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 1w81_1_A DATA FIRST_RESID 41 DATA SEQUENCE SIPTVERSTR MSNPWKAFME KYDIERTHSS GVRVDLGEDA EVENAKYRIP DATA SEQUENCE AGRcPVFGKG IVIENSDVSF LRPVATGDQK LKDGGFAFPN ANDHISPMTL DATA SEQUENCE ANLKERYKDN VEMMKLNDIA LcRTHAASFV XXXXQNSNYR HPAVYDEKEK DATA SEQUENCE TcHMLYLSAQ ENMGXXXXXX XXXXXXXXFC FKPDKDESFE NLVYLSKNVR DATA SEQUENCE NDWDKKcPRK NLGNAKFGLW VDGNcEEIPY VKEVEAEDLR EcNRIVFGAS DATA SEQUENCE ASDQXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXFKSKGR DATA SEQUENCE GFNWANFDSV KKKcYIFNTK PTcLINDKNF IATTALSHPQ EVDLEFPcSI DATA SEQUENCE YKDEIEREIK XXXXXXXXXX XXGERIVLPR IFISNDKESI KcPcEPERIS DATA SEQUENCE QSTcNFYVcN cVEKRAEIKE NNQVVIKEEF RDYY 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.602 174.600 0.003 0.000 1.055 41 S CA 0.000 58.201 58.200 0.002 0.000 1.107 41 S CB 0.000 63.201 63.200 0.002 0.000 0.593 42 I N 5.629 126.201 120.570 0.003 0.000 3.352 42 I HA -0.028 4.143 4.170 0.001 0.000 0.344 42 I C -2.255 173.865 176.117 0.005 0.000 1.229 42 I CA -0.017 61.285 61.300 0.004 0.000 1.458 42 I CB -0.209 37.794 38.000 0.004 0.000 1.321 42 I HN 0.312 nan 8.210 nan 0.000 0.494 43 P HA 0.164 nan 4.420 nan 0.000 0.276 43 P C -0.459 176.846 177.300 0.008 0.000 1.235 43 P CA -0.152 62.952 63.100 0.006 0.000 0.772 43 P CB 0.995 32.698 31.700 0.006 0.000 0.871 44 T N -0.266 114.294 114.554 0.010 0.000 2.916 44 T HA 0.648 4.998 4.350 0.001 0.000 0.292 44 T C -0.781 173.928 174.700 0.015 0.000 1.064 44 T CA -0.966 61.141 62.100 0.012 0.000 1.011 44 T CB 1.712 70.587 68.868 0.013 0.000 1.152 44 T HN 0.260 nan 8.240 nan 0.000 0.510 45 V N 1.517 121.442 119.914 0.018 0.000 2.760 45 V HA 0.799 4.919 4.120 0.001 0.000 0.309 45 V C -1.308 174.803 176.094 0.029 0.000 1.077 45 V CA -0.505 61.808 62.300 0.022 0.000 0.910 45 V CB 1.502 33.337 31.823 0.021 0.000 1.008 45 V HN 1.279 nan 8.190 nan 0.000 0.424 46 E N 4.919 125.140 120.200 0.035 0.000 2.449 46 E HA 0.609 4.960 4.350 0.001 0.000 0.278 46 E C -1.414 175.220 176.600 0.057 0.000 0.992 46 E CA -1.307 55.120 56.400 0.045 0.000 0.807 46 E CB 2.072 31.797 29.700 0.042 0.000 1.350 46 E HN 0.515 nan 8.360 nan 0.000 0.462 47 R N 0.870 121.415 120.500 0.075 0.000 2.265 47 R HA 0.264 4.604 4.340 0.001 0.000 0.319 47 R C -0.466 175.890 176.300 0.095 0.000 1.006 47 R CA -0.218 55.940 56.100 0.098 0.000 0.880 47 R CB 1.392 31.778 30.300 0.144 0.000 1.077 47 R HN 0.566 nan 8.270 nan 0.000 0.454 48 S N 1.795 117.543 115.700 0.081 0.000 2.558 48 S HA -0.048 4.422 4.470 0.001 0.000 0.287 48 S C 0.903 175.580 174.600 0.127 0.000 1.321 48 S CA 0.495 58.748 58.200 0.089 0.000 1.048 48 S CB 0.390 63.628 63.200 0.062 0.000 0.844 48 S HN 0.764 nan 8.310 nan 0.000 0.512 49 T N 1.909 116.562 114.554 0.165 0.000 3.060 49 T HA 0.188 4.538 4.350 0.001 0.000 0.249 49 T C 0.698 175.581 174.700 0.306 0.000 1.079 49 T CA -0.246 62.003 62.100 0.249 0.000 1.013 49 T CB -0.115 68.930 68.868 0.295 0.000 0.975 49 T HN 0.646 nan 8.240 nan 0.000 0.518 50 R N 1.667 122.294 120.500 0.213 0.000 2.449 50 R HA 0.342 4.683 4.340 0.001 0.000 0.296 50 R C -0.396 175.960 176.300 0.092 0.000 1.047 50 R CA -0.026 56.179 56.100 0.175 0.000 1.018 50 R CB 0.061 30.436 30.300 0.125 0.000 0.962 50 R HN 0.287 nan 8.270 nan 0.000 0.428 51 M N 4.878 124.493 119.600 0.025 0.000 2.080 51 M HA 0.197 4.677 4.480 0.001 0.000 0.350 51 M C -0.339 175.976 176.300 0.025 0.000 1.143 51 M CA -0.377 54.904 55.300 -0.032 0.000 1.064 51 M CB 1.544 34.000 32.600 -0.241 0.000 1.429 51 M HN 0.786 nan 8.290 nan 0.000 0.418 52 S N 1.946 117.697 115.700 0.085 0.000 2.745 52 S HA 0.676 5.146 4.470 0.001 0.000 0.292 52 S C -0.501 174.138 174.600 0.064 0.000 1.127 52 S CA -0.880 57.351 58.200 0.052 0.000 1.007 52 S CB 1.676 64.889 63.200 0.022 0.000 1.165 52 S HN 0.657 nan 8.310 nan 0.000 0.544 53 N N 0.785 119.390 118.700 -0.158 0.000 2.655 53 N HA 0.349 5.090 4.740 0.001 0.000 0.277 53 N C -2.632 172.589 175.510 -0.483 0.000 1.177 53 N CA -1.642 51.060 53.050 -0.580 0.000 0.882 53 N CB 1.679 39.904 38.487 -0.436 0.000 1.481 53 N HN 0.309 nan 8.380 nan 0.000 0.547 54 P HA 0.042 nan 4.420 nan 0.000 0.234 54 P C 0.492 177.476 177.300 -0.525 0.000 1.167 54 P CA 0.652 63.454 63.100 -0.498 0.000 0.763 54 P CB 0.030 31.403 31.700 -0.546 0.000 0.835 55 W N 0.620 121.654 121.300 -0.444 0.000 3.290 55 W HA 0.265 4.926 4.660 0.001 0.000 0.287 55 W C 2.321 178.798 176.519 -0.070 0.000 1.288 55 W CA -0.195 57.004 57.345 -0.243 0.000 1.725 55 W CB -0.046 29.273 29.460 -0.235 0.000 1.103 55 W HN -0.055 nan 8.180 nan 0.000 0.670 56 K N 1.140 121.573 120.400 0.056 0.000 2.009 56 K HA -0.221 4.099 4.320 0.001 0.000 0.210 56 K C 2.151 178.817 176.600 0.111 0.000 1.049 56 K CA 2.040 58.372 56.287 0.074 0.000 0.929 56 K CB -0.302 32.200 32.500 0.003 0.000 0.714 56 K HN 0.074 nan 8.250 nan 0.000 0.440 57 A N 0.708 123.574 122.820 0.077 0.000 1.873 57 A HA -0.144 4.177 4.320 0.001 0.000 0.215 57 A C 2.053 179.715 177.584 0.130 0.000 1.186 57 A CA 1.383 53.461 52.037 0.068 0.000 0.616 57 A CB -0.934 18.080 19.000 0.023 0.000 0.823 57 A HN 0.537 nan 8.150 nan 0.000 0.442 58 F N 0.208 120.196 119.950 0.064 0.000 2.120 58 F HA -0.215 4.312 4.527 0.001 0.000 0.300 58 F C 2.111 178.070 175.800 0.266 0.000 1.095 58 F CA 2.050 60.146 58.000 0.161 0.000 1.249 58 F CB -0.070 39.065 39.000 0.224 0.000 0.995 58 F HN 0.110 nan 8.300 nan 0.000 0.480 59 M N -0.085 119.852 119.600 0.561 0.000 2.558 59 M HA -0.046 4.434 4.480 0.001 0.000 0.255 59 M C 1.755 178.221 176.300 0.277 0.000 1.113 59 M CA 0.774 56.395 55.300 0.534 0.000 1.097 59 M CB -1.124 31.740 32.600 0.441 0.000 1.426 59 M HN 0.267 nan 8.290 nan 0.000 0.488 60 E N 1.447 121.725 120.200 0.131 0.000 2.097 60 E HA -0.249 4.101 4.350 0.001 0.000 0.196 60 E C 1.797 178.395 176.600 -0.003 0.000 1.000 60 E CA 1.727 58.163 56.400 0.059 0.000 0.804 60 E CB -0.318 29.395 29.700 0.022 0.000 0.740 60 E HN 0.629 nan 8.360 nan 0.000 0.454 61 K N 0.094 120.394 120.400 -0.167 0.000 2.442 61 K HA -0.151 4.170 4.320 0.001 0.000 0.198 61 K C 0.920 177.310 176.600 -0.349 0.000 1.044 61 K CA 1.265 57.362 56.287 -0.316 0.000 0.948 61 K CB -0.097 32.104 32.500 -0.497 0.000 0.762 61 K HN 0.185 nan 8.250 nan 0.000 0.472 62 Y N 0.991 121.410 120.300 0.197 0.000 2.457 62 Y HA 0.145 4.696 4.550 0.001 0.000 0.263 62 Y C 0.242 176.370 175.900 0.379 0.000 1.164 62 Y CA -0.803 57.478 58.100 0.302 0.000 1.274 62 Y CB 0.157 38.781 38.460 0.272 0.000 1.097 62 Y HN 0.088 nan 8.280 nan 0.000 0.523 63 D N 1.152 121.743 120.400 0.317 0.000 2.517 63 D HA 0.109 4.749 4.640 0.001 0.000 0.220 63 D C 1.175 177.645 176.300 0.284 0.000 1.158 63 D CA 0.237 54.413 54.000 0.293 0.000 0.992 63 D CB -0.247 40.653 40.800 0.165 0.000 1.058 63 D HN 0.287 nan 8.370 nan 0.000 0.516 64 I N 1.242 122.041 120.570 0.383 0.000 2.226 64 I HA -0.217 3.954 4.170 0.001 0.000 0.245 64 I C 2.279 178.505 176.117 0.182 0.000 1.100 64 I CA 0.740 62.153 61.300 0.189 0.000 1.374 64 I CB -0.023 37.933 38.000 -0.073 0.000 1.057 64 I HN 0.413 nan 8.210 nan 0.000 0.413 65 E N 1.071 121.393 120.200 0.202 0.000 2.097 65 E HA -0.309 4.042 4.350 0.001 0.000 0.196 65 E C 2.377 179.047 176.600 0.116 0.000 1.000 65 E CA 1.549 58.039 56.400 0.150 0.000 0.804 65 E CB 0.004 29.799 29.700 0.159 0.000 0.740 65 E HN 0.336 nan 8.360 nan 0.000 0.454 66 R N -0.780 119.793 120.500 0.122 0.000 2.112 66 R HA -0.047 4.293 4.340 0.001 0.000 0.216 66 R C 2.321 178.669 176.300 0.080 0.000 1.080 66 R CA 1.571 57.724 56.100 0.087 0.000 0.996 66 R CB -0.156 30.192 30.300 0.080 0.000 0.902 66 R HN 0.084 nan 8.270 nan 0.000 0.449 67 T N -0.899 113.719 114.554 0.107 0.000 3.010 67 T HA -0.045 4.305 4.350 0.001 0.000 0.252 67 T C 1.600 176.377 174.700 0.129 0.000 1.047 67 T CA 0.674 62.832 62.100 0.098 0.000 1.140 67 T CB -0.114 68.807 68.868 0.088 0.000 0.885 67 T HN 0.366 nan 8.240 nan 0.000 0.464 68 H N 0.195 119.291 119.070 0.043 0.000 2.337 68 H HA 0.134 4.691 4.556 0.001 0.000 0.311 68 H C 0.859 176.202 175.328 0.026 0.000 1.054 68 H CA 1.322 57.389 56.048 0.032 0.000 1.385 68 H CB 0.339 30.114 29.762 0.021 0.000 1.437 68 H HN 0.368 nan 8.280 nan 0.000 0.553 69 S N -0.276 115.437 115.700 0.021 0.000 3.490 69 S HA -0.173 4.297 4.470 0.001 0.000 0.301 69 S C 0.089 174.636 174.600 -0.088 0.000 1.233 69 S CA 0.864 59.049 58.200 -0.025 0.000 0.914 69 S CB -1.699 61.484 63.200 -0.029 0.000 1.047 69 S HN 0.604 nan 8.310 nan 0.000 0.602 70 S N -1.013 114.609 115.700 -0.129 0.000 2.752 70 S HA 0.720 5.190 4.470 0.001 0.000 0.284 70 S C 0.396 175.051 174.600 0.092 0.000 1.189 70 S CA -0.029 58.126 58.200 -0.076 0.000 0.835 70 S CB 1.222 64.317 63.200 -0.175 0.000 1.192 70 S HN 1.079 nan 8.310 nan 0.000 0.506 71 G N 0.335 109.186 108.800 0.086 0.000 2.559 71 G HA2 0.404 4.364 3.960 0.001 0.000 0.235 71 G HA3 0.404 4.364 3.960 0.001 0.000 0.235 71 G C 0.599 175.618 174.900 0.198 0.000 1.266 71 G CA 0.132 45.290 45.100 0.095 0.000 0.847 71 G HN 0.626 nan 8.290 nan 0.000 0.583 72 V N 1.699 121.638 119.914 0.043 0.000 2.870 72 V HA 0.098 4.218 4.120 0.001 0.000 0.232 72 V C 2.695 178.729 176.094 -0.100 0.000 1.161 72 V CA 1.076 63.365 62.300 -0.019 0.000 1.204 72 V CB -0.659 31.069 31.823 -0.159 0.000 1.003 72 V HN 0.766 nan 8.190 nan 0.000 0.499 73 R N 0.455 120.727 120.500 -0.379 0.000 2.070 73 R HA -0.062 4.279 4.340 0.001 0.000 0.233 73 R C 0.233 176.362 176.300 -0.285 0.000 1.137 73 R CA 1.451 57.108 56.100 -0.738 0.000 0.945 73 R CB 0.012 29.812 30.300 -0.833 0.000 0.845 73 R HN 0.367 nan 8.270 nan 0.000 0.430 74 V N 1.935 121.744 119.914 -0.175 0.000 2.407 74 V HA 0.154 4.274 4.120 0.001 0.000 0.291 74 V C -1.201 174.894 176.094 0.001 0.000 1.018 74 V CA -0.865 61.395 62.300 -0.067 0.000 0.842 74 V CB 1.420 33.218 31.823 -0.042 0.000 0.996 74 V HN 0.200 nan 8.190 nan 0.000 0.426 75 D N 5.398 125.830 120.400 0.054 0.000 2.441 75 D HA 0.466 5.106 4.640 0.001 0.000 0.231 75 D C -0.407 175.955 176.300 0.103 0.000 1.073 75 D CA -0.160 53.903 54.000 0.105 0.000 0.850 75 D CB 1.188 42.103 40.800 0.192 0.000 1.062 75 D HN 0.455 nan 8.370 nan 0.000 0.524 76 L N 3.738 125.005 121.223 0.073 0.000 2.725 76 L HA 0.393 4.734 4.340 0.001 0.000 0.270 76 L C 1.489 178.381 176.870 0.037 0.000 1.422 76 L CA -0.530 54.348 54.840 0.064 0.000 0.770 76 L CB 1.538 43.645 42.059 0.080 0.000 1.081 76 L HN 0.541 nan 8.230 nan 0.000 0.527 77 G N -0.493 108.316 108.800 0.015 0.000 2.712 77 G HA2 0.003 3.963 3.960 0.001 0.000 0.212 77 G HA3 0.003 3.963 3.960 0.001 0.000 0.212 77 G C 0.394 175.286 174.900 -0.013 0.000 1.142 77 G CA 0.210 45.309 45.100 -0.003 0.000 0.789 77 G HN 0.387 nan 8.290 nan 0.000 0.535 78 E N -0.186 120.003 120.200 -0.018 0.000 2.336 78 E HA 0.354 4.704 4.350 0.001 0.000 0.267 78 E C -1.383 175.212 176.600 -0.009 0.000 0.906 78 E CA -0.832 55.554 56.400 -0.024 0.000 0.781 78 E CB 1.683 31.354 29.700 -0.048 0.000 1.261 78 E HN -0.050 nan 8.360 nan 0.000 0.436 79 D N 0.677 121.078 120.400 0.003 0.000 2.198 79 D HA 0.569 5.209 4.640 0.001 0.000 0.247 79 D C -1.215 175.115 176.300 0.050 0.000 1.010 79 D CA -0.296 53.724 54.000 0.032 0.000 0.880 79 D CB 1.859 42.675 40.800 0.026 0.000 1.209 79 D HN 0.402 nan 8.370 nan 0.000 0.451 80 A N 1.522 124.414 122.820 0.119 0.000 2.381 80 A HA 0.403 4.723 4.320 0.001 0.000 0.299 80 A C -0.536 177.186 177.584 0.230 0.000 1.049 80 A CA -0.863 51.276 52.037 0.171 0.000 0.715 80 A CB 0.826 19.964 19.000 0.230 0.000 1.222 80 A HN 0.538 nan 8.150 nan 0.000 0.428 81 E N 2.441 122.734 120.200 0.156 0.000 1.936 81 E HA 0.359 4.709 4.350 0.001 0.000 0.267 81 E C -0.987 175.697 176.600 0.140 0.000 1.076 81 E CA -0.554 55.932 56.400 0.143 0.000 0.870 81 E CB 1.002 30.750 29.700 0.080 0.000 1.093 81 E HN 0.169 nan 8.360 nan 0.000 0.411 82 V N 5.890 125.921 119.914 0.196 0.000 2.377 82 V HA -0.110 4.011 4.120 0.001 0.000 0.254 82 V C 1.186 177.325 176.094 0.076 0.000 1.060 82 V CA 0.908 63.254 62.300 0.077 0.000 1.068 82 V CB -1.526 30.258 31.823 -0.066 0.000 1.113 82 V HN 0.981 nan 8.190 nan 0.000 0.484 83 E N 4.417 124.641 120.200 0.041 0.000 3.848 83 E HA -0.459 3.891 4.350 0.001 0.000 0.326 83 E C 0.845 177.471 176.600 0.045 0.000 1.382 83 E CA 2.442 58.864 56.400 0.036 0.000 1.859 83 E CB -0.929 28.785 29.700 0.023 0.000 1.665 83 E HN 0.823 nan 8.360 nan 0.000 0.299 84 N N 1.995 120.723 118.700 0.046 0.000 2.294 84 N HA 0.408 5.149 4.740 0.001 0.000 0.186 84 N C 0.405 175.935 175.510 0.035 0.000 