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 3hce_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 LDAVSPDLAS 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 0.000 177.302 177.300 0.004 0.000 1.155 14 P CA 0.000 63.102 63.100 0.004 0.000 0.800 14 P CB 0.000 31.702 31.700 0.003 0.000 0.726 15 D N 0.135 120.535 120.400 0.000 0.000 2.233 15 D HA 0.402 5.042 4.640 -0.001 0.000 0.240 15 D C 1.036 177.330 176.300 -0.009 0.000 1.074 15 D CA 0.244 54.242 54.000 -0.002 0.000 0.838 15 D CB 1.820 42.618 40.800 -0.003 0.000 1.124 15 D HN 0.377 nan 8.370 nan 0.000 0.475 16 S N 3.359 119.051 115.700 -0.013 0.000 2.348 16 S HA -0.056 4.414 4.470 -0.001 0.000 0.219 16 S C 2.138 176.709 174.600 -0.049 0.000 1.033 16 S CA 0.785 58.965 58.200 -0.034 0.000 0.974 16 S CB -0.589 62.594 63.200 -0.029 0.000 0.868 16 S HN 0.524 nan 8.310 nan 0.000 0.459 17 A N 3.962 126.764 122.820 -0.030 0.000 1.879 17 A HA -0.228 4.092 4.320 -0.001 0.000 0.234 17 A C 0.259 177.829 177.584 -0.025 0.000 1.742 17 A CA 2.641 54.666 52.037 -0.022 0.000 0.775 17 A CB -2.424 16.573 19.000 -0.005 0.000 0.849 17 A HN 0.546 nan 8.150 nan 0.000 0.487 18 P HA -0.162 nan 4.420 nan 0.000 0.215 18 P C 1.780 179.069 177.300 -0.017 0.000 1.163 18 P CA 2.060 65.154 63.100 -0.011 0.000 0.894 18 P CB -0.582 31.113 31.700 -0.008 0.000 0.791 19 G N -0.268 108.513 108.800 -0.031 0.000 2.511 19 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.216 19 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.216 19 G C 1.515 176.382 174.900 -0.055 0.000 1.218 19 G CA 1.095 46.172 45.100 -0.038 0.000 0.788 19 G HN 0.296 nan 8.290 nan 0.000 0.560 20 Q N 0.335 120.058 119.800 -0.128 0.000 2.103 20 Q HA -0.293 4.047 4.340 -0.001 0.000 0.213 20 Q C 2.941 178.931 176.000 -0.018 0.000 1.008 20 Q CA 1.849 57.561 55.803 -0.151 0.000 0.879 20 Q CB -0.486 28.134 28.738 -0.198 0.000 0.946 20 Q HN 0.491 nan 8.270 nan 0.000 0.413 21 A N 0.687 123.508 122.820 0.000 0.000 1.972 21 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 21 A C 2.247 179.856 177.584 0.042 0.000 1.169 21 A CA 1.641 53.700 52.037 0.036 0.000 0.635 21 A CB -0.659 18.358 19.000 0.028 0.000 0.810 21 A HN 0.447 nan 8.150 nan 0.000 0.446 22 A N -0.676 122.158 122.820 0.023 0.000 1.872 22 A HA 0.107 4.426 4.320 -0.001 0.000 0.214 22 A C 2.205 179.809 177.584 0.033 0.000 1.187 22 A CA 1.443 53.493 52.037 0.022 0.000 0.614 22 A CB -0.962 18.043 19.000 0.008 0.000 0.826 22 A HN 0.312 nan 8.150 nan 0.000 0.442 23 V N 0.154 120.097 119.914 0.049 0.000 2.214 23 V HA -0.343 3.777 4.120 -0.001 0.000 0.247 23 V C 3.100 179.287 176.094 0.155 0.000 1.051 23 V CA 2.363 64.725 62.300 0.103 0.000 1.003 23 V CB -1.391 30.522 31.823 0.151 0.000 0.635 23 V HN 0.640 nan 8.190 nan 0.000 0.447 24 A N -0.704 122.183 122.820 0.112 0.000 1.940 24 A HA -0.355 3.965 4.320 -0.001 0.000 0.221 24 A C 2.554 180.273 177.584 0.225 0.000 1.190 24 A CA 2.948 55.087 52.037 0.171 0.000 0.647 24 A CB -1.059 18.065 19.000 0.207 0.000 0.821 24 A HN 0.574 nan 8.150 nan 0.000 0.457 25 S N -0.681 115.102 115.700 0.137 0.000 2.356 25 S HA -0.016 4.454 4.470 -0.001 0.000 0.223 25 S C 2.165 176.813 174.600 0.081 0.000 1.032 25 S CA 1.613 59.875 58.200 0.104 0.000 1.005 25 S CB -0.536 62.700 63.200 0.060 0.000 0.867 25 S HN 0.979 nan 8.310 nan 0.000 0.449 26 A N -0.444 122.391 122.820 0.024 0.000 2.019 26 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 26 A C 1.806 179.347 177.584 -0.073 0.000 1.164 26 A CA 1.280 53.273 52.037 -0.073 0.000 0.644 26 A CB -0.909 17.978 19.000 -0.189 0.000 0.805 26 A HN 0.745 nan 8.150 nan 0.000 0.449 27 Y N -0.431 119.921 120.300 0.087 0.000 2.546 27 Y HA -0.047 4.502 4.550 -0.001 0.000 0.287 27 Y C 2.203 178.211 175.900 0.180 0.000 1.158 27 Y CA 0.583 58.756 58.100 0.123 0.000 1.307 27 Y CB 0.285 38.774 38.460 0.049 0.000 1.036 27 Y HN 0.272 nan 8.280 nan 0.000 0.532 28 Q N 0.164 120.120 119.800 0.260 0.000 2.500 28 Q HA -0.065 4.275 4.340 -0.001 0.000 0.213 28 Q C 1.136 177.242 176.000 0.177 0.000 0.974 28 Q CA 1.104 57.028 55.803 0.202 0.000 0.918 28 Q CB -0.049 28.775 28.738 0.143 0.000 0.980 28 Q HN 0.498 nan 8.270 nan 0.000 0.505 29 R N -1.025 119.582 120.500 0.177 0.000 2.543 29 R HA 0.170 4.510 4.340 -0.001 0.000 0.323 29 R C -0.399 176.008 176.300 0.178 0.000 1.002 29 R CA -0.414 55.767 56.100 0.135 0.000 1.106 29 R CB 0.429 30.770 30.300 0.067 0.000 1.280 29 R HN -0.002 nan 8.270 nan 0.000 0.549 30 F N 2.577 122.593 119.950 0.109 0.000 2.506 30 F HA 0.075 4.602 4.527 -0.001 0.000 0.371 30 F C -0.034 175.848 175.800 0.136 0.000 1.078 30 F CA 0.043 58.131 58.000 0.147 0.000 1.195 30 F CB 0.528 39.698 39.000 0.284 0.000 1.099 30 F HN -0.064 nan 8.300 nan 0.000 0.548 31 E N 8.557 128.614 120.200 -0.239 0.000 2.055 31 E HA 0.181 4.531 4.350 -0.001 0.000 0.274 31 E C -1.935 174.477 176.600 -0.313 0.000 0.949 31 E CA -1.750 54.549 56.400 -0.167 0.000 0.775 31 E CB 1.157 30.817 29.700 -0.068 0.000 1.097 31 E HN 0.454 nan 8.360 nan 0.000 0.404 32 P HA -0.209 nan 4.420 nan 0.000 0.216 32 P C 1.245 178.539 177.300 -0.010 0.000 1.150 32 P CA 0.913 63.996 63.100 -0.028 0.000 0.843 32 P CB 0.324 32.121 31.700 0.161 0.000 0.787 33 R N -0.198 120.299 120.500 -0.005 0.000 2.082 33 R HA -0.072 4.268 4.340 -0.001 0.000 0.234 33 R C 2.274 178.563 176.300 -0.018 0.000 1.136 33 R CA 2.001 58.106 56.100 0.008 0.000 0.935 33 R CB -1.729 28.592 30.300 0.035 0.000 0.842 33 R HN 0.145 nan 8.270 nan 0.000 0.430 34 A N 0.045 122.846 122.820 -0.032 0.000 1.908 34 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 34 A C 2.157 179.724 177.584 -0.028 0.000 1.181 34 A CA 1.635 53.655 52.037 -0.028 0.000 0.627 34 A CB -0.889 18.092 19.000 -0.031 0.000 0.818 34 A HN 0.479 nan 8.150 nan 0.000 0.445 35 Y N 0.488 120.674 120.300 -0.190 0.000 2.181 35 Y HA -0.162 4.387 4.550 -0.001 0.000 0.288 35 Y C 1.937 177.793 175.900 -0.073 0.000 1.146 35 Y CA 1.753 59.769 58.100 -0.141 0.000 1.164 35 Y CB -0.351 37.970 38.460 -0.232 0.000 0.982 35 Y HN 0.228 nan 8.280 nan 0.000 0.515 36 L N -0.105 121.001 121.223 -0.194 0.000 2.017 36 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 36 L C 2.746 179.477 176.870 -0.232 0.000 1.073 36 L CA 1.923 56.538 54.840 -0.375 0.000 0.745 36 L CB -0.634 41.001 42.059 -0.706 0.000 0.894 36 L HN 0.138 nan 8.230 nan 0.000 0.432 37 R N 0.380 120.822 120.500 -0.096 0.000 2.091 37 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 37 R C 2.067 178.308 176.300 -0.098 0.000 1.136 37 R CA 1.986 58.073 56.100 -0.022 0.000 0.959 37 R CB -0.150 30.152 30.300 0.003 0.000 0.856 37 R HN 0.357 nan 8.270 nan 0.000 0.437 38 N N 0.192 118.798 118.700 -0.156 0.000 2.270 38 N HA -0.089 4.651 4.740 -0.001 0.000 0.181 38 N C 0.642 175.967 175.510 -0.308 0.000 1.016 38 N CA 1.211 54.155 53.050 -0.176 0.000 0.870 38 N CB -0.063 38.354 38.487 -0.116 0.000 0.979 38 N HN 0.390 nan 8.380 nan 0.000 0.431 39 N N -1.401 116.988 118.700 -0.519 0.000 2.193 39 N HA 0.103 4.843 4.740 -0.001 0.000 0.210 39 N C 0.178 175.033 175.510 -1.091 0.000 1.215 39 N CA 0.147 52.684 53.050 -0.855 0.000 0.901 39 N CB 0.649 38.395 38.487 -1.234 0.000 1.060 39 N HN 0.292 nan 8.380 nan 0.000 0.508 40 Y N 0.254 120.400 120.300 -0.257 0.000 2.499 40 Y HA 0.472 5.022 4.550 -0.001 0.000 0.253 40 Y C 0.816 176.761 175.900 0.076 0.000 1.105 40 Y CA -0.498 57.525 58.100 -0.128 0.000 1.240 40 Y CB 0.896 39.116 38.460 -0.399 0.000 1.289 40 Y HN -0.096 nan 8.280 nan 0.000 0.534 41 A N 0.843 123.729 122.820 0.109 0.000 2.256 41 A HA 0.640 4.960 4.320 -0.001 0.000 0.318 41 A C -2.613 174.971 177.584 -0.001 0.000 1.103 41 A CA -1.831 50.253 52.037 0.079 0.000 0.860 41 A CB 0.145 19.183 19.000 0.064 0.000 1.182 41 A HN -0.137 nan 8.150 nan 0.000 0.501 42 P HA 0.169 nan 4.420 nan 0.000 0.268 42 P C -1.957 175.321 177.300 -0.036 0.000 1.208 42 P CA -0.561 62.522 63.100 -0.028 0.000 0.777 42 P CB 0.029 31.716 31.700 -0.022 0.000 0.875 43 P HA 0.154 nan 4.420 nan 0.000 0.240 43 P C 1.153 178.410 177.300 -0.071 0.000 1.190 43 P CA 0.762 63.845 63.100 -0.029 0.000 0.781 43 P CB 0.244 31.943 31.700 -0.002 0.000 0.931 44 R N -0.325 120.107 120.500 -0.112 0.000 2.090 44 R HA 0.043 4.382 4.340 -0.001 0.000 0.228 44 R C 2.112 178.353 176.300 -0.098 0.000 1.110 44 R CA 1.476 57.489 56.100 -0.145 0.000 0.973 44 R CB -0.996 29.163 30.300 -0.234 0.000 0.869 44 R HN 0.196 nan 8.270 nan 0.000 0.440 45 G N 0.841 109.613 108.800 -0.046 0.000 3.026 45 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.208 45 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.208 45 G C -0.334 174.523 174.900 -0.073 0.000 1.169 45 G CA -0.271 44.861 45.100 0.055 0.000 0.788 45 G HN 0.188 nan 8.290 nan 0.000 0.533 46 D N 0.407 120.754 120.400 -0.089 0.000 2.352 46 D HA 0.207 4.847 4.640 -0.001 0.000 0.245 46 D C 1.359 177.558 176.300 -0.167 0.000 1.224 46 D CA -0.328 53.611 54.000 -0.103 0.000 0.879 46 D CB 0.507 41.280 40.800 -0.043 0.000 1.057 46 D HN 0.002 nan 8.370 nan 0.000 0.491 47 L N 3.281 124.356 121.223 -0.246 0.000 2.591 47 L HA 0.069 4.408 4.340 -0.001 0.000 0.228 47 L C 1.685 178.415 176.870 -0.235 0.000 1.133 47 L CA -0.322 54.283 54.840 -0.392 0.000 0.880 47 L CB -0.095 41.609 42.059 -0.591 0.000 1.033 47 L HN 0.598 nan 8.230 nan 0.000 0.450 48 C N -0.451 118.792 119.300 -0.094 0.000 2.473 48 C HA -0.085 4.375 4.460 -0.001 