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 3kqm_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 31.704 31.700 0.007 0.000 0.726 15 D N 0.414 120.817 120.400 0.006 0.000 2.301 15 D HA 0.224 4.864 4.640 -0.000 0.000 0.203 15 D C 0.551 176.850 176.300 -0.003 0.000 1.300 15 D CA 0.519 54.522 54.000 0.005 0.000 0.899 15 D CB 0.943 41.746 40.800 0.005 0.000 1.597 15 D HN -0.065 nan 8.370 nan 0.000 0.538 16 S N 1.992 117.689 115.700 -0.005 0.000 2.470 16 S HA 0.140 4.610 4.470 -0.000 0.000 0.225 16 S C 2.163 176.737 174.600 -0.043 0.000 1.006 16 S CA 0.584 58.766 58.200 -0.029 0.000 0.934 16 S CB 0.089 63.272 63.200 -0.028 0.000 0.778 16 S HN 0.497 nan 8.310 nan 0.000 0.517 17 A N 3.484 126.293 122.820 -0.017 0.000 1.903 17 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 17 A C 0.157 177.733 177.584 -0.014 0.000 1.191 17 A CA 1.862 53.893 52.037 -0.010 0.000 0.638 17 A CB -1.958 17.046 19.000 0.006 0.000 0.823 17 A HN 0.522 nan 8.150 nan 0.000 0.451 18 P HA -0.099 nan 4.420 nan 0.000 0.213 18 P C 1.842 179.136 177.300 -0.011 0.000 1.170 18 P CA 1.767 64.864 63.100 -0.004 0.000 0.898 18 P CB -0.519 31.180 31.700 -0.001 0.000 0.787 19 G N -0.114 108.670 108.800 -0.026 0.000 2.446 19 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 19 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 19 G C 1.567 176.435 174.900 -0.054 0.000 1.168 19 G CA 0.813 45.894 45.100 -0.032 0.000 0.771 19 G HN 0.317 nan 8.290 nan 0.000 0.551 20 Q N 0.185 119.914 119.800 -0.117 0.000 2.152 20 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 20 Q C 2.967 178.958 176.000 -0.016 0.000 0.985 20 Q CA 1.305 57.022 55.803 -0.143 0.000 0.863 20 Q CB -0.274 28.354 28.738 -0.184 0.000 0.904 20 Q HN 0.516 nan 8.270 nan 0.000 0.422 21 A N 0.936 123.759 122.820 0.004 0.000 1.929 21 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 21 A C 2.305 179.917 177.584 0.048 0.000 1.176 21 A CA 1.327 53.388 52.037 0.040 0.000 0.628 21 A CB -0.678 18.342 19.000 0.033 0.000 0.816 21 A HN 0.388 nan 8.150 nan 0.000 0.444 22 A N -0.383 122.456 122.820 0.032 0.000 1.883 22 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 22 A C 2.245 179.862 177.584 0.055 0.000 1.186 22 A CA 1.885 53.943 52.037 0.036 0.000 0.624 22 A CB -1.009 18.006 19.000 0.024 0.000 0.822 22 A HN 0.362 nan 8.150 nan 0.000 0.444 23 V N -0.145 119.809 119.914 0.067 0.000 2.233 23 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 23 V C 3.103 179.300 176.094 0.172 0.000 1.050 23 V CA 2.142 64.519 62.300 0.128 0.000 1.010 23 V CB -1.349 30.553 31.823 0.133 0.000 0.637 23 V HN 0.637 nan 8.190 nan 0.000 0.444 24 A N -0.566 122.309 122.820 0.091 0.000 1.917 24 A HA -0.300 4.019 4.320 -0.000 0.000 0.219 24 A C 2.573 180.292 177.584 0.226 0.000 1.182 24 A CA 2.589 54.719 52.037 0.156 0.000 0.633 24 A CB -0.945 18.198 19.000 0.237 0.000 0.819 24 A HN 0.537 nan 8.150 nan 0.000 0.448 25 S N -0.385 115.404 115.700 0.147 0.000 2.353 25 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 25 S C 2.203 176.863 174.600 0.100 0.000 1.035 25 S CA 1.847 60.115 58.200 0.114 0.000 1.025 25 S CB -0.576 62.666 63.200 0.071 0.000 0.902 25 S HN 0.939 nan 8.310 nan 0.000 0.440 26 A N -0.177 122.680 122.820 0.062 0.000 1.902 26 A HA -0.030 4.289 4.320 -0.000 0.000 0.217 26 A C 1.956 179.528 177.584 -0.020 0.000 1.181 26 A CA 1.606 53.627 52.037 -0.027 0.000 0.623 26 A CB -1.175 17.750 19.000 -0.125 0.000 0.818 26 A HN 0.726 nan 8.150 nan 0.000 0.443 27 Y N -0.038 120.318 120.300 0.094 0.000 2.574 27 Y HA -0.130 4.420 4.550 -0.000 0.000 0.294 27 Y C 2.430 178.453 175.900 0.204 0.000 1.142 27 Y CA 1.111 59.298 58.100 0.145 0.000 1.314 27 Y CB 0.121 38.617 38.460 0.060 0.000 0.991 27 Y HN 0.296 nan 8.280 nan 0.000 0.555 28 Q N -0.056 119.911 119.800 0.279 0.000 2.364 28 Q HA -0.123 4.216 4.340 -0.000 0.000 0.209 28 Q C 1.590 177.695 176.000 0.175 0.000 0.977 28 Q CA 1.168 57.101 55.803 0.216 0.000 0.885 28 Q CB -0.149 28.684 28.738 0.159 0.000 0.941 28 Q HN 0.439 nan 8.270 nan 0.000 0.464 29 R N -1.151 119.439 120.500 0.150 0.000 2.362 29 R HA 0.147 4.487 4.340 -0.000 0.000 0.227 29 R C -0.070 176.309 176.300 0.132 0.000 0.905 29 R CA -0.394 55.769 56.100 0.105 0.000 1.067 29 R CB 0.195 30.518 30.300 0.039 0.000 1.078 29 R HN 0.024 nan 8.270 nan 0.000 0.516 30 F N 2.414 122.398 119.950 0.057 0.000 2.590 30 F HA -0.037 4.490 4.527 -0.000 0.000 0.389 30 F C -0.011 175.857 175.800 0.114 0.000 1.049 30 F CA 0.410 58.463 58.000 0.089 0.000 1.199 30 F CB 0.387 39.517 39.000 0.217 0.000 1.058 30 F HN -0.038 nan 8.300 nan 0.000 0.556 31 E N 8.647 128.662 120.200 -0.307 0.000 2.063 31 E HA 0.157 4.507 4.350 -0.000 0.000 0.265 31 E C -1.845 174.605 176.600 -0.250 0.000 0.919 31 E CA -1.761 54.547 56.400 -0.154 0.000 0.756 31 E CB 1.182 30.830 29.700 -0.087 0.000 1.120 31 E HN 0.468 nan 8.360 nan 0.000 0.414 32 P HA -0.211 nan 4.420 nan 0.000 0.216 32 P C 1.252 178.617 177.300 0.109 0.000 1.153 32 P CA 0.952 64.145 63.100 0.155 0.000 0.858 32 P CB 0.330 32.191 31.700 0.270 0.000 0.789 33 R N -0.480 120.069 120.500 0.081 0.000 2.081 33 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 33 R C 2.214 178.543 176.300 0.048 0.000 1.131 33 R CA 1.754 57.904 56.100 0.083 0.000 0.960 33 R CB -1.715 28.636 30.300 0.083 0.000 0.856 33 R HN 0.164 nan 8.270 nan 0.000 0.436 34 A N -0.342 122.481 122.820 0.004 0.000 1.930 34 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 34 A C 2.104 179.685 177.584 -0.005 0.000 1.175 34 A CA 1.168 53.198 52.037 -0.012 0.000 0.627 34 A CB -0.702 18.274 19.000 -0.040 0.000 0.815 34 A HN 0.415 nan 8.150 nan 0.000 0.443 35 Y N 0.472 120.678 120.300 -0.158 0.000 2.145 35 Y HA -0.154 4.396 4.550 -0.001 0.000 0.286 35 Y C 1.954 177.849 175.900 -0.009 0.000 1.145 35 Y CA 1.819 59.868 58.100 -0.085 0.000 1.148 35 Y CB -0.284 38.105 38.460 -0.117 0.000 0.981 35 Y HN 0.214 nan 8.280 nan 0.000 0.507 36 L N 0.084 121.346 121.223 0.066 0.000 2.012 36 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 36 L C 2.760 179.552 176.870 -0.129 0.000 1.073 36 L CA 2.037 56.792 54.840 -0.142 0.000 0.748 36 L CB -0.591 41.246 42.059 -0.370 0.000 0.891 36 L HN 0.199 nan 8.230 nan 0.000 0.431 37 R N 0.265 120.747 120.500 -0.031 0.000 2.073 37 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 37 R C 2.111 178.355 176.300 -0.093 0.000 1.134 37 R CA 1.887 57.986 56.100 -0.001 0.000 0.952 37 R CB -0.181 30.130 30.300 0.020 0.000 0.850 37 R HN 0.329 nan 8.270 nan 0.000 0.433 38 N N 0.473 119.083 118.700 -0.149 0.000 2.223 38 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 38 N C 0.793 176.095 175.510 -0.346 0.000 1.016 38 N CA 1.393 54.325 53.050 -0.197 0.000 0.863 38 N CB -0.178 38.217 38.487 -0.154 0.000 0.983 38 N HN 0.421 nan 8.380 nan 0.000 0.429 39 N N -1.427 116.941 118.700 -0.552 0.000 2.332 39 N HA 0.088 4.828 4.740 -0.000 0.000 0.190 39 N C 0.395 175.252 175.510 -1.087 0.000 1.117 39 N CA 0.247 52.744 53.050 -0.922 0.000 0.883 39 N CB 0.478 38.136 38.487 -1.382 0.000 1.089 39 N HN 0.308 nan 8.380 nan 0.000 0.480 40 Y N 0.478 120.625 120.300 -0.255 0.000 2.432 40 Y HA 0.463 5.013 4.550 -0.000 0.000 0.252 40 Y C 0.888 176.843 175.900 0.092 0.000 1.097 40 Y CA -0.525 57.509 58.100 -0.110 0.000 1.250 40 Y CB 0.630 38.886 38.460 -0.339 0.000 1.245 40 Y HN -0.115 nan 8.280 nan 0.000 0.522 41 A N 1.387 124.282 122.820 0.126 0.000 2.286 41 A HA 0.516 4.836 4.320 -0.000 0.000 0.286 41 A C -2.503 175.088 177.584 0.011 0.000 1.097 41 A CA -1.569 50.529 52.037 0.101 0.000 0.821 41 A CB -0.120 18.925 19.000 0.076 0.000 1.076 41 A HN -0.094 nan 8.150 nan 0.000 0.490 42 P HA 0.103 nan 4.420 nan 0.000 0.268 42 P C -1.704 175.577 177.300 -0.033 0.000 1.208 42 P CA -0.783 62.302 63.100 -0.025 0.000 0.777 42 P CB 0.107 31.792 31.700 -0.026 0.000 0.875 43 P HA 0.001 nan 4.420 nan 0.000 0.225 43 P C 1.065 178.341 177.300 -0.040 0.000 1.156 43 P CA 1.270 64.365 63.100 -0.010 0.000 0.787 43 P CB 0.322 32.039 31.700 0.028 0.000 0.802 44 R N -0.243 120.197 120.500 -0.099 0.000 2.148 44 R HA 0.054 4.394 4.340 -0.000 0.000 0.223 44 R C 2.334 178.570 176.300 -0.107 0.000 1.088 44 R CA 1.226 57.236 56.100 -0.150 0.000 0.985 44 R CB -0.733 29.408 30.300 -0.265 0.000 0.880 44 R HN 0.213 nan 8.270 nan 0.000 0.451 45 G N 0.631 109.404 108.800 -0.045 0.000 3.088 45 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 45 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 45 G C -0.197 174.644 174.900 -0.098 0.000 1.173 45 G CA -0.276 44.850 45.100 0.044 0.000 0.779 45 G HN 0.096 nan 8.290 nan 0.000 0.540 46 D N 0.796 121.139 120.400 -0.095 0.000 2.344 46 D HA 0.149 4.789 4.640 -0.000 0.000 0.253 46 D C 1.417 177.611 176.300 -0.176 0.000 1.255 46 D CA -0.247 53.687 54.000 -0.110 0.000 0.894 46 D CB 0.491 41.261 40.800 -0.049 0.000 1.067 46 D HN 0.079 nan 8.370 nan 0.000 0.492 47 L N 2.838 123.900 121.223 -0.268 0.000 2.592 47 L HA 0.052 4.392 4.340 -0.000 0.000 0.227 47 L C 2.033 178.731 176.870 -0.286 0.000 1.127 47 L CA -0.193 54.390 54.840 -0.429 0.000 0.884 47 L CB 0.009 41.671 42.059 -0.662 0.000 1.065 47 L HN 0.480 nan 8.230 nan 0.000 0.457 48 C N -0.296 118.927 119.300 -0.128 0.000 2.457 48 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 48 C C 1.548 176.533 174.990 -0.009 0.000 1.309 48 C CA 0.024 59.021 59.018 -0.036 0.000 1.735 48 C CB -0.928 26.795 27.740 -0.027 0.000 1.992 48 C HN 