1.107 84 N CA 0.392 53.462 53.050 0.034 0.000 0.884 84 N CB 0.672 39.172 38.487 0.022 0.000 1.030 84 N HN 0.596 nan 8.380 nan 0.000 0.482 85 A N 0.888 123.745 122.820 0.061 0.000 2.246 85 A HA 0.620 4.941 4.320 0.001 0.000 0.291 85 A C -0.450 177.160 177.584 0.042 0.000 1.103 85 A CA -0.625 51.428 52.037 0.026 0.000 0.844 85 A CB 0.464 19.487 19.000 0.038 0.000 1.136 85 A HN 0.371 nan 8.150 nan 0.000 0.500 86 K N 0.036 120.357 120.400 -0.132 0.000 2.463 86 K HA 0.663 4.983 4.320 0.001 0.000 0.255 86 K C -1.913 174.538 176.600 -0.248 0.000 0.942 86 K CA -0.308 55.931 56.287 -0.081 0.000 0.814 86 K CB 1.260 33.716 32.500 -0.074 0.000 1.122 86 K HN 0.524 nan 8.250 nan 0.000 0.425 87 Y N 0.771 121.128 120.300 0.096 0.000 2.570 87 Y HA 0.498 5.049 4.550 0.001 0.000 0.345 87 Y C -0.111 175.838 175.900 0.082 0.000 1.014 87 Y CA -1.102 57.078 58.100 0.133 0.000 1.063 87 Y CB 2.376 41.011 38.460 0.292 0.000 1.272 87 Y HN 0.349 nan 8.280 nan 0.000 0.477 88 R N 3.014 123.654 120.500 0.234 0.000 2.514 88 R HA 0.780 5.120 4.340 0.001 0.000 0.301 88 R C -1.285 175.068 176.300 0.088 0.000 0.962 88 R CA -0.823 55.349 56.100 0.119 0.000 0.882 88 R CB 1.765 32.122 30.300 0.094 0.000 1.143 88 R HN 0.721 nan 8.270 nan 0.000 0.452 89 I N -1.433 119.133 120.570 -0.007 0.000 2.894 89 I HA 0.543 4.713 4.170 0.001 0.000 0.302 89 I C -2.793 173.298 176.117 -0.044 0.000 1.188 89 I CA -3.413 57.831 61.300 -0.093 0.000 1.014 89 I CB 2.472 40.265 38.000 -0.344 0.000 1.242 89 I HN 0.267 nan 8.210 nan 0.000 0.430 90 P HA 0.136 nan 4.420 nan 0.000 0.266 90 P C -0.109 177.171 177.300 -0.034 0.000 1.195 90 P CA 0.123 63.245 63.100 0.036 0.000 0.768 90 P CB 0.986 32.749 31.700 0.105 0.000 0.838 91 A N 2.831 125.626 122.820 -0.041 0.000 2.653 91 A HA 0.414 4.735 4.320 0.001 0.000 0.248 91 A C 1.001 178.497 177.584 -0.146 0.000 1.211 91 A CA 0.227 52.213 52.037 -0.085 0.000 0.991 91 A CB -0.310 18.645 19.000 -0.076 0.000 1.252 91 A HN 0.578 nan 8.150 nan 0.000 0.593 92 G N -0.099 108.581 108.800 -0.199 0.000 2.432 92 G HA2 0.344 4.305 3.960 0.001 0.000 0.239 92 G HA3 0.344 4.305 3.960 0.001 0.000 0.239 92 G C 0.503 175.232 174.900 -0.286 0.000 1.291 92 G CA -0.445 44.306 45.100 -0.581 0.000 0.863 92 G HN 0.350 nan 8.290 nan 0.000 0.560 93 R N 0.610 120.958 120.500 -0.254 0.000 2.317 93 R HA 0.085 4.426 4.340 0.001 0.000 0.208 93 R C 0.014 176.396 176.300 0.137 0.000 0.914 93 R CA 0.002 56.093 56.100 -0.016 0.000 1.060 93 R CB 0.064 30.358 30.300 -0.010 0.000 1.015 93 R HN 0.404 nan 8.270 nan 0.000 0.498 94 c N 1.813 120.623 118.600 0.350 0.000 2.435 94 c HA 0.459 5.029 4.570 0.001 0.000 0.333 94 c C -2.185 171.983 174.090 0.129 0.000 1.202 94 c CA -1.898 54.600 56.329 0.283 0.000 1.830 94 c CB 2.234 44.911 42.510 0.278 0.000 2.326 94 c HN 0.167 nan 8.230 nan 0.000 0.507 95 P HA 0.200 nan 4.420 nan 0.000 0.272 95 P C -1.109 175.985 177.300 -0.344 0.000 1.223 95 P CA 0.136 63.012 63.100 -0.374 0.000 0.784 95 P CB 0.499 31.668 31.700 -0.885 0.000 0.923 96 V N 3.661 123.400 119.914 -0.291 0.000 2.293 96 V HA 0.229 4.350 4.120 0.001 0.000 0.275 96 V C 0.148 176.062 176.094 -0.300 0.000 1.021 96 V CA -0.463 61.728 62.300 -0.181 0.000 0.815 96 V CB -0.483 31.339 31.823 -0.001 0.000 1.025 96 V HN 0.324 nan 8.190 nan 0.000 0.448 97 F N 3.210 123.124 119.950 -0.060 0.000 2.543 97 F HA 0.485 5.012 4.527 0.001 0.000 0.375 97 F C 1.538 177.233 175.800 -0.174 0.000 1.075 97 F CA 1.271 59.228 58.000 -0.072 0.000 1.225 97 F CB 0.650 39.657 39.000 0.013 0.000 1.099 97 F HN 0.754 nan 8.300 nan 0.000 0.561 98 G N 2.210 110.984 108.800 -0.043 0.000 2.143 98 G HA2 -0.317 3.644 3.960 0.001 0.000 0.249 98 G HA3 -0.317 3.644 3.960 0.001 0.000 0.249 98 G C 0.139 174.915 174.900 -0.206 0.000 0.981 98 G CA 0.037 45.067 45.100 -0.117 0.000 0.665 98 G HN 0.695 nan 8.290 nan 0.000 0.528 99 K N 0.371 120.578 120.400 -0.322 0.000 2.172 99 K HA 0.630 4.951 4.320 0.001 0.000 0.276 99 K C 0.625 176.845 176.600 -0.632 0.000 1.013 99 K CA 0.129 56.080 56.287 -0.561 0.000 0.913 99 K CB 0.819 32.983 32.500 -0.560 0.000 1.055 99 K HN 0.505 nan 8.250 nan 0.000 0.461 100 G N 2.860 110.978 108.800 -1.137 0.000 2.766 100 G HA2 0.490 4.450 3.960 0.001 0.000 0.288 100 G HA3 0.490 4.450 3.960 0.001 0.000 0.288 100 G C -1.350 172.517 174.900 -1.721 0.000 1.408 100 G CA -0.812 43.085 45.100 -2.004 0.000 0.852 100 G HN 0.468 nan 8.290 nan 0.000 0.487 101 I N 0.873 120.117 120.570 -2.210 0.000 2.377 101 I HA 0.377 4.548 4.170 0.001 0.000 0.293 101 I C -0.160 175.661 176.117 -0.493 0.000 0.987 101 I CA -0.974 59.618 61.300 -1.179 0.000 1.185 101 I CB 1.238 38.405 38.000 -1.388 0.000 1.341 101 I HN 0.020 nan 8.210 nan 0.000 0.455 102 V N 7.388 127.246 119.914 -0.093 0.000 2.333 102 V HA 0.359 4.480 4.120 0.001 0.000 0.274 102 V C 0.389 176.563 176.094 0.133 0.000 1.028 102 V CA -0.522 61.845 62.300 0.113 0.000 0.851 102 V CB 1.368 33.271 31.823 0.134 0.000 1.000 102 V HN 0.421 nan 8.190 nan 0.000 0.456 103 I N 4.345 125.010 120.570 0.158 0.000 2.322 103 I HA 0.227 4.397 4.170 0.001 0.000 0.292 103 I C 0.838 177.053 176.117 0.164 0.000 1.060 103 I CA 0.002 61.435 61.300 0.221 0.000 1.309 103 I CB 0.557 38.697 38.000 0.233 0.000 1.415 103 I HN 0.624 nan 8.210 nan 0.000 0.492 104 E N 7.322 127.620 120.200 0.162 0.000 2.415 104 E HA -0.049 4.302 4.350 0.001 0.000 0.263 104 E C -0.168 176.485 176.600 0.088 0.000 0.995 104 E CA 0.026 56.486 56.400 0.102 0.000 0.915 104 E CB 0.327 30.076 29.700 0.083 0.000 0.951 104 E HN 0.583 nan 8.360 nan 0.000 0.449 105 N N 1.751 120.488 118.700 0.061 0.000 2.738 105 N HA -0.197 4.543 4.740 0.001 0.000 0.249 105 N C -1.186 174.357 175.510 0.055 0.000 1.047 105 N CA 1.153 54.233 53.050 0.049 0.000 0.707 105 N CB -1.351 37.162 38.487 0.043 0.000 0.937 105 N HN 0.306 nan 8.380 nan 0.000 0.545 106 S N -1.169 114.567 115.700 0.060 0.000 2.638 106 S HA 0.538 5.008 4.470 0.001 0.000 0.274 106 S C -0.607 174.026 174.600 0.055 0.000 1.157 106 S CA -0.588 57.651 58.200 0.065 0.000 0.826 106 S CB 1.471 64.728 63.200 0.094 0.000 1.139 106 S HN 0.072 nan 8.310 nan 0.000 0.474 107 D N 0.816 121.246 120.400 0.051 0.000 2.500 107 D HA 0.151 4.791 4.640 0.001 0.000 0.217 107 D C 0.401 176.732 176.300 0.050 0.000 1.159 107 D CA 0.385 54.409 54.000 0.040 0.000 0.828 107 D CB 0.904 41.719 40.800 0.025 0.000 1.039 107 D HN 0.448 nan 8.370 nan 0.000 0.512 108 V N 0.535 120.489 119.914 0.067 0.000 2.470 108 V HA 0.329 4.449 4.120 0.001 0.000 0.276 108 V C 0.687 176.846 176.094 0.109 0.000 1.040 108 V CA -0.949 61.395 62.300 0.074 0.000 1.008 108 V CB 1.039 32.906 31.823 0.073 0.000 0.990 108 V HN -0.044 nan 8.190 nan 0.000 0.477 109 S N 4.484 120.239 115.700 0.091 0.000 2.568 109 S HA 0.176 4.647 4.470 0.001 0.000 0.282 109 S C 0.724 175.401 174.600 0.127 0.000 1.338 109 S CA 0.219 58.498 58.200 0.132 0.000 1.045 109 S CB 0.118 63.349 63.200 0.052 0.000 0.873 109 S HN 1.017 nan 8.310 nan 0.000 0.516 110 F N 3.566 123.508 119.950 -0.014 0.000 2.502 110 F HA 0.162 4.689 4.527 0.001 0.000 0.298 110 F C 1.177 176.959 175.800 -0.030 0.000 1.111 110 F CA 0.251 58.209 58.000 -0.070 0.000 1.445 110 F CB -0.166 38.557 39.000 -0.462 0.000 1.081 110 F HN 0.446 nan 8.300 nan 0.000 0.558 111 L N 0.856 121.595 121.223 -0.806 0.000 2.610 111 L HA 0.134 4.475 4.340 0.001 0.000 0.232 111 L C 0.719 177.406 176.870 -0.306 0.000 1.149 111 L CA 0.521 54.896 54.840 -0.775 0.000 0.872 111 L CB -1.343 40.165 42.059 -0.918 0.000 0.992 111 L HN 0.032 nan 8.230 nan 0.000 0.447 112 R N 0.008 120.423 120.500 -0.141 0.000 2.490 112 R HA 0.232 4.573 4.340 0.001 0.000 0.280 112 R C -2.095 174.199 176.300 -0.009 0.000 1.077 112 R CA -1.878 54.197 56.100 -0.042 0.000 1.065 112 R CB -0.210 30.085 30.300 -0.008 0.000 1.003 112 R HN -0.127 nan 8.270 nan 0.000 0.470 113 P HA -0.178 nan 4.420 nan 0.000 0.269 113 P C -0.433 176.835 177.300 -0.054 0.000 1.200 113 P CA 0.140 63.227 63.100 -0.022 0.000 0.779 113 P CB 0.426 32.107 31.700 -0.031 0.000 0.841 114 V N 2.190 122.028 119.914 -0.127 0.000 3.051 114 V HA 0.324 4.445 4.120 0.001 0.000 0.306 114 V C 0.228 176.223 176.094 -0.165 0.000 1.083 114 V CA -0.291 61.907 62.300 -0.170 0.000 1.104 114 V CB 0.586 32.240 31.823 -0.283 0.000 1.027 114 V HN 0.697 nan 8.190 nan 0.000 0.483 115 A N 4.205 126.945 122.820 -0.132 0.000 2.522 115 A HA 0.393 4.714 4.320 0.001 0.000 0.256 115 A C 0.382 177.885 177.584 -0.135 0.000 1.086 115 A CA 0.727 52.701 52.037 -0.105 0.000 0.763 115 A CB -0.087 18.870 19.000 -0.072 0.000 1.024 115 A HN 0.999 nan 8.150 nan 0.000 0.502 116 T N 2.414 116.898 114.554 -0.116 0.000 2.771 116 T HA 0.537 4.887 4.350 0.001 0.000 0.281 116 T C 1.358 176.002 174.700 -0.094 0.000 0.982 116 T CA 1.100 63.122 62.100 -0.131 0.000 0.978 116 T CB 0.300 69.093 68.868 -0.126 0.000 0.930 116 T HN 2.220 nan 8.240 nan 0.000 0.447 117 G N 6.111 114.853 108.800 -0.097 0.000 3.434 117 G HA2 -0.306 3.655 3.960 0.001 0.000 0.343 117 G HA3 -0.306 3.655 3.960 0.001 0.000 0.343 117 G C 0.535 175.405 174.900 -0.049 0.000 1.240 117 G CA 0.850 45.910 45.100 -0.066 0.000 0.996 117 G HN 0.693 nan 8.290 nan 0.000 0.650 118 D N 0.516 120.891 120.400 -0.041 0.000 2.261 118 D HA 0.444 5.084 4.640 0.001 0.000 0.289 118 D C 1.045 177.325 176.300 -0.034 0.000 1.162 118 D CA 0.728 54.709 54.000 -0.032 0.000 1.089 118 D CB -0.225 40.561 40.800 -0.025 0.000 1.162 118 D HN 0.869 nan 8.370 nan 0.000 0.521 119 Q N -0.015 119.769 119.800 -0.026 0.000 3.232 119 Q HA -0.179 4.161 4.340 0.001 0.000 0.025 119 Q C -1.004 174.983 176.000 -0.022 0.000 1.708 119 Q CA 0.298 56.086 55.803 -0.025 0.000 0.241 119 Q CB 0.151 28.870 28.738 -0.031 0.000 0.584 119 Q HN 0.264 nan 8.270 nan 0.000 0.322 120 K N 3.787 124.178 120.400 -0.014 0.000 2.511 120 K HA -0.023 4.298 4.320 0.001 0.000 0.277 120 K C 0.629 177.222 176.600 -0.012 0.000 1.025 120 K CA 0.649 56.931 56.287 -0.009 0.000 1.112 120 K CB -0.455 32.044 32.500 -0.001 0.000 0.859 120 K HN 0.483 nan 8.250 nan 0.000 0.485 121 L N 0.969 122.186 121.223 -0.010 0.000 2.485 121 L HA 0.059 4.399 4.340 0.001 0.000 0.275 121 L C 0.402 177.271 176.870 -0.001 0.000 1.207 121 L CA -0.224 54.608 54.840 -0.013 0.000 0.855 121 L CB 0.193 42.247 42.059 -0.007 0.000 1.114 121 L HN 0.560 nan 8.230 nan 0.000 0.485 122 K N 2.095 122.489 120.400 -0.010 0.000 3.491 122 K HA -0.236 4.084 4.320 0.001 0.000 0.271 122 K C -0.114 176.503 176.600 0.028 0.000 0.852 122 K CA 0.971 57.264 56.287 0.011 0.000 0.651 122 K CB -0.958 31.563 32.500 0.035 0.000 1.568 122 K HN 0.759 nan 8.250 nan 0.000 0.452 123 D N -0.153 120.254 120.400 0.012 0.000 2.340 123 D HA 0.066 4.707 4.640 0.001 0.000 0.220 123 D C 1.060 177.369 176.300 0.016 0.000 1.039 123 D CA 0.639 54.649 54.000 0.016 0.000 0.866 123 D CB 0.462 41.264 40.800 0.004 0.000 0.913 123 D HN 0.535 nan 8.370 nan 0.000 0.523 124 G N -1.474 107.334 108.800 0.013 0.000 3.013 124 G HA2 0.572 4.533 3.960 0.001 0.000 0.278 124 G HA3 0.572 4.533 3.960 0.001 0.000 0.278 124 G C 0.413 175.351 174.900 0.062 0.000 1.353 124 G CA -0.270 44.839 45.100 0.015 0.000 1.043 124 G HN 0.108 nan 8.290 nan 0.000 0.523 125 G N -1.468 107.382 108.800 0.083 0.000 3.182 125 G HA2 0.432 4.392 3.960 0.001 0.000 0.167 125 G HA3 0.432 4.392 3.960 0.001 0.000 0.167 125 G C -0.202 174.868 174.900 0.282 0.000 1.537 125 G CA -0.122 45.120 45.100 0.236 0.000 1.046 125 G HN 0.330 nan 8.290 nan 0.000 0.580 126 F N 0.689 120.629 119.950 -0.017 0.000 2.789 126 F HA 0.547 5.074 4.527 0.001 0.000 0.320 126 F C 1.557 177.386 175.800 0.047 0.000 1.079 126 F CA -0.484 57.530 58.000 0.024 0.000 1.205 126 F CB 0.168 39.238 39.000 0.117 0.000 1.046 126 F HN 0.382 nan 8.300 nan 0.000 0.586 127 A N 0.180 123.103 122.820 0.172 0.000 2.346 127 A HA 0.301 4.622 4.320 0.001 0.000 0.252 127 A C -0.320 177.340 177.584 0.126 0.000 1.089 127 A CA -0.335 51.795 52.037 0.155 0.000 0.797 127 A CB -0.244 18.810 19.000 0.090 0.000 1.047 127 A HN 0.069 nan 8.150 nan 0.000 0.494 128 F N 0.929 120.890 119.950 0.018 0.000 2.629 128 F HA 0.214 4.741 4.527 0.001 0.000 0.377 128 F C -1.554 174.183 175.800 -0.105 0.000 1.101 128 F CA -0.426 57.545 58.000 -0.049 0.000 1.301 128 F CB 0.297 39.255 39.000 -0.070 0.000 1.062 128 F HN 0.316 nan 8.300 nan 0.000 0.583 129 P HA 0.076 nan 4.420 nan 0.000 0.276 129 P C 0.285 177.594 177.300 0.014 0.000 1.261 129 P CA -0.295 62.733 63.100 -0.120 0.000 0.800 129 P CB 0.467 32.002 31.700 -0.275 0.000 1.066 130 N N 1.236 119.932 