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 3kpv_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 0.008 0.000 1.155 14 P CA 0.000 63.105 63.100 0.009 0.000 0.800 14 P CB 0.000 31.704 31.700 0.007 0.000 0.726 15 D N 0.847 121.250 120.400 0.006 0.000 2.317 15 D HA 0.277 4.917 4.640 -0.000 0.000 0.252 15 D C 0.818 177.116 176.300 -0.004 0.000 1.174 15 D CA 0.428 54.430 54.000 0.004 0.000 0.866 15 D CB 1.191 41.994 40.800 0.004 0.000 1.127 15 D HN 0.391 nan 8.370 nan 0.000 0.467 16 S N 2.319 118.015 115.700 -0.007 0.000 2.503 16 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 16 S C 1.910 176.483 174.600 -0.045 0.000 0.999 16 S CA 0.254 58.435 58.200 -0.030 0.000 0.914 16 S CB 0.354 63.538 63.200 -0.027 0.000 0.782 16 S HN 0.460 nan 8.310 nan 0.000 0.520 17 A N 3.360 126.169 122.820 -0.018 0.000 1.917 17 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 17 A C 0.067 177.643 177.584 -0.013 0.000 1.182 17 A CA 1.624 53.654 52.037 -0.011 0.000 0.633 17 A CB -1.863 17.140 19.000 0.005 0.000 0.819 17 A HN 0.500 nan 8.150 nan 0.000 0.448 18 P HA -0.099 nan 4.420 nan 0.000 0.211 18 P C 1.855 179.149 177.300 -0.011 0.000 1.179 18 P CA 1.762 64.860 63.100 -0.004 0.000 0.910 18 P CB -0.538 31.161 31.700 -0.001 0.000 0.785 19 G N -0.194 108.590 108.800 -0.025 0.000 2.469 19 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.219 19 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.219 19 G C 1.538 176.406 174.900 -0.053 0.000 1.150 19 G CA 0.823 45.905 45.100 -0.031 0.000 0.763 19 G HN 0.343 nan 8.290 nan 0.000 0.561 20 Q N 0.149 119.882 119.800 -0.112 0.000 2.170 20 Q HA 0.049 4.389 4.340 -0.000 0.000 0.203 20 Q C 2.976 178.967 176.000 -0.016 0.000 0.976 20 Q CA 1.069 56.788 55.803 -0.141 0.000 0.858 20 Q CB -0.229 28.389 28.738 -0.200 0.000 0.907 20 Q HN 0.503 nan 8.270 nan 0.000 0.433 21 A N 1.224 124.047 122.820 0.005 0.000 1.898 21 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 21 A C 2.329 179.943 177.584 0.051 0.000 1.181 21 A CA 1.424 53.485 52.037 0.040 0.000 0.620 21 A CB -0.751 18.269 19.000 0.033 0.000 0.819 21 A HN 0.382 nan 8.150 nan 0.000 0.442 22 A N -0.407 122.435 122.820 0.036 0.000 1.883 22 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 22 A C 2.245 179.869 177.584 0.067 0.000 1.186 22 A CA 1.968 54.031 52.037 0.043 0.000 0.624 22 A CB -1.057 17.961 19.000 0.031 0.000 0.822 22 A HN 0.407 nan 8.150 nan 0.000 0.444 23 V N -0.177 119.785 119.914 0.080 0.000 2.295 23 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 23 V C 3.071 179.284 176.094 0.197 0.000 1.049 23 V CA 2.037 64.427 62.300 0.151 0.000 1.024 23 V CB -1.297 30.622 31.823 0.159 0.000 0.648 23 V HN 0.634 nan 8.190 nan 0.000 0.447 24 A N -0.611 122.275 122.820 0.110 0.000 1.902 24 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 24 A C 2.570 180.289 177.584 0.224 0.000 1.181 24 A CA 2.297 54.431 52.037 0.162 0.000 0.623 24 A CB -0.808 18.314 19.000 0.204 0.000 0.818 24 A HN 0.507 nan 8.150 nan 0.000 0.443 25 S N -0.300 115.489 115.700 0.149 0.000 2.356 25 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 25 S C 2.203 176.868 174.600 0.108 0.000 1.032 25 S CA 1.721 59.991 58.200 0.117 0.000 1.005 25 S CB -0.530 62.715 63.200 0.075 0.000 0.867 25 S HN 0.865 nan 8.310 nan 0.000 0.449 26 A N -0.202 122.667 122.820 0.081 0.000 1.902 26 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 26 A C 1.942 179.522 177.584 -0.006 0.000 1.181 26 A CA 1.537 53.573 52.037 -0.002 0.000 0.623 26 A CB -1.131 17.822 19.000 -0.078 0.000 0.818 26 A HN 0.716 nan 8.150 nan 0.000 0.443 27 Y N -0.024 120.336 120.300 0.100 0.000 2.497 27 Y HA -0.138 4.411 4.550 -0.000 0.000 0.292 27 Y C 2.447 178.465 175.900 0.197 0.000 1.137 27 Y CA 1.153 59.344 58.100 0.150 0.000 1.285 27 Y CB 0.093 38.601 38.460 0.080 0.000 0.991 27 Y HN 0.289 nan 8.280 nan 0.000 0.556 28 Q N -0.005 119.961 119.800 0.276 0.000 2.368 28 Q HA -0.158 4.181 4.340 -0.000 0.000 0.210 28 Q C 1.642 177.745 176.000 0.171 0.000 0.982 28 Q CA 1.272 57.201 55.803 0.210 0.000 0.884 28 Q CB -0.193 28.636 28.738 0.151 0.000 0.933 28 Q HN 0.447 nan 8.270 nan 0.000 0.460 29 R N -1.264 119.325 120.500 0.149 0.000 2.397 29 R HA 0.150 4.490 4.340 -0.000 0.000 0.241 29 R C -0.042 176.331 176.300 0.122 0.000 0.914 29 R CA -0.420 55.740 56.100 0.100 0.000 1.071 29 R CB 0.235 30.555 30.300 0.034 0.000 1.116 29 R HN 0.043 nan 8.270 nan 0.000 0.524 30 F N 2.552 122.525 119.950 0.039 0.000 2.593 30 F HA -0.079 4.448 4.527 -0.000 0.000 0.393 30 F C -0.085 175.769 175.800 0.090 0.000 1.037 30 F CA 0.604 58.640 58.000 0.059 0.000 1.195 30 F CB 0.392 39.505 39.000 0.187 0.000 1.034 30 F HN -0.032 nan 8.300 nan 0.000 0.552 31 E N 8.570 128.560 120.200 -0.349 0.000 2.102 31 E HA 0.164 4.513 4.350 -0.000 0.000 0.263 31 E C -1.896 174.549 176.600 -0.258 0.000 0.894 31 E CA -1.794 54.508 56.400 -0.164 0.000 0.746 31 E CB 1.374 31.021 29.700 -0.089 0.000 1.129 31 E HN 0.450 nan 8.360 nan 0.000 0.416 32 P HA -0.197 nan 4.420 nan 0.000 0.215 32 P C 1.242 178.617 177.300 0.125 0.000 1.157 32 P CA 0.971 64.182 63.100 0.185 0.000 0.874 32 P CB 0.331 32.194 31.700 0.270 0.000 0.790 33 R N -0.434 120.119 120.500 0.088 0.000 2.081 33 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 33 R C 2.238 178.568 176.300 0.050 0.000 1.131 33 R CA 1.805 57.954 56.100 0.082 0.000 0.960 33 R CB -1.720 28.630 30.300 0.083 0.000 0.856 33 R HN 0.166 nan 8.270 nan 0.000 0.436 34 A N -0.031 122.796 122.820 0.012 0.000 1.898 34 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 34 A C 2.120 179.703 177.584 -0.001 0.000 1.181 34 A CA 1.246 53.278 52.037 -0.008 0.000 0.620 34 A CB -0.789 18.189 19.000 -0.037 0.000 0.819 34 A HN 0.415 nan 8.150 nan 0.000 0.442 35 Y N 0.510 120.716 120.300 -0.156 0.000 2.165 35 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 35 Y C 1.960 177.870 175.900 0.017 0.000 1.155 35 Y CA 1.902 59.950 58.100 -0.085 0.000 1.164 35 Y CB -0.299 38.057 38.460 -0.173 0.000 0.978 35 Y HN 0.220 nan 8.280 nan 0.000 0.513 36 L N -0.051 121.199 121.223 0.045 0.000 2.017 36 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 36 L C 2.757 179.567 176.870 -0.100 0.000 1.073 36 L CA 1.945 56.706 54.840 -0.132 0.000 0.745 36 L CB -0.565 41.264 42.059 -0.383 0.000 0.894 36 L HN 0.177 nan 8.230 nan 0.000 0.432 37 R N 0.233 120.720 120.500 -0.022 0.000 2.081 37 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 37 R C 2.097 178.355 176.300 -0.070 0.000 1.131 37 R CA 1.802 57.907 56.100 0.008 0.000 0.960 37 R CB -0.124 30.190 30.300 0.024 0.000 0.856 37 R HN 0.344 nan 8.270 nan 0.000 0.436 38 N N 0.414 119.038 118.700 -0.127 0.000 2.166 38 N HA -0.123 4.616 4.740 -0.000 0.000 0.186 38 N C 0.816 176.145 175.510 -0.302 0.000 1.019 38 N CA 1.447 54.393 53.050 -0.173 0.000 0.856 38 N CB -0.172 38.231 38.487 -0.141 0.000 0.993 38 N HN 0.407 nan 8.380 nan 0.000 0.426 39 N N -1.425 116.984 118.700 -0.486 0.000 2.332 39 N HA 0.084 4.824 4.740 -0.000 0.000 0.190 39 N C 0.302 175.233 175.510 -0.964 0.000 1.117 39 N CA 0.232 52.792 53.050 -0.817 0.000 0.883 39 N CB 0.508 38.254 38.487 -1.234 0.000 1.089 39 N HN 0.302 nan 8.380 nan 0.000 0.480 40 Y N 0.433 120.598 120.300 -0.226 0.000 2.471 40 Y HA 0.472 5.022 4.550 -0.000 0.000 0.249 40 Y C 0.794 176.753 175.900 0.099 0.000 1.116 40 Y CA -0.513 57.540 58.100 -0.079 0.000 1.240 40 Y CB 0.732 39.020 38.460 -0.287 0.000 1.251 40 Y HN -0.105 nan 8.280 nan 0.000 0.527 41 A N 0.915 123.809 122.820 0.124 0.000 2.269 41 A HA 0.626 4.945 4.320 -0.000 0.000 0.319 41 A C -2.570 175.017 177.584 0.004 0.000 1.110 41 A CA -1.810 50.284 52.037 0.094 0.000 0.847 41 A CB 0.154 19.202 19.000 0.079 0.000 1.161 41 A HN -0.118 nan 8.150 nan 0.000 0.497 42 P HA 0.089 nan 4.420 nan 0.000 0.268 42 P C -1.699 175.581 177.300 -0.034 0.000 1.208 42 P CA -0.599 62.485 63.100 -0.028 0.000 0.777 42 P CB 0.158 31.844 31.700 -0.023 0.000 0.875 43 P HA 0.052 nan 4.420 nan 0.000 0.227 43 P C 1.096 178.363 177.300 -0.054 0.000 1.161 43 P CA 1.096 64.186 63.100 -0.017 0.000 0.788 43 P CB 0.308 32.022 31.700 0.024 0.000 0.822 44 R N -0.101 120.332 120.500 -0.111 0.000 2.152 44 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 44 R C 2.302 178.510 176.300 -0.154 0.000 1.117 44 R CA 1.431 57.428 56.100 -0.171 0.000 0.981 44 R CB -0.873 29.268 30.300 -0.263 0.000 0.870 44 R HN 0.244 nan 8.270 nan 0.000 0.451 45 G N 0.571 109.315 108.800 -0.094 0.000 2.985 45 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.209 45 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.209 45 G C -0.090 174.748 174.900 -0.104 0.000 1.165 45 G CA -0.312 44.780 45.100 -0.013 0.000 0.776 45 G HN 0.135 nan 8.290 nan 0.000 0.541 46 D N 0.679 121.019 120.400 -0.099 0.000 2.382 46 D HA 0.099 4.739 4.640 -0.000 0.000 0.259 46 D C 1.418 177.611 176.300 -0.178 0.000 1.224 46 D CA -0.080 53.854 54.000 -0.111 0.000 0.894 46 D CB 0.592 41.363 40.800 -0.049 0.000 1.127 46 D HN 0.075 nan 8.370 nan 0.000 0.487 47 L N 3.116 124.187 121.223 -0.254 0.000 2.529 47 L HA 0.041 4.381 4.340 -0.000 0.000 0.223 47 L C 2.153 178.887 176.870 -0.228 0.000 1.113 47 L CA -0.197 54.408 54.840 -0.392 0.000 0.861 47 L CB 0.020 41.736 42.059 -0.571 0.000 1.012 47 L HN 0.503 nan 8.230 nan 0.000 0.461 48 C N -0.281 118.959 119.300 -0.100 0.000 2.440 48 C HA -0.057 4.402 4.460 -0.000 0.000 0.278 48 C C 1.504 176.499 174.990 0.008 0.000 1.295 48 C CA 0.123 