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 3kqv_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.305 177.300 0.009 0.000 1.155 14 P CA 0.000 63.105 63.100 0.009 0.000 0.800 14 P CB 0.000 31.705 31.700 0.009 0.000 0.726 15 D N -0.450 119.954 120.400 0.007 0.000 2.277 15 D HA 0.363 5.003 4.640 -0.000 0.000 0.249 15 D C 0.917 177.216 176.300 -0.001 0.000 1.134 15 D CA 0.201 54.204 54.000 0.005 0.000 0.863 15 D CB 1.168 41.971 40.800 0.005 0.000 1.143 15 D HN 0.344 nan 8.370 nan 0.000 0.458 16 S N 2.959 118.657 115.700 -0.003 0.000 2.439 16 S HA 0.029 4.498 4.470 -0.000 0.000 0.224 16 S C 2.085 176.662 174.600 -0.039 0.000 1.029 16 S CA 0.435 58.621 58.200 -0.023 0.000 0.946 16 S CB -0.261 62.930 63.200 -0.015 0.000 0.797 16 S HN 0.467 nan 8.310 nan 0.000 0.504 17 A N 3.506 126.315 122.820 -0.017 0.000 1.903 17 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 17 A C 0.168 177.743 177.584 -0.016 0.000 1.191 17 A CA 2.005 54.035 52.037 -0.012 0.000 0.638 17 A CB -2.019 16.983 19.000 0.004 0.000 0.823 17 A HN 0.540 nan 8.150 nan 0.000 0.451 18 P HA -0.101 nan 4.420 nan 0.000 0.214 18 P C 1.804 179.097 177.300 -0.011 0.000 1.163 18 P CA 1.782 64.879 63.100 -0.004 0.000 0.883 18 P CB -0.470 31.229 31.700 -0.001 0.000 0.788 19 G N -0.272 108.512 108.800 -0.026 0.000 2.418 19 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 19 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 19 G C 1.547 176.413 174.900 -0.056 0.000 1.158 19 G CA 0.615 45.696 45.100 -0.032 0.000 0.771 19 G HN 0.313 nan 8.290 nan 0.000 0.545 20 Q N 0.163 119.893 119.800 -0.117 0.000 2.170 20 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 20 Q C 2.959 178.947 176.000 -0.021 0.000 0.976 20 Q CA 1.153 56.868 55.803 -0.146 0.000 0.858 20 Q CB -0.233 28.391 28.738 -0.190 0.000 0.907 20 Q HN 0.498 nan 8.270 nan 0.000 0.433 21 A N 0.993 123.814 122.820 0.001 0.000 1.930 21 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 21 A C 2.281 179.892 177.584 0.046 0.000 1.175 21 A CA 1.408 53.467 52.037 0.036 0.000 0.627 21 A CB -0.659 18.360 19.000 0.031 0.000 0.815 21 A HN 0.386 nan 8.150 nan 0.000 0.443 22 A N -0.426 122.414 122.820 0.033 0.000 1.877 22 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 22 A C 2.228 179.849 177.584 0.063 0.000 1.186 22 A CA 1.786 53.848 52.037 0.040 0.000 0.620 22 A CB -0.984 18.034 19.000 0.029 0.000 0.822 22 A HN 0.373 nan 8.150 nan 0.000 0.443 23 V N -0.025 119.933 119.914 0.072 0.000 2.287 23 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 23 V C 3.079 179.271 176.094 0.163 0.000 1.053 23 V CA 2.071 64.453 62.300 0.137 0.000 1.027 23 V CB -1.335 30.571 31.823 0.139 0.000 0.646 23 V HN 0.622 nan 8.190 nan 0.000 0.447 24 A N -0.511 122.352 122.820 0.072 0.000 1.908 24 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 24 A C 2.578 180.285 177.584 0.206 0.000 1.181 24 A CA 2.389 54.488 52.037 0.104 0.000 0.627 24 A CB -0.841 18.269 19.000 0.183 0.000 0.818 24 A HN 0.523 nan 8.150 nan 0.000 0.445 25 S N -0.246 115.540 115.700 0.144 0.000 2.348 25 S HA -0.072 4.398 4.470 -0.000 0.000 0.221 25 S C 2.216 176.881 174.600 0.109 0.000 1.033 25 S CA 1.773 60.044 58.200 0.118 0.000 1.010 25 S CB -0.578 62.667 63.200 0.075 0.000 0.891 25 S HN 0.911 nan 8.310 nan 0.000 0.442 26 A N -0.189 122.678 122.820 0.078 0.000 1.940 26 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 26 A C 1.939 179.519 177.584 -0.006 0.000 1.176 26 A CA 1.593 53.629 52.037 -0.001 0.000 0.631 26 A CB -1.157 17.799 19.000 -0.072 0.000 0.814 26 A HN 0.733 nan 8.150 nan 0.000 0.446 27 Y N 0.004 120.355 120.300 0.085 0.000 2.571 27 Y HA -0.115 4.435 4.550 -0.000 0.000 0.294 27 Y C 2.351 178.366 175.900 0.192 0.000 1.141 27 Y CA 1.066 59.247 58.100 0.135 0.000 1.308 27 Y CB 0.145 38.631 38.460 0.044 0.000 1.002 27 Y HN 0.309 nan 8.280 nan 0.000 0.551 28 Q N -0.116 119.846 119.800 0.271 0.000 2.437 28 Q HA -0.114 4.226 4.340 -0.000 0.000 0.210 28 Q C 1.564 177.666 176.000 0.169 0.000 0.972 28 Q CA 1.113 57.043 55.803 0.212 0.000 0.903 28 Q CB -0.115 28.716 28.738 0.155 0.000 0.967 28 Q HN 0.456 nan 8.270 nan 0.000 0.486 29 R N -1.182 119.405 120.500 0.145 0.000 2.397 29 R HA 0.149 4.489 4.340 -0.000 0.000 0.241 29 R C -0.061 176.307 176.300 0.114 0.000 0.914 29 R CA -0.403 55.752 56.100 0.093 0.000 1.071 29 R CB 0.263 30.579 30.300 0.026 0.000 1.116 29 R HN 0.018 nan 8.270 nan 0.000 0.524 30 F N 2.558 122.530 119.950 0.036 0.000 2.590 30 F HA -0.055 4.472 4.527 -0.000 0.000 0.389 30 F C -0.037 175.817 175.800 0.089 0.000 1.049 30 F CA 0.539 58.575 58.000 0.059 0.000 1.199 30 F CB 0.394 39.507 39.000 0.189 0.000 1.058 30 F HN -0.032 nan 8.300 nan 0.000 0.556 31 E N 8.509 128.534 120.200 -0.292 0.000 2.073 31 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 31 E C -1.903 174.567 176.600 -0.217 0.000 0.917 31 E CA -1.761 54.561 56.400 -0.131 0.000 0.757 31 E CB 1.340 30.992 29.700 -0.081 0.000 1.111 31 E HN 0.449 nan 8.360 nan 0.000 0.410 32 P HA -0.200 nan 4.420 nan 0.000 0.215 32 P C 1.220 178.595 177.300 0.125 0.000 1.157 32 P CA 1.007 64.226 63.100 0.200 0.000 0.874 32 P CB 0.321 32.182 31.700 0.267 0.000 0.790 33 R N -0.538 120.011 120.500 0.082 0.000 2.081 33 R HA -0.002 4.337 4.340 -0.000 0.000 0.235 33 R C 2.215 178.536 176.300 0.034 0.000 1.131 33 R CA 1.678 57.820 56.100 0.070 0.000 0.960 33 R CB -1.636 28.710 30.300 0.076 0.000 0.856 33 R HN 0.167 nan 8.270 nan 0.000 0.436 34 A N 0.104 122.924 122.820 -0.001 0.000 1.898 34 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 34 A C 2.102 179.673 177.584 -0.021 0.000 1.181 34 A CA 1.225 53.248 52.037 -0.023 0.000 0.620 34 A CB -0.778 18.189 19.000 -0.054 0.000 0.819 34 A HN 0.406 nan 8.150 nan 0.000 0.442 35 Y N 0.533 120.735 120.300 -0.164 0.000 2.181 35 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 35 Y C 1.953 177.850 175.900 -0.004 0.000 1.146 35 Y CA 1.904 59.947 58.100 -0.094 0.000 1.164 35 Y CB -0.289 38.083 38.460 -0.147 0.000 0.982 35 Y HN 0.222 nan 8.280 nan 0.000 0.515 36 L N -0.011 121.223 121.223 0.019 0.000 2.017 36 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 36 L C 2.750 179.529 176.870 -0.151 0.000 1.073 36 L CA 1.955 56.690 54.840 -0.174 0.000 0.745 36 L CB -0.606 41.187 42.059 -0.442 0.000 0.894 36 L HN 0.167 nan 8.230 nan 0.000 0.432 37 R N 0.300 120.768 120.500 -0.054 0.000 2.081 37 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 37 R C 2.080 178.324 176.300 -0.093 0.000 1.131 37 R CA 1.820 57.912 56.100 -0.013 0.000 0.960 37 R CB -0.161 30.146 30.300 0.011 0.000 0.856 37 R HN 0.336 nan 8.270 nan 0.000 0.436 38 N N 0.431 119.040 118.700 -0.151 0.000 2.166 38 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 38 N C 0.810 176.122 175.510 -0.330 0.000 1.019 38 N CA 1.371 54.304 53.050 -0.195 0.000 0.856 38 N CB -0.153 38.236 38.487 -0.162 0.000 0.993 38 N HN 0.406 nan 8.380 nan 0.000 0.426 39 N N -1.406 116.983 118.700 -0.518 0.000 2.317 39 N HA 0.088 4.828 4.740 -0.000 0.000 0.199 39 N C 0.241 175.139 175.510 -1.020 0.000 1.145 39 N CA 0.239 52.769 53.050 -0.866 0.000 0.882 39 N CB 0.514 38.228 38.487 -1.289 0.000 1.113 39 N HN 0.290 nan 8.380 nan 0.000 0.486 40 Y N 0.368 120.530 120.300 -0.231 0.000 2.527 40 Y HA 0.491 5.041 4.550 -0.000 0.000 0.247 40 Y C 0.714 176.682 175.900 0.113 0.000 1.138 40 Y CA -0.523 57.529 58.100 -0.081 0.000 1.228 40 Y CB 0.786 39.068 38.460 -0.296 0.000 1.252 40 Y HN -0.101 nan 8.280 nan 0.000 0.531 41 A N 0.783 123.677 122.820 0.123 0.000 2.281 41 A HA 0.659 4.978 4.320 -0.000 0.000 0.329 41 A C -2.607 174.981 177.584 0.007 0.000 1.122 41 A CA -1.886 50.211 52.037 0.100 0.000 0.850 41 A CB 0.242 19.291 19.000 0.082 0.000 1.207 41 A HN -0.120 nan 8.150 nan 0.000 0.495 42 P HA 0.102 nan 4.420 nan 0.000 0.268 42 P C -1.678 175.600 177.300 -0.038 0.000 1.208 42 P CA -0.655 62.428 63.100 -0.028 0.000 0.777 42 P CB 0.194 31.881 31.700 -0.022 0.000 0.875 43 P HA 0.029 nan 4.420 nan 0.000 0.224 43 P C 1.102 178.361 177.300 -0.067 0.000 1.157 43 P CA 1.175 64.259 63.100 -0.028 0.000 0.799 43 P CB 0.337 32.035 31.700 -0.003 0.000 0.809 44 R N -0.085 120.340 120.500 -0.125 0.000 2.148 44 R HA 0.012 4.351 4.340 -0.000 0.000 0.227 44 R C 2.284 178.501 176.300 -0.138 0.000 1.103 44 R CA 1.351 57.347 56.100 -0.174 0.000 0.983 44 R CB -0.797 29.341 30.300 -0.270 0.000 0.874 44 R HN 0.227 nan 8.270 nan 0.000 0.451 45 G N 0.505 109.258 108.800 -0.077 0.000 3.088 45 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.212 45 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.212 45 G C -0.337 174.512 174.900 -0.086 0.000 1.173 45 G CA -0.326 44.785 45.100 0.017 0.000 0.779 45 G HN 0.099 nan 8.290 nan 0.000 0.540 46 D N 0.736 121.079 120.400 -0.094 0.000 2.338 46 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 46 D C 1.394 177.592 176.300 -0.171 0.000 1.237 46 D CA -0.260 53.677 54.000 -0.105 0.000 0.883 46 D CB 0.627 41.400 40.800 -0.044 0.000 1.087 46 D HN 0.056 nan 8.370 nan 0.000 0.485 47 L N 2.975 124.044 121.223 -0.257 0.000 2.592 47 L HA 0.067 4.407 4.340 -0.000 0.000 0.227 47 L C 1.980 178.701 176.870 -0.250 0.000 1.127 47 L CA -0.220 54.379 54.840 -0.401 0.000 0.884 47 L CB 0.031 41.711 42.059 -0.632 0.000 1.065 47 L HN 0.493 nan 8.230 nan 0.000 0.457 48 C N -0.175 119.057 119.300 -0.112 0.000 2.450 48 C HA -0.034 4.426 4.460 -0.000 0.000 0.279 48 C C 1.522 176.512 174.990 -0.001 0.000 1.335 