118.700 -0.007 0.000 1.300 130 N HA -0.445 4.295 4.740 0.001 0.000 0.110 130 N C 1.207 176.760 175.510 0.072 0.000 0.359 130 N CA 2.556 55.616 53.050 0.017 0.000 0.807 130 N CB -1.508 36.969 38.487 -0.017 0.000 0.661 130 N HN 0.537 nan 8.380 nan 0.000 1.393 131 A N 1.619 124.483 122.820 0.074 0.000 2.071 131 A HA -0.400 3.921 4.320 0.001 0.000 0.352 131 A C 0.886 178.468 177.584 -0.004 0.000 1.707 131 A CA 3.526 55.644 52.037 0.134 0.000 1.053 131 A CB -2.131 17.102 19.000 0.389 0.000 1.473 131 A HN 1.289 nan 8.150 nan 0.000 0.701 132 N N -1.994 116.690 118.700 -0.026 0.000 2.542 132 N HA 0.368 5.109 4.740 0.001 0.000 0.253 132 N C -0.069 175.445 175.510 0.006 0.000 1.461 132 N CA 0.993 53.971 53.050 -0.120 0.000 1.115 132 N CB 0.824 39.134 38.487 -0.295 0.000 1.439 132 N HN 0.746 nan 8.380 nan 0.000 0.533 133 D N 2.584 123.046 120.400 0.105 0.000 4.435 133 D HA -0.461 4.180 4.640 0.001 0.000 0.235 133 D C 1.062 177.589 176.300 0.379 0.000 0.580 133 D CA 3.257 57.351 54.000 0.157 0.000 1.063 133 D CB -1.235 39.605 40.800 0.068 0.000 0.562 133 D HN 0.761 nan 8.370 nan 0.000 0.392 134 H N -0.096 118.960 119.070 -0.023 0.000 4.908 134 H HA -0.256 4.301 4.556 0.001 0.000 0.155 134 H C 1.822 177.144 175.328 -0.009 0.000 0.743 134 H CA 2.639 58.677 56.048 -0.017 0.000 1.188 134 H CB -1.853 27.906 29.762 -0.005 0.000 0.956 134 H HN 0.588 nan 8.280 nan 0.000 0.406 135 I N -0.906 119.462 120.570 -0.337 0.000 3.673 135 I HA 0.216 4.387 4.170 0.001 0.000 0.281 135 I C 0.640 176.653 176.117 -0.174 0.000 1.182 135 I CA 0.745 61.791 61.300 -0.423 0.000 1.391 135 I CB 0.759 38.218 38.000 -0.903 0.000 1.383 135 I HN 0.277 nan 8.210 nan 0.000 0.456 136 S N 0.268 115.880 115.700 -0.148 0.000 2.543 136 S HA 0.469 4.939 4.470 0.001 0.000 0.273 136 S C -2.783 171.812 174.600 -0.009 0.000 1.152 136 S CA -1.053 57.101 58.200 -0.077 0.000 0.910 136 S CB 1.588 64.726 63.200 -0.103 0.000 1.105 136 S HN -0.234 nan 8.310 nan 0.000 0.465 137 P HA 0.458 nan 4.420 nan 0.000 0.272 137 P C -1.007 176.212 177.300 -0.135 0.000 1.230 137 P CA -0.385 62.631 63.100 -0.141 0.000 0.788 137 P CB 0.390 31.980 31.700 -0.182 0.000 0.949 138 M N 1.101 120.591 119.600 -0.183 0.000 2.271 138 M HA 0.315 4.795 4.480 0.001 0.000 0.285 138 M C -0.471 175.753 176.300 -0.127 0.000 1.059 138 M CA -0.250 54.963 55.300 -0.145 0.000 0.940 138 M CB 1.687 34.174 32.600 -0.188 0.000 1.636 138 M HN 0.394 nan 8.290 nan 0.000 0.460 139 T N 1.255 115.757 114.554 -0.087 0.000 2.813 139 T HA 0.202 4.552 4.350 0.001 0.000 0.297 139 T C 0.903 175.603 174.700 0.001 0.000 1.036 139 T CA -0.759 61.313 62.100 -0.046 0.000 1.044 139 T CB 0.791 69.639 68.868 -0.033 0.000 0.993 139 T HN 0.751 nan 8.240 nan 0.000 0.535 140 L N 1.788 123.048 121.223 0.061 0.000 2.012 140 L HA 0.034 4.375 4.340 0.001 0.000 0.210 140 L C 2.795 179.693 176.870 0.046 0.000 1.073 140 L CA 2.439 57.336 54.840 0.094 0.000 0.748 140 L CB -1.614 40.532 42.059 0.145 0.000 0.891 140 L HN 0.947 nan 8.230 nan 0.000 0.431 141 A N -0.260 122.578 122.820 0.029 0.000 1.884 141 A HA -0.302 4.018 4.320 0.001 0.000 0.219 141 A C 2.116 179.698 177.584 -0.004 0.000 1.197 141 A CA 2.230 54.275 52.037 0.014 0.000 0.637 141 A CB -0.982 18.022 19.000 0.007 0.000 0.827 141 A HN 0.636 nan 8.150 nan 0.000 0.450 142 N N -0.124 118.564 118.700 -0.021 0.000 2.149 142 N HA -0.095 4.646 4.740 0.001 0.000 0.188 142 N C 1.610 177.078 175.510 -0.070 0.000 1.019 142 N CA 1.375 54.396 53.050 -0.049 0.000 0.857 142 N CB -0.488 37.962 38.487 -0.061 0.000 0.997 142 N HN 0.547 nan 8.380 nan 0.000 0.426 143 L N 0.708 121.906 121.223 -0.041 0.000 2.109 143 L HA -0.049 4.291 4.340 0.001 0.000 0.207 143 L C 2.152 179.092 176.870 0.116 0.000 1.086 143 L CA 0.873 55.725 54.840 0.021 0.000 0.760 143 L CB -0.166 41.918 42.059 0.042 0.000 0.910 143 L HN 0.001 nan 8.230 nan 0.000 0.437 144 K N 0.023 120.463 120.400 0.067 0.000 2.148 144 K HA -0.191 4.129 4.320 0.001 0.000 0.204 144 K C 1.903 178.524 176.600 0.034 0.000 1.050 144 K CA 1.162 57.491 56.287 0.070 0.000 0.942 144 K CB -0.082 32.445 32.500 0.045 0.000 0.724 144 K HN 0.391 nan 8.250 nan 0.000 0.446 145 E N 0.916 121.109 120.200 -0.011 0.000 2.076 145 E HA -0.133 4.217 4.350 0.001 0.000 0.190 145 E C 2.183 178.727 176.600 -0.094 0.000 0.979 145 E CA 0.457 56.834 56.400 -0.038 0.000 0.807 145 E CB 0.121 29.797 29.700 -0.041 0.000 0.761 145 E HN 0.127 nan 8.360 nan 0.000 0.454 146 R N -0.520 119.865 120.500 -0.193 0.000 2.096 146 R HA -0.183 4.158 4.340 0.001 0.000 0.240 146 R C 1.069 177.082 176.300 -0.479 0.000 1.139 146 R CA 1.902 57.747 56.100 -0.425 0.000 0.952 146 R CB -0.169 29.699 30.300 -0.721 0.000 0.854 146 R HN 0.275 nan 8.270 nan 0.000 0.436 147 Y N 0.526 120.829 120.300 0.004 0.000 2.625 147 Y HA 0.138 4.688 4.550 0.001 0.000 0.285 147 Y C 1.370 177.270 175.900 -0.000 0.000 1.168 147 Y CA -0.386 57.717 58.100 0.005 0.000 1.250 147 Y CB 0.371 38.835 38.460 0.005 0.000 1.130 147 Y HN 0.121 nan 8.280 nan 0.000 0.526 148 K N -0.443 120.003 120.400 0.077 0.000 2.152 148 K HA -0.179 4.141 4.320 0.001 0.000 0.206 148 K C 0.346 176.976 176.600 0.049 0.000 1.048 148 K CA 2.003 58.322 56.287 0.053 0.000 0.933 148 K CB -0.083 32.429 32.500 0.020 0.000 0.721 148 K HN 0.262 nan 8.250 nan 0.000 0.447 149 D N 0.594 121.024 120.400 0.050 0.000 2.339 149 D HA -0.011 4.629 4.640 0.001 0.000 0.217 149 D C -0.168 176.163 176.300 0.051 0.000 1.050 149 D CA 0.110 54.134 54.000 0.040 0.000 0.856 149 D CB 0.005 40.821 40.800 0.026 0.000 0.922 149 D HN 0.183 nan 8.370 nan 0.000 0.518 150 N N 1.487 120.236 118.700 0.082 0.000 2.406 150 N HA 0.024 4.764 4.740 0.001 0.000 0.251 150 N C 1.307 176.840 175.510 0.038 0.000 1.069 150 N CA -0.082 53.010 53.050 0.070 0.000 0.947 150 N CB 1.819 40.372 38.487 0.110 0.000 1.111 150 N HN -0.231 nan 8.380 nan 0.000 0.497 151 V N 3.627 123.552 119.914 0.019 0.000 2.261 151 V HA -0.175 3.946 4.120 0.001 0.000 0.246 151 V C 2.053 178.145 176.094 -0.004 0.000 1.047 151 V CA 1.441 63.745 62.300 0.007 0.000 1.015 151 V CB -0.245 31.579 31.823 0.002 0.000 0.642 151 V HN 0.599 nan 8.190 nan 0.000 0.446 152 E N -0.280 119.912 120.200 -0.014 0.000 2.072 152 E HA -0.139 4.211 4.350 0.001 0.000 0.191 152 E C 2.188 178.764 176.600 -0.040 0.000 0.985 152 E CA 1.275 57.658 56.400 -0.028 0.000 0.801 152 E CB -0.371 29.309 29.700 -0.034 0.000 0.750 152 E HN 0.537 nan 8.360 nan 0.000 0.452 153 M N -0.384 119.185 119.600 -0.051 0.000 2.279 153 M HA -0.128 4.352 4.480 0.001 0.000 0.264 153 M C 2.083 178.359 176.300 -0.039 0.000 1.062 153 M CA 0.969 56.218 55.300 -0.086 0.000 1.099 153 M CB -0.179 32.322 32.600 -0.165 0.000 1.394 153 M HN 0.046 nan 8.290 nan 0.000 0.426 154 M N 0.739 120.338 119.600 -0.001 0.000 2.394 154 M HA -0.132 4.349 4.480 0.001 0.000 0.264 154 M C 1.899 178.197 176.300 -0.003 0.000 1.073 154 M CA 1.521 56.829 55.300 0.013 0.000 1.111 154 M CB -0.263 32.353 32.600 0.027 0.000 1.401 154 M HN 0.163 nan 8.290 nan 0.000 0.448 155 K N -0.599 119.792 120.400 -0.016 0.000 2.366 155 K HA 0.030 4.351 4.320 0.001 0.000 0.198 155 K C 0.169 176.751 176.600 -0.030 0.000 1.044 155 K CA 0.348 56.621 56.287 -0.023 0.000 0.973 155 K CB -0.483 32.000 32.500 -0.029 0.000 0.767 155 K HN 0.237 nan 8.250 nan 0.000 0.475 156 L N 3.689 124.892 121.223 -0.032 0.000 2.485 156 L HA 0.003 4.344 4.340 0.001 0.000 0.275 156 L C 0.257 177.119 176.870 -0.014 0.000 1.207 156 L CA -0.532 54.290 54.840 -0.030 0.000 0.855 156 L CB -0.055 41.979 42.059 -0.041 0.000 1.114 156 L HN 0.360 nan 8.230 nan 0.000 0.485 157 N N 0.715 119.416 118.700 0.002 0.000 2.288 157 N HA -0.027 4.713 4.740 0.001 0.000 0.237 157 N C 0.276 175.803 175.510 0.028 0.000 1.311 157 N CA -0.396 52.676 53.050 0.037 0.000 0.909 157 N CB 0.424 38.952 38.487 0.068 0.000 1.167 157 N HN 0.431 nan 8.380 nan 0.000 0.476 158 D N -0.026 120.376 120.400 0.004 0.000 2.104 158 D HA -0.128 4.512 4.640 0.001 0.000 0.194 158 D C 1.774 177.830 176.300 -0.408 0.000 0.994 158 D CA 1.258 55.165 54.000 -0.155 0.000 0.830 158 D CB -0.323 40.401 40.800 -0.128 0.000 0.959 158 D HN 0.556 nan 8.370 nan 0.000 0.452 159 I N 1.135 121.503 120.570 -0.337 0.000 2.208 159 I HA -0.281 3.889 4.170 0.001 0.000 0.245 159 I C 2.433 178.447 176.117 -0.170 0.000 1.097 159 I CA 1.210 62.264 61.300 -0.410 0.000 1.363 159 I CB -0.171 37.636 38.000 -0.322 0.000 1.051 159 I HN -0.057 nan 8.210 nan 0.000 0.413 160 A N 0.313 123.183 122.820 0.082 0.000 1.930 160 A HA -0.189 4.131 4.320 0.001 0.000 0.217 160 A C 2.210 179.776 177.584 -0.029 0.000 1.175 160 A CA 1.252 53.338 52.037 0.082 0.000 0.627 160 A CB -0.686 18.413 19.000 0.164 0.000 0.815 160 A HN 0.379 nan 8.150 nan 0.000 0.443 161 L N -0.137 121.047 121.223 -0.065 0.000 2.012 161 L HA -0.191 4.149 4.340 0.001 0.000 0.210 161 L C 2.600 179.431 176.870 -0.065 0.000 1.073 161 L CA 2.349 57.137 54.840 -0.087 0.000 0.748 161 L CB -1.017 41.001 42.059 -0.068 0.000 0.891 161 L HN 0.541 nan 8.230 nan 0.000 0.431 162 c N -0.085 118.457 118.600 -0.096 0.000 2.413 162 c HA -0.159 4.411 4.570 0.001 0.000 0.276 162 c C 3.009 177.120 174.090 0.035 0.000 1.248 162 c CA 1.097 57.424 56.329 -0.003 0.000 1.742 162 c CB -1.029 41.471 42.510 -0.016 0.000 2.017 162 c HN 0.626 nan 8.230 nan 0.000 0.481 163 R N 0.410 120.889 120.500 -0.036 0.000 2.066 163 R HA -0.087 4.253 4.340 0.001 0.000 0.232 163 R C 2.151 178.432 176.300 -0.032 0.000 1.131 163 R CA 2.487 58.563 56.100 -0.039 0.000 0.955 163 R CB -1.352 28.909 30.300 -0.064 0.000 0.851 163 R HN 0.609 nan 8.270 nan 0.000 0.432 164 T N 0.787 115.307 114.554 -0.055 0.000 2.684 164 T HA -0.176 4.174 4.350 0.001 0.000 0.267 164 T C 1.673 176.305 174.700 -0.113 0.000 1.036 164 T CA 1.504 63.541 62.100 -0.105 0.000 1.148 164 T CB -0.567 68.209 68.868 -0.154 0.000 0.863 164 T HN 0.466 nan 8.240 nan 0.000 0.436 165 H N 1.254 120.233 119.070 -0.152 0.000 2.289 165 H HA -0.135 4.422 4.556 0.001 0.000 0.296 165 H C 2.403 177.801 175.328 0.117 0.000 1.091 165 H CA 1.915 57.951 56.048 -0.019 0.000 1.274 165 H CB -0.295 29.540 29.762 0.122 0.000 1.364 165 H HN 0.364 nan 8.280 nan 0.000 0.490 166 A N 0.974 123.833 122.820 0.065 0.000 1.930 166 A HA -0.000 4.320 4.320 0.001 0.000 0.217 166 A C 2.534 180.160 177.584 0.070 0.000 1.175 166 A CA 1.500 53.585 52.037 0.080 0.000 0.627 166 A CB -0.844 18.215 19.000 0.098 0.000 0.815 166 A HN 0.571 nan 8.150 nan 0.000 0.443 167 A N 0.171 122.974 122.820 -0.028 0.000 2.235 167 A HA 0.136 4.456 4.320 0.001 0.000 0.208 167 A C 2.105 179.604 177.584 -0.142 0.000 1.172 167 A CA 1.425 53.420 52.037 -0.069 0.000 0.786 167 A CB -0.668 18.283 19.000 -0.081 0.000 0.804 167 A HN 0.886 nan 8.150 nan 0.000 0.479 168 S N -1.205 114.332 115.700 -0.273 0.000 2.558 168 S HA 0.269 4.740 4.470 0.001 0.000 0.217 168 S C 0.043 174.282 174.600 -0.602 0.000 0.975 168 S CA -0.362 57.562 58.200 -0.460 0.000 0.912 168 S CB -0.488 62.356 63.200 -0.593 0.000 0.776 168 S HN 0.238 nan 8.310 nan 0.000 0.526 169 F N 1.801 121.677 119.950 -0.124 0.000 2.420 169 F HA 0.576 5.104 4.527 0.001 0.000 0.342 169 F C 0.403 176.161 175.800 -0.070 0.000 1.113 169 F CA -1.136 56.820 58.000 -0.073 0.000 1.059 169 F CB 1.335 40.297 39.000 -0.063 0.000 1.128 169 F HN -0.146 nan 8.300 nan 0.000 0.475 176 N N 1.446 120.148 118.700 0.003 0.000 2.558 176 N HA 0.248 4.988 4.740 0.001 0.000 0.281 176 N C -0.775 174.740 175.510 0.009 0.000 1.219 176 N CA 0.152 53.203 53.050 0.002 0.000 0.942 176 N CB 1.370 39.859 38.487 0.004 0.000 1.241 176 N HN 0.135 nan 8.380 nan 0.000 0.511 177 S N 1.214 116.922 115.700 0.014 0.000 2.549 177 S HA 0.215 4.686 4.470 0.001 0.000 0.297 177 S C 1.035 175.650 174.600 0.025 0.000 1.115 177 S CA -0.779 57.441 58.200 0.034 0.000 1.059 177 S CB 0.723 63.953 63.200 0.050 0.000 1.046 177 S HN 0.429 nan 8.310 nan 0.000 0.506 178 N N 3.009 121.727 118.700 0.030 0.000 2.314 178 N HA -0.075 4.665 4.740 0.001 0.000 0.200 178 N C -0.320 175.187 175.510 -0.006 0.000 1.135 178 N CA -0.115 52.934 53.050 -0.001 0.000 0.835 178 N CB -0.183 38.296 38.487 -0.014 0.000 0.989 178 N HN 0.668 nan 8.380 nan 0.000 0.478 179 Y N 2.272 122.524 120.300 -0.080 0.000 2.624 179 Y HA 0.170 4.720 4.550 0.001 0.000 0.354 179 Y C -0.222 175.554 175.900 -0.206 0.000 1.051 179 Y CA -0.647 57.377 58.100 -0.126 0.000 1.377 179 Y CB 0.182 38.555 38.460 -0.145 0.000 1.168 179 Y HN -0.106 nan 8.280 nan 0.000 0.525 180 R N 3.963 124.349 120.500 -0.191 0.000 2.750 180 