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 1c88_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKT DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.674 176.600 0.124 0.000 1.382 2 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2 E CB 0.000 29.741 29.700 0.069 0.000 0.812 3 M N 1.572 121.256 119.600 0.139 0.000 2.255 3 M HA -0.155 4.326 4.480 0.002 0.000 0.259 3 M C 1.346 177.853 176.300 0.345 0.000 1.071 3 M CA 2.120 57.572 55.300 0.253 0.000 1.074 3 M CB -0.146 32.528 32.600 0.124 0.000 1.384 3 M HN 0.563 nan 8.290 nan 0.000 0.415 4 E N 1.041 121.368 120.200 0.212 0.000 2.112 4 E HA -0.097 4.254 4.350 0.002 0.000 0.190 4 E C 1.946 178.677 176.600 0.218 0.000 0.979 4 E CA 0.798 57.319 56.400 0.202 0.000 0.814 4 E CB 0.169 29.928 29.700 0.098 0.000 0.762 4 E HN 0.587 nan 8.360 nan 0.000 0.460 5 K N 0.565 121.057 120.400 0.154 0.000 2.057 5 K HA -0.210 4.111 4.320 0.002 0.000 0.207 5 K C 2.191 178.856 176.600 0.109 0.000 1.049 5 K CA 1.480 57.835 56.287 0.114 0.000 0.931 5 K CB -0.127 32.419 32.500 0.076 0.000 0.714 5 K HN 0.161 nan 8.250 nan 0.000 0.440 6 E N 0.596 120.877 120.200 0.135 0.000 2.058 6 E HA -0.235 4.116 4.350 0.002 0.000 0.194 6 E C 1.882 178.497 176.600 0.026 0.000 0.997 6 E CA 1.126 57.577 56.400 0.084 0.000 0.801 6 E CB -0.199 29.601 29.700 0.166 0.000 0.746 6 E HN 0.231 nan 8.360 nan 0.000 0.450 7 F N 1.620 121.600 119.950 0.050 0.000 2.091 7 F HA -0.230 4.298 4.527 0.002 0.000 0.299 7 F C 2.088 177.913 175.800 0.042 0.000 1.103 7 F CA 2.285 60.321 58.000 0.060 0.000 1.228 7 F CB -0.127 38.991 39.000 0.196 0.000 0.984 7 F HN 0.082 nan 8.300 nan 0.000 0.477 8 E N -0.292 120.038 120.200 0.217 0.000 2.038 8 E HA -0.289 4.062 4.350 0.002 0.000 0.195 8 E C 2.255 178.827 176.600 -0.047 0.000 1.000 8 E CA 1.728 58.185 56.400 0.096 0.000 0.803 8 E CB -0.323 29.452 29.700 0.126 0.000 0.750 8 E HN 0.551 nan 8.360 nan 0.000 0.448 9 Q N 0.214 119.970 119.800 -0.073 0.000 2.062 9 Q HA -0.239 4.102 4.340 0.002 0.000 0.209 9 Q C 2.412 178.257 176.000 -0.258 0.000 0.996 9 Q CA 1.539 57.260 55.803 -0.137 0.000 0.859 9 Q CB -0.420 28.242 28.738 -0.126 0.000 0.920 9 Q HN 0.398 nan 8.270 nan 0.000 0.415 10 I N 0.823 121.124 120.570 -0.449 0.000 2.127 10 I HA -0.282 3.889 4.170 0.002 0.000 0.241 10 I C 1.992 177.729 176.117 -0.634 0.000 1.075 10 I CA 1.412 62.224 61.300 -0.813 0.000 1.334 10 I CB -0.369 36.641 38.000 -1.650 0.000 1.040 10 I HN 0.113 nan 8.210 nan 0.000 0.405 11 D N 0.998 121.144 120.400 -0.422 0.000 2.092 11 D HA -0.232 4.409 4.640 0.002 0.000 0.193 11 D C 2.173 178.418 176.300 -0.092 0.000 0.994 11 D CA 1.666 55.598 54.000 -0.114 0.000 0.828 11 D CB -0.173 40.581 40.800 -0.076 0.000 0.963 11 D HN 0.343 nan 8.370 nan 0.000 0.450 12 K N 0.195 120.538 120.400 -0.096 0.000 2.044 12 K HA -0.136 4.185 4.320 0.002 0.000 0.210 12 K C 1.770 178.322 176.600 -0.080 0.000 1.049 12 K CA 1.973 58.223 56.287 -0.062 0.000 0.927 12 K CB -0.415 32.059 32.500 -0.044 0.000 0.713 12 K HN 0.164 nan 8.250 nan 0.000 0.443 13 S N -0.274 115.349 115.700 -0.129 0.000 2.603 13 S HA 0.195 4.666 4.470 0.002 0.000 0.220 13 S C 1.134 175.663 174.600 -0.117 0.000 0.967 13 S CA 0.035 58.164 58.200 -0.118 0.000 0.920 13 S CB -0.021 63.099 63.200 -0.133 0.000 0.773 13 S HN 0.668 nan 8.310 nan 0.000 0.529 14 G N 1.979 110.707 108.800 -0.121 0.000 2.338 14 G HA2 -0.259 3.702 3.960 0.002 0.000 0.296 14 G HA3 -0.259 3.702 3.960 0.002 0.000 0.296 14 G C 0.238 175.081 174.900 -0.095 0.000 1.040 14 G CA 0.353 45.413 45.100 -0.067 0.000 1.004 14 G HN 1.245 nan 8.290 nan 0.000 0.509 15 S N -2.288 113.265 115.700 -0.245 0.000 2.661 15 S HA 0.301 4.772 4.470 0.002 0.000 0.245 15 S C 1.144 175.585 174.600 -0.265 0.000 1.117 15 S CA 0.047 58.119 58.200 -0.213 0.000 1.091 15 S CB -0.192 62.881 63.200 -0.211 0.000 0.887 15 S HN 0.484 nan 8.310 nan 0.000 0.491 16 W N 1.770 123.011 121.300 -0.099 0.000 2.342 16 W HA -0.087 4.574 4.660 0.002 0.000 0.297 16 W C 2.603 179.134 176.519 0.020 0.000 1.213 16 W CA 1.193 58.490 57.345 -0.080 0.000 1.251 16 W CB -0.267 29.121 29.460 -0.120 0.000 1.136 16 W HN 0.585 nan 8.180 nan 0.000 0.526 17 A N 0.222 123.173 122.820 0.218 0.000 1.930 17 A HA -0.055 4.266 4.320 0.002 0.000 0.217 17 A C 2.036 179.710 177.584 0.149 0.000 1.175 17 A CA 2.173 54.329 52.037 0.199 0.000 0.627 17 A CB -1.204 17.872 19.000 0.127 0.000 0.815 17 A HN 0.200 nan 8.150 nan 0.000 0.443 18 A N 0.206 123.061 122.820 0.058 0.000 1.873 18 A HA -0.030 4.291 4.320 0.002 0.000 0.215 18 A C 2.039 179.632 177.584 0.015 0.000 1.186 18 A CA 1.454 53.496 52.037 0.010 0.000 0.616 18 A CB -0.524 18.452 19.000 -0.040 0.000 0.823 18 A HN 0.397 nan 8.150 nan 0.000 0.442 19 I N -1.284 119.289 120.570 0.005 0.000 2.118 19 I HA -0.284 3.887 4.170 0.002 0.000 0.241 19 I C 2.490 178.693 176.117 0.142 0.000 1.070 19 I CA 2.146 63.461 61.300 0.026 0.000 1.327 19 I CB -1.439 36.510 38.000 -0.085 0.000 1.034 19 I HN 0.574 nan 8.210 nan 0.000 0.405 20 Y N 2.225 122.590 120.300 0.109 0.000 2.181 20 Y HA -0.297 4.254 4.550 0.002 0.000 0.288 20 Y C 2.895 178.856 175.900 0.102 0.000 1.146 20 Y CA 2.245 60.427 58.100 0.137 0.000 1.164 20 Y CB -0.609 37.949 38.460 0.164 0.000 0.982 20 Y HN 0.365 nan 8.280 nan 0.000 0.515 21 Q N -0.052 119.693 119.800 -0.091 0.000 2.096 21 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 21 Q C 1.352 177.309 176.000 -0.073 0.000 0.982 21 Q CA 2.042 57.770 55.803 -0.125 0.000 0.850 21 Q CB -0.531 28.192 28.738 -0.026 0.000 0.901 21 Q HN 0.416 nan 8.270 nan 0.000 0.422 22 D N 1.257 121.637 120.400 -0.033 0.000 2.104 22 D HA -0.133 4.509 4.640 0.002 0.000 0.194 22 D C 2.104 178.423 176.300 0.030 0.000 0.994 22 D CA 1.405 55.402 54.000 -0.005 0.000 0.830 22 D CB -0.346 40.444 40.800 -0.018 0.000 0.959 22 D HN 0.364 nan 8.370 nan 0.000 0.452 23 I N 0.757 121.328 120.570 0.000 0.000 2.127 23 I HA -0.269 3.902 4.170 0.002 0.000 0.241 23 I C 2.581 178.667 176.117 -0.051 0.000 1.075 23 I CA 1.192 62.494 61.300 0.003 0.000 1.334 23 I CB -0.137 37.894 38.000 0.052 0.000 1.040 23 I HN -0.085 nan 8.210 nan 0.000 0.405 24 R N -0.551 119.838 120.500 -0.185 0.000 2.103 24 R HA -0.240 4.101 4.340 0.002 0.000 0.242 24 R C 2.422 178.685 176.300 -0.061 0.000 1.142 24 R CA 1.590 57.596 56.100 -0.156 0.000 0.960 24 R CB -0.792 29.361 30.300 -0.244 0.000 0.858 24 R HN 0.537 nan 8.270 nan 0.000 0.439 25 H N 1.280 120.292 119.070 -0.097 0.000 2.352 25 H HA -0.118 4.439 4.556 0.002 0.000 0.299 25 H C 1.085 176.380 175.328 -0.055 0.000 1.097 25 H CA 1.749 57.758 56.048 -0.066 0.000 1.311 25 H CB 0.296 30.022 29.762 -0.059 0.000 1.377 25 H HN 0.341 nan 8.280 nan 0.000 0.504 26 E N 0.360 120.575 120.200 0.026 0.000 2.435 26 E HA 0.184 4.535 4.350 0.002 0.000 0.195 26 E C 0.767 177.331 176.600 -0.061 0.000 1.029 26 E CA 0.084 56.478 56.400 -0.009 0.000 0.865 26 E CB 0.318 30.057 29.700 0.065 0.000 0.833 26 E HN 0.361 nan 8.360 nan 0.000 0.510 27 A N 1.483 124.271 122.820 -0.053 0.000 2.483 27 A HA 0.161 4.482 4.320 0.002 0.000 0.238 27 A C 0.411 177.940 177.584 -0.090 0.000 1.070 27 A CA -0.335 51.690 52.037 -0.021 0.000 0.770 27 A CB 0.370 19.381 19.000 0.019 0.000 1.008 27 A HN 0.069 nan 8.150 nan 0.000 0.497 28 S N 0.783 116.421 115.700 -0.103 0.000 2.568 28 S HA 0.222 4.693 4.470 0.002 0.000 0.282 28 S C -0.126 174.223 174.600 -0.419 0.000 1.338 28 S CA 0.055 58.034 58.200 -0.369 0.000 1.045 28 S CB 0.468 63.444 63.200 -0.373 0.000 0.873 28 S HN 0.715 nan 8.310 nan 0.000 0.516 29 D N 1.136 121.127 120.400 -0.681 0.000 2.454 29 D HA 0.472 5.113 4.640 0.002 0.000 0.247 29 D C -1.354 174.512 176.300 -0.724 0.000 1.129 29 D CA -0.428 53.291 54.000 -0.470 0.000 0.877 29 D CB 0.129 40.768 40.800 -0.267 0.000 1.082 29 D HN 0.183 nan 8.370 nan 0.000 0.537 30 F N 3.006 122.638 119.950 -0.530 0.000 2.556 30 F HA 0.547 5.074 4.527 0.002 0.000 0.327 30 F C -1.548 174.193 175.800 -0.098 0.000 1.059 30 F CA -2.058 55.679 58.000 -0.438 0.000 0.953 30 F CB 1.115 39.651 39.000 -0.775 0.000 1.227 30 F HN 0.138 nan 8.300 nan 0.000 0.478 31 P HA 0.097 nan 4.420 nan 0.000 0.269 31 P C -0.725 176.744 177.300 0.282 0.000 1.209 31 P CA -0.157 63.060 63.100 0.195 0.000 0.776 31 P CB 0.669 32.449 31.700 0.134 0.000 0.876 32 C N 2.601 122.039 119.300 0.229 0.000 2.814 32 C HA 0.251 4.712 4.460 0.002 0.000 0.242 32 C C 2.031 177.085 174.990 0.106 0.000 1.704 32 C CA -0.460 58.679 59.018 0.202 0.000 1.608 32 C CB -1.421 26.437 27.740 0.197 0.000 2.939 32 C HN 0.724 nan 8.230 nan 0.000 0.512 33 R N 0.618 121.170 120.500 0.087 0.000 2.092 33 R HA -0.051 4.290 4.340 0.002 0.000 0.231 33 R C 1.393 177.691 176.300 -0.004 0.000 1.119 33 R CA 1.750 57.873 56.100 0.039 0.000 0.970 33 R CB -0.349 29.977 30.300 0.043 0.000 0.864 33 R HN 0.352 nan 8.270 nan 0.000 0.440 34 V N 1.949 121.871 119.914 0.013 0.000 2.343 34 V HA -0.212 3.909 4.120 0.002 0.000 0.247 34 V C 2.778 178.700 176.094 -0.287 0.000 1.051 34 V CA 1.900 64.166 62.300 -0.057 0.000 1.036 34 V CB -0.942 30.915 31.823 0.055 0.000 0.654 34 V HN 0.587 nan 8.190 nan 0.000 0.451 35 A N -0.449 122.226 122.820 -0.242 0.000 1.986 35 A HA -0.231 4.091 4.320 0.002 0.000 0.220 35 A C 2.082 179.480 177.584 -0.310 0.000 1.171 35 A CA 1.818 53.610 52.037 -0.408 0.000 0.640 35 A CB -0.326 18.685 19.000 0.019 0.000 0.811 35 A HN 0.425 nan 8.150 nan 0.000 0.451 36 K N -0.791 119.516 120.400 -0.156 0.000 2.374 36 K HA 0.263 4.584 4.320 0.002 0.000 0.196 36 K C -0.220 176.319 176.600 -0.102 0.000 1.023 36 K CA -0.349 55.881 56.287 -0.095 0.000 1.103 36 K CB -0.273 32.210 32.500 -0.029 0.000 0.848 36 K HN 0.297 nan 8.250 nan 0.000 0.528 37 L N 2.678 123.814 121.223 -0.146 0.000 2.525 37 L HA 0.007 4.348 4.340 0.002 0.000 0.278 37 L C -1.167 175.643 176.870 -0.099 0.000 1.218 37 L CA -1.104 53.670 54.840 -0.109 0.000 0.878 37 L CB 0.049 42.032 42.059 -0.127 0.000 1.127 37 L HN -0.034 nan 8.230 nan 0.000 0.492 38 P HA -0.261 nan 4.420 nan 0.000 0.217 38 P C 1.241 178.515 177.300 -0.043 0.000 1.158 38 P CA 1.895 64.970 63.100 -0.042 0.000 0.887 38 P CB 0.023 31.707 31.700 -0.025 0.000 0.792 39 K N -1.274 119.099 120.400 -0.045 0.000 2.280 39 K HA -0.082 4.239 4.320 0.002 0.000 0.202 39 K C 1.368 177.945 176.600 -0.038 0.000 1.047 39 K CA 1.348 57.617 56.287 -0.031 0.000 0.942 39 K CB -0.670 31.817 32.500 -0.021 