0.000 0.279 48 C C 1.610 176.606 174.990 0.011 0.000 1.250 48 C CA 0.071 59.084 59.018 -0.009 0.000 1.713 48 C CB -0.806 26.932 27.740 -0.003 0.000 2.066 48 C HN 0.498 nan 8.230 nan 0.000 0.474 49 N N 1.437 120.139 118.700 0.004 0.000 2.440 49 N HA 0.041 4.780 4.740 -0.001 0.000 0.265 49 N C -1.876 173.652 175.510 0.030 0.000 1.239 49 N CA -0.885 52.185 53.050 0.033 0.000 0.909 49 N CB 1.108 39.634 38.487 0.065 0.000 1.066 49 N HN 0.245 nan 8.380 nan 0.000 0.474 50 P HA 0.070 nan 4.420 nan 0.000 0.236 50 P C 0.198 177.560 177.300 0.104 0.000 1.177 50 P CA 0.624 63.772 63.100 0.081 0.000 0.773 50 P CB 0.387 32.145 31.700 0.096 0.000 0.878 51 N N -0.349 118.421 118.700 0.117 0.000 2.398 51 N HA 0.055 4.795 4.740 -0.001 0.000 0.188 51 N C 1.121 176.763 175.510 0.219 0.000 1.122 51 N CA 0.307 53.465 53.050 0.180 0.000 0.866 51 N CB -0.054 38.524 38.487 0.152 0.000 0.970 51 N HN 0.116 nan 8.380 nan 0.000 0.462 52 G N -0.140 108.724 108.800 0.107 0.000 2.572 52 G HA2 0.222 4.181 3.960 -0.001 0.000 0.261 52 G HA3 0.222 4.181 3.960 -0.001 0.000 0.261 52 G C 1.120 175.937 174.900 -0.138 0.000 1.197 52 G CA -0.502 44.626 45.100 0.048 0.000 0.870 52 G HN 0.045 nan 8.290 nan 0.000 0.548 53 V N 1.829 121.621 119.914 -0.203 0.000 2.379 53 V HA 0.010 4.130 4.120 -0.001 0.000 0.245 53 V C 2.596 178.598 176.094 -0.154 0.000 1.044 53 V CA 2.900 64.937 62.300 -0.438 0.000 1.036 53 V CB -0.888 30.827 31.823 -0.179 0.000 0.664 53 V HN 0.837 nan 8.190 nan 0.000 0.453 54 G N 0.190 108.930 108.800 -0.099 0.000 2.514 54 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 54 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 54 G C -0.117 174.731 174.900 -0.087 0.000 1.198 54 G CA 1.260 46.330 45.100 -0.049 0.000 0.780 54 G HN 0.531 nan 8.290 nan 0.000 0.565 55 P HA -0.184 nan 4.420 nan 0.000 0.213 55 P C 1.411 178.700 177.300 -0.018 0.000 1.170 55 P CA 1.403 64.427 63.100 -0.127 0.000 0.902 55 P CB -0.215 31.422 31.700 -0.104 0.000 0.789 56 W N 1.196 122.359 121.300 -0.229 0.000 2.321 56 W HA -0.204 4.455 4.660 -0.000 0.000 0.306 56 W C 2.069 178.477 176.519 -0.186 0.000 1.217 56 W CA 1.901 59.100 57.345 -0.243 0.000 1.257 56 W CB -0.436 28.728 29.460 -0.493 0.000 1.145 56 W HN -0.142 nan 8.180 nan 0.000 0.509 57 K N -0.233 120.202 120.400 0.059 0.000 2.001 57 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 57 K C 1.987 178.524 176.600 -0.106 0.000 1.048 57 K CA 1.907 58.198 56.287 0.006 0.000 0.932 57 K CB -0.881 31.779 32.500 0.266 0.000 0.715 57 K HN 0.258 nan 8.250 nan 0.000 0.437 58 L N 0.656 121.891 121.223 0.021 0.000 2.083 58 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 58 L C 2.729 179.536 176.870 -0.105 0.000 1.083 58 L CA 1.181 56.044 54.840 0.037 0.000 0.752 58 L CB -0.482 41.659 42.059 0.137 0.000 0.899 58 L HN 0.205 nan 8.230 nan 0.000 0.433 59 R N -0.322 120.069 120.500 -0.182 0.000 2.120 59 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 59 R C 2.314 178.338 176.300 -0.459 0.000 1.123 59 R CA 1.813 57.761 56.100 -0.254 0.000 0.975 59 R CB -0.330 29.840 30.300 -0.218 0.000 0.866 59 R HN 0.378 nan 8.270 nan 0.000 0.446 60 C N 0.132 118.981 119.300 -0.752 0.000 2.500 60 C HA 0.078 4.538 4.460 -0.001 0.000 0.279 60 C C 2.514 176.942 174.990 -0.937 0.000 1.288 60 C CA 0.179 58.511 59.018 -1.143 0.000 1.710 60 C CB -0.832 25.729 27.740 -1.965 0.000 2.052 60 C HN 0.497 nan 8.230 nan 0.000 0.488 61 L N 1.295 122.163 121.223 -0.592 0.000 1.989 61 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 61 L C 2.894 179.657 176.870 -0.178 0.000 1.071 61 L CA 1.859 56.520 54.840 -0.298 0.000 0.749 61 L CB -0.826 41.215 42.059 -0.030 0.000 0.890 61 L HN 0.356 nan 8.230 nan 0.000 0.431 62 A N -0.541 122.220 122.820 -0.098 0.000 1.845 62 A HA -0.257 4.063 4.320 -0.001 0.000 0.215 62 A C 2.185 179.707 177.584 -0.103 0.000 1.195 62 A CA 1.622 53.654 52.037 -0.009 0.000 0.616 62 A CB -0.696 18.300 19.000 -0.006 0.000 0.832 62 A HN 0.464 nan 8.150 nan 0.000 0.443 63 Q N -0.945 118.742 119.800 -0.189 0.000 2.156 63 Q HA -0.215 4.124 4.340 -0.001 0.000 0.211 63 Q C 2.203 178.051 176.000 -0.255 0.000 0.995 63 Q CA 2.259 57.945 55.803 -0.195 0.000 0.877 63 Q CB -0.588 28.015 28.738 -0.226 0.000 0.920 63 Q HN 0.693 nan 8.270 nan 0.000 0.416 64 T N 0.225 114.533 114.554 -0.411 0.000 2.737 64 T HA -0.088 4.262 4.350 -0.001 0.000 0.265 64 T C 1.366 175.651 174.700 -0.691 0.000 1.038 64 T CA 1.008 62.717 62.100 -0.653 0.000 1.144 64 T CB -0.322 68.075 68.868 -0.785 0.000 0.866 64 T HN 0.232 nan 8.240 nan 0.000 0.434 65 F N 1.277 120.963 119.950 -0.440 0.000 2.408 65 F HA 0.033 4.559 4.527 -0.001 0.000 0.300 65 F C 2.485 178.074 175.800 -0.351 0.000 1.090 65 F CA 0.335 58.034 58.000 -0.501 0.000 1.427 65 F CB -0.198 38.465 39.000 -0.563 0.000 1.070 65 F HN 0.149 nan 8.300 nan 0.000 0.549 66 A N -0.032 122.754 122.820 -0.057 0.000 1.968 66 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 66 A C 2.249 179.823 177.584 -0.016 0.000 1.169 66 A CA 1.708 53.747 52.037 0.002 0.000 0.638 66 A CB -1.290 17.701 19.000 -0.014 0.000 0.812 66 A HN 0.381 nan 8.150 nan 0.000 0.446 67 T N -3.206 111.297 114.554 -0.084 0.000 2.946 67 T HA 0.150 4.499 4.350 -0.001 0.000 0.271 67 T C 1.689 176.389 174.700 -0.000 0.000 1.104 67 T CA 1.549 63.628 62.100 -0.034 0.000 1.114 67 T CB -0.767 68.085 68.868 -0.027 0.000 0.867 67 T HN 1.755 nan 8.240 nan 0.000 0.513 68 G N 1.139 109.932 108.800 -0.012 0.000 2.189 68 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.267 68 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.267 68 G C 0.659 175.571 174.900 0.020 0.000 0.975 68 G CA 0.567 45.690 45.100 0.037 0.000 0.644 68 G HN 0.628 nan 8.290 nan 0.000 0.537 69 E N -0.655 119.545 120.200 -0.001 0.000 2.482 69 E HA 0.198 4.548 4.350 -0.001 0.000 0.196 69 E C 0.408 176.950 176.600 -0.097 0.000 1.047 69 E CA 0.529 56.961 56.400 0.052 0.000 0.869 69 E CB 0.408 30.237 29.700 0.216 0.000 0.836 69 E HN 0.361 nan 8.360 nan 0.000 0.520 70 V N 1.145 120.942 119.914 -0.194 0.000 2.266 70 V HA 0.244 4.363 4.120 -0.001 0.000 0.271 70 V C -0.311 175.819 176.094 0.060 0.000 1.032 70 V CA -0.366 61.812 62.300 -0.204 0.000 0.806 70 V CB 1.133 32.757 31.823 -0.332 0.000 1.052 70 V HN -0.056 nan 8.190 nan 0.000 0.449 71 S N 2.344 118.091 115.700 0.078 0.000 2.685 71 S HA 1.005 5.475 4.470 -0.001 0.000 0.282 71 S C -0.087 174.459 174.600 -0.091 0.000 1.159 71 S CA 0.259 58.343 58.200 -0.193 0.000 0.833 71 S CB 2.206 65.342 63.200 -0.106 0.000 1.151 71 S HN 1.234 nan 8.310 nan 0.000 0.485 72 G N 1.069 109.671 108.800 -0.331 0.000 2.350 72 G HA2 0.177 4.137 3.960 -0.001 0.000 0.276 72 G HA3 0.177 4.137 3.960 -0.001 0.000 0.276 72 G C -0.231 174.709 174.900 0.067 0.000 1.313 72 G CA -0.286 44.828 45.100 0.024 0.000 0.903 72 G HN 0.606 nan 8.290 nan 0.000 0.490 73 R N -0.658 119.966 120.500 0.206 0.000 2.074 73 R HA 0.231 4.571 4.340 -0.001 0.000 0.218 73 R C 1.229 177.703 176.300 0.291 0.000 1.137 73 R CA 1.762 57.971 56.100 0.181 0.000 0.998 73 R CB -0.215 30.151 30.300 0.110 0.000 0.895 73 R HN 0.767 nan 8.270 nan 0.000 0.442 74 T N -0.908 113.813 114.554 0.279 0.000 2.855 74 T HA 0.580 4.929 4.350 -0.001 0.000 0.281 74 T C -0.552 174.148 174.700 -0.001 0.000 1.007 74 T CA -0.809 61.381 62.100 0.150 0.000 1.009 74 T CB 2.036 70.946 68.868 0.071 0.000 0.983 74 T HN 0.090 nan 8.240 nan 0.000 0.455 75 L N 2.381 123.509 121.223 -0.158 0.000 2.409 75 L HA 0.812 5.151 4.340 -0.001 0.000 0.262 75 L C -1.819 174.925 176.870 -0.209 0.000 0.992 75 L CA -1.049 53.551 54.840 -0.399 0.000 0.817 75 L CB 1.858 43.448 42.059 -0.780 0.000 1.350 75 L HN 0.830 nan 8.230 nan 0.000 0.411 76 I N 2.737 123.195 120.570 -0.187 0.000 2.499 76 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 76 I C -1.365 174.674 176.117 -0.129 0.000 1.048 76 I CA -0.620 60.606 61.300 -0.123 0.000 1.062 76 I CB 1.976 39.928 38.000 -0.081 0.000 1.238 76 I HN 0.529 nan 8.210 nan 0.000 0.426 77 D N 6.805 127.131 120.400 -0.123 0.000 2.249 77 D HA 0.340 4.980 4.640 -0.001 0.000 0.246 77 D C -0.595 175.640 176.300 -0.109 0.000 1.114 77 D CA -0.213 53.708 54.000 -0.131 0.000 0.854 77 D CB 1.111 41.821 40.800 -0.151 0.000 1.132 77 D HN 0.157 nan 8.370 nan 0.000 0.461 78 I N 3.594 124.098 120.570 -0.109 0.000 2.307 78 I HA 0.326 4.495 4.170 -0.001 0.000 0.287 78 I C 1.226 177.283 176.117 -0.100 0.000 1.054 78 I CA -0.317 60.925 61.300 -0.096 0.000 1.218 78 I CB 0.310 38.255 38.000 -0.093 0.000 1.398 78 I HN 0.750 nan 8.210 nan 0.000 0.475 79 G N 4.347 113.090 108.800 -0.096 0.000 2.255 79 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.239 79 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.239 79 G C 0.925 175.773 174.900 -0.087 0.000 1.083 79 G CA 0.323 45.362 45.100 -0.102 0.000 0.826 79 G HN 0.538 nan 8.290 nan 0.000 0.493 80 S N -0.375 115.269 115.700 -0.094 0.000 2.380 80 S HA 0.190 4.659 4.470 -0.001 0.000 0.229 80 S C 2.480 177.046 174.600 -0.057 0.000 1.043 80 S CA 1.875 60.009 58.200 -0.110 0.000 1.038 80 S CB -0.503 62.623 63.200 -0.124 0.000 0.872 80 S HN 2.533 nan 8.310 nan 0.000 0.456 81 G N 1.733 110.510 108.800 -0.040 0.000 2.562 81 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.250 81 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.250 81 G C -2.677 172.264 174.900 0.069 0.000 1.269 81 G CA -0.088 45.024 45.100 