59.131 59.018 -0.017 0.000 1.738 48 C CB -0.888 26.842 27.740 -0.016 0.000 1.987 48 C HN 0.450 nan 8.230 nan 0.000 0.492 49 N N 1.062 119.759 118.700 -0.005 0.000 2.408 49 N HA 0.126 4.866 4.740 -0.000 0.000 0.257 49 N C -1.907 173.631 175.510 0.047 0.000 1.064 49 N CA -1.280 51.787 53.050 0.027 0.000 0.952 49 N CB 1.396 39.904 38.487 0.034 0.000 1.093 49 N HN 0.163 nan 8.380 nan 0.000 0.490 50 P HA 0.013 nan 4.420 nan 0.000 0.226 50 P C 0.344 177.731 177.300 0.146 0.000 1.153 50 P CA 0.836 64.005 63.100 0.115 0.000 0.777 50 P CB 0.401 32.169 31.700 0.114 0.000 0.794 51 N N -0.561 118.224 118.700 0.141 0.000 2.398 51 N HA 0.037 4.777 4.740 -0.000 0.000 0.188 51 N C 1.223 176.890 175.510 0.263 0.000 1.122 51 N CA 0.369 53.535 53.050 0.194 0.000 0.866 51 N CB -0.130 38.438 38.487 0.135 0.000 0.970 51 N HN 0.131 nan 8.380 nan 0.000 0.462 52 G N 0.093 108.997 108.800 0.174 0.000 2.634 52 G HA2 0.199 4.159 3.960 -0.000 0.000 0.255 52 G HA3 0.199 4.159 3.960 -0.000 0.000 0.255 52 G C 1.135 176.027 174.900 -0.014 0.000 1.205 52 G CA -0.490 44.689 45.100 0.131 0.000 0.884 52 G HN 0.028 nan 8.290 nan 0.000 0.549 53 V N 1.414 121.220 119.914 -0.181 0.000 2.379 53 V HA 0.002 4.122 4.120 -0.000 0.000 0.245 53 V C 2.696 178.651 176.094 -0.232 0.000 1.044 53 V CA 2.946 64.915 62.300 -0.551 0.000 1.036 53 V CB -0.902 30.659 31.823 -0.437 0.000 0.664 53 V HN 0.849 nan 8.190 nan 0.000 0.453 54 G N 0.275 108.979 108.800 -0.159 0.000 2.514 54 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 54 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 54 G C -0.139 174.709 174.900 -0.087 0.000 1.198 54 G CA 1.263 46.299 45.100 -0.106 0.000 0.780 54 G HN 0.532 nan 8.290 nan 0.000 0.565 55 P HA -0.149 nan 4.420 nan 0.000 0.216 55 P C 1.265 178.607 177.300 0.069 0.000 1.150 55 P CA 1.206 64.266 63.100 -0.067 0.000 0.843 55 P CB -0.099 31.583 31.700 -0.029 0.000 0.787 56 W N 1.099 122.314 121.300 -0.141 0.000 2.381 56 W HA -0.097 4.563 4.660 0.000 0.000 0.301 56 W C 2.043 178.479 176.519 -0.139 0.000 1.205 56 W CA 1.550 58.808 57.345 -0.145 0.000 1.285 56 W CB -0.389 28.893 29.460 -0.297 0.000 1.133 56 W HN -0.208 nan 8.180 nan 0.000 0.521 57 K N 0.067 120.502 120.400 0.060 0.000 2.009 57 K HA -0.204 4.115 4.320 -0.000 0.000 0.210 57 K C 1.996 178.545 176.600 -0.085 0.000 1.049 57 K CA 2.025 58.303 56.287 -0.015 0.000 0.929 57 K CB -0.929 31.695 32.500 0.207 0.000 0.714 57 K HN 0.268 nan 8.250 nan 0.000 0.440 58 L N 0.485 121.731 121.223 0.039 0.000 2.079 58 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 58 L C 2.758 179.603 176.870 -0.042 0.000 1.081 58 L CA 1.235 56.128 54.840 0.089 0.000 0.752 58 L CB -0.425 41.755 42.059 0.201 0.000 0.896 58 L HN 0.207 nan 8.230 nan 0.000 0.433 59 R N -0.438 119.985 120.500 -0.128 0.000 2.081 59 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 59 R C 2.485 178.545 176.300 -0.401 0.000 1.131 59 R CA 1.891 57.871 56.100 -0.200 0.000 0.960 59 R CB -0.425 29.773 30.300 -0.172 0.000 0.856 59 R HN 0.368 nan 8.270 nan 0.000 0.436 60 C N 0.446 119.309 119.300 -0.728 0.000 2.413 60 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 60 C C 2.522 176.966 174.990 -0.909 0.000 1.248 60 C CA 0.636 58.961 59.018 -1.156 0.000 1.742 60 C CB -0.932 25.609 27.740 -1.999 0.000 2.017 60 C HN 0.503 nan 8.230 nan 0.000 0.481 61 L N 0.832 121.760 121.223 -0.492 0.000 2.023 61 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 61 L C 2.921 179.796 176.870 0.008 0.000 1.073 61 L CA 1.503 56.263 54.840 -0.134 0.000 0.745 61 L CB -0.895 41.234 42.059 0.117 0.000 0.900 61 L HN 0.296 nan 8.230 nan 0.000 0.435 62 A N -0.105 122.718 122.820 0.005 0.000 1.873 62 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 62 A C 2.218 179.791 177.584 -0.018 0.000 1.193 62 A CA 1.975 54.045 52.037 0.055 0.000 0.629 62 A CB -0.671 18.339 19.000 0.017 0.000 0.826 62 A HN 0.509 nan 8.150 nan 0.000 0.447 63 Q N -1.078 118.645 119.800 -0.127 0.000 2.124 63 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 63 Q C 2.165 178.036 176.000 -0.214 0.000 0.977 63 Q CA 1.817 57.536 55.803 -0.139 0.000 0.850 63 Q CB -0.429 28.218 28.738 -0.153 0.000 0.901 63 Q HN 0.696 nan 8.270 nan 0.000 0.429 64 T N 0.522 114.858 114.554 -0.364 0.000 2.777 64 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 64 T C 1.353 175.621 174.700 -0.720 0.000 1.040 64 T CA 1.092 62.792 62.100 -0.666 0.000 1.141 64 T CB -0.282 68.094 68.868 -0.821 0.000 0.868 64 T HN 0.215 nan 8.240 nan 0.000 0.444 65 F N 1.315 121.029 119.950 -0.393 0.000 2.325 65 F HA 0.158 4.685 4.527 -0.001 0.000 0.299 65 F C 2.574 178.160 175.800 -0.355 0.000 1.090 65 F CA 0.377 58.080 58.000 -0.494 0.000 1.392 65 F CB -0.303 38.399 39.000 -0.498 0.000 1.053 65 F HN 0.117 nan 8.300 nan 0.000 0.521 66 A N 0.029 122.829 122.820 -0.034 0.000 2.067 66 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 66 A C 2.214 179.794 177.584 -0.006 0.000 1.158 66 A CA 1.785 53.834 52.037 0.019 0.000 0.661 66 A CB -1.326 17.682 19.000 0.013 0.000 0.801 66 A HN 0.403 nan 8.150 nan 0.000 0.452 67 T N -3.637 110.875 114.554 -0.070 0.000 2.977 67 T HA 0.219 4.569 4.350 -0.000 0.000 0.271 67 T C 1.671 176.372 174.700 0.001 0.000 1.105 67 T CA 1.311 63.400 62.100 -0.019 0.000 1.116 67 T CB -0.627 68.237 68.868 -0.005 0.000 0.878 67 T HN 1.662 nan 8.240 nan 0.000 0.509 68 G N 1.103 109.887 108.800 -0.027 0.000 2.196 68 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.268 68 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.268 68 G C 0.621 175.512 174.900 -0.014 0.000 0.975 68 G CA 0.605 45.712 45.100 0.013 0.000 0.648 68 G HN 0.602 nan 8.290 nan 0.000 0.538 69 E N -0.848 119.327 120.200 -0.042 0.000 2.481 69 E HA 0.229 4.579 4.350 -0.000 0.000 0.195 69 E C 0.438 176.938 176.600 -0.166 0.000 1.047 69 E CA 0.406 56.809 56.400 0.005 0.000 0.867 69 E CB 0.283 30.106 29.700 0.205 0.000 0.858 69 E HN 0.349 nan 8.360 nan 0.000 0.513 70 V N 0.926 120.678 119.914 -0.270 0.000 2.284 70 V HA 0.298 4.418 4.120 -0.000 0.000 0.274 70 V C -0.309 175.765 176.094 -0.033 0.000 1.023 70 V CA -0.410 61.722 62.300 -0.280 0.000 0.808 70 V CB 1.164 32.727 31.823 -0.433 0.000 1.035 70 V HN -0.064 nan 8.190 nan 0.000 0.445 71 S N 2.734 118.414 115.700 -0.034 0.000 2.671 71 S HA 0.996 5.466 4.470 -0.000 0.000 0.277 71 S C -0.222 174.255 174.600 -0.206 0.000 1.165 71 S CA 0.284 58.295 58.200 -0.315 0.000 0.822 71 S CB 2.176 65.262 63.200 -0.190 0.000 1.150 71 S HN 1.323 nan 8.310 nan 0.000 0.479 72 G N 0.991 109.544 108.800 -0.410 0.000 2.351 72 G HA2 0.234 4.194 3.960 -0.000 0.000 0.279 72 G HA3 0.234 4.194 3.960 -0.000 0.000 0.279 72 G C -0.341 174.536 174.900 -0.038 0.000 1.297 72 G CA -0.034 45.038 45.100 -0.046 0.000 0.886 72 G HN 0.680 nan 8.290 nan 0.000 0.493 73 R N -0.807 119.781 120.500 0.147 0.000 2.123 73 R HA 0.288 4.627 4.340 -0.000 0.000 0.209 73 R C 1.111 177.585 176.300 0.290 0.000 1.078 73 R CA 1.670 57.861 56.100 0.151 0.000 1.028 73 R CB 0.050 30.406 30.300 0.093 0.000 0.939 73 R HN 0.796 nan 8.270 nan 0.000 0.463 74 T N -1.171 113.580 114.554 0.329 0.000 2.863 74 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 74 T C -0.837 173.907 174.700 0.073 0.000 1.009 74 T CA -0.838 61.383 62.100 0.203 0.000 0.989 74 T CB 2.032 70.959 68.868 0.098 0.000 1.004 74 T HN 0.059 nan 8.240 nan 0.000 0.455 75 L N 2.873 124.024 121.223 -0.121 0.000 2.431 75 L HA 0.771 5.111 4.340 -0.000 0.000 0.266 75 L C -1.619 175.136 176.870 -0.192 0.000 0.978 75 L CA -0.989 53.628 54.840 -0.371 0.000 0.822 75 L CB 1.751 43.351 42.059 -0.764 0.000 1.310 75 L HN 0.815 nan 8.230 nan 0.000 0.409 76 I N 3.268 123.740 120.570 -0.164 0.000 2.406 76 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 76 I C -1.099 174.944 176.117 -0.123 0.000 0.999 76 I CA -0.595 60.638 61.300 -0.112 0.000 1.124 76 I CB 1.796 39.754 38.000 -0.070 0.000 1.289 76 I HN 0.535 nan 8.210 nan 0.000 0.441 77 D N 7.442 127.768 120.400 -0.123 0.000 2.280 77 D HA 0.305 4.945 4.640 -0.000 0.000 0.243 77 D C -0.524 175.711 176.300 -0.109 0.000 1.129 77 D CA -0.267 53.655 54.000 -0.130 0.000 0.848 77 D CB 0.960 41.665 40.800 -0.158 0.000 1.107 77 D HN 0.161 nan 8.370 nan 0.000 0.471 78 I N 3.578 124.087 120.570 -0.101 0.000 2.312 78 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 78 I C 1.302 177.362 176.117 -0.095 0.000 1.031 78 I CA -0.320 60.926 61.300 -0.091 0.000 1.293 78 I CB 0.440 38.389 38.000 -0.086 0.000 1.403 78 I HN 0.773 nan 8.210 nan 0.000 0.484 79 G N 4.669 113.410 108.800 -0.098 0.000 2.353 79 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.294 79 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.294 79 G C 0.862 175.700 174.900 -0.103 0.000 1.077 79 G CA 0.415 45.449 45.100 -0.109 0.000 1.098 79 G HN 0.631 nan 8.290 nan 0.000 0.511 80 S N -0.274 115.357 115.700 -0.115 0.000 2.382 80 S HA 0.255 4.724 4.470 -0.000 0.000 0.228 80 S C 2.435 176.966 174.600 -0.114 0.000 1.027 80 S CA 1.488 59.605 58.200 -0.138 0.000 0.991 80 S CB -0.413 62.697 63.200 -0.151 0.000 0.823 80 S HN 2.468 nan 8.310 nan 0.000 0.469 81 G N 1.952 110.685 108.800 -0.111 0.000 2.552 81 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 81 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 81 G C -2.467 172.422 174.900 -0.018 0.000 1.234 81 G CA 0.067 45.108 45.100 -0.098 0.000 0.944 81 G HN 0.347 nan 8.290 nan 0.000 0.568 82 P HA 0.234 nan 4.420 nan 0.000 0.259 82 P