0.000 0.739 39 K HN 0.031 nan 8.250 nan 0.000 0.457 40 N N 1.164 119.802 118.700 -0.103 0.000 2.322 40 N HA -0.002 4.739 4.740 0.002 0.000 0.194 40 N C 0.930 176.396 175.510 -0.072 0.000 1.126 40 N CA 0.317 53.288 53.050 -0.133 0.000 0.845 40 N CB 0.533 38.729 38.487 -0.485 0.000 0.976 40 N HN 0.384 nan 8.380 nan 0.000 0.475 41 K N 1.794 122.165 120.400 -0.049 0.000 2.063 41 K HA -0.128 4.194 4.320 0.002 0.000 0.208 41 K C 1.210 177.814 176.600 0.006 0.000 1.048 41 K CA 1.468 57.740 56.287 -0.025 0.000 0.928 41 K CB 0.077 32.567 32.500 -0.018 0.000 0.713 41 K HN 0.130 nan 8.250 nan 0.000 0.442 42 N N 0.436 119.147 118.700 0.020 0.000 2.515 42 N HA -0.098 4.643 4.740 0.002 0.000 0.191 42 N C 0.508 176.055 175.510 0.061 0.000 1.182 42 N CA 0.562 53.630 53.050 0.030 0.000 0.879 42 N CB 0.006 38.511 38.487 0.030 0.000 0.984 42 N HN 0.225 nan 8.380 nan 0.000 0.453 43 R N -0.802 119.759 120.500 0.102 0.000 2.362 43 R HA 0.235 4.576 4.340 0.002 0.000 0.227 43 R C -0.524 175.874 176.300 0.163 0.000 0.905 43 R CA -0.164 56.042 56.100 0.177 0.000 1.067 43 R CB 0.124 30.615 30.300 0.318 0.000 1.078 43 R HN 0.139 nan 8.270 nan 0.000 0.516 44 N N 0.618 119.373 118.700 0.092 0.000 2.354 44 N HA 0.127 4.869 4.740 0.002 0.000 0.287 44 N C 0.032 175.516 175.510 -0.043 0.000 1.016 44 N CA -0.273 52.817 53.050 0.066 0.000 0.871 44 N CB 2.106 40.642 38.487 0.082 0.000 1.299 44 N HN -0.005 nan 8.380 nan 0.000 0.482 45 R N 1.864 122.280 120.500 -0.140 0.000 2.093 45 R HA 0.041 4.383 4.340 0.002 0.000 0.224 45 R C -0.403 175.584 176.300 -0.521 0.000 1.101 45 R CA 1.276 57.146 56.100 -0.383 0.000 0.979 45 R CB 0.223 30.184 30.300 -0.565 0.000 0.877 45 R HN 0.464 nan 8.270 nan 0.000 0.441 46 Y N 0.055 120.376 120.300 0.035 0.000 2.376 46 Y HA 0.286 4.838 4.550 0.003 0.000 0.340 46 Y C 0.804 176.728 175.900 0.039 0.000 0.965 46 Y CA -1.280 56.844 58.100 0.040 0.000 1.078 46 Y CB 1.506 39.995 38.460 0.047 0.000 1.193 46 Y HN -0.112 nan 8.280 nan 0.000 0.452 47 R N 1.522 122.133 120.500 0.186 0.000 2.148 47 R HA -0.118 4.223 4.340 0.002 0.000 0.227 47 R C -0.019 176.348 176.300 0.111 0.000 1.103 47 R CA 2.169 58.337 56.100 0.113 0.000 0.983 47 R CB -0.146 30.205 30.300 0.084 0.000 0.874 47 R HN 0.835 nan 8.270 nan 0.000 0.451 48 D N 0.375 120.856 120.400 0.135 0.000 2.342 48 D HA 0.053 4.694 4.640 0.002 0.000 0.221 48 D C -0.268 176.090 176.300 0.097 0.000 1.101 48 D CA -0.277 53.781 54.000 0.098 0.000 0.837 48 D CB 0.432 41.278 40.800 0.075 0.000 0.938 48 D HN 0.024 nan 8.370 nan 0.000 0.508 49 V N 0.523 120.517 119.914 0.133 0.000 2.380 49 V HA 0.460 4.581 4.120 0.002 0.000 0.286 49 V C -0.415 175.736 176.094 0.096 0.000 1.015 49 V CA -0.572 61.793 62.300 0.108 0.000 0.834 49 V CB 1.478 33.397 31.823 0.160 0.000 1.009 49 V HN 0.049 nan 8.190 nan 0.000 0.428 50 S N 5.700 121.427 115.700 0.044 0.000 2.569 50 S HA 0.683 5.154 4.470 0.002 0.000 0.280 50 S C -2.942 171.636 174.600 -0.037 0.000 1.111 50 S CA -1.070 57.166 58.200 0.059 0.000 0.887 50 S CB 2.975 66.227 63.200 0.086 0.000 1.095 50 S HN 0.590 nan 8.310 nan 0.000 0.476 51 P HA 0.296 nan 4.420 nan 0.000 0.276 51 P C -0.855 176.461 177.300 0.028 0.000 1.230 51 P CA -0.363 62.701 63.100 -0.060 0.000 0.776 51 P CB 0.058 31.768 31.700 0.016 0.000 0.888 52 F N 1.578 121.555 119.950 0.046 0.000 2.553 52 F HA -0.008 4.520 4.527 0.002 0.000 0.356 52 F C 1.900 177.697 175.800 -0.005 0.000 1.142 52 F CA 0.336 58.359 58.000 0.039 0.000 1.322 52 F CB -0.544 38.452 39.000 -0.006 0.000 1.126 52 F HN 0.319 nan 8.300 nan 0.000 0.599 53 D N 0.326 120.881 120.400 0.259 0.000 2.149 53 D HA -0.223 4.418 4.640 0.002 0.000 0.198 53 D C 2.020 178.394 176.300 0.123 0.000 0.990 53 D CA 2.159 56.259 54.000 0.166 0.000 0.839 53 D CB -0.514 40.377 40.800 0.153 0.000 0.948 53 D HN 0.813 nan 8.370 nan 0.000 0.460 54 H N 0.018 119.133 119.070 0.075 0.000 2.491 54 H HA 0.044 4.601 4.556 0.002 0.000 0.290 54 H C 1.373 176.738 175.328 0.063 0.000 1.050 54 H CA 1.741 57.788 56.048 -0.002 0.000 1.309 54 H CB -0.126 29.523 29.762 -0.188 0.000 1.392 54 H HN 0.053 nan 8.280 nan 0.000 0.554 55 S N 0.151 115.675 115.700 -0.293 0.000 2.629 55 S HA 0.148 4.619 4.470 0.002 0.000 0.236 55 S C 0.709 175.296 174.600 -0.023 0.000 1.010 55 S CA -0.754 57.380 58.200 -0.111 0.000 0.981 55 S CB 0.011 63.147 63.200 -0.106 0.000 0.919 55 S HN 0.617 nan 8.310 nan 0.000 0.514 56 R N 1.365 121.858 120.500 -0.012 0.000 2.643 56 R HA 0.332 4.673 4.340 0.002 0.000 0.270 56 R C -0.333 175.954 176.300 -0.021 0.000 1.061 56 R CA -0.551 55.541 56.100 -0.012 0.000 1.107 56 R CB 0.161 30.482 30.300 0.035 0.000 0.999 56 R HN 0.102 nan 8.270 nan 0.000 0.460 57 I N 2.755 123.284 120.570 -0.068 0.000 2.416 57 I HA 0.104 4.275 4.170 0.002 0.000 0.288 57 I C 0.410 176.483 176.117 -0.073 0.000 1.051 57 I CA -0.177 61.082 61.300 -0.070 0.000 1.375 57 I CB 0.838 38.768 38.000 -0.117 0.000 1.407 57 I HN 0.634 nan 8.210 nan 0.000 0.516 58 K N 6.750 127.148 120.400 -0.004 0.000 2.183 58 K HA 0.496 4.817 4.320 0.002 0.000 0.274 58 K C -0.466 176.156 176.600 0.038 0.000 1.009 58 K CA -0.712 55.589 56.287 0.022 0.000 0.888 58 K CB 1.476 34.022 32.500 0.077 0.000 1.078 58 K HN 0.407 nan 8.250 nan 0.000 0.459 59 L N 3.281 124.491 121.223 -0.023 0.000 2.456 59 L HA 0.061 4.402 4.340 0.002 0.000 0.272 59 L C 0.520 177.470 176.870 0.134 0.000 1.189 59 L CA -0.030 54.790 54.840 -0.033 0.000 0.846 59 L CB 0.009 42.023 42.059 -0.074 0.000 1.111 59 L HN 0.584 nan 8.230 nan 0.000 0.475 60 H N 2.604 121.683 119.070 0.016 0.000 2.745 60 H HA 0.173 4.730 4.556 0.001 0.000 0.235 60 H C -0.341 175.005 175.328 0.029 0.000 1.815 60 H CA -0.528 55.536 56.048 0.027 0.000 1.321 60 H CB 0.107 29.898 29.762 0.048 0.000 1.716 60 H HN 0.514 nan 8.280 nan 0.000 0.546 61 Q N 0.190 120.068 119.800 0.129 0.000 2.379 61 Q HA 0.283 4.625 4.340 0.002 0.000 0.278 61 Q C -0.381 175.653 176.000 0.056 0.000 1.068 61 Q CA -0.934 54.916 55.803 0.078 0.000 0.816 61 Q CB 1.839 30.611 28.738 0.057 0.000 1.387 61 Q HN 0.331 nan 8.270 nan 0.000 0.413 62 E N 0.960 121.187 120.200 0.045 0.000 2.318 62 E HA -0.129 4.223 4.350 0.002 0.000 0.193 62 E C 0.795 177.412 176.600 0.029 0.000 0.998 62 E CA 0.636 57.056 56.400 0.034 0.000 0.859 62 E CB 0.291 30.009 29.700 0.030 0.000 0.812 62 E HN 0.770 nan 8.360 nan 0.000 0.492 63 D N 1.501 121.919 120.400 0.030 0.000 2.084 63 D HA -0.159 4.482 4.640 0.002 0.000 0.194 63 D C 0.395 176.708 176.300 0.021 0.000 0.990 63 D CA 1.007 55.024 54.000 0.028 0.000 0.826 63 D CB 0.273 41.094 40.800 0.036 0.000 0.971 63 D HN -0.011 nan 8.370 nan 0.000 0.453 64 N N -0.090 118.617 118.700 0.011 0.000 2.752 64 N HA -0.007 4.734 4.740 0.002 0.000 0.268 64 N C -1.099 174.400 175.510 -0.019 0.000 1.190 64 N CA -0.344 52.709 53.050 0.005 0.000 0.897 64 N CB 1.391 39.878 38.487 0.000 0.000 1.515 64 N HN -0.035 nan 8.380 nan 0.000 0.567 65 D N 1.718 122.129 120.400 0.018 0.000 2.328 65 D HA -0.037 4.604 4.640 0.002 0.000 0.226 65 D C 0.025 176.315 176.300 -0.017 0.000 1.066 65 D CA 0.088 54.092 54.000 0.006 0.000 0.861 65 D CB -0.398 40.429 40.800 0.045 0.000 0.912 65 D HN 0.443 nan 8.370 nan 0.000 0.521 66 Y N 0.959 121.193 120.300 -0.109 0.000 2.359 66 Y HA 0.423 4.974 4.550 0.001 0.000 0.334 66 Y C -0.528 175.290 175.900 -0.138 0.000 1.058 66 Y CA -0.844 57.199 58.100 -0.095 0.000 1.244 66 Y CB 0.421 38.841 38.460 -0.067 0.000 1.187 66 Y HN -0.005 nan 8.280 nan 0.000 0.510 67 I N 6.139 126.123 120.570 -0.977 0.000 2.730 67 I HA 0.298 4.469 4.170 0.002 0.000 0.298 67 I C -0.946 174.542 176.117 -1.048 0.000 1.089 67 I CA -0.984 59.812 61.300 -0.839 0.000 1.041 67 I CB 1.593 39.369 38.000 -0.373 0.000 1.235 67 I HN 0.638 nan 8.210 nan 0.000 0.423 68 N N 6.096 124.433 118.700 -0.606 0.000 2.549 68 N HA 0.431 5.172 4.740 0.002 0.000 0.267 68 N C -1.232 174.166 175.510 -0.187 0.000 1.182 68 N CA 0.297 53.188 53.050 -0.266 0.000 1.019 68 N CB 0.139 38.611 38.487 -0.025 0.000 1.380 68 N HN 0.676 nan 8.380 nan 0.000 0.505 69 A N 1.598 124.298 122.820 -0.200 0.000 2.594 69 A HA 0.628 4.949 4.320 0.002 0.000 0.296 69 A C -1.081 176.437 177.584 -0.110 0.000 1.061 69 A CA -0.650 51.303 52.037 -0.140 0.000 0.689 69 A CB 1.103 19.998 19.000 -0.174 0.000 1.280 69 A HN 0.352 nan 8.150 nan 0.000 0.406 70 S N 0.221 115.879 115.700 -0.070 0.000 2.570 70 S HA 0.661 5.132 4.470 0.002 0.000 0.286 70 S C -1.129 173.463 174.600 -0.014 0.000 1.099 70 S CA -0.552 57.625 58.200 -0.038 0.000 0.913 70 S CB 1.636 64.821 63.200 -0.024 0.000 1.085 70 S HN 1.173 nan 8.310 nan 0.000 0.480 71 L N 2.852 124.073 121.223 -0.004 0.000 2.260 71 L HA 0.541 4.883 4.340 0.002 0.000 0.289 71 L C -1.404 175.424 176.870 -0.070 0.000 1.057 71 L CA -0.253 54.572 54.840 -0.025 0.000 0.811 71 L CB 0.026 42.067 42.059 -0.030 0.000 1.184 71 L HN 0.488 nan 8.230 nan 0.000 0.429 72 I N 5.826 126.339 120.570 -0.096 0.000 2.291 72 I HA 0.311 4.482 4.170 0.002 0.000 0.290 72 I C 0.172 176.034 176.117 -0.425 0.000 1.050 72 I CA -0.138 60.998 61.300 -0.273 0.000 1.245 72 I CB 0.616 38.657 38.000 0.068 0.000 1.405 72 I HN 0.508 nan 8.210 nan 0.000 0.478 73 K N 6.975 126.818 120.400 -0.928 0.000 2.334 73 K HA 0.441 4.762 4.320 0.002 0.000 0.265 73 K C -0.885 175.467 176.600 -0.413 0.000 1.039 73 K CA -0.651 55.326 56.287 -0.517 0.000 0.920 73 K CB 0.639 32.882 32.500 -0.428 0.000 1.160 73 K HN 0.342 nan 8.250 nan 0.000 0.451 74 M N 4.036 123.535 119.600 -0.167 0.000 2.111 74 M HA 0.084 4.565 4.480 0.002 0.000 0.351 74 M C 0.934 177.235 176.300 0.002 0.000 1.214 74 M CA 0.064 55.355 55.300 -0.014 0.000 1.120 74 M CB 0.661 33.304 32.600 0.072 0.000 1.443 74 M HN 0.705 nan 8.290 nan 0.000 0.429 75 E N 2.955 123.182 120.200 0.046 0.000 2.007 75 E HA -0.220 4.131 4.350 0.002 0.000 0.194 75 E C 1.468 178.085 176.600 0.028 0.000 0.999 75 E CA 1.884 58.306 56.400 0.038 0.000 0.811 75 E CB 0.201 29.947 29.700 0.076 0.000 0.762 75 E HN 0.761 nan 8.360 nan 0.000 0.450 76 E N -0.222 120.006 120.200 0.046 0.000 2.065 76 E HA -0.272 4.079 4.350 0.002 0.000 0.201 76 E C 1.878 178.493 176.600 0.025 0.000 1.016 76 E CA 1.444 57.867 56.400 0.038 0.000 0.818 76 E CB -0.250 29.481 29.700 0.050 0.000 0.749 76 E HN 0.370 nan 8.360 nan 0.000 0.453 77 A N 0.017 122.854 122.820 0.028 0.000 2.066 77 A HA -0.120 4.201 4.320 0.002 0.000 0.218 77 A C 0.607 