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 3kqp_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 0.000 177.306 177.300 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 -0.421 119.984 120.400 0.007 0.000 2.746 15 D HA 0.361 5.001 4.640 -0.000 0.000 0.211 15 D C 0.126 176.426 176.300 -0.001 0.000 1.242 15 D CA 0.368 54.371 54.000 0.006 0.000 0.790 15 D CB 0.945 41.749 40.800 0.006 0.000 1.744 15 D HN 0.080 nan 8.370 nan 0.000 0.520 16 S N 2.021 117.718 115.700 -0.004 0.000 2.503 16 S HA 0.240 4.709 4.470 -0.000 0.000 0.217 16 S C 2.098 176.670 174.600 -0.047 0.000 0.999 16 S CA 0.453 58.636 58.200 -0.028 0.000 0.914 16 S CB 0.166 63.352 63.200 -0.023 0.000 0.782 16 S HN 0.589 nan 8.310 nan 0.000 0.520 17 A N 3.494 126.301 122.820 -0.022 0.000 1.892 17 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 17 A C 0.106 177.678 177.584 -0.020 0.000 1.188 17 A CA 1.771 53.798 52.037 -0.017 0.000 0.631 17 A CB -1.956 17.044 19.000 0.001 0.000 0.822 17 A HN 0.500 nan 8.150 nan 0.000 0.447 18 P HA -0.133 nan 4.420 nan 0.000 0.213 18 P C 1.822 179.114 177.300 -0.013 0.000 1.170 18 P CA 1.881 64.978 63.100 -0.006 0.000 0.902 18 P CB -0.519 31.179 31.700 -0.003 0.000 0.789 19 G N -0.339 108.444 108.800 -0.027 0.000 2.440 19 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 19 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 19 G C 1.539 176.406 174.900 -0.056 0.000 1.154 19 G CA 0.688 45.770 45.100 -0.031 0.000 0.767 19 G HN 0.332 nan 8.290 nan 0.000 0.552 20 Q N 0.167 119.891 119.800 -0.127 0.000 2.170 20 Q HA 0.009 4.349 4.340 -0.000 0.000 0.203 20 Q C 2.932 178.912 176.000 -0.033 0.000 0.976 20 Q CA 1.078 56.778 55.803 -0.172 0.000 0.858 20 Q CB -0.218 28.364 28.738 -0.261 0.000 0.907 20 Q HN 0.510 nan 8.270 nan 0.000 0.433 21 A N 1.039 123.855 122.820 -0.006 0.000 1.897 21 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 21 A C 2.309 179.921 177.584 0.046 0.000 1.181 21 A CA 1.324 53.381 52.037 0.034 0.000 0.620 21 A CB -0.682 18.335 19.000 0.029 0.000 0.821 21 A HN 0.378 nan 8.150 nan 0.000 0.443 22 A N -0.395 122.444 122.820 0.033 0.000 1.908 22 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 22 A C 2.237 179.860 177.584 0.066 0.000 1.181 22 A CA 1.882 53.944 52.037 0.041 0.000 0.627 22 A CB -0.966 18.052 19.000 0.030 0.000 0.818 22 A HN 0.371 nan 8.150 nan 0.000 0.445 23 V N -0.148 119.812 119.914 0.077 0.000 2.261 23 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 23 V C 3.088 179.294 176.094 0.186 0.000 1.047 23 V CA 2.022 64.409 62.300 0.146 0.000 1.015 23 V CB -1.345 30.566 31.823 0.146 0.000 0.642 23 V HN 0.624 nan 8.190 nan 0.000 0.446 24 A N -0.547 122.328 122.820 0.092 0.000 1.908 24 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 24 A C 2.574 180.297 177.584 0.231 0.000 1.181 24 A CA 2.484 54.610 52.037 0.148 0.000 0.627 24 A CB -0.871 18.254 19.000 0.208 0.000 0.818 24 A HN 0.513 nan 8.150 nan 0.000 0.445 25 S N -0.462 115.330 115.700 0.154 0.000 2.356 25 S HA -0.044 4.426 4.470 -0.000 0.000 0.223 25 S C 2.193 176.860 174.600 0.112 0.000 1.032 25 S CA 1.643 59.916 58.200 0.122 0.000 1.005 25 S CB -0.521 62.726 63.200 0.077 0.000 0.867 25 S HN 0.878 nan 8.310 nan 0.000 0.449 26 A N -0.241 122.629 122.820 0.083 0.000 1.933 26 A HA -0.012 4.307 4.320 -0.000 0.000 0.218 26 A C 1.877 179.451 177.584 -0.017 0.000 1.175 26 A CA 1.462 53.495 52.037 -0.006 0.000 0.628 26 A CB -1.036 17.913 19.000 -0.086 0.000 0.814 26 A HN 0.719 nan 8.150 nan 0.000 0.444 27 Y N -0.126 120.234 120.300 0.100 0.000 2.561 27 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 27 Y C 2.358 178.378 175.900 0.200 0.000 1.141 27 Y CA 0.931 59.122 58.100 0.151 0.000 1.303 27 Y CB 0.145 38.650 38.460 0.076 0.000 1.015 27 Y HN 0.282 nan 8.280 nan 0.000 0.547 28 Q N 0.006 119.971 119.800 0.275 0.000 2.364 28 Q HA -0.136 4.204 4.340 -0.000 0.000 0.209 28 Q C 1.635 177.735 176.000 0.167 0.000 0.977 28 Q CA 1.222 57.149 55.803 0.207 0.000 0.885 28 Q CB -0.145 28.683 28.738 0.150 0.000 0.941 28 Q HN 0.437 nan 8.270 nan 0.000 0.464 29 R N -1.287 119.299 120.500 0.144 0.000 2.334 29 R HA 0.149 4.489 4.340 -0.000 0.000 0.212 29 R C -0.048 176.319 176.300 0.112 0.000 0.897 29 R CA -0.408 55.748 56.100 0.093 0.000 1.056 29 R CB 0.215 30.532 30.300 0.029 0.000 1.046 29 R HN 0.031 nan 8.270 nan 0.000 0.513 30 F N 2.721 122.689 119.950 0.031 0.000 2.593 30 F HA -0.080 4.446 4.527 -0.000 0.000 0.393 30 F C -0.079 175.771 175.800 0.083 0.000 1.037 30 F CA 0.549 58.577 58.000 0.047 0.000 1.195 30 F CB 0.392 39.496 39.000 0.173 0.000 1.034 30 F HN -0.008 nan 8.300 nan 0.000 0.552 31 E N 8.536 128.514 120.200 -0.370 0.000 2.073 31 E HA 0.158 4.507 4.350 -0.000 0.000 0.269 31 E C -1.932 174.498 176.600 -0.284 0.000 0.917 31 E CA -1.755 54.534 56.400 -0.185 0.000 0.757 31 E CB 1.223 30.859 29.700 -0.107 0.000 1.111 31 E HN 0.452 nan 8.360 nan 0.000 0.410 32 P HA -0.217 nan 4.420 nan 0.000 0.215 32 P C 1.258 178.637 177.300 0.131 0.000 1.157 32 P CA 1.029 64.239 63.100 0.184 0.000 0.874 32 P CB 0.305 32.172 31.700 0.278 0.000 0.790 33 R N -0.494 120.061 120.500 0.092 0.000 2.081 33 R HA -0.041 4.298 4.340 -0.000 0.000 0.235 33 R C 2.239 178.574 176.300 0.059 0.000 1.131 33 R CA 1.822 57.977 56.100 0.092 0.000 0.960 33 R CB -1.728 28.624 30.300 0.087 0.000 0.856 33 R HN 0.175 nan 8.270 nan 0.000 0.436 34 A N -0.046 122.781 122.820 0.012 0.000 1.898 34 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 34 A C 2.115 179.707 177.584 0.013 0.000 1.181 34 A CA 1.243 53.277 52.037 -0.005 0.000 0.620 34 A CB -0.760 18.214 19.000 -0.042 0.000 0.819 34 A HN 0.411 nan 8.150 nan 0.000 0.442 35 Y N 0.522 120.743 120.300 -0.133 0.000 2.181 35 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 35 Y C 1.962 177.888 175.900 0.043 0.000 1.146 35 Y CA 1.829 59.905 58.100 -0.040 0.000 1.164 35 Y CB -0.312 38.118 38.460 -0.050 0.000 0.982 35 Y HN 0.221 nan 8.280 nan 0.000 0.515 36 L N 0.022 121.277 121.223 0.053 0.000 2.012 36 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 36 L C 2.757 179.580 176.870 -0.078 0.000 1.073 36 L CA 2.035 56.798 54.840 -0.127 0.000 0.748 36 L CB -0.628 41.233 42.059 -0.329 0.000 0.891 36 L HN 0.177 nan 8.230 nan 0.000 0.431 37 R N 0.247 120.752 120.500 0.008 0.000 2.091 37 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 37 R C 2.100 178.362 176.300 -0.065 0.000 1.136 37 R CA 1.935 58.049 56.100 0.024 0.000 0.959 37 R CB -0.167 30.152 30.300 0.032 0.000 0.856 37 R HN 0.354 nan 8.270 nan 0.000 0.437 38 N N 0.340 118.965 118.700 -0.124 0.000 2.120 38 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 38 N C 0.924 176.249 