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 2ise_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLKNFTP G 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.085 177.300 -0.359 0.000 1.155 2 P CA 0.000 62.845 63.100 -0.426 0.000 0.800 2 P CB 0.000 31.280 31.700 -0.700 0.000 0.726 3 F N 1.532 120.981 119.950 -0.835 0.000 2.629 3 F HA 0.334 4.863 4.527 0.004 0.000 0.377 3 F C -0.118 175.605 175.800 -0.130 0.000 1.101 3 F CA 0.199 57.898 58.000 -0.502 0.000 1.301 3 F CB 0.418 39.054 39.000 -0.607 0.000 1.062 3 F HN -0.073 nan 8.300 nan 0.000 0.583 4 V N 7.942 127.461 119.914 -0.658 0.000 2.328 4 V HA 0.101 4.223 4.120 0.003 0.000 0.278 4 V C 0.939 176.710 176.094 -0.539 0.000 1.021 4 V CA -0.793 61.277 62.300 -0.384 0.000 0.838 4 V CB 0.911 32.595 31.823 -0.232 0.000 0.999 4 V HN 0.811 nan 8.190 nan 0.000 0.447 5 N N 3.501 122.076 118.700 -0.208 0.000 2.037 5 N HA -0.140 4.602 4.740 0.003 0.000 0.196 5 N C 0.842 176.231 175.510 -0.203 0.000 1.034 5 N CA 1.422 54.413 53.050 -0.099 0.000 0.861 5 N CB 0.084 38.542 38.487 -0.048 0.000 1.039 5 N HN 0.723 nan 8.380 nan 0.000 0.427 6 K N 0.737 120.935 120.400 -0.336 0.000 2.221 6 K HA 0.294 4.616 4.320 0.003 0.000 0.243 6 K C -0.611 175.720 176.600 -0.449 0.000 0.968 6 K CA -0.489 55.542 56.287 -0.427 0.000 0.846 6 K CB 1.130 33.274 32.500 -0.592 0.000 1.141 6 K HN -0.062 nan 8.250 nan 0.000 0.434 7 Q N 1.808 121.420 119.800 -0.314 0.000 2.681 7 Q HA 0.197 4.538 4.340 0.003 0.000 0.222 7 Q C -0.954 174.958 176.000 -0.147 0.000 1.258 7 Q CA -0.447 55.249 55.803 -0.179 0.000 1.014 7 Q CB -0.270 28.405 28.738 -0.105 0.000 1.384 7 Q HN 0.317 nan 8.270 nan 0.000 0.570 8 F N 1.531 121.442 119.950 -0.065 0.000 2.629 8 F HA -0.084 4.445 4.527 0.004 0.000 0.369 8 F C 1.005 176.769 175.800 -0.060 0.000 1.125 8 F CA 0.619 58.596 58.000 -0.038 0.000 1.330 8 F CB 0.331 39.292 39.000 -0.065 0.000 1.071 8 F HN 0.345 nan 8.300 nan 0.000 0.595 9 N N 1.925 120.747 118.700 0.203 0.000 2.284 9 N HA 0.058 4.800 4.740 0.003 0.000 0.300 9 N C 0.369 175.987 175.510 0.181 0.000 1.047 9 N CA -0.631 52.498 53.050 0.131 0.000 0.821 9 N CB 1.207 39.755 38.487 0.102 0.000 1.337 9 N HN 0.614 nan 8.380 nan 0.000 0.482 10 Y N 2.478 122.790 120.300 0.020 0.000 2.256 10 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 10 Y C 1.771 177.828 175.900 0.261 0.000 1.155 10 Y CA 1.915 60.083 58.100 0.113 0.000 1.203 10 Y CB 0.311 38.799 38.460 0.047 0.000 0.980 10 Y HN 0.431 nan 8.280 nan 0.000 0.530 11 K N 0.757 121.234 120.400 0.127 0.000 2.288 11 K HA -0.061 4.261 4.320 0.003 0.000 0.201 11 K C -0.170 176.443 176.600 0.022 0.000 1.048 11 K CA 0.592 56.908 56.287 0.047 0.000 0.956 11 K CB -0.368 32.187 32.500 0.091 0.000 0.746 11 K HN 0.226 nan 8.250 nan 0.000 0.461 12 D N 2.512 122.962 120.400 0.083 0.000 2.586 12 D HA -0.052 4.589 4.640 0.003 0.000 0.234 12 D C -2.267 174.030 176.300 -0.006 0.000 1.132 12 D CA -0.765 53.278 54.000 0.072 0.000 0.860 12 D CB 0.298 41.193 40.800 0.158 0.000 1.159 12 D HN 0.159 nan 8.370 nan 0.000 0.490 13 P HA -0.036 nan 4.420 nan 0.000 0.269 13 P C 0.097 177.320 177.300 -0.129 0.000 1.215 13 P CA -0.486 62.570 63.100 -0.073 0.000 0.780 13 P CB 0.612 32.292 31.700 -0.033 0.000 0.898 14 V N -0.106 119.678 119.914 -0.217 0.000 2.901 14 V HA 0.093 4.214 4.120 0.003 0.000 0.307 14 V C 0.852 176.861 176.094 -0.141 0.000 1.084 14 V CA 0.448 62.578 62.300 -0.283 0.000 1.184 14 V CB -0.507 31.061 31.823 -0.426 0.000 0.941 14 V HN 0.808 nan 8.190 nan 0.000 0.493 15 N N 0.910 119.538 118.700 -0.120 0.000 2.081 15 N HA 0.326 5.068 4.740 0.003 0.000 0.230 15 N C 1.085 176.564 175.510 -0.050 0.000 1.351 15 N CA 0.484 53.495 53.050 -0.064 0.000 0.840 15 N CB 0.831 39.293 38.487 -0.042 0.000 1.189 15 N HN 1.550 nan 8.380 nan 0.000 0.503 16 G N 0.299 109.062 108.800 -0.061 0.000 2.623 16 G HA2 -0.433 3.529 3.960 0.003 0.000 0.241 16 G HA3 -0.433 3.529 3.960 0.003 0.000 0.241 16 G C 1.002 175.903 174.900 0.002 0.000 1.114 16 G CA 1.124 46.212 45.100 -0.020 0.000 0.682 16 G HN 0.257 nan 8.290 nan 0.000 0.524 17 V N 2.139 122.041 119.914 -0.020 0.000 2.231 17 V HA -0.030 4.092 4.120 0.003 0.000 0.239 17 V C 2.269 178.323 176.094 -0.066 0.000 1.035 17 V CA 3.162 65.446 62.300 -0.027 0.000 0.989 17 V CB -0.644 31.162 31.823 -0.029 0.000 0.636 17 V HN 0.742 nan 8.190 nan 0.000 0.457 18 D N -1.451 118.915 120.400 -0.057 0.000 2.433 18 D HA 0.246 4.888 4.640 0.003 0.000 0.211 18 D C 0.109 176.306 176.300 -0.171 0.000 1.114 18 D CA 0.130 54.059 54.000 -0.119 0.000 0.837 18 D CB 0.043 40.925 40.800 0.135 0.000 0.984 18 D HN 0.446 nan 8.370 nan 0.000 0.505 19 I N 0.769 121.256 120.570 -0.138 0.000 2.468 19 I HA 0.700 4.872 4.170 0.003 0.000 0.285 19 I C -0.804 175.134 176.117 -0.299 0.000 1.039 19 I CA -0.927 60.172 61.300 -0.335 0.000 1.074 19 I CB 1.903 39.725 38.000 -0.297 0.000 1.228 19 I HN 0.068 nan 8.210 nan 0.000 0.436 20 A N 5.119 127.754 122.820 -0.310 0.000 2.588 20 A HA 0.756 5.078 4.320 0.003 0.000 0.290 20 A C -2.012 175.365 177.584 -0.344 0.000 1.136 20 A CA -0.505 51.373 52.037 -0.267 0.000 0.681 20 A CB 1.213 20.221 19.000 0.013 0.000 1.282 20 A HN 0.549 nan 8.150 nan 0.000 0.421 21 Y N 0.375 120.626 120.300 -0.082 0.000 2.320 21 Y HA 0.611 5.169 4.550 0.013 0.000 0.334 21 Y C 0.581 176.449 175.900 -0.054 0.000 1.055 21 Y CA -0.127 57.926 58.100 -0.079 0.000 1.143 21 Y CB 1.357 39.766 38.460 -0.084 0.000 1.193 21 Y HN 0.724 nan 8.280 nan 0.000 0.477 22 I N -0.586 120.035 120.570 0.085 0.000 3.191 22 I HA 0.720 4.892 4.170 0.003 0.000 0.313 22 I C -1.766 174.333 176.117 -0.030 0.000 1.193 22 I CA -1.372 59.928 61.300 0.001 0.000 0.968 22 I CB 2.880 40.752 38.000 -0.213 0.000 1.262 22 I HN 0.415 nan 8.210 nan 0.000 0.456 23 K N 3.273 123.627 120.400 -0.076 0.000 2.422 23 K HA 0.640 4.962 4.320 0.003 0.000 0.251 23 K C -1.331 175.170 176.600 -0.166 0.000 0.933 23 K CA -0.636 55.557 56.287 -0.157 0.000 0.798 23 K CB 2.980 35.349 32.500 -0.218 0.000 1.238 23 K HN 0.504 nan 8.250 nan 0.000 0.428 24 I N 3.538 124.019 120.570 -0.149 0.000 2.440 24 I HA 0.207 4.379 4.170 0.003 0.000 0.294 24 I C -1.801 174.200 176.117 -0.192 0.000 0.995 24 I CA -2.281 58.965 61.300 -0.090 0.000 1.306 24 I CB 1.193 39.202 38.000 0.015 0.000 1.407 24 I HN 0.357 nan 8.210 nan 0.000 0.501 25 P HA 0.037 nan 4.420 nan 0.000 0.266 25 P C -1.157 175.797 177.300 -0.578 0.000 1.419 25 P CA 0.190 63.034 63.100 -0.427 0.000 1.112 25 P CB 0.128 31.547 31.700 -0.469 0.000 1.438 26 N N 2.093 120.616 118.700 -0.295 0.000 2.242 26 N HA 0.315 5.057 4.740 0.003 0.000 0.292 26 N C 0.324 175.779 175.510 -0.091 0.000 1.125 26 N CA -0.590 52.361 53.050 -0.165 0.000 0.783 26 N CB 2.243 40.728 38.487 -0.003 0.000 1.558 26 N HN 0.077 nan 8.380 nan 0.000 0.472 27 A N 1.148 123.943 122.820 -0.042 0.000 2.258 27 A HA 0.271 4.593 4.320 0.003 0.000 0.206 27 A C 0.800 178.378 177.584 -0.011 0.000 1.222 27 A CA 0.456 52.476 52.037 -0.028 0.000 0.822 27 A CB -0.819 18.177 19.000 -0.008 0.000 0.804 27 A HN 0.547 nan 8.150 nan 0.000 0.483 28 G N -1.266 107.534 108.800 -0.000 0.000 2.448 28 G HA2 0.475 4.437 3.960 0.003 0.000 0.324 28 G HA3 0.475 4.437 3.960 0.003 0.000 0.324 28 G C -0.394 174.511 174.900 0.009 0.000 1.203 28 G CA -0.634 44.476 45.100 0.016 0.000 0.954 28 G HN 0.334 nan 8.290 nan 0.000 0.480 29 Q N 1.368 121.174 119.800 0.010 0.000 2.580 29 Q HA 0.054 4.396 4.340 0.003 0.000 0.232 29 Q C 0.409 176.426 176.000 0.029 0.000 1.326 29 Q CA 0.228 56.034 55.803 0.004 0.000 0.887 29 Q CB 0.229 28.970 28.738 0.005 0.000 1.617 29 Q HN 0.523 nan 8.270 nan 0.000 0.554 30 M N 2.025 121.637 119.600 0.020 0.000 2.277 30 M HA 0.172 4.654 4.480 0.003 0.000 0.350 30 M C -0.638 175.662 176.300 -0.001 0.000 1.180 30 M CA -0.237 55.093 55.300 0.049 0.000 1.103 30 M CB 0.937 33.555 32.600 0.030 0.000 1.577 30 M HN 0.417 nan 8.290 nan 0.000 0.459 31 Q N 4.623 124.437 119.800 0.024 0.000 2.205 31 Q HA 0.528 4.870 4.340 0.003 0.000 0.249 31 Q C -2.309 173.666 176.000 -0.041 0.000 0.948 31 Q CA -1.913 53.892 55.803 0.005 0.000 0.895 31 Q CB 1.067 29.824 28.738 0.031 0.000 1.249 31 Q HN 0.491 nan 8.270 nan 0.000 0.458 32 P HA 0.017 nan 4.420 nan 0.000 0.271 32 P C -0.878 176.425 177.300 0.005 0.000 1.218 32 P CA -0.014 63.089 63.100 0.004 0.000 0.780 32 P CB 0.690 32.432 31.700 0.070 0.000 0.901 33 V N -0.531 119.388 119.914 0.009 0.000 2.769 33 V HA 0.510 4.632 4.120 0.003 0.000 0.312 33 V C 0.030 176.224 176.094 0.166 0.000 1.061 33 V CA -1.445 60.900 62.300 0.074 0.000 0.931 33 V CB 1.797 33.582 31.823 -0.064 0.000 1.010 33 V HN 0.404 nan 8.190 nan 0.000 0.433 34 K N 2.237 122.764 120.400 0.211 0.000 2.383 34 K HA 0.661 4.983 4.320 0.003 0.000 0.286 34 K C -0.083 176.505 176.600 -0.020 0.000 1.051 34 K CA 0.413 56.684 56.287 -0.027 0.000 0.974 34 K CB 0.615 33.065 32.500 -0.083 0.000 0.968 34 K HN 1.189 nan 8.250 nan 0.000 0.475 35 A N 3.966 126.664 122.820 -0.203 0.000 2.430 35 A HA 0.776 5.098 4.320 0.003 0.000 0.300 35 A C -1.561 175.847 177.584 -0.293 0.000 1.124 35 A CA -0.787 51.265 52.037 0.024 0.000 0.766 35 A CB 0.754 19.857 19.000 0.171 0.000 1.328 35 A HN 0.586 nan 8.150 nan 0.000 0.424 36 F N 0.177 120.180 119.950 0.088 0.000 2.539 36 F HA 0.478 5.007 4.527 0.003 0.000 0.318 36 F C 0.285 175.794 175.800 -0.484 0.000 1.135 36 F CA -0.533 57.272 58.000 -0.325 0.000 0.915 36 F CB 2.388 41.027 39.000 -0.601 0.000 1.176 36 F HN 0.534 nan 8.300 nan 0.000 0.440 37 K N 4.949 124.882 120.400 -0.779 0.000 2.206 37 K HA 0.330 4.652 4.320 0.003 0.000 0.268 37 K C 1.034 177.287 176.600 -0.578 0.000 1.111 37 K CA -0.150 55.464 56.287 -1.121 0.000 0.955 37 K CB 0.162 31.674 32.500 -1.646 0.000 1.406 37 K HN 0.867 nan 8.250 nan 0.000 0.427 38 I N 0.119 120.429 120.570 -0.433 0.000 3.291 38 I HA 0.085 4.257 4.170 0.003 0.000 0.279 38 I C 0.296 176.362 176.117 -0.084 0.000 1.294 38 I CA 0.343 61.530 61.300 -0.189 0.000 1.428 38 I CB -0.138 37.708 38.000 -0.256 0.000 1.070 38 I HN 0.518 nan 8.210 nan 0.000 0.478 39 H N 1.324 120.218 119.070 -0.293 0.000 2.984 39 H HA 0.152 4.710 4.556 0.003 0.000 0.298 39 H C -1.335 173.862 175.328 -0.219 0.000 1.378 39 H CA -0.811 55.105 56.048 -0.220 0.000 1.241 39 H CB 1.316 30.935 29.762 -0.239 0.000 1.894 39 H HN 0.208 nan 8.280 nan 0.000 0.511 40 N N 1.903 120.407 118.700 -0.325 0.000 2.357 40 N HA -0.136 4.606 4.740 0.003 0.000 0.257 40 N C -0.026 175.532 175.510 0.079 0.000 1.250 40 N CA 0.825 53.810 53.050 -0.107 0.000 0.862 40 N CB 0.277 38.698 38.487 -0.110 0.000 1.066 40 N HN 0.536 nan 8.380 nan 0.000 0.468 41 K N 0.984 121.422 120.400 0.063 0.000 3.529 41 K HA -0.142 4.180 4.320 0.003 0.000 0.313 41 K C -1.016 175.683 176.600 0.165 0.000 1.316 41 K CA 1.079 57.455 56.287 0.149 0.000 0.988 41 K CB -1.396 31.184 32.500 0.134 0.000 1.252 41 K HN 0.584 nan 8.250 nan 0.000 0.438 42 I N 0.139 120.739 120.570 0.050 0.000 2.447 42 I HA 0.399 4.571 4.170 0.003 0.000 0.287 42 I C -0.520 175.555 176.117 -0.071 0.000 1.023 42 I CA -0.778 60.538 61.300 0.027 0.000 1.083 42 I CB 1.299 39.224 38.000 -0.125 0.000 1.245 42 I HN -0.043 nan 8.210 nan 0.000 0.434 43 W N 5.047 126.305 121.300 -0.070 0.000 2.799 43 W HA 0.720 5.383 4.660 0.004 0.000 0.349 43 W C -0.871 175.650 176.519 0.003 0.000 1.100 43 W CA -0.806 56.511 57.345 -0.047 0.000 1.174 43 W CB 1.451 30.897 29.460 -0.024 0.000 1.427 43 W HN -0.046 nan 8.180 nan 0.000 0.547 44 V N 3.531 123.635 119.914 0.317 0.000 2.531 44 V HA 0.460 4.582 4.120 0.003 0.000 0.301 44 V C -0.475 175.854 176.094 0.392 0.000 1.034 44 V CA -0.960 61.525 62.300 0.309 0.000 0.865 44 V CB 1.568 33.517 31.823 0.209 0.000 0.995 44 V HN 0.375 nan 8.190 nan 0.000 0.424 45 I N 6.974 127.761 120.570 0.361 0.000 2.428 45 I HA 0.313 4.485 4.170 0.003 0.000 0.279 45 I C -2.192 174.042 176.117 0.195 0.000 1.040 45 I CA -1.708 59.780 61.300 0.314 0.000 1.171 45 I CB 2.330 40.492 38.000 0.269 0.000 1.312 45 I HN 0.433 nan 8.210 nan 0.000 0.470 46 P HA 0.153 nan 4.420 nan 0.000 0.235 46 P C -0.561 176.565 177.300 -0.289 0.000 1.765 46 P CA 0.342 63.278 63.100 -0.273 0.000 1.034 46 P CB 0.258 31.921 31.700 -0.061 0.000 1.984 47 E N 1.348 121.417 120.200 -0.217 0.000 2.390 47 E HA 0.321 4.673 4.350 0.003 0.000 0.277 47 E C -0.073 176.489 176.600 -0.063 0.000 0.939 47 E CA -1.000 55.364 56.400 -0.059 0.000 0.769 47 E CB 1.901 31.747 29.700 0.243 0.000 1.251 47 E HN 0.171 nan 8.360 nan 0.000 0.450 48 R N 1.327 121.778 120.500 -0.081 0.000 2.537 48 R HA 0.076 4.418 4.340 0.003 0.000 0.280 48 R C -0.108 176.124 176.300 -0.114 0.000 1.058 48 R CA -0.202 55.858 56.100 -0.066 0.000 1.057 48 R CB -0.013 30.246 30.300 -0.069 0.000 0.973 48 R HN 0.417 nan 8.270 nan 0.000 0.438 49 D N 1.779 122.147 120.400 -0.053 0.000 2.402 49 D HA 0.006 4.648 4.640 0.003 0.000 0.235 49 D C 0.348 176.468 176.300 -0.301 0.000 1.226 49 D CA 0.023 53.954 54.000 -0.115 0.000 0.918 49 D CB 0.391 41.240 40.800 0.083 0.000 1.043 49 D HN 0.524 nan 8.370 nan 0.000 0.506 50 T N 0.247 114.340 114.554 -0.769 0.000 3.182 50 T HA 0.171 4.523 4.350 0.003 0.000 0.277 50 T C 0.863 175.231 174.700 -0.554 0.000 1.013 50 T CA -0.378 61.376 62.100 -0.576 0.000 0.900 50 T CB -0.460 68.097 68.868 -0.518 0.000 1.098 50 T HN 0.162 nan 8.240 nan 0.000 0.543 51 F N 0.963 120.935 119.950 0.038 0.000 2.514 51 F HA 0.279 4.804 4.527 -0.003 0.000 0.281 51 F C 2.566 178.389 175.800 0.040 0.000 1.060 51 F CA -0.005 58.016 58.000 0.035 0.000 1.397 51 F CB -0.924 38.102 39.000 0.044 0.000 1.129 51 F HN 0.057 nan 8.300 nan 0.000 0.620 52 T N -0.124 114.544 114.554 0.190 0.000 2.674 52 T HA -0.163 4.189 4.350 0.003 0.000 0.265 52 T C 0.959 175.697 174.700 0.063 0.000 1.039 52 T CA 1.264 63.412 62.100 0.080 0.000 1.150 52 T CB -0.429 68.368 68.868 -0.118 0.000 0.864 52 T HN -0.028 nan 8.240 nan 0.000 0.427 53 N N 1.751 120.463 118.700 0.019 0.000 2.426 53 N HA 0.143 4.885 4.740 0.003 0.000 0.257 53 N C -1.757 173.770 175.510 0.027 0.000 1.002 53 N CA -2.113 50.947 53.050 0.016 0.000 0.942 53 N CB 2.022 40.506 38.487 -0.004 0.000 1.112 53 N HN 0.035 nan 8.380 nan 0.000 0.499 54 P HA -0.133 nan 4.420 nan 0.000 0.215 54 P C -0.006 177.303 177.300 0.015 0.000 1.153 54 P CA 1.411 64.531 63.100 0.034 0.000 0.853 54 P CB 0.398 32.121 31.700 0.038 0.000 0.788 55 E N -0.058 120.148 120.200 0.011 0.000 2.359 55 E HA 0.046 4.398 4.350 0.003 0.000 0.187 55 E C 0.064 176.662 176.600 -0.002 0.000 1.081 55 E CA 0.141 56.544 56.400 0.004 0.000 0.929 55 E CB -0.127 29.576 29.700 0.006 0.000 1.086 55 E HN 0.480 nan 8.360 nan 0.000 0.462 56 E N -0.303 119.892 120.200 -0.008 0.000 4.230 56 E HA 0.110 4.462 4.350 0.003 0.000 0.216 56 E C 0.652 