178.183 177.584 -0.013 0.000 1.157 77 A CA 0.998 53.045 52.037 0.017 0.000 0.670 77 A CB 0.019 19.040 19.000 0.036 0.000 0.804 77 A HN 0.413 nan 8.150 nan 0.000 0.453 78 Q N -1.630 118.155 119.800 -0.025 0.000 2.470 78 Q HA -0.197 4.144 4.340 0.002 0.000 0.294 78 Q C -0.113 175.828 176.000 -0.098 0.000 1.356 78 Q CA 1.403 57.175 55.803 -0.052 0.000 0.805 78 Q CB -1.676 27.039 28.738 -0.038 0.000 1.157 78 Q HN 0.841 nan 8.270 nan 0.000 0.431 79 R N -0.376 120.039 120.500 -0.140 0.000 2.604 79 R HA 0.591 4.932 4.340 0.002 0.000 0.281 79 R C -1.054 175.021 176.300 -0.375 0.000 1.020 79 R CA -0.264 55.670 56.100 -0.278 0.000 0.899 79 R CB 1.648 31.761 30.300 -0.312 0.000 1.205 79 R HN 0.081 nan 8.270 nan 0.000 0.450 80 S N 1.907 117.338 115.700 -0.449 0.000 2.607 80 S HA 0.650 5.122 4.470 0.002 0.000 0.303 80 S C -1.585 172.637 174.600 -0.630 0.000 1.086 80 S CA -0.523 57.428 58.200 -0.415 0.000 0.995 80 S CB 1.039 64.104 63.200 -0.225 0.000 1.084 80 S HN 0.436 nan 8.310 nan 0.000 0.507 81 Y N -0.154 120.110 120.300 -0.060 0.000 2.553 81 Y HA 0.571 5.122 4.550 0.002 0.000 0.347 81 Y C -0.337 175.533 175.900 -0.049 0.000 1.019 81 Y CA -1.019 57.068 58.100 -0.022 0.000 1.032 81 Y CB 0.887 39.364 38.460 0.028 0.000 1.284 81 Y HN 0.429 nan 8.280 nan 0.000 0.466 82 I N 3.515 124.156 120.570 0.117 0.000 2.315 82 I HA 0.253 4.424 4.170 0.002 0.000 0.291 82 I C -1.135 175.011 176.117 0.047 0.000 1.006 82 I CA -0.536 60.783 61.300 0.032 0.000 1.265 82 I CB 0.810 38.779 38.000 -0.053 0.000 1.387 82 I HN 0.278 nan 8.210 nan 0.000 0.475 83 L N 6.161 127.401 121.223 0.027 0.000 2.307 83 L HA 0.598 4.939 4.340 0.002 0.000 0.284 83 L C 0.121 176.987 176.870 -0.007 0.000 1.023 83 L CA 0.116 54.965 54.840 0.015 0.000 0.810 83 L CB 1.711 43.773 42.059 0.006 0.000 1.231 83 L HN 0.519 nan 8.230 nan 0.000 0.423 84 T N 1.551 116.116 114.554 0.018 0.000 2.868 84 T HA 0.461 4.812 4.350 0.002 0.000 0.306 84 T C -0.923 173.788 174.700 0.020 0.000 1.224 84 T CA -0.678 61.419 62.100 -0.006 0.000 1.012 84 T CB 1.347 70.200 68.868 -0.026 0.000 1.221 84 T HN 0.663 nan 8.240 nan 0.000 0.499 85 Q N 1.296 121.082 119.800 -0.024 0.000 2.396 85 Q HA 0.558 4.899 4.340 0.002 0.000 0.221 85 Q C 0.629 176.533 176.000 -0.161 0.000 1.025 85 Q CA -0.756 55.034 55.803 -0.022 0.000 0.946 85 Q CB 0.042 28.770 28.738 -0.018 0.000 1.224 85 Q HN 0.745 nan 8.270 nan 0.000 0.539 86 G N 1.846 110.577 108.800 -0.114 0.000 2.299 86 G HA2 0.251 4.212 3.960 0.002 0.000 0.256 86 G HA3 0.251 4.212 3.960 0.002 0.000 0.256 86 G C -2.316 172.374 174.900 -0.350 0.000 1.259 86 G CA -0.893 44.040 45.100 -0.278 0.000 0.943 86 G HN 0.456 nan 8.290 nan 0.000 0.479 87 P HA 0.008 nan 4.420 nan 0.000 0.264 87 P C 0.251 177.419 177.300 -0.219 0.000 1.179 87 P CA 0.159 62.988 63.100 -0.453 0.000 0.763 87 P CB 0.643 31.894 31.700 -0.749 0.000 0.806 88 L N 5.479 126.614 121.223 -0.146 0.000 2.439 88 L HA 0.281 4.622 4.340 0.002 0.000 0.259 88 L C -0.966 175.869 176.870 -0.057 0.000 1.129 88 L CA -1.849 52.939 54.840 -0.087 0.000 0.803 88 L CB 0.560 42.579 42.059 -0.066 0.000 1.161 88 L HN 0.314 nan 8.230 nan 0.000 0.462 89 P HA -0.121 nan 4.420 nan 0.000 0.228 89 P C 0.268 177.564 177.300 -0.007 0.000 1.151 89 P CA 1.133 64.230 63.100 -0.005 0.000 0.770 89 P CB -0.059 31.639 31.700 -0.003 0.000 0.786 90 N N -1.200 117.483 118.700 -0.028 0.000 2.205 90 N HA 0.003 4.744 4.740 0.002 0.000 0.201 90 N C 0.622 176.031 175.510 -0.168 0.000 1.128 90 N CA 0.520 53.541 53.050 -0.048 0.000 0.867 90 N CB -0.662 37.825 38.487 0.001 0.000 0.996 90 N HN 0.109 nan 8.380 nan 0.000 0.503 91 T N -3.817 110.643 114.554 -0.157 0.000 3.200 91 T HA 0.252 4.603 4.350 0.002 0.000 0.284 91 T C 1.256 175.812 174.700 -0.240 0.000 1.009 91 T CA -0.330 61.615 62.100 -0.257 0.000 0.907 91 T CB -1.052 67.822 68.868 0.009 0.000 1.120 91 T HN 0.098 nan 8.240 nan 0.000 0.534 92 C N 1.327 120.513 119.300 -0.189 0.000 2.440 92 C HA 0.208 4.669 4.460 0.002 0.000 0.278 92 C C 3.036 177.817 174.990 -0.349 0.000 1.295 92 C CA 0.738 59.640 59.018 -0.193 0.000 1.738 92 C CB -1.309 26.464 27.740 0.056 0.000 1.987 92 C HN 0.763 nan 8.230 nan 0.000 0.492 93 G N -0.097 108.529 108.800 -0.290 0.000 2.418 93 G HA2 -0.204 3.757 3.960 0.002 0.000 0.217 93 G HA3 -0.204 3.757 3.960 0.002 0.000 0.217 93 G C 1.120 175.964 174.900 -0.094 0.000 1.158 93 G CA 0.903 45.874 45.100 -0.215 0.000 0.771 93 G HN 0.733 nan 8.290 nan 0.000 0.545 94 H N -1.200 117.840 119.070 -0.049 0.000 2.353 94 H HA -0.017 4.539 4.556 0.001 0.000 0.300 94 H C 2.218 177.462 175.328 -0.139 0.000 1.090 94 H CA 0.965 56.969 56.048 -0.073 0.000 1.327 94 H CB -0.178 29.539 29.762 -0.075 0.000 1.383 94 H HN 0.344 nan 8.280 nan 0.000 0.508 95 F N 0.678 120.467 119.950 -0.267 0.000 2.043 95 F HA -0.315 4.213 4.527 0.001 0.000 0.297 95 F C 1.676 177.187 175.800 -0.481 0.000 1.118 95 F CA 1.713 59.412 58.000 -0.501 0.000 1.202 95 F CB -0.489 38.028 39.000 -0.805 0.000 0.965 95 F HN 0.133 nan 8.300 nan 0.000 0.482 96 W N 0.696 121.945 121.300 -0.084 0.000 2.402 96 W HA -0.084 4.577 4.660 0.001 0.000 0.286 96 W C 2.543 179.042 176.519 -0.033 0.000 1.221 96 W CA 1.041 58.340 57.345 -0.075 0.000 1.257 96 W CB -0.566 28.841 29.460 -0.088 0.000 1.120 96 W HN 0.172 nan 8.180 nan 0.000 0.551 97 E N 0.912 121.191 120.200 0.133 0.000 2.049 97 E HA -0.335 4.016 4.350 0.002 0.000 0.198 97 E C 2.153 178.764 176.600 0.019 0.000 1.007 97 E CA 1.988 58.446 56.400 0.095 0.000 0.809 97 E CB -0.409 29.329 29.700 0.063 0.000 0.749 97 E HN 0.305 nan 8.360 nan 0.000 0.450 98 M N 0.277 119.795 119.600 -0.137 0.000 2.117 98 M HA -0.152 4.329 4.480 0.002 0.000 0.262 98 M C 2.118 178.285 176.300 -0.222 0.000 1.065 98 M CA 1.337 56.498 55.300 -0.230 0.000 1.114 98 M CB 0.027 32.429 32.600 -0.330 0.000 1.361 98 M HN 0.097 nan 8.290 nan 0.000 0.408 99 V N 0.367 120.112 119.914 -0.282 0.000 2.252 99 V HA -0.345 3.776 4.120 0.002 0.000 0.249 99 V C 2.174 178.271 176.094 0.005 0.000 1.056 99 V CA 2.458 64.665 62.300 -0.155 0.000 1.022 99 V CB -1.261 30.513 31.823 -0.082 0.000 0.641 99 V HN 0.773 nan 8.190 nan 0.000 0.445 100 W N 1.141 122.438 121.300 -0.006 0.000 2.332 100 W HA -0.201 4.461 4.660 0.003 0.000 0.321 100 W C 2.415 178.910 176.519 -0.039 0.000 1.219 100 W CA 2.276 59.627 57.345 0.011 0.000 1.277 100 W CB -0.285 29.197 29.460 0.038 0.000 1.161 100 W HN 0.348 nan 8.180 nan 0.000 0.476 101 E N -0.476 119.750 120.200 0.045 0.000 2.204 101 E HA -0.223 4.128 4.350 0.002 0.000 0.194 101 E C 2.027 178.543 176.600 -0.141 0.000 0.989 101 E CA 0.949 57.299 56.400 -0.083 0.000 0.824 101 E CB -0.129 29.334 29.700 -0.395 0.000 0.756 101 E HN 0.231 nan 8.360 nan 0.000 0.477 102 Q N 0.094 119.801 119.800 -0.155 0.000 2.425 102 Q HA 0.043 4.384 4.340 0.002 0.000 0.204 102 Q C 0.157 176.087 176.000 -0.117 0.000 0.933 102 Q CA 0.330 56.062 55.803 -0.118 0.000 0.939 102 Q CB 0.430 29.091 28.738 -0.128 0.000 1.044 102 Q HN 0.173 nan 8.270 nan 0.000 0.513 103 K N 0.049 120.343 120.400 -0.176 0.000 3.230 103 K HA -0.095 4.226 4.320 0.002 0.000 0.285 103 K C -0.536 175.999 176.600 -0.109 0.000 1.196 103 K CA 0.377 56.554 56.287 -0.184 0.000 0.838 103 K CB -1.818 30.597 32.500 -0.142 0.000 1.262 103 K HN 0.065 nan 8.250 nan 0.000 0.492 104 S N 0.380 116.018 115.700 -0.103 0.000 2.585 104 S HA 0.165 4.636 4.470 0.002 0.000 0.273 104 S C 1.219 175.768 174.600 -0.085 0.000 1.339 104 S CA -0.770 57.389 58.200 -0.068 0.000 1.028 104 S CB 1.698 64.859 63.200 -0.065 0.000 0.906 104 S HN 0.258 nan 8.310 nan 0.000 0.528 105 R N 0.990 121.411 120.500 -0.131 0.000 2.175 105 R HA 0.159 4.500 4.340 0.002 0.000 0.202 105 R C 0.667 176.945 176.300 -0.037 0.000 1.018 105 R CA 0.420 56.386 56.100 -0.223 0.000 1.029 105 R CB -0.071 29.828 30.300 -0.668 0.000 0.959 105 R HN 0.733 nan 8.270 nan 0.000 0.480 106 G N 0.207 109.035 108.800 0.047 0.000 2.519 106 G HA2 0.521 4.482 3.960 0.002 0.000 0.307 106 G HA3 0.521 4.482 3.960 0.002 0.000 0.307 106 G C -1.587 173.434 174.900 0.202 0.000 1.266 106 G CA -0.349 44.877 45.100 0.209 0.000 0.970 106 G HN -0.029 nan 8.290 nan 0.000 0.481 107 V N 1.248 121.332 119.914 0.282 0.000 2.483 107 V HA 0.414 4.535 4.120 0.002 0.000 0.297 107 V C -0.367 175.838 176.094 0.185 0.000 1.027 107 V CA -0.700 61.757 62.300 0.263 0.000 0.855 107 V CB 1.711 33.808 31.823 0.457 0.000 0.995 107 V HN 0.559 nan 8.190 nan 0.000 0.424 108 V N 6.099 126.052 119.914 0.066 0.000 2.328 108 V HA 0.440 4.561 4.120 0.002 0.000 0.278 108 V C 0.005 175.927 176.094 -0.288 0.000 1.021 108 V CA -0.276 61.982 62.300 -0.071 0.000 0.838 108 V CB 1.403 33.061 31.823 -0.274 0.000 0.999 108 V HN 0.915 nan 8.190 nan 0.000 0.447 109 M N 5.870 125.252 119.600 -0.364 0.000 2.061 109 M HA 0.454 4.935 4.480 0.002 0.000 0.346 109 M C -0.122 176.017 176.300 -0.269 0.000 1.112 109 M CA -0.287 54.664 55.300 -0.580 0.000 1.021 109 M CB 0.766 33.009 32.600 -0.594 0.000 1.530 109 M HN 0.575 nan 8.290 nan 0.000 0.437 110 L N 3.899 124.886 121.223 -0.394 0.000 2.667 110 L HA 0.253 4.594 4.340 0.002 0.000 0.232 110 L C -0.005 176.719 176.870 -0.242 0.000 1.138 110 L CA -0.214 54.430 54.840 -0.327 0.000 0.921 110 L CB -0.636 41.050 42.059 -0.622 0.000 1.180 110 L HN 0.732 nan 8.230 nan 0.000 0.487 111 N N -0.893 117.750 118.700 -0.095 0.000 2.453 111 N HA 0.500 5.241 4.740 0.002 0.000 0.290 111 N C -0.497 175.178 175.510 0.274 0.000 1.250 111 N CA -0.965 52.092 53.050 0.011 0.000 0.815 111 N CB 1.256 39.725 38.487 -0.030 0.000 1.381 111 N HN -0.111 nan 8.380 nan 0.000 0.510 112 R N -0.050 120.585 120.500 0.225 0.000 2.549 112 R HA 0.347 4.688 4.340 0.002 0.000 0.267 112 R C 0.605 177.054 176.300 0.249 0.000 1.045 112 R CA -0.949 55.338 56.100 0.312 0.000 1.115 112 R CB 1.055 31.467 30.300 0.187 0.000 1.121 112 R HN 0.367 nan 8.270 nan 0.000 0.543 113 V N 0.851 120.921 119.914 0.261 0.000 2.427 113 V HA -0.131 3.990 4.120 0.002 0.000 0.248 113 V C 1.066 177.227 176.094 0.111 0.000 1.051 113 V CA 1.499 63.904 62.300 0.175 0.000 1.048 113 V CB -0.204 31.697 31.823 0.129 0.000 0.666 113 V HN 0.599 nan 8.190 nan 0.000 0.456 114 M N 0.279 119.940 119.600 0.102 0.000 2.294 114 M HA 0.458 4.939 4.480 0.002 0.000 0.335 114 M C -1.101 175.243 176.300 0.075 0.000 1.079 114 M CA 0.002 55.347 55.300 0.075 0.000 0.982 114 M CB 1.349 33.984 32.600 0.058 