48 C CA 0.082 59.083 59.018 -0.028 0.000 1.749 48 C CB -0.873 26.855 27.740 -0.020 0.000 1.963 48 C HN 0.474 nan 8.230 nan 0.000 0.501 49 N N 1.162 119.855 118.700 -0.011 0.000 2.401 49 N HA 0.131 4.871 4.740 -0.000 0.000 0.255 49 N C -1.869 173.666 175.510 0.042 0.000 1.110 49 N CA -1.547 51.517 53.050 0.023 0.000 0.949 49 N CB 1.176 39.685 38.487 0.037 0.000 1.110 49 N HN 0.159 nan 8.380 nan 0.000 0.490 50 P HA -0.011 nan 4.420 nan 0.000 0.225 50 P C 0.251 177.634 177.300 0.139 0.000 1.148 50 P CA 0.895 64.059 63.100 0.106 0.000 0.779 50 P CB 0.362 32.124 31.700 0.104 0.000 0.780 51 N N -0.825 117.956 118.700 0.136 0.000 2.336 51 N HA 0.057 4.797 4.740 -0.000 0.000 0.189 51 N C 1.151 176.816 175.510 0.258 0.000 1.113 51 N CA 0.306 53.470 53.050 0.190 0.000 0.858 51 N CB 0.054 38.621 38.487 0.134 0.000 0.970 51 N HN 0.124 nan 8.380 nan 0.000 0.471 52 G N -0.051 108.851 108.800 0.171 0.000 2.616 52 G HA2 0.209 4.169 3.960 -0.000 0.000 0.268 52 G HA3 0.209 4.169 3.960 -0.000 0.000 0.268 52 G C 1.043 175.926 174.900 -0.028 0.000 1.213 52 G CA -0.487 44.686 45.100 0.121 0.000 0.926 52 G HN 0.029 nan 8.290 nan 0.000 0.523 53 V N 1.060 120.853 119.914 -0.203 0.000 2.591 53 V HA 0.044 4.163 4.120 -0.000 0.000 0.249 53 V C 2.577 178.542 176.094 -0.215 0.000 1.053 53 V CA 2.724 64.688 62.300 -0.560 0.000 1.068 53 V CB -0.701 30.842 31.823 -0.466 0.000 0.689 53 V HN 0.822 nan 8.190 nan 0.000 0.462 54 G N 0.408 109.125 108.800 -0.139 0.000 2.459 54 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 54 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 54 G C -0.193 174.672 174.900 -0.059 0.000 1.183 54 G CA 1.156 46.211 45.100 -0.074 0.000 0.776 54 G HN 0.534 nan 8.290 nan 0.000 0.552 55 P HA -0.113 nan 4.420 nan 0.000 0.217 55 P C 1.248 178.594 177.300 0.077 0.000 1.150 55 P CA 0.936 64.008 63.100 -0.046 0.000 0.832 55 P CB -0.073 31.608 31.700 -0.031 0.000 0.787 56 W N 1.480 122.705 121.300 -0.125 0.000 2.354 56 W HA -0.151 4.509 4.660 0.000 0.000 0.315 56 W C 2.062 178.511 176.519 -0.116 0.000 1.206 56 W CA 1.734 59.002 57.345 -0.127 0.000 1.290 56 W CB -0.495 28.791 29.460 -0.289 0.000 1.152 56 W HN -0.212 nan 8.180 nan 0.000 0.489 57 K N -0.019 120.453 120.400 0.121 0.000 2.009 57 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 57 K C 2.007 178.567 176.600 -0.067 0.000 1.049 57 K CA 2.083 58.387 56.287 0.029 0.000 0.929 57 K CB -0.960 31.700 32.500 0.267 0.000 0.714 57 K HN 0.290 nan 8.250 nan 0.000 0.440 58 L N 0.402 121.658 121.223 0.054 0.000 2.083 58 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 58 L C 2.733 179.579 176.870 -0.039 0.000 1.083 58 L CA 1.106 56.002 54.840 0.093 0.000 0.752 58 L CB -0.361 41.821 42.059 0.206 0.000 0.899 58 L HN 0.197 nan 8.230 nan 0.000 0.433 59 R N -0.614 119.810 120.500 -0.126 0.000 2.075 59 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 59 R C 2.494 178.554 176.300 -0.400 0.000 1.126 59 R CA 1.822 57.799 56.100 -0.205 0.000 0.963 59 R CB -0.377 29.810 30.300 -0.187 0.000 0.858 59 R HN 0.372 nan 8.270 nan 0.000 0.435 60 C N 0.329 119.200 119.300 -0.714 0.000 2.413 60 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 60 C C 2.511 176.955 174.990 -0.910 0.000 1.248 60 C CA 0.636 58.976 59.018 -1.130 0.000 1.742 60 C CB -0.898 25.695 27.740 -1.912 0.000 2.017 60 C HN 0.493 nan 8.230 nan 0.000 0.481 61 L N 0.820 121.732 121.223 -0.519 0.000 2.044 61 L HA -0.091 4.248 4.340 -0.000 0.000 0.205 61 L C 2.902 179.762 176.870 -0.017 0.000 1.075 61 L CA 1.529 56.269 54.840 -0.167 0.000 0.747 61 L CB -0.826 41.280 42.059 0.079 0.000 0.903 61 L HN 0.313 nan 8.230 nan 0.000 0.435 62 A N -0.274 122.533 122.820 -0.023 0.000 1.865 62 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 62 A C 2.216 179.779 177.584 -0.035 0.000 1.191 62 A CA 1.761 53.819 52.037 0.034 0.000 0.623 62 A CB -0.603 18.402 19.000 0.008 0.000 0.826 62 A HN 0.473 nan 8.150 nan 0.000 0.444 63 Q N -1.000 118.719 119.800 -0.135 0.000 2.124 63 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 63 Q C 2.168 178.048 176.000 -0.201 0.000 0.977 63 Q CA 1.884 57.603 55.803 -0.140 0.000 0.850 63 Q CB -0.372 28.273 28.738 -0.156 0.000 0.901 63 Q HN 0.701 nan 8.270 nan 0.000 0.429 64 T N 0.311 114.660 114.554 -0.341 0.000 2.737 64 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 64 T C 1.346 175.638 174.700 -0.680 0.000 1.038 64 T CA 1.043 62.772 62.100 -0.619 0.000 1.144 64 T CB -0.298 68.109 68.868 -0.769 0.000 0.866 64 T HN 0.212 nan 8.240 nan 0.000 0.434 65 F N 1.394 121.111 119.950 -0.389 0.000 2.293 65 F HA 0.112 4.639 4.527 -0.001 0.000 0.300 65 F C 2.564 178.147 175.800 -0.361 0.000 1.086 65 F CA 0.442 58.153 58.000 -0.483 0.000 1.375 65 F CB -0.282 38.439 39.000 -0.464 0.000 1.045 65 F HN 0.123 nan 8.300 nan 0.000 0.516 66 A N -0.087 122.708 122.820 -0.041 0.000 2.121 66 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 66 A C 2.199 179.774 177.584 -0.014 0.000 1.154 66 A CA 1.706 53.749 52.037 0.010 0.000 0.679 66 A CB -1.283 17.724 19.000 0.012 0.000 0.795 66 A HN 0.404 nan 8.150 nan 0.000 0.458 67 T N -3.854 110.654 114.554 -0.076 0.000 3.007 67 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 67 T C 1.671 176.370 174.700 -0.002 0.000 1.107 67 T CA 1.329 63.417 62.100 -0.021 0.000 1.118 67 T CB -0.515 68.352 68.868 -0.000 0.000 0.889 67 T HN 1.648 nan 8.240 nan 0.000 0.506 68 G N 1.108 109.887 108.800 -0.036 0.000 2.184 68 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.264 68 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.264 68 G C 0.662 175.550 174.900 -0.021 0.000 0.975 68 G CA 0.550 45.651 45.100 0.000 0.000 0.642 68 G HN 0.599 nan 8.290 nan 0.000 0.536 69 E N -0.753 119.423 120.200 -0.040 0.000 2.435 69 E HA 0.228 4.577 4.350 -0.000 0.000 0.195 69 E C 0.495 176.993 176.600 -0.170 0.000 1.029 69 E CA 0.534 56.941 56.400 0.012 0.000 0.865 69 E CB 0.375 30.208 29.700 0.222 0.000 0.833 69 E HN 0.361 nan 8.360 nan 0.000 0.510 70 V N 1.016 120.756 119.914 -0.291 0.000 2.275 70 V HA 0.299 4.419 4.120 -0.000 0.000 0.272 70 V C -0.265 175.804 176.094 -0.040 0.000 1.028 70 V CA -0.397 61.718 62.300 -0.308 0.000 0.810 70 V CB 1.055 32.586 31.823 -0.486 0.000 1.043 70 V HN -0.052 nan 8.190 nan 0.000 0.453 71 S N 2.638 118.317 115.700 -0.036 0.000 2.688 71 S HA 0.996 5.465 4.470 -0.000 0.000 0.275 71 S C -0.189 174.294 174.600 -0.196 0.000 1.175 71 S CA 0.304 58.306 58.200 -0.330 0.000 0.818 71 S CB 2.105 65.187 63.200 -0.197 0.000 1.157 71 S HN 1.380 nan 8.310 nan 0.000 0.482 72 G N 0.948 109.528 108.800 -0.367 0.000 2.339 72 G HA2 0.180 4.140 3.960 -0.000 0.000 0.275 72 G HA3 0.180 4.140 3.960 -0.000 0.000 0.275 72 G C -0.291 174.597 174.900 -0.021 0.000 1.323 72 G CA 0.078 45.160 45.100 -0.029 0.000 0.927 72 G HN 0.696 nan 8.290 nan 0.000 0.486 73 R N -0.687 119.910 120.500 0.162 0.000 2.123 73 R HA 0.303 4.643 4.340 -0.000 0.000 0.209 73 R C 1.078 177.554 176.300 0.294 0.000 1.078 73 R CA 1.704 57.899 56.100 0.158 0.000 1.028 73 R CB 0.066 30.424 30.300 0.098 0.000 0.939 73 R HN 0.835 nan 8.270 nan 0.000 0.463 74 T N -0.749 114.006 114.554 0.336 0.000 2.841 74 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 74 T C -0.893 173.843 174.700 0.060 0.000 1.000 74 T CA -0.884 61.336 62.100 0.199 0.000 0.977 74 T CB 1.989 70.915 68.868 0.097 0.000 0.979 74 T HN 0.044 nan 8.240 nan 0.000 0.446 75 L N 2.880 124.028 121.223 -0.125 0.000 2.401 75 L HA 0.794 5.133 4.340 -0.000 0.000 0.266 75 L C -1.716 175.038 176.870 -0.195 0.000 0.991 75 L CA -1.024 53.588 54.840 -0.379 0.000 0.818 75 L CB 1.765 43.353 42.059 -0.785 0.000 1.321 75 L HN 0.851 nan 8.230 nan 0.000 0.413 76 I N 3.324 123.793 120.570 -0.169 0.000 2.436 76 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 76 I C -1.090 174.953 176.117 -0.123 0.000 1.010 76 I CA -0.624 60.608 61.300 -0.114 0.000 1.098 76 I CB 1.854 39.811 38.000 -0.073 0.000 1.266 76 I HN 0.588 nan 8.210 nan 0.000 0.434 77 D N 7.322 127.650 120.400 -0.120 0.000 2.280 77 D HA 0.317 4.957 4.640 -0.000 0.000 0.243 77 D C -0.589 175.647 176.300 -0.106 0.000 1.129 77 D CA -0.248 53.676 54.000 -0.126 0.000 0.848 77 D CB 0.981 41.689 40.800 -0.152 0.000 1.107 77 D HN 0.150 nan 8.370 nan 0.000 0.471 78 I N 3.593 124.103 120.570 -0.100 0.000 2.304 78 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 78 I C 1.278 177.339 176.117 -0.094 0.000 1.018 78 I CA -0.361 60.885 61.300 -0.090 0.000 1.260 78 I CB 0.456 38.404 38.000 -0.086 0.000 1.390 78 I HN 0.773 nan 8.210 nan 0.000 0.475 79 G N 4.648 113.391 108.800 -0.096 0.000 2.324 79 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 79 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 79 G C 0.886 175.726 174.900 -0.100 0.000 1.079 79 G CA 0.429 45.466 45.100 -0.106 0.000 1.026 79 G HN 0.620 nan 8.290 nan 0.000 0.506 80 S N -0.310 115.324 115.700 -0.110 0.000 2.400 80 S HA 0.219 4.689 4.470 -0.000 0.000 0.232 80 S C 2.509 177.045 174.600 -0.107 0.000 1.025 80 S CA 1.486 59.607 58.200 -0.131 0.000 0.993 80 S CB -0.431 62.682 63.200 -0.144 0.000 0.808 80 S HN 2.452 nan 8.310 nan 0.000 0.478 81 G N 2.062 110.798 108.800 -0.107 0.000 2.564 81 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 81 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 81 G C -2.400 172.488 174.900 -0.021 0.000 1.242 81 G CA 0.158 45.198 45.100 -0.100 0.000 0.951 81 G HN 0.372 nan 8.290 nan 0.000 0.564 82 P HA 0.243 nan 4.420 