177.223 176.600 -0.047 0.000 1.132 56 E CA -0.288 56.100 56.400 -0.019 0.000 1.404 56 E CB 1.043 30.735 29.700 -0.012 0.000 1.183 56 E HN 0.229 nan 8.360 nan 0.000 0.431 57 G N 1.195 109.970 108.800 -0.042 0.000 2.880 57 G HA2 -0.054 3.908 3.960 0.003 0.000 0.209 57 G HA3 -0.054 3.908 3.960 0.003 0.000 0.209 57 G C 0.204 175.060 174.900 -0.073 0.000 1.157 57 G CA 0.183 45.245 45.100 -0.064 0.000 0.779 57 G HN 0.322 nan 8.290 nan 0.000 0.539 58 D N -1.159 119.210 120.400 -0.052 0.000 2.671 58 D HA 0.324 4.966 4.640 0.003 0.000 0.232 58 D C 0.487 176.769 176.300 -0.030 0.000 1.114 58 D CA -0.913 53.062 54.000 -0.043 0.000 0.858 58 D CB 1.084 41.867 40.800 -0.029 0.000 1.544 58 D HN -0.088 nan 8.370 nan 0.000 0.471 59 L N 0.507 121.718 121.223 -0.020 0.000 2.747 59 L HA 0.144 4.486 4.340 0.003 0.000 0.248 59 L C 0.172 177.053 176.870 0.019 0.000 1.191 59 L CA -0.216 54.632 54.840 0.012 0.000 1.003 59 L CB -0.966 41.103 42.059 0.018 0.000 1.235 59 L HN 0.262 nan 8.230 nan 0.000 0.426 60 N N 2.761 121.453 118.700 -0.014 0.000 2.452 60 N HA 0.163 4.905 4.740 0.003 0.000 0.266 60 N C -2.049 173.398 175.510 -0.106 0.000 1.175 60 N CA -0.841 52.176 53.050 -0.056 0.000 0.945 60 N CB 0.745 39.198 38.487 -0.056 0.000 1.063 60 N HN 0.083 nan 8.380 nan 0.000 0.472 61 P HA 0.218 nan 4.420 nan 0.000 0.272 61 P C -2.394 174.663 177.300 -0.405 0.000 1.223 61 P CA -0.835 61.882 63.100 -0.639 0.000 0.784 61 P CB 0.171 31.241 31.700 -1.050 0.000 0.923 62 P HA 0.334 nan 4.420 nan 0.000 0.276 62 P C -2.544 174.645 177.300 -0.185 0.000 1.261 62 P CA -1.824 61.163 63.100 -0.187 0.000 0.800 62 P CB -1.116 30.526 31.700 -0.098 0.000 1.066 63 P HA -0.027 nan 4.420 nan 0.000 0.263 63 P C 0.967 178.213 177.300 -0.091 0.000 1.175 63 P CA 0.501 63.547 63.100 -0.091 0.000 0.761 63 P CB 0.186 31.850 31.700 -0.059 0.000 0.794 64 E N 2.270 122.419 120.200 -0.085 0.000 2.147 64 E HA -0.299 4.053 4.350 0.003 0.000 0.199 64 E C 1.864 178.442 176.600 -0.036 0.000 1.005 64 E CA 1.712 58.074 56.400 -0.064 0.000 0.810 64 E CB -0.337 29.334 29.700 -0.048 0.000 0.736 64 E HN 0.555 nan 8.360 nan 0.000 0.460 65 A N 1.619 124.419 122.820 -0.033 0.000 1.845 65 A HA -0.211 4.111 4.320 0.003 0.000 0.215 65 A C 2.051 179.624 177.584 -0.018 0.000 1.195 65 A CA 1.647 53.671 52.037 -0.021 0.000 0.616 65 A CB -0.349 18.639 19.000 -0.021 0.000 0.832 65 A HN -0.013 nan 8.150 nan 0.000 0.443 66 K N 0.101 120.488 120.400 -0.022 0.000 2.574 66 K HA -0.027 4.295 4.320 0.003 0.000 0.193 66 K C 0.972 177.569 176.600 -0.004 0.000 1.035 66 K CA 0.272 56.550 56.287 -0.015 0.000 0.982 66 K CB -0.194 32.295 32.500 -0.018 0.000 0.795 66 K HN 0.667 nan 8.250 nan 0.000 0.491 67 Q N 0.964 120.762 119.800 -0.003 0.000 2.296 67 Q HA 0.087 4.429 4.340 0.003 0.000 0.263 67 Q C -0.855 175.165 176.000 0.033 0.000 1.026 67 Q CA -0.394 55.430 55.803 0.035 0.000 0.912 67 Q CB 0.700 29.460 28.738 0.036 0.000 1.198 67 Q HN -0.111 nan 8.270 nan 0.000 0.407 68 V N 7.444 127.374 119.914 0.026 0.000 2.740 68 V HA 0.001 4.123 4.120 0.003 0.000 0.303 68 V C -1.524 174.546 176.094 -0.041 0.000 1.054 68 V CA -1.017 61.269 62.300 -0.024 0.000 1.106 68 V CB 0.925 32.714 31.823 -0.057 0.000 0.957 68 V HN 0.880 nan 8.190 nan 0.000 0.486 69 P HA -0.114 nan 4.420 nan 0.000 0.216 69 P C 0.567 177.739 177.300 -0.214 0.000 1.150 69 P CA 0.958 64.032 63.100 -0.043 0.000 0.843 69 P CB 0.071 31.748 31.700 -0.038 0.000 0.787 70 V N 0.314 119.886 119.914 -0.571 0.000 2.008 70 V HA 0.175 4.297 4.120 0.003 0.000 0.262 70 V C 0.564 176.368 176.094 -0.484 0.000 1.580 70 V CA 0.253 61.820 62.300 -1.221 0.000 1.515 70 V CB -1.459 29.753 31.823 -1.018 0.000 1.474 70 V HN 0.197 nan 8.190 nan 0.000 0.504 71 S N 1.567 117.179 115.700 -0.147 0.000 2.625 71 S HA 0.837 5.309 4.470 0.003 0.000 0.271 71 S C -1.425 173.209 174.600 0.057 0.000 1.161 71 S CA -0.808 57.347 58.200 -0.075 0.000 0.820 71 S CB 2.746 65.911 63.200 -0.058 0.000 1.137 71 S HN 0.390 nan 8.310 nan 0.000 0.470 72 Y N 0.104 120.159 120.300 -0.408 0.000 2.424 72 Y HA 0.604 5.157 4.550 0.004 0.000 0.323 72 Y C -2.536 172.977 175.900 -0.645 0.000 1.174 72 Y CA -0.854 57.034 58.100 -0.353 0.000 1.060 72 Y CB 0.948 39.224 38.460 -0.306 0.000 1.314 72 Y HN 0.848 nan 8.280 nan 0.000 0.439 73 Y N 3.488 123.278 120.300 -0.851 0.000 2.524 73 Y HA 0.626 5.178 4.550 0.002 0.000 0.344 73 Y C -0.754 174.684 175.900 -0.771 0.000 1.012 73 Y CA -1.068 56.655 58.100 -0.628 0.000 1.068 73 Y CB 2.191 40.463 38.460 -0.312 0.000 1.249 73 Y HN 0.574 nan 8.280 nan 0.000 0.468 74 D N -0.510 119.737 120.400 -0.254 0.000 2.219 74 D HA 0.082 4.724 4.640 0.003 0.000 0.191 74 D C -0.161 176.161 176.300 0.035 0.000 1.272 74 D CA -0.142 53.790 54.000 -0.114 0.000 0.873 74 D CB 0.734 41.487 40.800 -0.078 0.000 1.730 74 D HN 0.408 nan 8.370 nan 0.000 0.519 75 S N 1.440 117.165 115.700 0.042 0.000 2.562 75 S HA -0.039 4.433 4.470 0.003 0.000 0.221 75 S C 1.607 176.250 174.600 0.073 0.000 0.975 75 S CA 1.078 59.311 58.200 0.055 0.000 0.918 75 S CB 0.243 63.460 63.200 0.027 0.000 0.772 75 S HN 0.397 nan 8.310 nan 0.000 0.531 76 T N 0.405 115.020 114.554 0.101 0.000 3.043 76 T HA 0.114 4.466 4.350 0.003 0.000 0.263 76 T C 0.158 174.946 174.700 0.147 0.000 1.094 76 T CA -0.237 61.925 62.100 0.104 0.000 1.127 76 T CB -0.557 68.375 68.868 0.105 0.000 0.905 76 T HN 0.552 nan 8.240 nan 0.000 0.490 77 Y N 2.346 122.697 120.300 0.086 0.000 2.632 77 Y HA 0.259 4.812 4.550 0.005 0.000 0.329 77 Y C 0.720 176.661 175.900 0.069 0.000 1.174 77 Y CA -0.900 57.275 58.100 0.126 0.000 1.469 77 Y CB -0.222 38.368 38.460 0.217 0.000 1.242 77 Y HN 0.224 nan 8.280 nan 0.000 0.540 78 L N 4.284 125.162 121.223 -0.575 0.000 3.898 78 L HA -0.334 4.008 4.340 0.003 0.000 0.407 78 L C 1.144 177.859 176.870 -0.259 0.000 1.207 78 L CA 0.943 55.452 54.840 -0.553 0.000 0.931 78 L CB -1.854 39.763 42.059 -0.736 0.000 2.014 78 L HN 0.797 nan 8.230 nan 0.000 0.858 79 S N -3.140 112.478 115.700 -0.138 0.000 2.503 79 S HA 0.092 4.564 4.470 0.003 0.000 0.215 79 S C 0.824 175.393 174.600 -0.052 0.000 1.003 79 S CA 0.451 58.612 58.200 -0.066 0.000 0.910 79 S CB 0.420 63.611 63.200 -0.015 0.000 0.790 79 S HN 0.551 nan 8.310 nan 0.000 0.514 80 T N -0.649 113.862 114.554 -0.071 0.000 2.940 80 T HA 0.513 4.865 4.350 0.003 0.000 0.288 80 T C -0.110 174.531 174.700 -0.097 0.000 1.033 80 T CA -0.595 61.477 62.100 -0.045 0.000 1.033 80 T CB 1.465 70.324 68.868 -0.014 0.000 1.079 80 T HN -0.173 nan 8.240 nan 0.000 0.496 81 D N 0.804 121.183 120.400 -0.034 0.000 2.144 81 D HA -0.109 4.533 4.640 0.003 0.000 0.199 81 D C 1.873 178.136 176.300 -0.061 0.000 0.984 81 D CA 1.059 55.037 54.000 -0.037 0.000 0.834 81 D CB -0.142 40.770 40.800 0.185 0.000 0.955 81 D HN 0.541 nan 8.370 nan 0.000 0.465 82 N N 0.829 119.521 118.700 -0.013 0.000 2.166 82 N HA -0.137 4.605 4.740 0.003 0.000 0.186 82 N C 1.616 177.101 175.510 -0.042 0.000 1.019 82 N CA 0.755 53.803 53.050 -0.003 0.000 0.856 82 N CB -0.116 38.379 38.487 0.012 0.000 0.993 82 N HN 0.425 nan 8.380 nan 0.000 0.426 83 E N 1.049 121.205 120.200 -0.074 0.000 2.072 83 E HA -0.076 4.276 4.350 0.003 0.000 0.191 83 E C 1.811 178.326 176.600 -0.141 0.000 0.985 83 E CA 0.839 57.188 56.400 -0.085 0.000 0.801 83 E CB 0.094 29.728 29.700 -0.109 0.000 0.750 83 E HN 0.337 nan 8.360 nan 0.000 0.452 84 K N 0.638 120.862 120.400 -0.293 0.000 2.057 84 K HA -0.174 4.147 4.320 0.003 0.000 0.206 84 K C 1.898 178.339 176.600 -0.266 0.000 1.050 84 K CA 1.498 57.515 56.287 -0.451 0.000 0.935 84 K CB -0.085 31.777 32.500 -1.063 0.000 0.715 84 K HN 0.034 nan 8.250 nan 0.000 0.439 85 D N 0.861 121.152 120.400 -0.181 0.000 2.117 85 D HA -0.182 4.460 4.640 0.003 0.000 0.197 85 D C 1.730 178.030 176.300 0.000 0.000 0.987 85 D CA 1.321 55.323 54.000 0.002 0.000 0.829 85 D CB -0.101 40.745 40.800 0.076 0.000 0.961 85 D HN 0.052 nan 8.370 nan 0.000 0.460 86 N N -1.466 117.232 118.700 -0.003 0.000 2.120 86 N HA -0.222 4.520 4.740 0.003 0.000 0.188 86 N C 1.681 177.200 175.510 0.015 0.000 1.024 86 N CA 1.216 54.266 53.050 0.001 0.000 0.852 86 N CB -0.389 38.099 38.487 0.000 0.000 1.003 86 N HN 0.335 nan 8.380 nan 0.000 0.424 87 Y N 0.335 120.587 120.300 -0.080 0.000 2.097 87 Y HA -0.197 4.357 4.550 0.006 0.000 0.282 87 Y C 2.128 178.004 175.900 -0.039 0.000 1.152 87 Y CA 1.528 59.599 58.100 -0.050 0.000 1.136 87 Y CB -0.626 37.786 38.460 -0.080 0.000 0.975 87 Y HN 0.156 nan 8.280 nan 0.000 0.498 88 L N 1.104 122.423 121.223 0.159 0.000 2.013 88 L HA -0.249 4.093 4.340 0.003 0.000 0.212 88 L C 2.148 178.983 176.870 -0.059 0.000 1.073 88 L CA 2.089 56.940 54.840 0.017 0.000 0.753 88 L CB -0.711 41.254 42.059 -0.158 0.000 0.890 88 L HN 0.183 nan 8.230 nan 0.000 0.432 89 K N -1.065 119.305 120.400 -0.050 0.000 2.217 89 K HA -0.018 4.304 4.320 0.003 0.000 0.202 89 K C 1.969 178.525 176.600 -0.072 0.000 1.051 89 K CA 0.902 57.162 56.287 -0.046 0.000 0.952 89 K CB -0.508 31.973 32.500 -0.032 0.000 0.736 89 K HN 0.544 nan 8.250 nan 0.000 0.453 90 G N 0.637 109.366 108.800 -0.119 0.000 2.394 90 G HA2 -0.182 3.780 3.960 0.003 0.000 0.214 90 G HA3 -0.182 3.780 3.960 0.003 0.000 0.214 90 G C 1.533 176.355 174.900 -0.129 0.000 1.176 90 G CA 0.507 45.509 45.100 -0.162 0.000 0.786 90 G HN 0.067 nan 8.290 nan 0.000 0.533 91 V N 0.976 120.804 119.914 -0.143 0.000 2.295 91 V HA -0.187 3.935 4.120 0.003 0.000 0.246 91 V C 3.145 179.323 176.094 0.140 0.000 1.049 91 V CA 2.361 64.662 62.300 0.001 0.000 1.024 91 V CB -1.013 30.809 31.823 -0.002 0.000 0.648 91 V HN 0.363 nan 8.190 nan 0.000 0.447 92 T N -0.590 114.009 114.554 0.075 0.000 2.684 92 T HA -0.279 4.073 4.350 0.003 0.000 0.267 92 T C 1.984 176.724 174.700 0.065 0.000 1.036 92 T CA 2.010 64.156 62.100 0.077 0.000 1.148 92 T CB -0.228 68.645 68.868 0.009 0.000 0.863 92 T HN 0.426 nan 8.240 nan 0.000 0.436 93 K N 0.452 120.857 120.400 0.009 0.000 2.097 93 K HA 0.022 4.344 4.320 0.003 0.000 0.206 93 K C 2.186 178.791 176.600 0.010 0.000 1.049 93 K CA 0.957 57.244 56.287 -0.000 0.000 0.933 93 K CB -0.214 32.270 32.500 -0.028 0.000 0.717 93 K HN 0.300 nan 8.250 nan 0.000 0.442 94 L N -0.258 120.947 121.223 -0.030 0.000 2.141 94 L HA -0.132 4.210 4.340 0.003 0.000 0.209 94 L C 2.125 178.922 176.870 -0.122 0.000 1.094 94 L CA 0.898 55.677 54.840 -0.101 0.000 0.763 94 L CB -0.361 41.588 42.059 -0.184 0.000 0.908 94 L HN 0.133 nan 8.230 nan 0.000 0.437 95 F N 0.555 120.458 119.950 -0.078 0.000 2.134 95 F HA -0.186 4.343 4.527 0.003 0.000 0.299 95 F C 2.691 178.501 175.800 0.017 0.000 1.097 95 F CA 1.257 59.223 58.000 -0.058 0.000 1.264 95 F CB -0.145 38.802 39.000 -0.088 0.000 1.001 95 F HN 0.051 nan 8.300 nan 0.000 0.479 96 E N -0.086 120.217 120.200 0.173 0.000 2.077 96 E HA -0.228 4.124 4.350 0.003 0.000 0.193 96 E C 2.255 178.933 176.600 0.131 0.000 0.989 96 E CA 0.949 57.444 56.400 0.158 0.000 0.800 96 E CB -0.512 29.226 29.700 0.063 0.000 0.746 96 E HN 0.367 nan 8.360 nan 0.000 0.452 97 R N 0.768 121.300 120.500 0.054 0.000 2.081 97 R HA -0.088 4.254 4.340 0.003 0.000 0.235 97 R C 2.443 178.874 176.300 0.219 0.000 1.131 97 R CA 1.120 57.235 56.100 0.025 0.000 0.960 97 R CB -0.258 30.008 30.300 -0.056 0.000 0.856 97 R HN 0.108 nan 8.270 nan 0.000 0.436 98 I N -0.581 120.110 120.570 0.201 0.000 2.202 98 I HA -0.275 3.897 4.170 0.003 0.000 0.242 98 I C 2.012 178.252 176.117 0.205 0.000 1.091 98 I CA 1.243 62.695 61.300 0.253 0.000 1.368 98 I CB -0.349 37.642 38.000 -0.015 0.000 1.058 98 I HN 0.240 nan 8.210 nan 0.000 0.410 99 Y N 1.583 121.940 120.300 0.094 0.000 2.352 99 Y HA -0.257 4.296 4.550 0.004 0.000 0.292 99 Y C 2.786 178.737 175.900 0.085 0.000 1.136 99 Y CA 1.370 59.526 58.100 0.093 0.000 1.227 99 Y CB -0.179 38.371 38.460 0.151 0.000 0.991 99 Y HN 0.243 nan 8.280 nan 0.000 0.545 100 S N -0.926 114.861 115.700 0.145 0.000 2.500 100 S HA -0.080 4.392 4.470 0.003 0.000 0.239 100 S C 0.961 175.589 174.600 0.045 0.000 0.989 100 S CA 0.546 58.768 58.200 0.036 0.000 0.951 100 S CB -1.263 61.784 63.200 -0.254 0.000 0.759 100 S HN 0.471 nan 8.310 nan 0.000 0.523 101 T N -1.397 113.167 114.554 0.016 0.000 2.943 101 T HA 0.442 4.794 4.350 0.003 0.000 0.284 101 T C 0.191 174.798 174.700 -0.155 0.000 1.015 101 T CA -0.684 61.414 62.100 -0.002 0.000 1.042 101 T CB 1.345 70.166 68.868 -0.077 0.000 1.055 101 T HN -0.076 nan 8.240 nan 0.000 0.500 102 D N 0.357 120.691 120.400 -0.110 0.000 2.144 102 D HA -0.061 4.581 4.640 0.003 0.000 0.200 102 D C 1.916 177.992 176.300 -0.372 0.000 0.978 102 D CA 0.704 54.598 54.000 -0.177 0.000 0.833 102 D CB -0.162 40.635 40.800 -0.005 0.000 0.961 102 D HN 0.382 nan 8.370 nan 0.000 0.470 103 L N 1.046 121.796 121.223 -0.788 0.000 2.046 103 L HA -0.010 4.332 4.340 0.003 0.000 0.208 103 L C 2.263 178.814 176.870 -0.531 0.000 1.077 103 L CA 1.925 56.214 54.840 -0.919 0.000 0.747 103 L CB -0.869 40.095 42.059 -1.826 0.000 0.896 103 L HN 0.050 nan 8.230 nan 0.000 0.432 104 G N -1.166 107.453 108.800 -0.301 0.000 2.422 104 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 104 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 104 G C 1.793 176.623 174.900 -0.116 0.000 1.146 104 G CA 0.741 45.847 45.100 0.010 0.000 0.769 104 G HN 0.397 nan 8.290 nan 0.000 0.547 105 R N -0.275 120.068 120.500 -0.262 0.000 2.081 105 R HA 0.029 4.371 4.340 0.003 0.000 0.235 105 R C 2.578 178.788 176.300 -0.150 0.000 1.131 105 R CA 1.425 57.313 56.100 -0.353 0.000 0.960 105 R CB -0.267 29.707 30.300 -0.543 0.000 0.856 105 R HN 0.361 nan 8.270 nan 0.000 0.436 106 M N 0.190 119.694 119.600 -0.160 0.000 2.175 106 M HA -0.134 4.348 4.480 0.003 0.000 0.264 106 M C 2.204 178.415 176.300 -0.148 0.000 1.063 106 M CA 0.991 56.253 55.300 -0.064 0.000 1.119 106 M CB -0.270 32.353 32.600 0.039 0.000 1.377 106 M HN 0.224 nan 8.290 nan 0.000 0.415 107 L N 0.990 121.926 121.223 -0.479 0.000 2.027 107 L HA -0.101 4.241 4.340 0.003 0.000 0.206 107 L C 2.074 178.805 176.870 -0.233 0.000 1.074 107 L CA 1.771 56.166 54.840 -0.742 0.000 0.745 107 L CB -0.671 40.946 42.059 -0.737 0.000 0.898 107 L HN 0.218 nan 8.230 nan 0.000 0.433 108 L N -1.020 120.147 121.223 -0.095 0.000 2.083 108 L HA -0.215 4.127 4.340 0.003 0.000 0.209 108 L C 2.332 179.224 176.870 0.036 0.000 1.083 108 L CA 1.705 56.555 54.840 0.017 0.000 0.752 108 L CB -1.008 41.124 42.059 0.122 0.000 0.899 108 L HN 0.303 nan 8.230 nan 0.000 0.433 109 T N -1.210 113.378 114.554 0.055 0.000 2.777 109 T HA -0.140 4.212 4.350 0.003 0.000 0.266 109 T C 2.155 176.922 174.700 0.112 0.000 1.040 109 T CA 1.579 63.734 62.100 0.091 0.000 1.141 109 T CB -0.043 68.879 68.868 0.091 0.000 0.868 109 T HN 0.258 nan 8.240 nan 0.000 