0.000 1.651 114 M HN 0.203 nan 8.290 nan 0.000 0.437 115 E N 3.516 123.754 120.200 0.064 0.000 2.343 115 E HA 0.289 4.640 4.350 0.002 0.000 0.278 115 E C -1.091 175.544 176.600 0.058 0.000 0.910 115 E CA -0.930 55.503 56.400 0.056 0.000 0.757 115 E CB 1.810 31.533 29.700 0.037 0.000 1.218 115 E HN 0.685 nan 8.360 nan 0.000 0.435 116 K N 0.816 121.251 120.400 0.058 0.000 3.012 116 K HA -0.299 4.022 4.320 0.002 0.000 0.259 116 K C 0.706 177.342 176.600 0.060 0.000 0.989 116 K CA 0.786 57.111 56.287 0.064 0.000 0.728 116 K CB -1.471 31.078 32.500 0.082 0.000 1.260 116 K HN 1.069 nan 8.250 nan 0.000 0.480 117 G N -1.326 107.505 108.800 0.052 0.000 2.184 117 G HA2 -0.341 3.620 3.960 0.002 0.000 0.264 117 G HA3 -0.341 3.620 3.960 0.002 0.000 0.264 117 G C 0.069 174.997 174.900 0.047 0.000 0.975 117 G CA 0.511 45.639 45.100 0.046 0.000 0.642 117 G HN 0.403 nan 8.290 nan 0.000 0.536 118 S N -0.592 115.142 115.700 0.056 0.000 2.607 118 S HA 0.713 5.184 4.470 0.002 0.000 0.303 118 S C 0.227 174.860 174.600 0.056 0.000 1.086 118 S CA -0.741 57.494 58.200 0.058 0.000 0.995 118 S CB 1.514 64.761 63.200 0.078 0.000 1.084 118 S HN 0.392 nan 8.310 nan 0.000 0.507 119 L N 3.185 124.436 121.223 0.047 0.000 2.363 119 L HA 0.289 4.630 4.340 0.002 0.000 0.286 119 L C 0.957 177.855 176.870 0.047 0.000 1.106 119 L CA -0.330 54.536 54.840 0.042 0.000 0.859 119 L CB 0.169 42.242 42.059 0.023 0.000 1.223 119 L HN 0.481 nan 8.230 nan 0.000 0.446 120 K N 1.270 121.710 120.400 0.067 0.000 2.426 120 K HA 0.164 4.485 4.320 0.002 0.000 0.193 120 K C -0.016 176.621 176.600 0.062 0.000 1.028 120 K CA 0.242 56.577 56.287 0.080 0.000 1.047 120 K CB 0.094 32.644 32.500 0.083 0.000 0.821 120 K HN 0.595 nan 8.250 nan 0.000 0.513 121 C N -0.865 118.472 119.300 0.061 0.000 3.302 121 C HA 0.652 5.113 4.460 0.002 0.000 0.347 121 C C -0.981 174.051 174.990 0.070 0.000 1.218 121 C CA -1.057 57.998 59.018 0.063 0.000 1.234 121 C CB 0.931 28.771 27.740 0.167 0.000 1.551 121 C HN 0.406 nan 8.230 nan 0.000 0.501 122 A N 2.483 125.339 122.820 0.059 0.000 2.351 122 A HA 0.537 4.859 4.320 0.002 0.000 0.257 122 A C 0.072 177.726 177.584 0.117 0.000 1.087 122 A CA 0.091 52.169 52.037 0.069 0.000 0.798 122 A CB 0.290 19.318 19.000 0.045 0.000 1.033 122 A HN 0.988 nan 8.150 nan 0.000 0.488 123 Q N 1.324 121.105 119.800 -0.032 0.000 2.815 123 Q HA 0.183 4.524 4.340 0.002 0.000 0.235 123 Q C -0.236 175.647 176.000 -0.194 0.000 1.354 123 Q CA 0.407 56.042 55.803 -0.281 0.000 0.953 123 Q CB -0.806 27.727 28.738 -0.341 0.000 1.613 123 Q HN 0.715 nan 8.270 nan 0.000 0.572 124 Y N 0.392 120.713 120.300 0.036 0.000 2.466 124 Y HA 0.325 4.876 4.550 0.001 0.000 0.272 124 Y C -0.573 175.677 175.900 0.584 0.000 1.169 124 Y CA -1.230 57.028 58.100 0.263 0.000 1.285 124 Y CB -0.482 38.014 38.460 0.059 0.000 1.078 124 Y HN 0.364 nan 8.280 nan 0.000 0.523 125 W N 0.494 121.666 121.300 -0.213 0.000 2.950 125 W HA 0.784 5.445 4.660 0.002 0.000 0.340 125 W C -3.181 173.252 176.519 -0.143 0.000 1.139 125 W CA -3.293 53.963 57.345 -0.148 0.000 1.188 125 W CB 0.909 30.125 29.460 -0.406 0.000 1.426 125 W HN -0.328 nan 8.180 nan 0.000 0.531 126 P HA 0.070 nan 4.420 nan 0.000 0.276 126 P C -0.303 176.912 177.300 -0.142 0.000 1.230 126 P CA 0.306 63.310 63.100 -0.160 0.000 0.776 126 P CB 1.564 33.208 31.700 -0.094 0.000 0.888 127 Q N 1.376 121.054 119.800 -0.204 0.000 2.352 127 Q HA 0.067 4.408 4.340 0.002 0.000 0.212 127 Q C 0.560 176.534 176.000 -0.044 0.000 0.888 127 Q CA 0.505 56.239 55.803 -0.114 0.000 0.934 127 Q CB 0.281 28.904 28.738 -0.191 0.000 1.093 127 Q HN 0.541 nan 8.270 nan 0.000 0.523 128 K N -0.901 119.464 120.400 -0.059 0.000 2.469 128 K HA 0.358 4.679 4.320 0.002 0.000 0.254 128 K C -0.428 176.148 176.600 -0.040 0.000 0.939 128 K CA -0.544 55.720 56.287 -0.037 0.000 0.812 128 K CB 1.780 34.256 32.500 -0.041 0.000 1.301 128 K HN -0.320 nan 8.250 nan 0.000 0.433 129 E N 1.294 121.478 120.200 -0.027 0.000 2.086 129 E HA -0.271 4.080 4.350 0.002 0.000 0.200 129 E C 1.452 178.028 176.600 -0.040 0.000 1.012 129 E CA 2.413 58.796 56.400 -0.029 0.000 0.812 129 E CB 0.074 29.761 29.700 -0.021 0.000 0.743 129 E HN 0.766 nan 8.360 nan 0.000 0.453 130 E N 0.499 120.675 120.200 -0.041 0.000 2.481 130 E HA -0.081 4.270 4.350 0.002 0.000 0.195 130 E C -0.059 176.505 176.600 -0.059 0.000 1.047 130 E CA 0.540 56.913 56.400 -0.045 0.000 0.867 130 E CB 0.168 29.845 29.700 -0.038 0.000 0.858 130 E HN 0.069 nan 8.360 nan 0.000 0.513 131 K N 2.434 122.793 120.400 -0.068 0.000 2.533 131 K HA 0.182 4.503 4.320 0.002 0.000 0.207 131 K C -0.691 175.844 176.600 -0.107 0.000 1.052 131 K CA -0.320 55.915 56.287 -0.087 0.000 1.030 131 K CB 0.915 33.362 32.500 -0.089 0.000 1.522 131 K HN 0.049 nan 8.250 nan 0.000 0.543 132 E N 1.257 121.391 120.200 -0.110 0.000 2.410 132 E HA 0.155 4.506 4.350 0.002 0.000 0.255 132 E C 0.106 176.587 176.600 -0.198 0.000 1.194 132 E CA 0.067 56.384 56.400 -0.138 0.000 0.955 132 E CB 0.525 30.145 29.700 -0.133 0.000 0.988 132 E HN 0.253 nan 8.360 nan 0.000 0.461 133 M N 0.992 120.431 119.600 -0.268 0.000 2.294 133 M HA 0.430 4.911 4.480 0.002 0.000 0.335 133 M C -0.806 175.135 176.300 -0.600 0.000 1.079 133 M CA -0.405 54.612 55.300 -0.471 0.000 0.982 133 M CB 1.128 33.399 32.600 -0.547 0.000 1.651 133 M HN 0.354 nan 8.290 nan 0.000 0.437 134 I N 2.851 123.062 120.570 -0.598 0.000 2.406 134 I HA 0.348 4.519 4.170 0.002 0.000 0.290 134 I C -1.226 174.567 176.117 -0.540 0.000 0.999 134 I CA -0.360 60.657 61.300 -0.472 0.000 1.124 134 I CB 1.475 39.336 38.000 -0.232 0.000 1.289 134 I HN 0.506 nan 8.210 nan 0.000 0.441 135 F N 5.333 125.270 119.950 -0.021 0.000 2.309 135 F HA 0.321 4.849 4.527 0.001 0.000 0.366 135 F C 1.441 177.238 175.800 -0.005 0.000 1.104 135 F CA -0.487 57.519 58.000 0.010 0.000 1.179 135 F CB 0.348 39.390 39.000 0.069 0.000 1.437 135 F HN 0.513 nan 8.300 nan 0.000 0.528 136 E N 1.143 121.395 120.200 0.086 0.000 2.106 136 E HA -0.206 4.145 4.350 0.002 0.000 0.192 136 E C 1.635 178.276 176.600 0.068 0.000 0.984 136 E CA 1.458 57.887 56.400 0.048 0.000 0.806 136 E CB -0.024 29.684 29.700 0.014 0.000 0.750 136 E HN 0.662 nan 8.360 nan 0.000 0.458 137 D N 0.832 121.285 120.400 0.089 0.000 2.144 137 D HA -0.146 4.495 4.640 0.002 0.000 0.199 137 D C 1.782 178.137 176.300 0.093 0.000 0.984 137 D CA 1.828 55.879 54.000 0.084 0.000 0.834 137 D CB -0.531 40.319 40.800 0.084 0.000 0.955 137 D HN 0.223 nan 8.370 nan 0.000 0.465 138 T N -4.060 110.562 114.554 0.112 0.000 3.134 138 T HA 0.159 4.510 4.350 0.002 0.000 0.260 138 T C 0.485 175.215 174.700 0.050 0.000 1.027 138 T CA -0.101 62.053 62.100 0.089 0.000 0.913 138 T CB -0.466 68.468 68.868 0.110 0.000 1.046 138 T HN 0.059 nan 8.240 nan 0.000 0.553 139 N N 0.544 119.277 118.700 0.055 0.000 2.758 139 N HA -0.121 4.620 4.740 0.002 0.000 0.248 139 N C -1.041 174.438 175.510 -0.051 0.000 1.076 139 N CA 0.371 53.419 53.050 -0.003 0.000 0.696 139 N CB -1.925 36.544 38.487 -0.029 0.000 0.979 139 N HN 0.712 nan 8.380 nan 0.000 0.550 140 L N -0.385 120.853 121.223 0.025 0.000 2.381 140 L HA 0.510 4.851 4.340 0.002 0.000 0.268 140 L C 0.381 177.284 176.870 0.055 0.000 0.997 140 L CA -0.803 54.047 54.840 0.015 0.000 0.818 140 L CB 2.059 44.188 42.059 0.117 0.000 1.310 140 L HN 0.029 nan 8.230 nan 0.000 0.416 141 K N 2.347 122.730 120.400 -0.029 0.000 2.259 141 K HA 0.707 5.028 4.320 0.002 0.000 0.252 141 K C -1.762 174.791 176.600 -0.079 0.000 0.936 141 K CA -0.711 55.529 56.287 -0.079 0.000 0.810 141 K CB 2.081 34.524 32.500 -0.095 0.000 1.143 141 K HN 0.402 nan 8.250 nan 0.000 0.427 142 L N 2.560 123.701 121.223 -0.136 0.000 2.406 142 L HA 0.474 4.815 4.340 0.002 0.000 0.272 142 L C -1.479 175.299 176.870 -0.153 0.000 0.980 142 L CA 0.113 54.844 54.840 -0.181 0.000 0.831 142 L CB 2.210 44.115 42.059 -0.256 0.000 1.253 142 L HN 0.628 nan 8.230 nan 0.000 0.406 143 T N 5.202 119.685 114.554 -0.118 0.000 2.841 143 T HA 0.434 4.785 4.350 0.002 0.000 0.283 143 T C -0.777 173.888 174.700 -0.058 0.000 1.000 143 T CA -0.431 61.620 62.100 -0.083 0.000 0.977 143 T CB 1.504 70.335 68.868 -0.061 0.000 0.979 143 T HN 0.524 nan 8.240 nan 0.000 0.446 144 L N 4.817 126.019 121.223 -0.035 0.000 2.500 144 L HA 0.191 4.533 4.340 0.002 0.000 0.272 144 L C 0.674 177.536 176.870 -0.014 0.000 1.149 144 L CA 0.238 55.075 54.840 -0.006 0.000 0.897 144 L CB -0.277 41.793 42.059 0.018 0.000 1.178 144 L HN 0.607 nan 8.230 nan 0.000 0.473 145 I N 2.342 122.905 120.570 -0.012 0.000 2.731 145 I HA 0.144 4.316 4.170 0.002 0.000 0.260 145 I C 0.820 176.933 176.117 -0.007 0.000 1.138 145 I CA 0.972 62.266 61.300 -0.011 0.000 1.461 145 I CB -0.989 37.005 38.000 -0.011 0.000 1.128 145 I HN 0.782 nan 8.210 nan 0.000 0.438 146 S N 0.678 116.375 115.700 -0.005 0.000 2.627 146 S HA 0.511 4.982 4.470 0.002 0.000 0.268 146 S C -1.019 173.581 174.600 -0.001 0.000 1.130 146 S CA -0.926 57.272 58.200 -0.003 0.000 0.819 146 S CB 2.352 65.548 63.200 -0.006 0.000 1.100 146 S HN 0.282 nan 8.310 nan 0.000 0.465 147 E N 0.138 120.339 120.200 0.002 0.000 2.278 147 E HA 0.489 4.841 4.350 0.002 0.000 0.272 147 E C -2.037 174.555 176.600 -0.012 0.000 0.890 147 E CA -0.606 55.796 56.400 0.003 0.000 0.770 147 E CB 1.792 31.513 29.700 0.036 0.000 1.212 147 E HN 0.480 nan 8.360 nan 0.000 0.415 148 D N 4.606 124.989 120.400 -0.027 0.000 2.479 148 D HA 0.253 4.894 4.640 0.002 0.000 0.218 148 D C -0.912 175.329 176.300 -0.099 0.000 1.131 148 D CA -0.476 53.495 54.000 -0.050 0.000 0.916 148 D CB 0.210 40.990 40.800 -0.033 0.000 1.022 148 D HN 0.423 nan 8.370 nan 0.000 0.515 149 I N 3.857 124.374 120.570 -0.088 0.000 2.396 149 I HA 0.211 4.382 4.170 0.002 0.000 0.289 149 I C 0.947 176.970 176.117 -0.157 0.000 1.056 149 I CA -0.153 61.069 61.300 -0.130 0.000 1.365 149 I CB 0.662 38.619 38.000 -0.071 0.000 1.407 149 I HN 0.048 nan 8.210 nan 0.000 0.509 150 K N 2.918 123.041 120.400 -0.463 0.000 2.312 150 K HA 0.474 4.795 4.320 0.002 0.000 0.236 150 K C 1.264 177.676 176.600 -0.312 0.000 1.079 150 K CA -0.387 55.632 56.287 -0.447 0.000 0.900 150 K CB 0.989 32.860 32.500 -1.048 0.000 1.297 150 K HN 0.651 nan 8.250 nan 0.000 0.498 151 T N -1.488 112.982 114.554 -0.141 0.000 2.759 151 T HA -0.207 4.144 4.350 0.002 0.000 0.269 151 T C 1.622 176.355 174.700 0.056 0.000 1.042 151 