175.510 -0.310 0.000 1.024 38 N CA 1.427 54.375 53.050 -0.170 0.000 0.852 38 N CB -0.187 38.224 38.487 -0.127 0.000 1.003 38 N HN 0.396 nan 8.380 nan 0.000 0.424 39 N N -1.305 117.079 118.700 -0.525 0.000 2.397 39 N HA 0.083 4.823 4.740 -0.000 0.000 0.190 39 N C 0.502 175.435 175.510 -0.963 0.000 1.099 39 N CA 0.263 52.796 53.050 -0.862 0.000 0.876 39 N CB 0.426 38.117 38.487 -1.326 0.000 1.143 39 N HN 0.305 nan 8.380 nan 0.000 0.468 40 Y N 0.640 120.802 120.300 -0.230 0.000 2.426 40 Y HA 0.460 5.010 4.550 -0.000 0.000 0.249 40 Y C 0.985 176.954 175.900 0.115 0.000 1.103 40 Y CA -0.487 57.561 58.100 -0.086 0.000 1.256 40 Y CB 0.611 38.865 38.460 -0.344 0.000 1.208 40 Y HN -0.108 nan 8.280 nan 0.000 0.519 41 A N 1.152 124.055 122.820 0.138 0.000 2.271 41 A HA 0.537 4.856 4.320 -0.000 0.000 0.288 41 A C -2.516 175.075 177.584 0.012 0.000 1.094 41 A CA -1.691 50.408 52.037 0.104 0.000 0.828 41 A CB -0.060 18.988 19.000 0.080 0.000 1.091 41 A HN -0.101 nan 8.150 nan 0.000 0.493 42 P HA 0.112 nan 4.420 nan 0.000 0.268 42 P C -1.714 175.568 177.300 -0.030 0.000 1.208 42 P CA -0.743 62.342 63.100 -0.025 0.000 0.777 42 P CB 0.117 31.802 31.700 -0.025 0.000 0.875 43 P HA 0.022 nan 4.420 nan 0.000 0.220 43 P C 1.141 178.419 177.300 -0.037 0.000 1.152 43 P CA 1.272 64.368 63.100 -0.006 0.000 0.812 43 P CB 0.272 31.993 31.700 0.035 0.000 0.792 44 R N -0.231 120.209 120.500 -0.100 0.000 2.148 44 R HA 0.031 4.371 4.340 -0.000 0.000 0.227 44 R C 2.290 178.512 176.300 -0.130 0.000 1.103 44 R CA 1.284 57.290 56.100 -0.156 0.000 0.983 44 R CB -0.791 29.353 30.300 -0.260 0.000 0.874 44 R HN 0.230 nan 8.270 nan 0.000 0.451 45 G N 0.424 109.181 108.800 -0.072 0.000 3.088 45 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 45 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 45 G C -0.271 174.569 174.900 -0.101 0.000 1.173 45 G CA -0.310 44.795 45.100 0.009 0.000 0.779 45 G HN 0.106 nan 8.290 nan 0.000 0.540 46 D N 0.858 121.199 120.400 -0.098 0.000 2.344 46 D HA 0.125 4.765 4.640 -0.000 0.000 0.253 46 D C 1.526 177.716 176.300 -0.183 0.000 1.255 46 D CA -0.207 53.725 54.000 -0.113 0.000 0.894 46 D CB 0.408 41.176 40.800 -0.052 0.000 1.067 46 D HN 0.056 nan 8.370 nan 0.000 0.492 47 L N 2.888 123.943 121.223 -0.280 0.000 2.554 47 L HA 0.012 4.352 4.340 -0.000 0.000 0.226 47 L C 1.964 178.663 176.870 -0.285 0.000 1.137 47 L CA -0.139 54.442 54.840 -0.433 0.000 0.863 47 L CB -0.120 41.554 42.059 -0.642 0.000 0.985 47 L HN 0.511 nan 8.230 nan 0.000 0.451 48 C N -0.235 118.984 119.300 -0.135 0.000 2.457 48 C HA -0.044 4.416 4.460 -0.000 0.000 0.278 48 C C 1.562 176.543 174.990 -0.015 0.000 1.309 48 C CA -0.040 58.950 59.018 -0.046 0.000 1.735 48 C CB -0.942 26.777 27.740 -0.035 0.000 1.992 48 C HN 0.505 nan 8.230 nan 0.000 0.493 49 N N 1.478 120.164 118.700 -0.025 0.000 2.405 49 N HA 0.110 4.850 4.740 -0.000 0.000 0.260 49 N C -1.782 173.748 175.510 0.033 0.000 1.152 49 N CA -1.647 51.409 53.050 0.010 0.000 0.948 49 N CB 1.023 39.520 38.487 0.016 0.000 1.111 49 N HN 0.171 nan 8.380 nan 0.000 0.485 50 P HA -0.004 nan 4.420 nan 0.000 0.226 50 P C 0.301 177.680 177.300 0.132 0.000 1.153 50 P CA 0.845 64.006 63.100 0.102 0.000 0.777 50 P CB 0.328 32.088 31.700 0.101 0.000 0.794 51 N N -0.481 118.297 118.700 0.131 0.000 2.467 51 N HA 0.019 4.759 4.740 -0.000 0.000 0.184 51 N C 1.227 176.893 175.510 0.260 0.000 1.106 51 N CA 0.417 53.582 53.050 0.191 0.000 0.892 51 N CB -0.110 38.462 38.487 0.142 0.000 0.969 51 N HN 0.144 nan 8.380 nan 0.000 0.454 52 G N 0.119 109.016 108.800 0.163 0.000 2.599 52 G HA2 0.198 4.157 3.960 -0.000 0.000 0.264 52 G HA3 0.198 4.157 3.960 -0.000 0.000 0.264 52 G C 1.073 175.938 174.900 -0.058 0.000 1.200 52 G CA -0.507 44.661 45.100 0.114 0.000 0.896 52 G HN 0.024 nan 8.290 nan 0.000 0.536 53 V N 1.415 121.200 119.914 -0.215 0.000 2.488 53 V HA 0.026 4.145 4.120 -0.000 0.000 0.246 53 V C 2.646 178.608 176.094 -0.220 0.000 1.046 53 V CA 2.754 64.721 62.300 -0.555 0.000 1.053 53 V CB -0.747 30.805 31.823 -0.451 0.000 0.679 53 V HN 0.840 nan 8.190 nan 0.000 0.458 54 G N 0.381 109.091 108.800 -0.150 0.000 2.459 54 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 54 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 54 G C -0.190 174.677 174.900 -0.055 0.000 1.183 54 G CA 1.194 46.242 45.100 -0.086 0.000 0.776 54 G HN 0.523 nan 8.290 nan 0.000 0.552 55 P HA -0.132 nan 4.420 nan 0.000 0.216 55 P C 1.289 178.644 177.300 0.091 0.000 1.150 55 P CA 1.075 64.168 63.100 -0.012 0.000 0.837 55 P CB -0.101 31.600 31.700 0.001 0.000 0.786 56 W N 1.342 122.558 121.300 -0.140 0.000 2.355 56 W HA -0.146 4.514 4.660 0.000 0.000 0.309 56 W C 2.079 178.522 176.519 -0.127 0.000 1.206 56 W CA 1.720 58.973 57.345 -0.155 0.000 1.284 56 W CB -0.487 28.759 29.460 -0.355 0.000 1.145 56 W HN -0.204 nan 8.180 nan 0.000 0.502 57 K N -0.052 120.421 120.400 0.121 0.000 2.009 57 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 57 K C 2.012 178.594 176.600 -0.031 0.000 1.049 57 K CA 2.049 58.375 56.287 0.065 0.000 0.929 57 K CB -0.915 31.753 32.500 0.281 0.000 0.714 57 K HN 0.286 nan 8.250 nan 0.000 0.440 58 L N 0.386 121.655 121.223 0.077 0.000 2.046 58 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 58 L C 2.748 179.599 176.870 -0.031 0.000 1.077 58 L CA 1.204 56.112 54.840 0.115 0.000 0.747 58 L CB -0.412 41.785 42.059 0.231 0.000 0.896 58 L HN 0.199 nan 8.230 nan 0.000 0.432 59 R N -0.503 119.929 120.500 -0.113 0.000 2.081 59 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 59 R C 2.473 178.524 176.300 -0.415 0.000 1.131 59 R CA 1.906 57.883 56.100 -0.205 0.000 0.960 59 R CB -0.402 29.790 30.300 -0.180 0.000 0.856 59 R HN 0.385 nan 8.270 nan 0.000 0.436 60 C N 0.346 119.211 119.300 -0.726 0.000 2.413 60 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 60 C C 2.532 176.975 174.990 -0.913 0.000 1.236 60 C CA 0.618 58.924 59.018 -1.187 0.000 1.735 60 C CB -0.942 25.572 27.740 -2.043 0.000 2.031 60 C HN 0.498 nan 8.230 nan 0.000 0.474 61 L N 1.086 122.022 121.223 -0.478 0.000 1.994 61 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 61 L C 2.926 179.753 176.870 -0.070 0.000 1.071 61 L CA 1.718 56.471 54.840 -0.145 0.000 0.745 61 L CB -0.933 41.197 42.059 0.117 0.000 0.892 61 L HN 0.325 nan 8.230 nan 0.000 0.431 62 A N -0.293 122.509 122.820 -0.030 0.000 1.873 62 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 62 A C 2.227 179.775 177.584 -0.060 0.000 1.193 62 A CA 2.021 54.072 52.037 0.024 0.000 0.629 62 A CB -0.694 18.305 19.000 -0.001 0.000 0.826 62 A HN 0.518 nan 8.150 nan 0.000 0.447 63 Q N -1.067 118.633 119.800 -0.168 0.000 2.124 63 