0.444 110 S N 1.038 116.808 115.700 0.117 0.000 2.382 110 S HA 0.020 4.492 4.470 0.003 0.000 0.228 110 S C 2.022 176.800 174.600 0.297 0.000 1.027 110 S CA 0.809 59.136 58.200 0.213 0.000 0.991 110 S CB -0.374 62.944 63.200 0.196 0.000 0.823 110 S HN 0.413 nan 8.310 nan 0.000 0.469 111 I N 0.988 121.665 120.570 0.179 0.000 2.252 111 I HA -0.131 4.041 4.170 0.003 0.000 0.245 111 I C 2.125 178.319 176.117 0.129 0.000 1.102 111 I CA 0.895 62.298 61.300 0.172 0.000 1.385 111 I CB -0.423 37.637 38.000 0.100 0.000 1.064 111 I HN 0.150 nan 8.210 nan 0.000 0.414 112 V N 0.949 120.926 119.914 0.105 0.000 2.407 112 V HA -0.256 3.866 4.120 0.003 0.000 0.248 112 V C 2.299 178.442 176.094 0.080 0.000 1.055 112 V CA 1.848 64.209 62.300 0.102 0.000 1.049 112 V CB -0.755 31.145 31.823 0.129 0.000 0.662 112 V HN 0.407 nan 8.190 nan 0.000 0.455 113 R N 0.402 120.953 120.500 0.085 0.000 2.299 113 R HA 0.116 4.458 4.340 0.003 0.000 0.197 113 R C 1.760 178.022 176.300 -0.063 0.000 0.971 113 R CA 0.611 56.728 56.100 0.029 0.000 1.030 113 R CB -0.274 30.064 30.300 0.064 0.000 0.932 113 R HN 0.493 nan 8.270 nan 0.000 0.477 114 G N 1.406 110.156 108.800 -0.083 0.000 3.397 114 G HA2 0.101 4.062 3.960 0.003 0.000 0.248 114 G HA3 0.101 4.062 3.960 0.003 0.000 0.248 114 G C -0.067 174.708 174.900 -0.209 0.000 1.284 114 G CA -0.412 44.433 45.100 -0.426 0.000 1.570 114 G HN 0.055 nan 8.290 nan 0.000 0.587 115 I N 1.295 121.823 120.570 -0.069 0.000 2.821 115 I HA 0.053 4.225 4.170 0.003 0.000 0.294 115 I C -1.776 174.489 176.117 0.246 0.000 1.210 115 I CA -1.266 60.093 61.300 0.098 0.000 1.430 115 I CB 0.580 38.631 38.000 0.085 0.000 1.356 115 I HN 0.053 nan 8.210 nan 0.000 0.563 116 P HA -0.066 nan 4.420 nan 0.000 0.266 116 P C -0.367 177.191 177.300 0.431 0.000 1.195 116 P CA -0.086 63.181 63.100 0.278 0.000 0.768 116 P CB 0.296 32.126 31.700 0.216 0.000 0.838 117 F N 3.193 123.184 119.950 0.069 0.000 2.506 117 F HA 0.147 4.676 4.527 0.004 0.000 0.351 117 F C -0.080 175.691 175.800 -0.049 0.000 1.136 117 F CA -0.345 57.443 58.000 -0.355 0.000 1.298 117 F CB 0.223 38.747 39.000 -0.793 0.000 1.145 117 F HN 0.341 nan 8.300 nan 0.000 0.593 118 W N 5.122 125.620 121.300 -1.336 0.000 1.518 118 W HA 0.393 5.056 4.660 0.005 0.000 0.426 118 W C 0.753 176.634 176.519 -1.062 0.000 0.675 118 W CA -0.936 55.913 57.345 -0.827 0.000 1.936 118 W CB 0.402 29.622 29.460 -0.400 0.000 1.749 118 W HN 0.661 nan 8.180 nan 0.000 0.247 119 G N 0.018 108.446 108.800 -0.620 0.000 4.098 119 G HA2 0.293 4.254 3.960 0.003 0.000 0.300 119 G HA3 0.293 4.254 3.960 0.003 0.000 0.300 119 G C 1.036 175.914 174.900 -0.038 0.000 1.187 119 G CA -0.179 44.770 45.100 -0.252 0.000 0.964 119 G HN 0.435 nan 8.290 nan 0.000 0.559 120 G N -0.096 108.613 108.800 -0.152 0.000 3.233 120 G HA2 0.287 4.249 3.960 0.003 0.000 0.227 120 G HA3 0.287 4.249 3.960 0.003 0.000 0.227 120 G C 0.571 175.480 174.900 0.016 0.000 1.175 120 G CA 0.244 45.264 45.100 -0.134 0.000 0.781 120 G HN 0.481 nan 8.290 nan 0.000 0.542 121 S N -0.425 115.295 115.700 0.034 0.000 2.565 121 S HA 0.398 4.870 4.470 0.003 0.000 0.290 121 S C 1.721 176.372 174.600 0.085 0.000 1.150 121 S CA 0.195 58.428 58.200 0.056 0.000 1.058 121 S CB 1.335 64.560 63.200 0.042 0.000 1.032 121 S HN 0.237 nan 8.310 nan 0.000 0.510 122 T N 1.964 116.562 114.554 0.073 0.000 3.085 122 T HA 0.232 4.584 4.350 0.003 0.000 0.263 122 T C 0.661 175.397 174.700 0.061 0.000 1.127 122 T CA 0.508 62.650 62.100 0.070 0.000 1.103 122 T CB -0.532 68.367 68.868 0.051 0.000 0.921 122 T HN 0.568 nan 8.240 nan 0.000 0.510 123 I N 3.948 124.552 120.570 0.057 0.000 2.291 123 I HA 0.179 4.351 4.170 0.003 0.000 0.290 123 I C 1.188 177.342 176.117 0.062 0.000 1.050 123 I CA -0.731 60.600 61.300 0.052 0.000 1.245 123 I CB 1.254 39.281 38.000 0.045 0.000 1.405 123 I HN 0.106 nan 8.210 nan 0.000 0.478 124 D N 3.479 123.918 120.400 0.065 0.000 2.203 124 D HA -0.254 4.388 4.640 0.003 0.000 0.199 124 D C 1.532 177.877 176.300 0.075 0.000 0.997 124 D CA 2.038 56.084 54.000 0.076 0.000 0.863 124 D CB -0.412 40.429 40.800 0.068 0.000 0.928 124 D HN 0.576 nan 8.370 nan 0.000 0.458 125 T N -3.140 111.451 114.554 0.062 0.000 3.219 125 T HA 0.098 4.450 4.350 0.003 0.000 0.249 125 T C 0.421 175.160 174.700 0.065 0.000 1.099 125 T CA -0.450 61.687 62.100 0.061 0.000 0.988 125 T CB -0.200 68.697 68.868 0.048 0.000 0.999 125 T HN 0.279 nan 8.240 nan 0.000 0.550 126 E N 1.052 121.292 120.200 0.067 0.000 2.165 126 E HA 0.452 4.804 4.350 0.003 0.000 0.266 126 E C -0.979 175.666 176.600 0.075 0.000 0.889 126 E CA -0.789 55.652 56.400 0.070 0.000 0.756 126 E CB 1.089 30.825 29.700 0.060 0.000 1.131 126 E HN 0.345 nan 8.360 nan 0.000 0.411 127 L N 4.662 125.945 121.223 0.101 0.000 2.276 127 L HA 0.435 4.777 4.340 0.003 0.000 0.286 127 L C -0.009 177.000 176.870 0.232 0.000 1.061 127 L CA -0.176 54.738 54.840 0.124 0.000 0.807 127 L CB 0.973 43.115 42.059 0.138 0.000 1.177 127 L HN 0.464 nan 8.230 nan 0.000 0.429 128 K N 2.704 123.189 120.400 0.142 0.000 2.501 128 K HA 0.384 4.706 4.320 0.003 0.000 0.252 128 K C -1.378 175.026 176.600 -0.326 0.000 0.934 128 K CA -0.629 55.655 56.287 -0.006 0.000 0.797 128 K CB 2.894 35.365 32.500 -0.048 0.000 1.270 128 K HN 0.287 nan 8.250 nan 0.000 0.431 129 V N 5.592 124.970 119.914 -0.894 0.000 2.715 129 V HA 0.267 4.389 4.120 0.003 0.000 0.299 129 V C -0.031 175.723 176.094 -0.567 0.000 1.054 129 V CA -0.226 61.351 62.300 -1.205 0.000 1.077 129 V CB 0.605 31.492 31.823 -1.560 0.000 0.972 129 V HN 0.646 nan 8.190 nan 0.000 0.484 130 I N 6.735 127.047 120.570 -0.430 0.000 2.352 130 I HA 0.215 4.387 4.170 0.003 0.000 0.290 130 I C 1.428 177.429 176.117 -0.194 0.000 1.036 130 I CA -0.275 60.859 61.300 -0.276 0.000 1.336 130 I CB 1.257 39.098 38.000 -0.265 0.000 1.407 130 I HN 0.849 nan 8.210 nan 0.000 0.497 131 D N 3.748 124.065 120.400 -0.139 0.000 2.158 131 D HA -0.247 4.395 4.640 0.003 0.000 0.197 131 D C 1.485 177.724 176.300 -0.102 0.000 0.995 131 D CA 2.063 55.989 54.000 -0.123 0.000 0.846 131 D CB -0.460 40.279 40.800 -0.103 0.000 0.941 131 D HN 0.630 nan 8.370 nan 0.000 0.456 132 T N -2.576 111.943 114.554 -0.059 0.000 3.163 132 T HA 0.016 4.368 4.350 0.003 0.000 0.260 132 T C 0.988 175.749 174.700 0.101 0.000 1.156 132 T CA 0.293 62.368 62.100 -0.041 0.000 1.072 132 T CB -0.827 68.061 68.868 0.034 0.000 0.937 132 T HN 0.270 nan 8.240 nan 0.000 0.528 133 N N -0.171 118.557 118.700 0.046 0.000 2.238 133 N HA 0.288 5.030 4.740 0.003 0.000 0.222 133 N C -0.635 174.900 175.510 0.042 0.000 1.133 133 N CA -0.514 52.587 53.050 0.085 0.000 0.854 133 N CB 0.354 38.875 38.487 0.057 0.000 1.041 133 N HN 0.369 nan 8.380 nan 0.000 0.510 134 C N 0.393 119.692 119.300 -0.001 0.000 3.044 134 C HA 0.667 5.129 4.460 0.003 0.000 0.315 134 C C -0.208 174.747 174.990 -0.058 0.000 1.320 134 C CA -1.244 57.754 59.018 -0.034 0.000 1.582 134 C CB 1.034 28.733 27.740 -0.070 0.000 2.039 134 C HN 0.212 nan 8.230 nan 0.000 0.466 135 I N -0.288 120.214 120.570 -0.112 0.000 2.892 135 I HA 0.588 4.760 4.170 0.003 0.000 0.306 135 I C -0.997 175.033 176.117 -0.144 0.000 1.078 135 I CA -0.484 60.718 61.300 -0.163 0.000 1.032 135 I CB 1.456 39.264 38.000 -0.320 0.000 1.229 135 I HN 0.446 nan 8.210 nan 0.000 0.435 136 N N 2.985 121.605 118.700 -0.133 0.000 2.426 136 N HA 0.447 5.189 4.740 0.003 0.000 0.257 136 N C -1.038 174.518 175.510 0.076 0.000 1.002 136 N CA -0.273 52.749 53.050 -0.047 0.000 0.942 136 N CB 2.271 40.646 38.487 -0.187 0.000 1.112 136 N HN 0.397 nan 8.380 nan 0.000 0.499 137 V N 3.937 123.916 119.914 0.108 0.000 2.417 137 V HA 0.401 4.523 4.120 0.003 0.000 0.291 137 V C 0.708 176.849 176.094 0.078 0.000 1.024 137 V CA -0.813 61.534 62.300 0.079 0.000 0.861 137 V CB 1.615 33.451 31.823 0.021 0.000 0.985 137 V HN 0.497 nan 8.190 nan 0.000 0.436 138 I N 5.310 125.862 120.570 -0.030 0.000 2.517 138 I HA 0.107 4.279 4.170 0.003 0.000 0.285 138 I C 0.560 176.627 176.117 -0.083 0.000 1.106 138 I CA -0.093 61.068 61.300 -0.230 0.000 1.402 138 I CB 0.561 38.395 38.000 -0.276 0.000 1.399 138 I HN 0.598 nan 8.210 nan 0.000 0.535 139 Q N 8.058 127.809 119.800 -0.082 0.000 2.382 139 Q HA 0.184 4.526 4.340 0.003 0.000 0.229 139 Q C -1.516 174.461 176.000 -0.039 0.000 1.006 139 Q CA -1.782 54.000 55.803 -0.035 0.000 0.916 139 Q CB 0.073 28.796 28.738 -0.024 0.000 1.235 139 Q HN 0.346 nan 8.270 nan 0.000 0.512 140 P HA -0.206 nan 4.420 nan 0.000 0.217 140 P C 0.738 178.023 177.300 -0.025 0.000 1.148 140 P CA 1.673 64.760 63.100 -0.021 0.000 0.834 140 P CB 0.181 31.871 31.700 -0.017 0.000 0.783 141 D N -1.993 118.390 120.400 -0.030 0.000 2.317 141 D HA -0.023 4.619 4.640 0.003 0.000 0.211 141 D C 1.536 177.808 176.300 -0.047 0.000 0.966 141 D CA 1.498 55.479 54.000 -0.031 0.000 0.876 141 D CB -0.282 40.502 40.800 -0.026 0.000 0.927 141 D HN 0.276 nan 8.370 nan 0.000 0.519 142 G N 0.304 109.062 108.800 -0.071 0.000 2.909 142 G HA2 -0.224 3.738 3.960 0.003 0.000 0.198 142 G HA3 -0.224 3.738 3.960 0.003 0.000 0.198 142 G C 0.422 175.211 174.900 -0.185 0.000 1.124 142 G CA 0.275 45.308 45.100 -0.112 0.000 0.796 142 G HN 0.708 nan 8.290 nan 0.000 0.489 143 S N 0.423 116.046 115.700 -0.128 0.000 2.589 143 S HA 0.583 5.055 4.470 0.003 0.000 0.265 143 S C -0.008 174.493 174.600 -0.166 0.000 1.342 143 S CA -0.172 57.957 58.200 -0.119 0.000 1.005 143 S CB 0.825 64.008 63.200 -0.027 0.000 0.909 143 S HN 0.460 nan 8.310 nan 0.000 0.555 144 Y N 0.437 120.726 120.300 -0.018 0.000 2.320 144 Y HA 0.575 5.124 4.550 -0.002 0.000 0.324 144 Y C 0.922 176.808 175.900 -0.024 0.000 1.190 144 Y CA -0.412 57.674 58.100 -0.025 0.000 1.215 144 Y CB 1.111 39.548 38.460 -0.038 0.000 1.221 144 Y HN 0.679 nan 8.280 nan 0.000 0.486 145 R N 1.192 121.786 120.500 0.156 0.000 2.574 145 R HA 0.389 4.731 4.340 0.003 0.000 0.288 145 R C -1.087 175.245 176.300 0.054 0.000 1.004 145 R CA -0.590 55.556 56.100 0.078 0.000 0.895 145 R CB 1.577 31.908 30.300 0.051 0.000 1.191 145 R HN 0.695 nan 8.270 nan 0.000 0.444 146 S N 2.217 117.929 115.700 0.019 0.000 2.510 146 S HA 0.074 4.546 4.470 0.003 0.000 0.279 146 S C -0.519 174.082 174.600 0.002 0.000 1.284 146 S CA -0.068 58.123 58.200 -0.015 0.000 1.059 146 S CB 0.549 63.722 63.200 -0.045 0.000 0.901 146 S HN 0.603 nan 8.310 nan 0.000 0.491 147 E N 3.370 123.566 120.200 -0.006 0.000 2.266 147 E HA 0.305 4.657 4.350 0.003 0.000 0.268 147 E C -0.956 175.665 176.600 0.036 0.000 0.879 147 E CA -0.676 55.748 56.400 0.040 0.000 0.762 147 E CB 1.219 30.967 29.700 0.080 0.000 1.199 147 E HN 0.681 nan 8.360 nan 0.000 0.422 148 E N 3.084 123.340 120.200 0.095 0.000 2.343 148 E HA 0.443 4.795 4.350 0.003 0.000 0.269 148 E C -0.455 176.238 176.600 0.155 0.000 1.047 148 E CA -0.360 56.108 56.400 0.113 0.000 0.874 148 E CB 1.138 30.944 29.700 0.177 0.000 1.033 148 E HN 0.374 nan 8.360 nan 0.000 0.409 149 L N -0.433 120.870 121.223 0.133 0.000 2.622 149 L HA 0.518 4.860 4.340 0.003 0.000 0.258 149 L C -0.622 176.321 176.870 0.123 0.000 0.996 149 L CA -1.032 53.913 54.840 0.175 0.000 0.858 149 L CB 1.672 43.832 42.059 0.168 0.000 1.449 149 L HN 0.233 nan 8.230 nan 0.000 0.411 150 N N 0.831 119.607 118.700 0.126 0.000 2.407 150 N HA 0.330 5.072 4.740 0.003 0.000 0.182 150 N C -0.494 175.050 175.510 0.057 0.000 1.079 150 N CA 0.416 53.522 53.050 0.093 0.000 0.882 150 N CB 1.081 39.624 38.487 0.094 0.000 1.106 150 N HN 0.567 nan 8.380 nan 0.000 0.461 151 L N 0.409 121.666 121.223 0.056 0.000 2.482 151 L HA 0.552 4.894 4.340 0.003 0.000 0.263 151 L C -1.746 175.130 176.870 0.009 0.000 0.957 151 L CA -0.702 54.149 54.840 0.018 0.000 0.836 151 L CB 2.349 44.456 42.059 0.080 0.000 1.324 151 L HN -0.285 nan 8.230 nan 0.000 0.406 152 V N 5.729 125.575 119.914 -0.113 0.000 2.531 152 V HA 0.538 4.660 4.120 0.003 0.000 0.301 152 V C -0.562 175.598 176.094 0.110 0.000 1.034 152 V CA -0.542 61.731 62.300 -0.045 0.000 0.865 152 V CB 1.856 33.475 31.823 -0.339 0.000 0.995 152 V HN 0.502 nan 8.190 nan 0.000 0.424 153 I N 5.972 126.679 120.570 0.228 0.000 2.321 153 I HA 0.526 4.698 4.170 0.003 0.000 0.291 153 I C -0.141 176.207 176.117 0.386 0.000 0.998 153 I CA -0.165 61.323 61.300 0.313 0.000 1.227 153 I CB 1.279 39.494 38.000 0.358 0.000 1.368 153 I HN 0.548 nan 8.210 nan 0.000 0.466 154 I N 3.728 124.541 120.570 0.406 0.000 2.828 154 I HA 0.681 4.853 4.170 0.003 0.000 0.302 154 I C 0.584 176.928 176.117 0.378 0.000 1.101 154 I CA -0.541 60.986 61.300 0.378 0.000 1.031 154 I CB 2.282 40.508 38.000 0.377 0.000 1.231 154 I HN 0.621 nan 8.210 nan 0.000 0.427 155 G N 4.891 113.802 108.800 0.185 0.000 2.667 155 G HA2 0.327 4.289 3.960 0.003 0.000 0.250 155 G HA3 0.327 4.289 3.960 0.003 0.000 0.250 155 G C -2.646 172.399 174.900 0.241 0.000 1.212 155 G CA -0.787 44.421 45.100 0.180 0.000 0.874 155 G HN 0.457 nan 8.290 nan 0.000 0.561 156 P HA 0.121 nan 4.420 nan 0.000 0.274 156 P C 0.443 177.828 177.300 0.141 0.000 1.246 156 P CA -0.234 63.019 63.100 0.254 0.000 0.795 156 P CB 1.427 33.306 31.700 0.298 0.000 1.006 157 S N 0.964 116.719 115.700 0.091 0.000 2.218 157 S HA 0.321 4.793 4.470 0.003 0.000 0.225 157 S C 1.900 176.523 174.600 0.038 0.000 1.243 157 S CA 0.201 58.422 58.200 0.033 0.000 1.057 157 S CB -1.267 61.942 63.200 0.015 0.000 0.985 157 S HN 0.504 nan 8.310 nan 0.000 0.434 158 A N 1.403 124.255 122.820 0.053 0.000 1.859 158 A HA -0.094 4.228 4.320 0.003 0.000 0.217 158 A C 1.240 178.818 177.584 -0.010 0.000 1.198 158 A CA 2.058 54.172 52.037 0.128 0.000 0.629 158 A CB -1.453 17.688 19.000 0.234 0.000 0.830 158 A HN 0.753 nan 8.150 nan 0.000 0.446 159 D N -0.091 120.221 120.400 -0.147 0.000 2.383 159 D HA 0.263 4.905 4.640 0.003 0.000 0.245 159 D C 1.031 177.137 176.300 -0.323 0.000 1.263 159 D CA -0.134 53.539 54.000 -0.545 0.000 0.936 159 D CB -0.131 40.465 40.800 -0.340 0.000 1.053 159 D HN 0.368 nan 8.370 nan 0.000 0.507 160 I N 3.493 123.838 120.570 -0.376 0.000 2.315 160 I HA -0.276 3.896 4.170 0.003 0.000 0.251 160 I C 1.936 177.881 176.117 -0.286 0.000 1.125 160 I CA 0.993 62.131 61.300 -0.270 0.000 1.392 160 I CB -0.185 37.539 38.000 -0.460 0.000 1.065 160 I HN 0.572 nan 8.210 nan 0.000 0.424 161 I N -1.762 118.570 120.570 -0.397 0.000 3.861 161 I HA 0.081 4.253 4.170 0.003 0.000 0.329 161 I C 1.077 176.842 176.117 -0.587 0.000 1.321 161 I CA -0.004 60.945 61.300 -0.585 0.000 1.126 161 I CB -0.218 37.569 38.000 -0.355 0.000 1.018 161 I HN 0.140 nan 8.210 nan 0.000 0.407 162 Q N 2.433 122.057 119.800 -0.293 0.000 2.566 162 Q HA 0.250 4.592 4.340 0.003 0.000 0.221 162 Q C -1.181 174.898 176.000 0.132 0.000 1.195 162 Q CA -0.678 55.056 55.803 -0.116 0.000 