R HA 0.305 4.645 4.340 0.001 0.000 0.281 180 R C -0.816 175.334 176.300 -0.249 0.000 0.972 180 R CA -1.057 54.923 56.100 -0.201 0.000 0.912 180 R CB 0.807 31.029 30.300 -0.130 0.000 1.187 180 R HN 0.692 nan 8.270 nan 0.000 0.464 181 H N 2.158 121.292 119.070 0.107 0.000 2.732 181 H HA 0.200 4.756 4.556 0.001 0.000 0.351 181 H C -1.793 173.544 175.328 0.014 0.000 1.090 181 H CA -1.533 54.581 56.048 0.109 0.000 1.431 181 H CB 0.038 29.956 29.762 0.261 0.000 1.447 181 H HN 0.249 nan 8.280 nan 0.000 0.582 182 P HA 0.374 nan 4.420 nan 0.000 0.277 182 P C -0.882 176.414 177.300 -0.005 0.000 1.271 182 P CA -0.556 62.515 63.100 -0.049 0.000 0.795 182 P CB 0.984 32.596 31.700 -0.147 0.000 1.101 183 A N -0.174 122.575 122.820 -0.120 0.000 2.515 183 A HA 0.657 4.977 4.320 0.001 0.000 0.296 183 A C -1.352 176.180 177.584 -0.087 0.000 1.094 183 A CA -0.644 51.378 52.037 -0.024 0.000 0.718 183 A CB 1.357 20.374 19.000 0.028 0.000 1.307 183 A HN 0.252 nan 8.150 nan 0.000 0.408 184 V N 1.240 121.186 119.914 0.053 0.000 2.487 184 V HA 0.354 4.474 4.120 0.001 0.000 0.298 184 V C -1.223 174.982 176.094 0.185 0.000 1.028 184 V CA -0.413 61.939 62.300 0.087 0.000 0.860 184 V CB 1.292 33.174 31.823 0.098 0.000 0.991 184 V HN 0.791 nan 8.190 nan 0.000 0.427 185 Y N 3.558 123.867 120.300 0.015 0.000 2.326 185 Y HA 0.466 5.017 4.550 0.001 0.000 0.337 185 Y C 0.121 176.068 175.900 0.078 0.000 1.023 185 Y CA -0.815 57.309 58.100 0.039 0.000 1.143 185 Y CB 1.253 39.699 38.460 -0.024 0.000 1.183 185 Y HN 0.688 nan 8.280 nan 0.000 0.485 186 D N 5.294 125.443 120.400 -0.419 0.000 2.396 186 D HA 0.103 4.744 4.640 0.001 0.000 0.225 186 D C 0.335 176.311 176.300 -0.540 0.000 1.121 186 D CA 0.088 53.916 54.000 -0.287 0.000 0.853 186 D CB 0.857 41.607 40.800 -0.083 0.000 1.043 186 D HN 0.815 nan 8.370 nan 0.000 0.500 187 E N 2.691 122.769 120.200 -0.203 0.000 2.208 187 E HA -0.143 4.207 4.350 0.001 0.000 0.193 187 E C 1.474 178.073 176.600 -0.001 0.000 0.988 187 E CA 0.501 56.893 56.400 -0.014 0.000 0.828 187 E CB 0.508 30.339 29.700 0.219 0.000 0.763 187 E HN 0.449 nan 8.360 nan 0.000 0.478 188 K N 1.143 121.537 120.400 -0.010 0.000 1.991 188 K HA -0.127 4.193 4.320 0.001 0.000 0.207 188 K C 1.648 178.236 176.600 -0.020 0.000 1.045 188 K CA 1.098 57.390 56.287 0.009 0.000 0.937 188 K CB 0.249 32.762 32.500 0.022 0.000 0.720 188 K HN -0.101 nan 8.250 nan 0.000 0.438 189 E N 1.023 121.188 120.200 -0.057 0.000 2.502 189 E HA -0.039 4.311 4.350 0.001 0.000 0.194 189 E C -0.352 176.190 176.600 -0.097 0.000 1.062 189 E CA 0.278 56.644 56.400 -0.057 0.000 0.867 189 E CB 0.203 29.882 29.700 -0.035 0.000 0.888 189 E HN 0.273 nan 8.360 nan 0.000 0.510 190 K N 0.835 121.136 120.400 -0.164 0.000 3.156 190 K HA -0.128 4.193 4.320 0.001 0.000 0.266 190 K C -0.625 175.874 176.600 -0.168 0.000 0.966 190 K CA 0.692 56.900 56.287 -0.132 0.000 0.719 190 K CB -1.798 30.733 32.500 0.051 0.000 1.333 190 K HN 0.048 nan 8.250 nan 0.000 0.468 191 T N 0.065 114.380 114.554 -0.398 0.000 2.848 191 T HA 0.291 4.642 4.350 0.001 0.000 0.285 191 T C -0.556 173.933 174.700 -0.353 0.000 0.995 191 T CA -0.662 61.255 62.100 -0.306 0.000 0.970 191 T CB 1.867 70.566 68.868 -0.282 0.000 0.976 191 T HN 0.365 nan 8.240 nan 0.000 0.441 192 c N 5.437 123.933 118.600 -0.174 0.000 2.285 192 c HA 0.459 5.030 4.570 0.001 0.000 0.335 192 c C -0.222 173.711 174.090 -0.262 0.000 1.267 192 c CA -0.532 55.789 56.329 -0.014 0.000 1.762 192 c CB -1.138 41.448 42.510 0.127 0.000 2.365 192 c HN 0.862 nan 8.230 nan 0.000 0.527 193 H N 6.640 125.726 119.070 0.027 0.000 2.551 193 H HA 0.289 4.845 4.556 0.001 0.000 0.321 193 H C -0.242 175.109 175.328 0.037 0.000 1.028 193 H CA -0.284 55.765 56.048 0.002 0.000 1.215 193 H CB 1.136 30.856 29.762 -0.071 0.000 1.414 193 H HN 0.630 nan 8.280 nan 0.000 0.480 194 M N 3.606 123.283 119.600 0.129 0.000 2.238 194 M HA 0.182 4.662 4.480 0.001 0.000 0.347 194 M C -0.022 176.441 176.300 0.271 0.000 1.173 194 M CA 0.013 55.391 55.300 0.129 0.000 1.147 194 M CB 0.794 33.310 32.600 -0.139 0.000 1.547 194 M HN 0.295 nan 8.290 nan 0.000 0.455 195 L N 2.017 123.408 121.223 0.279 0.000 2.309 195 L HA 0.233 4.573 4.340 0.001 0.000 0.282 195 L C 0.197 177.231 176.870 0.275 0.000 1.036 195 L CA -0.359 54.660 54.840 0.297 0.000 0.806 195 L CB 1.189 43.424 42.059 0.292 0.000 1.220 195 L HN 0.692 nan 8.230 nan 0.000 0.429 196 Y N 3.321 123.636 120.300 0.024 0.000 2.343 196 Y HA 0.275 4.826 4.550 0.001 0.000 0.294 196 Y C 0.594 176.440 175.900 -0.090 0.000 1.122 196 Y CA 0.304 58.236 58.100 -0.280 0.000 1.173 196 Y CB 0.537 38.695 38.460 -0.505 0.000 1.077 196 Y HN 0.285 nan 8.280 nan 0.000 0.542 197 L N 1.594 122.856 121.223 0.065 0.000 2.290 197 L HA 0.207 4.548 4.340 0.001 0.000 0.284 197 L C 1.206 178.215 176.870 0.231 0.000 1.078 197 L CA 0.153 55.009 54.840 0.027 0.000 0.815 197 L CB 1.288 43.186 42.059 -0.269 0.000 1.162 197 L HN 0.202 nan 8.230 nan 0.000 0.435 198 S N 1.187 117.017 115.700 0.217 0.000 2.517 198 S HA 0.173 4.643 4.470 0.001 0.000 0.214 198 S C 0.889 175.670 174.600 0.302 0.000 0.991 198 S CA -0.073 58.282 58.200 0.258 0.000 0.906 198 S CB 0.299 63.594 63.200 0.158 0.000 0.789 198 S HN 0.646 nan 8.310 nan 0.000 0.513 199 A N 1.177 124.194 122.820 0.327 0.000 2.483 199 A HA 0.466 4.787 4.320 0.001 0.000 0.238 199 A C 0.786 178.693 177.584 0.538 0.000 1.070 199 A CA -0.196 52.085 52.037 0.406 0.000 0.770 199 A CB 0.257 19.536 19.000 0.465 0.000 1.008 199 A HN 0.529 nan 8.150 nan 0.000 0.497 200 Q N -0.507 119.573 119.800 0.465 0.000 2.288 200 Q HA 0.200 4.541 4.340 0.001 0.000 0.256 200 Q C 0.039 176.281 176.000 0.403 0.000 0.835 200 Q CA 0.378 56.383 55.803 0.337 0.000 0.958 200 Q CB 0.920 29.694 28.738 0.060 0.000 1.125 200 Q HN 0.864 nan 8.270 nan 0.000 0.513 201 E N 0.840 121.184 120.200 0.241 0.000 2.275 201 E HA 0.329 4.680 4.350 0.001 0.000 0.270 201 E C -1.551 174.766 176.600 -0.472 0.000 0.882 201 E CA -0.446 55.878 56.400 -0.126 0.000 0.758 201 E CB 1.211 30.861 29.700 -0.083 0.000 1.195 201 E HN 0.073 nan 8.360 nan 0.000 0.419 202 N N 6.058 124.198 118.700 -0.933 0.000 2.685 202 N HA 0.218 4.958 4.740 0.001 0.000 0.252 202 N C -1.281 173.966 175.510 -0.437 0.000 1.261 202 N CA -0.320 52.295 53.050 -0.725 0.000 0.768 202 N CB 0.582 38.415 38.487 -1.091 0.000 1.304 202 N HN 0.354 nan 8.380 nan 0.000 0.536 203 M N 0.911 120.367 119.600 -0.241 0.000 2.719 203 M HA 0.595 5.075 4.480 0.001 0.000 0.291 203 M C 0.634 176.879 176.300 -0.092 0.000 1.264 203 M CA -0.166 55.048 55.300 -0.144 0.000 0.811 203 M CB 0.997 33.528 32.600 -0.116 0.000 1.756 203 M HN 0.550 nan 8.290 nan 0.000 0.464 220 C N 2.597 122.006 119.300 0.183 0.000 1.569 220 C HA 0.246 4.707 4.460 0.001 0.000 0.185 220 C C -0.251 174.883 174.990 0.240 0.000 0.896 220 C CA 0.790 59.859 59.018 0.085 0.000 3.365 220 C CB -3.177 24.590 27.740 0.044 0.000 1.914 220 C HN 2.100 nan 8.230 nan 0.000 0.188 221 F N 1.474 121.481 119.950 0.096 0.000 2.719 221 F HA 0.871 5.398 4.527 0.001 0.000 0.309 221 F C -0.802 175.019 175.800 0.035 0.000 1.138 221 F CA -1.303 56.749 58.000 0.087 0.000 0.943 221 F CB 1.377 40.487 39.000 0.184 0.000 1.304 221 F HN 0.549 nan 8.300 nan 0.000 0.445 222 K N 0.668 121.170 120.400 0.171 0.000 2.536 222 K HA 0.690 5.010 4.320 0.001 0.000 0.269 222 K C -3.563 173.054 176.600 0.028 0.000 0.965 222 K CA -1.960 54.360 56.287 0.055 0.000 0.860 222 K CB 2.840 35.342 32.500 0.003 0.000 1.423 222 K HN 0.405 nan 8.250 nan 0.000 0.438 223 P HA 0.273 nan 4.420 nan 0.000 0.284 223 P C -1.262 176.132 177.300 0.156 0.000 1.253 223 P CA 0.226 63.315 63.100 -0.017 0.000 0.800 223 P CB 1.119 32.840 31.700 0.034 0.000 0.961 224 D N 1.185 121.628 120.400 0.072 0.000 2.643 224 D HA 0.365 5.005 4.640 0.001 0.000 0.283 224 D C -1.216 175.037 176.300 -0.078 0.000 1.242 224 D CA -0.488 53.599 54.000 0.144 0.000 0.863 224 D CB 1.899 42.789 40.800 0.151 0.000 1.382 224 D HN 0.165 nan 8.370 nan 0.000 0.444 225 K N 1.192 121.536 120.400 -0.094 0.000 2.413 225 K HA 0.512 4.832 4.320 0.001 0.000 0.257 225 K C -1.190 175.385 176.600 -0.041 0.000 0.946 225 K CA -0.745 55.474 56.287 -0.113 0.000 0.823 225 K CB 1.738 34.051 32.500 -0.312 0.000 1.109 225 K HN 0.462 nan 8.250 nan 0.000 0.427 226 D N -0.460 119.905 120.400 -0.059 0.000 2.652 226 D HA 0.040 4.680 4.640 0.001 0.000 0.285 226 D C 0.581 176.757 176.300 -0.206 0.000 1.173 226 D CA -0.771 53.115 54.000 -0.190 0.000 0.981 226 D CB 0.718 41.341 40.800 -0.295 0.000 1.440 226 D HN 0.376 nan 8.370 nan 0.000 0.485 227 E N -0.647 119.440 120.200 -0.188 0.000 2.160 227 E HA -0.204 4.146 4.350 0.001 0.000 0.195 227 E C 1.458 177.967 176.600 -0.152 0.000 0.991 227 E CA 1.622 57.939 56.400 -0.138 0.000 0.810 227 E CB 0.034 29.672 29.700 -0.103 0.000 0.742 227 E HN 0.471 nan 8.360 nan 0.000 0.466 228 S N -0.567 114.962 115.700 -0.285 0.000 2.428 228 S HA -0.073 4.397 4.470 0.001 0.000 0.230 228 S C 1.532 176.076 174.600 -0.095 0.000 1.014 228 S CA 0.498 58.546 58.200 -0.254 0.000 0.957 228 S CB -0.462 62.514 63.200 -0.373 0.000 0.784 228 S HN 0.327 nan 8.310 nan 0.000 0.499 229 F N 2.698 122.621 119.950 -0.044 0.000 2.797 229 F HA 0.204 4.732 4.527 0.001 0.000 0.302 229 F C 2.346 178.104 175.800 -0.069 0.000 1.130 229 F CA 0.061 58.035 58.000 -0.044 0.000 1.387 229 F CB -0.249 38.696 39.000 -0.093 0.000 1.107 229 F HN 0.385 nan 8.300 nan 0.000 0.577 230 E N 1.278 121.519 120.200 0.068 0.000 2.219 230 E HA -0.265 4.086 4.350 0.001 0.000 0.198 230 E C 0.706 177.315 176.600 0.015 0.000 0.998 230 E CA 1.914 58.297 56.400 -0.028 0.000 0.818 230 E CB -0.579 29.090 29.700 -0.053 0.000 0.741 230 E HN 0.490 nan 8.360 nan 0.000 0.477 231 N N -0.171 118.588 118.700 0.098 0.000 2.280 231 N HA 0.128 4.869 4.740 0.001 0.000 0.192 231 N C -0.951 174.639 175.510 0.132 0.000 1.109 231 N CA -0.366 52.775 53.050 0.151 0.000 0.855 231 N CB 0.397 38.952 38.487 0.112 0.000 0.974 231 N HN 0.018 nan 8.380 nan 0.000 0.482 232 L N 1.247 122.536 121.223 0.110 0.000 2.371 232 L HA 0.308 4.648 4.340 0.001 0.000 0.272 232 L C -0.085 176.816 176.870 0.051 0.000 1.124 232 L CA -0.669 54.220 54.840 0.082 0.000 0.816 232 L CB 1.301 43.413 42.059 0.089 0.000 1.129 232 L HN -0.112 nan 8.230 nan 0.000 0.448 233 V N 4.948 124.874 119.914 0.021 0.000 2.407 233 V HA 0.389 4.509 4.120 0.001 0.000 0.291 233 V C -1.141 174.896 176.094 -0.095 0.000 1.018 233 V CA -0.684 61.521 62.300 -0.158 0.000 0.842 233 V CB 1.126 32.707 31.823 -0.404 0.000 0.996 233 V HN 0.625 nan 8.190 nan 0.000 0.426 234 Y N 6.963 127.132 120.300 -0.219 0.000 2.336 234 Y HA 0.675 5.226 4.550 0.001 0.000 0.335 234 Y C -0.564 175.256 175.900 -0.133 0.000 1.046 234 Y CA -0.393 57.631 58.100 -0.126 0.000 1.198 234 Y CB 1.158 39.543 38.460 -0.126 0.000 1.182 234 Y HN 0.693 nan 8.280 nan 0.000 0.502 235 L N 7.249 128.100 121.223 -0.620 0.000 2.427 235 L HA 0.319 4.659 4.340 0.001 0.000 0.264 235 L C 0.050 176.672 176.870 -0.413 0.000 0.989 235 L CA -0.790 53.815 54.840 -0.392 0.000 0.865 235 L CB 1.420 43.327 42.059 -0.253 0.000 1.209 235 L HN 0.753 nan 8.230 nan 0.000 0.430 236 S N 1.790 117.336 115.700 -0.258 0.000 2.572 236 S HA 0.027 4.497 4.470 0.001 0.000 0.267 236 S C 1.218 175.742 174.600 -0.127 0.000 1.361 236 S CA -0.006 58.099 58.200 -0.158 0.000 1.009 236 S CB 0.693 63.855 63.200 -0.063 0.000 0.888 236 S HN 0.801 nan 8.310 nan 0.000 0.553 237 K N 0.963 121.299 120.400 -0.107 0.000 2.442 237 K HA -0.094 4.226 4.320 0.001 0.000 0.198 237 K C 0.825 177.379 176.600 -0.077 0.000 1.044 237 K CA 1.737 57.971 56.287 -0.090 0.000 0.948 237 K CB -0.715 31.724 32.500 -0.101 0.000 0.762 237 K HN 0.724 nan 8.250 nan 0.000 0.472 238 N N 0.887 119.543 118.700 -0.073 0.000 2.230 238 N HA 0.078 4.818 4.740 0.001 0.000 0.202 238 N C -0.833 174.656 175.510 -0.034 0.000 1.119 238 N CA -0.469 52.547 53.050 -0.057 0.000 0.851 238 N CB 0.861 39.309 38.487 -0.066 0.000 0.990 238 N HN -0.102 nan 8.380 nan 0.000 0.497 239 V N 2.286 122.181 119.914 -0.030 0.000 2.673 239 V HA -0.022 4.098 4.120 0.001 0.000 0.303 239 V C 0.892 177.021 176.094 0.060 0.000 1.046 239 V CA 0.063 62.370 62.300 0.011 0.000 1.126 239 V CB 0.293 32.094 31.823 -0.036 0.000 0.934 239 V HN 0.279 nan 8.190 nan 0.000 0.487 240 R N 3.849 124.417 120.500 0.115 0.000 2.570 240 R HA 0.036 4.377 4.340 0.001 0.000 0.277 240 R C 1.136 177.558 176.300 0.202 0.000 1.039 240 R CA 0.143 56.318 56.100 0.126 0.000 1.065 240 R CB 0.107 