 177.044 175.510 -0.264 0.000 1.021 315 N CA 1.476 54.417 53.050 -0.183 0.000 0.854 315 N CB -0.402 38.001 38.487 -0.139 0.000 0.994 315 N HN 0.265 nan 8.380 nan 0.000 0.426 316 C N 0.414 119.474 119.300 -0.399 0.000 2.432 316 C HA 0.078 4.534 4.460 -0.007 0.000 0.280 316 C C 2.602 177.290 174.990 -0.503 0.000 1.353 316 C CA 0.204 58.860 59.018 -0.603 0.000 1.766 316 C CB -0.962 26.283 27.740 -0.825 0.000 1.924 316 C HN 0.505 nan 8.230 nan 0.000 0.509 317 M N 0.650 119.894 119.600 -0.592 0.000 2.156 317 M HA -0.078 4.398 4.480 -0.007 0.000 0.264 317 M C 2.050 178.206 176.300 -0.240 0.000 1.067 317 M CA 1.756 56.751 55.300 -0.508 0.000 1.131 317 M CB -0.173 32.031 32.600 -0.660 0.000 1.368 317 M HN 0.209 nan 8.290 nan 0.000 0.416 318 V N 0.716 120.507 119.914 -0.207 0.000 2.490 318 V HA -0.247 3.869 4.120 -0.007 0.000 0.250 318 V C 2.200 178.252 176.094 -0.070 0.000 1.061 318 V CA 2.263 64.495 62.300 -0.113 0.000 1.064 318 V CB -1.234 30.530 31.823 -0.099 0.000 0.670 318 V HN 0.577 nan 8.190 nan 0.000 0.461 319 T N -0.893 113.620 114.554 -0.069 0.000 2.951 319 T HA -0.136 4.210 4.350 -0.007 0.000 0.268 319 T C 1.900 176.624 174.700 0.040 0.000 1.073 319 T CA 1.730 63.835 62.100 0.007 0.000 1.134 319 T CB -0.264 68.643 68.868 0.065 0.000 0.884 319 T HN 0.525 nan 8.240 nan 0.000 0.479 320 T N 2.070 116.642 114.554 0.030 0.000 2.951 320 T HA 0.171 4.517 4.350 -0.007 0.000 0.268 320 T C 1.842 176.576 174.700 0.055 0.000 1.073 320 T CA 0.636 62.762 62.100 0.043 0.000 1.134 320 T CB -0.183 68.705 68.868 0.034 0.000 0.884 320 T HN 0.275 nan 8.240 nan 0.000 0.479 321 L N -0.113 121.120 121.223 0.017 0.000 2.130 321 L HA 0.068 4.404 4.340 -0.007 0.000 0.200 321 L C 2.500 179.377 176.870 0.012 0.000 1.075 321 L CA 0.711 55.561 54.840 0.015 0.000 0.768 321 L CB -0.476 41.578 42.059 -0.008 0.000 0.933 321 L HN 0.236 nan 8.230 nan 0.000 0.451 322 C N -0.957 118.344 119.300 0.001 0.000 2.491 322 C HA 0.012 4.468 4.460 -0.007 0.000 0.277 322 C C 1.511 176.504 174.990 0.005 0.000 1.455 322 C CA -0.372 58.646 59.018 0.000 0.000 1.758 322 C CB -1.393 26.343 27.740 -0.007 0.000 1.745 322 C HN 0.831 nan 8.230 nan 0.000 0.558 323 C N 0.079 119.385 119.300 0.011 0.000 4.456 323 C HA -0.055 4.401 4.460 -0.007 0.000 0.288 323 C C 1.578 176.569 174.990 0.002 0.000 1.374 323 C CA 0.851 59.875 59.018 0.010 0.000 1.956 323 C CB -2.574 25.173 27.740 0.012 0.000 1.255 323 C HN 0.998 nan 8.230 nan 0.000 0.788 324 G N -1.409 107.393 108.800 0.003 0.000 2.624 324 G HA2 -0.078 3.878 3.960 -0.007 0.000 0.190 324 G HA3 -0.078 3.878 3.960 -0.007 0.000 0.190 324 G C -0.184 174.716 174.900 -0.001 0.000 1.008 324 G CA -0.075 45.026 45.100 0.002 0.000 0.731 324 G HN 0.472 nan 8.290 nan 0.000 0.478 325 K N 3.152 123.550 120.400 -0.004 0.000 2.167 325 K HA 0.359 4.675 4.320 -0.007 0.000 0.275 325 K C 0.787 177.379 176.600 -0.013 0.000 1.103 325 K CA -0.264 56.018 56.287 -0.007 0.000 0.963 325 K CB -0.045 32.451 32.500 -0.007 0.000 1.243 325 K HN 0.387 nan 8.250 nan 0.000 0.407 326 N N 0.000 118.692 118.700 -0.014 0.000 1.763 326 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 326 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 326 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 326 N HN 0.000 nan 8.380 nan 0.000 0.667