0.967 162 Q CB 0.311 29.021 28.738 -0.046 0.000 1.337 162 Q HN 0.268 nan 8.270 nan 0.000 0.553 163 F N 2.513 122.573 119.950 0.184 0.000 2.389 163 F HA 0.371 4.900 4.527 0.002 0.000 0.337 163 F C 0.633 176.553 175.800 0.198 0.000 1.112 163 F CA -0.767 57.377 58.000 0.240 0.000 1.192 163 F CB 0.784 39.992 39.000 0.347 0.000 1.185 163 F HN 0.535 nan 8.300 nan 0.000 0.552 164 E N -0.359 120.089 120.200 0.414 0.000 2.417 164 E HA 0.405 4.757 4.350 0.003 0.000 0.280 164 E C -2.147 174.585 176.600 0.218 0.000 1.112 164 E CA -1.069 55.489 56.400 0.263 0.000 0.863 164 E CB 1.364 31.168 29.700 0.173 0.000 1.346 164 E HN 0.538 nan 8.360 nan 0.000 0.443 165 C N 2.027 121.411 119.300 0.140 0.000 2.321 165 C HA 0.623 5.085 4.460 0.003 0.000 0.323 165 C C -0.817 174.224 174.990 0.084 0.000 1.191 165 C CA -0.184 58.911 59.018 0.129 0.000 1.455 165 C CB -0.790 27.030 27.740 0.132 0.000 2.083 165 C HN 0.669 nan 8.230 nan 0.000 0.442 166 K N 3.937 124.399 120.400 0.103 0.000 2.395 166 K HA 0.950 5.272 4.320 0.003 0.000 0.245 166 K C -0.756 175.874 176.600 0.050 0.000 1.017 166 K CA -0.361 55.950 56.287 0.041 0.000 0.852 166 K CB 1.921 34.410 32.500 -0.018 0.000 1.311 166 K HN 0.620 nan 8.250 nan 0.000 0.452 167 S N -0.338 115.334 115.700 -0.047 0.000 2.643 167 S HA 0.558 5.030 4.470 0.003 0.000 0.270 167 S C -1.149 173.322 174.600 -0.215 0.000 1.166 167 S CA -1.040 57.134 58.200 -0.044 0.000 0.815 167 S CB 0.308 63.593 63.200 0.140 0.000 1.139 167 S HN 0.416 nan 8.310 nan 0.000 0.472 168 F N 1.289 121.318 119.950 0.132 0.000 2.394 168 F HA 0.658 5.186 4.527 0.002 0.000 0.340 168 F C 1.289 177.155 175.800 0.109 0.000 1.105 168 F CA 0.155 58.207 58.000 0.086 0.000 1.124 168 F CB 1.080 40.121 39.000 0.068 0.000 1.145 168 F HN 0.937 nan 8.300 nan 0.000 0.505 169 G N 0.668 109.625 108.800 0.261 0.000 2.476 169 G HA2 0.245 4.207 3.960 0.003 0.000 0.286 169 G HA3 0.245 4.207 3.960 0.003 0.000 0.286 169 G C -0.097 174.947 174.900 0.240 0.000 1.177 169 G CA -0.076 45.148 45.100 0.207 0.000 0.870 169 G HN 0.739 nan 8.290 nan 0.000 0.528 170 H N -0.052 119.082 119.070 0.106 0.000 2.312 170 H HA 0.245 4.803 4.556 0.003 0.000 0.327 170 H C 1.420 176.782 175.328 0.058 0.000 1.111 170 H CA 1.872 57.969 56.048 0.082 0.000 1.578 170 H CB 0.453 30.267 29.762 0.087 0.000 1.494 170 H HN 0.619 nan 8.280 nan 0.000 0.583 171 E N -1.437 118.677 120.200 -0.143 0.000 3.421 171 E HA 0.106 4.458 4.350 0.003 0.000 0.218 171 E C 0.641 177.212 176.600 -0.049 0.000 1.197 171 E CA 0.404 56.688 56.400 -0.194 0.000 0.900 171 E CB 0.333 29.807 29.700 -0.376 0.000 3.249 171 E HN 0.119 nan 8.360 nan 0.000 0.567 172 V N 2.560 122.456 119.914 -0.031 0.000 3.596 172 V HA 0.279 4.401 4.120 0.003 0.000 0.289 172 V C -0.342 175.766 176.094 0.025 0.000 1.336 172 V CA 0.211 62.514 62.300 0.004 0.000 1.137 172 V CB -0.208 31.616 31.823 0.001 0.000 0.966 172 V HN 0.111 nan 8.190 nan 0.000 0.428 173 L N 1.606 122.861 121.223 0.053 0.000 2.272 173 L HA 0.478 4.820 4.340 0.003 0.000 0.289 173 L C -0.217 176.682 176.870 0.049 0.000 1.032 173 L CA -0.277 54.580 54.840 0.028 0.000 0.810 173 L CB 1.210 43.287 42.059 0.031 0.000 1.205 173 L HN 0.228 nan 8.230 nan 0.000 0.422 174 N N 4.278 122.996 118.700 0.031 0.000 2.807 174 N HA 0.183 4.925 4.740 0.003 0.000 0.259 174 N C 1.167 176.724 175.510 0.079 0.000 1.149 174 N CA -0.314 52.779 53.050 0.072 0.000 1.042 174 N CB 0.674 39.213 38.487 0.087 0.000 1.367 174 N HN 0.588 nan 8.380 nan 0.000 0.516 175 L N 0.287 121.571 121.223 0.102 0.000 2.137 175 L HA -0.239 4.103 4.340 0.003 0.000 0.213 175 L C 2.419 179.402 176.870 0.188 0.000 1.085 175 L CA 1.409 56.336 54.840 0.146 0.000 0.760 175 L CB -0.789 41.389 42.059 0.199 0.000 0.893 175 L HN 0.642 nan 8.230 nan 0.000 0.434 176 T N -3.348 111.309 114.554 0.172 0.000 3.113 176 T HA -0.019 4.333 4.350 0.003 0.000 0.256 176 T C 1.444 176.262 174.700 0.196 0.000 1.131 176 T CA 0.241 62.451 62.100 0.183 0.000 1.074 176 T CB -0.029 68.932 68.868 0.154 0.000 0.944 176 T HN 0.398 nan 8.240 nan 0.000 0.516 177 R N 0.931 121.563 120.500 0.221 0.000 2.590 177 R HA 0.266 4.608 4.340 0.003 0.000 0.410 177 R C 0.707 177.270 176.300 0.438 0.000 1.010 177 R CA 0.017 56.325 56.100 0.346 0.000 1.155 177 R CB 0.175 30.659 30.300 0.307 0.000 1.455 177 R HN 0.381 nan 8.270 nan 0.000 0.567 178 N N -0.192 118.672 118.700 0.273 0.000 2.200 178 N HA 0.081 4.823 4.740 0.003 0.000 0.224 178 N C 0.964 176.616 175.510 0.237 0.000 1.179 178 N CA 0.542 53.692 53.050 0.166 0.000 0.877 178 N CB 1.148 39.565 38.487 -0.118 0.000 1.072 178 N HN 0.205 nan 8.380 nan 0.000 0.519 179 G N 0.241 109.277 108.800 0.393 0.000 2.253 179 G HA2 -0.380 3.581 3.960 0.003 0.000 0.251 179 G HA3 -0.380 3.581 3.960 0.003 0.000 0.251 179 G C 0.543 175.670 174.900 0.380 0.000 0.998 179 G CA 0.491 45.861 45.100 0.450 0.000 0.621 179 G HN 0.281 nan 8.290 nan 0.000 0.524 180 Y N 0.965 121.340 120.300 0.126 0.000 2.133 180 Y HA 0.353 4.904 4.550 0.003 0.000 0.287 180 Y C 2.268 178.295 175.900 0.212 0.000 1.134 180 Y CA 1.757 59.958 58.100 0.169 0.000 1.133 180 Y CB -0.795 37.781 38.460 0.194 0.000 0.987 180 Y HN 1.483 nan 8.280 nan 0.000 0.502 181 G N -0.524 108.501 108.800 0.375 0.000 2.746 181 G HA2 0.159 4.121 3.960 0.003 0.000 0.685 181 G HA3 0.159 4.121 3.960 0.003 0.000 0.685 181 G C -0.595 174.453 174.900 0.248 0.000 1.350 181 G CA -0.373 44.885 45.100 0.263 0.000 0.837 181 G HN 0.858 nan 8.290 nan 0.000 0.564 182 S N -1.487 114.337 115.700 0.206 0.000 2.565 182 S HA 0.772 5.244 4.470 0.003 0.000 0.269 182 S C -0.268 174.446 174.600 0.189 0.000 1.153 182 S CA 0.121 58.444 58.200 0.205 0.000 0.835 182 S CB 1.643 64.975 63.200 0.220 0.000 1.122 182 S HN 1.644 nan 8.310 nan 0.000 0.462 183 T N 3.341 118.014 114.554 0.199 0.000 2.908 183 T HA 0.198 4.550 4.350 0.003 0.000 0.301 183 T C -0.334 174.472 174.700 0.177 0.000 1.019 183 T CA 0.147 62.343 62.100 0.160 0.000 1.152 183 T CB 0.015 68.986 68.868 0.171 0.000 0.966 183 T HN 0.484 nan 8.240 nan 0.000 0.540 184 Q N 2.155 122.003 119.800 0.079 0.000 2.256 184 Q HA 0.370 4.712 4.340 0.003 0.000 0.257 184 Q C -1.113 174.876 176.000 -0.019 0.000 0.936 184 Q CA -0.380 55.486 55.803 0.105 0.000 0.903 184 Q CB 1.489 30.293 28.738 0.110 0.000 1.263 184 Q HN 0.652 nan 8.270 nan 0.000 0.440 185 Y N 1.502 121.858 120.300 0.092 0.000 2.328 185 Y HA 0.457 5.009 4.550 0.003 0.000 0.336 185 Y C 0.078 176.051 175.900 0.122 0.000 0.960 185 Y CA -0.481 57.686 58.100 0.112 0.000 1.134 185 Y CB 1.274 39.776 38.460 0.070 0.000 1.166 185 Y HN 0.413 nan 8.280 nan 0.000 0.464 186 I N 4.671 125.397 120.570 0.260 0.000 2.339 186 I HA 0.417 4.589 4.170 0.003 0.000 0.290 186 I C -0.154 176.147 176.117 0.307 0.000 0.994 186 I CA -0.801 60.646 61.300 0.244 0.000 1.191 186 I CB 1.172 39.273 38.000 0.168 0.000 1.343 186 I HN 0.453 nan 8.210 nan 0.000 0.458 187 R N 5.948 126.638 120.500 0.316 0.000 2.234 187 R HA 0.539 4.881 4.340 0.003 0.000 0.324 187 R C -1.128 175.414 176.300 0.404 0.000 1.054 187 R CA -0.182 56.131 56.100 0.355 0.000 0.912 187 R CB 0.928 31.422 30.300 0.324 0.000 1.030 187 R HN 0.479 nan 8.270 nan 0.000 0.455 188 F N 0.674 120.698 119.950 0.124 0.000 2.693 188 F HA 0.392 4.921 4.527 0.003 0.000 0.309 188 F C -1.464 174.286 175.800 -0.084 0.000 1.129 188 F CA -0.579 57.218 58.000 -0.337 0.000 0.948 188 F CB 2.147 40.956 39.000 -0.317 0.000 1.315 188 F HN 0.354 nan 8.300 nan 0.000 0.447 189 S N 4.253 118.987 115.700 -1.610 0.000 2.575 189 S HA 0.584 5.056 4.470 0.003 0.000 0.278 189 S C -2.637 171.252 174.600 -1.184 0.000 1.139 189 S CA -1.323 56.441 58.200 -0.728 0.000 0.954 189 S CB 2.251 65.585 63.200 0.224 0.000 1.054 189 S HN 0.526 nan 8.310 nan 0.000 0.483 190 P HA 0.271 nan 4.420 nan 0.000 0.261 190 P C -0.116 177.034 177.300 -0.250 0.000 1.268 190 P CA 0.134 62.988 63.100 -0.410 0.000 0.833 190 P CB 0.254 31.775 31.700 -0.297 0.000 1.231 191 D N -0.551 119.728 120.400 -0.201 0.000 2.339 191 D HA 0.153 4.794 4.640 0.003 0.000 0.217 191 D C 0.135 175.951 176.300 -0.806 0.000 1.050 191 D CA 0.588 54.345 54.000 -0.405 0.000 0.856 191 D CB 0.156 40.764 40.800 -0.319 0.000 0.922 191 D HN 0.215 nan 8.370 nan 0.000 0.518 192 F N -0.748 119.125 119.950 -0.129 0.000 2.626 192 F HA 0.442 4.970 4.527 0.002 0.000 0.311 192 F C 0.324 176.057 175.800 -0.111 0.000 1.088 192 F CA -0.816 57.096 58.000 -0.147 0.000 0.949 192 F CB 2.381 41.225 39.000 -0.261 0.000 1.322 192 F HN -0.449 nan 8.300 nan 0.000 0.461 193 T N 0.441 115.020 114.554 0.042 0.000 2.762 193 T HA 0.675 5.027 4.350 0.003 0.000 0.301 193 T C -1.738 172.850 174.700 -0.186 0.000 1.299 193 T CA -0.606 61.479 62.100 -0.025 0.000 1.005 193 T CB 0.767 69.824 68.868 0.316 0.000 1.377 193 T HN 0.267 nan 8.240 nan 0.000 0.504 194 F N 0.424 120.582 119.950 0.347 0.000 2.440 194 F HA 0.726 5.255 4.527 0.003 0.000 0.328 194 F C 1.152 177.204 175.800 0.421 0.000 1.070 194 F CA -0.686 57.499 58.000 0.308 0.000 1.011 194 F CB 1.254 40.408 39.000 0.256 0.000 1.226 194 F HN 0.652 nan 8.300 nan 0.000 0.491 195 G N 0.645 109.771 108.800 0.543 0.000 2.400 195 G HA2 0.654 4.615 3.960 0.003 0.000 0.333 195 G HA3 0.654 4.615 3.960 0.003 0.000 0.333 195 G C -1.812 173.367 174.900 0.464 0.000 1.143 195 G CA -0.556 44.842 45.100 0.496 0.000 0.914 195 G HN 0.561 nan 8.290 nan 0.000 0.480 196 F N -1.086 118.980 119.950 0.193 0.000 2.631 196 F HA 0.671 5.200 4.527 0.003 0.000 0.308 196 F C -0.589 175.309 175.800 0.163 0.000 1.097 196 F CA -1.638 56.460 58.000 0.163 0.000 0.952 196 F CB 1.299 40.388 39.000 0.147 0.000 1.307 196 F HN 0.419 nan 8.300 nan 0.000 0.450 197 E N 1.087 121.391 120.200 0.173 0.000 2.266 197 E HA 0.463 4.815 4.350 0.003 0.000 0.277 197 E C -1.221 175.499 176.600 0.200 0.000 1.018 197 E CA -0.619 55.838 56.400 0.096 0.000 0.840 197 E CB 1.760 31.519 29.700 0.099 0.000 1.082 197 E HN 0.605 nan 8.360 nan 0.000 0.395 198 E N 0.896 121.218 120.200 0.203 0.000 2.304 198 E HA 0.222 4.574 4.350 0.003 0.000 0.277 198 E C -1.764 174.970 176.600 0.222 0.000 0.898 198 E CA -0.518 56.022 56.400 0.233 0.000 0.764 198 E CB 1.686 31.512 29.700 0.210 0.000 1.216 198 E HN 0.221 nan 8.360 nan 0.000 0.419 199 S N 4.652 120.445 115.700 0.156 0.000 2.423 199 S HA 0.326 4.798 4.470 0.003 0.000 0.317 199 S C 0.357 175.034 174.600 0.128 0.000 1.065 199 S CA -0.534 57.746 58.200 0.133 0.000 1.111 199 S CB 0.195 63.452 63.200 0.095 0.000 0.968 199 S HN 0.567 nan 8.310 nan 0.000 0.474 200 L N 2.210 123.527 121.223 0.157 0.000 2.737 200 L HA 0.183 4.525 4.340 0.003 0.000 0.236 200 L C 0.484 177.418 176.870 0.107 0.000 1.219 200 L CA -0.123 54.801 54.840 0.141 0.000 1.021 200 L CB -0.217 41.959 42.059 0.194 0.000 1.291 200 L HN 0.483 nan 8.230 nan 0.000 0.470 201 E N 1.206 121.459 120.200 0.088 0.000 2.604 201 E HA -0.078 4.274 4.350 0.003 0.000 0.267 201 E C 0.827 177.461 176.600 0.057 0.000 0.970 201 E CA 0.332 56.771 56.400 0.065 0.000 0.956 201 E CB 1.373 31.105 29.700 0.054 0.000 0.939 201 E HN 0.131 nan 8.360 nan 0.000 0.465 202 V N -1.325 118.616 119.914 0.046 0.000 3.252 202 V HA 0.266 4.388 4.120 0.003 0.000 0.320 202 V C -0.129 175.982 176.094 0.029 0.000 1.459 202 V CA -0.237 62.086 62.300 0.038 0.000 1.095 202 V CB 0.277 32.121 31.823 0.036 0.000 0.997 202 V HN 0.268 nan 8.190 nan 0.000 0.469 203 D N 0.023 120.440 120.400 0.028 0.000 2.758 203 D HA 0.528 5.170 4.640 0.003 0.000 0.262 203 D C 1.159 177.472 176.300 0.021 0.000 1.113 203 D CA 0.114 54.127 54.000 0.022 0.000 1.114 203 D CB 1.219 42.031 40.800 0.020 0.000 1.363 203 D HN -0.099 nan 8.370 nan 0.000 0.617 204 T N -0.423 114.141 114.554 0.018 0.000 2.668 204 T HA -0.028 4.324 4.350 0.003 0.000 0.258 204 T C 0.601 175.312 174.700 0.018 0.000 1.051 204 T CA 1.057 63.167 62.100 0.017 0.000 1.155 204 T CB -0.508 68.368 68.868 0.013 0.000 0.864 204 T HN 0.541 nan 8.240 nan 0.000 0.413 205 N N 2.496 121.206 118.700 0.017 0.000 2.492 205 N HA 0.386 5.128 4.740 0.003 0.000 0.289 205 N C -3.005 172.517 175.510 0.020 0.000 1.133 205 N CA -2.020 51.041 53.050 0.018 0.000 0.961 205 N CB 0.426 38.921 38.487 0.014 0.000 1.186 205 N HN 0.098 nan 8.380 nan 0.000 0.493 206 P HA 0.205 nan 4.420 nan 0.000 0.287 206 P C -0.641 176.671 177.300 0.019 0.000 1.281 206 P CA -0.404 62.711 63.100 0.025 0.000 0.781 206 P CB 1.424 33.141 31.700 0.028 0.000 0.903 207 L N 3.840 125.074 121.223 0.018 0.000 2.919 207 L HA 0.212 4.554 4.340 0.003 0.000 0.169 207 L C 2.354 179.230 176.870 0.010 0.000 1.228 207 L CA 0.370 55.218 54.840 0.013 0.000 0.862 207 L CB -1.733 40.333 42.059 0.011 0.000 1.313 207 L HN 0.145 nan 8.230 nan 0.000 0.526 208 L N 0.247 121.476 121.223 0.010 0.000 2.127 208 L HA 0.168 4.510 4.340 0.003 0.000 0.211 208 L C 1.030 177.901 176.870 0.003 0.000 1.089 208 L CA 1.610 56.452 54.840 0.003 0.000 0.757 208 L CB -0.761 41.300 42.059 0.004 0.000 0.899 208 L HN 0.511 nan 8.230 nan 0.000 0.434 209 G N -2.181 106.628 108.800 0.014 0.000 2.660 209 G HA2 0.020 3.982 3.960 0.003 0.000 0.247 209 G HA3 0.020 3.982 3.960 0.003 0.000 0.247 209 G C -0.259 174.657 174.900 0.027 0.000 1.328 209 G CA -0.373 44.738 45.100 0.019 0.000 0.884 209 G HN 0.839 nan 8.290 nan 0.000 0.531 210 A N -0.152 122.687 122.820 0.031 0.000 2.388 210 A HA 0.756 5.078 4.320 0.003 0.000 0.257 210 A C 1.127 178.702 177.584 -0.014 0.000 1.095 210 A CA 1.150 53.217 52.037 0.050 0.000 0.791 210 A CB 0.426 19.466 19.000 0.067 0.000 1.029 210 A HN 2.382 nan 8.150 nan 0.000 0.489 211 G N 0.820 109.605 108.800 -0.025 0.000 2.504 211 G HA2 0.515 4.477 3.960 0.003 0.000 0.288 211 G HA3 0.515 4.477 3.960 0.003 0.000 0.288 211 G C -0.625 173.982 174.900 -0.487 0.000 1.182 211 G CA -0.654 44.255 45.100 -0.318 0.000 0.894 211 G HN 0.588 nan 8.290 nan 0.000 0.521 212 K N 0.545 120.567 120.400 -0.631 0.000 2.264 212 K HA 0.468 4.790 4.320 0.003 0.000 0.277 212 K C -0.943 175.144 176.600 -0.856 0.000 1.067 212 K CA 0.021 55.986 56.287 -0.537 0.000 0.900 212 K CB 0.741 33.041 32.500 -0.332 0.000 1.124 212 K HN 0.313 nan 8.250 nan 0.000 0.469 213 F N 0.690 120.274 119.950 -0.610 0.000 2.541 213 F HA 0.718 5.247 4.527 0.003 0.000 0.331 213 F C 0.387 175.728 175.800 -0.765 0.000 1.057 213 F CA -1.242 56.296 58.000 -0.771 0.000 0.975 213 F CB 1.662 40.127 39.000 -0.892 0.000 1.246 213 F HN 0.380 nan 8.300 nan 0.000 0.484 214 A N 0.553 123.179 122.820 -0.322 0.000 2.350 214 A HA 0.661 4.983 4.320 0.003 0.000 0.324 214 A C -0.620 177.243 177.584 0.465 0.000 1.118 214 A CA -0.639 51.364 52.037 -0.057 0.000 0.783 214 A CB 0.687 19.294 19.000 -0.655 0.000 1.236 214 A HN 0.663 nan 8.150 nan 0.000 0.457 215 T N 1.815 116.764 114.554 0.658 0.000 2.901 215 T HA 