0.020 0.000 0.919 81 G HN 0.340 nan 8.290 nan 0.000 0.574 82 P HA 0.265 nan 4.420 nan 0.000 0.236 82 P C 0.162 177.528 177.300 0.110 0.000 1.749 82 P CA 1.031 64.222 63.100 0.151 0.000 0.994 82 P CB -0.127 31.704 31.700 0.220 0.000 1.599 83 T N -3.222 111.296 114.554 -0.060 0.000 2.907 83 T HA 0.471 4.821 4.350 -0.001 0.000 0.292 83 T C 0.761 174.997 174.700 -0.773 0.000 1.043 83 T CA -0.588 61.285 62.100 -0.378 0.000 1.003 83 T CB 1.939 70.672 68.868 -0.224 0.000 1.084 83 T HN -0.152 nan 8.240 nan 0.000 0.483 84 V N -0.409 118.632 119.914 -1.456 0.000 3.539 84 V HA 0.184 4.303 4.120 -0.001 0.000 0.262 84 V C 2.055 177.554 176.094 -0.992 0.000 1.381 84 V CA 0.531 62.108 62.300 -1.205 0.000 1.060 84 V CB -1.756 29.132 31.823 -1.559 0.000 0.842 84 V HN 0.950 nan 8.190 nan 0.000 0.445 85 Y N 3.526 123.131 120.300 -1.157 0.000 2.181 85 Y HA -0.293 4.256 4.550 -0.001 0.000 0.284 85 Y C 2.488 178.229 175.900 -0.265 0.000 1.179 85 Y CA 2.180 59.937 58.100 -0.572 0.000 1.179 85 Y CB -0.972 37.190 38.460 -0.497 0.000 0.973 85 Y HN 0.420 nan 8.280 nan 0.000 0.519 86 Q N 1.256 120.186 119.800 -1.449 0.000 2.364 86 Q HA -0.131 4.208 4.340 -0.001 0.000 0.209 86 Q C 1.560 177.348 176.000 -0.354 0.000 0.977 86 Q CA 1.785 57.092 55.803 -0.827 0.000 0.885 86 Q CB -0.650 27.594 28.738 -0.824 0.000 0.941 86 Q HN 0.742 nan 8.270 nan 0.000 0.464 87 L N -0.069 120.941 121.223 -0.355 0.000 2.616 87 L HA 0.149 4.488 4.340 -0.001 0.000 0.229 87 L C 2.123 178.915 176.870 -0.130 0.000 1.110 87 L CA -0.204 54.513 54.840 -0.204 0.000 0.884 87 L CB -0.047 41.880 42.059 -0.219 0.000 1.115 87 L HN 0.061 nan 8.230 nan 0.000 0.481 88 L N -0.375 120.789 121.223 -0.099 0.000 1.943 88 L HA -0.238 4.101 4.340 -0.001 0.000 0.215 88 L C 2.622 179.487 176.870 -0.010 0.000 1.074 88 L CA 1.755 56.587 54.840 -0.012 0.000 0.759 88 L CB -0.569 41.528 42.059 0.065 0.000 0.888 88 L HN 0.233 nan 8.230 nan 0.000 0.433 89 S N -0.169 115.538 115.700 0.012 0.000 2.419 89 S HA -0.163 4.307 4.470 -0.001 0.000 0.235 89 S C 2.035 176.426 174.600 -0.348 0.000 1.019 89 S CA 1.062 59.249 58.200 -0.021 0.000 0.982 89 S CB -0.355 62.923 63.200 0.131 0.000 0.789 89 S HN 0.508 nan 8.310 nan 0.000 0.490 90 A N 1.288 123.810 122.820 -0.496 0.000 1.897 90 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 90 A C 2.481 179.866 177.584 -0.333 0.000 1.181 90 A CA 1.404 52.845 52.037 -0.994 0.000 0.620 90 A CB -1.404 17.356 19.000 -0.400 0.000 0.821 90 A HN 0.817 nan 8.150 nan 0.000 0.443 91 C N 0.322 119.544 119.300 -0.130 0.000 2.413 91 C HA -0.003 4.456 4.460 -0.001 0.000 0.292 91 C C 2.514 177.497 174.990 -0.011 0.000 1.435 91 C CA 0.840 59.850 59.018 -0.013 0.000 1.791 91 C CB -2.008 25.733 27.740 0.001 0.000 1.784 91 C HN 0.653 nan 8.230 nan 0.000 0.548 92 S N -1.217 114.460 115.700 -0.039 0.000 2.603 92 S HA 0.074 4.544 4.470 -0.001 0.000 0.220 92 S C 1.114 175.497 174.600 -0.361 0.000 0.967 92 S CA 0.407 58.512 58.200 -0.158 0.000 0.920 92 S CB -0.920 62.165 63.200 -0.191 0.000 0.773 92 S HN 0.905 nan 8.310 nan 0.000 0.529 93 H N -0.772 118.144 119.070 -0.258 0.000 3.233 93 H HA 0.368 4.923 4.556 -0.001 0.000 0.263 93 H C -1.090 173.818 175.328 -0.699 0.000 1.168 93 H CA -0.234 55.546 56.048 -0.447 0.000 1.159 93 H CB 0.531 29.958 29.762 -0.558 0.000 1.593 93 H HN 0.392 nan 8.280 nan 0.000 0.580 94 F N 1.223 121.173 119.950 -0.002 0.000 2.579 94 F HA 0.215 4.742 4.527 -0.000 0.000 0.325 94 F C 0.961 176.752 175.800 -0.015 0.000 1.162 94 F CA -0.686 57.315 58.000 0.001 0.000 0.946 94 F CB 1.928 40.928 39.000 -0.001 0.000 1.211 94 F HN -0.103 nan 8.300 nan 0.000 0.447 95 E N 0.323 120.593 120.200 0.116 0.000 2.110 95 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 95 E C 0.108 176.757 176.600 0.082 0.000 0.988 95 E CA 0.940 57.381 56.400 0.067 0.000 0.804 95 E CB 0.240 29.964 29.700 0.039 0.000 0.745 95 E HN 0.335 nan 8.360 nan 0.000 0.458 96 D N 0.348 120.815 120.400 0.112 0.000 2.408 96 D HA 0.276 4.915 4.640 -0.001 0.000 0.243 96 D C -1.121 175.215 176.300 0.060 0.000 1.075 96 D CA -0.395 53.649 54.000 0.073 0.000 0.832 96 D CB 0.914 41.750 40.800 0.060 0.000 1.162 96 D HN -0.055 nan 8.370 nan 0.000 0.515 97 I N 2.916 123.502 120.570 0.027 0.000 2.410 97 I HA 0.167 4.336 4.170 -0.001 0.000 0.286 97 I C -0.091 176.012 176.117 -0.024 0.000 1.009 97 I CA -0.564 60.727 61.300 -0.015 0.000 1.111 97 I CB 2.158 40.151 38.000 -0.012 0.000 1.262 97 I HN 0.133 nan 8.210 nan 0.000 0.443 98 T N 7.215 121.743 114.554 -0.044 0.000 2.767 98 T HA 0.546 4.896 4.350 -0.001 0.000 0.284 98 T C -0.022 174.644 174.700 -0.056 0.000 0.973 98 T CA -0.407 61.670 62.100 -0.039 0.000 0.996 98 T CB 1.222 70.068 68.868 -0.036 0.000 0.927 98 T HN 0.391 nan 8.240 nan 0.000 0.456 99 M N 2.685 122.258 119.600 -0.046 0.000 2.598 99 M HA 0.599 5.078 4.480 -0.001 0.000 0.317 99 M C 0.084 176.355 176.300 -0.048 0.000 1.201 99 M CA -0.687 54.577 55.300 -0.060 0.000 0.971 99 M CB 2.108 34.674 32.600 -0.056 0.000 1.657 99 M HN 0.780 nan 8.290 nan 0.000 0.470 100 T N -1.588 112.932 114.554 -0.057 0.000 2.932 100 T HA 0.713 5.062 4.350 -0.001 0.000 0.318 100 T C -1.498 173.173 174.700 -0.049 0.000 1.265 100 T CA -0.864 61.208 62.100 -0.047 0.000 1.036 100 T CB 2.361 71.199 68.868 -0.050 0.000 1.209 100 T HN 0.690 nan 8.240 nan 0.000 0.484 101 D N -0.321 120.057 120.400 -0.036 0.000 2.665 101 D HA 0.480 5.120 4.640 -0.001 0.000 0.287 101 D C -0.353 175.947 176.300 0.000 0.000 1.266 101 D CA -0.716 53.264 54.000 -0.033 0.000 0.830 101 D CB 1.513 42.287 40.800 -0.043 0.000 1.356 101 D HN 0.410 nan 8.370 nan 0.000 0.437 102 F N 0.795 120.644 119.950 -0.168 0.000 2.317 102 F HA 0.427 4.954 4.527 -0.001 0.000 0.293 102 F C 0.126 175.863 175.800 -0.105 0.000 1.085 102 F CA 0.533 58.442 58.000 -0.152 0.000 1.390 102 F CB 0.246 39.108 39.000 -0.229 0.000 1.077 102 F HN 0.204 nan 8.300 nan 0.000 0.517 103 L N 1.088 122.273 121.223 -0.064 0.000 2.350 103 L HA 0.171 4.510 4.340 -0.001 0.000 0.275 103 L C 1.499 178.335 176.870 -0.057 0.000 1.099 103 L CA -0.077 54.720 54.840 -0.072 0.000 0.808 103 L CB 1.285 43.374 42.059 0.051 0.000 1.149 103 L HN 0.105 nan 8.230 nan 0.000 0.442 104 E N 1.476 121.643 120.200 -0.054 0.000 2.112 104 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 104 E C 1.733 178.352 176.600 0.033 0.000 0.979 104 E CA 1.059 57.447 56.400 -0.021 0.000 0.814 104 E CB 0.292 29.976 29.700 -0.027 0.000 0.762 104 E HN 0.649 nan 8.360 nan 0.000 0.460 105 V N -0.595 119.358 119.914 0.066 0.000 2.568 105 V HA -0.249 3.871 4.120 -0.001 0.000 0.253 105 V C 1.641 177.814 176.094 0.131 0.000 1.072 105 V CA 2.143 64.506 62.300 0.105 0.000 1.084 105 V CB -0.902 31.006 31.823 0.142 0.000 0.676 105 V HN 0.225 nan 8.190 nan 0.000 0.469 106 N N 0.342 119.121 118.700 0.132 0.000 2.220 106 N HA -0.005 4.735 4.740 -0.001 0.000 0.182 106 N C 2.062 177.625 175.510 0.089 0.000 1.023 106 N CA 0.832 53.964 53.050 0.136 0.000 0.856 106 N CB -0.128 38.431 38.487 0.120 0.000 0.997 106 N HN 0.417 nan 8.380 nan 0.000 0.429 107 R N 1.130 121.662 120.500 0.052 0.000 2.139 107 R HA -0.167 4.173 4.340 -0.001 0.000 0.243 107 R C 1.993 178.332 176.300 0.065 0.000 1.145 107 R CA 1.193 57.318 56.100 0.041 0.000 0.976 107 R CB -0.226 30.082 30.300 0.013 0.000 0.866 107 R HN 0.436 nan 8.270 nan 0.000 0.449 108 Q N 0.132 119.976 119.800 0.074 0.000 2.079 108 Q HA -0.180 4.160 4.340 -0.001 0.000 0.200 108 Q C 1.938 178.008 176.000 0.118 0.000 0.974 108 Q CA 1.212 57.066 55.803 0.085 0.000 0.840 108 Q CB 0.052 28.837 28.738 0.077 0.000 0.898 108 Q HN 0.181 nan 8.270 nan 0.000 0.430 109 E N 0.788 121.068 120.200 0.134 0.000 2.077 109 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 109 E C 1.767 178.493 176.600 0.209 0.000 0.989 109 E CA 0.989 57.493 56.400 0.173 0.000 0.800 109 E CB -0.149 29.655 29.700 0.173 0.000 0.746 109 E HN 0.275 nan 8.360 nan 0.000 0.452 110 L N -0.737 120.587 121.223 0.168 0.000 2.083 110 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 110 L C 2.438 179.447 176.870 0.231 0.000 1.083 110 L CA 1.142 56.095 54.840 0.189 0.000 0.752 110 L CB -0.803 41.317 42.059 0.101 0.000 0.899 110 L HN 0.305 nan 8.230 nan 0.000 0.433 111 G N -0.096 108.802 108.800 0.164 0.000 2.442 111 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.219 111 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.219 111 G C 1.758 176.752 174.900 0.157 0.000 1.141 111 G CA 0.351 45.534 45.100 0.138 0.000 0.763 111 G HN 0.277 nan 8.290 nan 0.000 0.554 112 R N -1.150 119.464 120.500 0.190 0.000 2.075 112 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 112 R C 2.285 178.730 176.300 0.243 0.000 1.126 112 R CA 1.190 57.403 56.100 0.188 0.000 0.963 112 R CB -0.455 29.960 30.300 0.193 0.000 0.858 112 R HN 0.545 nan 8.270 nan 0.000 0.435 113 W N 1.691 123.076 121.300 0.141 0.000 2.388 113 W HA -0.048 4.611 4.660 -0.001 0.000 0.294 113 W C 1.704 178.295 176.519 0.119 0.000 1.212 113 W CA 0.994 58.440 57.345 0.168 0.000 1.271 113 W CB -0.190 29.409 29.460 0.231 0.000 1.126 113 W HN -0.067 nan 8.180 nan 0.000 0.535 114 L N 0.130 121.487 121.223 0.223 0.000 2.131 114 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 114 L C 2.238 179.058 176.870 -0.082 0.000 1.092 114 L CA 1.333 56.189 54.840 0.027 0.000 0.759 114 L CB -0.816 41.318 42.059 0.125 0.000 0.903 114 L HN 0.025 nan 8.230 