C 0.385 177.740 177.300 0.092 0.000 1.530 82 P CA 1.173 64.345 63.100 0.119 0.000 1.022 82 P CB 0.048 31.875 31.700 0.211 0.000 1.514 83 T N -2.932 111.564 114.554 -0.097 0.000 2.912 83 T HA 0.476 4.825 4.350 -0.000 0.000 0.288 83 T C 0.744 174.916 174.700 -0.880 0.000 1.030 83 T CA -0.563 61.250 62.100 -0.479 0.000 1.020 83 T CB 2.028 70.641 68.868 -0.424 0.000 1.056 83 T HN -0.142 nan 8.240 nan 0.000 0.480 84 V N -0.430 118.531 119.914 -1.587 0.000 3.485 84 V HA 0.207 4.327 4.120 -0.000 0.000 0.280 84 V C 1.770 177.212 176.094 -1.086 0.000 1.495 84 V CA 0.381 61.924 62.300 -1.262 0.000 1.018 84 V CB -1.603 29.325 31.823 -1.492 0.000 0.818 84 V HN 0.940 nan 8.190 nan 0.000 0.436 85 Y N 3.002 122.593 120.300 -1.181 0.000 2.193 85 Y HA -0.224 4.326 4.550 -0.000 0.000 0.285 85 Y C 2.323 178.058 175.900 -0.275 0.000 1.166 85 Y CA 2.073 59.827 58.100 -0.578 0.000 1.181 85 Y CB -0.926 37.262 38.460 -0.454 0.000 0.976 85 Y HN 0.461 nan 8.280 nan 0.000 0.520 86 Q N 1.242 120.262 119.800 -1.300 0.000 2.541 86 Q HA -0.047 4.293 4.340 -0.000 0.000 0.215 86 Q C 1.077 176.877 176.000 -0.333 0.000 0.977 86 Q CA 1.316 56.665 55.803 -0.757 0.000 0.934 86 Q CB -0.412 27.841 28.738 -0.808 0.000 0.988 86 Q HN 0.753 nan 8.270 nan 0.000 0.521 87 L N -0.256 120.760 121.223 -0.344 0.000 2.858 87 L HA 0.206 4.546 4.340 -0.000 0.000 0.251 87 L C 1.814 178.585 176.870 -0.166 0.000 1.149 87 L CA -0.182 54.520 54.840 -0.230 0.000 0.955 87 L CB 0.153 42.062 42.059 -0.250 0.000 1.289 87 L HN 0.030 nan 8.230 nan 0.000 0.542 88 L N -0.487 120.665 121.223 -0.118 0.000 2.017 88 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 88 L C 2.459 179.309 176.870 -0.033 0.000 1.073 88 L CA 1.455 56.278 54.840 -0.028 0.000 0.745 88 L CB -0.312 41.785 42.059 0.064 0.000 0.894 88 L HN 0.205 nan 8.230 nan 0.000 0.432 89 S N -0.626 115.048 115.700 -0.044 0.000 2.461 89 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 89 S C 2.061 176.393 174.600 -0.447 0.000 1.005 89 S CA 0.788 58.933 58.200 -0.092 0.000 0.942 89 S CB -0.019 63.230 63.200 0.082 0.000 0.776 89 S HN 0.455 nan 8.310 nan 0.000 0.514 90 A N 1.057 123.488 122.820 -0.649 0.000 1.968 90 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 90 A C 2.432 179.857 177.584 -0.265 0.000 1.169 90 A CA 1.415 52.869 52.037 -0.970 0.000 0.638 90 A CB -1.232 17.468 19.000 -0.501 0.000 0.812 90 A HN 0.791 nan 8.150 nan 0.000 0.446 91 C N -0.247 118.968 119.300 -0.142 0.000 2.432 91 C HA 0.012 4.472 4.460 -0.000 0.000 0.282 91 C C 2.697 177.667 174.990 -0.034 0.000 1.388 91 C CA 0.831 59.831 59.018 -0.030 0.000 1.777 91 C CB -1.655 26.075 27.740 -0.017 0.000 1.882 91 C HN 0.660 nan 8.230 nan 0.000 0.520 92 S N -0.667 114.967 115.700 -0.111 0.000 2.607 92 S HA -0.016 4.453 4.470 -0.000 0.000 0.224 92 S C 1.265 175.610 174.600 -0.425 0.000 0.969 92 S CA 0.698 58.749 58.200 -0.248 0.000 0.927 92 S CB -0.944 62.070 63.200 -0.310 0.000 0.772 92 S HN 0.874 nan 8.310 nan 0.000 0.533 93 H N -0.635 118.346 119.070 -0.149 0.000 2.893 93 H HA 0.403 4.959 4.556 -0.000 0.000 0.270 93 H C -0.998 173.981 175.328 -0.581 0.000 1.095 93 H CA -0.139 55.728 56.048 -0.301 0.000 1.186 93 H CB 0.394 29.983 29.762 -0.287 0.000 1.562 93 H HN 0.401 nan 8.280 nan 0.000 0.536 94 F N 0.855 120.810 119.950 0.008 0.000 2.561 94 F HA 0.221 4.748 4.527 0.000 0.000 0.313 94 F C 1.086 176.879 175.800 -0.012 0.000 1.126 94 F CA -0.873 57.134 58.000 0.011 0.000 0.918 94 F CB 2.060 41.070 39.000 0.016 0.000 1.199 94 F HN -0.226 nan 8.300 nan 0.000 0.444 95 E N 0.449 120.728 120.200 0.132 0.000 2.072 95 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 95 E C 0.053 176.705 176.600 0.087 0.000 0.985 95 E CA 1.148 57.593 56.400 0.074 0.000 0.801 95 E CB 0.167 29.895 29.700 0.047 0.000 0.750 95 E HN 0.465 nan 8.360 nan 0.000 0.452 96 D N 0.234 120.706 120.400 0.120 0.000 2.471 96 D HA 0.299 4.939 4.640 -0.000 0.000 0.245 96 D C -0.897 175.438 176.300 0.060 0.000 1.116 96 D CA -0.378 53.668 54.000 0.077 0.000 0.853 96 D CB 0.634 41.473 40.800 0.064 0.000 1.123 96 D HN -0.104 nan 8.370 nan 0.000 0.540 97 I N 2.504 123.090 120.570 0.026 0.000 2.406 97 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 97 I C 0.203 176.303 176.117 -0.028 0.000 0.999 97 I CA -0.561 60.726 61.300 -0.021 0.000 1.124 97 I CB 2.186 40.167 38.000 -0.031 0.000 1.289 97 I HN 0.119 nan 8.210 nan 0.000 0.441 98 T N 7.380 121.904 114.554 -0.049 0.000 2.749 98 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 98 T C -0.043 174.618 174.700 -0.065 0.000 0.970 98 T CA -0.431 61.642 62.100 -0.045 0.000 0.980 98 T CB 0.802 69.646 68.868 -0.040 0.000 0.924 98 T HN 0.377 nan 8.240 nan 0.000 0.456 99 M N 2.850 122.416 119.600 -0.056 0.000 2.528 99 M HA 0.604 5.084 4.480 -0.000 0.000 0.318 99 M C 0.155 176.418 176.300 -0.061 0.000 1.195 99 M CA -0.745 54.511 55.300 -0.073 0.000 1.000 99 M CB 2.070 34.628 32.600 -0.071 0.000 1.615 99 M HN 0.737 nan 8.290 nan 0.000 0.469 100 T N -1.493 113.018 114.554 -0.072 0.000 2.942 100 T HA 0.674 5.024 4.350 -0.000 0.000 0.327 100 T C -1.689 172.969 174.700 -0.070 0.000 1.360 100 T CA -0.889 61.174 62.100 -0.062 0.000 1.055 100 T CB 2.382 71.214 68.868 -0.059 0.000 1.261 100 T HN 0.729 nan 8.240 nan 0.000 0.485 101 D N -0.079 120.285 120.400 -0.060 0.000 2.654 101 D HA 0.441 5.081 4.640 -0.000 0.000 0.231 101 D C 0.052 176.332 176.300 -0.032 0.000 1.239 101 D CA -0.721 53.241 54.000 -0.063 0.000 0.790 101 D CB 1.530 42.278 40.800 -0.086 0.000 1.480 101 D HN 0.394 nan 8.370 nan 0.000 0.442 102 F N 1.744 121.580 119.950 -0.191 0.000 2.171 102 F HA 0.215 4.742 4.527 -0.000 0.000 0.300 102 F C 0.174 175.897 175.800 -0.128 0.000 1.090 102 F CA 1.087 58.984 58.000 -0.172 0.000 1.293 102 F CB 0.174 39.022 39.000 -0.253 0.000 1.013 102 F HN 0.282 nan 8.300 nan 0.000 0.486 103 L N 0.920 122.108 121.223 -0.059 0.000 2.264 103 L HA 0.153 4.492 4.340 -0.000 0.000 0.289 103 L C 1.435 178.270 176.870 -0.059 0.000 1.044 103 L CA -0.232 54.568 54.840 -0.068 0.000 0.807 103 L CB 1.419 43.481 42.059 0.006 0.000 1.192 103 L HN 0.085 nan 8.230 nan 0.000 0.425 104 E N 2.325 122.485 120.200 -0.067 0.000 2.130 104 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 104 E C 1.697 178.309 176.600 0.019 0.000 0.998 104 E CA 1.822 58.202 56.400 -0.032 0.000 0.806 104 E CB 0.264 29.944 29.700 -0.034 0.000 0.738 104 E HN 0.669 nan 8.360 nan 0.000 0.459 105 V N -0.930 119.015 119.914 0.052 0.000 2.407 105 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 105 V C 1.715 177.875 176.094 0.111 0.000 1.055 105 V CA 2.206 64.564 62.300 0.096 0.000 1.049 105 V CB -0.960 30.948 31.823 0.141 0.000 0.662 105 V HN 0.210 nan 8.190 nan 0.000 0.455 106 N N 0.365 119.120 118.700 0.091 0.000 2.171 106 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 106 N C 2.094 177.639 175.510 0.058 0.000 1.021 106 N CA 1.212 54.311 53.050 0.082 0.000 0.854 106 N CB -0.212 38.277 38.487 0.003 0.000 0.994 106 N HN 0.444 nan 8.380 nan 0.000 0.426 107 R N 1.029 121.545 120.500 0.027 0.000 2.105 107 R HA -0.136 4.203 4.340 -0.000 0.000 0.239 107 R C 2.035 178.367 176.300 0.054 0.000 1.135 107 R CA 1.215 57.329 56.100 0.023 0.000 0.967 107 R CB -0.242 30.056 30.300 -0.003 0.000 0.861 107 R HN 0.465 nan 8.270 nan 0.000 0.442 108 Q N 0.089 119.927 119.800 0.064 0.000 2.119 108 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 108 Q C 1.909 177.978 176.000 0.115 0.000 0.972 108 Q CA 1.083 56.934 55.803 0.080 0.000 0.847 108 Q CB -0.013 28.769 28.738 0.074 0.000 0.903 108 Q HN 0.206 nan 8.270 nan 0.000 0.433 109 E N 1.267 121.546 120.200 0.131 0.000 2.038 109 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 109 E C 1.852 178.582 176.600 0.216 0.000 1.000 109 E CA 1.105 57.611 56.400 0.176 0.000 0.803 109 E CB -0.255 29.553 29.700 0.180 0.000 0.750 109 E HN 0.274 nan 8.360 nan 0.000 0.448 110 L N -0.596 120.731 121.223 0.173 0.000 2.079 110 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 110 L C 2.451 179.460 176.870 0.231 0.000 1.081 110 L CA 1.204 56.160 54.840 0.194 0.000 0.752 110 L CB -0.843 41.272 42.059 0.094 0.000 0.896 110 L HN 0.304 nan 8.230 nan 0.000 0.433 111 G N 0.033 108.929 108.800 0.160 0.000 2.442 111 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.219 111 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.219 111 G C 1.736 176.727 174.900 0.151 0.000 1.141 111 G CA 0.413 45.592 45.100 0.131 0.000 0.763 111 G HN 0.306 nan 8.290 nan 0.000 0.554 112 R N -1.197 119.413 120.500 0.184 0.000 2.092 112 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 112 R C 2.285 178.723 176.300 0.230 0.000 1.119 112 R CA 1.166 57.375 56.100 0.181 0.000 0.970 112 R CB -0.411 30.001 30.300 0.187 0.000 0.864 112 R HN 0.550 nan 8.270 nan 0.000 0.440 113 W N 1.692 123.078 121.300 0.144 0.000 2.418 113 W HA -0.010 4.650 4.660 -0.001 0.000 0.292 113 W C 1.718 178.310 176.519 0.122 0.000 1.213 113 W CA 0.877 58.327 57.345 0.175 0.000 1.283 113 W CB -0.187 29.427 29.460 0.255 0.000 1.119 113 W HN -0.089 nan 8.180 nan 0.000 0.542 114 L N 0.208 121.554 121.223 0.205 0.000 2.079 114 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 114 L C 2.313 179.128 176.870 -0.091 0.000 1.081 114 L CA 1.535 56.388 54.840 0.023 0.000 0.752 114 L CB -0.835 41.291 42.059 0.112 0.000 0.896 114 L HN 0.038 nan 8.230 nan 0.000 0.433 115 Q N -0.342 119.438 119.800 -0.033 0.000 2.444 115 Q HA -0.121 4.218 4.340 -0.000 