0.486 nan 8.230 nan 0.000 0.493 49 N N 1.586 120.273 118.700 -0.022 0.000 2.402 49 N HA 0.109 4.849 4.740 -0.000 0.000 0.252 49 N C -1.883 173.649 175.510 0.037 0.000 1.118 49 N CA -1.477 51.581 53.050 0.014 0.000 0.945 49 N CB 1.094 39.596 38.487 0.026 0.000 1.147 49 N HN 0.210 nan 8.380 nan 0.000 0.495 50 P HA 0.039 nan 4.420 nan 0.000 0.233 50 P C 0.275 177.656 177.300 0.136 0.000 1.167 50 P CA 0.670 63.831 63.100 0.102 0.000 0.770 50 P CB 0.365 32.130 31.700 0.107 0.000 0.837 51 N N -0.365 118.417 118.700 0.137 0.000 2.461 51 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 51 N C 1.175 176.845 175.510 0.266 0.000 1.134 51 N CA 0.401 53.568 53.050 0.196 0.000 0.878 51 N CB -0.113 38.462 38.487 0.148 0.000 0.972 51 N HN 0.142 nan 8.380 nan 0.000 0.456 52 G N -0.163 108.740 108.800 0.173 0.000 2.537 52 G HA2 0.242 4.201 3.960 -0.000 0.000 0.273 52 G HA3 0.242 4.201 3.960 -0.000 0.000 0.273 52 G C 1.045 175.925 174.900 -0.033 0.000 1.189 52 G CA -0.536 44.639 45.100 0.125 0.000 0.881 52 G HN 0.022 nan 8.290 nan 0.000 0.535 53 V N 1.751 121.563 119.914 -0.170 0.000 2.427 53 V HA -0.014 4.106 4.120 -0.000 0.000 0.248 53 V C 2.631 178.594 176.094 -0.218 0.000 1.051 53 V CA 2.918 64.911 62.300 -0.512 0.000 1.048 53 V CB -0.825 30.770 31.823 -0.380 0.000 0.666 53 V HN 0.850 nan 8.190 nan 0.000 0.456 54 G N 0.317 109.033 108.800 -0.139 0.000 2.514 54 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 54 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 54 G C -0.155 174.707 174.900 -0.063 0.000 1.198 54 G CA 1.248 46.298 45.100 -0.083 0.000 0.780 54 G HN 0.527 nan 8.290 nan 0.000 0.565 55 P HA -0.131 nan 4.420 nan 0.000 0.216 55 P C 1.287 178.631 177.300 0.074 0.000 1.150 55 P CA 1.105 64.187 63.100 -0.030 0.000 0.837 55 P CB -0.106 31.594 31.700 0.000 0.000 0.786 56 W N 1.415 122.624 121.300 -0.151 0.000 2.335 56 W HA -0.173 4.487 4.660 -0.000 0.000 0.311 56 W C 2.066 178.505 176.519 -0.133 0.000 1.213 56 W CA 1.798 59.041 57.345 -0.170 0.000 1.274 56 W CB -0.471 28.752 29.460 -0.395 0.000 1.148 56 W HN -0.176 nan 8.180 nan 0.000 0.498 57 K N -0.109 120.379 120.400 0.146 0.000 2.020 57 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 57 K C 1.990 178.579 176.600 -0.018 0.000 1.050 57 K CA 2.123 58.476 56.287 0.110 0.000 0.929 57 K CB -1.005 31.675 32.500 0.299 0.000 0.714 57 K HN 0.271 nan 8.250 nan 0.000 0.443 58 L N 0.509 121.779 121.223 0.078 0.000 2.012 58 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 58 L C 2.788 179.629 176.870 -0.050 0.000 1.073 58 L CA 1.267 56.166 54.840 0.099 0.000 0.748 58 L CB -0.445 41.735 42.059 0.201 0.000 0.891 58 L HN 0.198 nan 8.230 nan 0.000 0.431 59 R N -0.483 119.941 120.500 -0.125 0.000 2.083 59 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 59 R C 2.502 178.550 176.300 -0.420 0.000 1.137 59 R CA 2.122 58.093 56.100 -0.216 0.000 0.951 59 R CB -0.483 29.696 30.300 -0.201 0.000 0.851 59 R HN 0.404 nan 8.270 nan 0.000 0.434 60 C N 0.322 119.177 119.300 -0.742 0.000 2.401 60 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 60 C C 2.543 176.969 174.990 -0.939 0.000 1.233 60 C CA 0.694 58.998 59.018 -1.189 0.000 1.753 60 C CB -0.975 25.576 27.740 -1.981 0.000 2.029 60 C HN 0.496 nan 8.230 nan 0.000 0.478 61 L N 0.857 121.770 121.223 -0.517 0.000 2.027 61 L HA -0.110 4.229 4.340 -0.000 0.000 0.206 61 L C 2.893 179.737 176.870 -0.044 0.000 1.074 61 L CA 1.637 56.376 54.840 -0.169 0.000 0.745 61 L CB -0.801 41.305 42.059 0.078 0.000 0.898 61 L HN 0.325 nan 8.230 nan 0.000 0.433 62 A N -0.385 122.415 122.820 -0.034 0.000 1.877 62 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 62 A C 2.218 179.778 177.584 -0.040 0.000 1.186 62 A CA 1.554 53.615 52.037 0.040 0.000 0.620 62 A CB -0.562 18.448 19.000 0.016 0.000 0.822 62 A HN 0.474 nan 8.150 nan 0.000 0.443 63 Q N -0.780 118.933 119.800 -0.146 0.000 2.135 63 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 63 Q C 2.151 178.011 176.000 -0.234 0.000 0.981 63 Q CA 1.961 57.670 55.803 -0.158 0.000 0.856 63 Q CB -0.484 28.149 28.738 -0.175 0.000 0.902 63 Q HN 0.690 nan 8.270 nan 0.000 0.425 64 T N 0.500 114.822 114.554 -0.386 0.000 2.737 64 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 64 T C 1.421 175.680 174.700 -0.735 0.000 1.038 64 T CA 1.103 62.790 62.100 -0.688 0.000 1.144 64 T CB -0.333 68.013 68.868 -0.871 0.000 0.866 64 T HN 0.214 nan 8.240 nan 0.000 0.434 65 F N 1.519 121.223 119.950 -0.410 0.000 2.293 65 F HA 0.085 4.611 4.527 -0.001 0.000 0.300 65 F C 2.653 178.225 175.800 -0.381 0.000 1.086 65 F CA 0.456 58.148 58.000 -0.513 0.000 1.375 65 F CB -0.396 38.334 39.000 -0.450 0.000 1.045 65 F HN 0.117 nan 8.300 nan 0.000 0.516 66 A N 0.077 122.872 122.820 -0.042 0.000 2.070 66 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 66 A C 2.208 179.774 177.584 -0.029 0.000 1.159 66 A CA 1.962 54.000 52.037 0.001 0.000 0.656 66 A CB -1.381 17.617 19.000 -0.002 0.000 0.800 66 A HN 0.428 nan 8.150 nan 0.000 0.453 67 T N -3.822 110.673 114.554 -0.099 0.000 3.007 67 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 67 T C 1.653 176.345 174.700 -0.015 0.000 1.107 67 T CA 1.257 63.333 62.100 -0.039 0.000 1.118 67 T CB -0.583 68.273 68.868 -0.020 0.000 0.889 67 T HN 1.691 nan 8.240 nan 0.000 0.506 68 G N 1.336 110.106 108.800 -0.049 0.000 2.196 68 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.268 68 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.268 68 G C 0.714 175.596 174.900 -0.031 0.000 0.975 68 G CA 0.587 45.678 45.100 -0.014 0.000 0.648 68 G HN 0.618 nan 8.290 nan 0.000 0.538 69 E N -0.805 119.365 120.200 -0.050 0.000 2.435 69 E HA 0.174 4.524 4.350 -0.000 0.000 0.195 69 E C 0.447 176.963 176.600 -0.140 0.000 1.029 69 E CA 0.599 57.012 56.400 0.022 0.000 0.865 69 E CB 0.513 30.360 29.700 0.245 0.000 0.833 69 E HN 0.372 nan 8.360 nan 0.000 0.510 70 V N 1.264 121.006 119.914 -0.287 0.000 2.284 70 V HA 0.274 4.394 4.120 -0.000 0.000 0.274 70 V C -0.266 175.806 176.094 -0.037 0.000 1.023 70 V CA -0.345 61.770 62.300 -0.308 0.000 0.808 70 V CB 1.158 32.699 31.823 -0.471 0.000 1.035 70 V HN -0.045 nan 8.190 nan 0.000 0.445 71 S N 2.705 118.383 115.700 -0.037 0.000 2.656 71 S HA 0.990 5.460 4.470 -0.000 0.000 0.273 71 S C -0.209 174.229 174.600 -0.269 0.000 1.168 71 S CA 0.289 58.279 58.200 -0.349 0.000 0.817 71 S CB 2.135 65.217 63.200 -0.197 0.000 1.146 71 S HN 1.345 nan 8.310 nan 0.000 0.475 72 G N 1.029 109.532 108.800 -0.495 0.000 2.350 72 G HA2 0.200 4.160 3.960 -0.000 0.000 0.276 72 G HA3 0.200 4.160 3.960 -0.000 0.000 0.276 72 G C -0.301 174.547 174.900 -0.087 0.000 1.313 72 G CA 0.013 45.051 45.100 -0.104 0.000 0.903 72 G HN 0.681 nan 8.290 nan 0.000 0.490 73 R N -0.759 119.824 120.500 0.139 0.000 2.123 73 R HA 0.294 4.634 4.340 -0.000 0.000 0.209 73 R C 1.145 177.622 176.300 0.295 0.000 1.078 73 R CA 1.660 57.848 56.100 0.146 0.000 1.028 73 R CB 0.023 30.379 30.300 0.093 0.000 0.939 73 R HN 0.806 nan 8.270 nan 0.000 0.463 74 T N -1.086 113.672 114.554 0.339 0.000 2.829 74 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 74 T C -0.711 174.042 174.700 0.088 0.000 0.999 74 T CA -0.806 61.419 62.100 0.209 0.000 0.983 74 T CB 1.912 70.842 68.868 0.103 0.000 0.968 74 T HN 0.086 nan 8.240 nan 0.000 0.446 75 L N 3.329 124.496 121.223 -0.094 0.000 2.401 75 L HA 0.785 5.124 4.340 -0.000 0.000 0.266 75 L C -1.557 175.204 176.870 -0.183 0.000 0.991 75 L CA -1.232 53.397 54.840 -0.351 0.000 0.818 75 L CB 1.647 43.278 42.059 -0.714 0.000 1.321 75 L HN 0.786 nan 8.230 nan 0.000 0.413 76 I N 3.155 123.626 120.570 -0.166 0.000 2.436 76 I HA 0.313 4.482 4.170 -0.000 0.000 0.289 76 I C -1.237 174.804 176.117 -0.126 0.000 1.010 76 I CA -0.567 60.664 61.300 -0.114 0.000 1.098 76 I CB 1.904 39.861 38.000 -0.073 0.000 1.266 76 I HN 0.508 nan 8.210 nan 0.000 0.434 77 D N 7.388 127.713 120.400 -0.124 0.000 2.274 77 D HA 0.334 4.974 4.640 -0.000 0.000 0.239 77 D C -0.608 175.625 176.300 -0.113 0.000 1.104 77 D CA -0.263 53.657 54.000 -0.132 0.000 0.840 77 D CB 1.009 41.716 40.800 -0.156 0.000 1.100 77 D HN 0.157 nan 8.370 nan 0.000 0.477 78 I N 3.501 124.006 120.570 -0.109 0.000 2.304 78 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 78 I C 1.301 177.355 176.117 -0.105 0.000 1.018 78 I CA -0.365 60.875 61.300 -0.099 0.000 1.260 78 I CB 0.504 38.446 38.000 -0.097 0.000 1.390 78 I HN 0.775 nan 8.210 nan 0.000 0.475 79 G N 4.574 113.311 108.800 -0.105 0.000 2.326 79 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.286 79 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.286 79 G C 0.859 175.697 174.900 -0.104 0.000 1.096 79 G CA 0.415 45.446 45.100 -0.114 0.000 1.003 79 G HN 0.613 nan 8.290 nan 0.000 0.503 80 S N -0.347 115.287 115.700 -0.111 0.000 2.382 80 S HA 0.249 4.718 4.470 -0.000 0.000 0.228 80 S C 2.482 177.024 174.600 -0.096 0.000 1.027 80 S CA 1.478 59.603 58.200 -0.126 0.000 0.991 80 S CB -0.430 62.687 63.200 -0.139 0.000 0.823 80 S HN 2.431 nan 8.310 nan 0.000 0.469 81 G N 2.109 110.849 108.800 -0.100 0.000 2.574 81 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.282 81 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.282 81 G C -2.332 172.567 174.900 -0.001 0.000 1.257 81 G CA 0.178 45.226 45.100 -0.087 0.000 0.956 81 G HN 0.367 nan 8.290 nan 0.000 0.560 82 P HA 0.229 nan 4.420 nan 0.000 0.259 82 P C 0.361 177.727 177.300 0.110 0.000 1.530 