nan 0.000 0.435 115 Q N -0.198 119.588 119.800 -0.024 0.000 2.482 115 Q HA -0.121 4.218 4.340 -0.001 0.000 0.209 115 Q C 0.267 176.224 176.000 -0.072 0.000 0.961 115 Q CA 0.098 55.882 55.803 -0.032 0.000 0.945 115 Q CB 0.205 28.951 28.738 0.013 0.000 1.012 115 Q HN 0.282 nan 8.270 nan 0.000 0.515 116 E N 0.911 121.022 120.200 -0.148 0.000 2.722 116 E HA -0.219 4.130 4.350 -0.001 0.000 0.265 116 E C -1.092 175.477 176.600 -0.051 0.000 1.081 116 E CA 0.060 56.361 56.400 -0.165 0.000 0.781 116 E CB -0.498 29.107 29.700 -0.158 0.000 1.372 116 E HN 0.458 nan 8.360 nan 0.000 0.423 117 E N -0.615 119.584 120.200 -0.001 0.000 2.415 117 E HA -0.004 4.345 4.350 -0.001 0.000 0.262 117 E C -1.639 174.994 176.600 0.055 0.000 1.038 117 E CA -0.975 55.446 56.400 0.035 0.000 0.921 117 E CB 0.443 30.179 29.700 0.060 0.000 0.950 117 E HN 0.120 nan 8.360 nan 0.000 0.438 118 P HA -0.058 nan 4.420 nan 0.000 0.220 118 P C 1.336 178.675 177.300 0.065 0.000 1.152 118 P CA 0.859 63.990 63.100 0.051 0.000 0.812 118 P CB 0.149 31.871 31.700 0.036 0.000 0.792 119 G N 0.396 109.239 108.800 0.072 0.000 2.450 119 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.220 119 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.220 119 G C 0.914 175.888 174.900 0.124 0.000 1.130 119 G CA 0.699 45.850 45.100 0.084 0.000 0.760 119 G HN 0.465 nan 8.290 nan 0.000 0.557 120 A N -0.294 122.626 122.820 0.166 0.000 2.325 120 A HA 0.399 4.718 4.320 -0.001 0.000 0.283 120 A C -0.113 177.634 177.584 0.271 0.000 1.211 120 A CA 0.012 52.210 52.037 0.269 0.000 0.850 120 A CB -0.101 19.117 19.000 0.363 0.000 1.122 120 A HN 0.424 nan 8.150 nan 0.000 0.515 121 F N -0.181 119.882 119.950 0.189 0.000 2.422 121 F HA 0.471 4.998 4.527 -0.001 0.000 0.333 121 F C 0.212 176.004 175.800 -0.014 0.000 1.095 121 F CA -0.954 57.031 58.000 -0.025 0.000 1.038 121 F CB 1.029 39.915 39.000 -0.190 0.000 1.156 121 F HN 0.571 nan 8.300 nan 0.000 0.483 122 N N 4.809 123.073 118.700 -0.725 0.000 2.406 122 N HA 0.080 4.820 4.740 -0.001 0.000 0.251 122 N C -0.604 174.585 175.510 -0.535 0.000 1.069 122 N CA -0.158 52.639 53.050 -0.422 0.000 0.947 122 N CB 0.246 38.497 38.487 -0.393 0.000 1.111 122 N HN 0.716 nan 8.380 nan 0.000 0.497 123 W N 1.819 123.153 121.300 0.057 0.000 3.220 123 W HA 0.118 4.778 4.660 -0.001 0.000 0.328 123 W C 2.090 178.643 176.519 0.057 0.000 1.205 123 W CA -0.141 57.267 57.345 0.104 0.000 1.773 123 W CB 0.098 29.593 29.460 0.059 0.000 1.086 123 W HN 0.677 nan 8.180 nan 0.000 0.622 124 S N 0.218 115.917 115.700 -0.001 0.000 2.387 124 S HA -0.292 4.177 4.470 -0.001 0.000 0.230 124 S C 1.855 176.237 174.600 -0.363 0.000 1.035 124 S CA 1.282 59.199 58.200 -0.472 0.000 1.014 124 S CB -0.419 62.169 63.200 -1.020 0.000 0.836 124 S HN 0.102 nan 8.310 nan 0.000 0.466 125 M N 0.212 119.723 119.600 -0.148 0.000 2.159 125 M HA -0.020 4.460 4.480 -0.001 0.000 0.263 125 M C 2.029 178.311 176.300 -0.029 0.000 1.063 125 M CA 1.418 56.651 55.300 -0.111 0.000 1.110 125 M CB -1.487 31.046 32.600 -0.113 0.000 1.374 125 M HN 0.379 nan 8.290 nan 0.000 0.411 126 Y N 0.791 121.150 120.300 0.098 0.000 2.184 126 Y HA -0.125 4.424 4.550 -0.001 0.000 0.290 126 Y C 2.832 178.837 175.900 0.175 0.000 1.129 126 Y CA 1.699 59.913 58.100 0.192 0.000 1.144 126 Y CB -1.041 37.629 38.460 0.351 0.000 0.995 126 Y HN 0.268 nan 8.280 nan 0.000 0.513 127 S N 0.115 116.005 115.700 0.316 0.000 2.365 127 S HA -0.302 4.168 4.470 -0.001 0.000 0.225 127 S C 1.848 176.587 174.600 0.232 0.000 1.039 127 S CA 1.672 60.039 58.200 0.279 0.000 1.033 127 S CB -0.620 62.800 63.200 0.366 0.000 0.887 127 S HN 0.514 nan 8.310 nan 0.000 0.447 128 Q N 0.475 120.328 119.800 0.088 0.000 1.985 128 Q HA -0.223 4.116 4.340 -0.001 0.000 0.207 128 Q C 2.196 178.266 176.000 0.117 0.000 0.996 128 Q CA 1.983 57.846 55.803 0.101 0.000 0.851 128 Q CB -0.405 28.296 28.738 -0.062 0.000 0.921 128 Q HN 0.645 nan 8.270 nan 0.000 0.418 129 H N -0.072 119.005 119.070 0.010 0.000 2.390 129 H HA -0.180 4.376 4.556 -0.001 0.000 0.298 129 H C 1.887 177.240 175.328 0.041 0.000 1.106 129 H CA 1.671 57.719 56.048 0.000 0.000 1.297 129 H CB -0.093 29.626 29.762 -0.072 0.000 1.375 129 H HN 0.364 nan 8.280 nan 0.000 0.509 130 A N -0.384 122.550 122.820 0.190 0.000 1.865 130 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 130 A C 2.723 180.355 177.584 0.079 0.000 1.191 130 A CA 1.646 53.767 52.037 0.141 0.000 0.623 130 A CB -1.271 17.827 19.000 0.163 0.000 0.826 130 A HN 0.642 nan 8.150 nan 0.000 0.444 131 C N -1.346 118.013 119.300 0.098 0.000 2.413 131 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 131 C C 2.554 177.557 174.990 0.022 0.000 1.265 131 C CA 1.175 60.240 59.018 0.079 0.000 1.752 131 C CB -1.459 26.360 27.740 0.132 0.000 1.998 131 C HN 0.688 nan 8.230 nan 0.000 0.489 132 L N 1.902 123.109 121.223 -0.026 0.000 2.046 132 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 132 L C 2.130 178.937 176.870 -0.105 0.000 1.077 132 L CA 2.040 56.821 54.840 -0.099 0.000 0.747 132 L CB -0.627 41.294 42.059 -0.230 0.000 0.896 132 L HN 0.531 nan 8.230 nan 0.000 0.432 133 I N -4.775 115.735 120.570 -0.099 0.000 3.427 133 I HA 0.038 4.207 4.170 -0.001 0.000 0.288 133 I C 1.796 177.900 176.117 -0.022 0.000 1.249 133 I CA 0.501 61.764 61.300 -0.062 0.000 1.421 133 I CB -0.526 37.447 38.000 -0.045 0.000 1.086 133 I HN 0.206 nan 8.210 nan 0.000 0.448 134 E N 2.117 122.317 120.200 -0.001 0.000 2.204 134 E HA -0.004 4.346 4.350 -0.001 0.000 0.194 134 E C 1.360 177.962 176.600 0.005 0.000 0.989 134 E CA 0.780 57.189 56.400 0.015 0.000 0.824 134 E CB -0.162 29.558 29.700 0.034 0.000 0.756 134 E HN 0.749 nan 8.360 nan 0.000 0.477 135 G N 1.605 110.402 108.800 -0.005 0.000 2.323 135 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.292 135 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.292 135 G C 0.482 175.380 174.900 -0.003 0.000 1.040 135 G CA 0.492 45.587 45.100 -0.008 0.000 0.942 135 G HN 0.044 nan 8.290 nan 0.000 0.506 136 K N -0.233 120.167 120.400 -0.000 0.000 2.438 136 K HA 0.360 4.680 4.320 -0.001 0.000 0.205 136 K C 1.659 178.257 176.600 -0.003 0.000 1.033 136 K CA 0.131 56.415 56.287 -0.004 0.000 1.089 136 K CB 0.431 32.927 32.500 -0.006 0.000 0.857 136 K HN 1.385 nan 8.250 nan 0.000 0.522 137 G N 2.410 111.211 108.800 0.001 0.000 2.321 137 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.287 137 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.287 137 G C 0.085 174.989 174.900 0.007 0.000 1.018 137 G CA 0.917 46.019 45.100 0.004 0.000 0.855 137 G HN 0.476 nan 8.290 nan 0.000 0.507 138 E N -0.450 119.759 120.200 0.014 0.000 2.390 138 E HA 0.407 4.756 4.350 -0.001 0.000 0.261 138 E C 1.234 177.854 176.600 0.033 0.000 1.076 138 E CA -0.240 56.169 56.400 0.016 0.000 0.905 138 E CB 0.387 30.102 29.700 0.024 0.000 0.984 138 E HN 0.700 nan 8.360 nan 0.000 0.427 139 C N 4.277 123.580 119.300 0.004 0.000 2.365 139 C HA 0.445 4.904 4.460 -0.001 0.000 0.349 139 C C 1.606 176.606 174.990 0.017 0.000 1.191 139 C CA -0.790 58.219 59.018 -0.014 0.000 2.114 139 C CB -0.121 27.547 27.740 -0.120 0.000 2.367 139 C HN 1.082 nan 8.230 nan 0.000 0.530 140 W N 1.176 122.506 121.300 0.049 0.000 2.465 140 W HA -0.014 4.646 4.660 -0.001 0.000 0.268 140 W C 1.231 177.801 176.519 0.084 0.000 1.242 140 W CA 1.022 58.414 57.345 0.079 0.000 1.248 140 W CB -0.895 28.627 29.460 0.102 0.000 1.118 140 W HN 0.763 nan 8.180 nan 0.000 0.587 141 Q N 1.301 120.747 119.800 -0.591 0.000 2.224 141 Q HA -0.137 4.203 4.340 -0.001 0.000 0.203 141 Q C 1.578 177.494 176.000 -0.140 0.000 0.970 141 Q CA 2.112 57.618 55.803 -0.494 0.000 0.865 141 Q CB -0.441 27.872 28.738 -0.710 0.000 0.922 141 Q HN 0.154 nan 8.270 nan 0.000 0.445 142 D N -0.286 120.050 120.400 -0.106 0.000 2.162 142 D HA -0.105 4.534 4.640 -0.001 0.000 0.203 142 D C 1.600 177.915 176.300 0.026 0.000 0.967 142 D CA 0.814 54.787 54.000 -0.046 0.000 0.840 142 D CB 0.016 40.786 40.800 -0.050 0.000 0.972 142 D HN -0.041 nan 8.370 nan 0.000 0.482 143 K N 1.355 121.808 120.400 0.089 0.000 2.026 143 K HA -0.090 4.229 4.320 -0.001 0.000 0.208 143 K C 1.683 178.396 176.600 0.188 0.000 1.048 143 K CA 1.314 57.686 56.287 0.141 0.000 0.929 143 K CB -0.208 32.415 32.500 0.204 0.000 0.713 143 K HN 0.140 nan 8.250 nan 0.000 0.439 144 E N -0.461 119.897 120.200 0.263 0.000 2.204 144 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 144 E C 2.080 178.758 176.600 0.131 0.000 0.989 144 E CA 0.598 57.185 56.400 0.311 0.000 0.824 144 E CB -0.011 29.951 29.700 0.436 0.000 0.756 144 E HN 0.229 nan 8.360 nan 0.000 0.477 145 R N 0.836 121.370 120.500 0.056 0.000 2.161 145 R HA -0.060 4.280 4.340 -0.001 0.000 0.213 145 R C 2.214 178.522 176.300 0.013 0.000 1.055 145 R CA 0.688 56.783 56.100 -0.007 0.000 0.996 145 R CB 0.146 30.424 30.300 -0.036 0.000 0.901 145 R HN 0.120 nan 8.270 nan 0.000 0.456 146 Q N 0.287 120.110 119.800 0.038 0.000 2.123 146 Q HA -0.136 4.204 4.340 -0.001 0.000 0.199 146 Q C 1.924 177.959 176.000 0.058 0.000 0.966 146 Q CA 0.864 56.686 55.803 0.031 0.000 0.845 146 Q CB 0.123 28.873 28.738 0.019 0.000 0.907 146 Q HN 0.230 nan 8.270 nan 0.000 0.439 147 L N 1.132 122.421 121.223 0.111 0.000 1.961 147 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 147 L C 2.194 179.157 176.870 0.155 0.000 1.072 147 L CA 1.855 56.787 54.840 0.155 0.000 