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 63 Q C 2.182 178.028 176.000 -0.257 0.000 0.977 63 Q CA 1.881 57.576 55.803 -0.179 0.000 0.850 63 Q CB -0.406 28.211 28.738 -0.202 0.000 0.901 63 Q HN 0.721 nan 8.270 nan 0.000 0.429 64 T N 0.425 114.732 114.554 -0.410 0.000 2.777 64 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 64 T C 1.386 175.640 174.700 -0.743 0.000 1.040 64 T CA 1.048 62.729 62.100 -0.698 0.000 1.141 64 T CB -0.308 68.056 68.868 -0.841 0.000 0.868 64 T HN 0.214 nan 8.240 nan 0.000 0.444 65 F N 1.461 121.163 119.950 -0.413 0.000 2.325 65 F HA 0.122 4.649 4.527 -0.001 0.000 0.299 65 F C 2.619 178.197 175.800 -0.370 0.000 1.090 65 F CA 0.406 58.094 58.000 -0.520 0.000 1.392 65 F CB -0.321 38.352 39.000 -0.544 0.000 1.053 65 F HN 0.122 nan 8.300 nan 0.000 0.521 66 A N 0.050 122.839 122.820 -0.052 0.000 2.067 66 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 66 A C 2.215 179.787 177.584 -0.021 0.000 1.158 66 A CA 1.799 53.838 52.037 0.004 0.000 0.661 66 A CB -1.312 17.686 19.000 -0.003 0.000 0.801 66 A HN 0.417 nan 8.150 nan 0.000 0.452 67 T N -3.832 110.667 114.554 -0.092 0.000 2.962 67 T HA 0.230 4.579 4.350 -0.000 0.000 0.270 67 T C 1.683 176.383 174.700 0.001 0.000 1.088 67 T CA 1.370 63.448 62.100 -0.035 0.000 1.127 67 T CB -0.537 68.310 68.868 -0.034 0.000 0.883 67 T HN 1.678 nan 8.240 nan 0.000 0.493 68 G N 1.088 109.876 108.800 -0.021 0.000 2.184 68 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 68 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 68 G C 0.694 175.598 174.900 0.008 0.000 0.975 68 G CA 0.481 45.595 45.100 0.024 0.000 0.642 68 G HN 0.595 nan 8.290 nan 0.000 0.536 69 E N -0.750 119.440 120.200 -0.017 0.000 2.442 69 E HA 0.196 4.546 4.350 -0.000 0.000 0.195 69 E C 0.435 176.973 176.600 -0.104 0.000 1.030 69 E CA 0.553 56.982 56.400 0.048 0.000 0.869 69 E CB 0.498 30.352 29.700 0.256 0.000 0.857 69 E HN 0.357 nan 8.360 nan 0.000 0.505 70 V N 1.272 121.045 119.914 -0.236 0.000 2.275 70 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 70 V C -0.255 175.840 176.094 0.001 0.000 1.028 70 V CA -0.318 61.837 62.300 -0.241 0.000 0.810 70 V CB 1.103 32.693 31.823 -0.388 0.000 1.043 70 V HN -0.055 nan 8.190 nan 0.000 0.453 71 S N 2.591 118.293 115.700 0.003 0.000 2.685 71 S HA 1.008 5.478 4.470 -0.000 0.000 0.282 71 S C -0.133 174.373 174.600 -0.157 0.000 1.159 71 S CA 0.251 58.290 58.200 -0.268 0.000 0.833 71 S CB 2.194 65.308 63.200 -0.144 0.000 1.151 71 S HN 1.255 nan 8.310 nan 0.000 0.485 72 G N 0.964 109.551 108.800 -0.355 0.000 2.352 72 G HA2 0.196 4.155 3.960 -0.000 0.000 0.283 72 G HA3 0.196 4.155 3.960 -0.000 0.000 0.283 72 G C -0.264 174.650 174.900 0.024 0.000 1.308 72 G CA -0.049 45.052 45.100 0.002 0.000 0.892 72 G HN 0.674 nan 8.290 nan 0.000 0.504 73 R N -0.770 119.838 120.500 0.180 0.000 2.075 73 R HA 0.276 4.616 4.340 -0.000 0.000 0.220 73 R C 1.281 177.764 176.300 0.305 0.000 1.118 73 R CA 1.824 58.027 56.100 0.172 0.000 0.986 73 R CB -0.124 30.240 30.300 0.106 0.000 0.884 73 R HN 0.811 nan 8.270 nan 0.000 0.439 74 T N -1.215 113.526 114.554 0.312 0.000 2.856 74 T HA 0.548 4.897 4.350 -0.000 0.000 0.283 74 T C -0.683 174.033 174.700 0.025 0.000 1.008 74 T CA -0.843 61.362 62.100 0.176 0.000 0.997 74 T CB 1.952 70.871 68.868 0.085 0.000 0.992 74 T HN 0.115 nan 8.240 nan 0.000 0.454 75 L N 3.053 124.184 121.223 -0.153 0.000 2.408 75 L HA 0.755 5.095 4.340 -0.000 0.000 0.268 75 L C -1.593 175.156 176.870 -0.203 0.000 0.986 75 L CA -1.239 53.368 54.840 -0.389 0.000 0.820 75 L CB 1.596 43.163 42.059 -0.821 0.000 1.303 75 L HN 0.780 nan 8.230 nan 0.000 0.411 76 I N 3.323 123.790 120.570 -0.172 0.000 2.406 76 I HA 0.312 4.481 4.170 -0.000 0.000 0.290 76 I C -1.093 174.947 176.117 -0.129 0.000 0.999 76 I CA -0.540 60.689 61.300 -0.118 0.000 1.124 76 I CB 1.844 39.798 38.000 -0.077 0.000 1.289 76 I HN 0.523 nan 8.210 nan 0.000 0.441 77 D N 7.337 127.661 120.400 -0.127 0.000 2.274 77 D HA 0.321 4.961 4.640 -0.000 0.000 0.239 77 D C -0.566 175.666 176.300 -0.114 0.000 1.104 77 D CA -0.276 53.643 54.000 -0.134 0.000 0.840 77 D CB 0.982 41.686 40.800 -0.160 0.000 1.100 77 D HN 0.153 nan 8.370 nan 0.000 0.477 78 I N 3.525 124.029 120.570 -0.110 0.000 2.304 78 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 78 I C 1.312 177.366 176.117 -0.105 0.000 1.018 78 I CA -0.327 60.913 61.300 -0.100 0.000 1.260 78 I CB 0.491 38.432 38.000 -0.099 0.000 1.390 78 I HN 0.771 nan 8.210 nan 0.000 0.475 79 G N 4.626 113.363 108.800 -0.105 0.000 2.324 79 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.292 79 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.292 79 G C 0.903 175.741 174.900 -0.104 0.000 1.079 79 G CA 0.441 45.472 45.100 -0.115 0.000 1.026 79 G HN 0.616 nan 8.290 nan 0.000 0.506 80 S N -0.363 115.271 115.700 -0.111 0.000 2.383 80 S HA 0.233 4.702 4.470 -0.000 0.000 0.229 80 S C 2.438 176.979 174.600 -0.099 0.000 1.030 80 S CA 1.618 59.741 58.200 -0.129 0.000 1.002 80 S CB -0.442 62.672 63.200 -0.143 0.000 0.829 80 S HN 2.474 nan 8.310 nan 0.000 0.467 81 G N 1.749 110.496 108.800 -0.090 0.000 2.552 81 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.265 81 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.265 81 G C -2.469 172.439 174.900 0.013 0.000 1.234 81 G CA 0.044 45.109 45.100 -0.058 0.000 0.944 81 G HN 0.338 nan 8.290 nan 0.000 0.568 82 P HA 0.228 nan 4.420 nan 0.000 0.259 82 P C 0.419 177.774 177.300 0.092 0.000 1.530 82 P CA 1.232 64.418 63.100 0.143 0.000 1.022 82 P CB 0.102 31.950 31.700 0.247 0.000 1.514 83 T N -2.804 111.694 114.554 -0.092 0.000 2.912 83 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 83 T C 0.712 174.887 174.700 -0.875 0.000 1.030 83 T CA -0.559 61.254 62.100 -0.479 0.000 1.020 83 T CB 2.005 70.637 68.868 -0.392 0.000 1.056 83 T HN -0.146 nan 8.240 nan 0.000 0.480 84 V N -0.036 118.923 119.914 -1.591 0.000 3.451 84 V HA 0.216 4.336 4.120 -0.000 0.000 0.288 84 V C 1.734 177.170 176.094 -1.096 0.000 1.502 84 V CA 0.412 61.947 62.300 -1.274 0.000 1.026 84 V CB -1.597 29.317 31.823 -1.514 0.000 0.840 84 V HN 0.943 nan 8.190 nan 0.000 0.437 85 Y N 2.884 122.463 120.300 -1.201 0.000 2.241 85 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 85 Y C 2.328 178.069 175.900 -0.266 0.000 1.166 85 Y CA 2.045 59.796 58.100 -0.581 0.000 1.203 85 Y CB -0.873 37.324 38.460 -0.438 0.000 0.977 85 Y HN 0.461 nan 8.280 nan 0.000 0.529 86 Q N 1.312 120.311 119.800 -1.334 0.000 2.541 86 Q HA -0.047 4.293 4.340 -0.000 0.000 0.215 86 Q C 1.079 176.879 176.000 -0.334 0.000 0.977 86 Q CA 1.301 56.636 55.803 -0.781 0.000 0.934 86 Q CB -0.406 27.837 28.738 -0.824 0.000 0.988 86 Q HN 0.753 nan 8.270 nan 0.000 0.521 87 L N -0.113 120.905 121.223 -0.342 0.000 2.858 87 L HA 0.211 4.551 4.340 -0.000 0.000 0.251 87 L C 1.809 178.594 176.870 -0.142 0.000 1.149 87 L CA -0.194 54.518 54.840 -0.213 0.000 0.955 87 L CB 0.108 42.024 42.059 -0.239 0.000 1.289 87 L HN 0.038 nan 8.230 nan 0.000 0.542 88 L N -0.427 120.738 121.223 -0.096 0.000 2.017 88 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 88 L C 2.415 179.287 176.870 0.003 0.000 1.073 88 L CA 1.434 56.271 54.840 -0.006 0.000 0.745 88 L CB -0.273 41.834 42.059 0.080 0.000 0.894 88 L HN 0.225 nan 8.230 nan 0.000 0.432 89 S N -0.620 115.086 115.700 0.010 0.000 2.470 89 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 89 S C 2.074 176.454 174.600 -0.367 0.000 1.006 89 S CA 0.689 58.881 58.200 -0.014 0.000 0.934 89 S CB 0.065 63.371 63.200 0.177 0.000 0.778 89 S HN 0.436 nan 8.310 nan 0.000 0.517 90 A N 1.176 123.643 122.820 -0.588 0.000 1.969 90 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 90 A C 2.421 179.831 177.584 -0.289 0.000 1.169 90 A CA 1.448 52.876 52.037 -1.015 0.000 0.635 90 A CB -1.279 17.433 19.000 -0.481 0.000 0.810 90 A HN 0.788 nan 8.150 nan 0.000 0.445 91 C N -0.096 119.116 119.300 -0.146 0.000 2.432 91 C HA 0.017 4.477 4.460 -0.000 0.000 0.282 91 C C 2.675 177.635 174.990 -0.049 0.000 1.388 91 C CA 0.876 59.871 59.018 -0.038 0.000 1.777 91 C CB -1.665 26.065 27.740 -0.017 0.000 1.882 91 C HN 0.649 nan 8.230 nan 0.000 0.520 92 S N -0.831 114.795 115.700 -0.123 0.000 2.561 92 S HA 0.004 4.474 4.470 -0.000 0.000 0.225 92 S C 1.321 175.653 174.600 -0.448 0.000 0.977 92 S CA 0.655 58.696 58.200 -0.264 0.000 0.926 92 S CB -0.897 62.109 63.200 -0.324 0.000 0.769 92 S HN 0.874 nan 8.310 nan 0.000 0.533 93 H N -0.568 118.372 119.070 -0.217 0.000 2.755 93 H HA 0.400 4.955 4.556 -0.000 0.000 0.273 93 H C -0.941 173.963 175.328 -0.708 0.000 1.055 93 H CA -0.074 55.727 56.048 -0.411 0.000 1.191 93 H CB 0.401 29.892 29.762 -0.451 0.000 1.536 93 H HN 0.402 nan 8.280 nan 0.000 0.529 94 F N 1.182 121.121 119.950 -0.020 0.000 2.561 94 F HA 0.198 4.725 4.527 0.000 0.000 0.313 94 F C 1.176 176.962 175.800 -0.024 0.000 1.126 94 F CA -0.913 57.082 58.000 -0.008 0.000 0.918 94 F CB 1.892 40.890 39.000 -0.003 0.000 1.199 94 F HN -0.146 nan 8.300 nan 0.000 0.444 95 E N 0.399 120.675 120.200 0.126 0.000 2.072 95 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 95 E C -0.086 176.563 176.600 0.082 0.000 0.985 95 E CA 0.951 57.393 56.400 0.069 0.000 0.801 95 E CB 0.267 29.993 29.700 0.044 0.000 0.750 95 E HN 0.432 nan 8.360 nan 0.000 0.452 96 D N 0.537 121.005 120.400 0.113 0.000 2.440 96 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 96 D C -1.057 175.276 176.300 0.056 0.000 1.084 96 D CA -0.452 53.591 54.000 0.072 0.000 0.843 96 D CB 0.786 41.622 40.800 0.060 0.000 1.097 96 D HN -0.066 nan 8.370 nan 0.000 0.531 97 I N 2.603 123.186 120.570 0.022 0.000 2.406 97 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 97 I C 0.163 176.261 176.117 -0.031 0.000 0.999 97 I CA -0.492 60.793 61.300 -0.025 0.000 1.124 97 I CB 2.162 40.144 38.000 -0.031 0.000 1.289 97 I HN 0.127 nan 8.210 nan 0.000 0.441 98 T N 7.391 121.913 114.554 -0.053 0.000 2.767 98 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 98 T C -0.019 174.641 174.700 -0.068 0.000 0.973 98 T CA -0.439 61.632 62.100 -0.048 0.000 0.996 98 T CB 0.791 69.633 68.868 -0.044 0.000 0.927 98 T HN 0.369 nan 8.240 nan 0.000 0.456 99 M N 2.812 122.377 119.600 -0.058 0.000 2.528 99 M HA 0.594 5.074 4.480 -0.000 0.000 0.318 99 M C 0.238 176.500 176.300 -0.062 0.000 1.195 99 M CA -0.763 54.492 55.300 -0.075 0.000 1.000 99 M CB 2.029 34.586 32.600 -0.072 0.000 1.615 99 M HN 0.740 nan 8.290 nan 0.000 0.469 100 T N -1.497 113.014 114.554 -0.073 0.000 2.932 100 T HA 0.694 5.044 4.350 -0.000 0.000 0.318 100 T C -1.668 172.992 174.700 -0.068 0.000 1.265 100 T CA -0.829 61.234 62.100 -0.063 0.000 1.036 100 T CB 2.487 71.317 68.868 -0.063 0.000 1.209 100 T HN 0.724 nan 8.240 nan 0.000 0.484 101 D N -0.050 120.316 120.400 -0.056 0.000 2.648 101 D HA 0.417 5.057 4.640 -0.000 0.000 0.244 101 D C -0.072 176.212 176.300 -0.027 0.000 1.244 101 D CA -0.688 53.278 54.000 -0.056 0.000 0.772 101 D CB 1.495 42.252 40.800 -0.073 0.000 1.379 101 D HN 0.404 nan 8.370 nan 0.000 0.428 102 F N 1.485 121.324 119.950 -0.186 0.000 2.146 102 F HA 0.274 4.801 4.527 -0.000 0.000 0.298 102 F C 0.218 175.946 175.800 -0.120 0.000 1.096 102 F CA 1.009 58.908 58.000 -0.168 0.000 1.275 102 F CB 0.199 39.047 39.000 -0.253 0.000 1.008 102 F HN 0.269 nan 8.300 nan 0.000 0.480 103 L N 0.968 122.168 121.223 -0.038 0.000 2.275 103 L HA 0.161 4.501 4.340 -0.000 0.000 0.288 103 L C 1.443 178.289 176.870 -0.040 0.000 1.046 103 L CA -0.209 54.605 54.840 -0.043 0.000 0.805 103 L CB 1.387 43.474 42.059 0.047 0.000 1.193 103 L HN 0.100 nan 8.230 nan 0.000 0.426 104 E N 2.402 122.571 120.200 -0.052 0.000 2.130 104 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 104 E C 1.738 178.358 176.600 0.032 0.000 0.998 104 E CA 1.926 58.314 56.400 -0.020 0.000 0.806 104 E CB 0.228 29.914 29.700 -0.023 0.000 0.738 104 E HN 0.661 nan 8.360 nan 0.000 0.459 105 V N -0.840 119.115 119.914 0.068 0.000 2.407 105 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 105 V C 1.709 177.881 176.094 0.130 0.000 1.055 105 V CA 2.285 64.652 62.300 0.111 0.000 1.049 105 V CB -1.036 30.880 31.823 0.154 0.000 0.662 105 V HN 0.218 nan 8.190 nan 0.000 0.455 106 N N 0.391 119.163 118.700 0.120 0.000 2.142 106 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 106 N C 2.082 177.638 175.510 0.076 0.000 1.023 106 N CA 1.361 54.478 53.050 0.111 0.000 0.852 106 N CB -0.240 38.273 38.487 0.045 0.000 0.998 106 N HN 0.471 nan 8.380 nan 0.000 0.424 107 R N 0.904 121.429 120.500 0.043 0.000 2.120 107 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 107 R C 1.995 178.333 176.300 0.062 0.000 1.123 107 R CA 1.104 57.224 56.100 0.034 0.000 0.975 107 R CB -0.149 30.154 30.300 0.005 0.000 0.866 107 R HN 0.469 nan 8.270 nan 0.000 0.446 108 Q N 0.092 119.936 119.800 0.073 0.000 2.123 108 Q HA -0.161 4.178 4.340 -0.000 0.000 0.199 108 Q C 1.839 177.913 176.000 0.124 0.000 0.966 108 Q CA 0.914 56.769 55.803 0.088 0.000 0.845 108 Q CB -0.011 28.775 28.738 0.080 0.000 0.907 108 Q HN 0.164 nan 8.270 nan 0.000 0.439 109 E N 1.478 121.763 120.200 0.142 0.000 2.049 109 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 109 E C 1.884 178.618 176.600 0.224 0.000 1.007 109 E CA 1.241 57.754 56.400 0.187 0.000 0.809 109 E CB -0.340 29.477 29.700 0.194 0.000 0.749 109 E HN 0.276 nan 8.360 