0.000 0.206 115 Q C 0.190 176.139 176.000 -0.084 0.000 0.948 115 Q CA 0.139 55.916 55.803 -0.043 0.000 0.946 115 Q CB 0.258 28.997 28.738 0.002 0.000 1.027 115 Q HN 0.290 nan 8.270 nan 0.000 0.513 116 E N 1.015 121.120 120.200 -0.159 0.000 2.513 116 E HA -0.205 4.145 4.350 -0.000 0.000 0.257 116 E C -1.203 175.360 176.600 -0.062 0.000 1.098 116 E CA 0.011 56.300 56.400 -0.186 0.000 0.752 116 E CB -0.663 28.927 29.700 -0.184 0.000 1.324 116 E HN 0.423 nan 8.360 nan 0.000 0.403 117 E N -0.515 119.681 120.200 -0.007 0.000 2.373 117 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 117 E C -1.608 175.022 176.600 0.050 0.000 1.073 117 E CA -1.288 55.130 56.400 0.029 0.000 0.894 117 E CB 0.582 30.313 29.700 0.051 0.000 1.008 117 E HN 0.094 nan 8.360 nan 0.000 0.420 118 P HA -0.087 nan 4.420 nan 0.000 0.219 118 P C 1.204 178.534 177.300 0.050 0.000 1.150 118 P CA 0.897 64.023 63.100 0.042 0.000 0.814 118 P CB 0.152 31.869 31.700 0.029 0.000 0.787 119 G N -0.248 108.587 108.800 0.060 0.000 2.559 119 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 119 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 119 G C 0.690 175.656 174.900 0.109 0.000 1.126 119 G CA 0.373 45.515 45.100 0.070 0.000 0.778 119 G HN 0.456 nan 8.290 nan 0.000 0.543 120 A N -0.104 122.803 122.820 0.145 0.000 2.425 120 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 120 A C -0.179 177.545 177.584 0.234 0.000 1.077 120 A CA -0.664 51.521 52.037 0.247 0.000 0.781 120 A CB 0.171 19.370 19.000 0.331 0.000 1.020 120 A HN 0.285 nan 8.150 nan 0.000 0.494 121 F N 1.811 121.833 119.950 0.120 0.000 2.563 121 F HA 0.176 4.703 4.527 -0.001 0.000 0.363 121 F C 0.709 176.430 175.800 -0.131 0.000 1.123 121 F CA 0.212 58.154 58.000 -0.097 0.000 1.307 121 F CB 0.442 39.278 39.000 -0.275 0.000 1.115 121 F HN 0.634 nan 8.300 nan 0.000 0.592 122 N N 5.600 123.755 118.700 -0.908 0.000 2.437 122 N HA 0.074 4.814 4.740 -0.000 0.000 0.243 122 N C -0.542 174.692 175.510 -0.460 0.000 1.041 122 N CA -0.319 52.454 53.050 -0.461 0.000 0.940 122 N CB 0.109 38.351 38.487 -0.408 0.000 1.133 122 N HN 0.709 nan 8.380 nan 0.000 0.506 123 W N 1.570 122.961 121.300 0.151 0.000 3.278 123 W HA 0.097 4.756 4.660 -0.000 0.000 0.308 123 W C 2.026 178.648 176.519 0.172 0.000 1.253 123 W CA -0.178 57.278 57.345 0.185 0.000 1.759 123 W CB 0.214 29.676 29.460 0.003 0.000 1.093 123 W HN 0.626 nan 8.180 nan 0.000 0.648 124 S N -0.146 115.640 115.700 0.143 0.000 2.442 124 S HA -0.215 4.255 4.470 -0.000 0.000 0.236 124 S C 1.817 176.231 174.600 -0.309 0.000 1.007 124 S CA 0.869 58.909 58.200 -0.267 0.000 0.965 124 S CB -0.339 62.226 63.200 -1.058 0.000 0.773 124 S HN 0.104 nan 8.310 nan 0.000 0.504 125 M N 0.368 119.894 119.600 -0.123 0.000 2.117 125 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 125 M C 1.932 178.222 176.300 -0.016 0.000 1.065 125 M CA 1.466 56.694 55.300 -0.119 0.000 1.114 125 M CB -1.338 31.180 32.600 -0.137 0.000 1.361 125 M HN 0.363 nan 8.290 nan 0.000 0.408 126 Y N 0.597 120.972 120.300 0.125 0.000 2.163 126 Y HA -0.126 4.424 4.550 -0.001 0.000 0.288 126 Y C 2.834 178.854 175.900 0.200 0.000 1.136 126 Y CA 1.629 59.856 58.100 0.213 0.000 1.147 126 Y CB -0.930 37.746 38.460 0.360 0.000 0.987 126 Y HN 0.243 nan 8.280 nan 0.000 0.509 127 S N -0.180 115.728 115.700 0.348 0.000 2.359 127 S HA -0.311 4.158 4.470 -0.000 0.000 0.224 127 S C 1.991 176.752 174.600 0.268 0.000 1.035 127 S CA 1.654 60.043 58.200 0.315 0.000 1.018 127 S CB -0.493 62.955 63.200 0.415 0.000 0.876 127 S HN 0.448 nan 8.310 nan 0.000 0.448 128 Q N 1.383 121.283 119.800 0.167 0.000 2.020 128 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 128 Q C 1.882 177.964 176.000 0.136 0.000 0.982 128 Q CA 2.174 58.071 55.803 0.155 0.000 0.838 128 Q CB -0.764 27.968 28.738 -0.010 0.000 0.899 128 Q HN 0.718 nan 8.270 nan 0.000 0.423 129 H N -0.607 118.483 119.070 0.034 0.000 2.387 129 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 129 H C 1.672 177.034 175.328 0.056 0.000 1.099 129 H CA 2.039 58.097 56.048 0.017 0.000 1.315 129 H CB -0.254 29.479 29.762 -0.048 0.000 1.380 129 H HN 0.413 nan 8.280 nan 0.000 0.513 130 A N -0.578 122.349 122.820 0.178 0.000 1.930 130 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 130 A C 2.690 180.317 177.584 0.072 0.000 1.175 130 A CA 1.331 53.446 52.037 0.130 0.000 0.627 130 A CB -1.129 17.973 19.000 0.170 0.000 0.815 130 A HN 0.632 nan 8.150 nan 0.000 0.443 131 C N -1.367 117.991 119.300 0.096 0.000 2.432 131 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 131 C C 2.516 177.519 174.990 0.021 0.000 1.249 131 C CA 1.132 60.198 59.018 0.079 0.000 1.725 131 C CB -1.424 26.397 27.740 0.135 0.000 2.028 131 C HN 0.675 nan 8.230 nan 0.000 0.477 132 L N 1.981 123.190 121.223 -0.025 0.000 1.990 132 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 132 L C 2.265 179.072 176.870 -0.104 0.000 1.072 132 L CA 2.222 57.009 54.840 -0.087 0.000 0.755 132 L CB -0.669 41.276 42.059 -0.190 0.000 0.889 132 L HN 0.531 nan 8.230 nan 0.000 0.432 133 I N -4.204 116.279 120.570 -0.145 0.000 3.059 133 I HA -0.071 4.098 4.170 -0.000 0.000 0.270 133 I C 1.818 177.915 176.117 -0.033 0.000 1.238 133 I CA 0.845 62.086 61.300 -0.099 0.000 1.478 133 I CB -0.615 37.320 38.000 -0.109 0.000 1.097 133 I HN 0.299 nan 8.210 nan 0.000 0.455 134 E N 1.981 122.176 120.200 -0.008 0.000 2.204 134 E HA 0.004 4.353 4.350 -0.000 0.000 0.194 134 E C 1.484 178.090 176.600 0.011 0.000 0.989 134 E CA 0.754 57.165 56.400 0.018 0.000 0.824 134 E CB -0.162 29.561 29.700 0.038 0.000 0.756 134 E HN 0.765 nan 8.360 nan 0.000 0.477 135 G N 1.587 110.387 108.800 0.000 0.000 2.221 135 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.265 135 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.265 135 G C 0.526 175.429 174.900 0.005 0.000 1.041 135 G CA 0.488 45.587 45.100 -0.000 0.000 0.807 135 G HN 0.040 nan 8.290 nan 0.000 0.502 136 K N -0.187 120.218 120.400 0.008 0.000 2.414 136 K HA 0.413 4.733 4.320 -0.000 0.000 0.204 136 K C 1.653 178.256 176.600 0.005 0.000 1.026 136 K CA 0.046 56.336 56.287 0.005 0.000 1.108 136 K CB 0.315 32.816 32.500 0.002 0.000 0.855 136 K HN 1.367 nan 8.250 nan 0.000 0.517 137 G N 2.061 110.867 108.800 0.010 0.000 2.233 137 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.270 137 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.270 137 G C -0.013 174.895 174.900 0.014 0.000 1.011 137 G CA 0.720 45.828 45.100 0.012 0.000 0.762 137 G HN 0.461 nan 8.290 nan 0.000 0.511 138 E N 0.176 120.388 120.200 0.020 0.000 2.344 138 E HA 0.379 4.729 4.350 -0.000 0.000 0.270 138 E C 1.506 178.131 176.600 0.042 0.000 1.021 138 E CA -0.343 56.070 56.400 0.021 0.000 0.887 138 E CB 0.231 29.946 29.700 0.025 0.000 0.997 138 E HN 0.643 nan 8.360 nan 0.000 0.429 139 C N 4.950 124.256 119.300 0.010 0.000 2.580 139 C HA 0.278 4.738 4.460 -0.000 0.000 0.371 139 C C 1.782 176.802 174.990 0.049 0.000 1.308 139 C CA -0.657 58.361 59.018 -0.001 0.000 2.428 139 C CB -0.314 27.353 27.740 -0.121 0.000 2.529 139 C HN 1.061 nan 8.230 nan 0.000 0.657 140 W N 0.544 121.879 121.300 0.058 0.000 2.584 140 W HA 0.061 4.721 4.660 -0.000 0.000 0.264 140 W C 1.391 177.967 176.519 0.095 0.000 1.264 140 W CA 0.789 58.188 57.345 0.089 0.000 1.306 140 W CB -1.018 28.511 29.460 0.114 0.000 1.110 140 W HN 0.731 nan 8.180 nan 0.000 0.606 141 Q N 1.447 120.970 119.800 -0.461 0.000 2.119 141 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 141 Q C 1.674 177.602 176.000 -0.120 0.000 0.972 141 Q CA 2.167 57.720 55.803 -0.418 0.000 0.847 141 Q CB -0.456 27.902 28.738 -0.634 0.000 0.903 141 Q HN 0.125 nan 8.270 nan 0.000 0.433 142 D N -0.006 120.339 120.400 -0.091 0.000 2.123 142 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 142 D C 1.669 177.987 176.300 0.030 0.000 0.976 142 D CA 1.028 55.007 54.000 -0.035 0.000 0.831 142 D CB -0.125 40.650 40.800 -0.041 0.000 0.974 142 D HN 0.028 nan 8.370 nan 0.000 0.469 143 K N 1.489 121.939 120.400 0.084 0.000 2.009 143 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 143 K C 1.770 178.478 176.600 0.180 0.000 1.049 143 K CA 1.472 57.836 56.287 0.129 0.000 0.929 143 K CB -0.232 32.377 32.500 0.181 0.000 0.714 143 K HN 0.122 nan 8.250 nan 0.000 0.440 144 E N -0.170 120.185 120.200 0.259 0.000 2.077 144 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 144 E C 2.308 178.997 176.600 0.148 0.000 0.989 144 E CA 1.087 57.682 56.400 0.326 0.000 0.800 144 E CB -0.159 29.794 29.700 0.423 0.000 0.746 144 E HN 0.298 nan 8.360 nan 0.000 0.452 145 R N 1.020 121.556 120.500 0.059 0.000 2.081 145 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 145 R C 2.405 178.714 176.300 0.015 0.000 1.131 145 R CA 1.601 57.698 56.100 -0.005 0.000 0.960 145 R CB -0.053 30.227 30.300 -0.033 0.000 0.856 145 R HN 0.154 nan 8.270 nan 0.000 0.436 146 Q N 0.044 119.866 119.800 0.037 0.000 2.167 146 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 146 Q C 1.955 177.990 176.000 0.058 0.000 0.970 146 Q CA 0.990 56.812 55.803 0.031 0.000 0.855 146 Q CB 0.072 28.819 28.738 0.015 0.000 0.911 146 Q HN 0.261 nan 8.270 nan 0.000 0.438 147 L N 0.806 122.099 121.223 0.116 0.000 2.044 147 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 147 L C 2.133 179.103 176.870 0.167 0.000 1.075 147 L CA 1.677 56.611 54.840 0.156 0.000 0.747 147 L CB -0.392 41.823 42.059 0.261 0.000 0.903 147 L HN 0.082 nan 