0.124 4.476 4.350 0.003 0.000 0.301 215 T C 0.012 175.011 174.700 0.498 0.000 1.012 215 T CA 0.315 62.742 62.100 0.546 0.000 1.135 215 T CB 0.300 69.441 68.868 0.455 0.000 0.936 215 T HN 0.632 nan 8.240 nan 0.000 0.539 216 D N 3.766 124.420 120.400 0.422 0.000 2.339 216 D HA 0.110 4.752 4.640 0.003 0.000 0.256 216 D C -1.490 174.992 176.300 0.302 0.000 1.214 216 D CA -2.204 52.048 54.000 0.419 0.000 0.877 216 D CB 1.478 42.428 40.800 0.251 0.000 1.111 216 D HN 0.130 nan 8.370 nan 0.000 0.478 217 P HA -0.183 nan 4.420 nan 0.000 0.217 217 P C 0.905 178.284 177.300 0.131 0.000 1.148 217 P CA 1.497 64.742 63.100 0.242 0.000 0.834 217 P CB 0.197 31.961 31.700 0.107 0.000 0.783 218 A N -1.023 121.792 122.820 -0.008 0.000 2.015 218 A HA -0.119 4.203 4.320 0.003 0.000 0.219 218 A C 2.265 179.788 177.584 -0.101 0.000 1.163 218 A CA 1.452 53.382 52.037 -0.178 0.000 0.646 218 A CB -1.488 17.235 19.000 -0.461 0.000 0.806 218 A HN 0.066 nan 8.150 nan 0.000 0.448 219 V N -0.428 119.503 119.914 0.028 0.000 2.379 219 V HA -0.186 3.936 4.120 0.003 0.000 0.245 219 V C 2.726 178.870 176.094 0.084 0.000 1.044 219 V CA 2.376 64.758 62.300 0.137 0.000 1.036 219 V CB -1.175 30.762 31.823 0.189 0.000 0.664 219 V HN 0.590 nan 8.190 nan 0.000 0.453 220 T N 0.726 115.369 114.554 0.148 0.000 2.708 220 T HA -0.206 4.146 4.350 0.003 0.000 0.266 220 T C 1.907 176.623 174.700 0.028 0.000 1.037 220 T CA 1.882 64.110 62.100 0.213 0.000 1.146 220 T CB -0.374 68.779 68.868 0.476 0.000 0.865 220 T HN 0.279 nan 8.240 nan 0.000 0.435 221 L N 1.591 122.665 121.223 -0.249 0.000 1.994 221 L HA 0.032 4.374 4.340 0.003 0.000 0.208 221 L C 2.675 179.268 176.870 -0.460 0.000 1.071 221 L CA 2.031 56.466 54.840 -0.675 0.000 0.745 221 L CB -1.196 40.287 42.059 -0.959 0.000 0.892 221 L HN 0.238 nan 8.230 nan 0.000 0.431 222 A N -1.253 121.301 122.820 -0.443 0.000 1.917 222 A HA -0.358 3.964 4.320 0.003 0.000 0.219 222 A C 2.289 179.648 177.584 -0.374 0.000 1.182 222 A CA 2.067 53.728 52.037 -0.627 0.000 0.633 222 A CB -1.234 17.111 19.000 -1.092 0.000 0.819 222 A HN 0.789 nan 8.150 nan 0.000 0.448 223 H N -0.810 118.114 119.070 -0.242 0.000 2.319 223 H HA -0.171 4.387 4.556 0.003 0.000 0.297 223 H C 2.031 177.294 175.328 -0.108 0.000 1.097 223 H CA 2.156 58.137 56.048 -0.111 0.000 1.285 223 H CB -0.032 29.764 29.762 0.058 0.000 1.368 223 H HN 0.401 nan 8.280 nan 0.000 0.495 224 E N 0.339 120.627 120.200 0.146 0.000 2.110 224 E HA -0.099 4.253 4.350 0.003 0.000 0.193 224 E C 2.349 178.939 176.600 -0.017 0.000 0.988 224 E CA 1.057 57.552 56.400 0.158 0.000 0.804 224 E CB -0.221 29.532 29.700 0.087 0.000 0.745 224 E HN 0.573 nan 8.360 nan 0.000 0.458 225 L N -0.171 120.952 121.223 -0.167 0.000 2.217 225 L HA -0.063 4.279 4.340 0.003 0.000 0.211 225 L C 2.204 178.961 176.870 -0.188 0.000 1.107 225 L CA 0.557 55.294 54.840 -0.172 0.000 0.783 225 L CB -0.268 41.630 42.059 -0.269 0.000 0.919 225 L HN 0.152 nan 8.230 nan 0.000 0.442 226 I N -1.108 119.293 120.570 -0.281 0.000 2.252 226 I HA -0.264 3.908 4.170 0.003 0.000 0.245 226 I C 2.645 178.395 176.117 -0.611 0.000 1.102 226 I CA 0.892 61.956 61.300 -0.394 0.000 1.385 226 I CB -0.448 37.313 38.000 -0.398 0.000 1.064 226 I HN 0.312 nan 8.210 nan 0.000 0.414 227 H N 0.815 119.660 119.070 -0.375 0.000 2.321 227 H HA -0.094 4.464 4.556 0.003 0.000 0.300 227 H C 2.366 177.625 175.328 -0.114 0.000 1.087 227 H CA 1.656 57.558 56.048 -0.243 0.000 1.319 227 H CB -0.299 29.426 29.762 -0.060 0.000 1.379 227 H HN 0.337 nan 8.280 nan 0.000 0.501 228 A N 0.701 123.560 122.820 0.066 0.000 1.908 228 A HA -0.138 4.184 4.320 0.003 0.000 0.218 228 A C 2.854 180.508 177.584 0.117 0.000 1.181 228 A CA 1.764 53.858 52.037 0.095 0.000 0.627 228 A CB -1.192 17.852 19.000 0.074 0.000 0.818 228 A HN 0.485 nan 8.150 nan 0.000 0.445 229 G N -1.066 107.762 108.800 0.047 0.000 2.440 229 G HA2 -0.252 3.710 3.960 0.003 0.000 0.218 229 G HA3 -0.252 3.710 3.960 0.003 0.000 0.218 229 G C 1.369 176.444 174.900 0.291 0.000 1.154 229 G CA 1.217 46.413 45.100 0.160 0.000 0.767 229 G HN 0.807 nan 8.290 nan 0.000 0.552 230 H N 0.053 119.209 119.070 0.144 0.000 2.321 230 H HA 0.033 4.591 4.556 0.003 0.000 0.300 230 H C 3.007 178.439 175.328 0.172 0.000 1.087 230 H CA 0.911 57.021 56.048 0.104 0.000 1.319 230 H CB 0.080 29.870 29.762 0.047 0.000 1.379 230 H HN 0.224 nan 8.280 nan 0.000 0.501 231 R N 0.616 121.297 120.500 0.301 0.000 2.081 231 R HA -0.096 4.246 4.340 0.003 0.000 0.235 231 R C 2.337 178.781 176.300 0.239 0.000 1.131 231 R CA 1.014 57.257 56.100 0.239 0.000 0.960 231 R CB -0.286 30.131 30.300 0.194 0.000 0.856 231 R HN 0.277 nan 8.270 nan 0.000 0.436 232 L N -0.554 120.813 121.223 0.240 0.000 2.191 232 L HA -0.161 4.181 4.340 0.003 0.000 0.212 232 L C 1.275 178.180 176.870 0.058 0.000 1.103 232 L CA 1.103 56.032 54.840 0.148 0.000 0.769 232 L CB -0.113 42.013 42.059 0.110 0.000 0.908 232 L HN 0.192 nan 8.230 nan 0.000 0.438 233 Y N -0.535 119.889 120.300 0.206 0.000 2.468 233 Y HA 0.254 4.806 4.550 0.003 0.000 0.268 233 Y C 1.726 177.840 175.900 0.356 0.000 1.177 233 Y CA 0.167 58.430 58.100 0.271 0.000 1.265 233 Y CB 0.130 38.759 38.460 0.282 0.000 1.103 233 Y HN 0.175 nan 8.280 nan 0.000 0.522 234 G N 1.785 110.805 108.800 0.367 0.000 2.203 234 G HA2 -0.325 3.637 3.960 0.003 0.000 0.263 234 G HA3 -0.325 3.637 3.960 0.003 0.000 0.263 234 G C 0.680 175.703 174.900 0.203 0.000 1.012 234 G CA 0.863 46.156 45.100 0.321 0.000 0.749 234 G HN 0.660 nan 8.290 nan 0.000 0.512 235 I N -2.736 117.841 120.570 0.011 0.000 3.877 235 I HA 0.756 4.928 4.170 0.003 0.000 0.332 235 I C 1.010 176.813 176.117 -0.523 0.000 1.525 235 I CA -0.248 60.649 61.300 -0.672 0.000 1.146 235 I CB 0.322 37.997 38.000 -0.542 0.000 1.137 235 I HN 0.287 nan 8.210 nan 0.000 0.424 236 A N 2.080 124.831 122.820 -0.114 0.000 2.445 236 A HA 0.506 4.828 4.320 0.003 0.000 0.242 236 A C 0.245 177.801 177.584 -0.048 0.000 1.075 236 A CA -0.192 51.831 52.037 -0.023 0.000 0.777 236 A CB 0.307 19.371 19.000 0.107 0.000 1.013 236 A HN 0.344 nan 8.150 nan 0.000 0.493 237 I N 2.596 123.082 120.570 -0.140 0.000 2.441 237 I HA 0.054 4.226 4.170 0.003 0.000 0.287 237 I C 0.891 176.912 176.117 -0.160 0.000 1.049 237 I CA -0.477 60.631 61.300 -0.320 0.000 1.381 237 I CB 0.186 37.835 38.000 -0.584 0.000 1.409 237 I HN 0.708 nan 8.210 nan 0.000 0.523 238 N N 9.102 127.702 118.700 -0.167 0.000 2.294 238 N HA -0.044 4.698 4.740 0.003 0.000 0.263 238 N C -1.567 173.911 175.510 -0.053 0.000 1.281 238 N CA -0.607 52.398 53.050 -0.074 0.000 0.846 238 N CB 1.084 39.524 38.487 -0.078 0.000 1.061 238 N HN 0.350 nan 8.380 nan 0.000 0.478 239 P HA -0.084 nan 4.420 nan 0.000 0.234 239 P C 0.189 177.488 177.300 -0.002 0.000 1.167 239 P CA 0.806 63.908 63.100 0.004 0.000 0.763 239 P CB 0.009 31.718 31.700 0.016 0.000 0.835 240 N N -0.808 117.884 118.700 -0.014 0.000 2.398 240 N HA -0.040 4.702 4.740 0.003 0.000 0.188 240 N C 0.460 175.952 175.510 -0.031 0.000 1.122 240 N CA 0.110 53.151 53.050 -0.015 0.000 0.866 240 N CB -0.367 38.113 38.487 -0.011 0.000 0.970 240 N HN -0.154 nan 8.380 nan 0.000 0.462 241 R N 1.427 121.901 120.500 -0.044 0.000 2.287 241 R HA 0.294 4.636 4.340 0.003 0.000 0.327 241 R C -0.485 175.748 176.300 -0.112 0.000 1.109 241 R CA -0.573 55.483 56.100 -0.073 0.000 1.013 241 R CB 0.336 30.596 30.300 -0.066 0.000 1.126 241 R HN 0.201 nan 8.270 nan 0.000 0.503 242 V N -0.327 119.488 119.914 -0.164 0.000 2.864 242 V HA 0.708 4.830 4.120 0.003 0.000 0.314 242 V C -0.561 175.379 176.094 -0.257 0.000 1.073 242 V CA -1.101 61.106 62.300 -0.155 0.000 0.956 242 V CB 2.058 33.869 31.823 -0.019 0.000 1.023 242 V HN 0.272 nan 8.190 nan 0.000 0.435 243 F N 1.680 121.676 119.950 0.075 0.000 2.470 243 F HA 0.698 5.227 4.527 0.003 0.000 0.329 243 F C 0.353 176.158 175.800 0.007 0.000 1.072 243 F CA -0.587 57.434 58.000 0.035 0.000 0.989 243 F CB 1.833 40.833 39.000 0.001 0.000 1.193 243 F HN 0.618 nan 8.300 nan 0.000 0.481 244 K N 2.138 122.659 120.400 0.202 0.000 2.182 244 K HA 0.765 5.087 4.320 0.003 0.000 0.262 244 K C -1.628 174.982 176.600 0.016 0.000 0.957 244 K CA -0.660 55.681 56.287 0.088 0.000 0.842 244 K CB 1.563 34.103 32.500 0.067 0.000 1.099 244 K HN 0.576 nan 8.250 nan 0.000 0.438 245 V N 0.855 120.756 119.914 -0.020 0.000 2.888 245 V HA 0.703 4.825 4.120 0.003 0.000 0.309 245 V C -1.099 174.952 176.094 -0.071 0.000 1.114 245 V CA -0.818 61.423 62.300 -0.098 0.000 0.940 245 V CB 1.745 33.486 31.823 -0.136 0.000 1.021 245 V HN 1.008 nan 8.190 nan 0.000 0.426 246 N N 1.254 119.894 118.700 -0.099 0.000 4.104 246 N HA 0.150 4.892 4.740 0.003 0.000 0.214 246 N C 0.532 175.979 175.510 -0.106 0.000 1.270 246 N CA 0.341 53.342 53.050 -0.082 0.000 0.894 246 N CB 2.164 40.605 38.487 -0.077 0.000 1.495 246 N HN 0.960 nan 8.380 nan 0.000 0.506 247 T N -1.018 113.478 114.554 -0.096 0.000 2.770 247 T HA 0.093 4.445 4.350 0.003 0.000 0.258 247 T C 0.724 175.335 174.700 -0.149 0.000 1.039 247 T CA 0.959 62.999 62.100 -0.099 0.000 1.143 247 T CB -0.268 68.560 68.868 -0.067 0.000 0.866 247 T HN 0.582 nan 8.240 nan 0.000 0.428 248 N N 1.669 120.237 118.700 -0.220 0.000 2.535 248 N HA 0.522 5.264 4.740 0.003 0.000 0.294 248 N C -0.580 174.537 175.510 -0.655 0.000 1.408 248 N CA -0.464 52.350 53.050 -0.393 0.000 0.927 248 N CB 0.614 38.867 38.487 -0.390 0.000 1.276 248 N HN 0.477 nan 8.380 nan 0.000 0.505 249 A N 0.764 123.355 122.820 -0.382 0.000 2.535 249 A HA 0.030 4.352 4.320 0.003 0.000 0.290 249 A C 0.436 177.846 177.584 -0.291 0.000 1.270 249 A CA -0.016 51.842 52.037 -0.299 0.000 0.937 249 A CB -0.398 18.522 19.000 -0.133 0.000 1.096 249 A HN 0.374 nan 8.150 nan 0.000 0.534 250 Y N 1.997 122.208 120.300 -0.149 0.000 2.044 250 Y HA 0.035 4.587 4.550 0.003 0.000 0.264 250 Y C 0.703 176.513 175.900 -0.151 0.000 1.111 250 Y CA 2.347 60.286 58.100 -0.269 0.000 1.088 250 Y CB -0.625 37.479 38.460 -0.593 0.000 0.981 250 Y HN 0.821 nan 8.280 nan 0.000 0.478 251 Y N -3.022 117.397 120.300 0.199 0.000 2.521 251 Y HA 0.418 4.970 4.550 0.003 0.000 0.326 251 Y C -0.524 175.426 175.900 0.083 0.000 1.176 251 Y CA -2.532 55.630 58.100 0.105 0.000 1.079 251 Y CB 0.561 39.073 38.460 0.087 0.000 1.341 251 Y HN 0.304 nan 8.280 nan 0.000 0.456 252 E N 5.256 125.616 120.200 0.267 0.000 2.663 252 E HA -0.061 4.291 4.350 0.003 0.000 0.190 252 E C -1.032 175.639 176.600 0.119 0.000 1.367 252 E CA 0.548 57.055 56.400 0.178 0.000 0.699 252 E CB -0.525 29.299 29.700 0.207 0.000 1.132 252 E HN 0.806 nan 8.360 nan 0.000 0.402 253 M N -0.348 119.306 119.600 0.089 0.000 3.968 253 M HA -0.151 4.331 4.480 0.003 0.000 0.158 253 M C -1.030 175.302 176.300 0.054 0.000 1.518 253 M CA 1.164 56.502 55.300 0.064 0.000 1.072 253 M CB -2.317 30.317 32.600 0.058 0.000 1.340 253 M HN 0.263 nan 8.290 nan 0.000 0.278 254 S N 0.953 116.675 115.700 0.038 0.000 2.605 254 S HA 0.870 5.342 4.470 0.003 0.000 0.308 254 S C 0.613 175.219 174.600 0.010 0.000 1.113 254 S CA 0.016 58.227 58.200 0.018 0.000 1.049 254 S CB 2.163 65.353 63.200 -0.017 0.000 1.001 254 S HN 1.577 nan 8.310 nan 0.000 0.480 255 G N 2.164 110.976 108.800 0.020 0.000 2.728 255 G HA2 -0.112 3.850 3.960 0.003 0.000 0.686 255 G HA3 -0.112 3.850 3.960 0.003 0.000 0.686 255 G C -0.785 174.144 174.900 0.049 0.000 1.337 255 G CA -1.163 43.957 45.100 0.033 0.000 0.861 255 G HN 0.625 nan 8.290 nan 0.000 0.597 256 L N 1.231 122.497 121.223 0.073 0.000 2.536 256 L HA 0.258 4.600 4.340 0.003 0.000 0.294 256 L C 1.499 178.415 176.870 0.077 0.000 1.257 256 L CA 1.242 56.131 54.840 0.081 0.000 0.850 256 L CB 0.251 42.379 42.059 0.115 0.000 1.105 256 L HN 0.860 nan 8.230 nan 0.000 0.517 257 E N 1.289 121.537 120.200 0.080 0.000 2.227 257 E HA 0.692 5.044 4.350 0.003 0.000 0.268 257 E C -1.370 175.298 176.600 0.114 0.000 0.990 257 E CA -0.965 55.489 56.400 0.089 0.000 0.856 257 E CB 1.808 31.551 29.700 0.072 0.000 1.159 257 E HN 0.218 nan 8.360 nan 0.000 0.401 258 V N 1.400 121.395 119.914 0.136 0.000 2.709 258 V HA 0.276 4.398 4.120 0.003 0.000 0.308 258 V C -0.002 176.183 176.094 0.151 0.000 1.062 258 V CA -0.931 61.456 62.300 0.146 0.000 0.901 258 V CB 1.637 33.546 31.823 0.143 0.000 1.003 258 V HN 0.891 nan 8.190 nan 0.000 0.425 259 S N 3.247 119.012 115.700 0.109 0.000 2.603 259 S HA 0.323 4.794 4.470 0.003 0.000 0.268 259 S C 0.809 175.538 174.600 0.216 0.000 1.317 259 S CA -0.095 58.172 58.200 0.112 0.000 1.012 259 S CB 0.607 63.864 63.200 0.093 0.000 0.926 259 S HN 0.627 nan 8.310 nan 0.000 0.539 260 F N 1.388 121.354 119.950 0.027 0.000 2.134 260 F HA -0.021 4.508 4.527 0.003 0.000 0.299 260 F C 2.437 178.319 175.800 0.136 0.000 1.097 260 F CA 1.869 59.976 58.000 0.179 0.000 1.264 260 F CB -0.482 38.531 39.000 0.021 0.000 1.001 260 F HN 0.726 nan 8.300 nan 0.000 0.479 261 E N 0.531 120.956 120.200 0.375 0.000 2.038 261 E HA -0.204 4.148 4.350 0.003 0.000 0.195 261 E C 2.188 178.951 176.600 0.272 0.000 1.000 261 E CA 1.473 58.050 56.400 0.295 0.000 0.803 261 E CB -0.274 29.564 29.700 0.230 0.000 0.750 261 E HN 0.423 nan 8.360 nan 0.000 0.448 262 E N 0.546 120.848 120.200 0.170 0.000 2.038 262 E HA -0.177 4.175 4.350 0.003 0.000 0.195 262 E C 2.252 178.771 176.600 -0.135 0.000 1.000 262 E CA 0.459 56.835 56.400 -0.041 0.000 0.803 262 E CB -0.611 28.845 29.700 -0.406 0.000 0.750 262 E HN 0.141 nan 8.360 nan 0.000 0.448 263 L N 1.672 122.853 121.223 -0.071 0.000 2.012 263 L HA -0.185 4.157 4.340 0.003 0.000 0.210 263 L C 2.611 179.512 176.870 0.053 0.000 1.073 263 L CA 1.855 56.690 54.840 -0.009 0.000 0.748 263 L CB -0.545 41.523 42.059 0.015 0.000 0.891 263 L HN 0.063 nan 8.230 nan 0.000 0.431 264 R N -1.335 119.207 120.500 0.070 0.000 2.083 264 R HA -0.180 4.162 4.340 0.003 0.000 0.237 264 R C 1.948 178.299 176.300 0.085 0.000 1.137 264 R CA 2.175 58.327 56.100 0.085 0.000 0.951 264 R CB -0.629 29.785 30.300 0.189 0.000 0.851 264 R HN 0.396 nan 8.270 nan 0.000 0.434 265 T N 0.736 115.340 114.554 0.083 0.000 2.746 265 T HA -0.137 4.215 4.350 0.003 0.000 0.267 265 T C 1.356 176.055 174.700 -0.000 0.000 1.039 265 T CA 1.484 63.553 62.100 -0.052 0.000 1.142 265 T CB -0.370 68.234 68.868 -0.439 0.000 0.866 265 T HN 0.271 nan 8.240 nan 0.000 0.444 266 F N 1.607 121.550 119.950 -0.011 0.000 2.113 266 F HA 0.201 4.729 4.527 0.003 0.000 0.297 266 F C 1.680 177.505 175.800 0.041 0.000 1.103 266 F CA 1.268 59.330 58.000 0.104 0.000 1.248 266 F CB -0.695 38.405 39.000 0.167 0.000 0.999 266 F HN 0.401 nan 8.300 nan 0.000 0.475 267 G N -0.338 108.528 108.800 0.110 0.000 2.553 267 G HA2 0.233 4.195 3.960 0.003 0.000 0.242 267 G HA3 0.233 4.195 3.960 0.003 0.000 0.242 267 G C 