nan 0.000 0.450 110 L N -0.622 120.709 121.223 0.179 0.000 2.012 110 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 110 L C 2.492 179.504 176.870 0.236 0.000 1.073 110 L CA 1.399 56.356 54.840 0.195 0.000 0.748 110 L CB -0.996 41.120 42.059 0.096 0.000 0.891 110 L HN 0.320 nan 8.230 nan 0.000 0.431 111 G N -0.230 108.667 108.800 0.162 0.000 2.475 111 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 111 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 111 G C 1.748 176.741 174.900 0.154 0.000 1.125 111 G CA 0.440 45.621 45.100 0.135 0.000 0.755 111 G HN 0.304 nan 8.290 nan 0.000 0.565 112 R N -1.364 119.251 120.500 0.192 0.000 2.115 112 R HA -0.038 4.301 4.340 -0.000 0.000 0.226 112 R C 2.224 178.669 176.300 0.242 0.000 1.100 112 R CA 0.970 57.184 56.100 0.189 0.000 0.980 112 R CB -0.309 30.108 30.300 0.195 0.000 0.875 112 R HN 0.558 nan 8.270 nan 0.000 0.445 113 W N 1.516 122.906 121.300 0.149 0.000 2.443 113 W HA -0.005 4.654 4.660 -0.001 0.000 0.296 113 W C 1.741 178.335 176.519 0.125 0.000 1.202 113 W CA 0.841 58.294 57.345 0.180 0.000 1.312 113 W CB -0.280 29.328 29.460 0.247 0.000 1.120 113 W HN -0.106 nan 8.180 nan 0.000 0.536 114 L N 0.306 121.671 121.223 0.237 0.000 2.042 114 L HA -0.289 4.050 4.340 -0.000 0.000 0.210 114 L C 2.313 179.135 176.870 -0.080 0.000 1.076 114 L CA 1.638 56.509 54.840 0.052 0.000 0.749 114 L CB -0.925 41.211 42.059 0.129 0.000 0.893 114 L HN 0.049 nan 8.230 nan 0.000 0.432 115 Q N -0.343 119.443 119.800 -0.024 0.000 2.482 115 Q HA -0.123 4.217 4.340 -0.000 0.000 0.209 115 Q C 0.133 176.085 176.000 -0.080 0.000 0.961 115 Q CA 0.148 55.929 55.803 -0.037 0.000 0.945 115 Q CB 0.207 28.949 28.738 0.006 0.000 1.012 115 Q HN 0.299 nan 8.270 nan 0.000 0.515 116 E N 0.875 120.979 120.200 -0.159 0.000 2.513 116 E HA -0.197 4.153 4.350 -0.000 0.000 0.257 116 E C -1.180 175.382 176.600 -0.064 0.000 1.098 116 E CA 0.047 56.338 56.400 -0.182 0.000 0.752 116 E CB -0.635 28.965 29.700 -0.166 0.000 1.324 116 E HN 0.427 nan 8.360 nan 0.000 0.403 117 E N -0.478 119.715 120.200 -0.011 0.000 2.354 117 E HA 0.078 4.428 4.350 -0.000 0.000 0.269 117 E C -1.631 174.997 176.600 0.047 0.000 1.036 117 E CA -1.524 54.892 56.400 0.027 0.000 0.876 117 E CB 0.675 30.406 29.700 0.051 0.000 1.009 117 E HN 0.065 nan 8.360 nan 0.000 0.416 118 P HA -0.106 nan 4.420 nan 0.000 0.218 118 P C 1.242 178.571 177.300 0.049 0.000 1.149 118 P CA 0.888 64.012 63.100 0.039 0.000 0.817 118 P CB 0.150 31.866 31.700 0.027 0.000 0.785 119 G N -0.254 108.582 108.800 0.059 0.000 2.535 119 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.218 119 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.218 119 G C 0.710 175.677 174.900 0.112 0.000 1.122 119 G CA 0.419 45.563 45.100 0.072 0.000 0.769 119 G HN 0.471 nan 8.290 nan 0.000 0.549 120 A N -0.207 122.701 122.820 0.146 0.000 2.425 120 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 120 A C -0.198 177.533 177.584 0.245 0.000 1.077 120 A CA -0.694 51.495 52.037 0.253 0.000 0.781 120 A CB 0.215 19.416 19.000 0.334 0.000 1.020 120 A HN 0.277 nan 8.150 nan 0.000 0.494 121 F N 1.526 121.563 119.950 0.145 0.000 2.563 121 F HA 0.194 4.721 4.527 -0.001 0.000 0.363 121 F C 0.711 176.462 175.800 -0.081 0.000 1.123 121 F CA 0.180 58.141 58.000 -0.065 0.000 1.307 121 F CB 0.430 39.293 39.000 -0.228 0.000 1.115 121 F HN 0.647 nan 8.300 nan 0.000 0.592 122 N N 5.454 123.682 118.700 -0.786 0.000 2.420 122 N HA 0.082 4.822 4.740 -0.000 0.000 0.249 122 N C -0.619 174.628 175.510 -0.438 0.000 1.033 122 N CA -0.331 52.474 53.050 -0.407 0.000 0.944 122 N CB 0.159 38.425 38.487 -0.367 0.000 1.113 122 N HN 0.671 nan 8.380 nan 0.000 0.502 123 W N 1.805 123.241 121.300 0.227 0.000 3.278 123 W HA 0.116 4.776 4.660 -0.000 0.000 0.308 123 W C 2.097 178.738 176.519 0.203 0.000 1.253 123 W CA -0.184 57.303 57.345 0.236 0.000 1.759 123 W CB 0.039 29.534 29.460 0.059 0.000 1.093 123 W HN 0.653 nan 8.180 nan 0.000 0.648 124 S N 0.384 116.176 115.700 0.153 0.000 2.383 124 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 124 S C 1.883 176.312 174.600 -0.285 0.000 1.030 124 S CA 1.226 59.252 58.200 -0.291 0.000 1.002 124 S CB -0.433 62.175 63.200 -0.986 0.000 0.829 124 S HN 0.098 nan 8.310 nan 0.000 0.467 125 M N 0.340 119.865 119.600 -0.126 0.000 2.108 125 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 125 M C 2.103 178.399 176.300 -0.007 0.000 1.066 125 M CA 1.580 56.811 55.300 -0.114 0.000 1.107 125 M CB -1.576 30.942 32.600 -0.137 0.000 1.356 125 M HN 0.389 nan 8.290 nan 0.000 0.406 126 Y N 0.557 120.936 120.300 0.133 0.000 2.220 126 Y HA -0.101 4.448 4.550 -0.001 0.000 0.291 126 Y C 2.829 178.860 175.900 0.218 0.000 1.129 126 Y CA 1.509 59.746 58.100 0.228 0.000 1.161 126 Y CB -0.920 37.772 38.460 0.386 0.000 0.997 126 Y HN 0.245 nan 8.280 nan 0.000 0.522 127 S N -0.140 115.782 115.700 0.369 0.000 2.359 127 S HA -0.314 4.156 4.470 -0.000 0.000 0.224 127 S C 2.003 176.772 174.600 0.281 0.000 1.035 127 S CA 1.679 60.079 58.200 0.333 0.000 1.018 127 S CB -0.492 62.972 63.200 0.440 0.000 0.876 127 S HN 0.451 nan 8.310 nan 0.000 0.448 128 Q N 1.312 121.217 119.800 0.174 0.000 2.030 128 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 128 Q C 1.887 177.976 176.000 0.149 0.000 0.986 128 Q CA 2.189 58.089 55.803 0.162 0.000 0.843 128 Q CB -0.753 27.979 28.738 -0.009 0.000 0.904 128 Q HN 0.707 nan 8.270 nan 0.000 0.420 129 H N -0.551 118.543 119.070 0.039 0.000 2.387 129 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 129 H C 1.676 177.040 175.328 0.061 0.000 1.099 129 H CA 2.080 58.141 56.048 0.022 0.000 1.315 129 H CB -0.307 29.431 29.762 -0.040 0.000 1.380 129 H HN 0.411 nan 8.280 nan 0.000 0.513 130 A N -0.489 122.431 122.820 0.167 0.000 1.902 130 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 130 A C 2.746 180.370 177.584 0.066 0.000 1.181 130 A CA 1.412 53.523 52.037 0.123 0.000 0.623 130 A CB -1.200 17.906 19.000 0.176 0.000 0.818 130 A HN 0.633 nan 8.150 nan 0.000 0.443 131 C N -1.311 118.048 119.300 0.099 0.000 2.413 131 C HA -0.109 4.350 4.460 -0.000 0.000 0.276 131 C C 2.548 177.552 174.990 0.023 0.000 1.236 131 C CA 1.234 60.302 59.018 0.082 0.000 1.735 131 C CB -1.467 26.358 27.740 0.142 0.000 2.031 131 C HN 0.683 nan 8.230 nan 0.000 0.474 132 L N 1.881 123.093 121.223 -0.018 0.000 2.012 132 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 132 L C 2.232 179.034 176.870 -0.114 0.000 1.073 132 L CA 2.136 56.928 54.840 -0.080 0.000 0.748 132 L CB -0.651 41.315 42.059 -0.155 0.000 0.891 132 L HN 0.541 nan 8.230 nan 0.000 0.431 133 I N -4.257 116.214 120.570 -0.164 0.000 3.030 133 I HA -0.046 4.124 4.170 -0.000 0.000 0.270 133 I C 1.784 177.870 176.117 -0.052 0.000 1.211 133 I CA 0.795 62.017 61.300 -0.130 0.000 1.479 133 I CB -0.623 37.277 38.000 -0.166 0.000 1.105 133 I HN 0.249 nan 8.210 nan 0.000 0.447 134 E N 2.047 122.234 120.200 -0.020 0.000 2.268 134 E HA 0.019 4.368 4.350 -0.000 0.000 0.195 134 E C 1.384 177.987 176.600 0.005 0.000 0.995 134 E CA 0.663 57.069 56.400 0.010 0.000 0.836 134 E CB -0.177 29.545 29.700 0.036 0.000 0.763 134 E HN 0.752 nan 8.360 nan 0.000 0.491 135 G N 1.881 110.678 108.800 -0.005 0.000 2.295 135 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 135 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 135 G C 0.477 175.379 174.900 0.003 0.000 1.055 135 G CA 0.435 45.533 45.100 -0.004 0.000 0.922 135 G HN 0.045 nan 8.290 nan 0.000 0.503 136 K N -0.303 120.101 120.400 0.007 0.000 2.438 136 K HA 0.393 4.713 4.320 -0.000 0.000 0.205 136 K C 1.636 178.239 176.600 0.005 0.000 1.033 136 K CA 0.125 56.414 56.287 0.004 0.000 1.089 136 K CB 0.450 32.950 32.500 -0.000 0.000 0.857 136 K HN 1.421 nan 8.250 nan 0.000 0.522 137 G N 2.181 110.987 108.800 0.010 0.000 2.225 137 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 137 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 137 G C -0.064 174.846 174.900 0.016 0.000 1.024 137 G CA 0.646 45.754 45.100 0.014 0.000 0.784 137 G HN 0.440 nan 8.290 nan 0.000 0.507 138 E N 0.165 120.378 120.200 0.022 0.000 2.344 138 E HA 0.379 4.729 4.350 -0.000 0.000 0.270 138 E C 1.494 178.122 176.600 0.047 0.000 1.021 138 E CA -0.309 56.106 56.400 0.024 0.000 0.887 138 E CB 0.251 29.968 29.700 0.027 0.000 0.997 138 E HN 0.645 nan 8.360 nan 0.000 0.429 139 C N 5.151 124.458 119.300 0.013 0.000 2.595 139 C HA 0.270 4.730 4.460 -0.000 0.000 0.384 139 C C 1.836 176.856 174.990 0.050 0.000 1.289 139 C CA -0.697 58.321 59.018 -0.000 0.000 2.372 139 C CB -0.326 27.341 27.740 -0.121 0.000 2.593 139 C HN 1.064 nan 8.230 nan 0.000 0.639 140 W N 0.933 122.271 121.300 0.062 0.000 2.467 140 W HA 0.010 4.670 4.660 -0.000 0.000 0.275 140 W C 1.442 178.021 176.519 0.100 0.000 1.239 140 W CA 0.994 58.396 57.345 0.095 0.000 1.266 140 W CB -1.074 28.458 29.460 0.120 0.000 1.112 140 W HN 0.750 nan 8.180 nan 0.000 0.576 141 Q N 1.304 120.803 119.800 -0.502 0.000 2.167 141 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 141 Q C 1.677 177.599 176.000 -0.131 0.000 0.970 141 Q CA 2.143 57.687 55.803 -0.432 0.000 0.855 141 Q CB -0.443 27.885 28.738 -0.685 0.000 0.911 141 Q HN 0.130 nan 8.270 nan 0.000 0.438 142 D N 0.068 120.407 120.400 -0.101 0.000 2.117 142 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 142 D C 1.669 177.988 176.300 0.031 0.000 0.982 142 D CA 1.035 55.012 54.000 -0.038 0.000 0.828 142 D CB -0.093 40.682 40.800 -0.042 0.000 0.967 142 D HN 0.023 nan 8.370 nan 0.000 0.464 143 K N 1.409 121.862 120.400 0.089 0.000 2.009 143 K HA -0.160 4.159 4.320 -0.000 0.000 0.210 143 K C 1.784 178.494 176.600 0.183 0.000 1.049 143 K CA 1.467 57.834 56.287 0.134 0.000 0.929 143 K CB -0.208 32.406 32.500 0.191 0.000 0.714 143 K HN 0.130 nan 8.250 nan 0.000 0.440 144 E N -0.227 120.129 120.200 0.260 0.000 2.077 144 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 144 E C 2.271 178.963 176.600 0.153 0.000 0.989 144 E CA 1.087 57.687 56.400 0.333 0.000 0.800 144 E CB -0.161 29.789 29.700 0.417 0.000 0.746 144 E HN 0.299 nan 8.360 nan 0.000 0.452 145 R N 1.114 121.649 120.500 0.059 0.000 2.096 145 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 145 R C 2.365 178.677 176.300 0.019 0.000 1.127 145 R CA 1.606 57.703 56.100 -0.004 0.000 0.968 145 R CB -0.023 30.257 30.300 -0.033 0.000 0.861 145 R HN 0.159 nan 8.270 nan 0.000 0.440 146 Q N 0.008 119.834 119.800 0.043 0.000 2.123 146 Q HA -0.143 4.196 4.340 -0.000 0.000 0.199 146 Q C 2.000 178.038 176.000 0.064 0.000 0.966 146 Q CA 1.006 56.830 55.803 0.035 0.000 0.845 146 Q CB 0.025 28.774 28.738 0.019 0.000 0.907 146 Q HN 0.300 nan 8.270 nan 0.000 0.439 147 L N 1.063 122.359 121.223 0.123 0.000 2.017 147 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 147 L C 2.163 179.138 176.870 0.176 0.000 1.073 147 L CA 1.765 56.701 54.840 0.160 0.000 0.745 147 L CB -0.428 41.788 42.059 0.262 0.000 0.894 147 L HN 0.107 nan 8.230 nan 0.000 0.432 148 R N -0.750 119.852 120.500 0.169 0.000 2.127 148 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 148 R C 2.158 178.486 176.300 0.046 0.000 1.134 148 R CA 1.217 57.367 56.100 0.084 0.000 0.975 148 R CB -0.503 29.750 30.300 -0.077 0.000 0.865 148 R HN 0.530 nan 8.270 nan 0.000 0.447 149 A N 0.740 123.579 122.820 0.033 0.000 1.930 149 A HA -0.073 4.246 4.320 -0.000 0.000 0.215 149 A C 1.909 179.509 177.584 0.027 0.000 1.176 149 A CA 0.868 52.915 52.037 0.018 0.000 0.632 149 A CB -0.078 18.926 19.000 0.006 0.000 0.819 149 A HN 0.178 nan 8.150 nan 0.000 0.445 150 R N -0.749 119.773 120.500 0.038 0.000 2.280 150 R HA 0.139 4.479 4.340 -0.000 0.000 0.195 150 R C -0.304 176.017 176.300 0.036 0.000 0.935 150 R CA 0.023 56.145 56.100 0.037 0.000 1.033 150 R CB 0.145 30.469 30.300 0.039 0.000 0.964 150 R HN 0.260 nan 8.270 nan 0.000 0.489 151 V N 3.198 123.138 119.914 0.044 0.000 2.381 151 V HA -0.004 4.116 4.120 -0.000 0.000 0.257 151 V C 0.820 176.931 176.094 0.028 0.000 1.057 151 V CA 0.512 62.833 62.300 0.035 0.000 1.013 151 V CB 0.852 32.712 31.823 0.061 0.000 1.069 151 V HN 0.106 nan 8.190 nan 0.000 0.484 152 K N 4.799 125.209 120.400 0.017 0.000 2.400 152 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 152 K C 0.676 177.282 176.600 0.010 0.000 1.033 152 K CA 0.413 56.709 56.287 0.014 0.000 1.021 152 K CB 0.072 32.580 32.500 0.013 0.000 0.808 152 K HN 0.837 nan 8.250 nan 0.000 0.505 153 R N -2.021 118.483 120.500 0.007 0.000 2.833 153 R HA 0.303 4.643 4.340 -0.000 0.000 0.259 153 R C -1.635 174.662 176.300 -0.004 0.000 1.047 153 R CA -0.653 55.448 56.100 0.002 0.000 0.916 153 R CB 0.614 30.912 30.300 -0.003 0.000 1.259 153 R HN -0.230 nan 8.270 nan 0.000 0.482 154 V N 3.778 123.691 119.914 -0.002 0.000 2.378 154 V HA 0.472 4.591 4.120 -0.000 0.000 0.288 154 V C -0.151 175.932 176.094 -0.017 0.000 1.016 154 V CA -0.614 61.681 62.300 -0.009 0.000 0.840 154 V CB 1.368 33.194 31.823 0.007 0.000 0.994 154 V HN 0.525 nan 8.190 nan 0.000 0.431 155 L N 6.304 127.510 121.223 -0.028 0.000 2.333 155 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 155 L C -2.539 174.305 176.870 -0.044 0.000 1.010 155 L CA -2.193 52.627 54.840 -0.033 0.000 0.818 155 L CB 2.674 44.714 42.059 -0.032 0.000 1.306 155 L HN 0.365 nan 8.230 nan 0.000 0.430 156 P HA 0.295 nan 4.420 nan 0.000 0.271 156 P C -1.019 