82 P CA 1.180 64.365 63.100 0.140 0.000 1.022 82 P CB 0.016 31.859 31.700 0.238 0.000 1.514 83 T N -2.915 111.604 114.554 -0.058 0.000 2.912 83 T HA 0.463 4.813 4.350 -0.000 0.000 0.288 83 T C 0.766 174.985 174.700 -0.801 0.000 1.030 83 T CA -0.557 61.304 62.100 -0.398 0.000 1.020 83 T CB 2.027 70.717 68.868 -0.296 0.000 1.056 83 T HN -0.142 nan 8.240 nan 0.000 0.480 84 V N -0.052 118.957 119.914 -1.508 0.000 3.497 84 V HA 0.197 4.317 4.120 -0.000 0.000 0.272 84 V C 1.867 177.311 176.094 -1.083 0.000 1.474 84 V CA 0.500 62.056 62.300 -1.240 0.000 1.025 84 V CB -1.606 29.322 31.823 -1.492 0.000 0.820 84 V HN 0.945 nan 8.190 nan 0.000 0.437 85 Y N 3.175 122.733 120.300 -1.237 0.000 2.228 85 Y HA -0.272 4.278 4.550 -0.000 0.000 0.285 85 Y C 2.326 178.053 175.900 -0.288 0.000 1.178 85 Y CA 2.166 59.906 58.100 -0.599 0.000 1.202 85 Y CB -0.912 37.269 38.460 -0.465 0.000 0.974 85 Y HN 0.474 nan 8.280 nan 0.000 0.527 86 Q N 1.142 120.110 119.800 -1.386 0.000 2.541 86 Q HA -0.047 4.292 4.340 -0.000 0.000 0.215 86 Q C 1.153 176.929 176.000 -0.373 0.000 0.977 86 Q CA 1.349 56.634 55.803 -0.865 0.000 0.934 86 Q CB -0.352 27.863 28.738 -0.871 0.000 0.988 86 Q HN 0.760 nan 8.270 nan 0.000 0.521 87 L N -0.166 120.839 121.223 -0.362 0.000 2.858 87 L HA 0.209 4.549 4.340 -0.000 0.000 0.251 87 L C 1.836 178.607 176.870 -0.166 0.000 1.149 87 L CA -0.160 54.539 54.840 -0.234 0.000 0.955 87 L CB 0.145 42.055 42.059 -0.248 0.000 1.289 87 L HN 0.047 nan 8.230 nan 0.000 0.542 88 L N -0.394 120.753 121.223 -0.127 0.000 2.017 88 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 88 L C 2.437 179.290 176.870 -0.028 0.000 1.073 88 L CA 1.432 56.252 54.840 -0.033 0.000 0.745 88 L CB -0.328 41.761 42.059 0.051 0.000 0.894 88 L HN 0.211 nan 8.230 nan 0.000 0.432 89 S N -0.574 115.111 115.700 -0.025 0.000 2.446 89 S HA 0.036 4.506 4.470 -0.000 0.000 0.225 89 S C 2.078 176.429 174.600 -0.416 0.000 1.016 89 S CA 0.754 58.922 58.200 -0.053 0.000 0.943 89 S CB 0.034 63.322 63.200 0.147 0.000 0.786 89 S HN 0.446 nan 8.310 nan 0.000 0.508 90 A N 1.107 123.555 122.820 -0.619 0.000 1.968 90 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 90 A C 2.414 179.814 177.584 -0.307 0.000 1.169 90 A CA 1.391 52.836 52.037 -0.987 0.000 0.638 90 A CB -1.239 17.472 19.000 -0.482 0.000 0.812 90 A HN 0.788 nan 8.150 nan 0.000 0.446 91 C N -0.172 119.022 119.300 -0.176 0.000 2.437 91 C HA 0.022 4.482 4.460 -0.000 0.000 0.283 91 C C 2.658 177.598 174.990 -0.084 0.000 1.424 91 C CA 0.841 59.819 59.018 -0.066 0.000 1.782 91 C CB -1.685 26.032 27.740 -0.038 0.000 1.833 91 C HN 0.662 nan 8.230 nan 0.000 0.532 92 S N -0.903 114.687 115.700 -0.184 0.000 2.603 92 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 92 S C 1.331 175.634 174.600 -0.496 0.000 0.967 92 S CA 0.578 58.588 58.200 -0.317 0.000 0.920 92 S CB -0.885 62.089 63.200 -0.376 0.000 0.773 92 S HN 0.858 nan 8.310 nan 0.000 0.529 93 H N -0.576 118.382 119.070 -0.185 0.000 2.827 93 H HA 0.408 4.963 4.556 -0.001 0.000 0.269 93 H C -0.927 174.034 175.328 -0.613 0.000 1.031 93 H CA -0.044 55.803 56.048 -0.335 0.000 1.202 93 H CB 0.424 29.991 29.762 -0.324 0.000 1.511 93 H HN 0.409 nan 8.280 nan 0.000 0.517 94 F N 1.268 121.204 119.950 -0.022 0.000 2.561 94 F HA 0.174 4.701 4.527 0.000 0.000 0.313 94 F C 1.150 176.932 175.800 -0.029 0.000 1.126 94 F CA -0.887 57.108 58.000 -0.008 0.000 0.918 94 F CB 1.749 40.749 39.000 -0.000 0.000 1.199 94 F HN -0.028 nan 8.300 nan 0.000 0.444 95 E N -0.176 120.094 120.200 0.117 0.000 2.385 95 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 95 E C -0.393 176.250 176.600 0.071 0.000 1.013 95 E CA 0.373 56.809 56.400 0.060 0.000 0.866 95 E CB 0.700 30.412 29.700 0.021 0.000 0.832 95 E HN 0.409 nan 8.360 nan 0.000 0.500 96 D N 1.120 121.585 120.400 0.107 0.000 2.505 96 D HA 0.322 4.961 4.640 -0.000 0.000 0.250 96 D C -1.139 175.197 176.300 0.061 0.000 1.164 96 D CA -0.562 53.481 54.000 0.071 0.000 0.870 96 D CB 1.076 41.913 40.800 0.061 0.000 1.160 96 D HN 0.058 nan 8.370 nan 0.000 0.549 97 I N 2.595 123.181 120.570 0.026 0.000 2.418 97 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 97 I C 0.116 176.218 176.117 -0.026 0.000 1.008 97 I CA -0.530 60.759 61.300 -0.017 0.000 1.104 97 I CB 2.235 40.219 38.000 -0.026 0.000 1.264 97 I HN 0.118 nan 8.210 nan 0.000 0.438 98 T N 7.322 121.849 114.554 -0.045 0.000 2.767 98 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 98 T C -0.032 174.631 174.700 -0.062 0.000 0.963 98 T CA -0.398 61.677 62.100 -0.042 0.000 1.019 98 T CB 0.929 69.774 68.868 -0.039 0.000 0.923 98 T HN 0.377 nan 8.240 nan 0.000 0.468 99 M N 2.622 122.190 119.600 -0.053 0.000 2.598 99 M HA 0.613 5.093 4.480 -0.000 0.000 0.317 99 M C 0.123 176.388 176.300 -0.059 0.000 1.201 99 M CA -0.771 54.488 55.300 -0.069 0.000 0.971 99 M CB 2.188 34.750 32.600 -0.063 0.000 1.657 99 M HN 0.758 nan 8.290 nan 0.000 0.470 100 T N -1.547 112.965 114.554 -0.070 0.000 2.942 100 T HA 0.673 5.022 4.350 -0.000 0.000 0.327 100 T C -1.709 172.950 174.700 -0.068 0.000 1.360 100 T CA -0.852 61.211 62.100 -0.062 0.000 1.055 100 T CB 2.395 71.226 68.868 -0.062 0.000 1.261 100 T HN 0.734 nan 8.240 nan 0.000 0.485 101 D N 0.047 120.413 120.400 -0.058 0.000 2.623 101 D HA 0.434 5.074 4.640 -0.000 0.000 0.241 101 D C -0.035 176.247 176.300 -0.029 0.000 1.241 101 D CA -0.720 53.244 54.000 -0.060 0.000 0.788 101 D CB 1.511 42.264 40.800 -0.078 0.000 1.413 101 D HN 0.411 nan 8.370 nan 0.000 0.429 102 F N 1.476 121.312 119.950 -0.191 0.000 2.186 102 F HA 0.284 4.810 4.527 -0.001 0.000 0.299 102 F C 0.107 175.832 175.800 -0.125 0.000 1.090 102 F CA 0.935 58.833 58.000 -0.171 0.000 1.307 102 F CB 0.222 39.068 39.000 -0.257 0.000 1.019 102 F HN 0.251 nan 8.300 nan 0.000 0.489 103 L N 0.980 122.183 121.223 -0.032 0.000 2.272 103 L HA 0.170 4.510 4.340 -0.000 0.000 0.289 103 L C 1.401 178.249 176.870 -0.037 0.000 1.032 103 L CA -0.250 54.569 54.840 -0.035 0.000 0.810 103 L CB 1.466 43.554 42.059 0.047 0.000 1.205 103 L HN 0.085 nan 8.230 nan 0.000 0.422 104 E N 2.422 122.593 120.200 -0.049 0.000 2.085 104 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 104 E C 1.725 178.345 176.600 0.033 0.000 0.994 104 E CA 1.876 58.264 56.400 -0.019 0.000 0.801 104 E CB 0.246 29.933 29.700 -0.022 0.000 0.743 104 E HN 0.656 nan 8.360 nan 0.000 0.453 105 V N -0.698 119.257 119.914 0.069 0.000 2.392 105 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 105 V C 1.775 177.945 176.094 0.127 0.000 1.059 105 V CA 2.296 64.662 62.300 0.110 0.000 1.051 105 V CB -1.077 30.839 31.823 0.154 0.000 0.658 105 V HN 0.228 nan 8.190 nan 0.000 0.455 106 N N 0.375 119.146 118.700 0.119 0.000 2.142 106 N HA -0.099 4.640 4.740 -0.000 0.000 0.186 106 N C 2.088 177.645 175.510 0.078 0.000 1.023 106 N CA 1.395 54.512 53.050 0.112 0.000 0.852 106 N CB -0.217 38.295 38.487 0.041 0.000 0.998 106 N HN 0.486 nan 8.380 nan 0.000 0.424 107 R N 0.973 121.499 120.500 0.044 0.000 2.096 107 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 107 R C 2.052 178.391 176.300 0.065 0.000 1.127 107 R CA 1.094 57.216 56.100 0.036 0.000 0.968 107 R CB -0.227 30.078 30.300 0.007 0.000 0.861 107 R HN 0.454 nan 8.270 nan 0.000 0.440 108 Q N 0.205 120.050 119.800 0.074 0.000 2.124 108 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 108 Q C 1.944 178.017 176.000 0.122 0.000 0.977 108 Q CA 0.892 56.748 55.803 0.087 0.000 0.850 108 Q CB 0.029 28.816 28.738 0.082 0.000 0.901 108 Q HN 0.256 nan 8.270 nan 0.000 0.429 109 E N 0.975 121.260 120.200 0.142 0.000 2.058 109 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 109 E C 2.120 178.854 176.600 0.223 0.000 0.997 109 E CA 0.928 57.441 56.400 0.188 0.000 0.801 109 E CB -0.211 29.608 29.700 0.199 0.000 0.746 109 E HN 0.355 nan 8.360 nan 0.000 0.450 110 L N -0.138 121.191 121.223 0.177 0.000 2.012 110 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 110 L C 2.533 179.540 176.870 0.229 0.000 1.073 110 L CA 1.419 56.375 54.840 0.194 0.000 0.748 110 L CB -0.905 41.215 42.059 0.101 0.000 0.891 110 L HN 0.205 nan 8.230 nan 0.000 0.431 111 G N -0.293 108.601 108.800 0.156 0.000 2.462 111 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.220 111 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.220 111 G C 1.768 176.753 174.900 0.142 0.000 1.121 111 G CA 0.449 45.625 45.100 0.127 0.000 0.758 111 G HN 0.319 nan 8.290 nan 0.000 0.559 112 R N -1.459 119.152 120.500 0.186 0.000 2.093 112 R HA -0.005 4.335 4.340 -0.000 0.000 0.224 112 R C 2.242 178.680 176.300 0.230 0.000 1.101 112 R CA 0.860 57.069 56.100 0.182 0.000 0.979 112 R CB -0.338 30.077 30.300 0.192 0.000 0.877 112 R HN 0.520 nan 8.270 nan 0.000 0.441 113 W N 1.786 123.172 121.300 0.144 0.000 2.409 113 W HA -0.037 4.622 4.660 -0.001 0.000 0.299 113 W C 1.700 178.289 176.519 0.116 0.000 1.203 113 W CA 1.008 58.455 57.345 0.171 0.000 1.298 113 W CB -0.266 29.335 29.460 0.235 0.000 1.127 113 W HN -0.089 nan 8.180 nan 0.000 0.528 114 L N 0.225 121.567 121.223 0.199 0.000 2.042 114 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 114 L C 2.262 179.067 176.870 -0.108 0.000 1.076 114 L CA 1.623 56.470 54.840 0.012 0.000 0.749 114 L CB -0.905 41.215 42.059 0.101 0.000 0.893 114 L HN 0.057 nan 8.230 nan 0.000 0.432 115 Q N -0.303 119.471 119.800 -0.043 0.000 2.444 115 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 