30.486 30.300 0.132 0.000 0.964 240 R HN 0.698 nan 8.270 nan 0.000 0.428 241 N N 1.268 120.030 118.700 0.104 0.000 2.244 241 N HA -0.148 4.592 4.740 0.001 0.000 0.183 241 N C 0.151 175.646 175.510 -0.026 0.000 1.016 241 N CA 1.002 54.107 53.050 0.091 0.000 0.866 241 N CB 0.125 38.618 38.487 0.009 0.000 0.980 241 N HN 0.605 nan 8.380 nan 0.000 0.430 242 D N 0.725 121.079 120.400 -0.077 0.000 2.690 242 D HA -0.070 4.571 4.640 0.001 0.000 0.236 242 D C 1.239 177.397 176.300 -0.236 0.000 1.218 242 D CA -0.459 53.406 54.000 -0.224 0.000 0.829 242 D CB -1.029 39.684 40.800 -0.146 0.000 1.009 242 D HN 0.486 nan 8.370 nan 0.000 0.482 243 W N 1.607 122.912 121.300 0.008 0.000 2.392 243 W HA -0.176 4.485 4.660 0.001 0.000 0.279 243 W C 0.515 177.061 176.519 0.045 0.000 1.225 243 W CA 0.831 58.197 57.345 0.035 0.000 1.233 243 W CB -0.764 28.731 29.460 0.059 0.000 1.122 243 W HN 0.028 nan 8.180 nan 0.000 0.561 244 D N 1.136 120.954 120.400 -0.970 0.000 2.263 244 D HA -0.203 4.437 4.640 0.001 0.000 0.208 244 D C 1.498 177.632 176.300 -0.277 0.000 0.971 244 D CA 1.210 54.779 54.000 -0.718 0.000 0.867 244 D CB -0.520 39.676 40.800 -1.005 0.000 0.929 244 D HN 0.108 nan 8.370 nan 0.000 0.492 245 K N -0.194 120.065 120.400 -0.236 0.000 2.335 245 K HA 0.139 4.459 4.320 0.001 0.000 0.195 245 K C 1.623 178.155 176.600 -0.112 0.000 1.058 245 K CA 0.306 56.497 56.287 -0.159 0.000 0.988 245 K CB 0.582 32.992 32.500 -0.151 0.000 0.880 245 K HN 0.081 nan 8.250 nan 0.000 0.513 246 K N -0.344 120.021 120.400 -0.059 0.000 2.380 246 K HA 0.195 4.516 4.320 0.001 0.000 0.198 246 K C 0.410 177.007 176.600 -0.004 0.000 1.070 246 K CA 0.070 56.339 56.287 -0.030 0.000 1.040 246 K CB 0.635 33.140 32.500 0.009 0.000 0.903 246 K HN -0.032 nan 8.250 nan 0.000 0.549 247 c N 1.450 120.086 118.600 0.060 0.000 2.707 247 c HA 0.485 5.055 4.570 0.001 0.000 0.313 247 c C -2.479 171.675 174.090 0.107 0.000 1.209 247 c CA -1.695 54.709 56.329 0.125 0.000 1.635 247 c CB 2.072 44.763 42.510 0.302 0.000 2.206 247 c HN 0.099 nan 8.230 nan 0.000 0.485 248 P HA 0.270 nan 4.420 nan 0.000 0.269 248 P C 0.137 177.593 177.300 0.259 0.000 1.209 248 P CA 0.182 63.386 63.100 0.174 0.000 0.776 248 P CB 0.757 32.631 31.700 0.291 0.000 0.876 249 R N 1.324 121.912 120.500 0.146 0.000 4.528 249 R HA 0.191 4.532 4.340 0.001 0.000 0.121 249 R C -0.184 176.071 176.300 -0.075 0.000 0.727 249 R CA -0.130 55.886 56.100 -0.140 0.000 0.977 249 R CB 0.286 30.401 30.300 -0.307 0.000 1.506 249 R HN 0.233 nan 8.270 nan 0.000 0.428 250 K N 1.818 122.215 120.400 -0.005 0.000 2.237 250 K HA 0.164 4.484 4.320 0.001 0.000 0.270 250 K C -0.693 175.984 176.600 0.127 0.000 1.015 250 K CA -0.183 56.122 56.287 0.030 0.000 0.949 250 K CB 0.927 33.440 32.500 0.023 0.000 0.976 250 K HN 0.226 nan 8.250 nan 0.000 0.472 251 N N 1.217 119.987 118.700 0.116 0.000 2.503 251 N HA 0.175 4.915 4.740 0.001 0.000 0.267 251 N C -0.791 174.784 175.510 0.109 0.000 1.214 251 N CA -0.288 52.838 53.050 0.126 0.000 0.959 251 N CB 0.588 39.147 38.487 0.119 0.000 1.142 251 N HN 0.224 nan 8.380 nan 0.000 0.455 252 L N 1.242 122.508 121.223 0.071 0.000 2.277 252 L HA 0.466 4.807 4.340 0.001 0.000 0.284 252 L C 0.878 177.804 176.870 0.092 0.000 1.028 252 L CA -0.838 54.049 54.840 0.079 0.000 0.835 252 L CB 0.857 42.923 42.059 0.013 0.000 1.215 252 L HN 0.574 nan 8.230 nan 0.000 0.425 253 G N 1.163 110.039 108.800 0.127 0.000 2.507 253 G HA2 0.236 4.197 3.960 0.001 0.000 0.271 253 G HA3 0.236 4.197 3.960 0.001 0.000 0.271 253 G C 0.319 175.326 174.900 0.178 0.000 1.189 253 G CA -0.372 44.812 45.100 0.140 0.000 0.859 253 G HN 0.914 nan 8.290 nan 0.000 0.542 254 N N -1.979 116.817 118.700 0.160 0.000 2.741 254 N HA -0.123 4.617 4.740 0.001 0.000 0.250 254 N C -0.140 175.497 175.510 0.212 0.000 1.115 254 N CA 0.628 53.770 53.050 0.152 0.000 0.724 254 N CB -0.878 37.690 38.487 0.135 0.000 1.090 254 N HN 1.006 nan 8.380 nan 0.000 0.558 255 A N 0.282 123.231 122.820 0.215 0.000 2.549 255 A HA 0.665 4.985 4.320 0.001 0.000 0.297 255 A C -0.756 176.870 177.584 0.070 0.000 1.061 255 A CA -0.874 51.287 52.037 0.206 0.000 0.690 255 A CB 1.546 20.671 19.000 0.208 0.000 1.287 255 A HN 0.233 nan 8.150 nan 0.000 0.402 256 K N 1.204 121.571 120.400 -0.056 0.000 2.385 256 K HA 0.723 5.044 4.320 0.001 0.000 0.248 256 K C -1.313 175.173 176.600 -0.190 0.000 0.955 256 K CA -0.624 55.554 56.287 -0.181 0.000 0.816 256 K CB 1.524 33.766 32.500 -0.429 0.000 1.250 256 K HN 0.424 nan 8.250 nan 0.000 0.434 257 F N 0.876 120.811 119.950 -0.025 0.000 2.563 257 F HA 0.269 4.796 4.527 0.001 0.000 0.363 257 F C 1.296 176.937 175.800 -0.265 0.000 1.123 257 F CA 0.838 58.778 58.000 -0.101 0.000 1.307 257 F CB 1.030 40.108 39.000 0.130 0.000 1.115 257 F HN 0.845 nan 8.300 nan 0.000 0.592 258 G N 2.677 111.430 108.800 -0.079 0.000 2.975 258 G HA2 0.713 4.674 3.960 0.001 0.000 0.291 258 G HA3 0.713 4.674 3.960 0.001 0.000 0.291 258 G C -1.855 172.933 174.900 -0.187 0.000 1.334 258 G CA -0.934 44.049 45.100 -0.195 0.000 0.843 258 G HN 0.470 nan 8.290 nan 0.000 0.548 259 L N 0.418 121.552 121.223 -0.148 0.000 2.362 259 L HA 0.404 4.745 4.340 0.001 0.000 0.275 259 L C -0.660 176.227 176.870 0.028 0.000 0.998 259 L CA -0.743 54.048 54.840 -0.080 0.000 0.820 259 L CB 2.452 44.437 42.059 -0.124 0.000 1.270 259 L HN 0.601 nan 8.230 nan 0.000 0.415 260 W N 5.224 126.470 121.300 -0.090 0.000 2.419 260 W HA 0.398 5.058 4.660 0.001 0.000 0.312 260 W C -1.392 175.106 176.519 -0.035 0.000 1.323 260 W CA -0.352 56.976 57.345 -0.028 0.000 1.293 260 W CB 1.247 30.730 29.460 0.037 0.000 1.324 260 W HN 0.159 nan 8.180 nan 0.000 0.512 261 V N 7.351 126.972 119.914 -0.488 0.000 2.289 261 V HA -0.020 4.100 4.120 0.001 0.000 0.272 261 V C 0.045 175.829 176.094 -0.516 0.000 1.026 261 V CA -0.560 61.517 62.300 -0.372 0.000 0.807 261 V CB 0.700 32.378 31.823 -0.241 0.000 1.044 261 V HN 0.653 nan 8.190 nan 0.000 0.443 262 D N 4.390 124.526 120.400 -0.440 0.000 2.802 262 D HA -0.146 4.494 4.640 0.001 0.000 0.229 262 D C 1.171 177.296 176.300 -0.293 0.000 1.203 262 D CA 2.070 55.910 54.000 -0.266 0.000 0.712 262 D CB -0.980 39.726 40.800 -0.156 0.000 0.973 262 D HN 1.333 nan 8.370 nan 0.000 0.407 263 G N 0.680 109.037 108.800 -0.737 0.000 2.179 263 G HA2 -0.283 3.678 3.960 0.001 0.000 0.220 263 G HA3 -0.283 3.678 3.960 0.001 0.000 0.220 263 G C 0.175 174.563 174.900 -0.852 0.000 0.990 263 G CA 0.144 44.920 45.100 -0.540 0.000 0.646 263 G HN 0.848 nan 8.290 nan 0.000 0.517 264 N N -1.487 116.428 118.700 -1.309 0.000 2.591 264 N HA 0.436 5.177 4.740 0.001 0.000 0.263 264 N C -1.027 174.070 175.510 -0.688 0.000 1.308 264 N CA -0.222 52.345 53.050 -0.805 0.000 0.837 264 N CB 1.756 40.026 38.487 -0.361 0.000 1.548 264 N HN 0.270 nan 8.380 nan 0.000 0.493 265 c N 2.196 120.707 118.600 -0.148 0.000 2.285 265 c HA 0.483 5.054 4.570 0.001 0.000 0.335 265 c C -0.373 173.662 174.090 -0.091 0.000 1.267 265 c CA -0.203 56.147 56.329 0.036 0.000 1.762 265 c CB -0.648 41.986 42.510 0.205 0.000 2.365 265 c HN 0.556 nan 8.230 nan 0.000 0.527 266 E N 3.262 123.384 120.200 -0.129 0.000 2.235 266 E HA 0.333 4.684 4.350 0.001 0.000 0.265 266 E C -0.483 176.016 176.600 -0.169 0.000 0.940 266 E CA -0.602 55.706 56.400 -0.152 0.000 0.819 266 E CB 0.983 30.586 29.700 -0.161 0.000 1.206 266 E HN 0.646 nan 8.360 nan 0.000 0.409 267 E N 1.180 121.272 120.200 -0.179 0.000 2.452 267 E HA 0.050 4.401 4.350 0.001 0.000 0.261 267 E C 0.152 176.624 176.600 -0.214 0.000 0.987 267 E CA 0.226 56.498 56.400 -0.213 0.000 0.926 267 E CB 0.437 30.020 29.700 -0.196 0.000 0.934 267 E HN 0.342 nan 8.360 nan 0.000 0.452 268 I N 5.956 126.357 120.570 -0.282 0.000 2.505 268 I HA -0.029 4.141 4.170 0.001 0.000 0.287 268 I C -1.172 174.840 176.117 -0.174 0.000 1.104 268 I CA -1.254 59.872 61.300 -0.290 0.000 1.387 268 I CB 0.379 38.051 38.000 -0.546 0.000 1.404 268 I HN 0.300 nan 8.210 nan 0.000 0.528 269 P HA -0.137 nan 4.420 nan 0.000 0.220 269 P C -0.099 177.258 177.300 0.095 0.000 1.152 269 P CA 1.015 64.110 63.100 -0.009 0.000 0.812 269 P CB 0.098 31.803 31.700 0.008 0.000 0.792 270 Y N 2.177 122.473 120.300 -0.006 0.000 2.491 270 Y HA 0.476 5.026 4.550 0.001 0.000 0.334 270 Y C -0.573 175.415 175.900 0.148 0.000 0.969 270 Y CA -1.099 57.043 58.100 0.069 0.000 1.241 270 Y CB 0.675 39.179 38.460 0.074 0.000 1.105 270 Y HN -0.244 nan 8.280 nan 0.000 0.503 271 V N 2.240 122.036 119.914 -0.198 0.000 3.078 271 V HA 0.613 4.733 4.120 0.001 0.000 0.311 271 V C -1.352 174.741 176.094 -0.002 0.000 1.138 271 V CA -1.512 60.747 62.300 -0.068 0.000 1.007 271 V CB 2.152 34.079 31.823 0.174 0.000 1.045 271 V HN 0.637 nan 8.190 nan 0.000 0.432 272 K N 2.115 122.568 120.400 0.089 0.000 2.240 272 K HA 0.456 4.776 4.320 0.001 0.000 0.271 272 K C -0.475 176.207 176.600 0.138 0.000 1.018 272 K CA -0.288 56.055 56.287 0.093 0.000 0.874 272 K CB 1.901 34.394 32.500 -0.011 0.000 1.098 272 K HN 0.899 nan 8.250 nan 0.000 0.458 273 E N 3.253 123.529 120.200 0.127 0.000 2.249 273 E HA 0.280 4.630 4.350 0.001 0.000 0.280 273 E C -0.976 175.591 176.600 -0.056 0.000 1.016 273 E CA -0.774 55.629 56.400 0.005 0.000 0.830 273 E CB 1.160 30.897 29.700 0.061 0.000 1.081 273 E HN 0.401 nan 8.360 nan 0.000 0.395 274 V N 1.139 120.979 119.914 -0.123 0.000 3.007 274 V HA 0.489 4.609 4.120 0.001 0.000 0.311 274 V C -0.722 175.323 176.094 -0.082 0.000 1.120 274 V CA -1.059 61.197 62.300 -0.073 0.000 0.980 274 V CB 1.942 33.739 31.823 -0.043 0.000 1.033 274 V HN 0.607 nan 8.190 nan 0.000 0.429 275 E N 2.068 122.241 120.200 -0.044 0.000 2.338 275 E HA 0.696 5.046 4.350 0.001 0.000 0.272 275 E C -0.053 176.552 176.600 0.008 0.000 1.029 275 E CA 0.267 56.654 56.400 -0.021 0.000 0.872 275 E CB 1.624 31.317 29.700 -0.012 0.000 1.015 275 E HN 1.280 nan 8.360 nan 0.000 0.417 276 A N 2.499 125.356 122.820 0.061 0.000 2.465 276 A HA 0.261 4.581 4.320 0.001 0.000 0.292 276 A C 0.437 178.116 177.584 0.159 0.000 1.041 276 A CA -0.592 51.491 52.037 0.076 0.000 0.718 276 A CB 1.311 20.345 19.000 0.057 0.000 1.266 276 A HN 0.489 nan 8.150 nan 0.000 0.403 277 E N 1.417 121.653 120.200 0.060 0.000 2.152 277 E HA -0.001 4.350 4.350 0.001 0.000 0.192 277 E C 0.317 176.988 176.600 0.119 0.000 0.983 277 E CA 2.121 58.569 56.400 0.079 0.000 0.818 277 E CB 0.208 29.919 29.700 0.019 0.000 0.758 277 E HN 0.827 nan 8.360 nan 0.000 0.467 278 D N -2.491 117.858 120.400 -0.085 0.000 2.643 278 D HA -0.005 4.635 4.640 0.001 0.000 0.283 278 D C 0.720 176.450 176.300 -0.949 0.000 1.242 278 D CA -0.614 53.224 54.000 -0.269 0.000 0.863 278 D CB 0.007 40.744 40.800 -0.106 0.000 1.382 278 D HN 0.009 nan 8.370 nan 0.000 0.444 279 L N 0.762 121.446 121.223 -0.899 0.000 2.013 279 L HA -0.045 4.295 4.340 0.001 0.000 0.212 279 L C 2.423 179.037 176.870 -0.427 0.000 1.073 279 L CA 2.072 56.441 54.840 -0.786 0.000 0.753 279 L CB -0.664 41.246 42.059 -0.248 0.000 0.890 279 L HN 0.656 nan 8.230 nan 0.000 0.432 280 R N -0.520 119.826 120.500 -0.257 0.000 2.113 280 R HA -0.274 4.066 4.340 0.001 0.000 0.244 280 R C 2.371 178.569 176.300 -0.170 0.000 1.142 280 R CA 2.258 58.260 56.100 -0.164 0.000 0.953 280 R CB -0.359 29.872 30.300 -0.114 0.000 0.860 280 R HN 0.652 nan 8.270 nan 0.000 0.438 281 E N -0.461 119.615 120.200 -0.207 0.000 2.072 281 E HA -0.209 4.141 4.350 0.001 0.000 0.191 281 E C 2.083 178.595 176.600 -0.146 0.000 0.985 281 E CA 1.280 57.591 56.400 -0.149 0.000 0.801 281 E CB -0.184 29.441 29.700 -0.125 0.000 0.750 281 E HN 0.441 nan 8.360 nan 0.000 0.452 282 c N 1.416 119.858 118.600 -0.264 0.000 2.413 282 c HA -0.143 4.428 4.570 0.001 0.000 0.276 282 c C 2.696 176.755 174.090 -0.051 0.000 1.236 282 c CA 1.493 57.736 56.329 -0.143 0.000 1.735 282 c CB -1.462 40.923 42.510 -0.208 0.000 2.031 282 c HN 0.585 nan 8.230 nan 0.000 0.474 283 N N 0.322 118.974 118.700 -0.079 0.000 2.149 283 N HA -0.210 4.531 4.740 0.001 0.000 0.188 283 N C 2.147 177.675 175.510 0.029 0.000 1.019 283 N CA 1.669 54.716 53.050 -0.005 0.000 0.857 283 N CB -0.540 37.932 38.487 -0.024 0.000 0.997 283 N HN 0.661 nan 8.380 nan 0.000 0.426 284 R N 0.572 121.070 120.500 -0.003 0.000 2.073 284 R HA -0.042 4.298 4.340 0.001 0.000 0.234 284 R C 2.452 178.807 176.300 0.092 0.000 1.134 284 R CA 1.171 57.297 56.100 0.044 0.000 0.952 284 R CB -0.221 30.074 30.300 -0.008 0.000 0.850 284 R HN 0.239 nan 8.270 nan 0.000 0.433 285 I N 0.004 120.596 120.570 0.036 0.000 2.163 285 I HA -0.274 3.896 