T CA 1.797 63.906 62.100 0.015 0.000 1.140 151 T CB -0.383 68.597 68.868 0.187 0.000 0.864 151 T HN 0.704 nan 8.240 nan 0.000 0.455 152 Y N 0.333 120.593 120.300 -0.066 0.000 2.527 152 Y HA 0.548 5.099 4.550 0.002 0.000 0.247 152 Y C 0.050 175.898 175.900 -0.086 0.000 1.138 152 Y CA -2.246 55.821 58.100 -0.055 0.000 1.228 152 Y CB 0.203 38.646 38.460 -0.028 0.000 1.252 152 Y HN 0.416 nan 8.280 nan 0.000 0.531 153 Y N -1.842 118.185 120.300 -0.455 0.000 2.609 153 Y HA 0.826 5.377 4.550 0.002 0.000 0.336 153 Y C -1.367 174.443 175.900 -0.150 0.000 1.129 153 Y CA -1.788 56.120 58.100 -0.321 0.000 1.040 153 Y CB 1.269 39.563 38.460 -0.278 0.000 1.310 153 Y HN -0.116 nan 8.280 nan 0.000 0.460 154 T N 2.243 116.818 114.554 0.034 0.000 2.893 154 T HA 0.631 4.982 4.350 0.002 0.000 0.293 154 T C -1.445 173.338 174.700 0.138 0.000 1.027 154 T CA -0.747 61.346 62.100 -0.013 0.000 0.988 154 T CB 1.842 70.740 68.868 0.051 0.000 1.043 154 T HN 0.622 nan 8.240 nan 0.000 0.461 155 V N 3.568 123.506 119.914 0.039 0.000 2.384 155 V HA 0.567 4.688 4.120 0.002 0.000 0.287 155 V C -0.053 175.982 176.094 -0.098 0.000 1.020 155 V CA -0.899 61.354 62.300 -0.079 0.000 0.850 155 V CB 1.366 33.161 31.823 -0.047 0.000 0.987 155 V HN 0.702 nan 8.190 nan 0.000 0.436 156 R N 3.085 123.498 120.500 -0.145 0.000 2.562 156 R HA 0.526 4.867 4.340 0.002 0.000 0.298 156 R C -0.690 175.543 176.300 -0.111 0.000 0.961 156 R CA -0.681 55.373 56.100 -0.075 0.000 0.881 156 R CB 2.435 32.715 30.300 -0.034 0.000 1.159 156 R HN 0.733 nan 8.270 nan 0.000 0.450 157 Q N 3.683 123.444 119.800 -0.065 0.000 2.278 157 Q HA 0.378 4.719 4.340 0.002 0.000 0.257 157 Q C -1.207 174.777 176.000 -0.028 0.000 0.928 157 Q CA -0.382 55.392 55.803 -0.048 0.000 0.932 157 Q CB 0.914 29.633 28.738 -0.032 0.000 1.221 157 Q HN 0.494 nan 8.270 nan 0.000 0.434 158 L N 2.976 124.184 121.223 -0.024 0.000 2.346 158 L HA 0.532 4.873 4.340 0.002 0.000 0.274 158 L C -0.457 176.396 176.870 -0.029 0.000 1.007 158 L CA -0.695 54.123 54.840 -0.037 0.000 0.818 158 L CB 2.114 44.139 42.059 -0.055 0.000 1.284 158 L HN 0.654 nan 8.230 nan 0.000 0.424 159 E N 2.714 122.889 120.200 -0.042 0.000 2.145 159 E HA 0.381 4.732 4.350 0.002 0.000 0.270 159 E C -1.645 174.937 176.600 -0.030 0.000 0.906 159 E CA -0.863 55.529 56.400 -0.014 0.000 0.761 159 E CB 1.966 31.665 29.700 -0.003 0.000 1.116 159 E HN 0.342 nan 8.360 nan 0.000 0.408 160 L N 4.601 125.851 121.223 0.044 0.000 2.280 160 L HA 0.355 4.696 4.340 0.002 0.000 0.287 160 L C -0.684 176.294 176.870 0.181 0.000 1.023 160 L CA -0.127 54.767 54.840 0.090 0.000 0.819 160 L CB 1.377 43.551 42.059 0.191 0.000 1.212 160 L HN 0.576 nan 8.230 nan 0.000 0.420 161 E N 3.649 123.868 120.200 0.031 0.000 2.156 161 E HA 0.170 4.521 4.350 0.002 0.000 0.279 161 E C -0.673 175.769 176.600 -0.263 0.000 0.965 161 E CA -0.739 55.637 56.400 -0.040 0.000 0.789 161 E CB 0.863 30.533 29.700 -0.049 0.000 1.098 161 E HN 0.597 nan 8.360 nan 0.000 0.397 162 N N 5.354 123.713 118.700 -0.569 0.000 2.406 162 N HA -0.007 4.734 4.740 0.002 0.000 0.265 162 N C 0.530 175.863 175.510 -0.295 0.000 1.203 162 N CA 0.254 52.900 53.050 -0.674 0.000 0.945 162 N CB 0.519 38.216 38.487 -1.316 0.000 1.165 162 N HN 0.677 nan 8.380 nan 0.000 0.485 163 L N 2.335 123.432 121.223 -0.211 0.000 2.465 163 L HA -0.085 4.256 4.340 0.002 0.000 0.224 163 L C 1.584 178.397 176.870 -0.094 0.000 1.145 163 L CA 0.700 55.468 54.840 -0.120 0.000 0.834 163 L CB -0.250 41.755 42.059 -0.091 0.000 0.944 163 L HN 0.530 nan 8.230 nan 0.000 0.451 164 T N -1.487 112.999 114.554 -0.114 0.000 2.706 164 T HA -0.128 4.223 4.350 0.002 0.000 0.255 164 T C 1.908 176.578 174.700 -0.050 0.000 1.048 164 T CA 1.853 63.909 62.100 -0.073 0.000 1.153 164 T CB -0.266 68.557 68.868 -0.076 0.000 0.865 164 T HN 0.450 nan 8.240 nan 0.000 0.414 165 T N -0.231 114.287 114.554 -0.059 0.000 3.067 165 T HA 0.067 4.419 4.350 0.002 0.000 0.261 165 T C 1.062 175.757 174.700 -0.008 0.000 1.110 165 T CA 0.529 62.621 62.100 -0.014 0.000 1.113 165 T CB -0.335 68.541 68.868 0.013 0.000 0.917 165 T HN 0.499 nan 8.240 nan 0.000 0.499 166 Q N 0.066 119.844 119.800 -0.038 0.000 2.362 166 Q HA -0.202 4.139 4.340 0.002 0.000 0.220 166 Q C 0.076 176.090 176.000 0.023 0.000 0.713 166 Q CA 1.030 56.821 55.803 -0.020 0.000 1.345 166 Q CB -1.705 27.029 28.738 -0.007 0.000 1.570 166 Q HN 0.838 nan 8.270 nan 0.000 0.701 167 E N 0.593 120.829 120.200 0.059 0.000 2.437 167 E HA 0.113 4.464 4.350 0.002 0.000 0.263 167 E C -0.537 176.203 176.600 0.234 0.000 1.030 167 E CA 0.679 57.188 56.400 0.182 0.000 0.934 167 E CB 0.725 30.626 29.700 0.336 0.000 0.943 167 E HN 0.021 nan 8.360 nan 0.000 0.444 168 T N 3.826 118.540 114.554 0.267 0.000 2.841 168 T HA 0.490 4.841 4.350 0.002 0.000 0.283 168 T C -0.896 173.959 174.700 0.259 0.000 1.000 168 T CA -0.599 61.643 62.100 0.238 0.000 0.977 168 T CB 0.845 69.781 68.868 0.114 0.000 0.979 168 T HN 0.386 nan 8.240 nan 0.000 0.446 169 R N 1.938 122.597 120.500 0.266 0.000 2.686 169 R HA 0.354 4.695 4.340 0.002 0.000 0.283 169 R C -0.868 175.481 176.300 0.080 0.000 0.978 169 R CA -0.847 55.317 56.100 0.108 0.000 0.897 169 R CB 2.324 32.614 30.300 -0.016 0.000 1.192 169 R HN 0.590 nan 8.270 nan 0.000 0.457 170 E N 4.100 124.319 120.200 0.032 0.000 2.167 170 E HA 0.201 4.552 4.350 0.002 0.000 0.284 170 E C -0.628 175.980 176.600 0.014 0.000 1.016 170 E CA -0.445 55.967 56.400 0.021 0.000 0.817 170 E CB 0.730 30.435 29.700 0.009 0.000 1.080 170 E HN 0.296 nan 8.360 nan 0.000 0.397 171 I N 5.636 126.230 120.570 0.040 0.000 2.404 171 I HA 0.297 4.469 4.170 0.002 0.000 0.293 171 I C 0.011 176.155 176.117 0.044 0.000 0.992 171 I CA -0.837 60.511 61.300 0.080 0.000 1.149 171 I CB 1.231 39.359 38.000 0.214 0.000 1.315 171 I HN 0.547 nan 8.210 nan 0.000 0.446 172 L N 5.377 126.612 121.223 0.021 0.000 2.307 172 L HA 0.413 4.754 4.340 0.002 0.000 0.282 172 L C 0.116 176.880 176.870 -0.176 0.000 1.051 172 L CA -0.460 54.296 54.840 -0.140 0.000 0.804 172 L CB 1.062 43.019 42.059 -0.171 0.000 1.197 172 L HN 0.528 nan 8.230 nan 0.000 0.431 173 H N 3.433 122.217 119.070 -0.475 0.000 2.505 173 H HA 0.389 4.946 4.556 0.002 0.000 0.338 173 H C -1.665 173.317 175.328 -0.577 0.000 1.057 173 H CA -0.602 55.234 56.048 -0.352 0.000 1.202 173 H CB 1.290 30.892 29.762 -0.266 0.000 1.466 173 H HN 0.370 nan 8.280 nan 0.000 0.499 174 F N 4.487 124.298 119.950 -0.231 0.000 2.382 174 F HA 0.188 4.716 4.527 0.002 0.000 0.361 174 F C 0.313 176.143 175.800 0.050 0.000 1.109 174 F CA -0.605 57.377 58.000 -0.029 0.000 1.031 174 F CB 0.825 39.756 39.000 -0.115 0.000 1.234 174 F HN 0.545 nan 8.300 nan 0.000 0.445 175 H N 3.807 122.946 119.070 0.116 0.000 2.623 175 H HA 0.213 4.771 4.556 0.002 0.000 0.299 175 H C -1.296 174.137 175.328 0.175 0.000 1.052 175 H CA -0.854 55.202 56.048 0.014 0.000 1.231 175 H CB 0.649 30.381 29.762 -0.051 0.000 1.389 175 H HN 0.615 nan 8.280 nan 0.000 0.469 176 Y N 4.665 125.007 120.300 0.071 0.000 2.404 176 Y HA 0.032 4.583 4.550 0.002 0.000 0.344 176 Y C 1.014 176.855 175.900 -0.099 0.000 0.995 176 Y CA 0.042 58.015 58.100 -0.211 0.000 1.201 176 Y CB 1.031 39.162 38.460 -0.548 0.000 1.151 176 Y HN 0.706 nan 8.280 nan 0.000 0.517 177 T N -1.387 113.202 114.554 0.058 0.000 3.085 177 T HA 0.058 4.409 4.350 0.002 0.000 0.264 177 T C 0.652 175.459 174.700 0.178 0.000 1.019 177 T CA 0.488 62.584 62.100 -0.007 0.000 0.910 177 T CB -0.323 68.415 68.868 -0.215 0.000 1.059 177 T HN 0.612 nan 8.240 nan 0.000 0.542 178 T N -2.268 112.510 114.554 0.373 0.000 3.339 178 T HA 0.272 4.623 4.350 0.002 0.000 0.292 178 T C -0.688 174.238 174.700 0.377 0.000 1.012 178 T CA -0.725 61.557 62.100 0.303 0.000 0.937 178 T CB -0.323 68.691 68.868 0.243 0.000 1.164 178 T HN 0.367 nan 8.240 nan 0.000 0.509 179 W N 4.513 125.889 121.300 0.125 0.000 2.282 179 W HA 0.502 5.164 4.660 0.002 0.000 0.322 179 W C -3.009 173.429 176.519 -0.134 0.000 1.011 179 W CA -3.533 53.715 57.345 -0.161 0.000 1.392 179 W CB 1.201 30.321 29.460 -0.566 0.000 1.215 179 W HN 0.053 nan 8.180 nan 0.000 0.394 180 P HA -0.021 nan 4.420 nan 0.000 0.271 180 P C -0.068 177.228 177.300 -0.007 0.000 1.216 180 P CA 0.116 63.281 63.100 0.108 0.000 0.776 180 P CB 0.888 32.645 31.700 0.095 0.000 0.881 181 D N 1.907 122.236 120.400 -0.118 0.000 2.506 181 D HA -0.076 4.565 4.640 0.002 0.000 0.234 181 D C 0.356 176.544 176.300 -0.186 0.000 1.143 181 D CA 0.304 54.112 54.000 -0.321 0.000 0.871 181 D CB -0.244 40.360 40.800 -0.327 0.000 1.190 181 D HN 0.272 nan 8.370 nan 0.000 0.459 182 F N -0.519 119.385 119.950 -0.077 0.000 3.048 182 F HA -0.198 4.330 4.527 0.002 0.000 0.287 182 F C 1.083 176.872 175.800 -0.018 0.000 0.796 182 F CA 1.116 59.085 58.000 -0.052 0.000 1.111 182 F CB -1.722 37.251 39.000 -0.046 0.000 1.320 182 F HN 0.349 nan 8.300 nan 0.000 0.430 183 G N -0.893 107.984 108.800 0.127 0.000 3.075 183 G HA2 0.753 4.714 3.960 0.002 0.000 0.253 183 G HA3 0.753 4.714 3.960 0.002 0.000 0.253 183 G C -0.644 174.379 174.900 0.204 0.000 1.353 183 G CA -0.094 45.087 45.100 0.134 0.000 1.051 183 G HN 0.684 nan 8.290 nan 0.000 0.553 184 V N -2.865 117.010 119.914 -0.066 0.000 2.960 184 V HA 0.783 4.904 4.120 0.002 0.000 0.315 184 V C -2.689 172.774 176.094 -1.052 0.000 1.087 184 V CA -2.532 59.423 62.300 -0.576 0.000 0.982 184 V CB 1.686 33.168 31.823 -0.569 0.000 1.039 184 V HN 0.551 nan 8.190 nan 0.000 0.437 185 P HA 0.182 nan 4.420 nan 0.000 0.270 185 P C 0.450 177.395 177.300 -0.592 0.000 1.227 185 P CA 0.100 62.451 63.100 -1.248 0.000 0.788 185 P CB 0.455 31.348 31.700 -1.346 0.000 0.926 186 E N -0.389 119.636 120.200 -0.291 0.000 2.150 186 E HA -0.049 4.302 4.350 0.002 0.000 0.193 186 E C 0.365 176.910 176.600 -0.092 0.000 0.985 186 E CA 0.967 57.272 56.400 -0.157 0.000 0.814 186 E CB -0.015 29.613 29.700 -0.121 0.000 0.752 186 E HN 0.560 nan 8.360 nan 0.000 0.466 187 S N -1.982 113.681 115.700 -0.062 0.000 2.588 187 S HA 0.228 4.699 4.470 0.002 0.000 0.269 187 S C -2.620 172.062 174.600 0.136 0.000 1.157 187 S CA -1.356 56.866 58.200 0.037 0.000 0.824 187 S CB 1.703 64.888 63.200 -0.025 0.000 1.126 187 S HN -0.313 nan 8.310 nan 0.000 0.464 188 P HA -0.044 nan 4.420 nan 0.000 0.216 188 P C 1.588 178.780 177.300 -0.180 0.000 1.150 188 P CA 2.193 65.230 63.100 -0.104 0.000 0.843 188 P