nan 0.000 0.259 82 P C 0.297 177.654 177.300 0.096 0.000 1.530 82 P CA 1.124 64.295 63.100 0.118 0.000 1.022 82 P CB 0.103 31.931 31.700 0.212 0.000 1.514 83 T N -2.984 111.520 114.554 -0.083 0.000 2.912 83 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 83 T C 0.713 174.923 174.700 -0.817 0.000 1.030 83 T CA -0.576 61.269 62.100 -0.426 0.000 1.020 83 T CB 2.027 70.666 68.868 -0.382 0.000 1.056 83 T HN -0.150 nan 8.240 nan 0.000 0.480 84 V N -0.315 118.703 119.914 -1.494 0.000 3.451 84 V HA 0.216 4.336 4.120 -0.000 0.000 0.288 84 V C 1.755 177.201 176.094 -1.079 0.000 1.502 84 V CA 0.403 61.968 62.300 -1.224 0.000 1.026 84 V CB -1.615 29.333 31.823 -1.458 0.000 0.840 84 V HN 0.942 nan 8.190 nan 0.000 0.437 85 Y N 2.861 122.438 120.300 -1.205 0.000 2.241 85 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 85 Y C 2.310 178.037 175.900 -0.288 0.000 1.166 85 Y CA 1.991 59.723 58.100 -0.614 0.000 1.203 85 Y CB -0.888 37.262 38.460 -0.517 0.000 0.977 85 Y HN 0.456 nan 8.280 nan 0.000 0.529 86 Q N 1.266 120.280 119.800 -1.310 0.000 2.541 86 Q HA -0.037 4.303 4.340 -0.000 0.000 0.215 86 Q C 0.994 176.791 176.000 -0.338 0.000 0.977 86 Q CA 1.240 56.586 55.803 -0.762 0.000 0.934 86 Q CB -0.374 27.882 28.738 -0.803 0.000 0.988 86 Q HN 0.757 nan 8.270 nan 0.000 0.521 87 L N -0.273 120.747 121.223 -0.339 0.000 2.966 87 L HA 0.210 4.550 4.340 -0.000 0.000 0.262 87 L C 1.794 178.567 176.870 -0.161 0.000 1.165 87 L CA -0.180 54.526 54.840 -0.224 0.000 0.978 87 L CB 0.166 42.081 42.059 -0.240 0.000 1.337 87 L HN 0.034 nan 8.230 nan 0.000 0.563 88 L N -0.429 120.722 121.223 -0.119 0.000 2.012 88 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 88 L C 2.427 179.279 176.870 -0.030 0.000 1.073 88 L CA 1.477 56.300 54.840 -0.029 0.000 0.748 88 L CB -0.288 41.806 42.059 0.059 0.000 0.891 88 L HN 0.222 nan 8.230 nan 0.000 0.431 89 S N -0.709 114.966 115.700 -0.043 0.000 2.446 89 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 89 S C 2.072 176.415 174.600 -0.428 0.000 1.016 89 S CA 0.744 58.894 58.200 -0.084 0.000 0.943 89 S CB 0.047 63.297 63.200 0.084 0.000 0.786 89 S HN 0.449 nan 8.310 nan 0.000 0.508 90 A N 1.119 123.554 122.820 -0.641 0.000 1.969 90 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 90 A C 2.424 179.846 177.584 -0.269 0.000 1.169 90 A CA 1.481 52.936 52.037 -0.971 0.000 0.635 90 A CB -1.287 17.414 19.000 -0.498 0.000 0.810 90 A HN 0.792 nan 8.150 nan 0.000 0.445 91 C N -0.105 119.107 119.300 -0.147 0.000 2.437 91 C HA 0.025 4.485 4.460 -0.000 0.000 0.283 91 C C 2.673 177.629 174.990 -0.056 0.000 1.424 91 C CA 0.839 59.833 59.018 -0.040 0.000 1.782 91 C CB -1.754 25.973 27.740 -0.022 0.000 1.833 91 C HN 0.676 nan 8.230 nan 0.000 0.532 92 S N -0.866 114.750 115.700 -0.139 0.000 2.603 92 S HA 0.018 4.488 4.470 -0.000 0.000 0.220 92 S C 1.324 175.642 174.600 -0.469 0.000 0.967 92 S CA 0.570 58.600 58.200 -0.283 0.000 0.920 92 S CB -0.909 62.084 63.200 -0.345 0.000 0.773 92 S HN 0.872 nan 8.310 nan 0.000 0.529 93 H N -0.599 118.359 119.070 -0.187 0.000 2.827 93 H HA 0.390 4.945 4.556 -0.000 0.000 0.269 93 H C -0.984 173.953 175.328 -0.652 0.000 1.031 93 H CA -0.102 55.728 56.048 -0.363 0.000 1.202 93 H CB 0.411 29.950 29.762 -0.371 0.000 1.511 93 H HN 0.413 nan 8.280 nan 0.000 0.517 94 F N 1.274 121.224 119.950 -0.000 0.000 2.562 94 F HA 0.221 4.748 4.527 0.000 0.000 0.319 94 F C 1.141 176.932 175.800 -0.016 0.000 1.154 94 F CA -0.878 57.125 58.000 0.006 0.000 0.931 94 F CB 1.894 40.902 39.000 0.013 0.000 1.198 94 F HN -0.179 nan 8.300 nan 0.000 0.444 95 E N 0.533 120.804 120.200 0.118 0.000 2.110 95 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 95 E C 0.019 176.668 176.600 0.081 0.000 0.988 95 E CA 1.074 57.514 56.400 0.066 0.000 0.804 95 E CB 0.252 29.976 29.700 0.040 0.000 0.745 95 E HN 0.453 nan 8.360 nan 0.000 0.458 96 D N 0.332 120.802 120.400 0.116 0.000 2.471 96 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 96 D C -0.965 175.373 176.300 0.064 0.000 1.116 96 D CA -0.400 53.646 54.000 0.076 0.000 0.853 96 D CB 0.724 41.562 40.800 0.064 0.000 1.123 96 D HN -0.096 nan 8.370 nan 0.000 0.540 97 I N 2.506 123.094 120.570 0.030 0.000 2.406 97 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 97 I C 0.106 176.209 176.117 -0.023 0.000 0.999 97 I CA -0.579 60.713 61.300 -0.013 0.000 1.124 97 I CB 2.226 40.214 38.000 -0.019 0.000 1.289 97 I HN 0.121 nan 8.210 nan 0.000 0.441 98 T N 7.268 121.795 114.554 -0.045 0.000 2.758 98 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 98 T C -0.030 174.633 174.700 -0.061 0.000 0.981 98 T CA -0.480 61.595 62.100 -0.041 0.000 0.965 98 T CB 0.915 69.760 68.868 -0.038 0.000 0.927 98 T HN 0.375 nan 8.240 nan 0.000 0.448 99 M N 2.842 122.410 119.600 -0.053 0.000 2.444 99 M HA 0.583 5.062 4.480 -0.000 0.000 0.319 99 M C 0.282 176.547 176.300 -0.060 0.000 1.183 99 M CA -0.726 54.532 55.300 -0.070 0.000 1.032 99 M CB 1.856 34.415 32.600 -0.068 0.000 1.569 99 M HN 0.720 nan 8.290 nan 0.000 0.468 100 T N -1.568 112.944 114.554 -0.071 0.000 2.923 100 T HA 0.709 5.058 4.350 -0.000 0.000 0.311 100 T C -1.615 173.044 174.700 -0.069 0.000 1.183 100 T CA -0.872 61.190 62.100 -0.062 0.000 1.020 100 T CB 2.447 71.279 68.868 -0.060 0.000 1.165 100 T HN 0.720 nan 8.240 nan 0.000 0.482 101 D N -0.232 120.132 120.400 -0.060 0.000 2.663 101 D HA 0.421 5.061 4.640 -0.000 0.000 0.233 101 D C -0.036 176.243 176.300 -0.036 0.000 1.240 101 D CA -0.717 53.246 54.000 -0.062 0.000 0.774 101 D CB 1.559 42.310 40.800 -0.081 0.000 1.443 101 D HN 0.415 nan 8.370 nan 0.000 0.441 102 F N 1.705 121.541 119.950 -0.190 0.000 2.186 102 F HA 0.266 4.793 4.527 -0.000 0.000 0.299 102 F C 0.094 175.817 175.800 -0.129 0.000 1.090 102 F CA 0.980 58.876 58.000 -0.174 0.000 1.307 102 F CB 0.202 39.048 39.000 -0.257 0.000 1.019 102 F HN 0.258 nan 8.300 nan 0.000 0.489 103 L N 0.983 122.180 121.223 -0.043 0.000 2.275 103 L HA 0.168 4.508 4.340 -0.000 0.000 0.288 103 L C 1.415 178.251 176.870 -0.057 0.000 1.046 103 L CA -0.236 54.571 54.840 -0.055 0.000 0.805 103 L CB 1.450 43.531 42.059 0.037 0.000 1.193 103 L HN 0.082 nan 8.230 nan 0.000 0.426 104 E N 2.208 122.369 120.200 -0.065 0.000 2.118 104 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 104 E C 1.719 178.332 176.600 0.021 0.000 0.992 104 E CA 1.705 58.087 56.400 -0.030 0.000 0.804 104 E CB 0.242 29.923 29.700 -0.032 0.000 0.741 104 E HN 0.659 nan 8.360 nan 0.000 0.458 105 V N -0.960 118.988 119.914 0.056 0.000 2.490 105 V HA -0.238 3.881 4.120 -0.000 0.000 0.250 105 V C 1.636 177.799 176.094 0.114 0.000 1.061 105 V CA 2.190 64.549 62.300 0.099 0.000 1.064 105 V CB -0.924 30.985 31.823 0.143 0.000 0.670 105 V HN 0.211 nan 8.190 nan 0.000 0.461 106 N N 0.490 119.245 118.700 0.092 0.000 2.135 106 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 106 N C 2.075 177.623 175.510 0.062 0.000 1.027 106 N CA 1.238 54.338 53.050 0.084 0.000 0.849 106 N CB -0.218 38.275 38.487 0.010 0.000 1.002 106 N HN 0.450 nan 8.380 nan 0.000 0.425 107 R N 1.048 121.566 120.500 0.031 0.000 2.105 107 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 107 R C 2.065 178.400 176.300 0.058 0.000 1.135 107 R CA 1.162 57.279 56.100 0.028 0.000 0.967 107 R CB -0.267 30.034 30.300 0.001 0.000 0.861 107 R HN 0.450 nan 8.270 nan 0.000 0.442 108 Q N 0.269 120.108 119.800 0.066 0.000 2.084 108 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 108 Q C 2.037 178.107 176.000 0.117 0.000 0.978 108 Q CA 1.410 57.262 55.803 0.082 0.000 0.844 108 Q CB -0.056 28.728 28.738 0.076 0.000 0.898 108 Q HN 0.201 nan 8.270 nan 0.000 0.426 109 E N 1.215 121.496 120.200 0.135 0.000 2.077 109 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 109 E C 1.809 178.542 176.600 0.222 0.000 0.989 109 E CA 1.090 57.599 56.400 0.181 0.000 0.800 109 E CB -0.287 29.526 29.700 0.188 0.000 0.746 109 E HN 0.308 nan 8.360 nan 0.000 0.452 110 L N -0.471 120.857 121.223 0.175 0.000 2.083 110 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 110 L C 2.507 179.517 176.870 0.232 0.000 1.083 110 L CA 1.185 56.142 54.840 0.195 0.000 0.752 110 L CB -0.891 41.227 42.059 0.098 0.000 0.899 110 L HN 0.330 nan 8.230 nan 0.000 0.433 111 G N 0.043 108.939 108.800 0.160 0.000 2.440 111 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 111 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 111 G C 1.741 176.731 174.900 0.150 0.000 1.154 111 G CA 0.499 45.678 45.100 0.132 0.000 0.767 111 G HN 0.294 nan 8.290 nan 0.000 0.552 112 R N -1.187 119.421 120.500 0.180 0.000 2.081 112 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 112 R C 2.305 178.739 176.300 0.224 0.000 1.131 112 R CA 1.302 57.508 56.100 0.177 0.000 0.960 112 R CB -0.467 29.945 30.300 0.186 0.000 0.856 112 R HN 0.541 nan 8.270 nan 0.000 0.436 113 W N 1.731 123.116 121.300 0.143 0.000 2.381 113 W HA -0.081 4.579 4.660 -0.001 0.000 0.301 113 W C 1.742 178.335 176.519 0.122 0.000 1.205 113 W CA 1.122 58.571 57.345 0.173 0.000 1.285 113 W CB -0.280 29.328 29.460 0.247 0.000 1.133 113 W HN -0.066 nan 8.180 nan 0.000 0.521 114 L N 0.191 121.545 121.223 0.219 0.000 2.127 114 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 114 L C 2.257 179.070 176.870 -0.095 0.000 1.089 114 L CA 1.460 56.318 54.840 0.030 0.000 0.757 114 L CB -0.768 41.366 42.059 0.125 0.000 0.899 114 L HN 0.073 nan 8.230 nan 0.000 0.434 115 Q N -0.445 119.330 119.800 -0.042 0.000 2.403 115 Q HA -0.079 4.261 4.340 -0.000 0.000 0.203 115 Q C 0.173 176.119 176.000 -0.091 0.000 0.932 115 Q CA 0.017 55.791 55.803 -0.049 0.000 0.945 115 Q CB 0.340 29.079 28.738 0.000 0.000 1.045 115 Q HN 0.283 nan 8.270 nan 0.000 0.511 116 E N 1.074 121.171 120.200 -0.172 0.000 2.637 116 E HA -0.206 4.144 4.350 -0.000 0.000 0.265 116 E C -1.145 175.415 176.600 -0.066 0.000 1.073 116 E CA 0.026 56.312 56.400 -0.190 0.000 0.778 116 E CB -0.607 28.985 29.700 -0.180 0.000 1.362 116 E HN 0.428 nan 8.360 nan 0.000 0.413 117 E N -0.467 119.725 120.200 -0.013 0.000 2.383 117 E HA 0.055 4.405 4.350 -0.000 0.000 0.264 117 E C -1.581 175.046 176.600 0.045 0.000 1.050 117 E CA -1.287 55.128 56.400 0.024 0.000 0.896 117 E CB 0.599 30.327 29.700 0.048 0.000 0.982 117 E HN 0.092 nan 8.360 nan 0.000 0.424 118 P HA -0.084 nan 4.420 nan 0.000 0.219 118 P C 1.155 178.486 177.300 0.051 0.000 1.150 118 P CA 0.826 63.951 63.100 0.040 0.000 0.814 118 P CB 0.182 31.899 31.700 0.028 0.000 0.787 119 G N -0.374 108.462 108.800 0.061 0.000 2.598 119 G HA2 0.075 4.035 3.960 -0.000 0.000 0.215 119 G HA3 0.075 4.035 3.960 -0.000 0.000 0.215 119 G C 0.683 175.650 174.900 0.113 0.000 1.131 119 G CA 0.347 45.491 45.100 0.073 0.000 0.785 119 G HN 0.455 nan 8.290 nan 0.000 0.539 120 A N -0.117 122.791 122.820 0.146 0.000 2.386 120 A HA 0.519 4.839 4.320 -0.000 0.000 0.248 120 A C -0.190 177.537 177.584 0.239 0.000 1.082 120 A CA -0.722 51.463 52.037 0.247 0.000 0.789 120 A CB 0.248 19.447 19.000 0.331 0.000 1.025 120 A HN 0.238 nan 8.150 nan 0.000 0.490 121 F N 1.436 121.460 119.950 0.122 0.000 2.602 121 F HA 0.120 4.646 4.527 -0.001 0.000 0.367 121 F C 0.784 176.534 175.800 -0.083 0.000 1.126 121 F CA 0.523 58.473 58.000 -0.084 0.000 1.321 121 F CB 0.380 39.213 39.000 -0.277 0.000 1.094 121 F HN 0.649 nan 8.300 nan 0.000 0.594 122 N N 5.380 123.565 118.700 -0.859 0.000 2.437 122 N HA 0.083 4.823 4.740 -0.000 0.000 0.243 122 N C -0.573 174.628 175.510 -0.514 0.000 1.041 122 N CA -0.353 52.417 53.050 -0.465 0.000 0.940 122 N CB 0.060 38.298 38.487 -0.414 0.000 1.133 122 N HN 0.652 nan 8.380 nan 0.000 0.506 123 W N 1.804 123.182 121.300 0.131 0.000 3.353 123 W HA 0.103 4.763 4.660 -0.000 0.000 0.304 123 W C 2.018 178.629 176.519 0.152 0.000 1.273 123 W CA -0.197 57.249 57.345 0.169 0.000 1.773 123 W CB 0.150 29.635 29.460 0.041 0.000 1.095 123 W HN 0.647 nan 8.180 nan 0.000 0.676 124 S N -0.054 115.713 115.700 0.112 0.000 2.419 124 S HA -0.226 4.244 4.470 -0.000 0.000 0.233 124 S C 1.819 176.225 174.600 -0.324 0.000 1.016 124 S CA 0.980 59.000 58.200 -0.301 0.000 0.974 124 S CB -0.301 62.336 63.200 -0.938 0.000 0.786 124 S HN 0.100 nan 8.310 nan 0.000 0.492 125 M N 0.285 119.811 119.600 -0.123 0.000 2.132 125 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 125 M C 1.973 178.266 176.300 -0.010 0.000 1.065 125 M CA 1.375 56.607 55.300 -0.114 0.000 1.122 125 M CB -1.523 30.999 32.600 -0.130 0.000 1.365 125 M HN 0.351 nan 8.290 nan 0.000 0.411 126 Y N 0.855 121.232 120.300 0.129 0.000 2.200 126 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 126 Y C 2.844 178.866 175.900 0.203 0.000 1.137 126 Y CA 1.630 59.861 58.100 0.218 0.000 1.163 126 Y CB -0.965 37.717 38.460 0.370 0.000 0.988 126 Y HN 0.250 nan 8.280 nan 0.000 0.518 127 S N -0.223 115.686 115.700 0.348 0.000 2.359 127 S HA -0.300 4.169 4.470 -0.000 0.000 0.224 127 S C 1.991 176.746 174.600 0.258 0.000 1.035 127 S CA 1.597 59.982 58.200 0.308 0.000 1.018 127 S CB -0.486 62.956 63.200 0.403 0.000 0.876 127 S HN 0.453 nan 8.310 nan 0.000 0.448 128 Q N 1.339 121.221 119.800 0.137 0.000 2.050 128 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 128 Q C 1.865 177.942 176.000 0.127 0.000 0.980 128 Q CA 2.078 57.959 55.803 0.129 0.000 0.840 128 Q CB -0.664 28.045 28.738 -0.049 0.000 0.898 128 Q HN 0.721 nan 8.270 nan 0.000 0.424 129 H N -0.617 118.471 119.070 0.029 0.000 2.387 129 H HA 0.047 4.603 4.556 -0.000 0.000 0.299 129 H C 1.695 177.055 175.328 0.053 0.000 1.090 129 H CA 1.848 57.905 56.048 0.015 0.000 1.332 129 H CB -0.236 29.497 29.762 -0.049 0.000 1.386 129 H HN 0.406 nan 8.280 nan 0.000 0.516 130 A N -0.404 122.518 122.820 0.170 0.000 1.902 130 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 130 A C 2.681 180.303 177.584 0.063 0.000 1.181 130 A CA 1.493 53.602 52.037 0.121 0.000 0.623 130 A CB -1.211 17.886 19.000 0.161 0.000 0.818 130 A HN 0.638 nan 8.150 nan 0.000 0.443 131 C N -1.394 117.960 119.300 0.090 0.000 2.429 131 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 131 C C 2.541 177.542 174.990 0.018 0.000 1.262 131 C CA 1.134 60.197 59.018 0.076 0.000 1.733 131 C CB -1.444 26.377 27.740 0.135 0.000 2.010 131 C HN 0.683 nan 8.230 nan 0.000 0.483 132 L N 1.892 123.095 121.223 -0.033 0.000 2.017 132 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 132 L C 2.228 179.027 176.870 -0.118 0.000 1.073 132 L CA 2.081 56.862 54.840 -0.099 0.000 0.745 132 L CB -0.594 41.342 42.059 -0.205 0.000 0.894 132 L HN 0.526 nan 8.230 nan 0.000 0.432 133 I N -4.416 116.063 120.570 -0.152 0.000 3.030 133 I HA -0.028 4.142 4.170 -0.000 0.000 0.270 133 I C 1.801 177.896 176.117 -0.038 0.000 1.211 133 I CA 0.719 61.956 61.300 -0.105 0.000 1.479 133 I CB -0.600 37.334 38.000 -0.111 0.000 1.105 133 I HN 0.236 nan 8.210 nan 0.000 0.447 134 E N 1.983 122.175 120.200 -0.013 0.000 2.204 134 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 134 E C 1.582 178.187 176.600 0.008 0.000 0.989 134 E CA 0.804 57.212 56.400 0.014 0.000 0.824 134 E CB -0.165 29.555 29.700 0.033 0.000 0.756 134 E HN 0.769 nan 8.360 nan 0.000 0.477 135 G N 1.428 110.226 108.800 -0.003 0.000 2.160 135 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 135 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 135 G C 0.746 175.648 174.900 0.003 0.000 1.008 135 G CA 0.550 45.649 45.100 -0.002 0.000 0.724 135 G HN 0.051 nan 8.290 nan 0.000 0.514 136 K N -0.062 120.341 120.400 0.006 0.000 2.358 136 K HA 0.389 4.709 4.320 -0.000 0.000 0.197 136 K C 1.796 178.398 176.600 0.004 0.000 1.025 136 K CA 0.485 56.774 56.287 0.004 0.000 1.104 136 K CB 0.197 32.697 32.500 0.000 0.000 0.855 136 K HN 1.400 nan 8.250 nan 0.000 0.531 137 G N 2.026 110.831 108.800 0.009 0.000 2.153 137 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.252 137 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.252 137 G C -0.031 174.878 174.900 0.015 0.000 0.994 137 G CA 0.537 45.644 45.100 0.011 0.000 0.698 137 G HN 0.432 nan 8.290 nan 0.000 0.521 138 E N 0.312 120.524 120.200 0.020 0.000 2.384 138 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 138 E C 1.474 178.100 176.600 0.044 0.000 1.012 138 E CA -0.210 56.203 56.400 0.022 0.000 0.901 138 E CB 0.251 29.966 29.700 0.025 0.000 0.967 138 E HN 0.691 nan 8.360 nan 0.000 0.435 139 C N 5.261 124.569 119.300 0.014 0.000 2.520 139 C HA 0.313 4.773 4.460 -0.000 0.000 0.376 139 C C 1.785 176.803 174.990 0.046 0.000 1.268 139 C CA -0.717 58.303 59.018 0.004 0.000 2.414 139 C CB -0.275 27.400 27.740 -0.109 0.000 2.521 139 C HN 1.064 nan 8.230 nan 0.000 0.618 140 W N 1.074 122.406 121.300 0.054 0.000 2.467 140 W HA 0.005 4.665 4.660 -0.000 0.000 0.275 140 W C 1.459 178.031 176.519 0.088 0.000 1.239 140 W CA 0.985 58.380 57.345 0.084 0.000 1.266 140 W CB -1.102 28.424 29.460 0.109 0.000 1.112 140 W HN 0.758 nan 8.180 nan 0.000 0.576 141 Q N 1.404 120.879 119.800 -0.541 0.000 2.124 141 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 141 Q C 1.699 177.614 176.000 -0.143 0.000 0.977 141 Q CA 2.448 57.966 55.803 -0.474 0.000 0.850 141 Q CB -0.488 27.860 28.738 -0.651 0.000 0.901 141 Q HN 0.146 nan 8.270 nan 0.000 0.429 142 D N -0.221 120.116 120.400 -0.105 0.000 2.123 142 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 142 D C 1.658 177.972 176.300 0.024 0.000 0.976 142 D CA 0.978 54.953 54.000 -0.042 0.000 0.831 142 D CB -0.092 40.681 40.800 -0.044 0.000 0.974 142 D HN 0.021 nan 8.370 nan 0.000 0.469 143 K N 1.401 121.850 120.400 0.082 0.000 2.026 143 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 143 K C 1.746 178.449 176.600 0.172 0.000 1.048 143 K CA 1.382 57.744 56.287 0.126 0.000 0.929 143 K CB -0.178 32.429 32.500 0.179 0.000 0.713 143 K HN 0.115 nan 8.250 nan 0.000 0.439 144 E N -0.222 120.126 120.200 0.246 0.000 2.106 144 E HA -0.182 4.167 4.350 -0.000 0.000 0.192 144 E C 2.239 178.926 176.600 0.146 0.000 0.984 144 E CA 0.897 57.487 56.400 0.317 0.000 0.806 144 E CB -0.118 29.829 29.700 0.412 0.000 0.750 144 E HN 0.287 nan 8.360 nan 0.000 0.458 145 R N 1.142 121.675 120.500 0.055 0.000 2.081 145 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 145 R C 2.385 178.694 176.300 0.015 0.000 1.131 145 R CA 1.565 57.661 56.100 -0.006 0.000 0.960 145 R CB -0.036 30.243 30.300 -0.035 0.000 0.856 145 R HN 0.139 nan 8.270 nan 0.000 0.436 146 Q N 0.164 119.984 119.800 0.034 0.000 2.119 146 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 146 Q C 2.052 178.084 176.000 0.054 0.000 0.972 146 Q CA 1.294 57.114 55.803 0.027 0.000 0.847 146 Q CB -0.019 28.725 28.738 0.011 0.000 0.903 146 Q HN 0.299 nan 8.270 nan 0.000 0.433 147 L N 0.955 122.243 121.223 0.108 0.000 2.017 147 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 147 L C 2.184 179.154 176.870 0.166 0.000 1.073 147 L CA 1.767 56.696 54.840 0.147 0.000 0.745 147 L CB -0.444 41.758 42.059 0.239 0.000 0.894 147 L