0.749 147 L CB -0.496 41.735 42.059 0.287 0.000 0.889 147 L HN 0.107 nan 8.230 nan 0.000 0.432 148 R N -0.488 120.102 120.500 0.150 0.000 2.185 148 R HA -0.206 4.133 4.340 -0.001 0.000 0.247 148 R C 2.051 178.375 176.300 0.040 0.000 1.159 148 R CA 1.176 57.318 56.100 0.070 0.000 0.988 148 R CB -0.737 29.503 30.300 -0.100 0.000 0.871 148 R HN 0.566 nan 8.270 nan 0.000 0.458 149 A N 1.358 124.196 122.820 0.031 0.000 1.855 149 A HA -0.080 4.239 4.320 -0.001 0.000 0.213 149 A C 1.910 179.510 177.584 0.026 0.000 1.195 149 A CA 0.757 52.804 52.037 0.017 0.000 0.610 149 A CB -0.150 18.854 19.000 0.006 0.000 0.837 149 A HN 0.196 nan 8.150 nan 0.000 0.444 150 R N -0.445 120.076 120.500 0.035 0.000 2.323 150 R HA 0.137 4.476 4.340 -0.001 0.000 0.198 150 R C -0.463 175.861 176.300 0.039 0.000 0.988 150 R CA -0.020 56.103 56.100 0.037 0.000 1.041 150 R CB -0.143 30.183 30.300 0.042 0.000 0.926 150 R HN 0.265 nan 8.270 nan 0.000 0.476 151 V N 2.736 122.678 119.914 0.046 0.000 2.389 151 V HA 0.054 4.173 4.120 -0.001 0.000 0.264 151 V C 0.783 176.897 176.094 0.034 0.000 1.049 151 V CA 0.226 62.551 62.300 0.041 0.000 0.932 151 V CB 1.224 33.087 31.823 0.068 0.000 1.011 151 V HN 0.138 nan 8.190 nan 0.000 0.475 152 K N 5.342 125.755 120.400 0.022 0.000 2.358 152 K HA 0.257 4.576 4.320 -0.001 0.000 0.197 152 K C 0.428 177.037 176.600 0.015 0.000 1.025 152 K CA 0.049 56.347 56.287 0.019 0.000 1.104 152 K CB 0.443 32.953 32.500 0.017 0.000 0.855 152 K HN 0.828 nan 8.250 nan 0.000 0.531 153 R N -1.936 118.572 120.500 0.013 0.000 2.833 153 R HA 0.289 4.628 4.340 -0.001 0.000 0.259 153 R C -1.600 174.703 176.300 0.005 0.000 1.047 153 R CA -0.703 55.403 56.100 0.009 0.000 0.916 153 R CB 0.599 30.901 30.300 0.003 0.000 1.259 153 R HN -0.212 nan 8.270 nan 0.000 0.482 154 V N 3.643 123.561 119.914 0.006 0.000 2.325 154 V HA 0.407 4.526 4.120 -0.001 0.000 0.280 154 V C -0.248 175.841 176.094 -0.007 0.000 1.016 154 V CA -0.570 61.731 62.300 0.001 0.000 0.818 154 V CB 1.188 33.020 31.823 0.016 0.000 1.019 154 V HN 0.523 nan 8.190 nan 0.000 0.434 155 L N 6.480 127.693 121.223 -0.017 0.000 2.334 155 L HA 0.640 4.980 4.340 -0.001 0.000 0.272 155 L C -2.440 174.413 176.870 -0.029 0.000 1.020 155 L CA -2.046 52.781 54.840 -0.021 0.000 0.812 155 L CB 2.356 44.403 42.059 -0.021 0.000 1.264 155 L HN 0.364 nan 8.230 nan 0.000 0.439 156 P HA 0.426 nan 4.420 nan 0.000 0.277 156 P C -1.081 176.203 177.300 -0.027 0.000 1.240 156 P CA -0.272 62.797 63.100 -0.052 0.000 0.798 156 P CB 1.343 32.994 31.700 -0.081 0.000 0.979 157 I N 0.754 121.327 120.570 0.005 0.000 2.841 157 I HA 0.436 4.606 4.170 -0.001 0.000 0.298 157 I C -1.925 174.269 176.117 0.129 0.000 1.304 157 I CA -0.630 60.688 61.300 0.031 0.000 1.019 157 I CB 2.484 40.481 38.000 -0.006 0.000 1.282 157 I HN 0.171 nan 8.210 nan 0.000 0.432 158 D N 5.323 125.767 120.400 0.073 0.000 2.575 158 D HA 0.241 4.881 4.640 -0.001 0.000 0.250 158 D C 0.472 176.723 176.300 -0.081 0.000 1.279 158 D CA -0.345 53.686 54.000 0.052 0.000 0.925 158 D CB 2.184 43.076 40.800 0.154 0.000 1.261 158 D HN 0.355 nan 8.370 nan 0.000 0.567 159 V N 1.821 121.602 119.914 -0.221 0.000 3.510 159 V HA 0.039 4.159 4.120 -0.001 0.000 0.270 159 V C 1.153 177.207 176.094 -0.065 0.000 1.201 159 V CA 1.130 63.328 62.300 -0.170 0.000 1.166 159 V CB -1.006 30.680 31.823 -0.229 0.000 0.825 159 V HN 0.503 nan 8.190 nan 0.000 0.484 160 H N -0.827 118.246 119.070 0.004 0.000 2.497 160 H HA 0.218 4.774 4.556 -0.001 0.000 0.282 160 H C 0.785 175.979 175.328 -0.224 0.000 1.003 160 H CA 0.043 56.097 56.048 0.010 0.000 1.307 160 H CB 0.270 30.031 29.762 -0.003 0.000 1.437 160 H HN 0.395 nan 8.280 nan 0.000 0.544 161 Q N 1.218 120.947 119.800 -0.117 0.000 2.364 161 Q HA 0.019 4.359 4.340 -0.001 0.000 0.267 161 Q C -1.776 173.932 176.000 -0.486 0.000 0.999 161 Q CA -1.875 53.798 55.803 -0.218 0.000 0.886 161 Q CB 0.569 29.254 28.738 -0.088 0.000 1.243 161 Q HN 0.231 nan 8.270 nan 0.000 0.415 162 P HA -0.107 nan 4.420 nan 0.000 0.228 162 P C -0.404 176.822 177.300 -0.123 0.000 1.151 162 P CA 1.227 64.113 63.100 -0.356 0.000 0.770 162 P CB 0.464 32.079 31.700 -0.142 0.000 0.786 163 Q N -0.841 118.894 119.800 -0.107 0.000 2.490 163 Q HA 0.213 4.553 4.340 -0.001 0.000 0.255 163 Q C -2.226 173.746 176.000 -0.047 0.000 0.997 163 Q CA -1.706 54.070 55.803 -0.046 0.000 0.709 163 Q CB 1.670 30.389 28.738 -0.031 0.000 1.255 163 Q HN 0.050 nan 8.270 nan 0.000 0.486 164 P HA -0.020 nan 4.420 nan 0.000 0.245 164 P C 0.410 177.699 177.300 -0.019 0.000 1.212 164 P CA 0.684 63.764 63.100 -0.033 0.000 0.774 164 P CB 0.383 32.072 31.700 -0.019 0.000 0.999 165 L N -2.298 118.915 121.223 -0.018 0.000 2.693 165 L HA 0.381 4.720 4.340 -0.001 0.000 0.235 165 L C 0.994 177.855 176.870 -0.014 0.000 1.127 165 L CA -0.021 54.810 54.840 -0.015 0.000 0.914 165 L CB -0.373 41.677 42.059 -0.015 0.000 1.193 165 L HN 0.070 nan 8.230 nan 0.000 0.502 166 G N 0.502 109.293 108.800 -0.015 0.000 2.795 166 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.664 166 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.664 166 G C -0.409 174.483 174.900 -0.013 0.000 1.381 166 G CA -0.484 44.607 45.100 -0.014 0.000 0.853 166 G HN 0.338 nan 8.290 nan 0.000 0.545 167 A N -0.528 122.286 122.820 -0.011 0.000 2.304 167 A HA 0.864 5.183 4.320 -0.001 0.000 0.301 167 A C 1.803 179.383 177.584 -0.007 0.000 1.132 167 A CA 1.304 53.335 52.037 -0.009 0.000 0.819 167 A CB 0.668 19.663 19.000 -0.008 0.000 1.094 167 A HN 2.931 nan 8.150 nan 0.000 0.492 168 G N 1.172 109.968 108.800 -0.006 0.000 2.258 168 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.274 168 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.274 168 G C 0.592 175.489 174.900 -0.005 0.000 1.021 168 G CA 0.970 46.068 45.100 -0.005 0.000 0.798 168 G HN 2.114 nan 8.290 nan 0.000 0.507 169 S N -0.464 115.233 115.700 -0.006 0.000 2.584 169 S HA 0.500 4.969 4.470 -0.001 0.000 0.270 169 S C -0.149 174.448 174.600 -0.005 0.000 1.346 169 S CA -0.243 57.952 58.200 -0.007 0.000 1.018 169 S CB 1.437 64.631 63.200 -0.010 0.000 0.899 169 S HN 0.065 nan 8.310 nan 0.000 0.542 170 P HA 0.087 nan 4.420 nan 0.000 0.214 170 P C 0.416 177.715 177.300 -0.002 0.000 1.162 170 P CA 1.307 64.405 63.100 -0.003 0.000 0.879 170 P CB -0.570 31.128 31.700 -0.004 0.000 0.786 171 A N 1.387 124.204 122.820 -0.005 0.000 2.581 171 A HA 0.049 4.368 4.320 -0.001 0.000 0.257 171 A C -1.966 175.618 177.584 -0.001 0.000 1.022 171 A CA -0.421 51.612 52.037 -0.006 0.000 0.812 171 A CB -1.406 17.586 19.000 -0.012 0.000 0.918 171 A HN 0.156 nan 8.150 nan 0.000 0.516 172 P HA 0.261 nan 4.420 nan 0.000 0.265 172 P C -0.743 176.563 177.300 0.010 0.000 1.222 172 P CA 0.480 63.586 63.100 0.010 0.000 0.767 172 P CB 0.288 31.998 31.700 0.017 0.000 0.801 173 L N 5.933 127.161 121.223 0.008 0.000 2.334 173 L HA 0.613 4.952 4.340 -0.001 0.000 0.273 173 L C -1.616 175.261 176.870 0.012 0.000 1.013 173 L CA -1.973 52.872 54.840 0.008 0.000 0.816 173 L CB 1.370 43.431 42.059 0.004 0.000 1.278 173 L HN 0.280 nan 8.230 nan 0.000 0.431 174 P HA 0.409 nan 4.420 nan 0.000 0.288 174 P C -0.933 176.383 177.300 0.025 0.000 1.267 174 P CA -0.465 62.644 63.100 0.016 0.000 0.815 174 P CB 1.681 33.389 31.700 0.014 0.000 0.989 175 A N 1.964 124.795 122.820 0.019 0.000 2.366 175 A HA 0.127 4.447 4.320 -0.001 0.000 0.249 175 A C 1.014 178.628 177.584 0.051 0.000 1.084 175 A CA -0.247 51.803 52.037 0.021 0.000 0.794 175 A CB -0.035 18.956 19.000 -0.015 0.000 1.034 175 A HN 0.596 nan 8.150 nan 0.000 0.491 176 D N -0.021 120.435 120.400 0.094 0.000 2.323 176 D HA 0.298 4.937 4.640 -0.001 0.000 0.209 176 D C 0.607 177.022 176.300 0.192 0.000 0.973 176 D CA 1.661 55.770 54.000 0.181 0.000 0.874 176 D CB 0.286 41.276 40.800 0.317 0.000 0.930 176 D HN 0.702 nan 8.370 nan 0.000 0.521 177 A N -0.136 122.701 122.820 0.029 0.000 2.599 177 A HA 0.678 4.997 4.320 -0.001 0.000 0.290 177 A C -1.664 175.859 177.584 -0.102 0.000 1.101 177 A CA -0.620 51.418 52.037 0.001 0.000 0.674 177 A CB 1.098 20.103 19.000 0.007 0.000 1.277 177 A HN 0.031 nan 8.150 nan 0.000 0.419 178 L N 0.266 121.457 121.223 -0.052 0.000 2.388 178 L HA 0.756 5.096 4.340 -0.001 0.000 0.264 178 L C -1.102 175.708 176.870 -0.099 0.000 0.998 178 L CA -1.101 53.689 54.840 -0.084 0.000 0.817 178 L CB 2.168 44.200 42.059 -0.045 0.000 1.338 178 L HN 0.462 nan 8.230 nan 0.000 0.414 179 V N 1.084 120.925 119.914 -0.121 0.000 2.588 179 V HA 0.646 4.766 4.120 -0.001 0.000 0.304 179 V C -0.521 175.489 176.094 -0.140 0.000 1.042 179 V CA -0.397 61.826 62.300 -0.127 0.000 0.877 179 V CB 1.974 33.722 31.823 -0.125 0.000 0.996 179 V HN 0.779 nan 8.190 nan 0.000 0.425 180 S N 3.398 119.005 115.700 -0.154 0.000 2.603 180 S HA 0.843 5.313 4.470 -0.001 0.000 0.274 180 S C -0.959 173.527 174.600 -0.190 0.000 1.168 180 S CA 0.106 58.216 58.200 -0.151 0.000 0.963 180 S CB 1.526 64.651 63.200 -0.126 0.000 1.078 180 S HN 1.386 nan 8.310 nan 0.000 0.477 181 A N 3.166 125.881 122.820 -0.176 0.000 2.359 181 A HA 0.807 5.126 4.320 -0.001 0.000 0.303 181 A C -0.102 177.430 177.584 -0.088 0.000 1.066 181 A CA -0.600 51.261 52.037 -0.294 0.000 0.730 181 A CB -0.094 18.762 19.000 -0.240 0.000 1.211 181 A HN 1.552 nan 8.150 nan 0.000 0.439 182 F N 0.243 120.206 119.950 0.021 0.000 3.057 182 F HA -0.321 4.206 4.527 -0.001 