8.230 nan 0.000 0.435 148 R N -0.640 119.947 120.500 0.144 0.000 2.105 148 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 148 R C 2.162 178.482 176.300 0.033 0.000 1.135 148 R CA 1.330 57.462 56.100 0.054 0.000 0.967 148 R CB -0.562 29.672 30.300 -0.110 0.000 0.861 148 R HN 0.520 nan 8.270 nan 0.000 0.442 149 A N 0.827 123.661 122.820 0.023 0.000 1.968 149 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 149 A C 1.907 179.505 177.584 0.023 0.000 1.169 149 A CA 0.905 52.949 52.037 0.012 0.000 0.638 149 A CB -0.107 18.895 19.000 0.003 0.000 0.812 149 A HN 0.196 nan 8.150 nan 0.000 0.446 150 R N -0.745 119.776 120.500 0.035 0.000 2.246 150 R HA 0.137 4.477 4.340 -0.000 0.000 0.199 150 R C -0.265 176.057 176.300 0.036 0.000 0.984 150 R CA 0.040 56.162 56.100 0.036 0.000 1.015 150 R CB 0.060 30.384 30.300 0.041 0.000 0.930 150 R HN 0.259 nan 8.270 nan 0.000 0.475 151 V N 3.333 123.274 119.914 0.044 0.000 2.390 151 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 151 V C 0.912 177.022 176.094 0.028 0.000 1.043 151 V CA 0.573 62.895 62.300 0.036 0.000 1.047 151 V CB 0.807 32.668 31.823 0.064 0.000 1.066 151 V HN 0.119 nan 8.190 nan 0.000 0.481 152 K N 4.951 125.362 120.400 0.018 0.000 2.400 152 K HA 0.153 4.472 4.320 -0.000 0.000 0.194 152 K C 0.679 177.285 176.600 0.010 0.000 1.033 152 K CA 0.409 56.704 56.287 0.015 0.000 1.021 152 K CB 0.142 32.651 32.500 0.014 0.000 0.808 152 K HN 0.828 nan 8.250 nan 0.000 0.505 153 R N -1.911 118.593 120.500 0.007 0.000 2.739 153 R HA 0.355 4.694 4.340 -0.000 0.000 0.266 153 R C -1.578 174.720 176.300 -0.003 0.000 1.044 153 R CA -0.714 55.388 56.100 0.002 0.000 0.885 153 R CB 0.773 31.071 30.300 -0.003 0.000 1.260 153 R HN -0.233 nan 8.270 nan 0.000 0.477 154 V N 3.239 123.152 119.914 -0.002 0.000 2.407 154 V HA 0.496 4.615 4.120 -0.000 0.000 0.291 154 V C -0.346 175.737 176.094 -0.018 0.000 1.018 154 V CA -0.633 61.661 62.300 -0.010 0.000 0.842 154 V CB 1.474 33.300 31.823 0.005 0.000 0.996 154 V HN 0.530 nan 8.190 nan 0.000 0.426 155 L N 6.297 127.502 121.223 -0.029 0.000 2.354 155 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 155 L C -2.555 174.288 176.870 -0.045 0.000 1.005 155 L CA -2.131 52.689 54.840 -0.034 0.000 0.819 155 L CB 2.812 44.853 42.059 -0.031 0.000 1.311 155 L HN 0.372 nan 8.230 nan 0.000 0.423 156 P HA 0.285 nan 4.420 nan 0.000 0.269 156 P C -0.975 176.297 177.300 -0.047 0.000 1.215 156 P CA 0.047 63.102 63.100 -0.075 0.000 0.780 156 P CB 1.040 32.681 31.700 -0.098 0.000 0.898 157 I N 0.761 121.318 120.570 -0.022 0.000 2.908 157 I HA 0.417 4.587 4.170 -0.000 0.000 0.300 157 I C -1.977 174.211 176.117 0.117 0.000 1.385 157 I CA -0.648 60.661 61.300 0.015 0.000 1.004 157 I CB 2.577 40.569 38.000 -0.015 0.000 1.309 157 I HN 0.184 nan 8.210 nan 0.000 0.449 158 D N 5.266 125.722 120.400 0.093 0.000 2.479 158 D HA 0.221 4.861 4.640 -0.000 0.000 0.246 158 D C 0.541 176.831 176.300 -0.017 0.000 1.336 158 D CA -0.388 53.679 54.000 0.111 0.000 0.967 158 D CB 1.976 42.920 40.800 0.239 0.000 1.275 158 D HN 0.353 nan 8.370 nan 0.000 0.577 159 V N 2.276 122.094 119.914 -0.160 0.000 3.241 159 V HA -0.060 4.059 4.120 -0.000 0.000 0.269 159 V C 1.370 177.463 176.094 -0.002 0.000 1.151 159 V CA 1.071 63.288 62.300 -0.139 0.000 1.158 159 V CB -0.771 30.900 31.823 -0.254 0.000 0.764 159 V HN 0.515 nan 8.190 nan 0.000 0.508 160 H N -0.300 118.843 119.070 0.121 0.000 2.535 160 H HA 0.249 4.804 4.556 -0.000 0.000 0.273 160 H C 0.807 176.226 175.328 0.153 0.000 0.983 160 H CA 0.374 56.533 56.048 0.185 0.000 1.238 160 H CB 0.116 29.921 29.762 0.071 0.000 1.412 160 H HN 0.510 nan 8.280 nan 0.000 0.562 161 Q N 1.054 120.920 119.800 0.109 0.000 2.327 161 Q HA 0.100 4.440 4.340 -0.000 0.000 0.254 161 Q C -1.590 174.150 176.000 -0.434 0.000 0.952 161 Q CA -2.116 53.632 55.803 -0.091 0.000 0.884 161 Q CB 0.724 29.444 28.738 -0.030 0.000 1.224 161 Q HN 0.115 nan 8.270 nan 0.000 0.422 162 P HA -0.157 nan 4.420 nan 0.000 0.217 162 P C -0.281 176.840 177.300 -0.299 0.000 1.148 162 P CA 1.460 64.170 63.100 -0.650 0.000 0.828 162 P CB 0.387 31.906 31.700 -0.301 0.000 0.783 163 Q N -1.070 118.625 119.800 -0.176 0.000 2.560 163 Q HA 0.191 4.531 4.340 -0.000 0.000 0.238 163 Q C -1.945 174.018 176.000 -0.061 0.000 1.079 163 Q CA -1.833 53.918 55.803 -0.087 0.000 0.866 163 Q CB 0.993 29.696 28.738 -0.059 0.000 1.153 163 Q HN 0.131 nan 8.270 nan 0.000 0.530 164 P HA -0.180 nan 4.420 nan 0.000 0.218 164 P C 0.579 177.871 177.300 -0.014 0.000 1.146 164 P CA 1.246 64.336 63.100 -0.017 0.000 0.813 164 P CB 0.322 32.020 31.700 -0.002 0.000 0.778 165 L N -2.928 118.283 121.223 -0.020 0.000 2.592 165 L HA 0.301 4.641 4.340 -0.000 0.000 0.227 165 L C 1.177 178.034 176.870 -0.021 0.000 1.127 165 L CA 0.081 54.909 54.840 -0.020 0.000 0.884 165 L CB -0.798 41.249 42.059 -0.020 0.000 1.065 165 L HN 0.094 nan 8.230 nan 0.000 0.457 166 G N 0.424 109.210 108.800 -0.022 0.000 2.728 166 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.294 166 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.294 166 G C -0.464 174.423 174.900 -0.022 0.000 1.342 166 G CA -0.466 44.620 45.100 -0.022 0.000 0.866 166 G HN 0.340 nan 8.290 nan 0.000 0.534 167 A N -0.640 122.169 122.820 -0.020 0.000 2.309 167 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 167 A C 1.653 179.229 177.584 -0.014 0.000 1.165 167 A CA 1.363 53.389 52.037 -0.017 0.000 0.821 167 A CB 0.666 19.656 19.000 -0.016 0.000 1.102 167 A HN 2.929 nan 8.150 nan 0.000 0.500 168 G N 1.793 110.586 108.800 -0.012 0.000 2.198 168 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.260 168 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.260 168 G C 0.547 175.441 174.900 -0.010 0.000 1.025 168 G CA 0.776 45.870 45.100 -0.010 0.000 0.769 168 G HN 2.158 nan 8.290 nan 0.000 0.507 169 S N -0.493 115.200 115.700 -0.012 0.000 2.560 169 S HA 0.391 4.861 4.470 -0.000 0.000 0.276 169 S C -0.305 174.289 174.600 -0.010 0.000 1.350 169 S CA -0.018 58.175 58.200 -0.013 0.000 1.024 169 S CB 1.152 64.343 63.200 -0.015 0.000 0.864 169 S HN 0.104 nan 8.310 nan 0.000 0.536 170 P HA 0.186 nan 4.420 nan 0.000 0.223 170 P C 0.316 177.613 177.300 -0.005 0.000 1.151 170 P CA 0.923 64.019 63.100 -0.007 0.000 0.787 170 P CB -0.270 31.425 31.700 -0.008 0.000 0.788 171 A N 1.251 124.066 122.820 -0.007 0.000 2.477 171 A HA 0.333 4.653 4.320 -0.000 0.000 0.246 171 A C -2.139 175.444 177.584 -0.000 0.000 1.078 171 A CA -0.998 51.035 52.037 -0.006 0.000 0.770 171 A CB -0.903 18.090 19.000 -0.012 0.000 1.011 171 A HN 0.039 nan 8.150 nan 0.000 0.494 172 P HA 0.312 nan 4.420 nan 0.000 0.270 172 P C -0.948 176.360 177.300 0.013 0.000 1.242 172 P CA 0.519 63.627 63.100 0.013 0.000 0.768 172 P CB 0.252 31.965 31.700 0.022 0.000 0.820 173 L N 5.550 126.779 121.223 0.012 0.000 2.354 173 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 173 L C -1.745 175.134 176.870 0.014 0.000 1.005 173 L CA -2.025 52.822 54.840 0.011 0.000 0.819 173 L CB 1.959 44.020 42.059 0.003 0.000 1.311 173 L HN 0.265 nan 8.230 nan 0.000 0.423 174 P HA 0.373 nan 4.420 nan 0.000 0.282 174 P C -0.782 176.538 177.300 0.033 0.000 1.249 174 P CA -0.462 62.649 63.100 0.019 0.000 0.806 174 P CB 1.447 33.157 31.700 0.016 0.000 0.984 175 A N 1.726 124.565 122.820 0.031 0.000 2.386 175 A HA 0.100 4.420 4.320 -0.000 0.000 0.248 175 A C 1.077 178.709 177.584 0.080 0.000 1.082 175 A CA -0.241 51.821 52.037 0.043 0.000 0.789 175 A CB -0.041 18.963 19.000 0.007 0.000 1.025 175 A HN 0.597 nan 8.150 nan 0.000 0.490 176 D N 0.097 120.578 120.400 0.135 0.000 2.234 176 D HA 0.244 4.884 4.640 -0.000 0.000 0.205 176 D C 0.644 177.086 176.300 0.238 0.000 0.962 176 D CA 1.821 55.954 54.000 0.221 0.000 0.855 176 D CB 0.145 41.154 40.800 0.347 0.000 0.951 176 D HN 0.709 nan 8.370 nan 0.000 0.500 177 A N -0.088 122.795 122.820 0.106 0.000 2.606 177 A HA 0.653 4.973 4.320 -0.000 0.000 0.293 177 A C -1.592 175.951 177.584 -0.067 0.000 1.082 177 A CA -0.622 51.445 52.037 0.049 0.000 0.685 177 A CB 1.199 20.210 19.000 0.019 0.000 1.284 177 A HN 0.035 nan 8.150 nan 0.000 0.408 178 L N 0.988 122.198 121.223 -0.021 0.000 2.362 178 L HA 0.723 5.063 4.340 -0.000 0.000 0.271 178 L C -0.872 175.955 176.870 -0.072 0.000 1.002 178 L CA -1.061 53.745 54.840 -0.056 0.000 0.818 178 L CB 2.024 44.074 42.059 -0.014 0.000 1.298 178 L HN 0.487 nan 8.230 nan 0.000 0.420 179 V N 1.188 121.044 119.914 -0.097 0.000 2.715 179 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 179 V C -0.369 175.666 176.094 -0.099 0.000 1.054 179 V CA -0.450 61.797 62.300 -0.088 0.000 0.928 179 V CB 2.036 33.810 31.823 -0.082 0.000 1.007 179 V HN 0.770 nan 8.190 nan 0.000 0.437 180 S N 2.399 118.041 115.700 -0.097 0.000 2.616 180 S HA 0.707 5.176 4.470 -0.000 0.000 0.276 180 S C -0.936 173.609 174.600 -0.091 0.000 1.159 180 S CA 0.065 58.210 58.200 -0.092 0.000 1.000 180 S CB 1.044 64.191 63.200 -0.088 0.000 1.117 180 S HN 1.297 nan 8.310 nan 0.000 0.464 181 A N 3.367 126.158 122.820 -0.049 0.000 2.291 181 A HA 0.791 5.111 4.320 -0.000 0.000 0.311 181 A C -0.034 177.653 177.584 0.172 0.000 1.224 181 A CA -0.513 51.524 52.037 0.000 0.000 0.821 181 A CB -0.392 18.718 19.000 0.183 0.000 1.172 181 A HN 1.457 nan 8.150 nan 0.000 0.494 182 F N 0.435 120.394 119.950 0.014 0.000 3.091 182 F HA -0.290 4.236 4.527 -0.000 0.000 0.288 182 F C 1.468 177.298 175.800 0.050 0.000 0.907 182 F CA 