HN 0.107 nan 8.230 nan 0.000 0.432 148 R N -0.499 120.097 120.500 0.160 0.000 2.105 148 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 148 R C 2.166 178.491 176.300 0.042 0.000 1.135 148 R CA 1.341 57.486 56.100 0.075 0.000 0.967 148 R CB -0.665 29.580 30.300 -0.093 0.000 0.861 148 R HN 0.540 nan 8.270 nan 0.000 0.442 149 A N 0.861 123.697 122.820 0.027 0.000 1.968 149 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 149 A C 1.899 179.497 177.584 0.024 0.000 1.169 149 A CA 0.942 52.987 52.037 0.014 0.000 0.638 149 A CB -0.105 18.897 19.000 0.002 0.000 0.812 149 A HN 0.202 nan 8.150 nan 0.000 0.446 150 R N -0.878 119.644 120.500 0.036 0.000 2.290 150 R HA 0.157 4.497 4.340 -0.000 0.000 0.197 150 R C -0.355 175.967 176.300 0.037 0.000 0.913 150 R CA -0.017 56.104 56.100 0.036 0.000 1.040 150 R CB 0.250 30.572 30.300 0.037 0.000 0.992 150 R HN 0.259 nan 8.270 nan 0.000 0.500 151 V N 3.188 123.129 119.914 0.046 0.000 2.381 151 V HA 0.006 4.126 4.120 -0.000 0.000 0.257 151 V C 0.834 176.947 176.094 0.030 0.000 1.057 151 V CA 0.500 62.823 62.300 0.038 0.000 1.013 151 V CB 0.918 32.781 31.823 0.065 0.000 1.069 151 V HN 0.106 nan 8.190 nan 0.000 0.484 152 K N 4.877 125.288 120.400 0.019 0.000 2.379 152 K HA 0.173 4.492 4.320 -0.000 0.000 0.194 152 K C 0.665 177.271 176.600 0.011 0.000 1.031 152 K CA 0.371 56.667 56.287 0.016 0.000 1.037 152 K CB 0.178 32.687 32.500 0.015 0.000 0.824 152 K HN 0.831 nan 8.250 nan 0.000 0.516 153 R N -1.873 118.632 120.500 0.008 0.000 2.739 153 R HA 0.367 4.707 4.340 -0.000 0.000 0.266 153 R C -1.620 174.679 176.300 -0.002 0.000 1.044 153 R CA -0.711 55.391 56.100 0.003 0.000 0.885 153 R CB 0.805 31.104 30.300 -0.002 0.000 1.260 153 R HN -0.228 nan 8.270 nan 0.000 0.477 154 V N 3.298 123.211 119.914 -0.002 0.000 2.443 154 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 154 V C -0.413 175.671 176.094 -0.018 0.000 1.021 154 V CA -0.620 61.674 62.300 -0.009 0.000 0.848 154 V CB 1.474 33.301 31.823 0.006 0.000 0.998 154 V HN 0.545 nan 8.190 nan 0.000 0.424 155 L N 6.159 127.364 121.223 -0.029 0.000 2.354 155 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 155 L C -2.581 174.261 176.870 -0.047 0.000 1.005 155 L CA -2.135 52.684 54.840 -0.035 0.000 0.819 155 L CB 2.788 44.827 42.059 -0.032 0.000 1.311 155 L HN 0.367 nan 8.230 nan 0.000 0.423 156 P HA 0.287 nan 4.420 nan 0.000 0.269 156 P C -1.022 176.244 177.300 -0.056 0.000 1.215 156 P CA 0.036 63.088 63.100 -0.080 0.000 0.780 156 P CB 0.989 32.628 31.700 -0.102 0.000 0.898 157 I N 1.172 121.720 120.570 -0.037 0.000 2.775 157 I HA 0.387 4.556 4.170 -0.000 0.000 0.295 157 I C -1.851 174.313 176.117 0.080 0.000 1.287 157 I CA -0.641 60.657 61.300 -0.003 0.000 1.029 157 I CB 2.477 40.462 38.000 -0.025 0.000 1.282 157 I HN 0.173 nan 8.210 nan 0.000 0.426 158 D N 5.678 126.117 120.400 0.065 0.000 2.476 158 D HA 0.228 4.868 4.640 -0.000 0.000 0.251 158 D C 0.618 176.906 176.300 -0.020 0.000 1.291 158 D CA -0.386 53.672 54.000 0.096 0.000 0.939 158 D CB 1.977 42.892 40.800 0.192 0.000 1.221 158 D HN 0.347 nan 8.370 nan 0.000 0.567 159 V N 2.307 122.134 119.914 -0.145 0.000 3.078 159 V HA -0.064 4.056 4.120 -0.000 0.000 0.265 159 V C 1.429 177.528 176.094 0.009 0.000 1.122 159 V CA 1.062 63.286 62.300 -0.127 0.000 1.141 159 V CB -0.731 30.955 31.823 -0.228 0.000 0.735 159 V HN 0.513 nan 8.190 nan 0.000 0.498 160 H N -0.117 119.027 119.070 0.123 0.000 2.535 160 H HA 0.229 4.785 4.556 -0.000 0.000 0.273 160 H C 0.847 176.223 175.328 0.081 0.000 0.983 160 H CA 0.454 56.612 56.048 0.184 0.000 1.238 160 H CB 0.085 29.896 29.762 0.082 0.000 1.412 160 H HN 0.521 nan 8.280 nan 0.000 0.562 161 Q N 0.898 120.715 119.800 0.027 0.000 2.299 161 Q HA 0.099 4.439 4.340 -0.000 0.000 0.246 161 Q C -1.586 174.079 176.000 -0.559 0.000 0.935 161 Q CA -1.962 53.739 55.803 -0.171 0.000 0.887 161 Q CB 0.777 29.473 28.738 -0.069 0.000 1.223 161 Q HN 0.113 nan 8.270 nan 0.000 0.439 162 P HA -0.141 nan 4.420 nan 0.000 0.218 162 P C -0.297 176.843 177.300 -0.268 0.000 1.148 162 P CA 1.428 64.179 63.100 -0.583 0.000 0.822 162 P CB 0.394 31.942 31.700 -0.253 0.000 0.784 163 Q N -0.991 118.706 119.800 -0.172 0.000 2.506 163 Q HA 0.196 4.536 4.340 -0.000 0.000 0.242 163 Q C -1.968 173.990 176.000 -0.071 0.000 1.060 163 Q CA -1.858 53.892 55.803 -0.087 0.000 0.826 163 Q CB 1.110 29.813 28.738 -0.058 0.000 1.169 163 Q HN 0.113 nan 8.270 nan 0.000 0.521 164 P HA -0.170 nan 4.420 nan 0.000 0.218 164 P C 0.598 177.882 177.300 -0.026 0.000 1.148 164 P CA 1.192 64.272 63.100 -0.033 0.000 0.822 164 P CB 0.340 32.030 31.700 -0.016 0.000 0.784 165 L N -2.835 118.371 121.223 -0.027 0.000 2.592 165 L HA 0.298 4.637 4.340 -0.000 0.000 0.227 165 L C 1.149 178.003 176.870 -0.027 0.000 1.127 165 L CA 0.115 54.939 54.840 -0.026 0.000 0.884 165 L CB -0.750 41.294 42.059 -0.025 0.000 1.065 165 L HN 0.100 nan 8.230 nan 0.000 0.457 166 G N 0.246 109.029 108.800 -0.029 0.000 2.685 166 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.387 166 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.387 166 G C -0.586 174.299 174.900 -0.025 0.000 1.324 166 G CA -0.490 44.594 45.100 -0.027 0.000 0.878 166 G HN 0.309 nan 8.290 nan 0.000 0.527 167 A N -0.589 122.218 122.820 -0.022 0.000 2.290 167 A HA 0.858 5.177 4.320 -0.000 0.000 0.310 167 A C 1.536 179.111 177.584 -0.015 0.000 1.202 167 A CA 1.283 53.309 52.037 -0.019 0.000 0.837 167 A CB 0.687 19.676 19.000 -0.018 0.000 1.139 167 A HN 2.917 nan 8.150 nan 0.000 0.509 168 G N 1.890 110.682 108.800 -0.013 0.000 2.225 168 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.264 168 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.264 168 G C 0.479 175.372 174.900 -0.012 0.000 1.060 168 G CA 0.684 45.778 45.100 -0.011 0.000 0.833 168 G HN 2.117 nan 8.290 nan 0.000 0.498 169 S N -0.526 115.166 115.700 -0.013 0.000 2.584 169 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 169 S C -0.183 174.410 174.600 -0.011 0.000 1.346 169 S CA -0.208 57.984 58.200 -0.014 0.000 1.018 169 S CB 1.416 64.606 63.200 -0.017 0.000 0.899 169 S HN 0.050 nan 8.310 nan 0.000 0.542 170 P HA 0.175 nan 4.420 nan 0.000 0.221 170 P C 0.318 177.615 177.300 -0.005 0.000 1.150 170 P CA 0.913 64.008 63.100 -0.007 0.000 0.800 170 P CB -0.347 31.348 31.700 -0.008 0.000 0.787 171 A N 1.261 124.076 122.820 -0.008 0.000 2.498 171 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 171 A C -2.104 175.479 177.584 -0.001 0.000 1.068 171 A CA -0.849 51.184 52.037 -0.007 0.000 0.766 171 A CB -0.954 18.039 19.000 -0.013 0.000 1.003 171 A HN 0.052 nan 8.150 nan 0.000 0.497 172 P HA 0.315 nan 4.420 nan 0.000 0.269 172 P C -0.979 176.328 177.300 0.012 0.000 1.252 172 P CA 0.510 63.618 63.100 0.012 0.000 0.780 172 P CB 0.217 31.930 31.700 0.022 0.000 0.829 173 L N 5.726 126.955 121.223 0.010 0.000 2.362 173 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 173 L C -1.674 175.203 176.870 0.013 0.000 1.002 173 L CA -2.008 52.838 54.840 0.009 0.000 0.818 173 L CB 1.793 43.854 42.059 0.002 0.000 1.298 173 L HN 0.258 nan 8.230 nan 0.000 0.420 174 P HA 0.451 nan 4.420 nan 0.000 0.279 174 P C -0.856 176.462 177.300 0.030 0.000 1.252 174 P CA -0.503 62.607 63.100 0.017 0.000 0.811 174 P CB 1.343 33.052 31.700 0.015 0.000 1.035 175 A N 1.012 123.849 122.820 0.028 0.000 2.287 175 A HA 0.194 4.514 4.320 -0.000 0.000 0.273 175 A C 0.935 178.564 177.584 0.073 0.000 1.091 175 A CA -0.372 51.688 52.037 0.038 0.000 0.817 175 A CB -0.019 18.983 19.000 0.003 0.000 1.069 175 A HN 0.591 nan 8.150 nan 0.000 0.492 176 D N -0.079 120.394 120.400 0.123 0.000 2.289 176 D HA 0.289 4.928 4.640 -0.000 0.000 0.207 176 D C 0.537 176.968 176.300 0.217 0.000 0.966 176 D CA 1.705 55.830 54.000 0.208 0.000 0.868 176 D CB 0.227 41.230 40.800 0.339 0.000 0.943 176 D HN 0.696 nan 8.370 nan 0.000 0.514 177 A N 0.117 122.980 122.820 0.072 0.000 2.604 177 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 177 A C -1.574 175.955 177.584 -0.090 0.000 1.067 177 A CA -0.628 51.418 52.037 0.015 0.000 0.683 177 A CB 1.126 20.096 19.000 -0.049 0.000 1.281 177 A HN 0.031 nan 8.150 nan 0.000 0.407 178 L N 1.198 122.402 121.223 -0.033 0.000 2.346 178 L HA 0.758 5.098 4.340 -0.000 0.000 0.274 178 L C -0.850 175.974 176.870 -0.076 0.000 1.007 178 L CA -1.110 53.694 54.840 -0.061 0.000 0.818 178 L CB 2.017 44.066 42.059 -0.017 0.000 1.284 178 L HN 0.486 nan 8.230 nan 0.000 0.424 179 V N 1.168 121.024 119.914 -0.097 0.000 2.680 179 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 179 V C -0.446 175.589 176.094 -0.098 0.000 1.052 179 V CA -0.448 61.800 62.300 -0.087 0.000 0.908 179 V CB 2.033 33.807 31.823 -0.081 0.000 1.001 179 V HN 0.770 nan 8.190 nan 0.000 0.431 180 S N 2.492 118.134 115.700 -0.098 0.000 2.626 180 S HA 0.766 5.235 4.470 -0.000 0.000 0.275 180 S C -0.930 173.609 174.600 -0.101 0.000 1.175 180 S CA 0.037 58.180 58.200 -0.096 0.000 0.982 180 S CB 1.280 64.424 63.200 -0.093 0.000 1.093 180 S HN 1.289 nan 8.310 nan 0.000 0.472 181 A N 3.251 126.034 122.820 -0.063 0.000 2.319 181 A HA 0.785 5.104 4.320 -0.000 0.000 0.310 181 A C -0.135 177.527 177.584 0.130 0.000 1.152 181 A CA -0.538 51.475 52.037 -0.040 0.000 0.783 181 A CB -0.325 18.770 19.000 0.158 0.000 1.184 181 A HN 1.423 nan 8.150 nan 0.000 0.474 182 F N 0.382 120.346 119.950 0.023 0.000 3.091 182 F HA -0.297 4.230 4.527 -0.000 0.000 0.288 182 F C 1.480 