176.252 177.300 -0.048 0.000 1.216 156 P CA 0.074 63.130 63.100 -0.073 0.000 0.776 156 P CB 1.021 32.665 31.700 -0.094 0.000 0.881 157 I N 1.564 122.118 120.570 -0.025 0.000 2.827 157 I HA 0.451 4.620 4.170 -0.000 0.000 0.298 157 I C -1.701 174.476 176.117 0.101 0.000 1.235 157 I CA -0.671 60.634 61.300 0.007 0.000 1.021 157 I CB 2.489 40.476 38.000 -0.022 0.000 1.259 157 I HN 0.156 nan 8.210 nan 0.000 0.427 158 D N 5.402 125.849 120.400 0.078 0.000 2.476 158 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 158 D C 0.560 176.849 176.300 -0.019 0.000 1.291 158 D CA -0.399 53.663 54.000 0.104 0.000 0.939 158 D CB 1.973 42.907 40.800 0.222 0.000 1.221 158 D HN 0.335 nan 8.370 nan 0.000 0.567 159 V N 2.271 122.095 119.914 -0.150 0.000 3.141 159 V HA -0.048 4.072 4.120 -0.000 0.000 0.265 159 V C 1.413 177.515 176.094 0.013 0.000 1.126 159 V CA 1.056 63.275 62.300 -0.135 0.000 1.141 159 V CB -0.694 30.974 31.823 -0.258 0.000 0.743 159 V HN 0.517 nan 8.190 nan 0.000 0.492 160 H N -0.176 118.966 119.070 0.119 0.000 2.535 160 H HA 0.240 4.796 4.556 -0.000 0.000 0.273 160 H C 0.740 176.106 175.328 0.063 0.000 0.983 160 H CA 0.403 56.564 56.048 0.189 0.000 1.238 160 H CB 0.100 29.906 29.762 0.073 0.000 1.412 160 H HN 0.509 nan 8.280 nan 0.000 0.562 161 Q N 1.053 120.864 119.800 0.019 0.000 2.288 161 Q HA 0.102 4.442 4.340 -0.000 0.000 0.254 161 Q C -1.594 174.094 176.000 -0.520 0.000 0.932 161 Q CA -2.062 53.636 55.803 -0.174 0.000 0.902 161 Q CB 0.937 29.637 28.738 -0.063 0.000 1.203 161 Q HN 0.116 nan 8.270 nan 0.000 0.415 162 P HA -0.164 nan 4.420 nan 0.000 0.217 162 P C -0.303 176.853 177.300 -0.240 0.000 1.148 162 P CA 1.490 64.272 63.100 -0.531 0.000 0.828 162 P CB 0.375 31.928 31.700 -0.245 0.000 0.783 163 Q N -1.010 118.695 119.800 -0.159 0.000 2.560 163 Q HA 0.193 4.532 4.340 -0.000 0.000 0.238 163 Q C -1.952 174.008 176.000 -0.066 0.000 1.079 163 Q CA -1.867 53.887 55.803 -0.082 0.000 0.866 163 Q CB 0.952 29.657 28.738 -0.055 0.000 1.153 163 Q HN 0.142 nan 8.270 nan 0.000 0.530 164 P HA -0.181 nan 4.420 nan 0.000 0.218 164 P C 0.603 177.890 177.300 -0.022 0.000 1.148 164 P CA 1.262 64.344 63.100 -0.030 0.000 0.822 164 P CB 0.323 32.014 31.700 -0.016 0.000 0.784 165 L N -3.131 118.077 121.223 -0.025 0.000 2.607 165 L HA 0.322 4.662 4.340 -0.000 0.000 0.228 165 L C 1.211 178.066 176.870 -0.024 0.000 1.123 165 L CA 0.134 54.959 54.840 -0.024 0.000 0.890 165 L CB -0.654 41.391 42.059 -0.024 0.000 1.103 165 L HN 0.096 nan 8.230 nan 0.000 0.468 166 G N 0.351 109.136 108.800 -0.026 0.000 2.610 166 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.304 166 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.304 166 G C -0.586 174.300 174.900 -0.023 0.000 1.309 166 G CA -0.474 44.611 45.100 -0.025 0.000 0.906 166 G HN 0.303 nan 8.290 nan 0.000 0.521 167 A N -0.575 122.233 122.820 -0.020 0.000 2.290 167 A HA 0.820 5.140 4.320 -0.000 0.000 0.310 167 A C 1.587 179.162 177.584 -0.015 0.000 1.202 167 A CA 1.335 53.361 52.037 -0.018 0.000 0.837 167 A CB 0.561 19.552 19.000 -0.016 0.000 1.139 167 A HN 2.899 nan 8.150 nan 0.000 0.509 168 G N 2.172 110.964 108.800 -0.013 0.000 2.273 168 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.280 168 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.280 168 G C 0.558 175.451 174.900 -0.011 0.000 1.047 168 G CA 0.804 45.898 45.100 -0.011 0.000 0.869 168 G HN 2.166 nan 8.290 nan 0.000 0.502 169 S N -0.543 115.150 115.700 -0.013 0.000 2.572 169 S HA 0.412 4.882 4.470 -0.000 0.000 0.267 169 S C -0.143 174.451 174.600 -0.011 0.000 1.361 169 S CA 0.032 58.223 58.200 -0.014 0.000 1.009 169 S CB 1.053 64.243 63.200 -0.016 0.000 0.888 169 S HN 0.097 nan 8.310 nan 0.000 0.553 170 P HA 0.205 nan 4.420 nan 0.000 0.220 170 P C 0.319 177.615 177.300 -0.006 0.000 1.152 170 P CA 0.967 64.062 63.100 -0.008 0.000 0.812 170 P CB -0.357 31.337 31.700 -0.009 0.000 0.792 171 A N 1.396 124.211 122.820 -0.009 0.000 2.511 171 A HA 0.259 4.579 4.320 -0.000 0.000 0.242 171 A C -2.061 175.522 177.584 -0.002 0.000 1.069 171 A CA -0.843 51.189 52.037 -0.008 0.000 0.763 171 A CB -1.028 17.963 19.000 -0.015 0.000 1.001 171 A HN 0.061 nan 8.150 nan 0.000 0.498 172 P HA 0.194 nan 4.420 nan 0.000 0.264 172 P C -0.874 176.433 177.300 0.011 0.000 1.236 172 P CA 0.635 63.741 63.100 0.011 0.000 0.811 172 P CB 0.057 31.769 31.700 0.020 0.000 0.840 173 L N 6.077 127.305 121.223 0.008 0.000 2.325 173 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 173 L C -1.545 175.331 176.870 0.011 0.000 1.023 173 L CA -1.956 52.888 54.840 0.007 0.000 0.811 173 L CB 1.371 43.430 42.059 0.001 0.000 1.249 173 L HN 0.244 nan 8.230 nan 0.000 0.431 174 P HA 0.462 nan 4.420 nan 0.000 0.282 174 P C -0.858 176.459 177.300 0.028 0.000 1.259 174 P CA -0.538 62.572 63.100 0.015 0.000 0.826 174 P CB 1.449 33.156 31.700 0.012 0.000 1.064 175 A N 1.117 123.952 122.820 0.026 0.000 2.327 175 A HA 0.161 4.480 4.320 -0.000 0.000 0.255 175 A C 0.939 178.566 177.584 0.073 0.000 1.099 175 A CA -0.189 51.869 52.037 0.036 0.000 0.801 175 A CB -0.131 18.869 19.000 -0.001 0.000 1.062 175 A HN 0.608 nan 8.150 nan 0.000 0.496 176 D N -0.299 120.173 120.400 0.120 0.000 2.271 176 D HA 0.297 4.937 4.640 -0.000 0.000 0.206 176 D C 0.548 176.982 176.300 0.223 0.000 0.967 176 D CA 1.646 55.772 54.000 0.210 0.000 0.867 176 D CB 0.253 41.260 40.800 0.345 0.000 0.960 176 D HN 0.670 nan 8.370 nan 0.000 0.509 177 A N 0.242 123.108 122.820 0.077 0.000 2.572 177 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 177 A C -1.442 176.091 177.584 -0.086 0.000 1.072 177 A CA -0.590 51.460 52.037 0.022 0.000 0.691 177 A CB 1.357 20.325 19.000 -0.053 0.000 1.291 177 A HN 0.032 nan 8.150 nan 0.000 0.404 178 L N 1.140 122.345 121.223 -0.031 0.000 2.362 178 L HA 0.755 5.095 4.340 -0.000 0.000 0.271 178 L C -0.897 175.921 176.870 -0.087 0.000 1.002 178 L CA -1.083 53.717 54.840 -0.067 0.000 0.818 178 L CB 2.040 44.082 42.059 -0.029 0.000 1.298 178 L HN 0.475 nan 8.230 nan 0.000 0.420 179 V N 1.129 120.977 119.914 -0.110 0.000 2.735 179 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 179 V C -0.519 175.503 176.094 -0.120 0.000 1.061 179 V CA -0.426 61.808 62.300 -0.110 0.000 0.913 179 V CB 2.090 33.853 31.823 -0.100 0.000 1.005 179 V HN 0.767 nan 8.190 nan 0.000 0.428 180 S N 2.537 118.162 115.700 -0.125 0.000 2.626 180 S HA 0.768 5.238 4.470 -0.000 0.000 0.275 180 S C -0.975 173.553 174.600 -0.121 0.000 1.175 180 S CA 0.063 58.193 58.200 -0.117 0.000 0.982 180 S CB 1.289 64.419 63.200 -0.117 0.000 1.093 180 S HN 1.292 nan 8.310 nan 0.000 0.472 181 A N 3.232 126.014 122.820 -0.065 0.000 2.332 181 A