0.882 58.902 58.000 0.034 0.000 1.028 182 F CB -1.726 37.315 39.000 0.069 0.000 1.022 182 F HN 0.697 nan 8.300 nan 0.000 0.665 183 C N -0.370 119.008 119.300 0.130 0.000 2.508 183 C HA 0.186 4.646 4.460 -0.000 0.000 0.303 183 C C 2.568 177.605 174.990 0.078 0.000 1.496 183 C CA 0.837 59.893 59.018 0.064 0.000 2.041 183 C CB -1.037 26.686 27.740 -0.029 0.000 2.011 183 C HN 0.516 nan 8.230 nan 0.000 0.655 184 L N 2.299 123.560 121.223 0.065 0.000 1.978 184 L HA -0.168 4.171 4.340 -0.000 0.000 0.218 184 L C 2.901 179.971 176.870 0.334 0.000 1.075 184 L CA 2.565 57.441 54.840 0.059 0.000 0.767 184 L CB -1.155 40.782 42.059 -0.203 0.000 0.890 184 L HN 0.607 nan 8.230 nan 0.000 0.434 185 E N 1.145 121.658 120.200 0.522 0.000 2.204 185 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 185 E C 1.924 178.725 176.600 0.335 0.000 0.989 185 E CA 1.446 58.115 56.400 0.447 0.000 0.824 185 E CB -0.195 29.693 29.700 0.312 0.000 0.756 185 E HN 0.446 nan 8.360 nan 0.000 0.477 186 A N 1.399 124.416 122.820 0.328 0.000 2.206 186 A HA 0.093 4.413 4.320 -0.000 0.000 0.211 186 A C 2.037 179.884 177.584 0.438 0.000 1.158 186 A CA 1.047 53.330 52.037 0.410 0.000 0.761 186 A CB -0.114 19.135 19.000 0.416 0.000 0.801 186 A HN 0.326 nan 8.150 nan 0.000 0.473 187 V N -4.816 115.277 119.914 0.298 0.000 3.382 187 V HA 0.365 4.485 4.120 -0.000 0.000 0.296 187 V C 0.081 176.364 176.094 0.315 0.000 1.529 187 V CA 0.118 62.570 62.300 0.252 0.000 1.048 187 V CB 0.028 31.819 31.823 -0.052 0.000 0.878 187 V HN 0.115 nan 8.190 nan 0.000 0.442 188 S N 3.680 119.567 115.700 0.311 0.000 2.438 188 S HA 0.529 4.998 4.470 -0.000 0.000 0.316 188 S C -1.653 173.072 174.600 0.209 0.000 1.084 188 S CA -0.703 57.681 58.200 0.308 0.000 1.107 188 S CB 1.831 65.253 63.200 0.370 0.000 0.981 188 S HN 0.394 nan 8.310 nan 0.000 0.466 189 P HA -0.055 nan 4.420 nan 0.000 0.218 189 P C -0.111 177.240 177.300 0.085 0.000 1.149 189 P CA 1.270 64.427 63.100 0.094 0.000 0.817 189 P CB -0.150 31.576 31.700 0.044 0.000 0.785 190 D N -3.357 117.096 120.400 0.089 0.000 2.626 190 D HA 0.120 4.760 4.640 -0.000 0.000 0.278 190 D C 0.652 177.011 176.300 0.099 0.000 1.211 190 D CA -0.890 53.153 54.000 0.071 0.000 0.903 190 D CB 0.022 40.849 40.800 0.045 0.000 1.408 190 D HN -0.294 nan 8.370 nan 0.000 0.454 191 L N 0.809 122.067 121.223 0.059 0.000 2.042 191 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 191 L C 2.189 179.143 176.870 0.139 0.000 1.076 191 L CA 2.694 57.575 54.840 0.069 0.000 0.749 191 L CB -1.242 40.819 42.059 0.004 0.000 0.893 191 L HN 0.692 nan 8.230 nan 0.000 0.432 192 A N -1.886 120.985 122.820 0.085 0.000 1.940 192 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 192 A C 2.540 180.169 177.584 0.075 0.000 1.176 192 A CA 1.998 54.076 52.037 0.069 0.000 0.631 192 A CB -1.069 17.955 19.000 0.039 0.000 0.814 192 A HN 0.534 nan 8.150 nan 0.000 0.446 193 S N -1.524 114.231 115.700 0.092 0.000 2.356 193 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 193 S C 1.767 176.455 174.600 0.146 0.000 1.032 193 S CA 1.570 59.827 58.200 0.094 0.000 1.005 193 S CB -0.545 62.705 63.200 0.082 0.000 0.867 193 S HN 0.595 nan 8.310 nan 0.000 0.449 194 F N 2.290 122.266 119.950 0.042 0.000 2.065 194 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 194 F C 2.515 178.304 175.800 -0.019 0.000 1.112 194 F CA 2.464 60.481 58.000 0.028 0.000 1.212 194 F CB -0.859 38.156 39.000 0.025 0.000 0.975 194 F HN 0.296 nan 8.300 nan 0.000 0.476 195 Q N 0.763 120.649 119.800 0.145 0.000 2.030 195 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 195 Q C 2.342 178.260 176.000 -0.136 0.000 0.986 195 Q CA 2.096 57.907 55.803 0.013 0.000 0.843 195 Q CB -0.398 28.386 28.738 0.076 0.000 0.904 195 Q HN 0.403 nan 8.270 nan 0.000 0.420 196 R N -0.407 120.009 120.500 -0.140 0.000 2.091 196 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 196 R C 2.267 178.164 176.300 -0.671 0.000 1.136 196 R CA 1.253 57.158 56.100 -0.324 0.000 0.959 196 R CB -0.590 29.589 30.300 -0.200 0.000 0.856 196 R HN 0.394 nan 8.270 nan 0.000 0.437 197 A N 1.275 123.848 122.820 -0.411 0.000 1.877 197 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 197 A C 2.081 179.465 177.584 -0.334 0.000 1.186 197 A CA 1.053 52.871 52.037 -0.364 0.000 0.620 197 A CB -0.501 18.354 19.000 -0.242 0.000 0.822 197 A HN 0.239 nan 8.150 nan 0.000 0.443 198 L N 0.279 121.276 121.223 -0.378 0.000 2.079 198 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 198 L C 1.490 178.288 176.870 -0.120 0.000 1.081 198 L CA 2.523 57.198 54.840 -0.275 0.000 0.752 198 L CB -0.828 41.039 42.059 -0.320 0.000 0.896 198 L HN 0.342 nan 8.230 nan 0.000 0.433 199 D N -1.258 119.045 120.400 -0.160 0.000 2.117 199 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 199 D C 2.032 178.350 176.300 0.030 0.000 0.987 199 D CA 1.748 55.707 54.000 -0.069 0.000 0.829 199 D CB -0.232 40.514 40.800 -0.089 0.000 0.961 199 D HN 0.601 nan 8.370 nan 0.000 0.460 200 H N 0.328 119.380 119.070 -0.029 0.000 2.326 200 H HA -0.011 4.544 4.556 -0.000 0.000 0.301 200 H C 2.387 177.697 175.328 -0.031 0.000 1.081 200 H CA 0.993 57.024 56.048 -0.027 0.000 1.334 200 H CB -0.045 29.701 29.762 -0.027 0.000 1.385 200 H HN 0.205 nan 8.280 nan 0.000 0.504 201 I N -0.679 119.936 120.570 0.074 0.000 2.493 201 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 201 I C 1.730 177.874 176.117 0.045 0.000 1.160 201 I CA 1.347 62.665 61.300 0.030 0.000 1.445 201 I CB -0.428 37.561 38.000 -0.018 0.000 1.086 201 I HN 0.038 nan 8.210 nan 0.000 0.433 202 T N 1.292 115.883 114.554 0.061 0.000 2.833 202 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 202 T C 1.969 176.671 174.700 0.003 0.000 1.054 202 T CA 2.184 64.317 62.100 0.055 0.000 1.135 202 T CB -0.676 68.206 68.868 0.023 0.000 0.869 202 T HN 0.727 nan 8.240 nan 0.000 0.466 203 T N 0.949 115.512 114.554 0.015 0.000 2.977 203 T HA 0.051 4.401 4.350 -0.000 0.000 0.271 203 T C 1.796 176.496 174.700 0.001 0.000 1.105 203 T CA 0.659 62.760 62.100 0.002 0.000 1.116 203 T CB -0.650 68.225 68.868 0.012 0.000 0.878 203 T HN 0.361 nan 8.240 nan 0.000 0.509 204 L N -0.523 120.705 121.223 0.009 0.000 2.418 204 L HA 0.363 4.703 4.340 -0.000 0.000 0.218 204 L C 0.800 177.676 176.870 0.011 0.000 1.125 204 L CA -0.124 54.719 54.840 0.006 0.000 0.835 204 L CB -0.256 41.805 42.059 0.004 0.000 0.953 204 L HN 0.277 nan 8.230 nan 0.000 0.454 205 L N 0.934 122.166 121.223 0.014 0.000 2.309 205 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 205 L C 0.536 177.410 176.870 0.007 0.000 1.036 205 L CA -0.471 54.384 54.840 0.026 0.000 0.806 205 L CB 1.137 43.228 42.059 0.055 0.000 1.220 205 L HN 0.142 nan 8.230 nan 0.000 0.429 206 R N 4.478 124.992 120.500 0.025 0.000 2.641 206 R HA 0.404 4.744 4.340 -0.000 0.000 0.269 206 R C -2.421 173.872 176.300 -0.011 0.000 1.074 206 R CA -1.288 54.821 56.100 0.014 0.000 1.133 206 R CB -0.251 30.072 30.300 0.039 0.000 1.029 206 R HN 0.429 nan 8.270 nan 0.000 0.488 207 P HA 0.069 nan 4.420 nan 0.000 0.267 207 P C 0.291 177.570 177.300 -0.036 0.000 1.205 207 P CA 1.030 64.097 63.100 -0.055 0.000 0.765 207 P CB 1.025 32.696 31.700 -0.048 0.000 0.828 208 G N 1.867 110.628 108.800 -0.065 0.000 2.195 208 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.246 208 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.246 208 G C 0.622 175.484 174.900 -0.062 0.000 0.984 208 G CA -0.153 44.913 45.100 -0.057 0.000 0.633 208 G HN 0.878 nan 8.290 nan 0.000 0.525 209 G N -0.766 108.023 108.800 -0.017 0.000 2.616 209 G HA2 0.548 4.508 3.960 -0.000 0.000 0.268 209 G HA3 0.548 4.508 3.960 -0.000 0.000 0.268 209 G C -0.378 174.516 174.900 -0.010 0.000 1.213 209 G CA -0.333 44.818 45.100 0.084 0.000 0.926 209 G HN 0.466 nan 8.290 nan 0.000 0.523 210 H N -0.846 118.348 119.070 0.207 0.000 2.524 210 H HA 0.433 4.989 4.556 -0.000 0.000 0.353 210 H C -1.008 174.418 175.328 0.162 0.000 1.136 210 H CA -0.531 55.664 56.048 0.245 0.000 1.193 210 H CB 2.437 32.377 29.762 0.297 0.000 1.558 210 H HN 0.326 nan 8.280 nan 0.000 0.515 211 L N 3.462 124.823 121.223 0.230 0.000 2.356 211 L HA 0.362 4.702 4.340 -0.000 0.000 0.277 211 L C -1.460 175.380 176.870 -0.050 0.000 0.996 211 L CA -0.494 54.366 54.840 0.034 0.000 0.822 211 L CB 1.077 43.063 42.059 -0.122 0.000 1.256 211 L HN 0.456 nan 8.230 nan 0.000 0.413 212 L N 6.199 127.352 121.223 -0.117 0.000 2.276 212 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 212 L C -0.948 175.781 176.870 -0.234 0.000 1.024 212 L CA -0.654 54.037 54.840 -0.248 0.000 0.826 212 L CB 1.467 43.402 42.059 -0.207 0.000 1.211 212 L HN 0.517 nan 8.230 nan 0.000 0.422 213 L N 5.468 126.510 121.223 -0.302 0.000 2.305 213 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 213 L C -0.455 176.306 176.870 -0.181 0.000 1.013 213 L CA -0.021 54.732 54.840 -0.145 0.000 0.819 213 L CB 1.462 43.521 42.059 -0.001 0.000 1.227 213 L HN 0.375 nan 8.230 nan 0.000 0.417 214 I N 4.134 124.526 120.570 -0.297 0.000 2.530 214 I HA 0.857 5.026 4.170 -0.000 0.000 0.297 214 I C 0.343 175.701 176.117 -1.265 0.000 1.011 214 I CA -0.551 60.379 61.300 -0.617 0.000 1.107 214 I CB 1.965 39.773 38.000 -0.321 0.000 1.285 214 I HN 0.703 nan 8.210 nan 0.000 0.436 215 G N 2.948 110.520 108.800 -2.047 0.000 2.559 215 G HA2 0.660 4.620 3.960 -0.000 0.000 0.291 215 G HA3 0.660 4.620 3.960 -0.000 0.000 0.291 215 G C -1.726 172.651 174.900 -0.872 0.000 