4.170 0.001 0.000 0.243 285 I C 2.438 178.575 176.117 0.033 0.000 1.085 285 I CA 1.219 62.533 61.300 0.024 0.000 1.347 285 I CB -0.325 37.678 38.000 0.004 0.000 1.044 285 I HN 0.138 nan 8.210 nan 0.000 0.408 286 V N 0.500 120.448 119.914 0.057 0.000 2.407 286 V HA -0.307 3.813 4.120 0.001 0.000 0.248 286 V C 2.304 178.420 176.094 0.037 0.000 1.055 286 V CA 1.736 64.065 62.300 0.049 0.000 1.049 286 V CB -0.418 31.444 31.823 0.064 0.000 0.662 286 V HN 0.399 nan 8.190 nan 0.000 0.455 287 F N 2.046 121.962 119.950 -0.057 0.000 2.065 287 F HA -0.052 4.476 4.527 0.001 0.000 0.298 287 F C 2.209 177.965 175.800 -0.074 0.000 1.112 287 F CA 2.153 60.107 58.000 -0.077 0.000 1.212 287 F CB -1.110 37.845 39.000 -0.075 0.000 0.975 287 F HN 0.215 nan 8.300 nan 0.000 0.476 288 G N -0.613 108.140 108.800 -0.078 0.000 2.442 288 G HA2 -0.227 3.733 3.960 0.001 0.000 0.219 288 G HA3 -0.227 3.733 3.960 0.001 0.000 0.219 288 G C 1.672 176.450 174.900 -0.205 0.000 1.141 288 G CA 0.769 45.768 45.100 -0.167 0.000 0.763 288 G HN 0.639 nan 8.290 nan 0.000 0.554 289 A N 0.323 123.056 122.820 -0.146 0.000 2.169 289 A HA 0.410 4.730 4.320 0.001 0.000 0.212 289 A C 1.879 179.422 177.584 -0.069 0.000 1.153 289 A CA 1.053 53.021 52.037 -0.115 0.000 0.756 289 A CB -0.296 18.648 19.000 -0.093 0.000 0.813 289 A HN 0.612 nan 8.150 nan 0.000 0.471 290 S N -0.244 115.357 115.700 -0.166 0.000 2.634 290 S HA 0.579 5.049 4.470 0.001 0.000 0.261 290 S C 0.606 175.114 174.600 -0.154 0.000 1.271 290 S CA -0.201 57.899 58.200 -0.167 0.000 0.985 290 S CB 0.549 63.593 63.200 -0.261 0.000 0.968 290 S HN 1.235 nan 8.310 nan 0.000 0.568 291 A N 0.873 123.614 122.820 -0.131 0.000 2.584 291 A HA 0.424 4.744 4.320 0.001 0.000 0.239 291 A C 0.454 177.985 177.584 -0.088 0.000 1.043 291 A CA 0.196 52.190 52.037 -0.071 0.000 0.756 291 A CB -0.687 18.289 19.000 -0.041 0.000 0.963 291 A HN 1.059 nan 8.150 nan 0.000 0.511 292 S N 0.924 116.590 115.700 -0.056 0.000 2.594 292 S HA 0.468 4.939 4.470 0.001 0.000 0.296 292 S C -0.410 174.186 174.600 -0.006 0.000 1.124 292 S CA -0.737 57.424 58.200 -0.064 0.000 1.011 292 S CB 1.102 64.242 63.200 -0.099 0.000 1.016 292 S HN 0.598 nan 8.310 nan 0.000 0.485 293 D N 2.397 122.807 120.400 0.018 0.000 2.340 293 D HA 0.146 4.786 4.640 0.001 0.000 0.217 293 D C 0.673 177.026 176.300 0.088 0.000 1.081 293 D CA 0.223 54.263 54.000 0.067 0.000 0.842 293 D CB 0.302 41.142 40.800 0.066 0.000 0.934 293 D HN 0.484 nan 8.370 nan 0.000 0.511 336 K N 1.278 121.758 120.400 0.133 0.000 2.262 336 K HA 0.370 4.690 4.320 0.001 0.000 0.282 336 K C 1.020 177.674 176.600 0.090 0.000 1.066 336 K CA -0.166 56.172 56.287 0.086 0.000 0.901 336 K CB 1.433 33.959 32.500 0.042 0.000 1.089 336 K HN 0.666 nan 8.250 nan 0.000 0.476 337 S N 3.254 119.001 115.700 0.078 0.000 2.428 337 S HA -0.118 4.352 4.470 0.001 0.000 0.230 337 S C 0.478 175.113 174.600 0.058 0.000 1.014 337 S CA 0.436 58.676 58.200 0.067 0.000 0.957 337 S CB -0.224 63.006 63.200 0.049 0.000 0.784 337 S HN 0.752 nan 8.310 nan 0.000 0.499 338 K N 0.393 120.821 120.400 0.046 0.000 3.130 338 K HA -0.191 4.129 4.320 0.001 0.000 0.282 338 K C 0.857 177.489 176.600 0.052 0.000 1.145 338 K CA 0.402 56.712 56.287 0.038 0.000 0.831 338 K CB -2.208 30.315 32.500 0.039 0.000 1.226 338 K HN 1.033 nan 8.250 nan 0.000 0.478 339 G N 0.212 109.050 108.800 0.063 0.000 2.176 339 G HA2 -0.331 3.630 3.960 0.001 0.000 0.253 339 G HA3 -0.331 3.630 3.960 0.001 0.000 0.253 339 G C -0.050 174.879 174.900 0.049 0.000 0.979 339 G CA 0.419 45.570 45.100 0.085 0.000 0.641 339 G HN 0.342 nan 8.290 nan 0.000 0.530 340 R N 0.402 120.936 120.500 0.057 0.000 2.340 340 R HA 0.567 4.907 4.340 0.001 0.000 0.300 340 R C 0.730 177.048 176.300 0.029 0.000 1.069 340 R CA 0.842 56.981 56.100 0.066 0.000 0.984 340 R CB 1.126 31.469 30.300 0.072 0.000 1.003 340 R HN 0.876 nan 8.270 nan 0.000 0.459 341 G N 1.481 110.286 108.800 0.007 0.000 2.315 341 G HA2 0.127 4.088 3.960 0.001 0.000 0.294 341 G HA3 0.127 4.088 3.960 0.001 0.000 0.294 341 G C -1.492 173.359 174.900 -0.081 0.000 1.300 341 G CA -0.995 44.101 45.100 -0.007 0.000 0.843 341 G HN 0.343 nan 8.290 nan 0.000 0.527 342 F N 1.815 121.740 119.950 -0.042 0.000 2.619 342 F HA 0.300 4.828 4.527 0.001 0.000 0.350 342 F C 1.448 177.121 175.800 -0.211 0.000 1.259 342 F CA -0.157 57.813 58.000 -0.051 0.000 1.204 342 F CB 0.181 39.161 39.000 -0.033 0.000 1.556 342 F HN 0.398 nan 8.300 nan 0.000 0.650 343 N N 0.693 119.169 118.700 -0.374 0.000 2.299 343 N HA 0.041 4.782 4.740 0.001 0.000 0.187 343 N C -0.455 174.609 175.510 -0.743 0.000 1.099 343 N CA 0.008 52.603 53.050 -0.759 0.000 0.867 343 N CB 0.442 38.035 38.487 -1.489 0.000 0.974 343 N HN 0.326 nan 8.380 nan 0.000 0.477 344 W N 0.728 121.801 121.300 -0.378 0.000 2.844 344 W HA 0.711 5.371 4.660 0.001 0.000 0.340 344 W C -0.913 175.340 176.519 -0.443 0.000 1.093 344 W CA -0.938 56.102 57.345 -0.509 0.000 1.212 344 W CB 1.557 30.333 29.460 -1.140 0.000 1.422 344 W HN -0.309 nan 8.180 nan 0.000 0.515 345 A N 2.560 125.546 122.820 0.277 0.000 2.520 345 A HA 0.570 4.891 4.320 0.001 0.000 0.298 345 A C -1.112 176.816 177.584 0.574 0.000 1.051 345 A CA -0.800 51.466 52.037 0.382 0.000 0.690 345 A CB 1.493 20.656 19.000 0.271 0.000 1.281 345 A HN 0.525 nan 8.150 nan 0.000 0.402 346 N N 1.094 120.185 118.700 0.652 0.000 2.425 346 N HA 0.463 5.204 4.740 0.001 0.000 0.268 346 N C -1.560 174.358 175.510 0.681 0.000 0.991 346 N CA -0.021 53.400 53.050 0.618 0.000 0.931 346 N CB 1.420 40.242 38.487 0.558 0.000 1.130 346 N HN 0.552 nan 8.380 nan 0.000 0.493 347 F N 2.161 122.338 119.950 0.378 0.000 2.385 347 F HA 0.233 4.760 4.527 0.001 0.000 0.360 347 F C 0.070 175.847 175.800 -0.038 0.000 1.122 347 F CA -1.226 56.878 58.000 0.174 0.000 1.090 347 F CB 0.643 39.695 39.000 0.087 0.000 1.150 347 F HN 0.267 nan 8.300 nan 0.000 0.472 348 D N 3.655 123.540 120.400 -0.859 0.000 2.339 348 D HA 0.079 4.719 4.640 0.001 0.000 0.241 348 D C 0.853 176.295 176.300 -1.430 0.000 1.183 348 D CA 0.193 53.392 54.000 -1.336 0.000 0.859 348 D CB 1.391 41.686 40.800 -0.842 0.000 1.067 348 D HN 0.615 nan 8.370 nan 0.000 0.484 349 S N 2.194 117.169 115.700 -1.208 0.000 2.501 349 S HA -0.038 4.433 4.470 0.001 0.000 0.220 349 S C 1.690 176.051 174.600 -0.399 0.000 0.997 349 S CA 0.223 57.904 58.200 -0.865 0.000 0.919 349 S CB 0.165 63.175 63.200 -0.315 0.000 0.778 349 S HN 0.287 nan 8.310 nan 0.000 0.523 350 V N 2.011 121.696 119.914 -0.381 0.000 2.331 350 V HA 0.053 4.173 4.120 0.001 0.000 0.242 350 V C 2.393 178.376 176.094 -0.185 0.000 1.034 350 V CA 1.549 63.718 62.300 -0.218 0.000 1.027 350 V CB -0.477 31.241 31.823 -0.174 0.000 0.667 350 V HN 0.442 nan 8.190 nan 0.000 0.457 351 K N -0.132 120.133 120.400 -0.226 0.000 2.459 351 K HA 0.072 4.392 4.320 0.001 0.000 0.193 351 K C 0.146 176.662 176.600 -0.140 0.000 1.030 351 K CA -0.011 56.192 56.287 -0.140 0.000 1.026 351 K CB 0.025 32.473 32.500 -0.085 0.000 0.809 351 K HN 0.368 nan 8.250 nan 0.000 0.504 352 K N 1.741 122.004 120.400 -0.228 0.000 3.257 352 K HA -0.165 4.155 4.320 0.001 0.000 0.270 352 K C -0.921 175.661 176.600 -0.029 0.000 0.984 352 K CA 0.745 56.978 56.287 -0.089 0.000 0.739 352 K CB -0.816 31.708 32.500 0.039 0.000 1.351 352 K HN 0.012 nan 8.250 nan 0.000 0.463 353 K N 0.208 120.512 120.400 -0.160 0.000 2.371 353 K HA 0.393 4.713 4.320 0.001 0.000 0.251 353 K C -0.492 176.024 176.600 -0.140 0.000 0.934 353 K CA -0.713 55.456 56.287 -0.197 0.000 0.798 353 K CB 2.263 34.522 32.500 -0.402 0.000 1.204 353 K HN 0.244 nan 8.250 nan 0.000 0.427 354 c N 3.293 121.820 118.600 -0.121 0.000 2.281 354 c HA 0.583 5.153 4.570 0.001 0.000 0.325 354 c C -1.004 172.993 174.090 -0.155 0.000 1.282 354 c CA -0.585 55.767 56.329 0.038 0.000 1.640 354 c CB -1.107 41.473 42.510 0.116 0.000 2.288 354 c HN 0.663 nan 8.230 nan 0.000 0.507 355 Y N 7.088 127.558 120.300 0.284 0.000 2.356 355 Y HA 0.505 5.056 4.550 0.001 0.000 0.334 355 Y C 0.594 176.702 175.900 0.347 0.000 0.958 355 Y CA -0.760 57.506 58.100 0.277 0.000 1.196 355 Y CB 0.476 39.105 38.460 0.281 0.000 1.137 355 Y HN 0.688 nan 8.280 nan 0.000 0.485 356 I N 2.466 123.269 120.570 0.388 0.000 2.437 356 I HA 0.843 5.013 4.170 0.001 0.000 0.298 356 I C -1.004 175.405 176.117 0.487 0.000 0.984 356 I CA -0.818 60.688 61.300 0.342 0.000 1.214 356 I CB 1.380 39.508 38.000 0.213 0.000 1.365 356 I HN 0.438 nan 8.210 nan 0.000 0.469 357 F N 3.185 123.357 119.950 0.371 0.000 2.664 357 F HA 0.583 5.111 4.527 0.001 0.000 0.317 357 F C -0.335 175.463 175.800 -0.002 0.000 1.108 357 F CA -1.037 57.053 58.000 0.150 0.000 0.957 357 F CB 1.046 40.058 39.000 0.020 0.000 1.365 357 F HN 0.545 nan 8.300 nan 0.000 0.475 358 N N -0.545 118.022 118.700 -0.221 0.000 2.241 358 N HA 0.118 4.858 4.740 0.001 0.000 0.238 358 N C -0.656 174.872 175.510 0.030 0.000 1.244 358 N CA 0.190 53.033 53.050 -0.344 0.000 0.880 358 N CB 0.480 38.220 38.487 -1.244 0.000 1.179 358 N HN 0.828 nan 8.380 nan 0.000 0.513 359 T N -0.157 114.440 114.554 0.071 0.000 2.797 359 T HA 0.370 4.721 4.350 0.001 0.000 0.279 359 T C -0.219 174.178 174.700 -0.505 0.000 0.991 359 T CA -0.743 61.295 62.100 -0.102 0.000 0.979 359 T CB 1.227 70.068 68.868 -0.045 0.000 0.943 359 T HN 0.306 nan 8.240 nan 0.000 0.444 360 K N 5.451 125.453 120.400 -0.663 0.000 2.484 360 K HA 0.269 4.589 4.320 0.001 0.000 0.280 360 K C -2.297 173.902 176.600 -0.669 0.000 1.013 360 K CA -1.083 54.581 56.287 -1.037 0.000 1.029 360 K CB -0.134 32.124 32.500 -0.403 0.000 0.902 360 K HN 0.361 nan 8.250 nan 0.000 0.481 361 P HA -0.002 nan 4.420 nan 0.000 0.274 361 P C -0.232 176.932 177.300 -0.227 0.000 1.231 361 P CA -0.342 62.484 63.100 -0.456 0.000 0.790 361 P CB 1.224 32.579 31.700 -0.575 0.000 0.951 362 T N -2.418 112.063 114.554 -0.122 0.000 3.043 362 T HA 0.330 4.680 4.350 0.001 0.000 0.272 362 T C 0.639 175.325 174.700 -0.023 0.000 0.990 362 T CA -0.163 61.929 62.100 -0.014 0.000 0.897 362 T CB -1.063 67.828 68.868 0.038 0.000 1.111 362 T HN 0.747 nan 8.240 nan 0.000 0.529 363 c N 0.100 118.586 118.600 -0.190 0.000 3.284 363 c HA 0.809 5.379 4.570 0.001 0.000 0.348 363 c C -1.701 171.958 174.090 -0.719 0.000 1.448 363 c CA -1.653 54.246 56.329 -0.717 0.000 1.223 363 c CB 0.593 42.753 42.510 -0.583 0.000 1.588 363 c HN 0.380 nan 8.230 nan 0.000 0.451 364 L N 1.289 121.689 121.223 -1.371 0.000 2.346 364 L HA 0.679 5.019 4.340 0.001 0.000 0.274 364 L C -0.431 176.355 176.870 -0.140 0.000 1.007 364 L CA -0.753 53.733 54.840 -0.589 0.000 0.818 364 L CB 1.526 43.254 42.059 -0.552 0.000 1.284 364 L HN 0.611 nan 8.230 nan 0.000 0.424 365 I N 1.798 122.367 120.570 -0.003 0.000 2.365 365 I HA 0.163 4.333 4.170 0.001 0.000 0.291 365 I C 0.023 176.170 176.117 0.051 0.000 1.004 365 I CA -0.397 60.935 61.300 0.053 0.000 1.311 365 I CB 1.374 39.315 38.000 -0.099 0.000 1.401 365 I HN 0.557 nan 8.210 nan 0.000 0.491 366 N N 5.466 124.090 118.700 -0.126 0.000 2.401 366 N HA 0.096 4.836 4.740 0.001 0.000 0.255 366 N C -1.208 174.171 175.510 -0.218 0.000 1.110 366 N CA 0.163 52.876 53.050 -0.561 0.000 0.949 366 N CB 0.442 38.253 38.487 -1.128 0.000 1.110 366 N HN 0.472 nan 8.380 nan 0.000 0.490 367 D N 2.569 122.903 120.400 -0.110 0.000 2.736 367 D HA 0.094 4.735 4.640 0.001 0.000 0.243 367 D C 0.570 176.915 176.300 0.075 0.000 1.304 367 D CA -0.376 53.622 54.000 -0.003 0.000 0.934 367 D CB 1.119 41.935 40.800 0.026 0.000 1.382 367 D HN 0.691 nan 8.370 nan 0.000 0.571 368 K N 2.362 122.778 120.400 0.027 0.000 2.360 368 K HA -0.092 4.229 4.320 0.001 0.000 0.201 368 K C 0.459 177.085 176.600 0.042 0.000 1.046 368 K CA 0.872 57.175 56.287 0.027 0.000 0.945 368 K CB 0.174 32.669 32.500 -0.010 0.000 0.750 368 K HN 0.043 nan 8.250 nan 0.000 0.464 369 N N -0.317 118.429 118.700 0.076 0.000 2.353 369 N HA 0.140 4.881 4.740 0.001 0.000 0.185 369 N C -0.775 174.604 175.510 -0.218 0.000 1.098 369 N CA 0.325 53.337 53.050 -0.063 0.000 0.872 369 N CB 0.154 38.585 38.487 -0.093 0.000 0.970 369 N HN 0.076 nan 8.380 nan 0.000 0.467 370 F N -0.028 119.897 119.950 -0.041 0.000 2.556 370 F HA 0.577 5.104 4.527 0.001 0.000 0.327 370 F C 0.024 175.845 175.800 0.035 0.000 1.059 370 F CA -0.893 57.094 58.000 -0.022 0.000 0.953 370 F CB 1.717 40.711 39.000 -0.011 0.000 1.227 370 F HN -0.323 nan 8.300 nan 0.000 0.478 371 I N 1.701 122.437 120.570 0.277 0.000 2.569 371 I HA 0.559 4.729 4.170 0.001 0.000 0.290 371 I C -0.921 175.314 176.117 