CB -0.235 31.266 31.700 -0.331 0.000 0.787 189 A N 0.147 122.848 122.820 -0.197 0.000 1.902 189 A HA -0.184 4.137 4.320 0.002 0.000 0.217 189 A C 2.377 179.873 177.584 -0.147 0.000 1.181 189 A CA 2.417 54.297 52.037 -0.262 0.000 0.623 189 A CB -1.563 17.421 19.000 -0.027 0.000 0.818 189 A HN 0.356 nan 8.150 nan 0.000 0.443 190 S N -1.332 114.310 115.700 -0.097 0.000 2.428 190 S HA -0.092 4.379 4.470 0.002 0.000 0.230 190 S C 1.786 176.452 174.600 0.109 0.000 1.014 190 S CA 1.134 59.260 58.200 -0.123 0.000 0.957 190 S CB -0.673 62.208 63.200 -0.531 0.000 0.784 190 S HN 0.558 nan 8.310 nan 0.000 0.499 191 F N 2.468 122.438 119.950 0.034 0.000 2.113 191 F HA 0.157 4.685 4.527 0.002 0.000 0.297 191 F C 1.871 177.761 175.800 0.151 0.000 1.103 191 F CA 1.072 59.173 58.000 0.168 0.000 1.248 191 F CB -0.382 38.649 39.000 0.052 0.000 0.999 191 F HN 0.121 nan 8.300 nan 0.000 0.475 192 L N 0.382 121.446 121.223 -0.266 0.000 2.046 192 L HA -0.238 4.103 4.340 0.002 0.000 0.208 192 L C 2.271 178.969 176.870 -0.286 0.000 1.077 192 L CA 1.749 56.262 54.840 -0.545 0.000 0.747 192 L CB -0.935 40.303 42.059 -1.368 0.000 0.896 192 L HN 0.285 nan 8.230 nan 0.000 0.432 193 N N 0.292 118.922 118.700 -0.116 0.000 2.069 193 N HA -0.298 4.443 4.740 0.002 0.000 0.191 193 N C 1.813 177.334 175.510 0.018 0.000 1.031 193 N CA 1.608 54.719 53.050 0.103 0.000 0.852 193 N CB -0.278 38.334 38.487 0.209 0.000 1.018 193 N HN 0.247 nan 8.380 nan 0.000 0.423 194 F N 0.316 120.165 119.950 -0.169 0.000 2.102 194 F HA -0.082 4.446 4.527 0.002 0.000 0.298 194 F C 1.992 177.658 175.800 -0.222 0.000 1.105 194 F CA 0.937 58.729 58.000 -0.347 0.000 1.239 194 F CB -0.533 38.364 39.000 -0.172 0.000 0.991 194 F HN 0.175 nan 8.300 nan 0.000 0.474 195 L N -0.207 120.917 121.223 -0.165 0.000 2.042 195 L HA -0.201 4.140 4.340 0.002 0.000 0.210 195 L C 1.989 178.707 176.870 -0.253 0.000 1.076 195 L CA 1.939 56.636 54.840 -0.238 0.000 0.749 195 L CB -1.324 40.483 42.059 -0.419 0.000 0.893 195 L HN 0.130 nan 8.230 nan 0.000 0.432 196 F N -0.206 119.561 119.950 -0.304 0.000 2.234 196 F HA -0.101 4.428 4.527 0.002 0.000 0.299 196 F C 2.416 178.065 175.800 -0.251 0.000 1.087 196 F CA 0.837 58.694 58.000 -0.237 0.000 1.340 196 F CB -0.740 38.165 39.000 -0.158 0.000 1.031 196 F HN 0.025 nan 8.300 nan 0.000 0.500 197 K N 0.548 120.840 120.400 -0.181 0.000 2.020 197 K HA -0.163 4.158 4.320 0.002 0.000 0.212 197 K C 2.220 178.560 176.600 -0.433 0.000 1.050 197 K CA 1.479 57.612 56.287 -0.257 0.000 0.929 197 K CB -0.906 31.380 32.500 -0.357 0.000 0.714 197 K HN 0.138 nan 8.250 nan 0.000 0.443 198 V N 1.027 120.478 119.914 -0.771 0.000 2.287 198 V HA -0.257 3.864 4.120 0.002 0.000 0.248 198 V C 2.534 178.310 176.094 -0.529 0.000 1.053 198 V CA 1.850 63.531 62.300 -1.032 0.000 1.027 198 V CB -0.467 30.823 31.823 -0.889 0.000 0.646 198 V HN 0.322 nan 8.190 nan 0.000 0.447 199 R N -0.221 120.029 120.500 -0.416 0.000 2.081 199 R HA -0.161 4.180 4.340 0.002 0.000 0.235 199 R C 2.346 178.517 176.300 -0.216 0.000 1.131 199 R CA 1.717 57.620 56.100 -0.329 0.000 0.960 199 R CB -0.293 29.710 30.300 -0.496 0.000 0.856 199 R HN 0.606 nan 8.270 nan 0.000 0.436 200 E N 0.185 120.269 120.200 -0.193 0.000 2.204 200 E HA -0.124 4.227 4.350 0.002 0.000 0.194 200 E C 1.774 178.352 176.600 -0.036 0.000 0.989 200 E CA 1.234 57.583 56.400 -0.085 0.000 0.824 200 E CB 0.049 29.722 29.700 -0.045 0.000 0.756 200 E HN 0.311 nan 8.360 nan 0.000 0.477 201 S N -0.563 115.108 115.700 -0.048 0.000 2.537 201 S HA -0.032 4.439 4.470 0.002 0.000 0.240 201 S C 1.698 176.330 174.600 0.053 0.000 0.981 201 S CA 0.810 59.041 58.200 0.052 0.000 0.948 201 S CB -0.107 63.203 63.200 0.184 0.000 0.759 201 S HN 0.403 nan 8.310 nan 0.000 0.531 202 G N 0.432 109.243 108.800 0.018 0.000 2.234 202 G HA2 -0.330 3.631 3.960 0.002 0.000 0.260 202 G HA3 -0.330 3.631 3.960 0.002 0.000 0.260 202 G C 1.026 175.996 174.900 0.118 0.000 0.987 202 G CA 0.485 45.631 45.100 0.076 0.000 0.625 202 G HN 0.725 nan 8.290 nan 0.000 0.532 203 S N 0.078 115.800 115.700 0.037 0.000 2.507 203 S HA 0.113 4.584 4.470 0.002 0.000 0.235 203 S C 1.824 176.458 174.600 0.056 0.000 0.988 203 S CA 1.181 59.395 58.200 0.023 0.000 0.944 203 S CB -0.108 63.117 63.200 0.042 0.000 0.762 203 S HN 0.554 nan 8.310 nan 0.000 0.526 204 L N 0.941 122.176 121.223 0.019 0.000 2.667 204 L HA 0.259 4.600 4.340 0.002 0.000 0.232 204 L C 0.908 177.769 176.870 -0.016 0.000 1.138 204 L CA -0.272 54.556 54.840 -0.020 0.000 0.921 204 L CB -0.106 41.909 42.059 -0.072 0.000 1.180 204 L HN 0.104 nan 8.230 nan 0.000 0.487 205 S N 1.874 117.611 115.700 0.062 0.000 2.537 205 S HA 0.128 4.599 4.470 0.002 0.000 0.286 205 S C -1.177 173.381 174.600 -0.071 0.000 1.299 205 S CA -1.066 57.126 58.200 -0.012 0.000 1.067 205 S CB 0.782 63.975 63.200 -0.011 0.000 0.864 205 S HN 0.054 nan 8.310 nan 0.000 0.494 206 P HA -0.048 nan 4.420 nan 0.000 0.239 206 P C 0.837 178.054 177.300 -0.138 0.000 1.184 206 P CA 0.514 63.551 63.100 -0.105 0.000 0.760 206 P CB -0.135 31.509 31.700 -0.093 0.000 0.884 207 E N -0.958 119.102 120.200 -0.234 0.000 2.511 207 E HA -0.099 4.252 4.350 0.002 0.000 0.196 207 E C 0.002 176.390 176.600 -0.353 0.000 1.066 207 E CA 0.337 56.559 56.400 -0.297 0.000 0.871 207 E CB -0.379 29.105 29.700 -0.359 0.000 0.863 207 E HN 0.336 nan 8.360 nan 0.000 0.520 208 H N 0.140 119.175 119.070 -0.058 0.000 2.651 208 H HA 0.457 5.014 4.556 0.002 0.000 0.353 208 H C 0.590 175.874 175.328 -0.073 0.000 1.178 208 H CA -0.180 55.831 56.048 -0.063 0.000 1.224 208 H CB 1.311 31.044 29.762 -0.049 0.000 1.702 208 H HN 0.131 nan 8.280 nan 0.000 0.550 209 G N 0.735 109.577 108.800 0.071 0.000 2.712 209 G HA2 0.126 4.087 3.960 0.002 0.000 0.258 209 G HA3 0.126 4.087 3.960 0.002 0.000 0.258 209 G C -2.305 172.588 174.900 -0.011 0.000 1.241 209 G CA -0.798 44.298 45.100 -0.007 0.000 0.923 209 G HN 0.342 nan 8.290 nan 0.000 0.548 210 P HA 0.099 nan 4.420 nan 0.000 0.265 210 P C 0.364 177.648 177.300 -0.026 0.000 1.193 210 P CA -0.368 62.693 63.100 -0.064 0.000 0.765 210 P CB 0.845 32.503 31.700 -0.071 0.000 0.823 211 V N 4.763 124.678 119.914 0.001 0.000 2.788 211 V HA -0.034 4.087 4.120 0.002 0.000 0.307 211 V C -0.010 176.128 176.094 0.074 0.000 1.069 211 V CA 0.194 62.528 62.300 0.057 0.000 1.173 211 V CB 0.636 32.526 31.823 0.111 0.000 0.925 211 V HN 0.181 nan 8.190 nan 0.000 0.492 212 V N 7.356 127.296 119.914 0.045 0.000 2.432 212 V HA 0.354 4.475 4.120 0.002 0.000 0.275 212 V C -0.018 176.123 176.094 0.078 0.000 1.043 212 V CA -0.261 62.055 62.300 0.025 0.000 0.925 212 V CB 1.419 33.192 31.823 -0.084 0.000 0.985 212 V HN 0.667 nan 8.190 nan 0.000 0.466 213 V N 5.785 125.738 119.914 0.065 0.000 2.495 213 V HA 0.628 4.749 4.120 0.002 0.000 0.298 213 V C -0.469 175.629 176.094 0.008 0.000 1.031 213 V CA -0.585 61.698 62.300 -0.028 0.000 0.871 213 V CB 1.570 33.363 31.823 -0.049 0.000 0.988 213 V HN 1.171 nan 8.190 nan 0.000 0.432 214 H N 2.240 121.250 119.070 -0.100 0.000 3.016 214 H HA 0.850 5.407 4.556 0.002 0.000 0.362 214 H C -0.297 174.936 175.328 -0.159 0.000 1.233 214 H CA -0.454 55.532 56.048 -0.102 0.000 1.124 214 H CB 1.484 31.204 29.762 -0.070 0.000 1.850 214 H HN 0.763 nan 8.280 nan 0.000 0.549 215 C N -0.063 119.176 119.300 -0.102 0.000 4.146 215 C HA 0.626 5.088 4.460 0.002 0.000 0.278 215 C C 2.000 177.031 174.990 0.068 0.000 3.879 215 C CA 0.080 58.996 59.018 -0.170 0.000 1.763 215 C CB 0.929 28.467 27.740 -0.336 0.000 4.540 215 C HN 0.873 nan 8.230 nan 0.000 0.520 216 S N 0.220 115.910 115.700 -0.017 0.000 2.362 216 S HA 0.087 4.558 4.470 0.002 0.000 0.221 216 S C 1.766 176.491 174.600 0.209 0.000 1.032 216 S CA 1.662 59.922 58.200 0.099 0.000 0.973 216 S CB -0.654 62.601 63.200 0.092 0.000 0.849 216 S HN 1.089 nan 8.310 nan 0.000 0.465 217 A N -0.671 122.239 122.820 0.149 0.000 2.169 217 A HA 0.550 4.871 4.320 0.002 0.000 0.210 217 A C 1.540 179.172 177.584 0.080 0.000 1.168 217 A CA 0.819 52.987 52.037 0.219 0.000 0.813 217 A CB -0.559 18.460 19.000 0.031 0.000 0.861 217 A HN 1.340 nan 8.150 nan 0.000 0.481 218 G N -0.186 108.621 108.800 0.013 0.000 2.149 218 G HA2 -0.274 3.687 3.960 0.002 0.000 0.235 218 G HA3 -0.274 3.687 3.960 0.002 0.000 0.235 218 G C 0.646 175.528 174.900 -0.030 0.000 1.018 218 G CA 0.909 46.007 45.100 -0.003 0.000 0.728 218 G HN 1.349 nan 8.290 nan 0.000 0.508 219 I N -5.080 115.457 120.570 -0.054 0.000 4.317 219 I HA 0.456 4.627 4.170 0.002 0.000 0.289 219 I C 1.927 178.022 176.117 -0.036 0.000 1.164 219 I CA 0.864 62.147 61.300 -0.027 0.000 1.312 219 I CB -0.449 37.552 38.000 0.003 0.000 1.569 219 I HN 0.058 nan 8.210 nan 0.000 0.450 220 G N 1.810 110.556 108.800 -0.090 0.000 2.551 220 G HA2 -0.030 3.931 3.960 0.002 0.000 0.214 220 G HA3 -0.030 3.931 3.960 0.002 0.000 0.214 220 G C 1.621 176.417 174.900 -0.173 0.000 1.250 220 G CA 0.718 45.765 45.100 -0.088 0.000 0.825 220 G HN 0.230 nan 8.290 nan 0.000 0.549 221 R N 0.450 120.703 120.500 -0.412 0.000 2.083 221 R HA -0.050 4.291 4.340 0.002 0.000 0.237 221 R C 3.011 179.040 176.300 -0.452 0.000 1.137 221 R CA 1.626 57.265 56.100 -0.770 0.000 0.951 221 R CB -0.479 28.960 30.300 -1.434 0.000 0.851 221 R HN 0.304 nan 8.270 nan 0.000 0.434 222 S N 0.080 115.601 115.700 -0.299 0.000 2.382 222 S HA -0.108 4.364 4.470 0.002 0.000 0.228 222 S C 2.070 176.667 174.600 -0.005 0.000 1.027 222 S CA 1.254 59.375 58.200 -0.131 0.000 0.991 222 S CB -0.500 62.632 63.200 -0.112 0.000 0.823 222 S HN 0.635 nan 8.310 nan 0.000 0.469 223 G N 1.565 110.358 108.800 -0.013 0.000 2.446 223 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 223 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 223 G C 1.462 176.412 174.900 0.083 0.000 1.168 223 G CA 1.608 46.731 45.100 0.037 0.000 0.771 223 G HN 0.501 nan 8.290 nan 0.000 0.551 224 T N 0.649 115.274 114.554 0.118 0.000 2.746 224 T HA -0.126 4.225 4.350 0.002 0.000 0.267 224 T C 1.936 176.780 174.700 0.240 0.000 1.039 224 T CA 1.177 63.389 62.100 0.187 0.000 1.142 224 T CB -0.311 68.741 68.868 0.308 0.000 0.866 224 T HN 0.264 nan 8.240 nan 0.000 0.444 225 F N 1.391 121.491 119.950 0.250 0.000 2.095 225 F HA -0.183 4.345 4.527 0.002 0.000 0.298 225 F C 2.437 178.350 175.800 0.189 0.000 1.104 225 F CA 1.009 59.258 58.000 0.415 0.000 1.232 225 F CB -0.629 38.585 