115 Q C 0.123 176.069 176.000 -0.090 0.000 0.948 115 Q CA 0.082 55.855 55.803 -0.051 0.000 0.946 115 Q CB 0.202 28.939 28.738 -0.002 0.000 1.027 115 Q HN 0.294 nan 8.270 nan 0.000 0.513 116 E N 1.183 121.279 120.200 -0.173 0.000 2.389 116 E HA -0.213 4.136 4.350 -0.000 0.000 0.243 116 E C -1.206 175.357 176.600 -0.063 0.000 1.154 116 E CA 0.080 56.364 56.400 -0.192 0.000 0.723 116 E CB -0.670 28.920 29.700 -0.184 0.000 1.261 116 E HN 0.423 nan 8.360 nan 0.000 0.390 117 E N -0.553 119.643 120.200 -0.006 0.000 2.349 117 E HA 0.109 4.458 4.350 -0.000 0.000 0.265 117 E C -1.597 175.036 176.600 0.055 0.000 1.064 117 E CA -1.397 55.022 56.400 0.031 0.000 0.886 117 E CB 0.627 30.359 29.700 0.053 0.000 1.036 117 E HN 0.083 nan 8.360 nan 0.000 0.413 118 P HA -0.095 nan 4.420 nan 0.000 0.219 118 P C 1.297 178.633 177.300 0.059 0.000 1.150 118 P CA 0.903 64.032 63.100 0.048 0.000 0.814 118 P CB 0.091 31.811 31.700 0.033 0.000 0.787 119 G N -0.062 108.778 108.800 0.066 0.000 2.501 119 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.220 119 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.220 119 G C 0.741 175.711 174.900 0.116 0.000 1.114 119 G CA 0.527 45.673 45.100 0.078 0.000 0.757 119 G HN 0.501 nan 8.290 nan 0.000 0.559 120 A N -0.349 122.562 122.820 0.152 0.000 2.366 120 A HA 0.526 4.846 4.320 -0.000 0.000 0.249 120 A C -0.189 177.542 177.584 0.245 0.000 1.084 120 A CA -0.745 51.445 52.037 0.255 0.000 0.794 120 A CB 0.250 19.460 19.000 0.350 0.000 1.034 120 A HN 0.258 nan 8.150 nan 0.000 0.491 121 F N 1.427 121.463 119.950 0.144 0.000 2.563 121 F HA 0.169 4.695 4.527 -0.001 0.000 0.363 121 F C 0.718 176.484 175.800 -0.057 0.000 1.123 121 F CA 0.326 58.288 58.000 -0.062 0.000 1.307 121 F CB 0.390 39.252 39.000 -0.231 0.000 1.115 121 F HN 0.641 nan 8.300 nan 0.000 0.592 122 N N 5.489 123.709 118.700 -0.800 0.000 2.437 122 N HA 0.091 4.831 4.740 -0.000 0.000 0.243 122 N C -0.646 174.560 175.510 -0.507 0.000 1.041 122 N CA -0.374 52.422 53.050 -0.423 0.000 0.940 122 N CB 0.120 38.380 38.487 -0.379 0.000 1.133 122 N HN 0.662 nan 8.380 nan 0.000 0.506 123 W N 1.784 123.155 121.300 0.119 0.000 3.316 123 W HA 0.128 4.788 4.660 -0.000 0.000 0.327 123 W C 2.000 178.620 176.519 0.167 0.000 1.232 123 W CA -0.211 57.229 57.345 0.159 0.000 1.805 123 W CB 0.124 29.577 29.460 -0.012 0.000 1.090 123 W HN 0.648 nan 8.180 nan 0.000 0.654 124 S N -0.017 115.772 115.700 0.149 0.000 2.399 124 S HA -0.237 4.233 4.470 -0.000 0.000 0.231 124 S C 1.852 176.292 174.600 -0.267 0.000 1.022 124 S CA 0.989 59.048 58.200 -0.235 0.000 0.983 124 S CB -0.361 62.293 63.200 -0.911 0.000 0.803 124 S HN 0.102 nan 8.310 nan 0.000 0.480 125 M N 0.433 119.968 119.600 -0.109 0.000 2.108 125 M HA -0.065 4.414 4.480 -0.000 0.000 0.261 125 M C 2.035 178.325 176.300 -0.017 0.000 1.066 125 M CA 1.536 56.770 55.300 -0.110 0.000 1.107 125 M CB -1.521 30.997 32.600 -0.138 0.000 1.356 125 M HN 0.362 nan 8.290 nan 0.000 0.406 126 Y N 0.733 121.108 120.300 0.125 0.000 2.163 126 Y HA -0.136 4.414 4.550 -0.001 0.000 0.288 126 Y C 2.868 178.889 175.900 0.201 0.000 1.136 126 Y CA 1.681 59.910 58.100 0.216 0.000 1.147 126 Y CB -1.052 37.630 38.460 0.371 0.000 0.987 126 Y HN 0.249 nan 8.280 nan 0.000 0.509 127 S N -0.184 115.728 115.700 0.353 0.000 2.359 127 S HA -0.322 4.147 4.470 -0.000 0.000 0.224 127 S C 1.995 176.756 174.600 0.268 0.000 1.035 127 S CA 1.657 60.046 58.200 0.315 0.000 1.018 127 S CB -0.533 62.918 63.200 0.418 0.000 0.876 127 S HN 0.429 nan 8.310 nan 0.000 0.448 128 Q N 1.399 121.296 119.800 0.163 0.000 2.014 128 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 128 Q C 1.896 177.980 176.000 0.140 0.000 0.993 128 Q CA 2.287 58.176 55.803 0.143 0.000 0.850 128 Q CB -0.875 27.843 28.738 -0.034 0.000 0.916 128 Q HN 0.711 nan 8.270 nan 0.000 0.417 129 H N -0.626 118.461 119.070 0.029 0.000 2.387 129 H HA -0.045 4.510 4.556 -0.000 0.000 0.299 129 H C 1.671 177.031 175.328 0.054 0.000 1.099 129 H CA 2.041 58.098 56.048 0.014 0.000 1.315 129 H CB -0.307 29.425 29.762 -0.050 0.000 1.380 129 H HN 0.412 nan 8.280 nan 0.000 0.513 130 A N -0.511 122.415 122.820 0.177 0.000 1.902 130 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 130 A C 2.717 180.342 177.584 0.069 0.000 1.181 130 A CA 1.454 53.567 52.037 0.127 0.000 0.623 130 A CB -1.190 17.909 19.000 0.164 0.000 0.818 130 A HN 0.633 nan 8.150 nan 0.000 0.443 131 C N -1.332 118.026 119.300 0.097 0.000 2.413 131 C HA -0.093 4.366 4.460 -0.000 0.000 0.276 131 C C 2.530 177.533 174.990 0.021 0.000 1.248 131 C CA 1.191 60.257 59.018 0.079 0.000 1.742 131 C CB -1.438 26.385 27.740 0.138 0.000 2.017 131 C HN 0.665 nan 8.230 nan 0.000 0.481 132 L N 1.742 122.950 121.223 -0.025 0.000 2.046 132 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 132 L C 2.168 178.967 176.870 -0.117 0.000 1.077 132 L CA 2.024 56.807 54.840 -0.095 0.000 0.747 132 L CB -0.613 41.321 42.059 -0.208 0.000 0.896 132 L HN 0.534 nan 8.230 nan 0.000 0.432 133 I N -4.620 115.865 120.570 -0.142 0.000 3.427 133 I HA 0.017 4.186 4.170 -0.000 0.000 0.288 133 I C 1.647 177.740 176.117 -0.039 0.000 1.249 133 I CA 0.526 61.764 61.300 -0.104 0.000 1.421 133 I CB -0.495 37.434 38.000 -0.118 0.000 1.086 133 I HN 0.217 nan 8.210 nan 0.000 0.448 134 E N 2.153 122.346 120.200 -0.013 0.000 2.274 134 E HA 0.011 4.360 4.350 -0.000 0.000 0.194 134 E C 1.463 178.067 176.600 0.006 0.000 0.996 134 E CA 0.689 57.097 56.400 0.012 0.000 0.840 134 E CB -0.169 29.550 29.700 0.033 0.000 0.772 134 E HN 0.753 nan 8.360 nan 0.000 0.491 135 G N 1.875 110.672 108.800 -0.005 0.000 2.249 135 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.273 135 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.273 135 G C 0.629 175.530 174.900 0.002 0.000 1.036 135 G CA 0.532 45.629 45.100 -0.004 0.000 0.824 135 G HN 0.051 nan 8.290 nan 0.000 0.504 136 K N -0.329 120.074 120.400 0.005 0.000 2.387 136 K HA 0.393 4.712 4.320 -0.000 0.000 0.203 136 K C 1.731 178.332 176.600 0.002 0.000 1.030 136 K CA 0.315 56.603 56.287 0.002 0.000 1.099 136 K CB 0.347 32.846 32.500 -0.001 0.000 0.863 136 K HN 1.386 nan 8.250 nan 0.000 0.529 137 G N 2.086 110.890 108.800 0.008 0.000 2.168 137 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 137 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 137 G C -0.038 174.869 174.900 0.012 0.000 0.997 137 G CA 0.616 45.722 45.100 0.010 0.000 0.708 137 G HN 0.429 nan 8.290 nan 0.000 0.520 138 E N 0.302 120.512 120.200 0.017 0.000 2.360 138 E HA 0.381 4.731 4.350 -0.000 0.000 0.269 138 E C 1.468 178.091 176.600 0.038 0.000 1.022 138 E CA -0.266 56.144 56.400 0.017 0.000 0.887 138 E CB 0.226 29.938 29.700 0.019 0.000 0.990 138 E HN 0.662 nan 8.360 nan 0.000 0.426 139 C N 5.068 124.371 119.300 0.005 0.000 2.595 139 C HA 0.312 4.771 4.460 -0.000 0.000 0.384 139 C C 1.806 176.815 174.990 0.032 0.000 1.289 139 C CA -0.722 58.291 59.018 -0.008 0.000 2.372 139 C CB -0.282 27.383 27.740 -0.125 0.000 2.593 139 C HN 1.065 nan 8.230 nan 0.000 0.639 140 W N 0.836 122.169 121.300 0.056 0.000 2.467 140 W HA 0.002 4.662 4.660 -0.000 0.000 0.275 140 W C 1.405 177.980 176.519 0.094 0.000 1.239 140 W CA 1.004 58.401 57.345 0.087 0.000 1.266 140 W CB -1.084 28.443 29.460 0.112 0.000 1.112 140 W HN 0.754 nan 8.180 nan 0.000 0.576 141 Q N 1.223 120.702 119.800 -0.535 0.000 2.167 141 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 141 Q C 1.639 177.551 176.000 -0.147 0.000 0.970 141 Q CA 2.093 57.620 55.803 -0.461 0.000 0.855 141 Q CB -0.383 27.920 28.738 -0.725 0.000 0.911 141 Q HN 0.140 nan 8.270 nan 0.000 0.438 142 D N -0.117 120.215 120.400 -0.114 0.000 2.162 142 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 142 D C 1.617 177.928 176.300 0.018 0.000 0.967 142 D CA 0.827 54.798 54.000 -0.050 0.000 0.840 142 D CB -0.036 40.732 40.800 -0.054 0.000 0.972 142 D HN -0.012 nan 8.370 nan 0.000 0.482 143 K N 1.603 122.048 120.400 0.075 0.000 2.009 143 K HA -0.155 4.164 4.320 -0.000 0.000 0.210 143 K C 1.728 178.432 176.600 0.173 0.000 1.049 143 K CA 1.473 57.835 56.287 0.126 0.000 0.929 143 K CB -0.303 32.311 32.500 0.190 0.000 0.714 143 K HN 0.147 nan 8.250 nan 0.000 0.440 144 E N -0.215 120.138 120.200 0.254 0.000 2.077 144 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 144 E C 2.305 178.992 176.600 0.144 0.000 0.989 144 E CA 0.992 57.587 56.400 0.325 0.000 0.800 144 E CB -0.173 29.779 29.700 0.420 0.000 0.746 144 E HN 0.283 nan 8.360 nan 0.000 0.452 145 R N 1.082 121.613 120.500 0.052 0.000 2.096 145 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 145 R C 2.394 178.699 176.300 0.009 0.000 1.127 145 R CA 1.532 57.625 56.100 -0.011 0.000 0.968 145 R CB -0.019 30.258 30.300 -0.039 0.000 0.861 145 R HN 0.168 nan 8.270 nan 0.000 0.440 146 Q N 0.083 119.900 119.800 0.030 0.000 2.123 146 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 146 Q C 2.013 178.040 176.000 0.047 0.000 0.966 146 Q CA 1.083 56.899 55.803 0.021 0.000 0.845 146 Q CB -0.004 28.736 28.738 0.004 0.000 0.907 146 Q HN 0.270 nan 8.270 nan 0.000 0.439 147 L N 1.137 122.421 121.223 0.102 0.000 2.017 147 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 147 L C 2.179 179.141 176.870 0.154 0.000 1.073 147 L CA 1.804 56.729 54.840 0.142 0.000 0.745 147 L CB -0.520 41.689 42.059 0.251 0.000 0.894 147 L HN 0.137 nan 8.230 nan 0.000 0.432 148 R N -0.568 120.014 120.500 