0.198 0.000 1.088 371 I CA -0.977 60.460 61.300 0.228 0.000 1.047 371 I CB 2.015 40.175 38.000 0.267 0.000 1.237 371 I HN 0.615 nan 8.210 nan 0.000 0.421 372 A N 3.943 126.754 122.820 -0.014 0.000 2.276 372 A HA 0.764 5.084 4.320 0.001 0.000 0.316 372 A C -0.304 177.220 177.584 -0.099 0.000 1.229 372 A CA -0.357 51.509 52.037 -0.286 0.000 0.851 372 A CB 1.211 19.551 19.000 -1.100 0.000 1.165 372 A HN 0.664 nan 8.150 nan 0.000 0.513 373 T N 0.709 115.376 114.554 0.189 0.000 2.916 373 T HA 0.799 5.149 4.350 0.001 0.000 0.292 373 T C -0.037 174.914 174.700 0.419 0.000 1.064 373 T CA 0.272 62.537 62.100 0.276 0.000 1.011 373 T CB 1.540 70.520 68.868 0.188 0.000 1.152 373 T HN 1.299 nan 8.240 nan 0.000 0.510 374 T N -0.400 114.334 114.554 0.300 0.000 2.887 374 T HA 0.707 5.058 4.350 0.001 0.000 0.292 374 T C 1.510 176.255 174.700 0.076 0.000 1.087 374 T CA -0.114 62.071 62.100 0.141 0.000 1.009 374 T CB 1.061 69.981 68.868 0.087 0.000 1.203 374 T HN 0.678 nan 8.240 nan 0.000 0.518 375 A N 0.343 123.145 122.820 -0.029 0.000 1.978 375 A HA 0.100 4.420 4.320 0.001 0.000 0.220 375 A C 2.146 179.795 177.584 0.107 0.000 1.170 375 A CA 1.329 53.401 52.037 0.058 0.000 0.636 375 A CB -1.082 17.883 19.000 -0.059 0.000 0.810 375 A HN 0.791 nan 8.150 nan 0.000 0.448 376 L N -0.401 120.841 121.223 0.032 0.000 2.341 376 L HA 0.036 4.376 4.340 0.001 0.000 0.214 376 L C 0.760 177.767 176.870 0.228 0.000 1.115 376 L CA -0.153 54.728 54.840 0.067 0.000 0.820 376 L CB -0.156 41.906 42.059 0.005 0.000 0.944 376 L HN 0.152 nan 8.230 nan 0.000 0.452 377 S N -1.357 114.471 115.700 0.214 0.000 2.585 377 S HA 0.065 4.535 4.470 0.001 0.000 0.273 377 S C -0.060 174.669 174.600 0.214 0.000 1.339 377 S CA -0.387 57.958 58.200 0.242 0.000 1.028 377 S CB 0.456 63.788 63.200 0.221 0.000 0.906 377 S HN 0.231 nan 8.310 nan 0.000 0.528 378 H N 3.675 122.780 119.070 0.057 0.000 3.038 378 H HA 0.036 4.593 4.556 0.001 0.000 0.338 378 H C -1.433 173.915 175.328 0.032 0.000 1.041 378 H CA -0.729 55.340 56.048 0.035 0.000 1.394 378 H CB 0.725 30.407 29.762 -0.134 0.000 1.357 378 H HN 0.277 nan 8.280 nan 0.000 0.600 379 P HA -0.135 nan 4.420 nan 0.000 0.226 379 P C 0.316 177.637 177.300 0.033 0.000 1.153 379 P CA 1.197 64.230 63.100 -0.111 0.000 0.777 379 P CB 0.544 32.128 31.700 -0.192 0.000 0.794 380 Q N -1.092 118.878 119.800 0.284 0.000 2.360 380 Q HA 0.138 4.478 4.340 0.001 0.000 0.261 380 Q C 0.422 176.529 176.000 0.178 0.000 0.802 380 Q CA 0.181 56.117 55.803 0.220 0.000 0.983 380 Q CB 0.371 29.226 28.738 0.195 0.000 1.211 380 Q HN 0.385 nan 8.270 nan 0.000 0.523 381 E N 1.441 121.747 120.200 0.178 0.000 2.414 381 E HA 0.214 4.564 4.350 0.001 0.000 0.263 381 E C -0.793 175.821 176.600 0.025 0.000 1.000 381 E CA 0.165 56.536 56.400 -0.048 0.000 0.914 381 E CB 1.090 30.621 29.700 -0.282 0.000 0.948 381 E HN -0.172 nan 8.360 nan 0.000 0.444 382 V N 3.195 123.124 119.914 0.026 0.000 2.638 382 V HA 0.141 4.261 4.120 0.001 0.000 0.306 382 V C -0.677 175.448 176.094 0.052 0.000 1.052 382 V CA -0.894 61.441 62.300 0.058 0.000 0.885 382 V CB 2.151 34.018 31.823 0.074 0.000 0.999 382 V HN 0.627 nan 8.190 nan 0.000 0.424 383 D N 3.538 123.981 120.400 0.072 0.000 2.280 383 D HA 0.398 5.039 4.640 0.001 0.000 0.236 383 D C 0.436 176.797 176.300 0.102 0.000 1.082 383 D CA -0.193 53.854 54.000 0.079 0.000 0.834 383 D CB 1.757 42.610 40.800 0.089 0.000 1.100 383 D HN 0.428 nan 8.370 nan 0.000 0.486 384 L N 2.654 123.933 121.223 0.093 0.000 2.592 384 L HA 0.191 4.532 4.340 0.001 0.000 0.227 384 L C 1.016 177.964 176.870 0.130 0.000 1.127 384 L CA 0.095 54.999 54.840 0.107 0.000 0.884 384 L CB 0.113 42.220 42.059 0.080 0.000 1.065 384 L HN 0.430 nan 8.230 nan 0.000 0.457 385 E N 1.053 121.329 120.200 0.126 0.000 1.936 385 E HA 0.068 4.419 4.350 0.001 0.000 0.267 385 E C -0.577 176.127 176.600 0.173 0.000 1.076 385 E CA -0.640 55.839 56.400 0.132 0.000 0.870 385 E CB 0.337 30.095 29.700 0.096 0.000 1.093 385 E HN 0.021 nan 8.360 nan 0.000 0.411 386 F N 6.042 126.034 119.950 0.071 0.000 2.518 386 F HA 0.142 4.669 4.527 0.001 0.000 0.359 386 F C -1.575 174.270 175.800 0.076 0.000 1.118 386 F CA -1.924 56.131 58.000 0.090 0.000 1.287 386 F CB 0.769 39.807 39.000 0.063 0.000 1.132 386 F HN 0.393 nan 8.300 nan 0.000 0.587 387 P HA 0.064 nan 4.420 nan 0.000 0.249 387 P C 0.518 177.872 177.300 0.090 0.000 1.737 387 P CA 0.168 63.194 63.100 -0.123 0.000 1.128 387 P CB -0.265 31.216 31.700 -0.365 0.000 1.942 388 c N 1.306 120.060 118.600 0.256 0.000 2.411 388 c HA -0.118 4.452 4.570 0.001 0.000 0.279 388 c C 2.722 176.996 174.090 0.306 0.000 1.288 388 c CA 1.881 58.408 56.329 0.329 0.000 1.764 388 c CB -1.524 41.049 42.510 0.106 0.000 1.974 388 c HN 0.545 nan 8.230 nan 0.000 0.498 389 S N 0.069 115.834 115.700 0.108 0.000 2.603 389 S HA 0.058 4.528 4.470 0.001 0.000 0.220 389 S C 1.559 176.115 174.600 -0.074 0.000 0.967 389 S CA 0.300 58.534 58.200 0.056 0.000 0.920 389 S CB -0.797 62.413 63.200 0.015 0.000 0.773 389 S HN 0.672 nan 8.310 nan 0.000 0.529 390 I N 0.352 120.768 120.570 -0.257 0.000 2.185 390 I HA -0.283 3.887 4.170 0.001 0.000 0.246 390 I C 1.768 177.572 176.117 -0.522 0.000 1.088 390 I CA 1.838 62.791 61.300 -0.579 0.000 1.347 390 I CB -0.111 37.208 38.000 -1.136 0.000 1.041 390 I HN 0.318 nan 8.210 nan 0.000 0.415 391 Y N 0.526 120.738 120.300 -0.145 0.000 2.231 391 Y HA -0.151 4.400 4.550 0.001 0.000 0.294 391 Y C 2.535 178.394 175.900 -0.070 0.000 1.120 391 Y CA 1.169 59.191 58.100 -0.130 0.000 1.141 391 Y CB -0.919 37.462 38.460 -0.132 0.000 1.022 391 Y HN 0.053 nan 8.280 nan 0.000 0.523 392 K N 0.596 121.078 120.400 0.136 0.000 2.063 392 K HA -0.226 4.094 4.320 0.001 0.000 0.208 392 K C 1.222 177.837 176.600 0.024 0.000 1.048 392 K CA 2.128 58.467 56.287 0.086 0.000 0.928 392 K CB -0.272 32.293 32.500 0.108 0.000 0.713 392 K HN 0.230 nan 8.250 nan 0.000 0.442 393 D N 0.639 121.030 120.400 -0.015 0.000 2.123 393 D HA -0.171 4.469 4.640 0.001 0.000 0.196 393 D C 1.888 178.157 176.300 -0.050 0.000 0.992 393 D CA 1.238 55.212 54.000 -0.043 0.000 0.833 393 D CB -0.102 40.649 40.800 -0.082 0.000 0.954 393 D HN 0.356 nan 8.370 nan 0.000 0.455 394 E N 0.464 120.624 120.200 -0.067 0.000 2.072 394 E HA -0.048 4.302 4.350 0.001 0.000 0.190 394 E C 2.166 178.747 176.600 -0.031 0.000 0.982 394 E CA 0.540 56.901 56.400 -0.064 0.000 0.803 394 E CB -0.253 29.390 29.700 -0.094 0.000 0.755 394 E HN 0.252 nan 8.360 nan 0.000 0.453 395 I N 0.632 121.196 120.570 -0.010 0.000 2.286 395 I HA -0.251 3.920 4.170 0.001 0.000 0.248 395 I C 2.143 178.258 176.117 -0.004 0.000 1.115 395 I CA 1.451 62.748 61.300 -0.006 0.000 1.392 395 I CB -0.266 37.739 38.000 0.009 0.000 1.065 395 I HN 0.189 nan 8.210 nan 0.000 0.418 396 E N 0.181 120.379 120.200 -0.002 0.000 2.158 396 E HA -0.164 4.187 4.350 0.001 0.000 0.191 396 E C 2.282 178.877 176.600 -0.007 0.000 0.982 396 E CA 0.390 56.789 56.400 -0.001 0.000 0.823 396 E CB -0.029 29.673 29.700 0.002 0.000 0.766 396 E HN 0.320 nan 8.360 nan 0.000 0.468 397 R N 0.991 121.482 120.500 -0.015 0.000 2.092 397 R HA -0.130 4.211 4.340 0.001 0.000 0.231 397 R C 1.799 178.090 176.300 -0.014 0.000 1.119 397 R CA 0.996 57.085 56.100 -0.018 0.000 0.970 397 R CB 0.177 30.460 30.300 -0.029 0.000 0.864 397 R HN 0.083 nan 8.270 nan 0.000 0.440 398 E N 0.692 120.884 120.200 -0.014 0.000 2.047 398 E HA -0.152 4.199 4.350 0.001 0.000 0.191 398 E C 2.085 178.683 176.600 -0.002 0.000 0.987 398 E CA 1.026 57.422 56.400 -0.008 0.000 0.799 398 E CB -0.223 29.471 29.700 -0.010 0.000 0.752 398 E HN 0.369 nan 8.360 nan 0.000 0.449 399 I N 1.092 121.661 120.570 -0.001 0.000 2.036 399 I HA -0.246 3.924 4.170 0.001 0.000 0.231 399 I C 1.919 178.037 176.117 0.001 0.000 1.044 399 I CA 1.178 62.479 61.300 0.002 0.000 1.315 399 I CB -0.397 37.605 38.000 0.003 0.000 1.051 399 I HN -0.015 nan 8.210 nan 0.000 0.391 414 E N 0.471 120.674 120.200 0.005 0.000 2.413 414 E HA 0.216 4.566 4.350 0.001 0.000 0.263 414 E C -0.133 176.471 176.600 0.008 0.000 1.015 414 E CA -0.255 56.149 56.400 0.006 0.000 0.916 414 E CB 1.567 31.270 29.700 0.006 0.000 0.947 414 E HN 0.474 nan 8.360 nan 0.000 0.440 415 R N 3.868 124.373 120.500 0.009 0.000 2.332 415 R HA 0.245 4.586 4.340 0.001 0.000 0.306 415 R C -1.022 175.285 176.300 0.013 0.000 1.117 415 R CA -0.677 55.429 56.100 0.011 0.000 1.108 415 R CB 0.139 30.446 30.300 0.011 0.000 1.126 415 R HN 0.539 nan 8.270 nan 0.000 0.548 416 I N 3.819 124.398 120.570 0.014 0.000 2.496 416 I HA 0.086 4.256 4.170 0.001 0.000 0.285 416 I C -0.172 175.956 176.117 0.020 0.000 1.080 416 I CA -0.130 61.179 61.300 0.015 0.000 1.404 416 I CB 1.657 39.666 38.000 0.014 0.000 1.403 416 I HN 0.185 nan 8.210 nan 0.000 0.539 417 V N 7.631 127.557 119.914 0.020 0.000 2.326 417 V HA 0.352 4.473 4.120 0.001 0.000 0.281 417 V C 0.105 176.212 176.094 0.022 0.000 1.015 417 V CA -0.709 61.607 62.300 0.027 0.000 0.823 417 V CB 0.946 32.786 31.823 0.029 0.000 1.009 417 V HN 0.450 nan 8.190 nan 0.000 0.436 418 L N 7.799 129.037 121.223 0.025 0.000 2.349 418 L HA 0.401 4.742 4.340 0.001 0.000 0.275 418 L C -1.892 174.975 176.870 -0.006 0.000 1.115 418 L CA -1.552 53.295 54.840 0.011 0.000 0.820 418 L CB 1.177 43.251 42.059 0.024 0.000 1.135 418 L HN 0.377 nan 8.230 nan 0.000 0.445 419 P HA 0.088 nan 4.420 nan 0.000 0.274 419 P C -0.843 176.340 177.300 -0.194 0.000 1.256 419 P CA -0.493 62.565 63.100 -0.069 0.000 0.795 419 P CB 0.456 32.120 31.700 -0.061 0.000 1.038 420 R N 1.365 121.737 120.500 -0.212 0.000 4.164 420 R HA 0.351 4.692 4.340 0.001 0.000 0.195 420 R C -0.202 175.669 176.300 -0.715 0.000 1.712 420 R CA 0.047 55.846 56.100 -0.503 0.000 1.457 420 R CB -0.876 29.355 30.300 -0.115 0.000 1.387 420 R HN 0.463 nan 8.270 nan 0.000 0.785 421 I N 1.490 121.528 120.570 -0.886 0.000 2.468 421 I HA 0.201 4.372 4.170 0.001 0.000 0.284 421 I C -0.359 175.367 176.117 -0.651 0.000 1.038 421 I CA -0.562 60.434 61.300 -0.507 0.000 1.083 421 I CB 1.306 39.238 38.000 -0.113 0.000 1.223 421 I HN 0.277 nan 8.210 nan 0.000 0.443 422 F N 6.259 126.137 119.950 -0.120 0.000 2.668 422 F HA 0.443 4.970 4.527 0.001 0.000 0.301 422 F C 0.262 175.936 175.800 -0.211 0.000 1.106 422 F CA -0.308 57.602 58.000 -0.150 0.000 1.289 422 F CB 0.400 39.302 39.000 -0.163 0.000 1.006 422 F HN 0.246 nan 8.300 nan 0.000 0.535 423 I N -0.298 120.120 120.570 -0.253 0.000 2.582 423 I HA 0.677 4.847 4.170 0.001 0.000 0.292 423 I C -0.687 175.168 176.117 -0.437 0.000 1.066 423 I CA -0.199 60.850 61.300 -0.419 0.000 1.053 423 I CB 1.789 39.348 38.000 -0.735 0.000 1.241 423 I HN -0.069 nan 8.210 nan 0.000 0.421 424 S N 3.863 119.473 115.700 -0.150 0.000 2.615 424 S HA 0.278 4.749 4.470 0.001 0.000 0.268 424 S C -0.250 174.596 174.600 0.410 0.000 1.146 424 S CA -0.477 57.777 58.200 0.090 0.000 0.818 424 S CB 1.187 64.455 63.200 0.115 0.000 1.111 424 S HN 0.817 nan 8.310 nan 0.000 0.465 425 N N 1.301 120.335 118.700 0.556 0.000 2.467 425 N HA 0.076 4.816 4.740 0.001 0.000 0.184 425 N C -0.262 175.413 175.510 0.274 0.000 1.106 425 N CA 0.346 53.678 53.050 0.471 0.000 0.892 425 N CB -0.241 38.465 38.487 0.365 0.000 0.969 425 N HN 0.528 nan 8.380 nan 0.000 0.454 426 D N 0.978 121.492 120.400 0.190 0.000 2.472 426 D HA 0.108 4.748 4.640 0.001 0.000 0.234 426 D C 0.977 177.290 176.300 0.022 0.000 1.088 426 D CA -0.507 53.539 54.000 0.076 0.000 0.882 426 D CB 0.968 41.809 40.800 0.068 0.000 1.037 426 D HN 0.334 nan 8.370 nan 0.000 0.520 427 K N 2.498 122.837 120.400 -0.101 0.000 2.148 427 K HA -0.086 4.234 4.320 0.001 0.000 0.204 427 K C 0.879 177.421 176.600 -0.098 0.000 1.050 427 K CA 0.745 56.934 56.287 -0.163 0.000 0.942 427 K CB 0.213 32.358 32.500 -0.592 0.000 0.724 427 K HN 0.081 nan 8.250 nan 0.000 0.446 428 E N 1.508 121.651 120.200 -0.095 0.000 2.204 428 E HA -0.115 4.235 4.350 0.001 0.000 0.194 428 E C 2.203 178.793 176.600 -0.016 0.000 0.989 428 E CA 1.486 57.855 56.400 -0.052 0.000 0.824 428 E CB -0.131 29.539 29.700 -0.050 0.000 0.756 428 E HN 0.579 nan 8.360 nan 0.000 0.477 429 S N 0.643 116.340 115.700 -0.005 0.000 2.399 429 S HA -0.107 4.363 4.470 0.001 0.000 0.231 429 S C 2.133 176.745 174.600 0.020 0.000 1.022 429 S CA 0.760 58.967 58.200 0.012 0.000 0.983 429 S CB -0.570 62.643 63.200 0.022 0.000 0.803 429 S HN 0.220 nan 8.310 nan 0.000 0.480 430 I N 1.180 121.767 120.570 0.029 0.000 2.394 430 I HA -0.028 4.143 4.170 0.001 0.000 0.251 430 I C 1.469 177.631 