0.000 0.287 182 F C 1.553 177.385 175.800 0.053 0.000 0.834 182 F CA 0.670 58.708 58.000 0.063 0.000 1.147 182 F CB -1.623 37.444 39.000 0.112 0.000 1.245 182 F HN 0.721 nan 8.300 nan 0.000 0.509 183 C N 0.238 119.621 119.300 0.139 0.000 2.810 183 C HA 0.135 4.595 4.460 -0.001 0.000 0.283 183 C C 2.550 177.586 174.990 0.077 0.000 1.408 183 C CA 0.930 59.978 59.018 0.049 0.000 1.727 183 C CB -1.011 26.702 27.740 -0.045 0.000 2.089 183 C HN 0.502 nan 8.230 nan 0.000 0.608 184 L N 2.066 123.326 121.223 0.062 0.000 2.079 184 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 184 L C 2.179 179.261 176.870 0.352 0.000 1.081 184 L CA 2.306 57.183 54.840 0.061 0.000 0.752 184 L CB -0.941 40.992 42.059 -0.210 0.000 0.896 184 L HN 0.624 nan 8.230 nan 0.000 0.433 185 D N -0.082 120.607 120.400 0.482 0.000 2.371 185 D HA -0.086 4.554 4.640 -0.001 0.000 0.221 185 D C 1.562 178.090 176.300 0.381 0.000 0.986 185 D CA 1.031 55.335 54.000 0.506 0.000 0.899 185 D CB 0.287 41.398 40.800 0.519 0.000 0.902 185 D HN 0.326 nan 8.370 nan 0.000 0.530 186 A N 0.542 123.573 122.820 0.351 0.000 2.382 186 A HA 0.287 4.606 4.320 -0.001 0.000 0.228 186 A C 1.750 179.571 177.584 0.393 0.000 1.217 186 A CA 0.247 52.527 52.037 0.404 0.000 0.923 186 A CB 0.408 19.685 19.000 0.462 0.000 0.979 186 A HN 0.218 nan 8.150 nan 0.000 0.515 187 V N -3.866 116.214 119.914 0.276 0.000 3.432 187 V HA 0.341 4.460 4.120 -0.001 0.000 0.298 187 V C 0.175 176.454 176.094 0.309 0.000 1.464 187 V CA 0.113 62.560 62.300 0.246 0.000 1.046 187 V CB 0.024 31.833 31.823 -0.023 0.000 0.887 187 V HN 0.113 nan 8.190 nan 0.000 0.441 188 S N 3.160 119.049 115.700 0.316 0.000 2.475 188 S HA 0.538 5.008 4.470 -0.001 0.000 0.281 188 S C -1.816 172.910 174.600 0.210 0.000 1.198 188 S CA -0.536 57.855 58.200 0.318 0.000 1.063 188 S CB 1.691 65.132 63.200 0.402 0.000 0.972 188 S HN 0.388 nan 8.310 nan 0.000 0.486 189 P HA 0.120 nan 4.420 nan 0.000 0.230 189 P C -0.402 176.941 177.300 0.072 0.000 1.168 189 P CA 0.599 63.748 63.100 0.082 0.000 0.793 189 P CB 0.041 31.760 31.700 0.032 0.000 0.851 190 D N -2.881 117.569 120.400 0.084 0.000 2.599 190 D HA 0.092 4.732 4.640 -0.001 0.000 0.252 190 D C 0.447 176.802 176.300 0.092 0.000 1.232 190 D CA -0.859 53.180 54.000 0.064 0.000 0.819 190 D CB 0.110 40.933 40.800 0.038 0.000 1.401 190 D HN -0.279 nan 8.370 nan 0.000 0.429 191 L N 0.694 121.944 121.223 0.045 0.000 2.187 191 L HA 0.058 4.398 4.340 -0.001 0.000 0.213 191 L C 1.866 178.808 176.870 0.120 0.000 1.100 191 L CA 2.531 57.395 54.840 0.040 0.000 0.765 191 L CB -0.864 41.180 42.059 -0.026 0.000 0.904 191 L HN 0.669 nan 8.230 nan 0.000 0.437 192 A N -2.196 120.679 122.820 0.091 0.000 1.975 192 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 192 A C 2.441 180.084 177.584 0.099 0.000 1.170 192 A CA 1.192 53.278 52.037 0.081 0.000 0.656 192 A CB -0.682 18.345 19.000 0.046 0.000 0.821 192 A HN 0.457 nan 8.150 nan 0.000 0.449 193 S N -1.244 114.524 115.700 0.113 0.000 2.368 193 S HA -0.132 4.338 4.470 -0.001 0.000 0.224 193 S C 1.739 176.453 174.600 0.190 0.000 1.029 193 S CA 1.401 59.672 58.200 0.119 0.000 0.988 193 S CB -0.556 62.687 63.200 0.072 0.000 0.838 193 S HN 0.529 nan 8.310 nan 0.000 0.462 194 F N 2.451 122.444 119.950 0.071 0.000 2.043 194 F HA -0.237 4.289 4.527 -0.001 0.000 0.297 194 F C 2.543 178.355 175.800 0.021 0.000 1.118 194 F CA 2.595 60.633 58.000 0.062 0.000 1.202 194 F CB -0.940 38.086 39.000 0.044 0.000 0.965 194 F HN 0.291 nan 8.300 nan 0.000 0.482 195 Q N 0.634 120.580 119.800 0.243 0.000 2.077 195 Q HA -0.227 4.112 4.340 -0.001 0.000 0.206 195 Q C 2.301 178.253 176.000 -0.080 0.000 0.989 195 Q CA 2.164 58.021 55.803 0.090 0.000 0.853 195 Q CB -0.358 28.443 28.738 0.104 0.000 0.907 195 Q HN 0.429 nan 8.270 nan 0.000 0.418 196 R N -0.547 119.903 120.500 -0.083 0.000 2.066 196 R HA -0.039 4.301 4.340 -0.001 0.000 0.232 196 R C 2.344 178.302 176.300 -0.569 0.000 1.131 196 R CA 1.077 57.021 56.100 -0.260 0.000 0.955 196 R CB -0.634 29.620 30.300 -0.077 0.000 0.851 196 R HN 0.386 nan 8.270 nan 0.000 0.432 197 A N 1.597 124.291 122.820 -0.209 0.000 1.892 197 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 197 A C 2.098 179.546 177.584 -0.226 0.000 1.188 197 A CA 1.429 53.410 52.037 -0.094 0.000 0.631 197 A CB -0.645 18.331 19.000 -0.040 0.000 0.822 197 A HN 0.255 nan 8.150 nan 0.000 0.447 198 L N 0.265 121.305 121.223 -0.305 0.000 2.042 198 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 198 L C 1.678 178.467 176.870 -0.135 0.000 1.076 198 L CA 2.564 57.261 54.840 -0.240 0.000 0.749 198 L CB -0.863 41.032 42.059 -0.273 0.000 0.893 198 L HN 0.394 nan 8.230 nan 0.000 0.432 199 D N -1.194 119.078 120.400 -0.213 0.000 2.117 199 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 199 D C 1.965 178.194 176.300 -0.118 0.000 0.987 199 D CA 1.826 55.719 54.000 -0.180 0.000 0.829 199 D CB -0.231 40.433 40.800 -0.226 0.000 0.961 199 D HN 0.611 nan 8.370 nan 0.000 0.460 200 H N 0.725 119.783 119.070 -0.021 0.000 2.353 200 H HA -0.048 4.507 4.556 -0.001 0.000 0.300 200 H C 2.394 177.707 175.328 -0.026 0.000 1.090 200 H CA 1.105 57.141 56.048 -0.021 0.000 1.327 200 H CB -0.103 29.648 29.762 -0.019 0.000 1.383 200 H HN 0.261 nan 8.280 nan 0.000 0.508 201 I N -1.193 119.420 120.570 0.073 0.000 2.617 201 I HA -0.085 4.084 4.170 -0.001 0.000 0.256 201 I C 1.458 177.599 176.117 0.040 0.000 1.167 201 I CA 1.203 62.522 61.300 0.032 0.000 1.469 201 I CB -0.249 37.745 38.000 -0.011 0.000 1.098 201 I HN 0.011 nan 8.210 nan 0.000 0.436 202 T N 1.367 115.951 114.554 0.049 0.000 2.977 202 T HA -0.119 4.230 4.350 -0.001 0.000 0.271 202 T C 1.911 176.610 174.700 -0.002 0.000 1.105 202 T CA 1.930 64.061 62.100 0.051 0.000 1.116 202 T CB -0.584 68.285 68.868 0.002 0.000 0.878 202 T HN 0.710 nan 8.240 nan 0.000 0.509 203 T N 0.369 114.930 114.554 0.011 0.000 3.035 203 T HA 0.117 4.467 4.350 -0.001 0.000 0.268 203 T C 1.733 176.436 174.700 0.004 0.000 1.109 203 T CA 0.472 62.575 62.100 0.004 0.000 1.119 203 T CB -0.501 68.382 68.868 0.024 0.000 0.900 203 T HN 0.373 nan 8.240 nan 0.000 0.503 204 L N -0.360 120.870 121.223 0.012 0.000 2.509 204 L HA 0.407 4.747 4.340 -0.001 0.000 0.222 204 L C 0.628 177.505 176.870 0.010 0.000 1.123 204 L CA -0.228 54.616 54.840 0.007 0.000 0.856 204 L CB -0.159 41.902 42.059 0.003 0.000 0.985 204 L HN 0.260 nan 8.230 nan 0.000 0.456 205 L N 1.581 122.814 121.223 0.017 0.000 2.289 205 L HA 0.328 4.668 4.340 -0.001 0.000 0.285 205 L C 0.562 177.437 176.870 0.008 0.000 1.049 205 L CA -0.468 54.389 54.840 0.028 0.000 0.804 205 L CB 0.976 43.077 42.059 0.070 0.000 1.195 205 L HN 0.170 nan 8.230 nan 0.000 0.428 206 R N 4.611 125.120 120.500 0.016 0.000 2.679 206 R HA 0.472 4.811 4.340 -0.001 0.000 0.269 206 R C -2.420 173.870 176.300 -0.017 0.000 1.076 206 R CA -1.448 54.654 56.100 0.003 0.000 1.160 206 R CB -0.578 29.735 30.300 0.021 0.000 1.054 206 R HN 0.415 nan 8.270 nan 0.000 0.507 207 P HA 0.063 nan 4.420 nan 0.000 0.269 207 P C 0.397 177.669 177.300 -0.048 0.000 1.209 207 P CA 0.857 63.924 63.100 -0.054 0.000 0.776 207 P CB 0.871 32.543 31.700 -0.047 0.000 0.876 208 G N 1.087 109.842 108.800 -0.075 0.000 2.205 208 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.261 208 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.261 208 G C 0.674 175.461 174.900 -0.189 0.000 0.980 208 G CA 0.018 45.060 45.100 -0.096 0.000 0.632 208 G HN 0.900 nan 8.290 nan 0.000 0.533 209 G N -0.782 107.943 108.800 -0.124 0.000 2.651 209 G HA2 0.519 4.479 3.960 -0.001 0.000 0.260 209 G HA3 0.519 4.479 3.960 -0.001 0.000 0.260 209 G C -0.382 174.392 174.900 -0.209 0.000 1.216 209 G CA -0.223 44.818 45.100 -0.098 0.000 0.913 209 G HN 0.500 nan 8.290 nan 0.000 0.535 210 H N -0.728 118.463 119.070 0.202 0.000 2.600 210 H HA 0.393 4.948 4.556 -0.001 0.000 0.357 210 H C -1.066 174.343 175.328 0.135 0.000 1.106 210 H CA -0.582 55.608 56.048 0.237 0.000 1.193 210 H CB 2.268 32.237 29.762 0.345 0.000 1.594 210 H HN 0.336 nan 8.280 nan 0.000 0.526 211 L N 3.801 125.130 121.223 0.176 0.000 2.333 211 L HA 0.381 4.720 4.340 -0.001 0.000 0.280 211 L C -1.356 175.477 176.870 -0.060 0.000 1.004 211 L CA -0.459 54.369 54.840 -0.020 0.000 0.820 211 L CB 0.992 42.904 42.059 -0.245 0.000 1.247 211 L HN 0.473 nan 8.230 nan 0.000 0.416 212 L N 6.170 127.318 121.223 -0.125 0.000 2.287 212 L HA 0.519 4.858 4.340 -0.001 0.000 0.287 212 L C -0.976 175.732 176.870 -0.270 0.000 1.022 212 L CA -0.651 54.043 54.840 -0.243 0.000 0.814 212 L CB 1.603 43.536 42.059 -0.209 0.000 1.217 212 L HN 0.547 nan 8.230 nan 0.000 0.420 213 L N 5.374 126.369 121.223 -0.381 0.000 2.385 213 L HA 0.650 4.990 4.340 -0.001 0.000 0.273 213 L C -0.845 175.787 176.870 -0.397 0.000 0.990 213 L CA -0.016 54.658 54.840 -0.277 0.000 0.821 213 L CB 1.858 43.844 42.059 -0.122 0.000 1.279 213 L HN 0.392 nan 8.230 nan 0.000 0.412 214 I N 4.004 124.276 120.570 -0.496 0.000 2.608 214 I HA 0.876 5.045 4.170 -0.001 0.000 0.295 214 I C 0.198 175.581 176.117 -1.224 0.000 1.049 214 I CA -0.452 60.373 61.300 -0.791 0.000 1.063 214 I CB 2.126 39.802 38.000 -0.540 0.000 1.248 214 I HN 0.736 nan 8.210 nan 0.000 0.424 215 G N 3.021 110.776 108.800 -1.743 0.000 2.548 215 G HA2 0.672 4.631 3.960 -0.001 0.000 0.301 215 G HA3 0.672 4.631 3.960 -0.001 0.000 0.301 215 G C -1.853 