0.138 0.000 2.105 148 R HA -0.138 4.201 4.340 -0.000 0.000 0.239 148 R C 2.145 178.462 176.300 0.028 0.000 1.135 148 R CA 1.356 57.486 56.100 0.051 0.000 0.967 148 R CB -0.656 29.577 30.300 -0.110 0.000 0.861 148 R HN 0.530 nan 8.270 nan 0.000 0.442 149 A N 0.900 123.730 122.820 0.017 0.000 1.968 149 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 149 A C 1.971 179.564 177.584 0.016 0.000 1.169 149 A CA 0.902 52.942 52.037 0.005 0.000 0.638 149 A CB -0.118 18.879 19.000 -0.004 0.000 0.812 149 A HN 0.191 nan 8.150 nan 0.000 0.446 150 R N -0.815 119.701 120.500 0.027 0.000 2.246 150 R HA 0.131 4.470 4.340 -0.000 0.000 0.199 150 R C -0.228 176.090 176.300 0.030 0.000 0.984 150 R CA 0.058 56.174 56.100 0.028 0.000 1.015 150 R CB 0.113 30.431 30.300 0.029 0.000 0.930 150 R HN 0.261 nan 8.270 nan 0.000 0.475 151 V N 3.208 123.145 119.914 0.037 0.000 2.390 151 V HA -0.019 4.101 4.120 -0.000 0.000 0.260 151 V C 0.876 176.985 176.094 0.024 0.000 1.043 151 V CA 0.529 62.847 62.300 0.031 0.000 1.047 151 V CB 0.806 32.662 31.823 0.055 0.000 1.066 151 V HN 0.134 nan 8.190 nan 0.000 0.481 152 K N 4.750 125.159 120.400 0.015 0.000 2.365 152 K HA 0.106 4.425 4.320 -0.000 0.000 0.197 152 K C 0.752 177.357 176.600 0.008 0.000 1.042 152 K CA 0.589 56.883 56.287 0.012 0.000 0.987 152 K CB 0.093 32.600 32.500 0.012 0.000 0.779 152 K HN 0.828 nan 8.250 nan 0.000 0.484 153 R N -1.817 118.686 120.500 0.005 0.000 2.687 153 R HA 0.383 4.723 4.340 -0.000 0.000 0.265 153 R C -1.554 174.743 176.300 -0.004 0.000 1.048 153 R CA -0.715 55.386 56.100 0.001 0.000 0.884 153 R CB 0.924 31.221 30.300 -0.004 0.000 1.258 153 R HN -0.238 nan 8.270 nan 0.000 0.469 154 V N 3.414 123.327 119.914 -0.003 0.000 2.376 154 V HA 0.452 4.571 4.120 -0.000 0.000 0.287 154 V C -0.328 175.756 176.094 -0.017 0.000 1.015 154 V CA -0.600 61.695 62.300 -0.009 0.000 0.834 154 V CB 1.354 33.181 31.823 0.007 0.000 1.001 154 V HN 0.526 nan 8.190 nan 0.000 0.428 155 L N 6.223 127.429 121.223 -0.028 0.000 2.333 155 L HA 0.637 4.976 4.340 -0.000 0.000 0.269 155 L C -2.542 174.302 176.870 -0.044 0.000 1.010 155 L CA -2.198 52.623 54.840 -0.033 0.000 0.818 155 L CB 2.617 44.657 42.059 -0.031 0.000 1.306 155 L HN 0.357 nan 8.230 nan 0.000 0.430 156 P HA 0.292 nan 4.420 nan 0.000 0.271 156 P C -1.042 176.227 177.300 -0.051 0.000 1.218 156 P CA 0.062 63.117 63.100 -0.075 0.000 0.780 156 P CB 0.960 32.602 31.700 -0.097 0.000 0.901 157 I N 1.373 121.924 120.570 -0.031 0.000 2.775 157 I HA 0.428 4.598 4.170 -0.000 0.000 0.295 157 I C -1.807 174.366 176.117 0.093 0.000 1.287 157 I CA -0.590 60.712 61.300 0.003 0.000 1.029 157 I CB 2.387 40.374 38.000 -0.022 0.000 1.282 157 I HN 0.145 nan 8.210 nan 0.000 0.426 158 D N 5.804 126.253 120.400 0.082 0.000 2.402 158 D HA 0.218 4.857 4.640 -0.000 0.000 0.252 158 D C 0.657 176.957 176.300 0.001 0.000 1.294 158 D CA -0.409 53.665 54.000 0.124 0.000 0.948 158 D CB 1.921 42.861 40.800 0.233 0.000 1.202 158 D HN 0.356 nan 8.370 nan 0.000 0.561 159 V N 2.301 122.136 119.914 -0.131 0.000 3.078 159 V HA -0.076 4.044 4.120 -0.000 0.000 0.265 159 V C 1.420 177.530 176.094 0.027 0.000 1.122 159 V CA 1.087 63.314 62.300 -0.122 0.000 1.141 159 V CB -0.756 30.917 31.823 -0.250 0.000 0.735 159 V HN 0.512 nan 8.190 nan 0.000 0.498 160 H N -0.249 118.908 119.070 0.144 0.000 2.535 160 H HA 0.235 4.791 4.556 -0.000 0.000 0.273 160 H C 0.822 176.261 175.328 0.185 0.000 0.983 160 H CA 0.399 56.578 56.048 0.219 0.000 1.238 160 H CB 0.081 29.897 29.762 0.090 0.000 1.412 160 H HN 0.510 nan 8.280 nan 0.000 0.562 161 Q N 0.996 120.863 119.800 0.112 0.000 2.327 161 Q HA 0.088 4.427 4.340 -0.000 0.000 0.254 161 Q C -1.561 174.143 176.000 -0.494 0.000 0.952 161 Q CA -2.016 53.721 55.803 -0.109 0.000 0.884 161 Q CB 0.787 29.501 28.738 -0.040 0.000 1.224 161 Q HN 0.120 nan 8.270 nan 0.000 0.422 162 P HA -0.157 nan 4.420 nan 0.000 0.216 162 P C -0.304 176.814 177.300 -0.303 0.000 1.150 162 P CA 1.489 64.206 63.100 -0.639 0.000 0.843 162 P CB 0.384 31.912 31.700 -0.287 0.000 0.787 163 Q N -1.048 118.642 119.800 -0.183 0.000 2.506 163 Q HA 0.192 4.532 4.340 -0.000 0.000 0.242 163 Q C -1.970 173.989 176.000 -0.068 0.000 1.060 163 Q CA -1.874 53.873 55.803 -0.093 0.000 0.826 163 Q CB 1.087 29.788 28.738 -0.062 0.000 1.169 163 Q HN 0.135 nan 8.270 nan 0.000 0.521 164 P HA -0.174 nan 4.420 nan 0.000 0.218 164 P C 0.727 178.016 177.300 -0.018 0.000 1.148 164 P CA 1.204 64.291 63.100 -0.022 0.000 0.822 164 P CB 0.341 32.037 31.700 -0.007 0.000 0.784 165 L N -3.020 118.189 121.223 -0.023 0.000 2.529 165 L HA 0.285 4.625 4.340 -0.000 0.000 0.223 165 L C 1.211 178.067 176.870 -0.024 0.000 1.113 165 L CA 0.280 55.106 54.840 -0.023 0.000 0.861 165 L CB -0.691 41.354 42.059 -0.023 0.000 1.012 165 L HN 0.118 nan 8.230 nan 0.000 0.461 166 G N -0.025 108.759 108.800 -0.026 0.000 2.549 166 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.404 166 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.404 166 G C -0.631 174.254 174.900 -0.024 0.000 1.292 166 G CA -0.520 44.566 45.100 -0.025 0.000 0.935 166 G HN 0.275 nan 8.290 nan 0.000 0.512 167 A N -0.577 122.230 122.820 -0.022 0.000 2.331 167 A HA 0.796 5.115 4.320 -0.000 0.000 0.283 167 A C 1.672 179.247 177.584 -0.016 0.000 1.142 167 A CA 1.403 53.429 52.037 -0.019 0.000 0.812 167 A CB 0.423 19.412 19.000 -0.017 0.000 1.074 167 A HN 2.887 nan 8.150 nan 0.000 0.497 168 G N 2.006 110.798 108.800 -0.014 0.000 2.323 168 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.292 168 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.292 168 G C 0.502 175.395 174.900 -0.012 0.000 1.040 168 G CA 0.741 45.834 45.100 -0.011 0.000 0.942 168 G HN 2.118 nan 8.290 nan 0.000 0.506 169 S N -0.618 115.074 115.700 -0.013 0.000 2.580 169 S HA 0.515 4.985 4.470 -0.000 0.000 0.266 169 S C -0.214 174.380 174.600 -0.010 0.000 1.354 169 S CA -0.215 57.977 58.200 -0.014 0.000 1.008 169 S CB 1.348 64.538 63.200 -0.016 0.000 0.898 169 S HN 0.082 nan 8.310 nan 0.000 0.555 170 P HA 0.207 nan 4.420 nan 0.000 0.222 170 P C 0.272 177.568 177.300 -0.005 0.000 1.153 170 P CA 0.779 63.875 63.100 -0.007 0.000 0.798 170 P CB -0.337 31.358 31.700 -0.008 0.000 0.796 171 A N 1.552 124.367 122.820 -0.008 0.000 2.546 171 A HA 0.244 4.564 4.320 -0.000 0.000 0.243 171 A C -2.086 175.497 177.584 -0.001 0.000 1.063 171 A CA -0.782 51.251 52.037 -0.007 0.000 0.757 171 A CB -0.982 18.010 19.000 -0.013 0.000 0.991 171 A HN 0.067 nan 8.150 nan 0.000 0.503 172 P HA 0.263 nan 4.420 nan 0.000 0.264 172 P C -0.915 176.393 177.300 0.013 0.000 1.229 172 P CA 0.601 63.708 63.100 0.012 0.000 0.780 172 P CB 0.176 31.890 31.700 0.022 0.000 0.808 173 L N 5.871 127.100 121.223 0.010 0.000 2.362 173 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 173 L C -1.724 175.154 176.870 0.013 0.000 1.002 173 L CA -2.044 52.802 54.840 0.010 0.000 0.818 173 L CB 1.669 43.729 42.059 0.002 0.000 1.298 173 L HN 0.246 nan 8.230 nan 0.000 0.420 174 P HA 0.438 nan 4.420 nan 0.000 0.284 174 P C -0.807 176.513 177.300 0.033 0.000 1.258 174 P CA -0.509 62.602 63.100 0.019 0.000 0.824 174 P CB 1.386 33.096 31.700 0.016 0.000 1.038 175 A N 1.388 124.226 122.820 0.030 0.000 2.366 175 A HA 0.118 4.438 4.320 -0.000 0.000 0.249 175 A C 1.027 178.660 177.584 0.081 0.000 1.084 175 A CA -0.208 51.854 52.037 0.042 0.000 0.794 175 A CB -0.105 18.898 19.000 0.005 0.000 1.034 175 A HN 0.608 nan 8.150 nan 0.000 0.491 176 D N -0.007 120.475 120.400 0.137 0.000 2.234 176 D HA 0.254 4.894 4.640 -0.000 0.000 0.205 176 D C 0.606 177.050 176.300 0.240 0.000 0.962 176 D CA 1.779 55.915 54.000 0.227 0.000 0.855 176 D CB 0.168 41.184 40.800 0.360 0.000 0.951 176 D HN 0.698 nan 8.370 nan 0.000 0.500 177 A N 0.047 122.918 122.820 0.084 0.000 2.594 177 A HA 0.637 4.956 4.320 -0.000 0.000 0.295 177 A C -1.546 175.976 177.584 -0.104 0.000 1.071 177 A CA -0.622 51.420 52.037 0.008 0.000 0.685 177 A CB 1.188 20.150 19.000 -0.064 0.000 1.285 177 A HN 0.033 nan 8.150 nan 0.000 0.405 178 L N 1.150 122.344 121.223 -0.048 0.000 2.362 178 L HA 0.723 5.063 4.340 -0.000 0.000 0.271 178 L C -0.751 176.062 176.870 -0.095 0.000 1.002 178 L CA -1.093 53.699 54.840 -0.079 0.000 0.818 178 L CB 1.985 44.022 42.059 -0.037 0.000 1.298 178 L HN 0.482 nan 8.230 nan 0.000 0.420 179 V N 1.133 120.977 119.914 -0.117 0.000 2.667 179 V HA 0.664 4.783 4.120 -0.000 0.000 0.308 179 V C -0.287 175.734 176.094 -0.122 0.000 1.048 179 V CA -0.449 61.784 62.300 -0.111 0.000 0.928 179 V CB 1.949 33.710 31.823 -0.104 0.000 1.004 179 V HN 0.773 nan 8.190 nan 0.000 0.444 180 S N 2.230 117.853 115.700 -0.130 0.000 2.605 180 S HA 0.733 5.202 4.470 -0.000 0.000 0.279 180 S C -0.984 173.528 174.600 -0.146 0.000 1.166 180 S CA 0.062 58.186 58.200 -0.127 0.000 0.975 180 S CB 1.152 64.279 63.200 -0.121 0.000 1.111 180 S HN 1.311 nan 8.310 nan 0.000 0.465 181 A N 3.328 126.084 122.820 -0.107 0.000 2.332 181 A HA 0.777 5.097 4.320 -0.000 0.000 0.300 181 A C -0.115 177.502 177.584 0.055 0.000 1.153 181 A CA -0.562 51.400 52.037 -0.126 0.000 0.764 181 A CB -0.288 18.763 19.000 0.086 0.000 1.174 181 A HN 1.473 nan 8.150 nan 0.000 0.467 182 F N 0.349 120.323 119.950 0.040 0.000 3.090 182 F HA -0.301 4.226 4.527 -0.000 0.000 0.282 182 F C 1.471 177.309 175.800 0.063 0.000 0.923 182 F CA 0.858 58.896 58.000 0.063 0.000 0.977 182 F CB -1.838 37.224 39.000 0.104 0.000 0.954 