176.117 0.075 0.000 1.136 430 I CA 0.911 62.245 61.300 0.058 0.000 1.425 430 I CB -0.523 37.526 38.000 0.081 0.000 1.079 430 I HN 0.304 nan 8.210 nan 0.000 0.425 431 K N 1.111 121.538 120.400 0.046 0.000 3.244 431 K HA -0.231 4.089 4.320 0.001 0.000 0.270 431 K C -0.188 176.443 176.600 0.051 0.000 1.016 431 K CA -0.188 56.123 56.287 0.041 0.000 0.754 431 K CB -1.275 31.250 32.500 0.043 0.000 1.326 431 K HN 0.445 nan 8.250 nan 0.000 0.465 432 c N 1.778 120.403 118.600 0.042 0.000 2.653 432 c HA 0.206 4.777 4.570 0.001 0.000 0.421 432 c C -0.189 173.904 174.090 0.005 0.000 1.334 432 c CA -1.376 54.969 56.329 0.026 0.000 1.885 432 c CB 0.460 42.985 42.510 0.024 0.000 2.645 432 c HN 0.558 nan 8.230 nan 0.000 0.601 433 P HA 0.058 nan 4.420 nan 0.000 0.233 433 P C 0.388 177.681 177.300 -0.012 0.000 1.167 433 P CA 0.689 63.782 63.100 -0.010 0.000 0.770 433 P CB -0.302 31.387 31.700 -0.018 0.000 0.837 434 c N -2.298 116.294 118.600 -0.013 0.000 2.967 434 c HA 0.560 5.130 4.570 0.001 0.000 0.372 434 c C 0.278 174.368 174.090 0.000 0.000 1.455 434 c CA -1.218 55.106 56.329 -0.009 0.000 1.638 434 c CB 1.166 43.667 42.510 -0.015 0.000 2.096 434 c HN -0.093 nan 8.230 nan 0.000 0.466 435 E N 2.462 122.667 120.200 0.008 0.000 2.351 435 E HA 0.270 4.620 4.350 0.001 0.000 0.266 435 E C -2.143 174.485 176.600 0.046 0.000 1.031 435 E CA -0.727 55.687 56.400 0.023 0.000 0.911 435 E CB 0.445 30.164 29.700 0.031 0.000 0.986 435 E HN 0.472 nan 8.360 nan 0.000 0.446 436 P HA -0.027 nan 4.420 nan 0.000 0.269 436 P C -0.134 177.289 177.300 0.205 0.000 1.209 436 P CA 0.169 63.347 63.100 0.129 0.000 0.776 436 P CB 0.494 32.288 31.700 0.156 0.000 0.876 437 E N 2.804 123.084 120.200 0.135 0.000 2.259 437 E HA 0.071 4.422 4.350 0.001 0.000 0.281 437 E C -0.143 176.461 176.600 0.007 0.000 1.037 437 E CA -0.716 55.729 56.400 0.075 0.000 0.854 437 E CB 0.569 30.273 29.700 0.007 0.000 1.051 437 E HN 0.262 nan 8.360 nan 0.000 0.409 438 R N 4.728 125.151 120.500 -0.127 0.000 2.401 438 R HA 0.077 4.418 4.340 0.001 0.000 0.299 438 R C -0.585 175.533 176.300 -0.302 0.000 1.064 438 R CA -0.459 55.305 56.100 -0.561 0.000 1.000 438 R CB 0.234 30.275 30.300 -0.432 0.000 0.973 438 R HN 0.442 nan 8.270 nan 0.000 0.438 439 I N 4.614 125.008 120.570 -0.294 0.000 2.308 439 I HA -0.040 4.130 4.170 0.001 0.000 0.293 439 I C 1.603 177.635 176.117 -0.141 0.000 1.078 439 I CA 0.421 61.635 61.300 -0.143 0.000 1.292 439 I CB 1.367 39.331 38.000 -0.060 0.000 1.423 439 I HN 0.723 nan 8.210 nan 0.000 0.493 440 S N 4.315 119.951 115.700 -0.107 0.000 2.359 440 S HA -0.266 4.205 4.470 0.001 0.000 0.224 440 S C 1.585 176.140 174.600 -0.075 0.000 1.035 440 S CA 0.936 59.084 58.200 -0.087 0.000 1.018 440 S CB -0.342 62.822 63.200 -0.059 0.000 0.876 440 S HN 0.655 nan 8.310 nan 0.000 0.448 441 Q N 1.565 121.329 119.800 -0.061 0.000 2.515 441 Q HA 0.294 4.634 4.340 0.001 0.000 0.212 441 Q C 0.634 176.583 176.000 -0.084 0.000 0.970 441 Q CA 0.107 55.879 55.803 -0.051 0.000 0.941 441 Q CB -0.212 28.516 28.738 -0.017 0.000 0.998 441 Q HN 0.568 nan 8.270 nan 0.000 0.518 442 S N -0.887 114.742 115.700 -0.118 0.000 2.528 442 S HA 0.080 4.551 4.470 0.001 0.000 0.277 442 S C 1.177 175.647 174.600 -0.217 0.000 1.297 442 S CA 0.064 58.148 58.200 -0.194 0.000 1.052 442 S CB 0.849 63.936 63.200 -0.187 0.000 0.917 442 S HN 0.497 nan 8.310 nan 0.000 0.492 443 T N 1.285 115.687 114.554 -0.253 0.000 3.067 443 T HA -0.020 4.330 4.350 0.001 0.000 0.261 443 T C 1.584 176.133 174.700 -0.251 0.000 1.110 443 T CA 0.574 62.558 62.100 -0.193 0.000 1.113 443 T CB -0.593 68.203 68.868 -0.121 0.000 0.917 443 T HN 0.625 nan 8.240 nan 0.000 0.499 444 c N 1.645 119.962 118.600 -0.473 0.000 2.626 444 c HA 0.302 4.872 4.570 0.001 0.000 0.266 444 c C 0.759 174.584 174.090 -0.441 0.000 1.317 444 c CA -0.709 55.269 56.329 -0.584 0.000 1.716 444 c CB -1.572 40.148 42.510 -1.318 0.000 1.819 444 c HN 0.623 nan 8.230 nan 0.000 0.578 445 N N 0.500 119.007 118.700 -0.322 0.000 2.738 445 N HA -0.151 4.590 4.740 0.001 0.000 0.249 445 N C -0.673 174.838 175.510 0.002 0.000 1.047 445 N CA 0.724 53.685 53.050 -0.149 0.000 0.707 445 N CB -1.378 37.090 38.487 -0.032 0.000 0.937 445 N HN 0.366 nan 8.380 nan 0.000 0.545 446 F N 0.445 120.373 119.950 -0.037 0.000 2.518 446 F HA 0.197 4.724 4.527 0.001 0.000 0.359 446 F C 1.129 176.853 175.800 -0.127 0.000 1.118 446 F CA -0.093 57.917 58.000 0.016 0.000 1.287 446 F CB 0.132 39.139 39.000 0.012 0.000 1.132 446 F HN 0.005 nan 8.300 nan 0.000 0.587 447 Y N 0.672 121.099 120.300 0.212 0.000 2.468 447 Y HA 0.613 5.164 4.550 0.001 0.000 0.342 447 Y C -0.402 175.510 175.900 0.020 0.000 1.021 447 Y CA -1.002 57.151 58.100 0.088 0.000 1.079 447 Y CB 1.850 40.350 38.460 0.068 0.000 1.226 447 Y HN 0.168 nan 8.280 nan 0.000 0.460 448 V N 2.173 122.158 119.914 0.120 0.000 2.487 448 V HA 0.217 4.338 4.120 0.001 0.000 0.298 448 V C -0.699 175.422 176.094 0.045 0.000 1.028 448 V CA -1.124 61.196 62.300 0.032 0.000 0.860 448 V CB 1.688 33.492 31.823 -0.032 0.000 0.991 448 V HN 0.942 nan 8.190 nan 0.000 0.427 449 c N 5.783 124.407 118.600 0.040 0.000 2.289 449 c HA 0.293 4.863 4.570 0.001 0.000 0.340 449 c C 1.640 175.682 174.090 -0.080 0.000 1.152 449 c CA -0.509 55.823 56.329 0.005 0.000 1.650 449 c CB -1.321 41.214 42.510 0.041 0.000 2.203 449 c HN 0.905 nan 8.230 nan 0.000 0.511 450 N N 2.725 121.377 118.700 -0.081 0.000 2.300 450 N HA -0.047 4.693 4.740 0.001 0.000 0.179 450 N C 1.221 176.639 175.510 -0.153 0.000 1.016 450 N CA 1.022 54.003 53.050 -0.116 0.000 0.876 450 N CB -0.141 38.298 38.487 -0.081 0.000 0.979 450 N HN 0.900 nan 8.380 nan 0.000 0.432 451 c N 1.143 119.666 118.600 -0.129 0.000 3.057 451 c HA 0.626 5.196 4.570 0.001 0.000 0.563 451 c C 0.604 174.587 174.090 -0.179 0.000 1.129 451 c CA -1.139 55.114 56.329 -0.126 0.000 1.284 451 c CB -1.824 40.639 42.510 -0.078 0.000 1.532 451 c HN -0.047 nan 8.230 nan 0.000 0.631 452 V N 0.766 120.510 119.914 -0.282 0.000 3.007 452 V HA 0.448 4.569 4.120 0.001 0.000 0.311 452 V C -0.276 175.614 176.094 -0.341 0.000 1.120 452 V CA -0.318 61.749 62.300 -0.388 0.000 0.980 452 V CB 1.993 33.327 31.823 -0.815 0.000 1.033 452 V HN 0.675 nan 8.190 nan 0.000 0.429 453 E N 3.226 123.279 120.200 -0.245 0.000 2.498 453 E HA 0.064 4.415 4.350 0.001 0.000 0.252 453 E C -0.790 175.675 176.600 -0.226 0.000 1.025 453 E CA 0.085 56.398 56.400 -0.146 0.000 0.938 453 E CB 0.467 30.140 29.700 -0.044 0.000 0.947 453 E HN 0.411 nan 8.360 nan 0.000 0.478 454 K N 3.012 123.307 120.400 -0.176 0.000 2.183 454 K HA 0.216 4.536 4.320 0.001 0.000 0.274 454 K C 0.380 176.849 176.600 -0.219 0.000 1.009 454 K CA -0.216 55.956 56.287 -0.192 0.000 0.888 454 K CB 0.845 33.254 32.500 -0.152 0.000 1.078 454 K HN 0.385 nan 8.250 nan 0.000 0.459 455 R N 1.322 121.624 120.500 -0.330 0.000 2.432 455 R HA 0.381 4.721 4.340 0.001 0.000 0.260 455 R C -0.350 175.833 176.300 -0.194 0.000 0.935 455 R CA -0.214 55.589 56.100 -0.494 0.000 1.080 455 R CB 0.995 30.828 30.300 -0.780 0.000 1.155 455 R HN 0.467 nan 8.270 nan 0.000 0.531 456 A N 1.640 124.376 122.820 -0.141 0.000 2.566 456 A HA 0.585 4.905 4.320 0.001 0.000 0.292 456 A C -1.180 176.357 177.584 -0.079 0.000 1.112 456 A CA -0.753 51.224 52.037 -0.100 0.000 0.707 456 A CB 1.642 20.561 19.000 -0.135 0.000 1.302 456 A HN 0.211 nan 8.150 nan 0.000 0.409 457 E N 0.218 120.383 120.200 -0.058 0.000 2.430 457 E HA 0.639 4.990 4.350 0.001 0.000 0.279 457 E C -1.617 174.953 176.600 -0.051 0.000 1.003 457 E CA -0.843 55.524 56.400 -0.055 0.000 0.801 457 E CB 1.335 31.018 29.700 -0.029 0.000 1.313 457 E HN 0.488 nan 8.360 nan 0.000 0.459 458 I N 1.374 121.912 120.570 -0.054 0.000 2.336 458 I HA 0.386 4.556 4.170 0.001 0.000 0.292 458 I C 0.268 176.367 176.117 -0.030 0.000 0.991 458 I CA -0.852 60.420 61.300 -0.047 0.000 1.227 458 I CB 0.981 38.945 38.000 -0.060 0.000 1.366 458 I HN 0.300 nan 8.210 nan 0.000 0.466 459 K N 4.562 124.950 120.400 -0.021 0.000 2.380 459 K HA 0.404 4.724 4.320 0.001 0.000 0.243 459 K C -0.198 176.396 176.600 -0.009 0.000 1.071 459 K CA -0.773 55.506 56.287 -0.013 0.000 0.942 459 K CB 0.944 33.438 32.500 -0.010 0.000 1.324 459 K HN 0.513 nan 8.250 nan 0.000 0.517 460 E N 0.599 120.792 120.200 -0.012 0.000 2.425 460 E HA -0.033 4.317 4.350 0.001 0.000 0.258 460 E C -0.375 176.221 176.600 -0.008 0.000 1.151 460 E CA 0.055 56.445 56.400 -0.018 0.000 0.958 460 E CB -0.092 29.584 29.700 -0.039 0.000 0.968 460 E HN 0.644 nan 8.360 nan 0.000 0.451 461 N N 0.757 119.452 118.700 -0.007 0.000 2.741 461 N HA -0.230 4.511 4.740 0.001 0.000 0.251 461 N C -0.799 174.755 175.510 0.073 0.000 1.112 461 N CA 0.594 53.668 53.050 0.040 0.000 0.750 461 N CB -0.897 37.599 38.487 0.015 0.000 1.119 461 N HN 0.574 nan 8.380 nan 0.000 0.561 462 N N -0.798 117.939 118.700 0.062 0.000 2.741 462 N HA -0.192 4.549 4.740 0.001 0.000 0.250 462 N C -0.895 174.604 175.510 -0.018 0.000 1.115 462 N CA 1.144 54.204 53.050 0.017 0.000 0.724 462 N CB -0.904 37.592 38.487 0.014 0.000 1.090 462 N HN 0.639 nan 8.380 nan 0.000 0.558 463 Q N 0.213 120.007 119.800 -0.010 0.000 2.267 463 Q HA 0.394 4.735 4.340 0.001 0.000 0.255 463 Q C -0.069 175.917 176.000 -0.024 0.000 0.923 463 Q CA -0.355 55.439 55.803 -0.015 0.000 0.925 463 Q CB 1.606 30.340 28.738 -0.006 0.000 1.195 463 Q HN 0.015 nan 8.270 nan 0.000 0.417 464 V N 4.378 124.276 119.914 -0.027 0.000 2.368 464 V HA 0.230 4.351 4.120 0.001 0.000 0.266 464 V C 0.134 176.213 176.094 -0.026 0.000 1.045 464 V CA -0.452 61.828 62.300 -0.032 0.000 0.899 464 V CB 0.762 32.567 31.823 -0.030 0.000 1.006 464 V HN 0.544 nan 8.190 nan 0.000 0.470 465 V N 4.374 124.272 119.914 -0.025 0.000 2.769 465 V HA 0.639 4.760 4.120 0.001 0.000 0.312 465 V C -0.123 175.960 176.094 -0.019 0.000 1.061 465 V CA -1.066 61.225 62.300 -0.015 0.000 0.931 465 V CB 2.062 33.885 31.823 -0.000 0.000 1.010 465 V HN 0.526 nan 8.190 nan 0.000 0.433 466 I N 2.466 123.028 120.570 -0.014 0.000 2.710 466 I HA 0.190 4.361 4.170 0.001 0.000 0.286 466 I C 0.984 177.154 176.117 0.088 0.000 1.181 466 I CA 0.197 61.504 61.300 0.013 0.000 1.430 466 I CB -0.123 37.896 38.000 0.032 0.000 1.367 466 I HN 0.796 nan 8.210 nan 0.000 0.577 467 K N 4.933 125.425 120.400 0.153 0.000 2.414 467 K HA -0.010 4.310 4.320 0.001 0.000 0.272 467 K C 1.147 177.856 176.600 0.181 0.000 0.993 467 K CA -0.158 56.238 56.287 0.181 0.000 0.964 467 K CB 0.801 33.471 32.500 0.284 0.000 0.925 467 K HN 0.494 nan 8.250 nan 0.000 0.487 468 E N 1.977 122.231 120.200 0.089 0.000 2.086 468 E HA -0.290 4.060 4.350 0.001 0.000 0.200 468 E C 1.267 177.868 176.600 0.001 0.000 1.012 468 E CA 1.898 58.324 56.400 0.043 0.000 0.812 468 E CB 0.117 29.825 29.700 0.012 0.000 0.743 468 E HN 0.469 nan 8.360 nan 0.000 0.453 469 E N -0.574 119.577 120.200 -0.082 0.000 2.219 469 E HA -0.191 4.159 4.350 0.001 0.000 0.198 469 E C 1.262 177.591 176.600 -0.451 0.000 0.998 469 E CA 1.225 57.422 56.400 -0.339 0.000 0.818 469 E CB -0.164 29.170 29.700 -0.610 0.000 0.741 469 E HN 0.359 nan 8.360 nan 0.000 0.477 470 F N -0.642 119.367 119.950 0.097 0.000 2.682 470 F HA 0.271 4.799 4.527 0.001 0.000 0.308 470 F C 1.812 177.729 175.800 0.195 0.000 1.093 470 F CA -0.436 57.664 58.000 0.168 0.000 1.244 470 F CB 0.386 39.548 39.000 0.270 0.000 1.052 470 F HN -0.162 nan 8.300 nan 0.000 0.573 471 R N 0.598 121.238 120.500 0.233 0.000 2.070 471 R HA -0.084 4.256 4.340 0.001 0.000 0.233 471 R C -0.045 176.344 176.300 0.148 0.000 1.137 471 R CA 0.996 57.210 56.100 0.189 0.000 0.945 471 R CB -0.833 29.534 30.300 0.112 0.000 0.845 471 R HN 0.197 nan 8.270 nan 0.000 0.430 472 D N 1.234 121.694 120.400 0.100 0.000 2.472 472 D HA -0.067 4.573 4.640 0.001 0.000 0.248 472 D C -0.018 176.357 176.300 0.124 0.000 1.174 472 D CA 0.631 54.684 54.000 0.089 0.000 0.883 472 D CB -0.087 40.746 40.800 0.054 0.000 1.149 472 D HN 0.141 nan 8.370 nan 0.000 0.488 473 Y N 2.172 122.452 120.300 -0.033 0.000 2.557 473 Y HA -0.324 4.226 4.550 0.001 0.000 0.028 473 Y C -0.843 174.977 175.900 -0.134 0.000 1.751 473 Y CA 0.398 58.427 58.100 -0.118 0.000 1.382 473 Y CB -1.108 37.215 38.460 -0.227 0.000 2.030 473 Y HN 0.701 nan 8.280 nan 0.000 0.262 474 Y N 0.000 119.983 120.300 -0.528 0.000 2.660 474 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 474 Y CA 0.000 57.874 58.100 -0.377 0.000 1.940 474 Y CB 0.000 38.312 38.460 -0.247 0.000 1.050 474 Y HN 0.000 nan 8.280 nan 0.000 0.758