177.308 175.800 0.047 0.000 0.907 182 F CA 0.882 58.905 58.000 0.039 0.000 1.028 182 F CB -1.762 37.283 39.000 0.075 0.000 1.022 182 F HN 0.700 nan 8.300 nan 0.000 0.665 183 C N -0.280 119.091 119.300 0.119 0.000 2.598 183 C HA 0.180 4.640 4.460 -0.000 0.000 0.291 183 C C 2.573 177.607 174.990 0.072 0.000 1.437 183 C CA 0.839 59.890 59.018 0.055 0.000 1.864 183 C CB -1.035 26.684 27.740 -0.034 0.000 2.068 183 C HN 0.518 nan 8.230 nan 0.000 0.618 184 L N 2.215 123.472 121.223 0.057 0.000 1.990 184 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 184 L C 2.860 179.920 176.870 0.316 0.000 1.072 184 L CA 2.514 57.380 54.840 0.043 0.000 0.755 184 L CB -1.118 40.807 42.059 -0.223 0.000 0.889 184 L HN 0.616 nan 8.230 nan 0.000 0.432 185 E N 0.996 121.500 120.200 0.508 0.000 2.338 185 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 185 E C 1.793 178.588 176.600 0.325 0.000 1.007 185 E CA 1.299 57.970 56.400 0.452 0.000 0.849 185 E CB -0.061 29.829 29.700 0.316 0.000 0.774 185 E HN 0.438 nan 8.360 nan 0.000 0.506 186 A N 1.309 124.315 122.820 0.311 0.000 2.218 186 A HA 0.156 4.476 4.320 -0.000 0.000 0.209 186 A C 1.947 179.779 177.584 0.413 0.000 1.168 186 A CA 0.740 53.006 52.037 0.382 0.000 0.804 186 A CB 0.026 19.261 19.000 0.391 0.000 0.834 186 A HN 0.284 nan 8.150 nan 0.000 0.482 187 V N -4.541 115.539 119.914 0.277 0.000 3.398 187 V HA 0.371 4.490 4.120 -0.000 0.000 0.298 187 V C 0.065 176.346 176.094 0.312 0.000 1.496 187 V CA 0.114 62.552 62.300 0.230 0.000 1.044 187 V CB 0.039 31.821 31.823 -0.067 0.000 0.880 187 V HN 0.114 nan 8.190 nan 0.000 0.443 188 S N 3.582 119.466 115.700 0.306 0.000 2.456 188 S HA 0.532 5.002 4.470 -0.000 0.000 0.316 188 S C -1.640 173.084 174.600 0.207 0.000 1.089 188 S CA -0.708 57.675 58.200 0.305 0.000 1.101 188 S CB 1.895 65.310 63.200 0.358 0.000 0.995 188 S HN 0.382 nan 8.310 nan 0.000 0.468 189 P HA -0.062 nan 4.420 nan 0.000 0.218 189 P C -0.113 177.239 177.300 0.087 0.000 1.149 189 P CA 1.293 64.449 63.100 0.093 0.000 0.817 189 P CB -0.136 31.589 31.700 0.042 0.000 0.785 190 D N -3.094 117.362 120.400 0.093 0.000 2.677 190 D HA 0.108 4.748 4.640 -0.000 0.000 0.298 190 D C 0.614 176.975 176.300 0.102 0.000 1.250 190 D CA -0.873 53.172 54.000 0.075 0.000 0.888 190 D CB 0.028 40.857 40.800 0.049 0.000 1.397 190 D HN -0.261 nan 8.370 nan 0.000 0.461 191 L N 0.570 121.831 121.223 0.062 0.000 2.083 191 L HA 0.126 4.466 4.340 -0.000 0.000 0.209 191 L C 2.136 179.085 176.870 0.133 0.000 1.083 191 L CA 2.499 57.382 54.840 0.072 0.000 0.752 191 L CB -1.046 41.016 42.059 0.004 0.000 0.899 191 L HN 0.664 nan 8.230 nan 0.000 0.433 192 A N -1.758 121.112 122.820 0.084 0.000 1.933 192 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 192 A C 2.527 180.157 177.584 0.076 0.000 1.175 192 A CA 1.833 53.911 52.037 0.069 0.000 0.628 192 A CB -0.991 18.033 19.000 0.040 0.000 0.814 192 A HN 0.524 nan 8.150 nan 0.000 0.444 193 S N -1.540 114.218 115.700 0.097 0.000 2.368 193 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 193 S C 1.771 176.465 174.600 0.156 0.000 1.029 193 S CA 1.434 59.696 58.200 0.105 0.000 0.988 193 S CB -0.535 62.719 63.200 0.091 0.000 0.838 193 S HN 0.579 nan 8.310 nan 0.000 0.462 194 F N 2.300 122.278 119.950 0.047 0.000 2.095 194 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 194 F C 2.494 178.286 175.800 -0.013 0.000 1.104 194 F CA 2.357 60.377 58.000 0.033 0.000 1.232 194 F CB -0.748 38.269 39.000 0.029 0.000 0.987 194 F HN 0.297 nan 8.300 nan 0.000 0.475 195 Q N 0.729 120.617 119.800 0.148 0.000 2.050 195 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 195 Q C 2.323 178.245 176.000 -0.131 0.000 0.980 195 Q CA 2.004 57.818 55.803 0.019 0.000 0.840 195 Q CB -0.338 28.444 28.738 0.073 0.000 0.898 195 Q HN 0.394 nan 8.270 nan 0.000 0.424 196 R N -0.405 120.010 120.500 -0.141 0.000 2.081 196 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 196 R C 2.303 178.214 176.300 -0.648 0.000 1.131 196 R CA 1.158 57.057 56.100 -0.334 0.000 0.960 196 R CB -0.597 29.577 30.300 -0.210 0.000 0.856 196 R HN 0.378 nan 8.270 nan 0.000 0.436 197 A N 1.384 123.986 122.820 -0.364 0.000 1.908 197 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 197 A C 2.095 179.497 177.584 -0.303 0.000 1.181 197 A CA 1.209 53.069 52.037 -0.295 0.000 0.627 197 A CB -0.516 18.360 19.000 -0.206 0.000 0.818 197 A HN 0.236 nan 8.150 nan 0.000 0.445 198 L N 0.176 121.184 121.223 -0.359 0.000 2.046 198 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 198 L C 1.650 178.448 176.870 -0.120 0.000 1.077 198 L CA 2.527 57.208 54.840 -0.265 0.000 0.747 198 L CB -0.794 41.079 42.059 -0.310 0.000 0.896 198 L HN 0.347 nan 8.230 nan 0.000 0.432 199 D N -1.071 119.234 120.400 -0.159 0.000 2.104 199 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 199 D C 2.024 178.325 176.300 0.002 0.000 0.994 199 D CA 1.923 55.872 54.000 -0.085 0.000 0.830 199 D CB -0.304 40.424 40.800 -0.120 0.000 0.959 199 D HN 0.599 nan 8.370 nan 0.000 0.452 200 H N 0.341 119.396 119.070 -0.026 0.000 2.321 200 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 200 H C 2.397 177.707 175.328 -0.029 0.000 1.087 200 H CA 1.128 57.161 56.048 -0.025 0.000 1.319 200 H CB -0.148 29.598 29.762 -0.027 0.000 1.379 200 H HN 0.238 nan 8.280 nan 0.000 0.501 201 I N -0.888 119.727 120.570 0.076 0.000 2.493 201 I HA -0.125 4.044 4.170 -0.000 0.000 0.254 201 I C 1.667 177.811 176.117 0.046 0.000 1.160 201 I CA 1.321 62.640 61.300 0.031 0.000 1.445 201 I CB -0.337 37.653 38.000 -0.018 0.000 1.086 201 I HN 0.036 nan 8.210 nan 0.000 0.433 202 T N 1.254 115.846 114.554 0.063 0.000 2.915 202 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 202 T C 1.940 176.646 174.700 0.010 0.000 1.071 202 T CA 1.983 64.123 62.100 0.066 0.000 1.132 202 T CB -0.605 68.293 68.868 0.051 0.000 0.878 202 T HN 0.715 nan 8.240 nan 0.000 0.479 203 T N 0.783 115.349 114.554 0.020 0.000 3.007 203 T HA 0.068 4.418 4.350 -0.000 0.000 0.270 203 T C 1.744 176.446 174.700 0.004 0.000 1.107 203 T CA 0.646 62.750 62.100 0.007 0.000 1.118 203 T CB -0.576 68.304 68.868 0.019 0.000 0.889 203 T HN 0.357 nan 8.240 nan 0.000 0.506 204 L N -0.592 120.637 121.223 0.011 0.000 2.509 204 L HA 0.406 4.746 4.340 -0.000 0.000 0.222 204 L C 0.686 177.563 176.870 0.012 0.000 1.123 204 L CA -0.204 54.640 54.840 0.007 0.000 0.856 204 L CB -0.129 41.932 42.059 0.003 0.000 0.985 204 L HN 0.260 nan 8.230 nan 0.000 0.456 205 L N 1.110 122.343 121.223 0.017 0.000 2.309 205 L HA 0.338 4.678 4.340 -0.000 0.000 0.282 205 L C 0.560 177.434 176.870 0.007 0.000 1.036 205 L CA -0.431 54.425 54.840 0.027 0.000 0.806 205 L CB 1.102 43.197 42.059 0.059 0.000 1.220 205 L HN 0.152 nan 8.230 nan 0.000 0.429 206 R N 4.362 124.876 120.500 0.023 0.000 2.694 206 R HA 0.414 4.754 4.340 -0.000 0.000 0.268 206 R C -2.408 173.885 176.300 -0.012 0.000 1.061 206 R CA -1.331 54.776 56.100 0.012 0.000 1.133 206 R CB -0.506 29.816 30.300 0.036 0.000 1.020 206 R HN 0.411 nan 8.270 nan 0.000 0.475 207 P HA 0.024 nan 4.420 nan 0.000 0.266 207 P C 0.424 177.702 177.300 -0.037 0.000 1.195 207 P CA 1.207 64.273 63.100 -0.056 0.000 0.768 207 P CB 0.814 32.485 31.700 -0.048 0.000 0.838 208 G N 1.541 110.301 108.800 -0.066 0.000 2.179 208 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 208 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 208 G C 0.635 175.502 174.900 -0.055 0.000 0.977 208 G CA -0.071 44.994 45.100 -0.058 0.000 0.641 208 G HN 0.897 nan 8.290 nan 0.000 0.533 209 G N -0.782 108.012 108.800 -0.010 0.000 2.537 209 G HA2 0.557 4.517 3.960 -0.000 0.000 0.273 209 G HA3 0.557 4.517 3.960 -0.000 0.000 0.273 209 G C -0.327 174.591 174.900 0.030 0.000 1.189 209 G CA -0.403 44.753 45.100 0.093 0.000 0.881 209 G HN 0.466 nan 8.290 nan 0.000 0.535 210 H N -0.594 118.599 119.070 0.204 0.000 2.499 210 H HA 0.424 4.980 4.556 -0.000 0.000 0.340 210 H C -0.905 174.520 175.328 0.161 0.000 1.148 210 H CA -0.524 55.671 56.048 0.246 0.000 1.215 210 H CB 2.440 32.384 29.762 0.303 0.000 1.529 210 H HN 0.317 nan 8.280 nan 0.000 0.510 211 L N 3.356 124.722 121.223 0.237 0.000 2.356 211 L HA 0.359 4.699 4.340 -0.000 0.000 0.277 211 L C -1.477 175.372 176.870 -0.034 0.000 0.996 211 L CA -0.483 54.381 54.840 0.040 0.000 0.822 211 L CB 1.111 43.095 42.059 -0.125 0.000 1.256 211 L HN 0.457 nan 8.230 nan 0.000 0.413 212 L N 6.156 127.315 121.223 -0.107 0.000 2.280 212 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 212 L C -1.018 175.719 176.870 -0.220 0.000 1.023 212 L CA -0.655 54.049 54.840 -0.228 0.000 0.819 212 L CB 1.548 43.504 42.059 -0.171 0.000 1.212 212 L HN 0.522 nan 8.230 nan 0.000 0.420 213 L N 5.695 126.736 121.223 -0.304 0.000 2.349 213 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 213 L C -0.523 176.238 176.870 -0.183 0.000 0.996 213 L CA -0.034 54.712 54.840 -0.157 0.000 0.825 213 L CB 1.436 43.475 42.059 -0.034 0.000 1.243 213 L HN 0.370 nan 8.230 nan 0.000 0.412 214 I N 4.112 124.512 120.570 -0.283 0.000 2.493 214 I HA 0.867 5.037 4.170 -0.000 0.000 0.298 214 I C 0.415 175.815 176.117 -1.196 0.000 0.998 214 I CA -0.605 60.355 61.300 -0.568 0.000 1.137 214 I CB 1.908 39.728 38.000 -0.301 0.000 1.310 214 I HN 0.712 nan 8.210 nan 0.000 0.445 215 G N 2.963 110.613 108.800 -1.916 0.000 2.576 215 G HA2 0.644 4.603 3.960 -0.000 0.000 0.290 215 G HA3 0.644 4.603 3.960 -0.000 0.000 0.290 215 G C -1.750 172.647 