1.424 215 G CA -0.603 43.505 45.100 -1.654 0.000 0.786 215 G HN 0.762 nan 8.290 nan 0.000 0.485 216 A N -0.527 122.253 122.820 -0.067 0.000 2.371 216 A HA 0.735 5.055 4.320 -0.000 0.000 0.257 216 A C -0.197 177.532 177.584 0.241 0.000 1.089 216 A CA -0.127 52.029 52.037 0.197 0.000 0.794 216 A CB 0.335 19.475 19.000 0.232 0.000 1.029 216 A HN 0.680 nan 8.150 nan 0.000 0.488 217 L N 1.656 122.992 121.223 0.188 0.000 2.322 217 L HA 0.389 4.729 4.340 -0.000 0.000 0.281 217 L C -0.006 176.899 176.870 0.057 0.000 1.014 217 L CA -0.525 54.405 54.840 0.149 0.000 0.815 217 L CB 1.350 43.494 42.059 0.142 0.000 1.247 217 L HN 0.838 nan 8.230 nan 0.000 0.421 218 E N 1.087 121.303 120.200 0.026 0.000 2.328 218 E HA -0.257 4.093 4.350 -0.000 0.000 0.233 218 E C -0.217 176.378 176.600 -0.010 0.000 1.219 218 E CA 0.818 57.218 56.400 -0.000 0.000 0.717 218 E CB -1.124 28.570 29.700 -0.010 0.000 1.210 218 E HN 0.715 nan 8.360 nan 0.000 0.381 219 E N 0.107 120.310 120.200 0.005 0.000 2.179 219 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 219 E C 0.698 177.311 176.600 0.022 0.000 0.945 219 E CA 0.262 56.645 56.400 -0.029 0.000 0.792 219 E CB 0.946 30.637 29.700 -0.014 0.000 1.125 219 E HN 0.072 nan 8.360 nan 0.000 0.397 220 S N 4.229 119.933 115.700 0.006 0.000 2.559 220 S HA 0.213 4.683 4.470 -0.000 0.000 0.226 220 S C -0.088 174.679 174.600 0.278 0.000 1.030 220 S CA -0.742 57.542 58.200 0.140 0.000 0.956 220 S CB 0.045 63.352 63.200 0.178 0.000 0.900 220 S HN 0.623 nan 8.310 nan 0.000 0.510 221 W N 0.383 121.757 121.300 0.123 0.000 3.248 221 W HA 0.664 5.324 4.660 -0.000 0.000 0.311 221 W C -2.049 174.596 176.519 0.211 0.000 1.258 221 W CA -1.634 55.783 57.345 0.120 0.000 1.191 221 W CB 0.215 29.698 29.460 0.038 0.000 1.389 221 W HN 0.152 nan 8.180 nan 0.000 0.561 222 Y N 0.375 120.871 120.300 0.326 0.000 2.625 222 Y HA 0.800 5.349 4.550 -0.000 0.000 0.338 222 Y C -1.742 174.364 175.900 0.344 0.000 1.123 222 Y CA -1.796 56.434 58.100 0.217 0.000 1.046 222 Y CB 1.456 39.962 38.460 0.077 0.000 1.299 222 Y HN 0.379 nan 8.280 nan 0.000 0.464 223 L N 2.728 124.128 121.223 0.295 0.000 2.325 223 L HA 0.845 5.185 4.340 -0.000 0.000 0.278 223 L C -0.212 176.706 176.870 0.080 0.000 1.023 223 L CA -1.161 53.748 54.840 0.114 0.000 0.811 223 L CB 2.010 44.175 42.059 0.176 0.000 1.249 223 L HN 0.956 nan 8.230 nan 0.000 0.431 224 A N 2.355 125.127 122.820 -0.079 0.000 3.355 224 A HA 0.658 4.978 4.320 -0.000 0.000 0.290 224 A C 0.401 177.876 177.584 -0.182 0.000 0.973 224 A CA 0.171 52.116 52.037 -0.153 0.000 0.933 224 A CB 0.195 18.920 19.000 -0.459 0.000 1.138 224 A HN 1.018 nan 8.150 nan 0.000 0.490 225 G N 0.637 109.386 108.800 -0.086 0.000 2.669 225 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.250 225 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.250 225 G C 0.755 175.622 174.900 -0.055 0.000 1.247 225 G CA 0.298 45.360 45.100 -0.064 0.000 0.958 225 G HN 0.344 nan 8.290 nan 0.000 0.559 226 E N 1.206 121.377 120.200 -0.049 0.000 2.072 226 E HA 0.193 4.543 4.350 -0.000 0.000 0.191 226 E C 1.895 178.457 176.600 -0.063 0.000 0.985 226 E CA 1.095 57.469 56.400 -0.044 0.000 0.801 226 E CB -0.648 29.037 29.700 -0.025 0.000 0.750 226 E HN 1.253 nan 8.360 nan 0.000 0.452 227 A N 2.322 125.097 122.820 -0.076 0.000 2.515 227 A HA 0.107 4.427 4.320 -0.000 0.000 0.263 227 A C 0.378 177.870 177.584 -0.153 0.000 1.096 227 A CA 0.118 52.090 52.037 -0.108 0.000 0.769 227 A CB -0.395 18.545 19.000 -0.100 0.000 1.040 227 A HN 0.087 nan 8.150 nan 0.000 0.505 228 R N 3.415 123.826 120.500 -0.148 0.000 2.275 228 R HA 0.537 4.877 4.340 -0.000 0.000 0.326 228 R C -1.540 174.658 176.300 -0.169 0.000 0.973 228 R CA -0.491 55.520 56.100 -0.148 0.000 0.854 228 R CB 0.255 30.474 30.300 -0.135 0.000 1.156 228 R HN 0.586 nan 8.270 nan 0.000 0.487 229 L N 2.954 124.014 121.223 -0.272 0.000 2.325 229 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 229 L C 0.260 177.120 176.870 -0.016 0.000 1.054 229 L CA -0.483 54.201 54.840 -0.259 0.000 0.804 229 L CB 1.962 43.694 42.059 -0.545 0.000 1.200 229 L HN 0.521 nan 8.230 nan 0.000 0.436 230 T N 2.425 117.006 114.554 0.045 0.000 2.729 230 T HA 0.446 4.796 4.350 -0.000 0.000 0.296 230 T C -0.037 174.775 174.700 0.187 0.000 0.928 230 T CA -0.289 61.894 62.100 0.138 0.000 1.045 230 T CB 0.726 69.651 68.868 0.096 0.000 0.902 230 T HN 0.244 nan 8.240 nan 0.000 0.500 231 V N 4.221 124.276 119.914 0.236 0.000 2.547 231 V HA 0.368 4.488 4.120 -0.000 0.000 0.299 231 V C 0.325 176.523 176.094 0.173 0.000 1.040 231 V CA -0.882 61.567 62.300 0.248 0.000 0.913 231 V CB 2.040 34.039 31.823 0.293 0.000 0.992 231 V HN 0.634 nan 8.190 nan 0.000 0.449 232 V N 7.771 127.776 119.914 0.152 0.000 2.439 232 V HA 0.307 4.426 4.120 -0.000 0.000 0.271 232 V C -1.919 174.198 176.094 0.039 0.000 1.040 232 V CA -1.583 60.767 62.300 0.084 0.000 1.002 232 V CB 1.425 33.287 31.823 0.065 0.000 1.000 232 V HN 0.822 nan 8.190 nan 0.000 0.477 233 P HA 0.212 nan 4.420 nan 0.000 0.271 233 P C -0.707 176.553 177.300 -0.067 0.000 1.226 233 P CA 0.275 63.374 63.100 -0.002 0.000 0.765 233 P CB 1.108 32.814 31.700 0.009 0.000 0.835 234 V N 0.859 120.714 119.914 -0.098 0.000 2.960 234 V HA 0.835 4.955 4.120 -0.000 0.000 0.315 234 V C 0.090 176.109 176.094 -0.124 0.000 1.087 234 V CA -0.989 61.197 62.300 -0.189 0.000 0.982 234 V CB 1.664 33.240 31.823 -0.411 0.000 1.039 234 V HN 0.642 nan 8.190 nan 0.000 0.437 235 S N 0.282 115.894 115.700 -0.147 0.000 2.747 235 S HA 0.459 4.929 4.470 -0.000 0.000 0.300 235 S C 0.851 175.358 174.600 -0.155 0.000 1.121 235 S CA 0.208 58.346 58.200 -0.103 0.000 0.995 235 S CB 1.643 64.796 63.200 -0.078 0.000 1.113 235 S HN 1.059 nan 8.310 nan 0.000 0.547 236 E N 0.336 120.475 120.200 -0.101 0.000 2.077 236 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 236 E C 1.309 177.827 176.600 -0.138 0.000 0.989 236 E CA 1.376 57.702 56.400 -0.124 0.000 0.800 236 E CB -0.115 29.568 29.700 -0.029 0.000 0.746 236 E HN 0.662 nan 8.360 nan 0.000 0.452 237 E N 0.782 120.925 120.200 -0.095 0.000 2.072 237 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 237 E C 1.966 178.509 176.600 -0.095 0.000 0.985 237 E CA 0.980 57.334 56.400 -0.078 0.000 0.801 237 E CB -0.185 29.484 29.700 -0.052 0.000 0.750 237 E HN 0.454 nan 8.360 nan 0.000 0.452 238 E N 0.428 120.556 120.200 -0.121 0.000 2.118 238 E HA -0.129 4.220 4.350 -0.000 0.000 0.195 238 E C 2.186 178.692 176.600 -0.156 0.000 0.992 238 E CA 1.031 57.350 56.400 -0.134 0.000 0.804 238 E CB 0.033 29.629 29.700 -0.173 0.000 0.741 238 E HN 0.011 nan 8.360 nan 0.000 0.458 239 V N 1.066 120.832 119.914 -0.246 0.000 2.295 239 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 239 V C 2.437 178.437 176.094 -0.158 0.000 1.049 239 V CA 1.859 63.991 62.300 -0.280 0.000 1.024 239 V CB -0.464 30.976 31.823 -0.639 0.000 0.648 239 V HN 0.217 nan 8.190 nan 0.000 0.447 240 R N 0.013 120.427 120.500 -0.143 0.000 2.083 240 R HA -0.257 4.083 4.340 -0.000 0.000 0.237 240 R C 2.364 178.637 176.300 -0.045 0.000 1.137 240 R CA 2.246 58.294 56.100 -0.086 0.000 0.951 240 R CB -0.257 30.003 30.300 -0.066 0.000 0.851 240 R HN 0.537 nan 8.270 nan 0.000 0.434 241 E N 0.286 120.463 120.200 -0.037 0.000 2.110 241 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 241 E C 1.627 178.235 176.600 0.014 0.000 0.988 241 E CA 1.613 58.006 56.400 -0.012 0.000 0.804 241 E CB -0.192 29.498 29.700 -0.016 0.000 0.745 241 E HN 0.439 nan 8.360 nan 0.000 0.458 242 A N 0.400 123.240 122.820 0.032 0.000 1.902 242 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 242 A C 2.304 179.928 177.584 0.066 0.000 1.181 242 A CA 1.486 53.571 52.037 0.080 0.000 0.623 242 A CB -0.787 18.339 19.000 0.209 0.000 0.818 242 A HN 0.341 nan 8.150 nan 0.000 0.443 243 L N -0.643 120.600 121.223 0.035 0.000 2.046 243 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 243 L C 2.551 179.515 176.870 0.157 0.000 1.077 243 L CA 1.177 56.052 54.840 0.058 0.000 0.747 243 L CB -0.561 41.449 42.059 -0.082 0.000 0.896 243 L HN 0.247 nan 8.230 nan 0.000 0.432 244 V N -0.396 119.560 119.914 0.070 0.000 2.295 244 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 244 V C 2.638 178.757 176.094 0.042 0.000 1.049 244 V CA 1.787 64.117 62.300 0.050 0.000 1.024 244 V CB -0.543 31.289 31.823 0.015 0.000 0.648 244 V HN 0.362 nan 8.190 nan 0.000 0.447 245 R N 0.106 120.630 120.500 0.039 0.000 2.159 245 R HA -0.118 4.221 4.340 -0.000 0.000 0.237 245 R C 2.247 178.560 176.300 0.022 0.000 1.131 245 R CA 1.623 57.738 56.100 0.025 0.000 0.982 245 R CB -0.329 29.987 30.300 0.028 0.000 0.868 245 R HN 0.473 nan 8.270 nan 0.000 0.453 246 S N -1.801 113.934 115.700 0.058 0.000 2.524 246 S HA 0.216 4.685 4.470 -0.000 0.000 0.216 246 S C 0.730 175.273 174.600 -0.095 0.000 0.987 246 S CA 0.582 58.801 58.200 0.031 0.000 0.909 246 S CB 1.209 64.500 63.200 0.152 0.000 0.781 246 S HN 0.627 nan 8.310 nan 0.000 0.521 247 G N 0.644 109.394 108.800 -0.084 0.000 2.151 247 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.156 247 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.156 247 G C -0.430 174.300 174.900 -0.283 0.000 1.017 247 G CA -0.655 44.334 45.100 -0.185 0.000 0.686 247 G HN 0.406 nan 8.290 nan 0.000 0.503 248 Y N -0.133 120.131 120.300 -0.061 0.000 2.487 248 Y HA 0.657 5.207 4.550 -0.001 0.000 0.337 248 Y C 0.634 176.482 175.900 -0.086 0.000 1.076 248 Y CA -0.886 57.167 58.100 -0.078 0.000 1.115 248 Y CB 1.541 39.956 38.460 -0.074 0.000 1.235 248 Y HN 0.068 nan 8.280 nan 0.000 0.468 249 K N 1.873 122.312 120.400 0.063 0.000 2.211 249 K HA 0.497 4.817 4.320 -0.000 0.000 0.275 249 K C -1.365 175.202 176.600 -0.055 0.000 1.024 249 K CA -0.505 55.770 56.287 -0.019 0.000 0.887 249 K CB 0.803 33.259 32.500 -0.073 0.000 1.084 249 K HN 0.506 nan 8.250 nan 0.000 0.463 250 V N 6.551 126.423 119.914 -0.070 0.000 2.427 250 V HA 0.133 4.253 4.120 -0.000 0.000 0.268 250 V C 1.225 177.213 176.094 -0.176 0.000 1.046 250 V CA -0.243 61.991 62.300 -0.110 0.000 0.970 250 V CB 0.889 32.669 31.823 -0.072 0.000 1.001 250 V HN 0.804 nan 8.190 nan 0.000 0.476 251 R N 2.353 122.667 120.500 -0.311 0.000 2.189 251 R HA 0.222 4.561 4.340 -0.000 0.000 0.203 251 R C -0.136 176.027 176.300 -0.229 0.000 1.012 251 R CA 0.265 56.085 56.100 -0.467 0.000 1.015 251 R CB 0.321 29.902 30.300 -1.197 0.000 0.938 251 R HN 0.757 nan 8.270 nan 0.000 0.472 252 D N -0.375 119.993 120.400 -0.054 0.000 2.871 252 D HA 0.242 4.882 4.640 -0.000 0.000 0.209 252 D C -2.074 174.317 176.300 0.151 0.000 1.292 252 D CA -0.475 53.611 54.000 0.143 0.000 0.869 252 D CB 1.271 42.310 40.800 0.398 0.000 1.663 252 D HN -0.173 nan 8.370 nan 0.000 0.557 253 L N 4.297 125.619 121.223 0.165 0.000 2.518 253 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 253 L C -1.107 175.920 176.870 0.261 0.000 0.982 253 L CA -0.295 54.655 54.840 0.183 0.000 0.873 253 L CB 0.920 43.027 42.059 0.079 0.000 1.198 253 L HN 0.520 nan 8.230 nan 0.000 0.427 254 R N 1.937 122.684 120.500 0.411 0.000 2.787 254 R HA 0.904 5.244 4.340 -0.000 0.000 0.271 254 R C -0.897 175.747 176.300 0.574 0.000 0.993 254 R CA -0.805 55.573 56.100 0.463 0.000 0.993 254 R CB 1.663 32.265 30.300 0.503 0.000 1.155 254 R HN 0.407 nan 8.270 nan 0.000 0.486 255 T N 1.436 116.245 114.554 0.425 0.000 2.861 255 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 255 T C -1.775 172.918 174.700 -0.013 0.000 1.003 255 T CA -0.540 61.702 62.100 0.235 0.000 0.977 255 T CB 0.909 69.854 68.868 0.128 0.000 0.996 255 T HN 0.521 nan 8.240 nan 0.000 0.448 256 Y N 3.839 123.809 120.300 -0.550 0.000 2.328 256 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 256 Y C -0.738 174.906 175.900 -0.427 0.000 0.966 256 Y CA -1.140 56.450 58.100 -0.850 0.000 1.136 256 Y CB 0.584 37.963 38.460 -1.803 0.000 1.170 256 Y HN 0.563 nan 8.280 nan 0.000 0.470 257 I N 7.827 127.973 120.570 -0.706 0.000 2.337 257 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 257 I C -0.010 175.691 176.117 -0.693 0.000 1.046 257 I CA -0.609 60.390 61.300 -0.501 0.000 1.324 257 I CB 0.967 38.768 38.000 -0.333 0.000 1.409 257 I HN 0.671 nan 8.210 nan 0.000 0.494 258 M N 10.215 129.602 119.600 -0.355 0.000 2.327 258 M HA 0.174 4.654 4.480 -0.000 0.000 0.353 258 M C -2.266 173.891 176.300 -0.239 0.000 1.539 258 M CA -1.115 54.053 55.300 -0.219 0.000 1.039 258 M CB -0.225 32.324 32.600 -0.086 0.000 1.967 258 M HN 0.192 nan 8.290 nan 0.000 0.459 259 P HA 0.129 nan 4.420 nan 0.000 0.268 259 P C -0.170 177.044 177.300 -0.144 0.000 1.205 259 P CA 0.014 63.019 63.100 -0.159 0.000 0.771 259 P CB 0.522 32.166 31.700 -0.093 0.000 0.858 260 A N 3.107 125.889 122.820 -0.062 0.000 1.948 260 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 260 A C 1.940 179.507 177.584 -0.029 0.000 1.177 260 A CA 1.889 53.903 52.037 -0.039 0.000 0.636 260 A CB -1.647 17.351 19.000 -0.004 0.000 0.815 260 A HN 0.827 nan 8.150 nan 0.000 0.449 261 H N -0.927 118.121 119.070 -0.037 0.000 2.521 261 H HA 0.103 4.659 4.556 -0.000 0.000 0.286 261 H C 1.336 176.645 175.328 -0.032 0.000 1.034 261 H CA 1.287 57.317 56.048 -0.030 0.000 1.278 261 H CB -0.304 29.442 29.762 -0.026 0.000 1.386 261 H HN 0.459 nan 8.280 nan 0.000 0.567 262 L N 0.646 121.529 121.223 -0.566 0.000 2.640 262 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 262 L C 0.578 177.317 176.870 -0.218 0.000 1.123 262 L CA -0.085 54.498 54.840 -0.429 0.000 0.900 262 L CB 0.273 42.054 42.059 -0.463 0.000 1.146 262 L HN 0.079 nan 8.230 nan 0.000 0.484 263 Q N 1.034 120.739 119.800 -0.158 0.000 2.472 263 Q HA 0.051 4.391 4.340 -0.000 0.000 0.227 263 Q C 0.948 176.907 176.000 -0.069 0.000 1.156 263 Q CA 0.049 55.785 55.803 -0.111 0.000 0.924 263 Q CB 0.458 29.143 28.738 -0.088 0.000 1.354 263 Q HN 0.237 nan 8.270 nan 0.000 0.525 264 T N -0.601 113.911 114.554 -0.071 0.000 3.086 264 T HA 0.324 4.673 4.350 -0.000 0.000 0.250 264 T C 1.191 175.899 174.700 0.013 0.000 1.074 264 T CA 0.139 62.218 62.100 -0.033 0.000 0.988 264 T CB 0.246 69.084 68.868 -0.051 0.000 0.988 264 T HN 0.727 nan 8.240 nan 0.000 0.530 265 G N 1.267 110.088 108.800 0.035 0.000 2.141 265 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 265 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 265 G C 0.843 175.877 174.900 0.223 0.000 0.982 265 G CA 0.471 45.664 45.100 0.156 0.000 0.662 265 G HN 1.283 nan 8.290 nan 0.000 0.527 266 V N -2.002 117.962 119.914 0.083 0.000 3.506 266 V HA 0.512 4.632 4.120 -0.000 0.000 0.263 266 V C 0.473 176.591 176.094 0.040 0.000 1.203 266 V CA 1.496 63.861 62.300 0.108 0.000 1.133 266 V CB -0.208 31.619 31.823 0.007 0.000 0.802 266 V HN 0.884 nan 8.190 nan 0.000 0.459 267 D N -0.711 119.495 120.400 -0.323 0.000 2.792 267 D HA 0.230 4.870 4.640 -0.000 0.000 0.335 267 D C -0.933 174.709 176.300 -1.097 0.000 1.353 267 D CA 0.203 53.657 54.000 -0.910 0.000 0.839 267 D CB 0.153 40.733 40.800 -0.368 0.000 1.396 267 D HN 0.131 nan 8.370 nan 0.000 0.479 268 D N -0.188 119.538 120.400 -1.125 0.000 2.696 268 D HA 0.188 4.828 4.640 -0.000 0.000 0.269 268 D C -0.156 175.952 176.300 -0.319 0.000 1.319 268 D CA -0.468 53.166 54.000 -0.609 0.000 0.826 268 D CB -0.100 40.379 40.800 -0.534 0.000 1.086 268 D HN 0.262 nan 8.370 nan 0.000 0.481 269 V N 1.148 120.901 119.914 -0.268 0.000 2.673 269 V HA 0.005 4.125 4.120 -0.000 0.000 0.303 269 V C 0.910 176.944 176.094 -0.100 0.000 1.046 269 V CA 0.334 62.553 62.300 -0.136 0.000 1.126 269 V CB 1.063 32.826 31.823 -0.100 0.000 0.934 269 V HN 0.074 nan 8.190 nan 0.000 0.487 270 K N 4.718 125.083 120.400 -0.059 0.000 2.348 270 K HA 0.389 4.709 4.320 -0.000 0.000 0.194 270 K C 0.507 177.073 176.600 -0.056 0.000 1.052 270 K CA 0.951 57.203 56.287 -0.059 0.000 1.004 270 K CB 0.736 33.209 32.500 -0.045 0.000 0.873 270 K HN 0.886 nan 8.250 nan 0.000 0.523 271 G N -0.332 108.461 108.800 -0.011 0.000 2.430 271 G HA2 0.426 4.386 3.960 -0.000 0.000 0.300 271 G HA3 0.426 4.386 3.960 -0.000 0.000 0.300 271 G C -1.756 173.197 174.900 0.088 0.000 1.330 271 G CA -0.594 44.511 45.100 0.009 0.000 0.813 271 G HN -0.167 nan 8.290 nan 0.000 0.487 272 V N 0.301 120.270 119.914 0.092 0.000 2.789 272 V HA 0.742 4.861 4.120 -0.000 0.000 0.311 272 V C -0.831 175.365 176.094 0.170 0.000 1.073 272 V CA -0.715 61.645 62.300 0.100 0.000 0.921 272 V CB 1.499 33.397 31.823 0.126 0.000 1.009 272 V HN 0.989 nan 8.190 nan 0.000 0.426 273 F N 2.678 122.736 119.950 0.179 0.000 2.492 273 F HA 0.882 5.409 4.527 -0.001 0.000 0.327 273 F C -1.236 174.786 175.800 0.370 0.000 1.079 273 F CA -1.643 56.514 58.000 0.261 0.000 0.967 273 F CB 1.495 40.563 39.000 0.114 0.000 1.169 273 F HN 0.398 nan 8.300 nan 0.000 0.472 274 F N 2.696 122.945 119.950 0.497 0.000 2.507 274 F HA 0.810 5.337 4.527 -0.001 0.000 0.328 274 F C -1.241 174.730 175.800 0.285 0.000 1.136 274 F CA -0.966 57.183 58.000 0.247 0.000 0.930 274 F CB 1.302 40.307 39.000 0.008 0.000 1.166 274 F HN 0.939 nan 8.300 nan 0.000 0.436 275 A N 5.489 128.065 122.820 -0.408 0.000 2.331 275 A HA 0.573 4.893 4.320 -0.000 0.000 0.320 275 A C -2.227 175.030 177.584 -0.545 0.000 1.138 275 A CA -0.464 51.394 52.037 -0.298 0.000 0.790 275 A CB 0.588 19.530 19.000 -0.097 0.000 1.206 275 A HN 0.825 nan 8.150 nan 0.000 0.470 276 W N 3.375 124.404 121.300 -0.453 0.000 2.296 276 W HA 0.672 5.331 4.660 -0.001 0.000 0.316 276 W C -0.608 175.822 176.519 -0.148 0.000 1.022 276 W CA -1.322 55.849 57.345 -0.290 0.000 1.324 276 W CB 0.878 30.280 29.460 -0.095 0.000 1.227 276 W HN 0.919 nan 8.180 nan 0.000 0.409 277 A N 5.267 128.161 122.820 0.122 0.000 2.386 277 A HA 0.634 4.953 4.320 -0.000 0.000 0.311 277 A C -1.298 176.347 177.584 0.101 0.000 1.068 277 A CA -0.734 51.264 52.037 -0.065 0.000 0.743 277 A CB 1.787 20.578 19.000 -0.349 0.000 1.258 277 A HN 0.600 nan 8.150 nan 0.000 0.429 278 Q N 1.664 121.486 119.800 0.036 0.000 2.333 278 Q HA 0.356 4.696 4.340 -0.000 0.000 0.265 278 Q C -0.509 175.526 176.000 0.057 0.000 0.989 278 Q CA -0.594 55.160 55.803 -0.082 0.000 0.842 278 Q CB 1.097 29.631 28.738 -0.340 0.000 1.262 278 Q HN 0.705 nan 8.270 nan 0.000 0.451 279 K N 3.286 123.685 120.400 -0.001 0.000 2.416 279 K HA 0.106 4.426 4.320 -0.000 0.000 0.283 279 K C -0.737 175.735 176.600 -0.213 0.000 1.037 279 K CA -0.303 55.799 56.287 -0.309 0.000 0.995 279 K CB 0.601 32.882 32.500 -0.366 0.000 0.938 279 K HN 0.461 nan 8.250 nan 0.000 0.475 280 V N 3.918 123.703 119.914 -0.216 0.000 2.599 280 V HA 0.295 4.415 4.120 -0.000 0.000 0.300 280 V C 0.950 176.973 176.094 -0.118 0.000 1.034 280 V CA 1.177 63.395 62.300 -0.138 0.000 1.115 280 V CB 0.507 32.260 31.823 -0.117 0.000 0.934 280 V HN 1.069 nan 8.190 nan 0.000 0.485 281 G N 0.000 108.750 108.800 -0.083 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 45.063 45.100 -0.061 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925