182 F HN 0.689 nan 8.300 nan 0.000 0.695 183 C N -0.208 119.151 119.300 0.099 0.000 2.742 183 C HA 0.176 4.635 4.460 -0.000 0.000 0.284 183 C C 2.608 177.630 174.990 0.053 0.000 1.481 183 C CA 0.860 59.900 59.018 0.036 0.000 1.809 183 C CB -1.059 26.647 27.740 -0.056 0.000 1.991 183 C HN 0.525 nan 8.230 nan 0.000 0.660 184 L N 2.212 123.445 121.223 0.017 0.000 1.991 184 L HA -0.197 4.142 4.340 -0.000 0.000 0.221 184 L C 2.896 179.916 176.870 0.250 0.000 1.079 184 L CA 2.639 57.473 54.840 -0.009 0.000 0.778 184 L CB -1.134 40.758 42.059 -0.278 0.000 0.893 184 L HN 0.632 nan 8.230 nan 0.000 0.437 185 E N 1.010 121.480 120.200 0.450 0.000 2.204 185 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 185 E C 1.919 178.721 176.600 0.337 0.000 0.989 185 E CA 1.417 58.087 56.400 0.451 0.000 0.824 185 E CB -0.173 29.758 29.700 0.385 0.000 0.756 185 E HN 0.452 nan 8.360 nan 0.000 0.477 186 A N 1.402 124.416 122.820 0.322 0.000 2.167 186 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 186 A C 2.051 179.884 177.584 0.416 0.000 1.151 186 A CA 1.114 53.394 52.037 0.406 0.000 0.735 186 A CB -0.136 19.125 19.000 0.435 0.000 0.802 186 A HN 0.335 nan 8.150 nan 0.000 0.467 187 V N -4.814 115.266 119.914 0.277 0.000 3.330 187 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 187 V C 0.073 176.359 176.094 0.320 0.000 1.481 187 V CA 0.089 62.532 62.300 0.239 0.000 1.068 187 V CB 0.017 31.804 31.823 -0.059 0.000 0.935 187 V HN 0.114 nan 8.190 nan 0.000 0.453 188 S N 2.719 118.599 115.700 0.301 0.000 2.474 188 S HA 0.566 5.036 4.470 -0.000 0.000 0.321 188 S C -1.905 172.816 174.600 0.202 0.000 1.080 188 S CA -0.674 57.705 58.200 0.298 0.000 1.106 188 S CB 1.896 65.305 63.200 0.348 0.000 0.984 188 S HN 0.266 nan 8.310 nan 0.000 0.464 189 P HA -0.054 nan 4.420 nan 0.000 0.218 189 P C -0.022 177.327 177.300 0.082 0.000 1.148 189 P CA 1.317 64.468 63.100 0.086 0.000 0.822 189 P CB 0.027 31.747 31.700 0.034 0.000 0.784 190 D N -4.210 116.243 120.400 0.089 0.000 2.692 190 D HA 0.062 4.702 4.640 -0.000 0.000 0.303 190 D C 0.453 176.811 176.300 0.097 0.000 1.278 190 D CA -0.797 53.246 54.000 0.071 0.000 0.852 190 D CB -0.117 40.709 40.800 0.043 0.000 1.375 190 D HN -0.283 nan 8.370 nan 0.000 0.453 191 L N 0.720 121.975 121.223 0.054 0.000 2.083 191 L HA 0.112 4.452 4.340 -0.000 0.000 0.209 191 L C 2.166 179.112 176.870 0.128 0.000 1.083 191 L CA 2.663 57.538 54.840 0.058 0.000 0.752 191 L CB -1.183 40.869 42.059 -0.011 0.000 0.899 191 L HN 0.674 nan 8.230 nan 0.000 0.433 192 A N -2.067 120.802 122.820 0.081 0.000 1.969 192 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 192 A C 2.512 180.140 177.584 0.072 0.000 1.169 192 A CA 1.668 53.745 52.037 0.067 0.000 0.635 192 A CB -0.867 18.155 19.000 0.037 0.000 0.810 192 A HN 0.499 nan 8.150 nan 0.000 0.445 193 S N -1.385 114.368 115.700 0.088 0.000 2.355 193 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 193 S C 1.744 176.431 174.600 0.145 0.000 1.031 193 S CA 1.467 59.721 58.200 0.090 0.000 0.993 193 S CB -0.548 62.696 63.200 0.073 0.000 0.859 193 S HN 0.570 nan 8.310 nan 0.000 0.453 194 F N 2.362 122.337 119.950 0.041 0.000 2.043 194 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 194 F C 2.557 178.347 175.800 -0.017 0.000 1.118 194 F CA 2.614 60.631 58.000 0.028 0.000 1.202 194 F CB -0.964 38.052 39.000 0.025 0.000 0.965 194 F HN 0.287 nan 8.300 nan 0.000 0.482 195 Q N 0.697 120.618 119.800 0.202 0.000 2.077 195 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 195 Q C 2.297 178.234 176.000 -0.105 0.000 0.989 195 Q CA 2.281 58.119 55.803 0.059 0.000 0.853 195 Q CB -0.376 28.422 28.738 0.099 0.000 0.907 195 Q HN 0.441 nan 8.270 nan 0.000 0.418 196 R N -0.580 119.843 120.500 -0.127 0.000 2.081 196 R HA -0.093 4.246 4.340 -0.000 0.000 0.235 196 R C 2.290 178.187 176.300 -0.673 0.000 1.131 196 R CA 1.174 57.081 56.100 -0.322 0.000 0.960 196 R CB -0.559 29.610 30.300 -0.218 0.000 0.856 196 R HN 0.381 nan 8.270 nan 0.000 0.436 197 A N 1.313 123.881 122.820 -0.420 0.000 1.902 197 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 197 A C 2.076 179.469 177.584 -0.318 0.000 1.181 197 A CA 1.017 52.831 52.037 -0.371 0.000 0.623 197 A CB -0.456 18.390 19.000 -0.258 0.000 0.818 197 A HN 0.218 nan 8.150 nan 0.000 0.443 198 L N 0.292 121.305 121.223 -0.349 0.000 2.042 198 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 198 L C 1.559 178.371 176.870 -0.095 0.000 1.076 198 L CA 2.504 57.198 54.840 -0.244 0.000 0.749 198 L CB -0.871 41.026 42.059 -0.269 0.000 0.893 198 L HN 0.342 nan 8.230 nan 0.000 0.432 199 D N -1.228 119.098 120.400 -0.124 0.000 2.117 199 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 199 D C 2.036 178.368 176.300 0.053 0.000 0.987 199 D CA 1.748 55.724 54.000 -0.039 0.000 0.829 199 D CB -0.271 40.503 40.800 -0.043 0.000 0.961 199 D HN 0.593 nan 8.370 nan 0.000 0.460 200 H N 0.389 119.443 119.070 -0.027 0.000 2.321 200 H HA -0.054 4.502 4.556 -0.001 0.000 0.300 200 H C 2.362 177.670 175.328 -0.032 0.000 1.087 200 H CA 1.098 57.130 56.048 -0.027 0.000 1.319 200 H CB -0.106 29.640 29.762 -0.028 0.000 1.379 200 H HN 0.230 nan 8.280 nan 0.000 0.501 201 I N -0.961 119.655 120.570 0.077 0.000 2.676 201 I HA -0.100 4.070 4.170 -0.000 0.000 0.259 201 I C 1.610 177.752 176.117 0.043 0.000 1.194 201 I CA 1.191 62.509 61.300 0.029 0.000 1.473 201 I CB -0.271 37.717 38.000 -0.021 0.000 1.096 201 I HN 0.025 nan 8.210 nan 0.000 0.443 202 T N 1.362 115.952 114.554 0.059 0.000 2.962 202 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 202 T C 1.953 176.656 174.700 0.005 0.000 1.088 202 T CA 1.969 64.103 62.100 0.057 0.000 1.127 202 T CB -0.492 68.388 68.868 0.021 0.000 0.883 202 T HN 0.709 nan 8.240 nan 0.000 0.493 203 T N 0.817 115.379 114.554 0.013 0.000 2.962 203 T HA 0.078 4.427 4.350 -0.000 0.000 0.270 203 T C 1.732 176.432 174.700 -0.000 0.000 1.088 203 T CA 0.593 62.693 62.100 -0.000 0.000 1.127 203 T CB -0.581 68.290 68.868 0.006 0.000 0.883 203 T HN 0.353 nan 8.240 nan 0.000 0.493 204 L N -0.218 121.010 121.223 0.008 0.000 2.599 204 L HA 0.400 4.740 4.340 -0.000 0.000 0.230 204 L C 0.559 177.436 176.870 0.012 0.000 1.141 204 L CA -0.197 54.646 54.840 0.005 0.000 0.877 204 L CB -0.254 41.805 42.059 0.000 0.000 1.009 204 L HN 0.245 nan 8.230 nan 0.000 0.447 205 L N 0.818 122.052 121.223 0.019 0.000 2.325 205 L HA 0.407 4.746 4.340 -0.000 0.000 0.278 205 L C 0.389 177.268 176.870 0.016 0.000 1.023 205 L CA -0.592 54.268 54.840 0.033 0.000 0.811 205 L CB 1.265 43.365 42.059 0.068 0.000 1.249 205 L HN 0.158 nan 8.230 nan 0.000 0.431 206 R N 3.902 124.421 120.500 0.031 0.000 2.582 206 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 206 R C -2.460 173.840 176.300 -0.000 0.000 1.078 206 R CA -1.461 54.650 56.100 0.019 0.000 1.127 206 R CB -0.271 30.053 30.300 0.040 0.000 1.038 206 R HN 0.409 nan 8.270 nan 0.000 0.500 207 P HA 0.057 nan 4.420 nan 0.000 0.268 207 P C 0.361 177.646 177.300 -0.026 0.000 1.204 207 P CA 1.003 64.077 63.100 -0.043 0.000 0.768 207 P CB 0.926 32.601 31.700 -0.041 0.000 0.842 208 G N 1.490 110.259 108.800 -0.052 0.000 2.199 208 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.254 208 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.254 208 G C 0.612 175.473 174.900 -0.065 0.000 0.982 208 G CA -0.101 44.968 45.100 -0.051 0.000 0.632 208 G HN 0.893 nan 8.290 nan 0.000 0.529 209 G N -0.912 107.877 108.800 -0.019 0.000 2.580 209 G HA2 0.575 4.535 3.960 -0.000 0.000 0.278 209 G HA3 0.575 4.535 3.960 -0.000 0.000 0.278 209 G C -0.420 174.463 174.900 -0.029 0.000 1.212 209 G CA -0.424 44.719 45.100 0.073 0.000 0.939 209 G HN 0.460 nan 8.290 nan 0.000 0.513 210 H N -0.885 118.307 119.070 0.204 0.000 2.524 210 H HA 0.431 4.987 4.556 -0.001 0.000 0.353 210 H C -1.084 174.323 175.328 0.131 0.000 1.136 210 H CA -0.550 55.635 56.048 0.228 0.000 1.193 210 H CB 2.480 32.422 29.762 0.300 0.000 1.558 210 H HN 0.308 nan 8.280 nan 0.000 0.515 211 L N 3.526 124.857 121.223 0.180 0.000 2.349 211 L HA 0.338 4.677 4.340 -0.000 0.000 0.278 211 L C -1.370 175.452 176.870 -0.080 0.000 0.996 211 L CA -0.475 54.356 54.840 -0.016 0.000 0.825 211 L CB 0.990 42.922 42.059 -0.213 0.000 1.243 211 L HN 0.462 nan 8.230 nan 0.000 0.412 212 L N 6.267 127.406 121.223 -0.140 0.000 2.277 212 L HA 0.439 4.779 4.340 -0.000 0.000 0.284 212 L C -0.867 175.831 176.870 -0.287 0.000 1.028 212 L CA -0.635 54.038 54.840 -0.279 0.000 0.835 212 L CB 1.348 43.276 42.059 -0.218 0.000 1.215 212 L HN 0.502 nan 8.230 nan 0.000 0.425 213 L N 5.830 126.835 121.223 -0.363 0.000 2.287 213 L HA 0.609 4.949 4.340 -0.000 0.000 0.287 213 L C -0.369 176.327 176.870 -0.290 0.000 1.022 213 L CA -0.048 54.656 54.840 -0.227 0.000 0.814 213 L CB 1.267 43.284 42.059 -0.070 0.000 1.217 213 L HN 0.354 nan 8.230 nan 0.000 0.420 214 I N 3.971 124.316 120.570 -0.375 0.000 2.530 214 I HA 0.903 5.073 4.170 -0.000 0.000 0.297 214 I C 0.384 175.744 176.117 -1.262 0.000 1.011 214 I CA -0.646 60.271 61.300 -0.638 0.000 1.107 214 I CB 1.950 39.729 38.000 -0.368 0.000 1.285 214 I HN 0.691 nan 8.210 nan 0.000 0.436 215 G N 2.604 110.287 108.800 -1.862 0.000 2.576 215 G HA2 0.636 4.596 3.960 -0.000 0.000 0.290 215 G HA3 0.636 4.596 3.960 -0.000 0.000 0.290 215 G C -1.752 172.802 174.900 -0.576 0.000 1.442 215 G CA -0.623 43.622 45.100 -1.425 0.000 0.792 215 G HN 0.801 nan 8.290 nan 0.000 