0.551 175.453 174.900 0.004 0.000 1.277 267 G CA -0.029 45.057 45.100 -0.022 0.000 0.910 267 G HN 1.647 nan 8.290 nan 0.000 0.576 268 G N -2.528 106.196 108.800 -0.127 0.000 2.750 268 G HA2 0.004 3.966 3.960 0.003 0.000 0.228 268 G HA3 0.004 3.966 3.960 0.003 0.000 0.228 268 G C 0.649 175.428 174.900 -0.201 0.000 1.367 268 G CA 0.828 45.828 45.100 -0.167 0.000 0.871 268 G HN 1.815 nan 8.290 nan 0.000 0.560 269 H N 0.608 119.615 119.070 -0.106 0.000 2.426 269 H HA -0.093 4.465 4.556 0.003 0.000 0.298 269 H C 2.409 177.419 175.328 -0.530 0.000 1.107 269 H CA 1.962 57.866 56.048 -0.240 0.000 1.298 269 H CB -0.134 29.528 29.762 -0.166 0.000 1.377 269 H HN 0.574 nan 8.280 nan 0.000 0.519 270 D N 0.894 121.123 120.400 -0.285 0.000 2.092 270 D HA -0.128 4.514 4.640 0.003 0.000 0.193 270 D C 2.281 178.258 176.300 -0.538 0.000 0.994 270 D CA 1.258 54.957 54.000 -0.502 0.000 0.828 270 D CB -0.429 40.430 40.800 0.098 0.000 0.963 270 D HN 0.321 nan 8.370 nan 0.000 0.450 271 A N 1.256 123.941 122.820 -0.225 0.000 2.093 271 A HA -0.215 4.107 4.320 0.003 0.000 0.222 271 A C 1.949 179.374 177.584 -0.264 0.000 1.162 271 A CA 1.347 53.270 52.037 -0.189 0.000 0.655 271 A CB -0.385 18.553 19.000 -0.104 0.000 0.805 271 A HN 0.012 nan 8.150 nan 0.000 0.461 272 K N -0.828 119.346 120.400 -0.377 0.000 2.555 272 K HA 0.012 4.334 4.320 0.003 0.000 0.193 272 K C 0.037 176.470 176.600 -0.278 0.000 1.032 272 K CA 0.277 56.384 56.287 -0.301 0.000 1.004 272 K CB -0.343 31.990 32.500 -0.279 0.000 0.804 272 K HN 0.551 nan 8.250 nan 0.000 0.496 273 F N 0.651 120.463 119.950 -0.230 0.000 2.716 273 F HA 0.167 4.696 4.527 0.003 0.000 0.301 273 F C 0.548 176.056 175.800 -0.486 0.000 1.210 273 F CA -0.027 57.762 58.000 -0.351 0.000 1.422 273 F CB -0.483 38.239 39.000 -0.464 0.000 1.073 273 F HN -0.185 nan 8.300 nan 0.000 0.525 274 I N -0.201 120.269 120.570 -0.168 0.000 2.476 274 I HA 0.131 4.303 4.170 0.003 0.000 0.281 274 I C -0.312 175.837 176.117 0.053 0.000 1.040 274 I CA -1.043 60.211 61.300 -0.077 0.000 1.094 274 I CB 1.254 39.172 38.000 -0.137 0.000 1.219 274 I HN -0.207 nan 8.210 nan 0.000 0.450 275 D N 3.495 123.953 120.400 0.096 0.000 2.548 275 D HA -0.035 4.607 4.640 0.003 0.000 0.231 275 D C 1.206 177.564 176.300 0.096 0.000 1.142 275 D CA 0.732 54.783 54.000 0.085 0.000 0.866 275 D CB 1.111 41.964 40.800 0.088 0.000 1.190 275 D HN 0.449 nan 8.370 nan 0.000 0.469 276 S N 2.123 117.862 115.700 0.064 0.000 2.419 276 S HA -0.156 4.316 4.470 0.003 0.000 0.235 276 S C 1.859 176.492 174.600 0.055 0.000 1.019 276 S CA 0.537 58.774 58.200 0.062 0.000 0.982 276 S CB -0.162 63.060 63.200 0.036 0.000 0.789 276 S HN 0.490 nan 8.310 nan 0.000 0.490 277 L N 1.029 122.276 121.223 0.039 0.000 2.005 277 L HA -0.173 4.169 4.340 0.003 0.000 0.207 277 L C 2.741 179.602 176.870 -0.015 0.000 1.072 277 L CA 1.336 56.180 54.840 0.007 0.000 0.744 277 L CB -0.558 41.502 42.059 0.001 0.000 0.895 277 L HN 0.334 nan 8.230 nan 0.000 0.433 278 Q N -0.589 119.225 119.800 0.024 0.000 2.096 278 Q HA -0.256 4.086 4.340 0.003 0.000 0.204 278 Q C 2.162 178.164 176.000 0.004 0.000 0.982 278 Q CA 1.467 57.258 55.803 -0.021 0.000 0.850 278 Q CB -0.170 28.701 28.738 0.222 0.000 0.901 278 Q HN 0.367 nan 8.270 nan 0.000 0.422 279 E N 0.918 121.247 120.200 0.214 0.000 2.150 279 E HA -0.171 4.181 4.350 0.003 0.000 0.193 279 E C 1.297 178.016 176.600 0.199 0.000 0.985 279 E CA 0.827 57.428 56.400 0.335 0.000 0.814 279 E CB -0.063 29.811 29.700 0.290 0.000 0.752 279 E HN 0.390 nan 8.360 nan 0.000 0.466 280 N N -0.279 118.461 118.700 0.068 0.000 2.416 280 N HA -0.073 4.669 4.740 0.003 0.000 0.177 280 N C 1.504 176.987 175.510 -0.046 0.000 1.036 280 N CA 0.176 53.232 53.050 0.009 0.000 0.901 280 N CB 0.286 38.768 38.487 -0.009 0.000 0.976 280 N HN 0.159 nan 8.380 nan 0.000 0.444 281 E N -0.157 119.964 120.200 -0.132 0.000 2.072 281 E HA -0.146 4.206 4.350 0.003 0.000 0.191 281 E C 1.206 177.702 176.600 -0.173 0.000 0.985 281 E CA 0.951 57.219 56.400 -0.220 0.000 0.801 281 E CB -0.042 29.417 29.700 -0.403 0.000 0.750 281 E HN 0.363 nan 8.360 nan 0.000 0.452 282 F N 1.086 121.027 119.950 -0.015 0.000 2.146 282 F HA -0.058 4.471 4.527 0.004 0.000 0.298 282 F C 2.435 178.268 175.800 0.054 0.000 1.096 282 F CA 0.794 58.782 58.000 -0.019 0.000 1.275 282 F CB -0.539 38.539 39.000 0.130 0.000 1.008 282 F HN -0.078 nan 8.300 nan 0.000 0.480 283 R N 0.469 121.045 120.500 0.126 0.000 2.091 283 R HA -0.175 4.167 4.340 0.003 0.000 0.238 283 R C 2.173 178.480 176.300 0.012 0.000 1.136 283 R CA 1.260 57.238 56.100 -0.203 0.000 0.959 283 R CB -0.629 29.520 30.300 -0.253 0.000 0.856 283 R HN 0.242 nan 8.270 nan 0.000 0.437 284 L N 0.310 121.530 121.223 -0.005 0.000 2.072 284 L HA -0.181 4.161 4.340 0.003 0.000 0.205 284 L C 2.195 179.071 176.870 0.009 0.000 1.079 284 L CA 1.652 56.483 54.840 -0.015 0.000 0.752 284 L CB -1.245 40.797 42.059 -0.029 0.000 0.906 284 L HN 0.221 nan 8.230 nan 0.000 0.436 285 Y N -0.232 119.991 120.300 -0.129 0.000 2.128 285 Y HA -0.326 4.226 4.550 0.003 0.000 0.284 285 Y C 2.390 178.153 175.900 -0.229 0.000 1.154 285 Y CA 2.021 59.993 58.100 -0.213 0.000 1.149 285 Y CB -0.461 37.809 38.460 -0.316 0.000 0.976 285 Y HN 0.184 nan 8.280 nan 0.000 0.505 286 Y N -1.865 118.519 120.300 0.141 0.000 2.516 286 Y HA -0.121 4.431 4.550 0.003 0.000 0.291 286 Y C 2.086 177.761 175.900 -0.376 0.000 1.131 286 Y CA 0.752 58.880 58.100 0.046 0.000 1.281 286 Y CB -1.029 37.639 38.460 0.346 0.000 1.013 286 Y HN 0.336 nan 8.280 nan 0.000 0.554 287 Y N 0.964 120.863 120.300 -0.668 0.000 2.220 287 Y HA -0.163 4.389 4.550 0.003 0.000 0.291 287 Y C 1.626 177.177 175.900 -0.582 0.000 1.129 287 Y CA 1.559 58.897 58.100 -1.270 0.000 1.161 287 Y CB -0.609 37.274 38.460 -0.961 0.000 0.997 287 Y HN 0.081 nan 8.280 nan 0.000 0.522 288 N N -0.207 118.237 118.700 -0.426 0.000 2.188 288 N HA -0.149 4.593 4.740 0.003 0.000 0.184 288 N C 1.656 176.978 175.510 -0.313 0.000 1.018 288 N CA 1.197 54.019 53.050 -0.381 0.000 0.858 288 N CB -0.035 38.289 38.487 -0.272 0.000 0.989 288 N HN 0.111 nan 8.380 nan 0.000 0.426 289 K N 0.379 120.632 120.400 -0.244 0.000 2.057 289 K HA -0.054 4.268 4.320 0.003 0.000 0.207 289 K C 1.548 178.149 176.600 0.001 0.000 1.049 289 K CA 0.946 57.181 56.287 -0.085 0.000 0.931 289 K CB -0.581 31.960 32.500 0.069 0.000 0.714 289 K HN 0.187 nan 8.250 nan 0.000 0.440 290 F N 1.935 121.710 119.950 -0.293 0.000 2.171 290 F HA -0.115 4.414 4.527 0.003 0.000 0.300 290 F C 2.172 177.719 175.800 -0.422 0.000 1.090 290 F CA 1.037 58.819 58.000 -0.364 0.000 1.293 290 F CB -0.413 38.465 39.000 -0.205 0.000 1.013 290 F HN 0.027 nan 8.300 nan 0.000 0.486 291 K N -0.146 120.091 120.400 -0.271 0.000 2.097 291 K HA -0.151 4.171 4.320 0.003 0.000 0.205 291 K C 1.699 178.171 176.600 -0.214 0.000 1.050 291 K CA 1.443 57.552 56.287 -0.296 0.000 0.938 291 K CB -0.229 32.032 32.500 -0.399 0.000 0.718 291 K HN 0.136 nan 8.250 nan 0.000 0.442 292 D N 0.986 121.269 120.400 -0.196 0.000 2.144 292 D HA -0.124 4.518 4.640 0.003 0.000 0.199 292 D C 1.889 178.077 176.300 -0.187 0.000 0.984 292 D CA 1.008 54.923 54.000 -0.141 0.000 0.834 292 D CB -0.113 40.629 40.800 -0.096 0.000 0.955 292 D HN 0.185 nan 8.370 nan 0.000 0.465 293 I N 1.274 121.641 120.570 -0.338 0.000 2.179 293 I HA -0.253 3.919 4.170 0.003 0.000 0.242 293 I C 2.530 178.379 176.117 -0.447 0.000 1.088 293 I CA 0.984 61.905 61.300 -0.632 0.000 1.357 293 I CB -0.223 37.082 38.000 -1.158 0.000 1.051 293 I HN -0.082 nan 8.210 nan 0.000 0.409 294 A N -0.238 122.388 122.820 -0.322 0.000 1.908 294 A HA -0.266 4.056 4.320 0.003 0.000 0.218 294 A C 2.495 180.068 177.584 -0.018 0.000 1.181 294 A CA 2.365 54.324 52.037 -0.130 0.000 0.627 294 A CB -0.829 18.123 19.000 -0.080 0.000 0.818 294 A HN 0.412 nan 8.150 nan 0.000 0.445 295 S N -1.245 114.422 115.700 -0.056 0.000 2.402 295 S HA -0.116 4.356 4.470 0.003 0.000 0.229 295 S C 2.020 176.630 174.600 0.016 0.000 1.021 295 S CA 2.004 60.197 58.200 -0.012 0.000 0.974 295 S CB -0.563 62.618 63.200 -0.033 0.000 0.800 295 S HN 0.620 nan 8.310 nan 0.000 0.484 296 T N 2.677 117.232 114.554 0.000 0.000 2.746 296 T HA 0.042 4.394 4.350 0.003 0.000 0.267 296 T C 1.674 176.446 174.700 0.119 0.000 1.039 296 T CA 1.399 63.538 62.100 0.066 0.000 1.142 296 T CB -0.359 68.566 68.868 0.094 0.000 0.866 296 T HN 0.333 nan 8.240 nan 0.000 0.444 297 L N 0.827 122.129 121.223 0.131 0.000 2.201 297 L HA -0.042 4.299 4.340 0.003 0.000 0.212 297 L C 2.268 179.258 176.870 0.200 0.000 1.105 297 L CA 1.124 56.101 54.840 0.228 0.000 0.775 297 L CB -0.609 41.632 42.059 0.304 0.000 0.913 297 L HN 0.336 nan 8.230 nan 0.000 0.440 298 N N -0.105 118.681 118.700 0.144 0.000 2.216 298 N HA -0.124 4.618 4.740 0.003 0.000 0.183 298 N C 1.417 176.954 175.510 0.045 0.000 1.017 298 N CA 0.713 53.805 53.050 0.070 0.000 0.861 298 N CB 0.124 38.640 38.487 0.050 0.000 0.986 298 N HN 0.271 nan 8.380 nan 0.000 0.428 299 K N 0.627 121.061 120.400 0.056 0.000 2.444 299 K HA 0.209 4.531 4.320 0.003 0.000 0.193 299 K C 0.034 176.668 176.600 0.056 0.000 1.024 299 K CA -0.254 56.060 56.287 0.046 0.000 1.077 299 K CB 0.534 33.060 32.500 0.043 0.000 0.833 299 K HN 0.087 nan 8.250 nan 0.000 0.517 300 A N 1.608 124.475 122.820 0.077 0.000 2.488 300 A HA 0.037 4.359 4.320 0.003 0.000 0.249 300 A C 0.769 178.389 177.584 0.060 0.000 1.083 300 A CA 0.293 52.379 52.037 0.081 0.000 0.768 300 A CB 0.342 19.409 19.000 0.112 0.000 1.017 300 A HN 0.022 nan 8.150 nan 0.000 0.496 301 K N 0.453 120.885 120.400 0.054 0.000 2.425 301 K HA 0.146 4.468 4.320 0.003 0.000 0.201 301 K C 0.343 176.970 176.600 0.044 0.000 1.128 301 K CA 1.102 57.414 56.287 0.042 0.000 1.000 301 K CB 0.477 32.997 32.500 0.034 0.000 0.961 301 K HN 0.887 nan 8.250 nan 0.000 0.555 302 S N -0.598 115.135 115.700 0.055 0.000 2.720 302 S HA 0.695 5.167 4.470 0.003 0.000 0.287 302 S C -0.823 173.825 174.600 0.079 0.000 1.168 302 S CA -0.842 57.393 58.200 0.058 0.000 0.832 302 S CB 2.167 65.399 63.200 0.052 0.000 1.166 302 S HN 0.067 nan 8.310 nan 0.000 0.493 303 I N 0.757 121.382 120.570 0.092 0.000 2.752 303 I HA 0.614 4.786 4.170 0.003 0.000 0.295 303 I C -1.626 174.582 176.117 0.152 0.000 1.219 303 I CA -0.939 60.447 61.300 0.144 0.000 1.030 303 I CB 2.022 40.100 38.000 0.129 0.000 1.259 303 I HN 0.669 nan 8.210 nan 0.000 0.423 304 V N 5.589 125.619 119.914 0.193 0.000 2.837 304 V HA 0.950 5.072 4.120 0.003 0.000 0.310 304 V C 0.507 176.699 176.094 0.164 0.000 1.059 304 V CA 0.516 62.892 62.300 0.127 0.000 1.004 304 V CB 1.108 32.964 31.823 0.056 0.000 1.045 304 V HN 1.140 nan 8.190 nan 0.000 0.465 305 G N 2.596 111.451 108.800 0.091 0.000 2.663 305 G HA2 -0.039 3.923 3.960 0.003 0.000 0.686 305 G HA3 -0.039 3.923 3.960 0.003 0.000 0.686 305 G C 0.070 175.028 174.900 0.096 0.000 1.288 305 G CA -0.074 45.079 45.100 0.088 0.000 0.836 305 G HN 1.435 nan 8.290 nan 0.000 0.584 306 T N -2.601 111.998 114.554 0.074 0.000 3.174 306 T HA 0.471 4.823 4.350 0.003 0.000 0.269 306 T C 1.561 176.294 174.700 0.054 0.000 1.017 306 T CA 1.380 63.512 62.100 0.054 0.000 0.899 306 T CB 0.525 69.412 68.868 0.031 0.000 1.077 306 T HN 0.673 nan 8.240 nan 0.000 0.552 307 T N 2.320 116.933 114.554 0.098 0.000 2.824 307 T HA 0.565 4.917 4.350 0.003 0.000 0.238 307 T C 1.089 175.805 174.700 0.026 0.000 1.067 307 T CA 0.653 62.806 62.100 0.087 0.000 1.286 307 T CB -0.409 68.569 68.868 0.184 0.000 0.980 307 T HN 0.649 nan 8.240 nan 0.000 0.414 308 A N 1.335 124.189 122.820 0.057 0.000 2.269 308 A HA 0.693 5.015 4.320 0.003 0.000 0.327 308 A C 0.310 177.877 177.584 -0.028 0.000 1.112 308 A CA -0.635 51.359 52.037 -0.071 0.000 0.865 308 A CB 0.702 19.655 19.000 -0.079 0.000 1.227 308 A HN 0.526 nan 8.150 nan 0.000 0.498 309 S N -0.251 115.430 115.700 -0.032 0.000 2.672 309 S HA 0.365 4.837 4.470 0.003 0.000 0.276 309 S C 0.879 175.484 174.600 0.008 0.000 1.207 309 S CA -0.233 57.971 58.200 0.007 0.000 1.002 309 S CB 0.844 64.054 63.200 0.017 0.000 0.998 309 S HN 1.178 nan 8.310 nan 0.000 0.542 310 L N 0.722 121.954 121.223 0.016 0.000 2.083 310 L HA -0.037 4.305 4.340 0.003 0.000 0.209 310 L C 2.586 179.472 176.870 0.027 0.000 1.083 310 L CA 1.828 56.676 54.840 0.013 0.000 0.752 310 L CB -1.105 40.976 42.059 0.038 0.000 0.899 310 L HN 0.793 nan 8.230 nan 0.000 0.433 311 Q N -1.340 118.487 119.800 0.046 0.000 2.124 311 Q HA -0.253 4.089 4.340 0.003 0.000 0.202 311 Q C 2.194 178.225 176.000 0.052 0.000 0.977 311 Q CA 1.965 57.802 55.803 0.056 0.000 0.850 311 Q CB -0.555 28.215 28.738 0.052 0.000 0.901 311 Q HN 0.681 nan 8.270 nan 0.000 0.429 312 Y N 0.425 120.678 120.300 -0.078 0.000 2.114 312 Y HA -0.240 4.312 4.550 0.003 0.000 0.284 312 Y C 2.114 177.887 175.900 -0.212 0.000 1.143 312 Y CA 1.704 59.730 58.100 -0.123 0.000 1.135 312 Y CB -0.168 38.210 38.460 -0.136 0.000 0.980 312 Y HN 0.043 nan 8.280 nan 0.000 0.499 313 M N 0.517 119.980 119.600 -0.227 0.000 2.159 313 M HA -0.207 4.275 4.480 0.003 0.000 0.263 313 M C 1.880 177.987 176.300 -0.320 0.000 1.063 313 M CA 1.657 56.648 55.300 -0.514 0.000 1.110 313 M CB -1.021 31.207 32.600 -0.620 0.000 1.374 313 M HN 0.293 nan 8.290 nan 0.000 0.411 314 K N -0.156 120.219 120.400 -0.041 0.000 2.097 314 K HA -0.133 4.189 4.320 0.003 0.000 0.206 314 K C 1.757 178.403 176.600 0.076 0.000 1.049 314 K CA 1.072 57.470 56.287 0.185 0.000 0.933 314 K CB -0.235 32.459 32.500 0.322 0.000 0.717 314 K HN 0.326 nan 8.250 nan 0.000 0.442 315 N N 0.744 119.406 118.700 -0.064 0.000 2.171 315 N HA -0.103 4.639 4.740 0.003 0.000 0.184 315 N C 1.928 177.262 175.510 -0.293 0.000 1.021 315 N CA 0.777 53.754 53.050 -0.122 0.000 0.854 315 N CB -0.404 37.982 38.487 -0.168 0.000 0.994 315 N HN -0.080 nan 8.380 nan 0.000 0.426 316 V N 0.964 120.557 119.914 -0.534 0.000 2.287 316 V HA -0.217 3.904 4.120 0.003 0.000 0.248 316 V C 1.728 177.516 176.094 -0.511 0.000 1.053 316 V CA 1.496 63.411 62.300 -0.642 0.000 1.027 316 V CB -0.602 30.656 31.823 -0.941 0.000 0.646 316 V HN 0.131 nan 8.190 nan 0.000 0.447 317 F N 0.118 119.958 119.950 -0.183 0.000 2.558 317 F HA 0.024 4.552 4.527 0.003 0.000 0.298 317 F C 2.206 177.900 175.800 -0.178 0.000 1.119 317 F CA 1.011 58.941 58.000 -0.116 0.000 1.451 317 F CB -0.556 38.503 39.000 0.098 0.000 1.091 317 F HN 0.100 nan 8.300 nan 0.000 0.563 318 K N 0.894 121.192 120.400 -0.171 0.000 2.062 318 K HA -0.153 4.168 4.320 0.003 0.000 0.205 318 K C 1.698 178.224 176.600 -0.123 0.000 1.051 318 K CA 1.507 57.609 56.287 -0.310 0.000 0.941 318 K CB -0.030 32.267 32.500 -0.338 0.000 0.719 318 K HN 0.261 nan 8.250 nan 0.000 0.440 319 E N 0.550 120.681 120.200 -0.114 