39.000 0.358 0.000 0.987 225 F HN 0.158 nan 8.300 nan 0.000 0.475 226 C N 0.057 119.431 119.300 0.123 0.000 2.440 226 C HA -0.102 4.359 4.460 0.002 0.000 0.278 226 C C 2.627 177.525 174.990 -0.153 0.000 1.295 226 C CA 0.723 59.572 59.018 -0.283 0.000 1.738 226 C CB -1.421 25.956 27.740 -0.604 0.000 1.987 226 C HN 0.646 nan 8.230 nan 0.000 0.492 227 L N 2.135 123.338 121.223 -0.032 0.000 2.017 227 L HA -0.053 4.289 4.340 0.002 0.000 0.208 227 L C 2.601 179.470 176.870 -0.002 0.000 1.073 227 L CA 2.416 57.261 54.840 0.008 0.000 0.745 227 L CB -1.027 41.058 42.059 0.044 0.000 0.894 227 L HN 0.265 nan 8.230 nan 0.000 0.432 228 A N -0.770 122.043 122.820 -0.011 0.000 1.908 228 A HA -0.302 4.019 4.320 0.002 0.000 0.218 228 A C 2.100 179.694 177.584 0.016 0.000 1.181 228 A CA 1.989 54.025 52.037 -0.001 0.000 0.627 228 A CB -1.112 17.895 19.000 0.013 0.000 0.818 228 A HN 0.605 nan 8.150 nan 0.000 0.445 229 D N -1.173 119.199 120.400 -0.048 0.000 2.104 229 D HA -0.118 4.524 4.640 0.002 0.000 0.194 229 D C 1.947 178.275 176.300 0.047 0.000 0.994 229 D CA 2.060 56.027 54.000 -0.056 0.000 0.830 229 D CB -0.199 40.512 40.800 -0.150 0.000 0.959 229 D HN 0.348 nan 8.370 nan 0.000 0.452 230 T N -1.023 113.588 114.554 0.096 0.000 2.777 230 T HA -0.130 4.221 4.350 0.002 0.000 0.266 230 T C 2.204 176.948 174.700 0.072 0.000 1.040 230 T CA 1.178 63.352 62.100 0.124 0.000 1.141 230 T CB -0.617 68.352 68.868 0.168 0.000 0.868 230 T HN 0.291 nan 8.240 nan 0.000 0.444 231 C N 1.080 120.408 119.300 0.046 0.000 2.413 231 C HA 0.027 4.488 4.460 0.002 0.000 0.277 231 C C 2.665 177.679 174.990 0.040 0.000 1.265 231 C CA 0.469 59.502 59.018 0.027 0.000 1.752 231 C CB -1.396 26.334 27.740 -0.016 0.000 1.998 231 C HN 0.513 nan 8.230 nan 0.000 0.489 232 L N -0.296 120.961 121.223 0.057 0.000 2.109 232 L HA -0.097 4.244 4.340 0.002 0.000 0.207 232 L C 2.491 179.413 176.870 0.087 0.000 1.086 232 L CA 0.762 55.660 54.840 0.096 0.000 0.760 232 L CB -0.558 41.593 42.059 0.154 0.000 0.910 232 L HN 0.289 nan 8.230 nan 0.000 0.437 233 L N -0.273 120.984 121.223 0.058 0.000 2.056 233 L HA -0.155 4.186 4.340 0.002 0.000 0.207 233 L C 2.285 179.180 176.870 0.042 0.000 1.078 233 L CA 1.608 56.472 54.840 0.041 0.000 0.749 233 L CB -0.359 41.713 42.059 0.022 0.000 0.901 233 L HN 0.082 nan 8.230 nan 0.000 0.433 234 L N -0.932 120.318 121.223 0.044 0.000 2.042 234 L HA -0.273 4.068 4.340 0.002 0.000 0.210 234 L C 2.662 179.556 176.870 0.040 0.000 1.076 234 L CA 2.140 57.003 54.840 0.040 0.000 0.749 234 L CB -0.521 41.563 42.059 0.042 0.000 0.893 234 L HN 0.480 nan 8.230 nan 0.000 0.432 235 M N -0.928 118.700 119.600 0.046 0.000 2.229 235 M HA -0.193 4.288 4.480 0.002 0.000 0.264 235 M C 1.705 178.036 176.300 0.051 0.000 1.063 235 M CA 1.878 57.206 55.300 0.047 0.000 1.114 235 M CB -0.257 32.374 32.600 0.052 0.000 1.387 235 M HN 0.066 nan 8.290 nan 0.000 0.420 236 D N 0.899 121.336 120.400 0.063 0.000 2.117 236 D HA -0.175 4.466 4.640 0.002 0.000 0.198 236 D C 1.945 178.267 176.300 0.037 0.000 0.982 236 D CA 1.408 55.446 54.000 0.062 0.000 0.828 236 D CB -0.080 40.768 40.800 0.080 0.000 0.967 236 D HN 0.491 nan 8.370 nan 0.000 0.464 237 K N 0.052 120.470 120.400 0.031 0.000 2.097 237 K HA -0.118 4.203 4.320 0.002 0.000 0.206 237 K C 1.925 178.536 176.600 0.018 0.000 1.049 237 K CA 1.217 57.516 56.287 0.020 0.000 0.933 237 K CB 0.097 32.607 32.500 0.017 0.000 0.717 237 K HN 0.152 nan 8.250 nan 0.000 0.442 238 R N -0.561 119.953 120.500 0.022 0.000 2.334 238 R HA 0.159 4.500 4.340 0.002 0.000 0.212 238 R C -0.061 176.249 176.300 0.017 0.000 0.897 238 R CA -0.222 55.889 56.100 0.018 0.000 1.056 238 R CB 0.234 30.546 30.300 0.020 0.000 1.046 238 R HN -0.128 nan 8.270 nan 0.000 0.513 239 K N 1.903 122.315 120.400 0.020 0.000 3.078 239 K HA -0.180 4.141 4.320 0.002 0.000 0.261 239 K C -0.698 175.913 176.600 0.017 0.000 0.947 239 K CA 1.251 57.549 56.287 0.017 0.000 0.702 239 K CB -1.420 31.084 32.500 0.007 0.000 1.318 239 K HN 0.455 nan 8.250 nan 0.000 0.473 240 D N -0.613 119.801 120.400 0.022 0.000 2.378 240 D HA 0.264 4.905 4.640 0.002 0.000 0.265 240 D C -1.867 174.448 176.300 0.025 0.000 1.229 240 D CA -2.208 51.805 54.000 0.021 0.000 0.914 240 D CB 1.274 42.086 40.800 0.019 0.000 1.140 240 D HN -0.151 nan 8.370 nan 0.000 0.516 241 P HA -0.062 nan 4.420 nan 0.000 0.219 241 P C 1.118 178.434 177.300 0.026 0.000 1.146 241 P CA 0.706 63.823 63.100 0.028 0.000 0.808 241 P CB 0.408 32.126 31.700 0.030 0.000 0.779 242 S N -0.877 114.839 115.700 0.028 0.000 2.562 242 S HA -0.033 4.438 4.470 0.002 0.000 0.221 242 S C 1.724 176.342 174.600 0.030 0.000 0.975 242 S CA 0.940 59.158 58.200 0.031 0.000 0.918 242 S CB -0.713 62.505 63.200 0.030 0.000 0.772 242 S HN 0.298 nan 8.310 nan 0.000 0.531 243 S N 0.342 116.058 115.700 0.027 0.000 2.562 243 S HA 0.132 4.603 4.470 0.002 0.000 0.221 243 S C 0.513 175.129 174.600 0.027 0.000 0.975 243 S CA -0.236 57.980 58.200 0.027 0.000 0.918 243 S CB -0.190 63.026 63.200 0.025 0.000 0.772 243 S HN 0.136 nan 8.310 nan 0.000 0.531 244 V N 3.073 123.000 119.914 0.023 0.000 2.432 244 V HA 0.372 4.493 4.120 0.002 0.000 0.275 244 V C -0.369 175.731 176.094 0.010 0.000 1.043 244 V CA -0.585 61.724 62.300 0.016 0.000 0.925 244 V CB 1.268 33.094 31.823 0.005 0.000 0.985 244 V HN 0.329 nan 8.190 nan 0.000 0.466 245 D N 4.627 125.038 120.400 0.018 0.000 2.472 245 D HA 0.335 4.976 4.640 0.002 0.000 0.234 245 D C 0.988 177.296 176.300 0.013 0.000 1.088 245 D CA -0.359 53.656 54.000 0.026 0.000 0.882 245 D CB 1.123 41.950 40.800 0.045 0.000 1.037 245 D HN 0.407 nan 8.370 nan 0.000 0.520 246 I N 2.714 123.252 120.570 -0.054 0.000 2.194 246 I HA -0.316 3.855 4.170 0.002 0.000 0.246 246 I C 2.112 178.251 176.117 0.036 0.000 1.093 246 I CA 1.129 62.371 61.300 -0.096 0.000 1.355 246 I CB 0.041 37.794 38.000 -0.411 0.000 1.046 246 I HN 0.304 nan 8.210 nan 0.000 0.413 247 K N 0.582 121.046 120.400 0.107 0.000 2.097 247 K HA -0.189 4.132 4.320 0.002 0.000 0.205 247 K C 2.152 178.826 176.600 0.123 0.000 1.050 247 K CA 1.058 57.442 56.287 0.162 0.000 0.938 247 K CB -0.125 32.489 32.500 0.189 0.000 0.718 247 K HN 0.204 nan 8.250 nan 0.000 0.442 248 K N 1.150 121.609 120.400 0.097 0.000 2.103 248 K HA -0.085 4.236 4.320 0.002 0.000 0.204 248 K C 1.904 178.563 176.600 0.099 0.000 1.052 248 K CA 0.739 57.080 56.287 0.089 0.000 0.945 248 K CB 0.146 32.690 32.500 0.073 0.000 0.722 248 K HN -0.105 nan 8.250 nan 0.000 0.443 249 V N 1.634 121.602 119.914 0.091 0.000 2.287 249 V HA -0.261 3.861 4.120 0.002 0.000 0.248 249 V C 2.257 178.429 176.094 0.130 0.000 1.053 249 V CA 1.613 63.974 62.300 0.103 0.000 1.027 249 V CB -0.515 31.354 31.823 0.076 0.000 0.646 249 V HN 0.363 nan 8.190 nan 0.000 0.447 250 L N -0.412 120.887 121.223 0.126 0.000 2.046 250 L HA -0.131 4.210 4.340 0.002 0.000 0.208 250 L C 2.167 179.135 176.870 0.163 0.000 1.077 250 L CA 1.816 56.747 54.840 0.151 0.000 0.747 250 L CB -0.545 41.613 42.059 0.166 0.000 0.896 250 L HN 0.208 nan 8.230 nan 0.000 0.432 251 L N -0.799 120.510 121.223 0.144 0.000 2.141 251 L HA -0.201 4.140 4.340 0.002 0.000 0.209 251 L C 2.166 179.128 176.870 0.152 0.000 1.094 251 L CA 1.505 56.425 54.840 0.132 0.000 0.763 251 L CB -0.525 41.593 42.059 0.099 0.000 0.908 251 L HN 0.346 nan 8.230 nan 0.000 0.437 252 D N -0.296 120.204 120.400 0.168 0.000 2.144 252 D HA -0.181 4.460 4.640 0.002 0.000 0.200 252 D C 2.371 178.876 176.300 0.340 0.000 0.978 252 D CA 1.060 55.188 54.000 0.213 0.000 0.833 252 D CB 0.120 41.044 40.800 0.208 0.000 0.961 252 D HN 0.146 nan 8.370 nan 0.000 0.470 253 M N -0.009 119.789 119.600 0.330 0.000 2.159 253 M HA -0.098 4.384 4.480 0.002 0.000 0.263 253 M C 1.837 178.388 176.300 0.418 0.000 1.063 253 M CA 1.141 56.690 55.300 0.416 0.000 1.110 253 M CB -0.187 32.563 32.600 0.250 0.000 1.374 253 M HN 0.058 nan 8.290 nan 0.000 0.411 254 R N 0.616 121.292 120.500 0.294 0.000 2.328 254 R HA -0.059 4.282 4.340 0.002 0.000 0.207 254 R C 1.556 178.091 176.300 0.392 0.000 1.056 254 R CA 0.650 56.929 56.100 0.298 0.000 1.016 254 R CB -0.498 29.935 30.300 0.222 0.000 0.872 254 R HN 0.499 nan 8.270 nan 0.000 0.471 255 K N 0.098 120.650 120.400 0.254 0.000 2.211 255 K HA -0.062 4.259 4.320 0.002 0.000 0.203 255 K C 1.079 177.789 176.600 0.184 0.000 1.050 255 K CA 1.203 57.577 56.287 0.145 0.000 0.945 255 K CB 0.012 32.316 32.500 -0.327 0.000 0.732 255 K HN 0.145 nan 8.250 nan 0.000 0.451 256 F N -0.179 120.056 119.950 0.475 0.000 2.694 256 F HA 0.232 4.759 4.527 0.001 0.000 0.292 256 F C 0.752 176.650 175.800 0.164 0.000 1.121 256 F CA -0.339 57.861 58.000 0.333 0.000 1.352 256 F CB 0.615 39.728 39.000 0.188 0.000 1.107 256 F HN -0.205 nan 8.300 nan 0.000 0.597 257 R N 0.991 121.649 120.500 0.263 0.000 2.643 257 R HA 0.440 4.781 4.340 0.002 0.000 0.269 257 R C -0.685 175.511 176.300 -0.174 0.000 1.037 257 R CA -0.828 55.141 56.100 -0.218 0.000 0.894 257 R CB 1.550 31.809 30.300 -0.069 0.000 1.238 257 R HN 0.101 nan 8.270 nan 0.000 0.459 258 M N 1.750 121.074 119.600 -0.459 0.000 2.232 258 M HA 0.361 4.842 4.480 0.002 0.000 0.321 258 M C 0.809 177.117 176.300 0.012 0.000 1.101 258 M CA 1.340 56.597 55.300 -0.072 0.000 1.181 258 M CB 0.634 33.179 32.600 -0.091 0.000 1.432 258 M HN 0.839 nan 8.290 nan 0.000 0.457 259 G N 1.762 110.611 108.800 0.081 0.000 2.159 259 G HA2 -0.212 3.749 3.960 0.002 0.000 0.256 259 G HA3 -0.212 3.749 3.960 0.002 0.000 0.256 259 G C -0.089 174.880 174.900 0.116 0.000 0.977 259 G CA 0.134 45.289 45.100 0.091 0.000 0.652 259 G HN 0.770 nan 8.290 nan 0.000 0.531 260 L N 1.035 122.328 121.223 0.117 0.000 2.534 260 L HA 0.396 4.738 4.340 0.002 0.000 0.271 260 L C 1.315 178.288 176.870 0.171 0.000 1.178 260 L CA 0.071 54.982 54.840 0.117 0.000 0.907 260 L CB 0.057 42.186 42.059 0.117 0.000 1.164 260 L HN 0.342 nan 8.230 nan 0.000 0.482 261 I N 3.118 123.773 120.570 0.142 0.000 8.102 261 I HA -0.239 3.932 4.170 0.002 0.000 0.126 261 I C 0.587 176.842 176.117 0.229 0.000 1.850 261 I CA 0.118 61.513 61.300 0.159 0.000 2.038 261 I CB -0.314 37.801 38.000 0.192 0.000 3.769 261 I HN 0.827 nan 8.210 nan 0.000 0.169 262 Q N 2.960 122.844 119.800 0.140 0.000 2.384 262 Q HA 0.141 4.483 4.340 0.002 0.000 0.207 262 Q C 0.825 176.892 176.000 0.111 0.000 0.904 262 Q CA 1.352 57.288 55.803 0.221 0.000 