174.900 -0.838 0.000 1.442 215 G CA -0.626 43.529 45.100 -1.574 0.000 0.792 215 G HN 0.766 nan 8.290 nan 0.000 0.491 216 A N -0.277 122.523 122.820 -0.034 0.000 2.354 216 A HA 0.741 5.061 4.320 -0.000 0.000 0.269 216 A C -0.133 177.596 177.584 0.242 0.000 1.109 216 A CA -0.200 51.960 52.037 0.205 0.000 0.800 216 A CB 0.340 19.480 19.000 0.233 0.000 1.045 216 A HN 0.670 nan 8.150 nan 0.000 0.489 217 L N 1.802 123.142 121.223 0.196 0.000 2.317 217 L HA 0.389 4.728 4.340 -0.000 0.000 0.281 217 L C 0.093 176.998 176.870 0.057 0.000 1.024 217 L CA -0.501 54.433 54.840 0.156 0.000 0.810 217 L CB 1.185 43.334 42.059 0.149 0.000 1.240 217 L HN 0.824 nan 8.230 nan 0.000 0.427 218 E N 0.982 121.197 120.200 0.025 0.000 2.360 218 E HA -0.255 4.095 4.350 -0.000 0.000 0.238 218 E C -0.233 176.361 176.600 -0.010 0.000 1.186 218 E CA 0.817 57.216 56.400 -0.002 0.000 0.719 218 E CB -1.116 28.577 29.700 -0.011 0.000 1.236 218 E HN 0.700 nan 8.360 nan 0.000 0.386 219 E N 0.027 120.230 120.200 0.005 0.000 2.179 219 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 219 E C 0.745 177.359 176.600 0.023 0.000 0.945 219 E CA 0.321 56.705 56.400 -0.026 0.000 0.792 219 E CB 0.893 30.586 29.700 -0.011 0.000 1.125 219 E HN 0.085 nan 8.360 nan 0.000 0.397 220 S N 4.237 119.942 115.700 0.009 0.000 2.559 220 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 220 S C -0.134 174.634 174.600 0.280 0.000 1.030 220 S CA -0.757 57.527 58.200 0.139 0.000 0.956 220 S CB 0.101 63.406 63.200 0.176 0.000 0.900 220 S HN 0.613 nan 8.310 nan 0.000 0.510 221 W N 0.382 121.759 121.300 0.128 0.000 3.248 221 W HA 0.658 5.318 4.660 -0.000 0.000 0.311 221 W C -2.086 174.569 176.519 0.226 0.000 1.258 221 W CA -1.608 55.816 57.345 0.132 0.000 1.191 221 W CB 0.209 29.697 29.460 0.047 0.000 1.389 221 W HN 0.161 nan 8.180 nan 0.000 0.561 222 Y N 0.361 120.882 120.300 0.368 0.000 2.625 222 Y HA 0.803 5.353 4.550 -0.000 0.000 0.338 222 Y C -1.819 174.294 175.900 0.355 0.000 1.123 222 Y CA -1.784 56.475 58.100 0.264 0.000 1.046 222 Y CB 1.518 40.032 38.460 0.090 0.000 1.299 222 Y HN 0.375 nan 8.280 nan 0.000 0.464 223 L N 2.699 124.095 121.223 0.288 0.000 2.317 223 L HA 0.836 5.176 4.340 -0.000 0.000 0.281 223 L C -0.227 176.668 176.870 0.041 0.000 1.024 223 L CA -1.121 53.772 54.840 0.089 0.000 0.810 223 L CB 2.044 44.197 42.059 0.156 0.000 1.240 223 L HN 0.948 nan 8.230 nan 0.000 0.427 224 A N 2.530 125.280 122.820 -0.117 0.000 3.355 224 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 224 A C 0.446 177.911 177.584 -0.197 0.000 0.973 224 A CA 0.170 52.091 52.037 -0.193 0.000 0.933 224 A CB 0.157 18.835 19.000 -0.537 0.000 1.138 224 A HN 1.005 nan 8.150 nan 0.000 0.490 225 G N 0.573 109.312 108.800 -0.100 0.000 2.669 225 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.250 225 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.250 225 G C 0.727 175.588 174.900 -0.065 0.000 1.247 225 G CA 0.302 45.358 45.100 -0.073 0.000 0.958 225 G HN 0.315 nan 8.290 nan 0.000 0.559 226 E N 1.378 121.542 120.200 -0.059 0.000 2.158 226 E HA 0.274 4.623 4.350 -0.000 0.000 0.191 226 E C 1.781 178.336 176.600 -0.074 0.000 0.982 226 E CA 0.977 57.345 56.400 -0.054 0.000 0.823 226 E CB -0.429 29.251 29.700 -0.034 0.000 0.766 226 E HN 1.100 nan 8.360 nan 0.000 0.468 227 A N 2.140 124.906 122.820 -0.091 0.000 2.444 227 A HA 0.176 4.495 4.320 -0.000 0.000 0.273 227 A C 0.331 177.812 177.584 -0.172 0.000 1.136 227 A CA 0.006 51.968 52.037 -0.126 0.000 0.799 227 A CB -0.260 18.665 19.000 -0.125 0.000 1.081 227 A HN 0.046 nan 8.150 nan 0.000 0.509 228 R N 3.498 123.901 120.500 -0.163 0.000 2.275 228 R HA 0.540 4.880 4.340 -0.000 0.000 0.326 228 R C -1.484 174.711 176.300 -0.175 0.000 0.973 228 R CA -0.447 55.556 56.100 -0.161 0.000 0.854 228 R CB 0.193 30.399 30.300 -0.157 0.000 1.156 228 R HN 0.609 nan 8.270 nan 0.000 0.487 229 L N 2.503 123.558 121.223 -0.280 0.000 2.360 229 L HA 0.458 4.797 4.340 -0.000 0.000 0.271 229 L C 0.355 177.224 176.870 -0.001 0.000 1.057 229 L CA -0.525 54.160 54.840 -0.257 0.000 0.803 229 L CB 1.936 43.669 42.059 -0.543 0.000 1.207 229 L HN 0.508 nan 8.230 nan 0.000 0.445 230 T N 1.616 116.206 114.554 0.059 0.000 2.806 230 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 230 T C -0.314 174.515 174.700 0.214 0.000 0.966 230 T CA -0.356 61.836 62.100 0.152 0.000 1.060 230 T CB 1.146 70.078 68.868 0.106 0.000 0.927 230 T HN 0.255 nan 8.240 nan 0.000 0.485 231 V N 3.495 123.553 119.914 0.239 0.000 2.680 231 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 231 V C 0.068 176.262 176.094 0.166 0.000 1.052 231 V CA -0.986 61.459 62.300 0.241 0.000 0.908 231 V CB 2.099 34.081 31.823 0.265 0.000 1.001 231 V HN 0.669 nan 8.190 nan 0.000 0.431 232 V N 7.420 127.422 119.914 0.147 0.000 2.439 232 V HA 0.339 4.459 4.120 -0.000 0.000 0.271 232 V C -1.950 174.164 176.094 0.033 0.000 1.040 232 V CA -1.571 60.777 62.300 0.080 0.000 1.002 232 V CB 1.413 33.276 31.823 0.066 0.000 1.000 232 V HN 0.826 nan 8.190 nan 0.000 0.477 233 P HA 0.198 nan 4.420 nan 0.000 0.271 233 P C -0.677 176.584 177.300 -0.066 0.000 1.233 233 P CA 0.276 63.374 63.100 -0.004 0.000 0.764 233 P CB 1.025 32.729 31.700 0.007 0.000 0.825 234 V N 1.106 120.961 119.914 -0.098 0.000 2.864 234 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 234 V C 0.172 176.188 176.094 -0.131 0.000 1.073 234 V CA -0.961 61.224 62.300 -0.191 0.000 0.956 234 V CB 1.660 33.237 31.823 -0.410 0.000 1.023 234 V HN 0.618 nan 8.190 nan 0.000 0.435 235 S N 0.888 116.498 115.700 -0.150 0.000 2.745 235 S HA 0.432 4.902 4.470 -0.000 0.000 0.292 235 S C 0.885 175.386 174.600 -0.165 0.000 1.133 235 S CA 0.235 58.370 58.200 -0.109 0.000 0.998 235 S CB 1.561 64.712 63.200 -0.082 0.000 1.087 235 S HN 1.053 nan 8.310 nan 0.000 0.551 236 E N 0.228 120.361 120.200 -0.113 0.000 2.110 236 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 236 E C 1.258 177.770 176.600 -0.147 0.000 0.988 236 E CA 1.257 57.574 56.400 -0.138 0.000 0.804 236 E CB -0.097 29.580 29.700 -0.039 0.000 0.745 236 E HN 0.660 nan 8.360 nan 0.000 0.458 237 E N 0.651 120.790 120.200 -0.102 0.000 2.152 237 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 237 E C 1.839 178.379 176.600 -0.099 0.000 0.983 237 E CA 0.755 57.105 56.400 -0.083 0.000 0.818 237 E CB -0.046 29.621 29.700 -0.054 0.000 0.758 237 E HN 0.452 nan 8.360 nan 0.000 0.467 238 E N 0.299 120.421 120.200 -0.129 0.000 2.150 238 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 238 E C 2.108 178.606 176.600 -0.170 0.000 0.985 238 E CA 0.794 57.108 56.400 -0.142 0.000 0.814 238 E CB 0.164 29.758 29.700 -0.178 0.000 0.752 238 E HN 0.011 nan 8.360 nan 0.000 0.466 239 V N 1.048 120.803 119.914 -0.265 0.000 2.307 239 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 239 V C 2.403 178.398 176.094 -0.165 0.000 1.045 239 V CA 1.707 63.828 62.300 -0.298 0.000 1.024 239 V CB -0.448 30.960 31.823 -0.692 0.000 0.651 239 V HN 0.199 nan 8.190 nan 0.000 0.449 240 R N 0.114 120.523 120.500 -0.150 0.000 2.083 240 R HA -0.247 4.093 4.340 -0.000 0.000 0.237 240 R C 2.360 178.631 176.300 -0.048 0.000 1.137 240 R CA 2.162 58.208 56.100 -0.090 0.000 0.951 240 R CB -0.197 30.061 30.300 -0.070 0.000 0.851 240 R HN 0.541 nan 8.270 nan 0.000 0.434 241 E N 0.402 120.577 120.200 -0.042 0.000 2.072 241 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 241 E C 1.676 178.284 176.600 0.013 0.000 0.985 241 E CA 1.709 58.100 56.400 -0.015 0.000 0.801 241 E CB -0.256 29.432 29.700 -0.019 0.000 0.750 241 E HN 0.414 nan 8.360 nan 0.000 0.452 242 A N 0.552 123.392 122.820 0.034 0.000 1.908 242 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 242 A C 2.354 179.979 177.584 0.068 0.000 1.181 242 A CA 1.552 53.639 52.037 0.083 0.000 0.627 242 A CB -0.804 18.326 19.000 0.218 0.000 0.818 242 A HN 0.354 nan 8.150 nan 0.000 0.445 243 L N -0.816 120.429 121.223 0.036 0.000 2.017 243 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 243 L C 2.570 179.532 176.870 0.153 0.000 1.073 243 L CA 1.192 56.062 54.840 0.051 0.000 0.745 243 L CB -0.557 41.453 42.059 -0.081 0.000 0.894 243 L HN 0.249 nan 8.230 nan 0.000 0.432 244 V N -0.236 119.719 119.914 0.069 0.000 2.332 244 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 244 V C 2.657 178.777 176.094 0.043 0.000 1.055 244 V CA 1.883 64.213 62.300 0.051 0.000 1.038 244 V CB -0.551 31.281 31.823 0.014 0.000 0.651 244 V HN 0.389 nan 8.190 nan 0.000 0.450 245 R N 0.038 120.562 120.500 0.040 0.000 2.127 245 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 245 R C 2.226 178.540 176.300 0.025 0.000 1.134 245 R CA 1.637 57.753 56.100 0.026 0.000 0.975 245 R CB -0.329 29.988 30.300 0.027 0.000 0.865 245 R HN 0.460 nan 8.270 nan 0.000 0.447 246 S N -1.457 114.283 115.700 0.067 0.000 2.558 246 S HA 0.198 4.668 4.470 -0.000 0.000 0.217 246 S C 0.693 175.249 174.600 -0.072 0.000 0.975 246 S CA 0.622 58.852 58.200 0.050 0.000 0.912 246 S CB 1.029 64.339 63.200 0.183 0.000 0.776 246 S HN 0.656 nan 8.310 nan 0.000 0.526 247 G N 0.677 109.439 108.800 -0.064 0.000 2.167 247 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.194 247 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.194 247 G C -0.397 174.334 174.900 -0.281 0.000 1.027 247 G CA -0.596 44.400 45.100 -0.173 0.000 0.717 247 G HN 0.435 nan 8.290 nan 0.000 0.501 248 Y N -0.233 120.030 120.300 -0.061 0.000 2.420 248 Y HA 