0.000 2.107 319 E HA -0.173 4.179 4.350 0.003 0.000 0.191 319 E C 2.009 178.579 176.600 -0.051 0.000 0.982 319 E CA 0.972 57.331 56.400 -0.068 0.000 0.809 319 E CB 0.062 29.707 29.700 -0.092 0.000 0.756 319 E HN 0.246 nan 8.360 nan 0.000 0.459 320 K N 0.505 120.825 120.400 -0.134 0.000 2.001 320 K HA -0.146 4.176 4.320 0.003 0.000 0.208 320 K C 1.399 177.893 176.600 -0.177 0.000 1.048 320 K CA 1.296 57.453 56.287 -0.216 0.000 0.932 320 K CB -0.070 32.120 32.500 -0.517 0.000 0.715 320 K HN 0.119 nan 8.250 nan 0.000 0.437 321 Y N 0.793 121.113 120.300 0.033 0.000 2.529 321 Y HA 0.233 4.785 4.550 0.003 0.000 0.290 321 Y C 0.252 176.248 175.900 0.161 0.000 1.177 321 Y CA 0.174 58.291 58.100 0.029 0.000 1.305 321 Y CB -0.044 38.241 38.460 -0.293 0.000 1.047 321 Y HN 0.062 nan 8.280 nan 0.000 0.522 322 L N 0.249 121.579 121.223 0.179 0.000 3.597 322 L HA -0.283 4.059 4.340 0.003 0.000 0.440 322 L C -0.614 176.353 176.870 0.162 0.000 1.277 322 L CA -0.013 54.921 54.840 0.157 0.000 0.852 322 L CB -1.781 40.393 42.059 0.191 0.000 1.708 322 L HN 0.186 nan 8.230 nan 0.000 0.885 323 L N -0.546 120.725 121.223 0.081 0.000 2.439 323 L HA 0.247 4.589 4.340 0.003 0.000 0.269 323 L C 1.125 178.061 176.870 0.111 0.000 1.179 323 L CA 0.166 55.038 54.840 0.052 0.000 0.828 323 L CB 1.093 43.046 42.059 -0.175 0.000 1.106 323 L HN 0.122 nan 8.230 nan 0.000 0.467 324 S N 1.293 117.094 115.700 0.168 0.000 2.562 324 S HA 0.272 4.744 4.470 0.003 0.000 0.275 324 S C -0.328 174.442 174.600 0.283 0.000 1.281 324 S CA -0.543 57.769 58.200 0.187 0.000 1.045 324 S CB 1.153 64.443 63.200 0.151 0.000 0.962 324 S HN 0.560 nan 8.310 nan 0.000 0.503 325 E N 1.934 122.282 120.200 0.246 0.000 2.256 325 E HA 0.315 4.667 4.350 0.003 0.000 0.268 325 E C -1.171 175.479 176.600 0.084 0.000 0.877 325 E CA -0.787 55.742 56.400 0.214 0.000 0.757 325 E CB 1.031 30.900 29.700 0.281 0.000 1.183 325 E HN 0.684 nan 8.360 nan 0.000 0.418 326 D N 1.618 122.033 120.400 0.025 0.000 2.469 326 D HA 0.059 4.701 4.640 0.003 0.000 0.278 326 D C 1.313 177.605 176.300 -0.014 0.000 1.231 326 D CA 0.295 54.301 54.000 0.010 0.000 1.075 326 D CB 0.073 40.874 40.800 0.002 0.000 1.121 326 D HN 0.434 nan 8.370 nan 0.000 0.571 327 T N -3.236 111.310 114.554 -0.013 0.000 2.857 327 T HA -0.148 4.204 4.350 0.003 0.000 0.266 327 T C 1.817 176.496 174.700 -0.036 0.000 1.048 327 T CA 1.397 63.487 62.100 -0.017 0.000 1.139 327 T CB -1.017 67.846 68.868 -0.009 0.000 0.874 327 T HN 0.437 nan 8.240 nan 0.000 0.455 328 S N 0.754 116.427 115.700 -0.045 0.000 2.555 328 S HA 0.354 4.826 4.470 0.003 0.000 0.230 328 S C 1.928 176.467 174.600 -0.103 0.000 0.978 328 S CA 0.479 58.644 58.200 -0.059 0.000 0.934 328 S CB -0.877 62.293 63.200 -0.050 0.000 0.766 328 S HN 1.399 nan 8.310 nan 0.000 0.533 329 G N 1.070 109.789 108.800 -0.135 0.000 2.157 329 G HA2 -0.287 3.675 3.960 0.003 0.000 0.248 329 G HA3 -0.287 3.675 3.960 0.003 0.000 0.248 329 G C -0.080 174.561 174.900 -0.431 0.000 0.979 329 G CA 0.205 45.152 45.100 -0.255 0.000 0.650 329 G HN 0.757 nan 8.290 nan 0.000 0.529 330 K N 0.129 120.372 120.400 -0.261 0.000 2.298 330 K HA 0.542 4.864 4.320 0.003 0.000 0.280 330 K C -0.257 176.240 176.600 -0.173 0.000 1.032 330 K CA -0.533 55.618 56.287 -0.226 0.000 0.958 330 K CB 0.112 32.562 32.500 -0.084 0.000 0.978 330 K HN -0.057 nan 8.250 nan 0.000 0.472 331 F N 1.228 121.186 119.950 0.014 0.000 2.399 331 F HA 0.404 4.933 4.527 0.003 0.000 0.328 331 F C 0.695 176.498 175.800 0.005 0.000 1.084 331 F CA -0.439 57.571 58.000 0.017 0.000 1.053 331 F CB 1.873 40.883 39.000 0.017 0.000 1.209 331 F HN 0.470 nan 8.300 nan 0.000 0.502 332 S N 0.423 116.272 115.700 0.249 0.000 2.547 332 S HA 0.658 5.130 4.470 0.003 0.000 0.270 332 S C -1.820 172.844 174.600 0.107 0.000 1.150 332 S CA -0.688 57.586 58.200 0.123 0.000 0.850 332 S CB 1.277 64.539 63.200 0.102 0.000 1.118 332 S HN 0.286 nan 8.310 nan 0.000 0.461 333 V N 3.686 123.631 119.914 0.051 0.000 2.385 333 V HA 0.313 4.435 4.120 0.003 0.000 0.269 333 V C -0.018 176.201 176.094 0.208 0.000 1.043 333 V CA -0.579 61.781 62.300 0.099 0.000 0.906 333 V CB 1.163 32.940 31.823 -0.076 0.000 0.995 333 V HN 0.869 nan 8.190 nan 0.000 0.467 334 D N 5.672 126.223 120.400 0.252 0.000 2.346 334 D HA 0.058 4.700 4.640 0.003 0.000 0.260 334 D C 1.443 177.937 176.300 0.324 0.000 1.252 334 D CA -0.349 53.796 54.000 0.242 0.000 0.895 334 D CB 1.130 42.045 40.800 0.191 0.000 1.097 334 D HN 0.562 nan 8.370 nan 0.000 0.489 335 K N 5.077 125.638 120.400 0.269 0.000 2.113 335 K HA -0.194 4.128 4.320 0.003 0.000 0.208 335 K C 1.580 178.228 176.600 0.080 0.000 1.047 335 K CA 0.820 57.157 56.287 0.083 0.000 0.928 335 K CB -0.604 31.835 32.500 -0.102 0.000 0.716 335 K HN 0.451 nan 8.250 nan 0.000 0.446 336 L N 0.756 122.034 121.223 0.093 0.000 2.131 336 L HA 0.010 4.352 4.340 0.003 0.000 0.206 336 L C 2.112 179.045 176.870 0.105 0.000 1.087 336 L CA 1.586 56.469 54.840 0.071 0.000 0.767 336 L CB -0.442 41.646 42.059 0.049 0.000 0.917 336 L HN 0.103 nan 8.230 nan 0.000 0.441 337 K N -0.271 120.220 120.400 0.151 0.000 2.148 337 K HA -0.200 4.122 4.320 0.003 0.000 0.204 337 K C 1.902 178.619 176.600 0.196 0.000 1.050 337 K CA 1.279 57.658 56.287 0.154 0.000 0.942 337 K CB -0.612 31.991 32.500 0.172 0.000 0.724 337 K HN 0.272 nan 8.250 nan 0.000 0.446 338 F N 1.264 121.303 119.950 0.148 0.000 2.234 338 F HA -0.161 4.368 4.527 0.003 0.000 0.299 338 F C 1.403 177.256 175.800 0.088 0.000 1.087 338 F CA 1.491 59.587 58.000 0.161 0.000 1.340 338 F CB -0.016 39.122 39.000 0.229 0.000 1.031 338 F HN 0.061 nan 8.300 nan 0.000 0.500 339 D N 0.442 120.876 120.400 0.056 0.000 2.144 339 D HA -0.140 4.502 4.640 0.003 0.000 0.200 339 D C 2.139 178.398 176.300 -0.068 0.000 0.978 339 D CA 0.932 54.909 54.000 -0.038 0.000 0.833 339 D CB -0.115 40.693 40.800 0.012 0.000 0.961 339 D HN 0.273 nan 8.370 nan 0.000 0.470 340 K N 0.746 121.120 120.400 -0.043 0.000 1.984 340 K HA -0.101 4.221 4.320 0.003 0.000 0.209 340 K C 2.221 178.750 176.600 -0.118 0.000 1.046 340 K CA 0.280 56.531 56.287 -0.061 0.000 0.934 340 K CB -0.982 31.504 32.500 -0.024 0.000 0.717 340 K HN 0.138 nan 8.250 nan 0.000 0.438 341 L N 0.605 121.760 121.223 -0.113 0.000 2.079 341 L HA -0.186 4.155 4.340 0.003 0.000 0.210 341 L C 2.392 179.104 176.870 -0.262 0.000 1.081 341 L CA 1.571 56.317 54.840 -0.156 0.000 0.752 341 L CB -0.693 41.343 42.059 -0.039 0.000 0.896 341 L HN 0.169 nan 8.230 nan 0.000 0.433 342 Y N 0.283 120.293 120.300 -0.484 0.000 2.181 342 Y HA -0.268 4.284 4.550 0.003 0.000 0.288 342 Y C 2.706 178.412 175.900 -0.322 0.000 1.146 342 Y CA 2.322 60.120 58.100 -0.504 0.000 1.164 342 Y CB -0.117 37.905 38.460 -0.729 0.000 0.982 342 Y HN 0.231 nan 8.280 nan 0.000 0.515 343 K N -0.459 119.853 120.400 -0.146 0.000 2.057 343 K HA -0.242 4.079 4.320 0.003 0.000 0.206 343 K C 2.127 178.541 176.600 -0.310 0.000 1.050 343 K CA 1.624 57.813 56.287 -0.164 0.000 0.935 343 K CB -0.231 32.212 32.500 -0.095 0.000 0.715 343 K HN 0.328 nan 8.250 nan 0.000 0.439 344 M N 1.233 120.605 119.600 -0.380 0.000 2.059 344 M HA -0.126 4.356 4.480 0.003 0.000 0.259 344 M C 1.784 177.552 176.300 -0.887 0.000 1.072 344 M CA 1.634 56.563 55.300 -0.618 0.000 1.117 344 M CB -0.276 31.991 32.600 -0.556 0.000 1.320 344 M HN 0.177 nan 8.290 nan 0.000 0.408 345 L N -0.995 119.845 121.223 -0.639 0.000 2.131 345 L HA -0.161 4.181 4.340 0.003 0.000 0.210 345 L C 2.156 178.913 176.870 -0.188 0.000 1.092 345 L CA 1.721 56.336 54.840 -0.376 0.000 0.759 345 L CB -1.067 40.811 42.059 -0.303 0.000 0.903 345 L HN 0.580 nan 8.230 nan 0.000 0.435 346 T N -5.529 108.797 114.554 -0.380 0.000 2.990 346 T HA 0.098 4.450 4.350 0.003 0.000 0.249 346 T C 1.445 176.042 174.700 -0.172 0.000 1.039 346 T CA 0.012 61.924 62.100 -0.313 0.000 1.036 346 T CB 0.312 68.809 68.868 -0.619 0.000 0.994 346 T HN 0.284 nan 8.240 nan 0.000 0.489 347 E N 0.216 120.295 120.200 -0.203 0.000 2.421 347 E HA 0.375 4.727 4.350 0.003 0.000 0.209 347 E C 1.709 178.213 176.600 -0.161 0.000 0.871 347 E CA 0.019 56.334 56.400 -0.141 0.000 1.064 347 E CB 0.490 30.123 29.700 -0.113 0.000 1.075 347 E HN 0.412 nan 8.360 nan 0.000 0.513 348 I N 0.496 120.915 120.570 -0.251 0.000 2.429 348 I HA -0.079 4.093 4.170 0.003 0.000 0.247 348 I C 0.219 176.236 176.117 -0.167 0.000 1.099 348 I CA 0.438 61.587 61.300 -0.251 0.000 1.422 348 I CB 0.187 37.973 38.000 -0.357 0.000 1.112 348 I HN -0.005 nan 8.210 nan 0.000 0.430 349 Y N 3.133 123.322 120.300 -0.184 0.000 2.613 349 Y HA 0.271 4.823 4.550 0.004 0.000 0.354 349 Y C 0.718 176.568 175.900 -0.084 0.000 1.063 349 Y CA -1.132 56.872 58.100 -0.160 0.000 1.384 349 Y CB -0.829 37.581 38.460 -0.084 0.000 1.199 349 Y HN 0.069 nan 8.280 nan 0.000 0.517 350 T N -2.054 112.530 114.554 0.048 0.000 2.883 350 T HA 0.300 4.652 4.350 0.003 0.000 0.301 350 T C 0.786 175.527 174.700 0.067 0.000 1.158 350 T CA -0.943 61.163 62.100 0.010 0.000 1.007 350 T CB 2.132 70.956 68.868 -0.073 0.000 1.186 350 T HN 0.503 nan 8.240 nan 0.000 0.499 351 E N 0.458 120.648 120.200 -0.018 0.000 2.077 351 E HA -0.215 4.137 4.350 0.003 0.000 0.193 351 E C 1.302 177.827 176.600 -0.124 0.000 0.989 351 E CA 1.822 58.215 56.400 -0.010 0.000 0.800 351 E CB -0.153 29.492 29.700 -0.091 0.000 0.746 351 E HN 0.803 nan 8.360 nan 0.000 0.452 352 D N 0.174 120.376 120.400 -0.329 0.000 2.103 352 D HA -0.199 4.443 4.640 0.003 0.000 0.190 352 D C 1.756 177.979 176.300 -0.128 0.000 0.997 352 D CA 1.703 55.530 54.000 -0.289 0.000 0.833 352 D CB -0.142 40.471 40.800 -0.312 0.000 0.961 352 D HN 0.126 nan 8.370 nan 0.000 0.447 353 N N -0.651 117.974 118.700 -0.125 0.000 2.205 353 N HA -0.161 4.580 4.740 0.003 0.000 0.186 353 N C 1.697 177.149 175.510 -0.096 0.000 1.015 353 N CA 0.653 53.644 53.050 -0.100 0.000 0.862 353 N CB -0.454 37.927 38.487 -0.175 0.000 0.986 353 N HN 0.282 nan 8.380 nan 0.000 0.429 354 F N 0.863 120.740 119.950 -0.121 0.000 2.146 354 F HA -0.069 4.460 4.527 0.004 0.000 0.298 354 F C 2.377 178.099 175.800 -0.131 0.000 1.096 354 F CA 0.501 58.345 58.000 -0.260 0.000 1.275 354 F CB -0.639 38.220 39.000 -0.235 0.000 1.008 354 F HN -0.190 nan 8.300 nan 0.000 0.480 355 V N 0.129 120.150 119.914 0.179 0.000 2.392 355 V HA -0.336 3.786 4.120 0.003 0.000 0.249 355 V C 2.264 178.442 176.094 0.140 0.000 1.059 355 V CA 1.894 64.306 62.300 0.187 0.000 1.051 355 V CB -0.603 31.253 31.823 0.056 0.000 0.658 355 V HN 0.294 nan 8.190 nan 0.000 0.455 356 K N -0.866 119.573 120.400 0.065 0.000 2.026 356 K HA -0.131 4.191 4.320 0.003 0.000 0.208 356 K C 2.048 178.640 176.600 -0.013 0.000 1.048 356 K CA 1.639 57.931 56.287 0.007 0.000 0.929 356 K CB -0.319 32.144 32.500 -0.061 0.000 0.713 356 K HN 0.370 nan 8.250 nan 0.000 0.439 357 F N -0.166 119.686 119.950 -0.164 0.000 2.234 357 F HA -0.112 4.417 4.527 0.004 0.000 0.299 357 F C 1.853 177.619 175.800 -0.056 0.000 1.087 357 F CA 1.046 58.933 58.000 -0.188 0.000 1.340 357 F CB -0.163 38.610 39.000 -0.378 0.000 1.031 357 F HN -0.059 nan 8.300 nan 0.000 0.500 358 F N 0.136 120.237 119.950 0.253 0.000 2.456 358 F HA 0.027 4.556 4.527 0.003 0.000 0.298 358 F C 1.020 176.911 175.800 0.152 0.000 1.104 358 F CA 0.251 58.362 58.000 0.185 0.000 1.435 358 F CB -0.824 38.278 39.000 0.171 0.000 1.078 358 F HN -0.232 nan 8.300 nan 0.000 0.546 359 K N -0.443 120.142 120.400 0.308 0.000 3.125 359 K HA -0.134 4.188 4.320 0.003 0.000 0.268 359 K C -0.470 176.361 176.600 0.384 0.000 1.078 359 K CA 0.731 57.180 56.287 0.270 0.000 0.775 359 K CB -2.092 30.533 32.500 0.209 0.000 1.253 359 K HN 0.223 nan 8.250 nan 0.000 0.486 360 V N -3.292 116.797 119.914 0.292 0.000 3.166 360 V HA 0.748 4.870 4.120 0.003 0.000 0.317 360 V C 0.036 175.975 176.094 -0.259 0.000 1.136 360 V CA -1.409 61.004 62.300 0.188 0.000 1.035 360 V CB 1.846 33.785 31.823 0.194 0.000 1.110 360 V HN 0.095 nan 8.190 nan 0.000 0.450 361 L N 2.594 123.439 121.223 -0.630 0.000 2.312 361 L HA 0.670 5.012 4.340 0.003 0.000 0.281 361 L C -0.350 176.444 176.870 -0.127 0.000 1.070 361 L CA 0.573 54.960 54.840 -0.755 0.000 0.805 361 L CB 0.727 42.102 42.059 -1.139 0.000 1.174 361 L HN 1.065 nan 8.230 nan 0.000 0.434 362 N N 1.060 119.688 118.700 -0.120 0.000 2.525 362 N HA 0.501 5.243 4.740 0.003 0.000 0.270 362 N C -1.375 173.910 175.510 -0.374 0.000 1.321 362 N CA -0.889 52.005 53.050 -0.260 0.000 0.797 362 N CB 1.626 40.037 38.487 -0.126 0.000 1.529 362 N HN 0.565 nan 8.380 nan 0.000 0.491 363 R N 1.104 121.176 120.500 -0.714 0.000 2.698 363 R HA 0.141 4.483 4.340 0.003 0.000 0.266 363 R C 0.120 176.426 176.300 0.011 0.000 1.026 363 R CA -0.127 55.754 56.100 -0.366 0.000 1.102 363 R CB 0.386 30.480 30.300 -0.344 0.000 0.978 363 R HN 0.427 nan 8.270 nan 0.000 0.436 364 K N 0.932 121.373 120.400 0.068 0.000 2.305 364 K HA 0.059 4.381 4.320 0.003 0.000 0.199 364 K C -0.025 176.706 176.600 0.219 0.000 1.047 364 K CA 0.805 57.179 56.287 0.145 0.000 0.976 364 K CB 0.380 32.944 32.500 0.106 0.000 0.765 364 K HN 0.707 nan 8.250 nan 0.000 0.474 365 T N -0.711 113.862 114.554 0.032 0.000 2.933 365 T HA 0.130 4.482 4.350 0.003 0.000 0.305 365 T C 0.106 174.339 174.700 -0.778 0.000 1.092 365 T CA -0.672 61.277 62.100 -0.252 0.000 1.008 365 T CB 1.497 70.276 68.868 -0.149 0.000 1.102 365 T HN 0.053 nan 8.240 nan 0.000 0.469 366 Y N 2.394 121.634 120.300 -1.767 0.000 2.315 366 Y HA -0.088 4.464 4.550 0.003 0.000 0.288 366 Y C 1.635 177.184 175.900 -0.586 0.000 1.154 366 Y CA 1.515 58.818 58.100 -1.328 0.000 1.229 366 Y CB -0.517 37.339 38.460 -1.007 0.000 0.980 366 Y HN 0.603 nan 8.280 nan 0.000 0.540 367 L N -0.152 120.832 121.223 -0.398 0.000 2.313 367 L HA -0.116 4.226 4.340 0.003 0.000 0.214 367 L C 0.904 177.375 176.870 -0.665 0.000 1.119 367 L CA 0.551 55.155 54.840 -0.394 0.000 0.809 367 L CB -0.812 41.083 42.059 -0.273 0.000 0.933 367 L HN 0.156 nan 8.230 nan 0.000 0.449 368 N N 1.342 119.721 118.700 -0.535 0.000 2.411 368 N HA -0.024 4.717 4.740 0.003 0.000 0.282 368 N C -0.293 174.997 175.510 -0.366 0.000 1.322 368 N CA -0.501 52.274 53.050 -0.458 0.000 0.943 368 N CB 0.219 38.578 38.487 -0.213 0.000 1.266 368 N HN -0.078 nan 8.380 nan 0.000 0.486 369 F N 1.643 121.563 119.950 -0.049 0.000 2.657 369 F HA -0.064 4.465 4.527 0.003 0.000 0.347 369 F C 1.204 177.038 175.800 0.056 0.000 1.180 369 F CA 0.143 58.128 58.000 -0.024 0.000 1.383 369 F CB 0.175 39.185 39.000 0.017 0.000 1.077 369 F HN 0.350 nan 8.300 nan 0.000 0.622 370 D N 1.337 121.925 120.400 0.313 0.000 2.192 370 D HA 0.181 4.823 4.640 0.003 0.000 0.246 370 D C 0.694 177.258 176.300 0.441 0.000 1.042 370 D CA -0.534 53.687 54.000 0.368 0.000 0.847 