0.933 262 Q CB 1.056 29.960 28.738 0.278 0.000 1.077 262 Q HN 0.886 nan 8.270 nan 0.000 0.522 263 T N -5.588 108.838 114.554 -0.214 0.000 2.843 263 T HA 0.631 4.982 4.350 0.002 0.000 0.302 263 T C 0.543 174.697 174.700 -0.911 0.000 1.232 263 T CA -0.183 61.643 62.100 -0.456 0.000 1.009 263 T CB 1.425 70.205 68.868 -0.147 0.000 1.254 263 T HN -0.131 nan 8.240 nan 0.000 0.504 264 A N 0.249 122.656 122.820 -0.689 0.000 2.014 264 A HA 0.082 4.403 4.320 0.002 0.000 0.218 264 A C 1.821 179.245 177.584 -0.267 0.000 1.163 264 A CA 1.844 53.608 52.037 -0.455 0.000 0.652 264 A CB -1.088 17.914 19.000 0.004 0.000 0.808 264 A HN 0.929 nan 8.150 nan 0.000 0.449 265 D N -0.694 119.569 120.400 -0.228 0.000 2.183 265 D HA -0.099 4.542 4.640 0.002 0.000 0.203 265 D C 2.079 178.283 176.300 -0.160 0.000 0.969 265 D CA 1.072 54.943 54.000 -0.215 0.000 0.842 265 D CB -0.118 40.600 40.800 -0.138 0.000 0.957 265 D HN 0.545 nan 8.370 nan 0.000 0.484 266 Q N -0.538 119.188 119.800 -0.123 0.000 2.170 266 Q HA -0.113 4.228 4.340 0.002 0.000 0.203 266 Q C 2.015 178.021 176.000 0.010 0.000 0.976 266 Q CA 0.667 56.457 55.803 -0.022 0.000 0.858 266 Q CB -0.045 28.695 28.738 0.005 0.000 0.907 266 Q HN 0.288 nan 8.270 nan 0.000 0.433 267 L N 0.899 122.084 121.223 -0.063 0.000 2.017 267 L HA -0.205 4.136 4.340 0.002 0.000 0.208 267 L C 2.354 179.220 176.870 -0.006 0.000 1.073 267 L CA 1.812 56.703 54.840 0.084 0.000 0.745 267 L CB -0.419 41.778 42.059 0.230 0.000 0.894 267 L HN 0.051 nan 8.230 nan 0.000 0.432 268 R N -1.397 118.813 120.500 -0.484 0.000 2.096 268 R HA -0.285 4.056 4.340 0.002 0.000 0.240 268 R C 2.394 178.530 176.300 -0.274 0.000 1.139 268 R CA 2.300 57.794 56.100 -1.009 0.000 0.952 268 R CB -0.728 28.762 30.300 -1.349 0.000 0.854 268 R HN 0.438 nan 8.270 nan 0.000 0.436 269 F N 1.128 120.912 119.950 -0.277 0.000 2.120 269 F HA -0.249 4.279 4.527 0.002 0.000 0.300 269 F C 2.314 177.989 175.800 -0.208 0.000 1.095 269 F CA 2.110 59.964 58.000 -0.243 0.000 1.249 269 F CB -0.332 38.487 39.000 -0.300 0.000 0.995 269 F HN 0.006 nan 8.300 nan 0.000 0.480 270 S N -0.602 115.041 115.700 -0.096 0.000 2.370 270 S HA -0.240 4.231 4.470 0.002 0.000 0.226 270 S C 1.757 176.276 174.600 -0.136 0.000 1.033 270 S CA 1.533 59.651 58.200 -0.137 0.000 1.011 270 S CB -0.790 62.429 63.200 0.031 0.000 0.852 270 S HN 0.470 nan 8.310 nan 0.000 0.457 271 Y N 1.829 122.060 120.300 -0.115 0.000 2.165 271 Y HA -0.099 4.452 4.550 0.002 0.000 0.286 271 Y C 2.164 177.863 175.900 -0.334 0.000 1.155 271 Y CA 0.868 58.933 58.100 -0.057 0.000 1.164 271 Y CB -0.631 38.005 38.460 0.292 0.000 0.978 271 Y HN 0.168 nan 8.280 nan 0.000 0.513 272 L N -1.115 119.899 121.223 -0.348 0.000 2.012 272 L HA -0.287 4.054 4.340 0.002 0.000 0.210 272 L C 2.669 179.219 176.870 -0.533 0.000 1.073 272 L CA 1.254 55.750 54.840 -0.573 0.000 0.748 272 L CB -0.929 40.738 42.059 -0.653 0.000 0.891 272 L HN 0.236 nan 8.230 nan 0.000 0.431 273 A N -0.468 121.932 122.820 -0.699 0.000 1.902 273 A HA -0.139 4.182 4.320 0.002 0.000 0.217 273 A C 2.294 179.719 177.584 -0.264 0.000 1.181 273 A CA 1.806 53.531 52.037 -0.519 0.000 0.623 273 A CB -0.765 17.877 19.000 -0.596 0.000 0.818 273 A HN 0.210 nan 8.150 nan 0.000 0.443 274 V N 0.032 119.815 119.914 -0.217 0.000 2.453 274 V HA -0.214 3.907 4.120 0.002 0.000 0.247 274 V C 2.390 178.435 176.094 -0.081 0.000 1.048 274 V CA 1.759 63.993 62.300 -0.110 0.000 1.049 274 V CB -0.675 31.075 31.823 -0.122 0.000 0.672 274 V HN 0.551 nan 8.190 nan 0.000 0.457 275 I N 0.354 120.849 120.570 -0.126 0.000 2.163 275 I HA -0.258 3.913 4.170 0.002 0.000 0.243 275 I C 2.638 178.723 176.117 -0.053 0.000 1.085 275 I CA 1.935 63.181 61.300 -0.091 0.000 1.347 275 I CB -0.286 37.623 38.000 -0.153 0.000 1.044 275 I HN 0.353 nan 8.210 nan 0.000 0.408 276 E N 1.339 121.480 120.200 -0.098 0.000 2.106 276 E HA -0.141 4.210 4.350 0.002 0.000 0.192 276 E C 2.152 178.847 176.600 0.159 0.000 0.984 276 E CA 1.581 57.980 56.400 -0.002 0.000 0.806 276 E CB -0.543 29.088 29.700 -0.114 0.000 0.750 276 E HN 0.381 nan 8.360 nan 0.000 0.458 277 G N 0.254 109.084 108.800 0.049 0.000 2.432 277 G HA2 -0.216 3.745 3.960 0.002 0.000 0.219 277 G HA3 -0.216 3.745 3.960 0.002 0.000 0.219 277 G C 1.699 176.780 174.900 0.301 0.000 1.135 277 G CA 0.909 46.120 45.100 0.185 0.000 0.767 277 G HN 0.446 nan 8.290 nan 0.000 0.550 278 A N 1.031 123.953 122.820 0.171 0.000 1.986 278 A HA -0.086 4.235 4.320 0.002 0.000 0.220 278 A C 2.279 179.949 177.584 0.144 0.000 1.171 278 A CA 2.036 54.157 52.037 0.140 0.000 0.640 278 A CB -0.369 18.673 19.000 0.071 0.000 0.811 278 A HN 0.419 nan 8.150 nan 0.000 0.451 279 K N -1.600 118.896 120.400 0.159 0.000 2.044 279 K HA -0.189 4.132 4.320 0.002 0.000 0.210 279 K C 1.796 178.440 176.600 0.073 0.000 1.049 279 K CA 1.791 58.143 56.287 0.107 0.000 0.927 279 K CB -0.396 32.176 32.500 0.120 0.000 0.713 279 K HN 0.536 nan 8.250 nan 0.000 0.443 280 F N 1.773 121.741 119.950 0.030 0.000 2.075 280 F HA -0.215 4.313 4.527 0.002 0.000 0.297 280 F C 1.949 177.791 175.800 0.070 0.000 1.113 280 F CA 1.203 59.192 58.000 -0.019 0.000 1.218 280 F CB -0.086 38.890 39.000 -0.041 0.000 0.984 280 F HN -0.133 nan 8.300 nan 0.000 0.472 281 I N 0.398 121.146 120.570 0.297 0.000 2.248 281 I HA -0.285 3.886 4.170 0.002 0.000 0.248 281 I C 1.804 177.922 176.117 0.002 0.000 1.107 281 I CA 1.322 62.725 61.300 0.171 0.000 1.373 281 I CB -1.306 36.819 38.000 0.209 0.000 1.055 281 I HN 0.269 nan 8.210 nan 0.000 0.418 282 M N -0.157 119.441 119.600 -0.004 0.000 2.571 282 M HA 0.272 4.754 4.480 0.002 0.000 0.235 282 M C 1.310 177.556 176.300 -0.090 0.000 1.216 282 M CA 0.351 55.633 55.300 -0.032 0.000 0.979 282 M CB -0.715 31.885 32.600 -0.000 0.000 1.616 282 M HN 0.436 nan 8.290 nan 0.000 0.469 283 G N 0.702 109.393 108.800 -0.181 0.000 2.184 283 G HA2 -0.185 3.776 3.960 0.002 0.000 0.206 283 G HA3 -0.185 3.776 3.960 0.002 0.000 0.206 283 G C -0.145 174.627 174.900 -0.214 0.000 0.995 283 G CA -0.072 44.910 45.100 -0.198 0.000 0.651 283 G HN 0.459 nan 8.290 nan 0.000 0.511 284 D N 0.970 121.237 120.400 -0.223 0.000 2.485 284 D HA 0.626 5.267 4.640 0.002 0.000 0.221 284 D C 1.453 177.578 176.300 -0.290 0.000 1.112 284 D CA 0.168 54.045 54.000 -0.204 0.000 0.911 284 D CB 0.686 41.409 40.800 -0.128 0.000 1.019 284 D HN -0.005 nan 8.370 nan 0.000 0.516 285 S N 1.222 116.727 115.700 -0.324 0.000 2.481 285 S HA -0.148 4.323 4.470 0.002 0.000 0.231 285 S C 2.052 176.617 174.600 -0.058 0.000 0.996 285 S CA 0.766 58.818 58.200 -0.246 0.000 0.942 285 S CB -0.104 62.997 63.200 -0.164 0.000 0.768 285 S HN 0.644 nan 8.310 nan 0.000 0.520 286 S N 1.663 117.290 115.700 -0.122 0.000 2.400 286 S HA -0.097 4.374 4.470 0.002 0.000 0.232 286 S C 1.824 176.280 174.600 -0.240 0.000 1.025 286 S CA 1.075 59.194 58.200 -0.133 0.000 0.993 286 S CB -0.765 62.368 63.200 -0.112 0.000 0.808 286 S HN 0.279 nan 8.310 nan 0.000 0.478 287 V N 1.766 121.485 119.914 -0.325 0.000 2.453 287 V HA -0.268 3.853 4.120 0.002 0.000 0.252 287 V C 2.799 178.186 176.094 -1.179 0.000 1.068 287 V CA 2.649 64.569 62.300 -0.635 0.000 1.070 287 V CB -0.894 30.611 31.823 -0.530 0.000 0.664 287 V HN 0.795 nan 8.190 nan 0.000 0.461 288 Q N -0.697 118.550 119.800 -0.921 0.000 2.050 288 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 288 Q C 1.940 177.734 176.000 -0.343 0.000 0.980 288 Q CA 2.320 57.644 55.803 -0.798 0.000 0.840 288 Q CB -0.200 28.305 28.738 -0.389 0.000 0.898 288 Q HN 0.703 nan 8.270 nan 0.000 0.424 289 D N 0.174 120.440 120.400 -0.222 0.000 2.117 289 D HA -0.189 4.452 4.640 0.002 0.000 0.197 289 D C 1.994 178.238 176.300 -0.094 0.000 0.987 289 D CA 1.357 55.295 54.000 -0.104 0.000 0.829 289 D CB -0.168 40.588 40.800 -0.073 0.000 0.961 289 D HN 0.484 nan 8.370 nan 0.000 0.460 290 Q N -0.181 119.511 119.800 -0.180 0.000 2.061 290 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 290 Q C 2.322 178.338 176.000 0.027 0.000 0.984 290 Q CA 1.055 56.796 55.803 -0.103 0.000 0.846 290 Q CB -0.180 28.469 28.738 -0.150 0.000 0.902 290 Q HN 0.410 nan 8.270 nan 0.000 0.421 291 W N 1.577 122.835 121.300 -0.070 0.000 2.318 291 W HA -0.161 4.500 4.660 0.002 0.000 0.313 291 W C 2.122 178.607 176.519 -0.056 0.000 1.221 291 W CA 0.761 58.056 57.345 -0.084 0.000 1.266 291 W CB -0.998 28.379 29.460 -0.139 0.000 1.150 291 W HN 0.207 nan 8.180 nan 0.000 0.496 292 K N 0.453 120.965 120.400 0.187 0.000 2.032 292 K HA -0.215 4.106 4.320 0.002 0.000 0.209 292 K C 1.855 178.502 176.600 0.079 0.000 1.048 292 K CA 1.846 58.217 56.287 0.139 0.000 0.927 292 K CB -0.142 32.419 32.500 0.102 0.000 0.712 292 K HN -0.077 nan 8.250 nan 0.000 0.441 293 E N 0.956 121.184 120.200 0.046 0.000 2.058 293 E HA -0.205 4.146 4.350 0.002 0.000 0.194 293 E C 2.187 178.729 176.600 -0.096 0.000 0.997 293 E CA 1.107 57.521 56.400 0.022 0.000 0.801 293 E CB -0.375 29.345 29.700 0.035 0.000 0.746 293 E HN 0.374 nan 8.360 nan 0.000 0.450 294 L N 1.402 122.573 121.223 -0.086 0.000 2.127 294 L HA -0.166 4.175 4.340 0.002 0.000 0.211 294 L C 2.355 178.889 176.870 -0.559 0.000 1.089 294 L CA 1.497 56.213 54.840 -0.207 0.000 0.757 294 L CB -0.447 41.599 42.059 -0.022 0.000 0.899 294 L HN 0.115 nan 8.230 nan 0.000 0.434 295 S N -2.490 113.010 115.700 -0.333 0.000 2.605 295 S HA -0.027 4.444 4.470 0.002 0.000 0.217 295 S C 0.407 174.876 174.600 -0.218 0.000 0.958 295 S CA -0.364 57.662 58.200 -0.290 0.000 0.919 295 S CB -0.574 62.662 63.200 0.060 0.000 0.780 295 S HN 0.598 nan 8.310 nan 0.000 0.507 296 H N 1.676 120.838 119.070 0.153 0.000 2.592 296 H HA -0.164 4.393 4.556 0.002 0.000 0.323 296 H C 1.016 176.463 175.328 0.197 0.000 1.117 296 H CA 0.801 56.934 56.048 0.142 0.000 1.120 296 H CB -2.016 27.803 29.762 0.096 0.000 1.561 296 H HN 0.849 nan 8.280 nan 0.000 0.409 297 E N -0.660 119.692 120.200 0.253 0.000 2.347 297 E HA -0.061 4.290 4.350 0.002 0.000 0.196 297 E C 0.392 177.048 176.600 0.094 0.000 1.008 297 E CA 0.873 57.425 56.400 0.253 0.000 0.852 297 E CB 0.463 30.317 29.700 0.256 0.000 0.783 297 E HN 0.490 nan 8.360 nan 0.000 0.505 298 D N 0.000 120.463 120.400 0.106 0.000 6.856 298 D HA 0.000 4.641 4.640 0.002 0.000 0.175 298 D CA 0.000 54.029 54.000 0.048 0.000 0.868 298 D CB 0.000 40.829 40.800 0.048 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683