0.639 5.188 4.550 -0.001 0.000 0.334 248 Y C 0.658 176.506 175.900 -0.087 0.000 1.094 248 Y CA -0.867 57.186 58.100 -0.078 0.000 1.126 248 Y CB 1.496 39.912 38.460 -0.074 0.000 1.217 248 Y HN 0.097 nan 8.280 nan 0.000 0.462 249 K N 1.856 122.289 120.400 0.055 0.000 2.201 249 K HA 0.497 4.817 4.320 -0.000 0.000 0.278 249 K C -1.368 175.199 176.600 -0.055 0.000 1.027 249 K CA -0.479 55.794 56.287 -0.024 0.000 0.909 249 K CB 0.749 33.202 32.500 -0.078 0.000 1.062 249 K HN 0.512 nan 8.250 nan 0.000 0.465 250 V N 6.587 126.457 119.914 -0.073 0.000 2.408 250 V HA 0.149 4.269 4.120 -0.000 0.000 0.267 250 V C 1.186 177.172 176.094 -0.180 0.000 1.047 250 V CA -0.377 61.856 62.300 -0.112 0.000 0.937 250 V CB 0.949 32.728 31.823 -0.073 0.000 0.999 250 V HN 0.816 nan 8.190 nan 0.000 0.472 251 R N 2.223 122.532 120.500 -0.319 0.000 2.156 251 R HA 0.220 4.560 4.340 -0.000 0.000 0.207 251 R C -0.028 176.126 176.300 -0.245 0.000 1.040 251 R CA 0.361 56.173 56.100 -0.480 0.000 1.013 251 R CB 0.264 29.832 30.300 -1.219 0.000 0.931 251 R HN 0.745 nan 8.270 nan 0.000 0.465 252 D N -0.613 119.747 120.400 -0.067 0.000 2.837 252 D HA 0.330 4.970 4.640 -0.000 0.000 0.220 252 D C -1.981 174.403 176.300 0.141 0.000 1.236 252 D CA -0.566 53.516 54.000 0.138 0.000 0.838 252 D CB 1.496 42.535 40.800 0.399 0.000 1.647 252 D HN -0.175 nan 8.370 nan 0.000 0.486 253 L N 3.761 125.085 121.223 0.168 0.000 2.620 253 L HA 0.479 4.819 4.340 -0.000 0.000 0.261 253 L C -1.259 175.767 176.870 0.261 0.000 0.978 253 L CA -0.288 54.661 54.840 0.182 0.000 0.897 253 L CB 0.904 43.009 42.059 0.077 0.000 1.207 253 L HN 0.536 nan 8.230 nan 0.000 0.425 254 R N 1.887 122.634 120.500 0.412 0.000 2.787 254 R HA 0.909 5.249 4.340 -0.000 0.000 0.271 254 R C -0.925 175.711 176.300 0.561 0.000 0.993 254 R CA -0.819 55.558 56.100 0.462 0.000 0.993 254 R CB 1.634 32.238 30.300 0.507 0.000 1.155 254 R HN 0.417 nan 8.270 nan 0.000 0.486 255 T N 1.403 116.214 114.554 0.429 0.000 2.848 255 T HA 0.258 4.607 4.350 -0.000 0.000 0.285 255 T C -1.726 172.992 174.700 0.030 0.000 0.995 255 T CA -0.521 61.727 62.100 0.246 0.000 0.970 255 T CB 0.810 69.757 68.868 0.131 0.000 0.976 255 T HN 0.500 nan 8.240 nan 0.000 0.441 256 Y N 3.944 123.933 120.300 -0.519 0.000 2.331 256 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 256 Y C -0.688 174.955 175.900 -0.428 0.000 0.992 256 Y CA -1.143 56.450 58.100 -0.844 0.000 1.121 256 Y CB 0.567 37.921 38.460 -1.843 0.000 1.184 256 Y HN 0.566 nan 8.280 nan 0.000 0.469 257 I N 7.705 127.824 120.570 -0.753 0.000 2.325 257 I HA 0.149 4.318 4.170 -0.000 0.000 0.291 257 I C -0.126 175.563 176.117 -0.713 0.000 1.019 257 I CA -0.670 60.316 61.300 -0.524 0.000 1.302 257 I CB 1.160 38.954 38.000 -0.343 0.000 1.401 257 I HN 0.662 nan 8.210 nan 0.000 0.485 258 M N 10.153 129.544 119.600 -0.349 0.000 2.307 258 M HA 0.238 4.717 4.480 -0.000 0.000 0.346 258 M C -2.281 173.895 176.300 -0.207 0.000 1.552 258 M CA -1.246 53.933 55.300 -0.203 0.000 1.116 258 M CB -0.051 32.500 32.600 -0.082 0.000 1.889 258 M HN 0.180 nan 8.290 nan 0.000 0.460 259 P HA 0.147 nan 4.420 nan 0.000 0.269 259 P C -0.208 177.034 177.300 -0.096 0.000 1.209 259 P CA -0.056 62.980 63.100 -0.107 0.000 0.776 259 P CB 0.556 32.255 31.700 -0.002 0.000 0.876 260 A N 2.696 125.495 122.820 -0.035 0.000 1.978 260 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 260 A C 1.864 179.441 177.584 -0.012 0.000 1.170 260 A CA 1.657 53.679 52.037 -0.026 0.000 0.636 260 A CB -1.501 17.498 19.000 -0.001 0.000 0.810 260 A HN 0.820 nan 8.150 nan 0.000 0.448 261 H N -0.960 118.089 119.070 -0.036 0.000 2.559 261 H HA 0.169 4.725 4.556 -0.000 0.000 0.273 261 H C 1.138 176.447 175.328 -0.032 0.000 1.000 261 H CA 0.957 56.987 56.048 -0.029 0.000 1.195 261 H CB -0.234 29.513 29.762 -0.025 0.000 1.368 261 H HN 0.447 nan 8.280 nan 0.000 0.592 262 L N 0.756 121.652 121.223 -0.546 0.000 2.667 262 L HA 0.120 4.460 4.340 -0.000 0.000 0.232 262 L C 0.431 177.166 176.870 -0.226 0.000 1.138 262 L CA -0.088 54.486 54.840 -0.442 0.000 0.921 262 L CB 0.329 42.128 42.059 -0.435 0.000 1.180 262 L HN 0.066 nan 8.230 nan 0.000 0.487 263 Q N 1.028 120.732 119.800 -0.159 0.000 2.490 263 Q HA 0.072 4.412 4.340 -0.000 0.000 0.226 263 Q C 0.948 176.904 176.000 -0.074 0.000 1.132 263 Q CA 0.010 55.745 55.803 -0.112 0.000 0.928 263 Q CB 0.507 29.194 28.738 -0.085 0.000 1.299 263 Q HN 0.236 nan 8.270 nan 0.000 0.528 264 T N -0.679 113.827 114.554 -0.080 0.000 3.086 264 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 264 T C 1.203 175.906 174.700 0.005 0.000 1.074 264 T CA 0.154 62.228 62.100 -0.043 0.000 0.988 264 T CB 0.275 69.105 68.868 -0.064 0.000 0.988 264 T HN 0.708 nan 8.240 nan 0.000 0.530 265 G N 1.313 110.128 108.800 0.025 0.000 2.157 265 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 265 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 265 G C 0.858 175.893 174.900 0.226 0.000 0.979 265 G CA 0.409 45.596 45.100 0.146 0.000 0.650 265 G HN 1.242 nan 8.290 nan 0.000 0.529 266 V N -1.737 118.223 119.914 0.077 0.000 3.541 266 V HA 0.501 4.621 4.120 -0.000 0.000 0.267 266 V C 0.446 176.559 176.094 0.031 0.000 1.213 266 V CA 1.356 63.721 62.300 0.109 0.000 1.149 266 V CB -0.389 31.435 31.823 0.001 0.000 0.822 266 V HN 0.911 nan 8.190 nan 0.000 0.462 267 D N -0.903 119.277 120.400 -0.367 0.000 2.769 267 D HA 0.208 4.848 4.640 -0.000 0.000 0.309 267 D C -0.936 174.692 176.300 -1.119 0.000 1.315 267 D CA 0.162 53.586 54.000 -0.959 0.000 0.780 267 D CB 0.182 40.747 40.800 -0.391 0.000 1.312 267 D HN 0.130 nan 8.370 nan 0.000 0.437 268 D N -0.132 119.571 120.400 -1.161 0.000 2.670 268 D HA 0.182 4.822 4.640 -0.000 0.000 0.255 268 D C -0.130 175.970 176.300 -0.334 0.000 1.286 268 D CA -0.469 53.160 54.000 -0.618 0.000 0.830 268 D CB -0.069 40.416 40.800 -0.525 0.000 1.065 268 D HN 0.253 nan 8.370 nan 0.000 0.486 269 V N 1.184 120.926 119.914 -0.287 0.000 2.673 269 V HA -0.000 4.119 4.120 -0.000 0.000 0.303 269 V C 0.923 176.951 176.094 -0.110 0.000 1.046 269 V CA 0.326 62.535 62.300 -0.152 0.000 1.126 269 V CB 1.051 32.800 31.823 -0.123 0.000 0.934 269 V HN 0.074 nan 8.190 nan 0.000 0.487 270 K N 4.810 125.170 120.400 -0.067 0.000 2.308 270 K HA 0.381 4.701 4.320 -0.000 0.000 0.197 270 K C 0.523 177.088 176.600 -0.059 0.000 1.049 270 K CA 0.968 57.217 56.287 -0.063 0.000 0.991 270 K CB 0.710 33.182 32.500 -0.048 0.000 0.836 270 K HN 0.867 nan 8.250 nan 0.000 0.500 271 G N -0.277 108.513 108.800 -0.017 0.000 2.488 271 G HA2 0.446 4.406 3.960 -0.000 0.000 0.301 271 G HA3 0.446 4.406 3.960 -0.000 0.000 0.301 271 G C -1.734 173.209 174.900 0.072 0.000 1.339 271 G CA -0.573 44.526 45.100 -0.002 0.000 0.803 271 G HN -0.164 nan 8.290 nan 0.000 0.482 272 V N 0.367 120.318 119.914 0.062 0.000 2.656 272 V HA 0.730 4.849 4.120 -0.000 0.000 0.307 272 V C -0.805 175.369 176.094 0.133 0.000 1.051 272 V CA -0.710 61.631 62.300 0.068 0.000 0.893 272 V CB 1.407 33.268 31.823 0.064 0.000 0.999 272 V HN 0.916 nan 8.190 nan 0.000 0.426 273 F N 2.959 123.019 119.950 0.183 0.000 2.492 273 F HA 0.864 5.391 4.527 -0.001 0.000 0.327 273 F C -1.208 174.835 175.800 0.406 0.000 1.079 273 F CA -1.624 56.542 58.000 0.276 0.000 0.967 273 F CB 1.432 40.507 39.000 0.124 0.000 1.169 273 F HN 0.398 nan 8.300 nan 0.000 0.472 274 F N 2.958 123.229 119.950 0.534 0.000 2.507 274 F HA 0.810 5.337 4.527 -0.001 0.000 0.328 274 F C -1.176 174.804 175.800 0.300 0.000 1.136 274 F CA -0.983 57.181 58.000 0.272 0.000 0.930 274 F CB 1.242 40.260 39.000 0.029 0.000 1.166 274 F HN 0.926 nan 8.300 nan 0.000 0.436 275 A N 5.730 128.321 122.820 -0.381 0.000 2.318 275 A HA 0.540 4.860 4.320 -0.000 0.000 0.317 275 A C -2.152 175.096 177.584 -0.561 0.000 1.159 275 A CA -0.462 51.395 52.037 -0.299 0.000 0.799 275 A CB 0.479 19.428 19.000 -0.086 0.000 1.194 275 A HN 0.830 nan 8.150 nan 0.000 0.479 276 W N 3.436 124.446 121.300 -0.483 0.000 2.294 276 W HA 0.672 5.331 4.660 -0.001 0.000 0.314 276 W C -0.541 175.887 176.519 -0.152 0.000 1.044 276 W CA -1.238 55.926 57.345 -0.301 0.000 1.284 276 W CB 0.908 30.311 29.460 -0.094 0.000 1.231 276 W HN 0.925 nan 8.180 nan 0.000 0.419 277 A N 5.310 128.204 122.820 0.123 0.000 2.435 277 A HA 0.660 4.980 4.320 -0.000 0.000 0.304 277 A C -1.443 176.206 177.584 0.108 0.000 1.064 277 A CA -0.763 51.241 52.037 -0.056 0.000 0.727 277 A CB 1.926 20.742 19.000 -0.307 0.000 1.284 277 A HN 0.612 nan 8.150 nan 0.000 0.415 278 Q N 1.409 121.247 119.800 0.063 0.000 2.325 278 Q HA 0.395 4.734 4.340 -0.000 0.000 0.270 278 Q C -0.646 175.382 176.000 0.047 0.000 1.020 278 Q CA -0.612 55.157 55.803 -0.056 0.000 0.785 278 Q CB 1.260 29.802 28.738 -0.326 0.000 1.259 278 Q HN 0.706 nan 8.270 nan 0.000 0.452 279 K N 3.073 123.452 120.400 -0.036 0.000 2.416 279 K HA 0.119 4.439 4.320 -0.000 0.000 0.283 279 K C -0.788 175.677 176.600 -0.224 0.000 1.037 279 K CA -0.293 55.791 56.287 -0.338 0.000 0.995 279 K CB 0.634 32.919 32.500 -0.358 0.000 0.938 279 K HN 0.462 nan 8.250 nan 0.000 0.475 280 V N 4.224 123.999 119.914 -0.231 0.000 2.485 280 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 280 V C 0.885 176.906 176.094 -0.122 0.000 1.022 280 V CA 1.151 63.363 62.300 -0.145 0.000 1.067 280 V CB 0.262 32.011 31.823 -0.124 0.000 0.967 280 V HN 1.063 nan 8.190 nan 0.000 0.479 281 G N 0.000 108.748 108.800 -0.087 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925