0.491 216 A N -0.357 122.576 122.820 0.188 0.000 2.388 216 A HA 0.718 5.037 4.320 -0.000 0.000 0.257 216 A C -0.112 177.672 177.584 0.334 0.000 1.095 216 A CA -0.130 52.088 52.037 0.301 0.000 0.791 216 A CB 0.300 19.453 19.000 0.255 0.000 1.029 216 A HN 0.694 nan 8.150 nan 0.000 0.489 217 L N 1.896 123.274 121.223 0.257 0.000 2.295 217 L HA 0.380 4.720 4.340 -0.000 0.000 0.285 217 L C 0.067 176.983 176.870 0.076 0.000 1.035 217 L CA -0.393 54.561 54.840 0.191 0.000 0.806 217 L CB 1.139 43.300 42.059 0.169 0.000 1.214 217 L HN 0.830 nan 8.230 nan 0.000 0.426 218 E N 0.996 121.220 120.200 0.039 0.000 2.360 218 E HA -0.250 4.099 4.350 -0.000 0.000 0.238 218 E C -0.187 176.414 176.600 0.002 0.000 1.186 218 E CA 0.781 57.187 56.400 0.009 0.000 0.719 218 E CB -1.110 28.586 29.700 -0.006 0.000 1.236 218 E HN 0.701 nan 8.360 nan 0.000 0.386 219 E N 0.099 120.313 120.200 0.022 0.000 2.216 219 E HA 0.367 4.716 4.350 -0.000 0.000 0.279 219 E C 0.841 177.464 176.600 0.038 0.000 0.997 219 E CA 0.453 56.849 56.400 -0.008 0.000 0.817 219 E CB 0.776 30.488 29.700 0.021 0.000 1.096 219 E HN 0.129 nan 8.360 nan 0.000 0.393 220 S N 4.363 120.076 115.700 0.022 0.000 2.549 220 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 220 S C -0.050 174.710 174.600 0.268 0.000 1.039 220 S CA -0.747 57.539 58.200 0.144 0.000 0.942 220 S CB 0.144 63.453 63.200 0.181 0.000 0.881 220 S HN 0.620 nan 8.310 nan 0.000 0.503 221 W N 0.420 121.794 121.300 0.123 0.000 3.146 221 W HA 0.680 5.339 4.660 -0.000 0.000 0.319 221 W C -2.079 174.567 176.519 0.212 0.000 1.258 221 W CA -1.608 55.806 57.345 0.115 0.000 1.189 221 W CB 0.327 29.809 29.460 0.037 0.000 1.412 221 W HN 0.170 nan 8.180 nan 0.000 0.567 222 Y N 0.249 120.779 120.300 0.382 0.000 2.609 222 Y HA 0.771 5.320 4.550 -0.000 0.000 0.336 222 Y C -1.824 174.305 175.900 0.381 0.000 1.129 222 Y CA -1.784 56.476 58.100 0.267 0.000 1.040 222 Y CB 1.248 39.759 38.460 0.085 0.000 1.310 222 Y HN 0.394 nan 8.280 nan 0.000 0.460 223 L N 2.850 124.308 121.223 0.391 0.000 2.322 223 L HA 0.862 5.202 4.340 -0.000 0.000 0.279 223 L C -0.145 176.824 176.870 0.165 0.000 1.036 223 L CA -1.129 53.819 54.840 0.179 0.000 0.807 223 L CB 1.977 44.155 42.059 0.199 0.000 1.226 223 L HN 0.953 nan 8.230 nan 0.000 0.433 224 A N 2.254 125.073 122.820 -0.002 0.000 3.410 224 A HA 0.662 4.982 4.320 -0.000 0.000 0.276 224 A C 0.387 177.888 177.584 -0.138 0.000 0.995 224 A CA 0.188 52.176 52.037 -0.082 0.000 0.934 224 A CB 0.213 19.018 19.000 -0.324 0.000 1.191 224 A HN 1.018 nan 8.150 nan 0.000 0.511 225 G N 0.530 109.295 108.800 -0.060 0.000 2.848 225 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 225 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 225 G C 0.784 175.662 174.900 -0.037 0.000 1.374 225 G CA 0.314 45.386 45.100 -0.047 0.000 0.982 225 G HN 0.300 nan 8.290 nan 0.000 0.563 226 E N 1.332 121.511 120.200 -0.036 0.000 2.072 226 E HA 0.229 4.579 4.350 -0.000 0.000 0.190 226 E C 1.906 178.476 176.600 -0.050 0.000 0.982 226 E CA 1.053 57.433 56.400 -0.034 0.000 0.803 226 E CB -0.636 29.053 29.700 -0.019 0.000 0.755 226 E HN 1.158 nan 8.360 nan 0.000 0.453 227 A N 2.032 124.816 122.820 -0.060 0.000 2.522 227 A HA 0.100 4.420 4.320 -0.000 0.000 0.256 227 A C 0.356 177.864 177.584 -0.127 0.000 1.086 227 A CA 0.171 52.154 52.037 -0.090 0.000 0.763 227 A CB -0.262 18.688 19.000 -0.084 0.000 1.024 227 A HN 0.057 nan 8.150 nan 0.000 0.502 228 R N 3.217 123.639 120.500 -0.132 0.000 2.272 228 R HA 0.522 4.862 4.340 -0.000 0.000 0.323 228 R C -1.433 174.772 176.300 -0.159 0.000 1.002 228 R CA -0.397 55.625 56.100 -0.129 0.000 0.900 228 R CB 0.101 30.322 30.300 -0.132 0.000 1.151 228 R HN 0.636 nan 8.270 nan 0.000 0.507 229 L N 2.366 123.420 121.223 -0.282 0.000 2.343 229 L HA 0.470 4.809 4.340 -0.000 0.000 0.275 229 L C 0.358 177.189 176.870 -0.066 0.000 1.056 229 L CA -0.472 54.181 54.840 -0.312 0.000 0.804 229 L CB 1.942 43.606 42.059 -0.658 0.000 1.203 229 L HN 0.466 nan 8.230 nan 0.000 0.440 230 T N 1.675 116.237 114.554 0.013 0.000 2.845 230 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 230 T C -0.311 174.505 174.700 0.194 0.000 0.980 230 T CA -0.386 61.789 62.100 0.126 0.000 1.071 230 T CB 1.215 70.138 68.868 0.092 0.000 0.941 230 T HN 0.261 nan 8.240 nan 0.000 0.487 231 V N 3.427 123.479 119.914 0.229 0.000 2.604 231 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 231 V C 0.149 176.347 176.094 0.174 0.000 1.043 231 V CA -1.024 61.423 62.300 0.244 0.000 0.888 231 V CB 1.998 33.983 31.823 0.270 0.000 0.995 231 V HN 0.702 nan 8.190 nan 0.000 0.429 232 V N 7.263 127.272 119.914 0.159 0.000 2.521 232 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 232 V C -1.993 174.135 176.094 0.057 0.000 1.034 232 V CA -1.316 61.041 62.300 0.094 0.000 1.045 232 V CB 1.398 33.267 31.823 0.076 0.000 0.974 232 V HN 0.838 nan 8.190 nan 0.000 0.480 233 P HA 0.297 nan 4.420 nan 0.000 0.282 233 P C -0.789 176.479 177.300 -0.054 0.000 1.262 233 P CA 0.109 63.214 63.100 0.009 0.000 0.773 233 P CB 1.286 32.996 31.700 0.017 0.000 0.879 234 V N 0.796 120.659 119.914 -0.085 0.000 3.001 234 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 234 V C 0.033 176.045 176.094 -0.137 0.000 1.099 234 V CA -0.976 61.213 62.300 -0.184 0.000 0.989 234 V CB 1.676 33.258 31.823 -0.402 0.000 1.040 234 V HN 0.645 nan 8.190 nan 0.000 0.434 235 S N 0.480 116.081 115.700 -0.165 0.000 2.747 235 S HA 0.462 4.932 4.470 -0.000 0.000 0.300 235 S C 0.836 175.324 174.600 -0.186 0.000 1.121 235 S CA 0.216 58.342 58.200 -0.123 0.000 0.995 235 S CB 1.611 64.757 63.200 -0.090 0.000 1.113 235 S HN 1.031 nan 8.310 nan 0.000 0.547 236 E N 0.217 120.342 120.200 -0.124 0.000 2.085 236 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 236 E C 1.309 177.818 176.600 -0.151 0.000 0.994 236 E CA 1.326 57.640 56.400 -0.142 0.000 0.801 236 E CB -0.071 29.610 29.700 -0.033 0.000 0.743 236 E HN 0.655 nan 8.360 nan 0.000 0.453 237 E N 0.657 120.793 120.200 -0.107 0.000 2.107 237 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 237 E C 1.906 178.441 176.600 -0.107 0.000 0.982 237 E CA 0.857 57.205 56.400 -0.086 0.000 0.809 237 E CB -0.124 29.541 29.700 -0.057 0.000 0.756 237 E HN 0.434 nan 8.360 nan 0.000 0.459 238 E N 0.399 120.513 120.200 -0.142 0.000 2.077 238 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 238 E C 2.192 178.680 176.600 -0.188 0.000 0.989 238 E CA 1.015 57.320 56.400 -0.159 0.000 0.800 238 E CB 0.029 29.608 29.700 -0.201 0.000 0.746 238 E HN 0.011 nan 8.360 nan 0.000 0.452 239 V N 1.288 121.027 119.914 -0.291 0.000 2.295 239 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 239 V C 2.463 178.473 176.094 -0.140 0.000 1.049 239 V CA 1.969 64.090 62.300 -0.297 0.000 1.024 239 V CB -0.505 30.904 31.823 -0.690 0.000 0.648 239 V HN 0.226 nan 8.190 nan 0.000 0.447 240 R N -0.059 120.361 120.500 -0.133 0.000 2.073 240 R HA -0.243 4.096 4.340 -0.000 0.000 0.234 240 R C 2.381 178.663 176.300 -0.030 0.000 1.134 240 R CA 2.146 58.204 56.100 -0.070 0.000 0.952 240 R CB -0.264 30.003 30.300 -0.056 0.000 0.850 240 R HN 0.535 nan 8.270 nan 0.000 0.433 241 E N 0.535 120.715 120.200 -0.032 0.000 2.058 241 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 241 E C 1.685 178.299 176.600 0.024 0.000 0.997 241 E CA 1.895 58.290 56.400 -0.008 0.000 0.801 241 E CB -0.338 29.352 29.700 -0.017 0.000 0.746 241 E HN 0.423 nan 8.360 nan 0.000 0.450 242 A N 0.425 123.272 122.820 0.045 0.000 1.908 242 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 242 A C 2.392 180.041 177.584 0.107 0.000 1.181 242 A CA 1.626 53.726 52.037 0.106 0.000 0.627 242 A CB -0.838 18.307 19.000 0.242 0.000 0.818 242 A HN 0.349 nan 8.150 nan 0.000 0.445 243 L N -0.747 120.526 121.223 0.083 0.000 2.017 243 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 243 L C 2.561 179.548 176.870 0.194 0.000 1.073 243 L CA 1.309 56.224 54.840 0.125 0.000 0.745 243 L CB -0.586 41.466 42.059 -0.011 0.000 0.894 243 L HN 0.248 nan 8.230 nan 0.000 0.432 244 V N -0.366 119.603 119.914 0.091 0.000 2.332 244 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 244 V C 2.618 178.739 176.094 0.045 0.000 1.055 244 V CA 1.823 64.159 62.300 0.060 0.000 1.038 244 V CB -0.579 31.258 31.823 0.023 0.000 0.651 244 V HN 0.369 nan 8.190 nan 0.000 0.450 245 R N -0.166 120.362 120.500 0.047 0.000 2.193 245 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 245 R C 2.208 178.520 176.300 0.019 0.000 1.110 245 R CA 1.275 57.392 56.100 0.028 0.000 0.988 245 R CB -0.252 30.068 30.300 0.035 0.000 0.871 245 R HN 0.432 nan 8.270 nan 0.000 0.458 246 S N -1.490 114.241 115.700 0.051 0.000 2.548 246 S HA 0.210 4.680 4.470 -0.000 0.000 0.215 246 S C 0.606 175.108 174.600 -0.163 0.000 0.976 246 S CA 0.562 58.765 58.200 0.005 0.000 0.908 246 S CB 1.139 64.429 63.200 0.149 0.000 0.781 246 S HN 0.614 nan 8.310 nan 0.000 0.519 247 G N 0.867 109.589 108.800 -0.131 0.000 2.167 247 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.194 247 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.194 247 G C -0.421 174.278 174.900 -0.334 0.000 1.027 247 G CA -0.518 44.452 45.100 -0.217 0.000 0.717 247 G HN 0.425 nan 8.290 nan 0.000 0.501 248 Y N -0.415 119.854 120.300 -0.053 0.000 2.487 248 Y HA 0.668 5.217 4.550 -0.001 0.000 0.337 248 Y C 0.630 176.483 175.900 -0.078 0.000 1.076 248 Y CA -0.987 57.071 58.100 -0.070 0.000 1.115 248 Y CB 1.485 39.905 38.460 -0.066 0.000 1.235 248 Y HN 0.097 nan 8.280 nan 0.000 0.468 249 K N 1.571 122.016 120.400 0.075 0.000 2.183 249 K HA 0.525 4.845 4.320 -0.000 0.000 0.274 249 K C -1.398 175.174 176.600 -0.046 0.000 1.009 249 K CA -0.525 55.755 56.287 -0.011 0.000 0.888 249 K CB 0.844 33.305 32.500 -0.066 0.000 1.078 249 K HN 0.517 nan 8.250 nan 0.000 0.459 250 V N 6.550 126.427 119.914 -0.061 0.000 2.427 250 V HA 0.143 4.263 4.120 -0.000 0.000 0.268 250 V C 1.251 177.247 176.094 -0.164 0.000 1.046 250 V CA -0.332 61.908 62.300 -0.100 0.000 0.970 250 V CB 0.864 32.652 31.823 -0.058 0.000 1.001 250 V HN 0.810 nan 8.190 nan 0.000 0.476 251 R N 2.263 122.584 120.500 -0.298 0.000 2.140 251 R HA 0.202 4.541 4.340 -0.000 0.000 0.213 251 R C -0.041 176.130 176.300 -0.216 0.000 1.059 251 R CA 0.405 56.237 56.100 -0.446 0.000 1.000 251 R CB 0.277 29.888 30.300 -1.148 0.000 0.910 251 R HN 0.744 nan 8.270 nan 0.000 0.455 252 D N -0.681 119.691 120.400 -0.046 0.000 2.837 252 D HA 0.337 4.977 4.640 -0.000 0.000 0.220 252 D C -2.024 174.371 176.300 0.159 0.000 1.236 252 D CA -0.542 53.545 54.000 0.146 0.000 0.838 252 D CB 1.530 42.562 40.800 0.387 0.000 1.647 252 D HN -0.184 nan 8.370 nan 0.000 0.486 253 L N 3.683 125.014 121.223 0.180 0.000 2.568 253 L HA 0.501 4.841 4.340 -0.000 0.000 0.262 253 L C -1.219 175.815 176.870 0.274 0.000 0.980 253 L CA -0.264 54.700 54.840 0.206 0.000 0.882 253 L CB 0.970 43.093 42.059 0.107 0.000 1.198 253 L HN 0.544 nan 8.230 nan 0.000 0.425 254 R N 1.899 122.648 120.500 0.415 0.000 2.873 254 R HA 0.945 5.284 4.340 -0.000 0.000 0.264 254 R C -0.930 175.726 176.300 0.594 0.000 1.026 254 R CA -0.852 55.518 56.100 0.451 0.000 1.002 254 R CB 1.747 32.312 30.300 0.442 0.000 1.174 254 R HN 0.396 nan 8.270 nan 0.000 0.488 255 T N 0.880 115.722 114.554 0.481 0.000 2.876 255 T HA 0.329 4.679 4.350 -0.000 0.000 0.289 255 T C -1.840 172.904 174.700 0.074 0.000 1.014 255 T CA -0.576 61.703 62.100 0.298 0.000 0.986 255 T CB 1.140 70.106 68.868 0.163 0.000 1.021 255 T HN 0.533 nan 8.240 nan 0.000 0.458 256 Y N 3.510 123.508 120.300 -0.503 0.000 2.350 256 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 256 Y C -0.887 174.759 175.900 -0.422 0.000 0.961 256 Y CA -1.364 56.258 58.100 -0.796 0.000 1.100 256 Y CB 0.790 38.134 38.460 -1.860 0.000 1.179 256 Y HN 0.471 nan 8.280 nan 0.000 0.454 257 I N 7.388 127.487 120.570 -0.785 0.000 2.352 257 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 257 I C 0.107 175.755 176.117 -0.781 0.000 1.036 257 I CA -0.588 60.368 61.300 -0.573 0.000 1.336 257 I CB 1.003 38.774 38.000 -0.380 0.000 1.407 257 I HN 0.730 nan 8.210 nan 0.000 0.497 258 M N 10.173 129.537 119.600 -0.394 0.000 2.356 258 M HA 0.216 4.695 4.480 -0.000 0.000 0.348 258 M C -2.287 173.855 176.300 -0.265 0.000 1.595 258 M CA -1.184 53.965 55.300 -0.253 0.000 1.095 258 M CB -0.164 32.359 32.600 -0.127 0.000 1.963 258 M HN 0.245 nan 8.290 nan 0.000 0.459 259 P HA 0.225 nan 4.420 nan 0.000 0.275 259 P C -0.189 177.008 177.300 -0.170 0.000 1.228 259 P CA -0.190 62.799 63.100 -0.186 0.000 0.786 259 P CB 0.572 32.202 31.700 -0.117 0.000 0.927 260 A N 2.741 125.512 122.820 -0.082 0.000 1.917 260 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 260 A C 1.944 179.498 177.584 -0.050 0.000 1.182 260 A CA 1.924 53.928 52.037 -0.055 0.000 0.633 260 A CB -1.827 17.165 19.000 -0.013 0.000 0.819 260 A HN 0.834 nan 8.150 nan 0.000 0.448 261 H N -0.975 118.071 119.070 -0.040 0.000 2.545 261 H HA 0.104 4.660 4.556 -0.001 0.000 0.282 261 H C 1.248 176.553 175.328 -0.038 0.000 1.020 261 H CA 1.255 57.283 56.048 -0.033 0.000 1.243 261 H CB -0.257 29.488 29.762 -0.028 0.000 1.377 261 H HN 0.467 nan 8.280 nan 0.000 0.581 262 L N 0.428 121.325 121.223 -0.543 0.000 2.693 262 L HA 0.133 4.473 4.340 -0.000 0.000 0.235 262 L C 0.356 177.089 176.870 -0.228 0.000 1.127 262 L CA -0.105 54.481 54.840 -0.423 0.000 0.914 262 L CB 0.435 42.206 42.059 -0.479 0.000 1.193 262 L HN 0.065 nan 8.230 nan 0.000 0.502 263 Q N 1.184 120.882 119.800 -0.171 0.000 2.377 263 Q HA 0.121 4.461 4.340 -0.000 0.000 0.249 263 Q C 0.666 176.620 176.000 -0.077 0.000 1.005 263 Q CA 0.061 55.789 55.803 -0.125 0.000 0.912 263 Q CB 0.772 29.447 28.738 -0.105 0.000 1.223 263 Q HN 0.198 nan 8.270 nan 0.000 0.459 264 T N -0.101 114.409 114.554 -0.073 0.000 3.132 264 T HA 0.410 4.760 4.350 -0.000 0.000 0.274 264 T C 1.054 175.764 174.700 0.017 0.000 1.011 264 T CA 0.071 62.151 62.100 -0.032 0.000 0.899 264 T CB 0.332 69.169 68.868 -0.052 0.000 1.089 264 T HN 0.738 nan 8.240 nan 0.000 0.543 265 G N 1.387 110.218 108.800 0.052 0.000 2.176 265 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.253 265 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.253 265 G C 0.921 175.985 174.900 0.273 0.000 0.979 265 G CA 0.572 45.784 45.100 0.186 0.000 0.641 265 G HN 1.330 nan 8.290 nan 0.000 0.530 266 V N -1.695 118.279 119.914 0.100 0.000 3.235 266 V HA 0.491 4.611 4.120 -0.000 0.000 0.259 266 V C 0.534 176.638 176.094 0.017 0.000 1.133 266 V CA 1.650 64.018 62.300 0.113 0.000 1.128 266 V CB -0.283 31.534 31.823 -0.010 0.000 0.757 266 V HN 0.925 nan 8.190 nan 0.000 0.469 267 D N -0.690 119.475 120.400 -0.392 0.000 2.865 267 D HA 0.228 4.867 4.640 -0.000 0.000 0.343 267 D C -0.851 174.765 176.300 -1.141 0.000 1.372 267 D CA 0.223 53.608 54.000 -1.026 0.000 0.862 267 D CB 0.067 40.608 40.800 -0.431 0.000 1.425 267 D HN 0.143 nan 8.370 nan 0.000 0.501 268 D N -0.119 119.636 120.400 -1.074 0.000 2.740 268 D HA 0.156 4.796 4.640 -0.000 0.000 0.301 268 D C 0.139 176.245 176.300 -0.325 0.000 1.408 268 D CA -0.356 53.288 54.000 -0.594 0.000 0.808 268 D CB -0.089 40.390 40.800 -0.536 0.000 1.128 268 D HN 0.417 nan 8.370 nan 0.000 0.465 269 V N 0.498 120.244 119.914 -0.281 0.000 2.673 269 V HA 0.136 4.255 4.120 -0.000 0.000 0.303 269 V C 0.776 176.800 176.094 -0.115 0.000 1.046 269 V CA 0.110 62.322 62.300 -0.147 0.000 1.126 269 V CB 1.334 33.091 31.823 -0.109 0.000 0.934 269 V HN -0.022 nan 8.190 nan 0.000 0.487 270 K N 4.641 125.000 120.400 -0.070 0.000 2.348 270 K HA 0.414 4.734 4.320 -0.000 0.000 0.194 270 K C 0.616 177.170 176.600 -0.077 0.000 1.052 270 K CA 0.961 57.205 56.287 -0.072 0.000 1.004 270 K CB 0.801 33.270 32.500 -0.052 0.000 0.873 270 K HN 1.021 nan 8.250 nan 0.000 0.523 271 G N -0.086 108.695 108.800 -0.033 0.000 2.550 271 G HA2 0.451 4.411 3.960 -0.000 0.000 0.293 271 G HA3 0.451 4.411 3.960 -0.000 0.000 0.293 271 G C -1.702 173.239 174.900 0.068 0.000 1.402 271 G CA -0.567 44.517 45.100 -0.027 0.000 0.784 271 G HN -0.156 nan 8.290 nan 0.000 0.482 272 V N 0.207 120.159 119.914 0.064 0.000 2.823 272 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 272 V C -0.716 175.483 176.094 0.176 0.000 1.072 272 V CA -0.716 61.650 62.300 0.110 0.000 0.937 272 V CB 1.472 33.353 31.823 0.097 0.000 1.013 272 V HN 0.919 nan 8.190 nan 0.000 0.430 273 F N 2.377 122.470 119.950 0.239 0.000 2.538 273 F HA 0.886 5.412 4.527 -0.001 0.000 0.325 273 F C -1.258 174.819 175.800 0.463 0.000 1.066 273 F CA -1.543 56.654 58.000 0.327 0.000 0.946 273 F CB 1.593 40.691 39.000 0.164 0.000 1.199 273 F HN 0.395 nan 8.300 nan 0.000 0.473 274 F N 2.313 122.572 119.950 0.515 0.000 2.539 274 F HA 0.806 5.332 4.527 -0.001 0.000 0.318 274 F C -1.331 174.638 175.800 0.283 0.000 1.135 274 F CA -0.985 57.160 58.000 0.242 0.000 0.915 274 F CB 1.476 40.491 39.000 0.024 0.000 1.176 274 F HN 0.937 nan 8.300 nan 0.000 0.440 275 A N 5.520 128.074 122.820 -0.443 0.000 2.318 275 A HA 0.549 4.869 4.320 -0.000 0.000 0.317 275 A C -2.215 175.051 177.584 -0.530 0.000 1.159 275 A CA -0.448 51.414 52.037 -0.292 0.000 0.799 275 A CB 0.498 19.457 19.000 -0.068 0.000 1.194 275 A HN 0.815 nan 8.150 nan 0.000 0.479 276 W N 3.449 124.489 121.300 -0.435 0.000 2.291 276 W HA 0.677 5.337 4.660 -0.001 0.000 0.312 276 W C -0.528 175.903 176.519 -0.146 0.000 1.061 276 W CA -1.163 56.020 57.345 -0.270 0.000 1.296 276 W CB 0.916 30.335 29.460 -0.068 0.000 1.223 276 W HN 0.957 nan 8.180 nan 0.000 0.421 277 A N 5.260 128.136 122.820 0.093 0.000 2.475 277 A HA 0.638 4.958 4.320 -0.000 0.000 0.301 277 A C -1.556 176.044 177.584 0.027 0.000 1.059 277 A CA -0.766 51.204 52.037 -0.112 0.000 0.710 277 A CB 1.991 20.793 19.000 -0.331 0.000 1.288 277 A HN 0.587 nan 8.150 nan 0.000 0.408 278 Q N 1.608 121.420 119.800 0.019 0.000 2.327 278 Q HA 0.373 4.713 4.340 -0.000 0.000 0.270 278 Q C -0.626 175.431 176.000 0.095 0.000 1.022 278 Q CA -0.586 55.173 55.803 -0.073 0.000 0.773 278 Q CB 1.161 29.706 28.738 -0.322 0.000 1.251 278 Q HN 0.721 nan 8.270 nan 0.000 0.457 279 K N 3.048 123.515 120.400 0.111 0.000 2.451 279 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 279 K C -0.671 175.833 176.600 -0.159 0.000 1.020 279 K CA -0.252 55.924 56.287 -0.186 0.000 1.008 279 K CB 0.608 32.951 32.500 -0.262 0.000 0.917 279 K HN 0.460 nan 8.250 nan 0.000 0.478 280 V N 3.570 123.373 119.914 -0.185 0.000 2.740 280 V HA 0.393 4.513 4.120 -0.000 0.000 0.303 280 V C 0.939 176.969 176.094 -0.106 0.000 1.054 280 V CA 1.120 63.347 62.300 -0.122 0.000 1.106 280 V CB 0.571 32.328 31.823 -0.110 0.000 0.957 280 V HN 1.111 nan 8.190 nan 0.000 0.486 281 G N 0.000 108.756 108.800 -0.073 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 45.067 45.100 -0.055 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925