173.007 174.900 -0.066 0.000 1.349 215 G CA -0.501 44.049 45.100 -0.916 0.000 0.792 215 G HN 0.741 nan 8.290 nan 0.000 0.481 216 A N -0.436 122.713 122.820 0.548 0.000 2.354 216 A HA 0.727 5.047 4.320 -0.001 0.000 0.269 216 A C -0.023 177.821 177.584 0.435 0.000 1.109 216 A CA -0.261 52.062 52.037 0.476 0.000 0.800 216 A CB 0.314 19.508 19.000 0.323 0.000 1.045 216 A HN 0.641 nan 8.150 nan 0.000 0.489 217 L N 1.841 123.244 121.223 0.299 0.000 2.307 217 L HA 0.317 4.657 4.340 -0.001 0.000 0.282 217 L C 0.145 177.063 176.870 0.079 0.000 1.051 217 L CA -0.578 54.372 54.840 0.184 0.000 0.804 217 L CB 1.032 43.178 42.059 0.145 0.000 1.197 217 L HN 0.822 nan 8.230 nan 0.000 0.431 218 E N 1.417 121.637 120.200 0.034 0.000 2.202 218 E HA -0.258 4.091 4.350 -0.001 0.000 0.214 218 E C -0.156 176.447 176.600 0.004 0.000 1.303 218 E CA 0.821 57.225 56.400 0.007 0.000 0.714 218 E CB -1.114 28.581 29.700 -0.009 0.000 1.130 218 E HN 0.692 nan 8.360 nan 0.000 0.356 219 E N -0.168 120.049 120.200 0.027 0.000 2.166 219 E HA 0.391 4.740 4.350 -0.001 0.000 0.275 219 E C 0.702 177.325 176.600 0.038 0.000 0.941 219 E CA 0.090 56.485 56.400 -0.008 0.000 0.784 219 E CB 1.054 30.759 29.700 0.009 0.000 1.115 219 E HN 0.041 nan 8.360 nan 0.000 0.399 220 S N 4.364 120.077 115.700 0.022 0.000 2.505 220 S HA 0.219 4.689 4.470 -0.001 0.000 0.216 220 S C 0.068 174.834 174.600 0.278 0.000 1.018 220 S CA -0.613 57.677 58.200 0.151 0.000 0.911 220 S CB -0.121 63.200 63.200 0.202 0.000 0.818 220 S HN 0.676 nan 8.310 nan 0.000 0.497 221 W N 0.157 121.507 121.300 0.084 0.000 3.059 221 W HA 0.641 5.300 4.660 -0.001 0.000 0.329 221 W C -2.207 174.400 176.519 0.147 0.000 1.246 221 W CA -1.625 55.749 57.345 0.048 0.000 1.190 221 W CB 0.257 29.710 29.460 -0.012 0.000 1.423 221 W HN 0.152 nan 8.180 nan 0.000 0.571 222 Y N -0.101 120.420 120.300 0.368 0.000 2.592 222 Y HA 0.733 5.283 4.550 -0.001 0.000 0.334 222 Y C -1.664 174.454 175.900 0.363 0.000 1.136 222 Y CA -1.840 56.380 58.100 0.199 0.000 1.042 222 Y CB 0.856 39.342 38.460 0.044 0.000 1.325 222 Y HN 0.420 nan 8.280 nan 0.000 0.457 223 L N 2.693 124.200 121.223 0.473 0.000 2.379 223 L HA 0.821 5.161 4.340 -0.001 0.000 0.269 223 L C 0.251 177.319 176.870 0.329 0.000 1.084 223 L CA -0.767 54.251 54.840 0.297 0.000 0.802 223 L CB 1.772 43.983 42.059 0.253 0.000 1.175 223 L HN 1.013 nan 8.230 nan 0.000 0.448 224 A N 1.414 124.331 122.820 0.162 0.000 2.758 224 A HA 0.613 4.932 4.320 -0.001 0.000 0.223 224 A C 0.323 177.879 177.584 -0.047 0.000 0.877 224 A CA 0.313 52.388 52.037 0.064 0.000 1.152 224 A CB 0.208 19.222 19.000 0.024 0.000 1.239 224 A HN 1.027 nan 8.150 nan 0.000 0.470 225 G N -0.187 108.617 108.800 0.006 0.000 2.713 225 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.215 225 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.215 225 G C -0.663 174.239 174.900 0.003 0.000 1.265 225 G CA -0.357 44.739 45.100 -0.006 0.000 1.204 225 G HN 0.314 nan 8.290 nan 0.000 0.545 226 E N 2.470 122.670 120.200 0.001 0.000 2.924 226 E HA 0.354 4.704 4.350 -0.001 0.000 0.236 226 E C 1.254 177.846 176.600 -0.014 0.000 1.028 226 E CA 0.796 57.194 56.400 -0.003 0.000 0.952 226 E CB -0.014 29.688 29.700 0.003 0.000 0.918 226 E HN 1.372 nan 8.360 nan 0.000 0.536 227 A N 4.918 127.726 122.820 -0.022 0.000 2.627 227 A HA -0.187 4.133 4.320 -0.001 0.000 0.227 227 A C 0.541 178.087 177.584 -0.064 0.000 1.068 227 A CA 0.749 52.763 52.037 -0.039 0.000 0.825 227 A CB -0.102 18.858 19.000 -0.066 0.000 0.938 227 A HN 0.795 nan 8.150 nan 0.000 0.488 228 R N -1.763 118.695 120.500 -0.070 0.000 1.379 228 R HA -0.133 4.206 4.340 -0.001 0.000 0.374 228 R C -0.907 175.324 176.300 -0.116 0.000 1.347 228 R CA 1.060 57.100 56.100 -0.100 0.000 1.391 228 R CB -0.619 29.529 30.300 -0.252 0.000 3.797 228 R HN 0.773 nan 8.270 nan 0.000 0.445 229 L N 2.667 123.816 121.223 -0.124 0.000 2.476 229 L HA 0.346 4.685 4.340 -0.001 0.000 0.269 229 L C -0.614 176.147 176.870 -0.181 0.000 0.965 229 L CA -0.409 54.259 54.840 -0.287 0.000 0.845 229 L CB 2.429 44.118 42.059 -0.617 0.000 1.259 229 L HN 0.600 nan 8.230 nan 0.000 0.403 230 T N 3.078 117.570 114.554 -0.103 0.000 2.882 230 T HA 0.660 5.010 4.350 -0.001 0.000 0.287 230 T C -0.704 174.030 174.700 0.056 0.000 0.992 230 T CA -0.180 61.936 62.100 0.028 0.000 1.076 230 T CB 1.648 70.524 68.868 0.013 0.000 0.961 230 T HN 0.290 nan 8.240 nan 0.000 0.490 231 V N 2.663 122.656 119.914 0.131 0.000 3.087 231 V HA 0.477 4.596 4.120 -0.001 0.000 0.306 231 V C -0.621 175.558 176.094 0.142 0.000 1.187 231 V CA -0.866 61.535 62.300 0.168 0.000 0.999 231 V CB 2.559 34.535 31.823 0.255 0.000 1.049 231 V HN 0.633 nan 8.190 nan 0.000 0.431 232 V N 6.563 126.559 119.914 0.135 0.000 2.432 232 V HA 0.489 4.608 4.120 -0.001 0.000 0.271 232 V C -2.069 174.060 176.094 0.059 0.000 1.046 232 V CA -1.860 60.490 62.300 0.084 0.000 0.945 232 V CB 1.818 33.683 31.823 0.071 0.000 0.992 232 V HN 0.806 nan 8.190 nan 0.000 0.471 233 P HA 0.155 nan 4.420 nan 0.000 0.271 233 P C -0.641 176.624 177.300 -0.057 0.000 1.233 233 P CA 0.336 63.442 63.100 0.011 0.000 0.764 233 P CB 0.947 32.656 31.700 0.014 0.000 0.825 234 V N 1.134 120.994 119.914 -0.090 0.000 2.815 234 V HA 0.806 4.925 4.120 -0.001 0.000 0.314 234 V C 0.130 176.122 176.094 -0.171 0.000 1.064 234 V CA -0.913 61.258 62.300 -0.215 0.000 0.952 234 V CB 1.705 33.263 31.823 -0.441 0.000 1.020 234 V HN 0.624 nan 8.190 nan 0.000 0.439 235 S N 1.218 116.799 115.700 -0.199 0.000 2.718 235 S HA 0.453 4.923 4.470 -0.001 0.000 0.300 235 S C 0.808 175.287 174.600 -0.203 0.000 1.117 235 S CA 0.182 58.294 58.200 -0.148 0.000 1.002 235 S CB 1.697 64.835 63.200 -0.103 0.000 1.092 235 S HN 1.017 nan 8.310 nan 0.000 0.542 236 E N 0.913 121.033 120.200 -0.134 0.000 2.058 236 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 236 E C 1.781 178.299 176.600 -0.137 0.000 0.997 236 E CA 1.831 58.150 56.400 -0.135 0.000 0.801 236 E CB -0.313 29.369 29.700 -0.029 0.000 0.746 236 E HN 0.887 nan 8.360 nan 0.000 0.450 237 E N 0.367 120.511 120.200 -0.094 0.000 2.110 237 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 237 E C 1.942 178.485 176.600 -0.096 0.000 0.988 237 E CA 1.182 57.537 56.400 -0.075 0.000 0.804 237 E CB -0.345 29.324 29.700 -0.051 0.000 0.745 237 E HN 0.376 nan 8.360 nan 0.000 0.458 238 E N 0.843 120.962 120.200 -0.135 0.000 2.118 238 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 238 E C 2.225 178.721 176.600 -0.173 0.000 0.992 238 E CA 1.456 57.761 56.400 -0.159 0.000 0.804 238 E CB 0.045 29.614 29.700 -0.219 0.000 0.741 238 E HN 0.144 nan 8.360 nan 0.000 0.458 239 V N 0.781 120.544 119.914 -0.251 0.000 2.488 239 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 239 V C 2.334 178.372 176.094 -0.092 0.000 1.046 239 V CA 1.407 63.571 62.300 -0.227 0.000 1.053 239 V CB -0.410 31.078 31.823 -0.558 0.000 0.679 239 V HN 0.179 nan 8.190 nan 0.000 0.458 240 R N 0.264 120.709 120.500 -0.092 0.000 2.070 240 R HA -0.199 4.141 4.340 -0.001 0.000 0.233 240 R C 2.354 178.649 176.300 -0.009 0.000 1.137 240 R CA 2.085 58.162 56.100 -0.039 0.000 0.945 240 R CB -0.197 30.084 30.300 -0.032 0.000 0.845 240 R HN 0.616 nan 8.270 nan 0.000 0.430 241 E N -0.085 120.107 120.200 -0.014 0.000 2.049 241 E HA -0.235 4.115 4.350 -0.001 0.000 0.198 241 E C 1.989 178.611 176.600 0.036 0.000 1.007 241 E CA 1.427 57.830 56.400 0.005 0.000 0.809 241 E CB -0.225 29.470 29.700 -0.008 0.000 0.749 241 E HN 0.458 nan 8.360 nan 0.000 0.450 242 A N 1.167 124.025 122.820 0.063 0.000 1.917 242 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 242 A C 2.227 179.882 177.584 0.118 0.000 1.182 242 A CA 1.334 53.445 52.037 0.122 0.000 0.633 242 A CB -0.760 18.403 19.000 0.272 0.000 0.819 242 A HN 0.151 nan 8.150 nan 0.000 0.448 243 L N -0.829 120.458 121.223 0.106 0.000 2.017 243 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 243 L C 2.592 179.595 176.870 0.221 0.000 1.073 243 L CA 1.262 56.195 54.840 0.155 0.000 0.745 243 L CB -0.508 41.563 42.059 0.020 0.000 0.894 243 L HN 0.266 nan 8.230 nan 0.000 0.432 244 V N -0.325 119.653 119.914 0.107 0.000 2.261 244 V HA -0.327 3.792 4.120 -0.001 0.000 0.246 244 V C 2.625 178.743 176.094 0.041 0.000 1.047 244 V CA 1.942 64.282 62.300 0.067 0.000 1.015 244 V CB -0.578 31.262 31.823 0.029 0.000 0.642 244 V HN 0.413 nan 8.190 nan 0.000 0.446 245 R N 0.064 120.587 120.500 0.039 0.000 2.139 245 R HA -0.151 4.188 4.340 -0.001 0.000 0.243 245 R C 2.113 178.412 176.300 -0.003 0.000 1.145 245 R CA 1.794 57.904 56.100 0.016 0.000 0.976 245 R CB -0.205 30.109 30.300 0.024 0.000 0.866 245 R HN 0.525 nan 8.270 nan 0.000 0.449 246 S N -1.393 114.320 115.700 0.021 0.000 2.593 246 S HA 0.177 4.647 4.470 -0.001 0.000 0.217 246 S C 0.804 175.279 174.600 -0.209 0.000 0.966 246 S CA 0.545 58.717 58.200 -0.047 0.000 0.914 246 S CB 1.247 64.479 63.200 0.053 0.000 0.776 246 S HN 0.656 nan 8.310 nan 0.000 0.523 247 G N 0.641 109.347 108.800 -0.157 0.000 2.145 247 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.176 247 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.176 247 G C -0.393 174.327 174.900 -0.300 0.000 1.013 247 G CA -0.622 44.340 45.100 -0.230 0.000 0.689 247 G HN 0.414 nan 8.290 nan 0.000 0.506 248 Y N -0.028 120.240 120.300 -0.054 0.000 2.387 248 Y HA 0.636 5.185 4.550 -0.001 