370 D CB 1.933 42.961 40.800 0.380 0.000 1.186 370 D HN 0.322 nan 8.370 nan 0.000 0.461 371 K N 0.758 121.318 120.400 0.268 0.000 1.975 371 K HA 0.141 4.463 4.320 0.003 0.000 0.210 371 K C 0.775 177.177 176.600 -0.330 0.000 1.041 371 K CA 0.650 56.980 56.287 0.072 0.000 0.942 371 K CB 0.002 32.526 32.500 0.039 0.000 0.729 371 K HN 0.508 nan 8.250 nan 0.000 0.439 372 A N 0.217 122.752 122.820 -0.475 0.000 2.525 372 A HA 0.585 4.907 4.320 0.003 0.000 0.291 372 A C -1.137 175.936 177.584 -0.852 0.000 1.268 372 A CA -0.496 50.941 52.037 -1.000 0.000 0.712 372 A CB 1.286 19.789 19.000 -0.829 0.000 1.320 372 A HN 0.009 nan 8.150 nan 0.000 0.456 373 V N -2.262 117.073 119.914 -0.966 0.000 2.604 373 V HA 0.915 5.037 4.120 0.003 0.000 0.305 373 V C -1.123 174.466 176.094 -0.841 0.000 1.043 373 V CA -0.735 61.152 62.300 -0.690 0.000 0.888 373 V CB 0.890 32.430 31.823 -0.471 0.000 0.995 373 V HN 0.659 nan 8.190 nan 0.000 0.429 374 F N 1.764 121.637 119.950 -0.128 0.000 2.561 374 F HA 0.803 5.332 4.527 0.003 0.000 0.321 374 F C 0.094 175.884 175.800 -0.016 0.000 1.065 374 F CA -0.929 57.045 58.000 -0.043 0.000 0.934 374 F CB 2.149 41.193 39.000 0.073 0.000 1.215 374 F HN 0.531 nan 8.300 nan 0.000 0.471 375 K N 3.016 123.489 120.400 0.122 0.000 2.156 375 K HA 0.724 5.046 4.320 0.003 0.000 0.271 375 K C -0.992 175.535 176.600 -0.121 0.000 0.995 375 K CA -0.306 55.882 56.287 -0.164 0.000 0.890 375 K CB 0.582 32.988 32.500 -0.156 0.000 1.073 375 K HN 0.639 nan 8.250 nan 0.000 0.454 376 I N -0.517 119.913 120.570 -0.232 0.000 3.264 376 I HA 0.639 4.811 4.170 0.003 0.000 0.315 376 I C -1.131 174.876 176.117 -0.183 0.000 1.154 376 I CA -1.115 60.086 61.300 -0.165 0.000 0.962 376 I CB 2.434 40.424 38.000 -0.017 0.000 1.265 376 I HN 0.430 nan 8.210 nan 0.000 0.463 377 N N 1.851 120.470 118.700 -0.134 0.000 2.581 377 N HA 0.392 5.134 4.740 0.003 0.000 0.279 377 N C -0.613 174.815 175.510 -0.136 0.000 1.124 377 N CA -0.353 52.618 53.050 -0.131 0.000 0.833 377 N CB 1.638 40.066 38.487 -0.098 0.000 1.338 377 N HN 0.743 nan 8.380 nan 0.000 0.533 378 I N 2.687 123.116 120.570 -0.236 0.000 3.419 378 I HA 0.033 4.205 4.170 0.003 0.000 0.286 378 I C 1.856 177.854 176.117 -0.199 0.000 1.268 378 I CA 0.463 61.534 61.300 -0.382 0.000 1.414 378 I CB 0.300 37.863 38.000 -0.729 0.000 1.074 378 I HN 0.376 nan 8.210 nan 0.000 0.457 379 V N 1.195 121.031 119.914 -0.130 0.000 2.261 379 V HA -0.118 4.004 4.120 0.003 0.000 0.246 379 V C -1.265 174.811 176.094 -0.030 0.000 1.047 379 V CA 1.094 63.352 62.300 -0.071 0.000 1.015 379 V CB -1.778 30.012 31.823 -0.056 0.000 0.642 379 V HN 0.272 nan 8.190 nan 0.000 0.446 380 P HA 0.044 nan 4.420 nan 0.000 0.267 380 P C 0.525 177.837 177.300 0.019 0.000 1.209 380 P CA 0.392 63.491 63.100 -0.001 0.000 0.763 380 P CB 0.442 32.139 31.700 -0.005 0.000 0.816 381 K N 3.328 123.742 120.400 0.024 0.000 2.209 381 K HA -0.121 4.201 4.320 0.003 0.000 0.204 381 K C 1.316 177.937 176.600 0.035 0.000 1.048 381 K CA 1.272 57.580 56.287 0.035 0.000 0.940 381 K CB -0.358 32.161 32.500 0.032 0.000 0.729 381 K HN 0.352 nan 8.250 nan 0.000 0.451 382 V N -1.482 118.450 119.914 0.030 0.000 3.380 382 V HA 0.033 4.155 4.120 0.003 0.000 0.268 382 V C 0.898 177.020 176.094 0.046 0.000 1.168 382 V CA 1.031 63.350 62.300 0.032 0.000 1.156 382 V CB -0.361 31.476 31.823 0.023 0.000 0.785 382 V HN 0.217 nan 8.190 nan 0.000 0.487 383 N N -1.032 117.703 118.700 0.057 0.000 2.463 383 N HA 0.217 4.959 4.740 0.003 0.000 0.183 383 N C -0.341 175.259 175.510 0.150 0.000 1.064 383 N CA 0.497 53.606 53.050 0.098 0.000 0.879 383 N CB 0.777 39.304 38.487 0.067 0.000 1.148 383 N HN 0.689 nan 8.380 nan 0.000 0.451 384 Y N 0.060 120.295 120.300 -0.108 0.000 2.521 384 Y HA 0.376 4.929 4.550 0.004 0.000 0.328 384 Y C -1.284 174.527 175.900 -0.147 0.000 1.151 384 Y CA -1.074 56.885 58.100 -0.234 0.000 1.054 384 Y CB 1.058 39.219 38.460 -0.498 0.000 1.338 384 Y HN -0.041 nan 8.280 nan 0.000 0.453 385 T N 2.604 116.988 114.554 -0.283 0.000 2.906 385 T HA 0.454 4.806 4.350 0.003 0.000 0.295 385 T C 0.843 175.427 174.700 -0.193 0.000 1.075 385 T CA -0.690 61.348 62.100 -0.103 0.000 1.005 385 T CB 1.309 70.160 68.868 -0.029 0.000 1.136 385 T HN 0.649 nan 8.240 nan 0.000 0.498 386 I N -0.038 120.502 120.570 -0.049 0.000 2.248 386 I HA -0.176 3.996 4.170 0.003 0.000 0.248 386 I C 1.715 177.686 176.117 -0.243 0.000 1.107 386 I CA 1.776 62.996 61.300 -0.133 0.000 1.373 386 I CB -0.311 37.594 38.000 -0.158 0.000 1.055 386 I HN 0.695 nan 8.210 nan 0.000 0.418 387 Y N -0.264 120.022 120.300 -0.023 0.000 2.476 387 Y HA -0.061 4.492 4.550 0.004 0.000 0.283 387 Y C 1.960 177.838 175.900 -0.037 0.000 1.109 387 Y CA 0.605 58.710 58.100 0.009 0.000 1.246 387 Y CB 0.175 38.654 38.460 0.032 0.000 1.068 387 Y HN 0.130 nan 8.280 nan 0.000 0.552 388 D N -1.648 118.751 120.400 -0.002 0.000 2.454 388 D HA 0.207 4.849 4.640 0.003 0.000 0.214 388 D C 1.612 177.758 176.300 -0.257 0.000 1.088 388 D CA 1.064 55.027 54.000 -0.061 0.000 0.855 388 D CB 0.624 41.410 40.800 -0.023 0.000 1.025 388 D HN 0.348 nan 8.370 nan 0.000 0.502 389 G N 1.507 109.906 108.800 -0.668 0.000 2.543 389 G HA2 -0.362 3.600 3.960 0.003 0.000 0.286 389 G HA3 -0.362 3.600 3.960 0.003 0.000 0.286 389 G C 0.573 174.837 174.900 -1.060 0.000 1.153 389 G CA 0.207 44.468 45.100 -1.398 0.000 0.968 389 G HN 0.215 nan 8.290 nan 0.000 0.544 390 F N 2.335 122.150 119.950 -0.225 0.000 2.698 390 F HA 0.277 4.806 4.527 0.003 0.000 0.295 390 F C 1.748 177.578 175.800 0.051 0.000 1.124 390 F CA 0.632 58.664 58.000 0.054 0.000 1.426 390 F CB 0.158 39.321 39.000 0.271 0.000 1.120 390 F HN 0.149 nan 8.300 nan 0.000 0.583 391 N N 2.202 121.015 118.700 0.189 0.000 3.303 391 N HA 0.123 4.865 4.740 0.003 0.000 0.304 391 N C -0.423 175.127 175.510 0.067 0.000 1.302 391 N CA 0.089 53.228 53.050 0.148 0.000 1.213 391 N CB -0.292 38.294 38.487 0.165 0.000 1.481 391 N HN 0.191 nan 8.380 nan 0.000 0.546 392 L N 1.393 122.652 121.223 0.059 0.000 2.628 392 L HA -0.053 4.289 4.340 0.003 0.000 0.274 392 L C 1.485 178.371 176.870 0.026 0.000 1.209 392 L CA 0.022 54.880 54.840 0.030 0.000 0.930 392 L CB -0.163 41.919 42.059 0.038 0.000 1.183 392 L HN 0.253 nan 8.230 nan 0.000 0.492 393 R N 3.758 124.268 120.500 0.016 0.000 2.827 393 R HA 0.094 4.436 4.340 0.003 0.000 0.269 393 R C 0.284 176.588 176.300 0.007 0.000 1.048 393 R CA -0.501 55.604 56.100 0.008 0.000 1.173 393 R CB 0.130 30.431 30.300 0.003 0.000 1.070 393 R HN 0.723 nan 8.270 nan 0.000 0.498 394 N N -1.209 117.492 118.700 0.001 0.000 2.741 394 N HA -0.186 4.556 4.740 0.003 0.000 0.251 394 N C -0.754 174.760 175.510 0.006 0.000 1.112 394 N CA 1.895 54.945 53.050 0.001 0.000 0.750 394 N CB -1.424 37.063 38.487 0.001 0.000 1.119 394 N HN 0.957 nan 8.380 nan 0.000 0.561 395 T N -3.590 110.970 114.554 0.010 0.000 2.812 395 T HA 0.414 4.766 4.350 0.003 0.000 0.294 395 T C 1.120 175.829 174.700 0.016 0.000 1.159 395 T CA -0.370 61.739 62.100 0.016 0.000 1.008 395 T CB 1.223 70.107 68.868 0.026 0.000 1.289 395 T HN 0.015 nan 8.240 nan 0.000 0.514 396 N N 0.469 119.181 118.700 0.019 0.000 2.459 396 N HA -0.069 4.673 4.740 0.003 0.000 0.181 396 N C 1.419 176.948 175.510 0.032 0.000 1.046 396 N CA 0.417 53.478 53.050 0.018 0.000 0.904 396 N CB -0.514 37.984 38.487 0.017 0.000 0.964 396 N HN 0.364 nan 8.380 nan 0.000 0.444 397 L N 1.272 122.523 121.223 0.048 0.000 2.201 397 L HA 0.075 4.417 4.340 0.003 0.000 0.212 397 L C 2.223 179.135 176.870 0.071 0.000 1.105 397 L CA 0.646 55.534 54.840 0.080 0.000 0.775 397 L CB -1.160 40.962 42.059 0.104 0.000 0.913 397 L HN 0.254 nan 8.230 nan 0.000 0.440 398 A N -1.073 121.768 122.820 0.035 0.000 2.265 398 A HA 0.522 4.844 4.320 0.003 0.000 0.213 398 A C 0.961 178.517 177.584 -0.046 0.000 1.255 398 A CA 0.591 52.631 52.037 0.005 0.000 0.862 398 A CB -0.785 18.215 19.000 -0.000 0.000 0.852 398 A HN 0.227 nan 8.150 nan 0.000 0.484 399 A N -0.666 122.131 122.820 -0.039 0.000 2.371 399 A HA 0.569 4.891 4.320 0.003 0.000 0.311 399 A C 0.277 177.806 177.584 -0.091 0.000 1.068 399 A CA -0.651 51.337 52.037 -0.081 0.000 0.744 399 A CB 0.207 19.183 19.000 -0.040 0.000 1.239 399 A HN 0.419 nan 8.150 nan 0.000 0.435 400 N N 0.376 118.955 118.700 -0.202 0.000 2.716 400 N HA -0.221 4.521 4.740 0.003 0.000 0.250 400 N C -0.463 175.052 175.510 0.008 0.000 1.033 400 N CA 1.332 54.287 53.050 -0.159 0.000 0.727 400 N CB -1.766 36.740 38.487 0.031 0.000 0.950 400 N HN 0.931 nan 8.380 nan 0.000 0.541 401 F N -3.191 116.801 119.950 0.069 0.000 3.067 401 F HA -0.301 4.228 4.527 0.003 0.000 0.279 401 F C 1.300 177.239 175.800 0.230 0.000 0.945 401 F CA 0.511 58.561 58.000 0.084 0.000 0.948 401 F CB -2.078 36.854 39.000 -0.112 0.000 0.898 401 F HN 0.288 nan 8.300 nan 0.000 0.746 402 N N 0.652 119.514 118.700 0.269 0.000 2.166 402 N HA -0.063 4.679 4.740 0.003 0.000 0.186 402 N C 2.234 177.876 175.510 0.221 0.000 1.019 402 N CA 1.433 54.615 53.050 0.221 0.000 0.856 402 N CB -0.512 38.045 38.487 0.116 0.000 0.993 402 N HN 0.559 nan 8.380 nan 0.000 0.426 403 G N 0.218 109.168 108.800 0.250 0.000 2.450 403 G HA2 -0.261 3.701 3.960 0.003 0.000 0.220 403 G HA3 -0.261 3.701 3.960 0.003 0.000 0.220 403 G C 1.226 176.328 174.900 0.337 0.000 1.130 403 G CA 0.633 45.915 45.100 0.303 0.000 0.760 403 G HN 0.405 nan 8.290 nan 0.000 0.557 404 Q N -0.270 119.728 119.800 0.330 0.000 2.360 404 Q HA 0.090 4.432 4.340 0.003 0.000 0.202 404 Q C 0.523 176.505 176.000 -0.029 0.000 0.915 404 Q CA -0.433 55.483 55.803 0.189 0.000 0.943 404 Q CB 0.270 29.196 28.738 0.314 0.000 1.064 404 Q HN 0.294 nan 8.270 nan 0.000 0.511 405 N N 1.249 119.970 118.700 0.036 0.000 2.405 405 N HA -0.002 4.740 4.740 0.003 0.000 0.260 405 N C 0.233 175.459 175.510 -0.472 0.000 1.152 405 N CA 0.384 53.210 53.050 -0.374 0.000 0.948 405 N CB 1.160 39.502 38.487 -0.242 0.000 1.111 405 N HN -0.010 nan 8.380 nan 0.000 0.485 406 T N 2.780 116.887 114.554 -0.745 0.000 2.929 406 T HA -0.086 4.266 4.350 0.003 0.000 0.271 406 T C 1.311 175.795 174.700 -0.359 0.000 1.085 406 T CA 1.047 62.696 62.100 -0.753 0.000 1.125 406 T CB 0.262 68.547 68.868 -0.972 0.000 0.874 406 T HN 0.576 nan 8.240 nan 0.000 0.494 407 E N 0.775 120.786 120.200 -0.315 0.000 2.042 407 E HA 0.062 4.414 4.350 0.003 0.000 0.189 407 E C 2.315 178.840 176.600 -0.125 0.000 0.974 407 E CA 0.661 56.947 56.400 -0.191 0.000 0.806 407 E CB -0.185 29.397 29.700 -0.198 0.000 0.769 407 E HN 0.467 nan 8.360 nan 0.000 0.451 408 I N 1.765 122.258 120.570 -0.127 0.000 2.113 408 I HA -0.207 3.965 4.170 0.003 0.000 0.238 408 I C 1.877 177.984 176.117 -0.017 0.000 1.070 408 I CA 0.926 62.191 61.300 -0.058 0.000 1.332 408 I CB -0.295 37.682 38.000 -0.038 0.000 1.044 408 I HN -0.017 nan 8.210 nan 0.000 0.402 409 N N 2.037 120.745 118.700 0.013 0.000 2.484 409 N HA -0.053 4.689 4.740 0.003 0.000 0.245 409 N C 1.037 176.604 175.510 0.095 0.000 1.184 409 N CA -0.011 53.083 53.050 0.074 0.000 0.884 409 N CB -0.509 38.078 38.487 0.166 0.000 1.182 409 N HN 0.398 nan 8.380 nan 0.000 0.493 410 N N 0.071 118.787 118.700 0.028 0.000 2.322 410 N HA -0.208 4.534 4.740 0.003 0.000 0.189 410 N C 1.128 176.643 175.510 0.010 0.000 1.012 410 N CA 0.845 53.906 53.050 0.018 0.000 0.880 410 N CB -0.124 38.352 38.487 -0.019 0.000 0.967 410 N HN 0.261 nan 8.380 nan 0.000 0.439 411 M N 0.376 119.967 119.600 -0.015 0.000 2.557 411 M HA 0.075 4.557 4.480 0.003 0.000 0.259 411 M C 0.778 177.014 176.300 -0.108 0.000 1.086 411 M CA 0.554 55.829 55.300 -0.042 0.000 1.096 411 M CB -0.641 31.942 32.600 -0.028 0.000 1.424 411 M HN 0.193 nan 8.290 nan 0.000 0.488 412 N N -0.630 117.939 118.700 -0.219 0.000 2.203 412 N HA 0.128 4.870 4.740 0.003 0.000 0.207 412 N C -1.092 173.862 175.510 -0.926 0.000 1.130 412 N CA 0.205 52.948 53.050 -0.510 0.000 0.861 412 N CB 0.775 38.897 38.487 -0.609 0.000 1.005 412 N HN 0.092 nan 8.380 nan 0.000 0.507 413 F N 0.011 119.840 119.950 -0.202 0.000 2.612 413 F HA 0.276 4.804 4.527 0.003 0.000 0.332 413 F C -0.182 175.579 175.800 -0.066 0.000 1.167 413 F CA -0.723 57.128 58.000 -0.249 0.000 0.970 413 F CB 1.624 40.238 39.000 -0.642 0.000 1.234 413 F HN -0.367 nan 8.300 nan 0.000 0.453 414 T N 3.114 117.791 114.554 0.206 0.000 2.770 414 T HA 0.232 4.584 4.350 0.003 0.000 0.297 414 T C -0.151 174.717 174.700 0.281 0.000 0.997 414 T CA -0.801 61.409 62.100 0.183 0.000 0.949 414 T CB 0.868 69.775 68.868 0.065 0.000 0.941 414 T HN 0.470 nan 8.240 nan 0.000 0.457 415 K N 3.533 124.110 120.400 0.296 0.000 2.382 415 K HA 0.269 4.591 4.320 0.003 0.000 0.275 415 K C 0.220 176.738 176.600 -0.136 0.000 1.009 415 K CA -0.165 56.116 56.287 -0.011 0.000 0.970 415 K CB 0.383 32.866 32.500 -0.027 0.000 0.934 415 K HN 0.533 nan 8.250 nan 0.000 0.479 416 L N 2.239 123.275 121.223 -0.311 0.000 2.541 416 L HA 0.285 4.627 4.340 0.003 0.000 0.187 416 L C 0.429 177.164 176.870 -0.225 0.000 1.098 416 L CA -0.075 54.602 54.840 -0.272 0.000 0.846 416 L CB 0.164 41.899 42.059 -0.540 0.000 1.151 416 L HN 0.571 nan 8.230 nan 0.000 0.492 417 K N 0.722 120.923 120.400 -0.331 0.000 2.525 417 K HA 0.334 4.655 4.320 0.003 0.000 0.254 417 K C -1.668 174.694 176.600 -0.397 0.000 0.934 417 K CA -0.508 55.648 56.287 -0.218 0.000 0.802 417 K CB 2.160 34.646 32.500 -0.023 0.000 1.295 417 K HN -0.045 nan 8.250 nan 0.000 0.433 418 N N 2.148 120.669 118.700 -0.298 0.000 2.456 418 N HA 0.319 5.061 4.740 0.003 0.000 0.288 418 N C -1.104 174.288 175.510 -0.197 0.000 1.059 418 N CA -0.418 52.403 53.050 -0.382 0.000 0.946 418 N CB 0.431 38.786 38.487 -0.219 0.000 1.150 418 N HN 0.252 nan 8.380 nan 0.000 0.479 419 F N 1.008 120.927 119.950 -0.052 0.000 2.509 419 F HA 0.199 4.727 4.527 0.003 0.000 0.350 419 F C 1.558 177.332 175.800 -0.042 0.000 1.220 419 F CA -0.560 57.419 58.000 -0.036 0.000 1.151 419 F CB -0.725 38.259 39.000 -0.026 0.000 1.379 419 F HN 0.479 nan 8.300 nan 0.000 0.610 420 T N 1.520 116.144 114.554 0.117 0.000 2.866 420 T HA -0.004 4.348 4.350 0.003 0.000 0.250 420 T C 0.097 174.814 174.700 0.027 0.000 1.033 420 T CA 0.671 62.799 62.100 0.046 0.000 1.145 420 T CB -0.697 68.183 68.868 0.021 0.000 0.866 420 T HN 0.301 nan 8.240 nan 0.000 0.434 421 P HA 0.137 nan 4.420 nan 0.000 0.203 421 P C 0.888 178.175 177.300 -0.023 0.000 1.002 421 P CA 1.650 64.752 63.100 0.004 0.000 0.964 421 P CB -0.689 31.017 31.700 0.010 0.000 0.727 422 G N 0.000 108.778 108.800 -0.036 0.000 5.446 422 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 422 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 422 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 422 G HN 0.000 nan 8.290 nan 0.000 0.925