0.000 0.330 248 Y C 0.697 176.553 175.900 -0.074 0.000 1.133 248 Y CA -0.880 57.180 58.100 -0.066 0.000 1.152 248 Y CB 1.414 39.838 38.460 -0.060 0.000 1.215 248 Y HN 0.107 nan 8.280 nan 0.000 0.466 249 K N 1.670 122.121 120.400 0.085 0.000 2.201 249 K HA 0.493 4.813 4.320 -0.001 0.000 0.278 249 K C -1.323 175.249 176.600 -0.047 0.000 1.027 249 K CA -0.469 55.815 56.287 -0.005 0.000 0.909 249 K CB 0.720 33.186 32.500 -0.057 0.000 1.062 249 K HN 0.496 nan 8.250 nan 0.000 0.465 250 V N 6.704 126.583 119.914 -0.059 0.000 2.408 250 V HA 0.129 4.248 4.120 -0.001 0.000 0.267 250 V C 1.125 177.124 176.094 -0.158 0.000 1.047 250 V CA -0.258 61.985 62.300 -0.095 0.000 0.937 250 V CB 0.934 32.729 31.823 -0.046 0.000 0.999 250 V HN 0.817 nan 8.190 nan 0.000 0.472 251 R N 2.399 122.724 120.500 -0.291 0.000 2.105 251 R HA 0.226 4.566 4.340 -0.001 0.000 0.214 251 R C 0.009 176.206 176.300 -0.172 0.000 1.091 251 R CA 0.424 56.276 56.100 -0.413 0.000 1.007 251 R CB 0.260 29.901 30.300 -1.098 0.000 0.912 251 R HN 0.707 nan 8.270 nan 0.000 0.450 252 D N -0.559 119.825 120.400 -0.027 0.000 2.947 252 D HA 0.391 5.031 4.640 -0.001 0.000 0.224 252 D C -1.928 174.472 176.300 0.168 0.000 1.230 252 D CA -0.543 53.552 54.000 0.159 0.000 0.871 252 D CB 1.631 42.660 40.800 0.382 0.000 1.671 252 D HN -0.152 nan 8.370 nan 0.000 0.507 253 L N 3.738 125.071 121.223 0.184 0.000 2.528 253 L HA 0.582 4.922 4.340 -0.001 0.000 0.267 253 L C -1.367 175.664 176.870 0.267 0.000 0.961 253 L CA -0.261 54.703 54.840 0.206 0.000 0.866 253 L CB 1.124 43.255 42.059 0.119 0.000 1.248 253 L HN 0.575 nan 8.230 nan 0.000 0.404 254 R N 1.866 122.607 120.500 0.402 0.000 2.888 254 R HA 0.912 5.252 4.340 -0.001 0.000 0.264 254 R C -1.242 175.386 176.300 0.547 0.000 1.045 254 R CA -0.873 55.494 56.100 0.445 0.000 0.962 254 R CB 1.956 32.548 30.300 0.486 0.000 1.210 254 R HN 0.403 nan 8.270 nan 0.000 0.479 255 T N 1.261 116.059 114.554 0.406 0.000 2.848 255 T HA 0.279 4.629 4.350 -0.001 0.000 0.285 255 T C -1.877 172.782 174.700 -0.069 0.000 0.995 255 T CA -0.510 61.706 62.100 0.193 0.000 0.970 255 T CB 0.887 69.820 68.868 0.108 0.000 0.976 255 T HN 0.487 nan 8.240 nan 0.000 0.441 256 Y N 4.081 123.970 120.300 -0.685 0.000 2.331 256 Y HA 0.631 5.181 4.550 -0.001 0.000 0.338 256 Y C -0.650 174.989 175.900 -0.434 0.000 0.992 256 Y CA -1.309 56.235 58.100 -0.926 0.000 1.121 256 Y CB 0.469 37.834 38.460 -1.825 0.000 1.184 256 Y HN 0.571 nan 8.280 nan 0.000 0.469 257 I N 7.968 128.097 120.570 -0.735 0.000 2.352 257 I HA 0.135 4.304 4.170 -0.001 0.000 0.290 257 I C 0.006 175.613 176.117 -0.850 0.000 1.036 257 I CA -0.522 60.425 61.300 -0.588 0.000 1.336 257 I CB 0.966 38.754 38.000 -0.355 0.000 1.407 257 I HN 0.671 nan 8.210 nan 0.000 0.497 258 M N 10.239 129.511 119.600 -0.547 0.000 2.238 258 M HA 0.262 4.742 4.480 -0.001 0.000 0.350 258 M C -2.404 173.718 176.300 -0.297 0.000 1.321 258 M CA -0.921 54.134 55.300 -0.408 0.000 1.097 258 M CB 0.234 32.723 32.600 -0.184 0.000 1.713 258 M HN 0.179 nan 8.290 nan 0.000 0.455 259 P HA 0.310 nan 4.420 nan 0.000 0.281 259 P C -0.325 176.922 177.300 -0.088 0.000 1.249 259 P CA -0.316 62.703 63.100 -0.135 0.000 0.810 259 P CB 0.805 32.474 31.700 -0.050 0.000 1.008 260 A N 2.367 125.168 122.820 -0.032 0.000 1.940 260 A HA -0.271 4.048 4.320 -0.001 0.000 0.221 260 A C 1.777 179.369 177.584 0.014 0.000 1.190 260 A CA 2.597 54.630 52.037 -0.007 0.000 0.647 260 A CB -1.959 17.052 19.000 0.018 0.000 0.821 260 A HN 0.865 nan 8.150 nan 0.000 0.457 261 H N -2.164 116.885 119.070 -0.035 0.000 2.533 261 H HA 0.490 5.046 4.556 -0.001 0.000 0.271 261 H C 0.981 176.292 175.328 -0.029 0.000 1.000 261 H CA 0.464 56.496 56.048 -0.027 0.000 1.149 261 H CB -0.172 29.578 29.762 -0.020 0.000 1.375 261 H HN 0.356 nan 8.280 nan 0.000 0.582 262 L N -0.009 120.946 121.223 -0.445 0.000 2.693 262 L HA 0.213 4.552 4.340 -0.001 0.000 0.235 262 L C 0.162 176.907 176.870 -0.208 0.000 1.127 262 L CA 0.000 54.603 54.840 -0.395 0.000 0.914 262 L CB 0.351 42.199 42.059 -0.353 0.000 1.193 262 L HN 0.257 nan 8.230 nan 0.000 0.502 263 Q N 0.516 120.227 119.800 -0.148 0.000 2.553 263 Q HA 0.058 4.398 4.340 -0.001 0.000 0.221 263 Q C 0.952 176.909 176.000 -0.072 0.000 1.219 263 Q CA -0.054 55.683 55.803 -0.110 0.000 0.955 263 Q CB 0.479 29.166 28.738 -0.087 0.000 1.399 263 Q HN 0.156 nan 8.270 nan 0.000 0.551 264 T N -2.168 112.340 114.554 -0.077 0.000 3.134 264 T HA 0.320 4.669 4.350 -0.001 0.000 0.260 264 T C 1.223 175.927 174.700 0.007 0.000 1.027 264 T CA 0.157 62.234 62.100 -0.038 0.000 0.913 264 T CB 0.478 69.312 68.868 -0.056 0.000 1.046 264 T HN 0.662 nan 8.240 nan 0.000 0.553 265 G N 1.245 110.061 108.800 0.027 0.000 2.157 265 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.248 265 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.248 265 G C 0.878 175.906 174.900 0.215 0.000 0.979 265 G CA 0.475 45.664 45.100 0.149 0.000 0.650 265 G HN 1.287 nan 8.290 nan 0.000 0.529 266 V N -1.731 118.224 119.914 0.069 0.000 3.306 266 V HA 0.474 4.593 4.120 -0.001 0.000 0.264 266 V C 0.527 176.612 176.094 -0.015 0.000 1.149 266 V CA 1.504 63.860 62.300 0.093 0.000 1.143 266 V CB -0.421 31.398 31.823 -0.007 0.000 0.767 266 V HN 0.960 nan 8.190 nan 0.000 0.476 267 D N -1.082 119.080 120.400 -0.397 0.000 2.769 267 D HA 0.170 4.810 4.640 -0.001 0.000 0.309 267 D C -0.686 174.972 176.300 -1.071 0.000 1.315 267 D CA 0.136 53.492 54.000 -1.073 0.000 0.780 267 D CB 0.145 40.656 40.800 -0.482 0.000 1.312 267 D HN 0.119 nan 8.370 nan 0.000 0.437 268 D N 0.109 119.784 120.400 -1.209 0.000 2.559 268 D HA 0.145 4.784 4.640 -0.001 0.000 0.234 268 D C 0.024 176.123 176.300 -0.335 0.000 1.226 268 D CA -0.389 53.248 54.000 -0.604 0.000 0.830 268 D CB 0.053 40.575 40.800 -0.463 0.000 1.028 268 D HN 0.224 nan 8.370 nan 0.000 0.492 269 V N 1.046 120.776 119.914 -0.306 0.000 2.872 269 V HA -0.002 4.118 4.120 -0.001 0.000 0.307 269 V C 0.924 176.946 176.094 -0.121 0.000 1.072 269 V CA 0.344 62.545 62.300 -0.165 0.000 1.148 269 V CB 1.250 32.988 31.823 -0.142 0.000 0.954 269 V HN 0.073 nan 8.190 nan 0.000 0.490 270 K N 4.151 124.506 120.400 -0.076 0.000 2.399 270 K HA 0.397 4.716 4.320 -0.001 0.000 0.196 270 K C 0.436 176.983 176.600 -0.090 0.000 1.117 270 K CA 0.932 57.171 56.287 -0.079 0.000 0.965 270 K CB 1.064 33.530 32.500 -0.058 0.000 0.983 270 K HN 0.844 nan 8.250 nan 0.000 0.531 271 G N 0.014 108.791 108.800 -0.039 0.000 2.554 271 G HA2 0.493 4.452 3.960 -0.001 0.000 0.306 271 G HA3 0.493 4.452 3.960 -0.001 0.000 0.306 271 G C -1.678 173.275 174.900 0.089 0.000 1.320 271 G CA -0.463 44.615 45.100 -0.037 0.000 0.800 271 G HN -0.157 nan 8.290 nan 0.000 0.481 272 V N 0.145 120.117 119.914 0.096 0.000 2.888 272 V HA 0.692 4.812 4.120 -0.001 0.000 0.309 272 V C -1.177 175.060 176.094 0.238 0.000 1.114 272 V CA -0.714 61.706 62.300 0.200 0.000 0.940 272 V CB 1.695 33.669 31.823 0.253 0.000 1.021 272 V HN 1.006 nan 8.190 nan 0.000 0.426 273 F N 2.920 123.014 119.950 0.239 0.000 2.495 273 F HA 0.883 5.410 4.527 -0.001 0.000 0.327 273 F C -1.317 174.714 175.800 0.385 0.000 1.103 273 F CA -1.198 56.973 58.000 0.286 0.000 0.949 273 F CB 1.470 40.561 39.000 0.151 0.000 1.142 273 F HN 0.409 nan 8.300 nan 0.000 0.457 274 F N 3.463 123.664 119.950 0.418 0.000 2.507 274 F HA 0.848 5.375 4.527 -0.001 0.000 0.325 274 F C -1.282 174.653 175.800 0.224 0.000 1.116 274 F CA -0.969 57.127 58.000 0.160 0.000 0.930 274 F CB 1.647 40.643 39.000 -0.007 0.000 1.146 274 F HN 0.942 nan 8.300 nan 0.000 0.447 275 A N 5.380 127.747 122.820 -0.755 0.000 2.398 275 A HA 0.574 4.893 4.320 -0.001 0.000 0.301 275 A C -2.494 174.722 177.584 -0.614 0.000 1.041 275 A CA -0.440 51.356 52.037 -0.401 0.000 0.711 275 A CB 0.671 19.637 19.000 -0.057 0.000 1.240 275 A HN 0.836 nan 8.150 nan 0.000 0.420 276 W N 2.976 123.978 121.300 -0.496 0.000 2.417 276 W HA 0.736 5.395 4.660 -0.001 0.000 0.315 276 W C -0.641 175.783 176.519 -0.159 0.000 1.045 276 W CA -1.072 56.084 57.345 -0.315 0.000 1.221 276 W CB 1.307 30.703 29.460 -0.106 0.000 1.309 276 W HN 1.156 nan 8.180 nan 0.000 0.453 277 A N 5.378 128.198 122.820 0.000 0.000 2.455 277 A HA 0.582 4.902 4.320 -0.001 0.000 0.300 277 A C -1.643 175.936 177.584 -0.008 0.000 1.040 277 A CA -0.729 51.205 52.037 -0.171 0.000 0.697 277 A CB 1.899 20.696 19.000 -0.338 0.000 1.265 277 A HN 0.624 nan 8.150 nan 0.000 0.407 278 Q N 1.510 121.323 119.800 0.021 0.000 2.322 278 Q HA 0.440 4.780 4.340 -0.001 0.000 0.265 278 Q C -0.460 175.634 176.000 0.158 0.000 0.985 278 Q CA -0.627 55.192 55.803 0.027 0.000 0.849 278 Q CB 1.239 29.900 28.738 -0.129 0.000 1.274 278 Q HN 0.696 nan 8.270 nan 0.000 0.449 279 K N 2.953 123.430 120.400 0.129 0.000 2.379 279 K HA 0.140 4.460 4.320 -0.001 0.000 0.284 279 K C -0.931 175.590 176.600 -0.133 0.000 1.044 279 K CA -0.330 55.886 56.287 -0.118 0.000 0.974 279 K CB 0.722 33.124 32.500 -0.162 0.000 0.962 279 K HN 0.436 nan 8.250 nan 0.000 0.474 280 V N 4.576 124.393 119.914 -0.161 0.000 2.479 280 V HA 0.276 4.396 4.120 -0.001 0.000 0.281 280 V C 0.779 176.813 176.094 -0.099 0.000 1.031 280 V CA 0.623 62.858 62.300 -0.108 0.000 1.038 280 V CB 0.611 32.377 31.823 -0.095 0.000 0.981 280 V HN 0.988 nan 8.190 nan 0.000 0.478 281 G N 0.000 108.756 108.800 -0.073 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925