HA 0.778 5.098 4.320 -0.000 0.000 0.300 181 A C -0.166 177.519 177.584 0.167 0.000 1.153 181 A CA -0.528 51.504 52.037 -0.008 0.000 0.764 181 A CB -0.307 18.821 19.000 0.213 0.000 1.174 181 A HN 1.417 nan 8.150 nan 0.000 0.467 182 F N 0.316 120.268 119.950 0.003 0.000 3.093 182 F HA -0.296 4.231 4.527 -0.000 0.000 0.287 182 F C 1.489 177.300 175.800 0.019 0.000 0.882 182 F CA 0.905 58.915 58.000 0.016 0.000 1.063 182 F CB -1.832 37.199 39.000 0.052 0.000 1.097 182 F HN 0.699 nan 8.300 nan 0.000 0.604 183 C N -0.226 119.126 119.300 0.085 0.000 2.742 183 C HA 0.176 4.636 4.460 -0.000 0.000 0.284 183 C C 2.606 177.616 174.990 0.033 0.000 1.481 183 C CA 0.856 59.887 59.018 0.022 0.000 1.809 183 C CB -1.081 26.623 27.740 -0.060 0.000 1.991 183 C HN 0.503 nan 8.230 nan 0.000 0.660 184 L N 2.226 123.449 121.223 0.000 0.000 1.991 184 L HA -0.202 4.138 4.340 -0.000 0.000 0.221 184 L C 2.900 179.903 176.870 0.222 0.000 1.079 184 L CA 2.681 57.505 54.840 -0.025 0.000 0.778 184 L CB -1.162 40.736 42.059 -0.269 0.000 0.893 184 L HN 0.644 nan 8.230 nan 0.000 0.437 185 E N 0.939 121.386 120.200 0.412 0.000 2.204 185 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 185 E C 1.927 178.713 176.600 0.310 0.000 0.989 185 E CA 1.414 58.071 56.400 0.429 0.000 0.824 185 E CB -0.196 29.715 29.700 0.351 0.000 0.756 185 E HN 0.446 nan 8.360 nan 0.000 0.477 186 A N 1.425 124.415 122.820 0.283 0.000 2.206 186 A HA 0.077 4.397 4.320 -0.000 0.000 0.211 186 A C 2.023 179.847 177.584 0.401 0.000 1.158 186 A CA 1.077 53.334 52.037 0.366 0.000 0.761 186 A CB -0.140 19.073 19.000 0.355 0.000 0.801 186 A HN 0.326 nan 8.150 nan 0.000 0.473 187 V N -4.657 115.411 119.914 0.257 0.000 3.330 187 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 187 V C 0.020 176.295 176.094 0.302 0.000 1.481 187 V CA 0.061 62.492 62.300 0.218 0.000 1.068 187 V CB -0.013 31.758 31.823 -0.087 0.000 0.935 187 V HN 0.114 nan 8.190 nan 0.000 0.453 188 S N 3.669 119.544 115.700 0.290 0.000 2.498 188 S HA 0.518 4.988 4.470 -0.000 0.000 0.324 188 S C -1.654 173.067 174.600 0.201 0.000 1.071 188 S CA -0.734 57.643 58.200 0.294 0.000 1.113 188 S CB 1.869 65.271 63.200 0.336 0.000 0.976 188 S HN 0.377 nan 8.310 nan 0.000 0.462 189 P HA -0.094 nan 4.420 nan 0.000 0.219 189 P C 0.037 177.389 177.300 0.087 0.000 1.146 189 P CA 1.443 64.598 63.100 0.092 0.000 0.808 189 P CB -0.140 31.584 31.700 0.040 0.000 0.779 190 D N -3.396 117.061 120.400 0.094 0.000 2.768 190 D HA 0.026 4.666 4.640 -0.000 0.000 0.327 190 D C 0.612 176.974 176.300 0.103 0.000 1.302 190 D CA -0.820 53.226 54.000 0.076 0.000 0.897 190 D CB 0.057 40.885 40.800 0.047 0.000 1.420 190 D HN -0.256 nan 8.370 nan 0.000 0.494 191 L N 0.845 122.102 121.223 0.057 0.000 2.046 191 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 191 L C 2.306 179.256 176.870 0.135 0.000 1.077 191 L CA 2.764 57.640 54.840 0.060 0.000 0.747 191 L CB -1.076 40.974 42.059 -0.016 0.000 0.896 191 L HN 0.669 nan 8.230 nan 0.000 0.432 192 A N -2.031 120.839 122.820 0.083 0.000 1.969 192 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 192 A C 2.516 180.145 177.584 0.075 0.000 1.169 192 A CA 1.742 53.821 52.037 0.069 0.000 0.635 192 A CB -0.902 18.121 19.000 0.039 0.000 0.810 192 A HN 0.509 nan 8.150 nan 0.000 0.445 193 S N -1.423 114.335 115.700 0.095 0.000 2.355 193 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 193 S C 1.760 176.448 174.600 0.147 0.000 1.031 193 S CA 1.470 59.731 58.200 0.102 0.000 0.993 193 S CB -0.531 62.726 63.200 0.094 0.000 0.859 193 S HN 0.600 nan 8.310 nan 0.000 0.453 194 F N 2.252 122.223 119.950 0.036 0.000 2.069 194 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 194 F C 2.516 178.299 175.800 -0.028 0.000 1.113 194 F CA 2.407 60.418 58.000 0.018 0.000 1.214 194 F CB -0.809 38.200 39.000 0.014 0.000 0.978 194 F HN 0.285 nan 8.300 nan 0.000 0.474 195 Q N 0.788 120.696 119.800 0.181 0.000 2.061 195 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 195 Q C 2.327 178.249 176.000 -0.130 0.000 0.984 195 Q CA 2.130 57.957 55.803 0.041 0.000 0.846 195 Q CB -0.361 28.432 28.738 0.091 0.000 0.902 195 Q HN 0.405 nan 8.270 nan 0.000 0.421 196 R N -0.446 119.965 120.500 -0.149 0.000 2.091 196 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 196 R C 2.280 178.142 176.300 -0.729 0.000 1.136 196 R CA 1.217 57.097 56.100 -0.367 0.000 0.959 196 R CB -0.587 29.569 30.300 -0.240 0.000 0.856 196 R HN 0.384 nan 8.270 nan 0.000 0.437 197 A N 1.324 123.889 122.820 -0.425 0.000 1.877 197 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 197 A C 2.095 179.489 177.584 -0.316 0.000 1.186 197 A CA 1.076 52.907 52.037 -0.342 0.000 0.620 197 A CB -0.520 18.333 19.000 -0.244 0.000 0.822 197 A HN 0.229 nan 8.150 nan 0.000 0.443 198 L N 0.325 121.325 121.223 -0.373 0.000 2.042 198 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 198 L C 1.634 178.436 176.870 -0.114 0.000 1.076 198 L CA 2.597 57.277 54.840 -0.267 0.000 0.749 198 L CB -0.826 41.053 42.059 -0.300 0.000 0.893 198 L HN 0.362 nan 8.230 nan 0.000 0.432 199 D N -1.234 119.075 120.400 -0.152 0.000 2.123 199 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 199 D C 2.035 178.342 176.300 0.012 0.000 0.992 199 D CA 1.853 55.808 54.000 -0.075 0.000 0.833 199 D CB -0.306 40.432 40.800 -0.103 0.000 0.954 199 D HN 0.604 nan 8.370 nan 0.000 0.455 200 H N 0.330 119.383 119.070 -0.029 0.000 2.321 200 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 200 H C 2.375 177.683 175.328 -0.033 0.000 1.087 200 H CA 1.096 57.127 56.048 -0.029 0.000 1.319 200 H CB -0.104 29.639 29.762 -0.031 0.000 1.379 200 H HN 0.239 nan 8.280 nan 0.000 0.501 201 I N -0.989 119.625 120.570 0.072 0.000 2.676 201 I HA -0.105 4.065 4.170 -0.000 0.000 0.259 201 I C 1.697 177.840 176.117 0.044 0.000 1.194 201 I CA 1.199 62.515 61.300 0.027 0.000 1.473 201 I CB -0.280 37.705 38.000 -0.025 0.000 1.096 201 I HN 0.017 nan 8.210 nan 0.000 0.443 202 T N 1.318 115.910 114.554 0.064 0.000 2.881 202 T HA -0.147 4.202 4.350 -0.000 0.000 0.270 202 T C 1.964 176.669 174.700 0.010 0.000 1.068 202 T CA 2.109 64.250 62.100 0.069 0.000 1.131 202 T CB -0.647 68.242 68.868 0.035 0.000 0.871 202 T HN 0.719 nan 8.240 nan 0.000 0.479 203 T N 0.997 115.561 114.554 0.016 0.000 2.977 203 T HA 0.043 4.392 4.350 -0.000 0.000 0.271 203 T C 1.804 176.505 174.700 0.002 0.000 1.105 203 T CA 0.696 62.798 62.100 0.003 0.000 1.116 203 T CB -0.635 68.241 68.868 0.014 0.000 0.878 203 T HN 0.371 nan 8.240 nan 0.000 0.509 204 L N -0.603 120.626 121.223 0.010 0.000 2.418 204 L HA 0.373 4.712 4.340 -0.000 0.000 0.218 204 L C 0.896 177.773 176.870 0.011 0.000 1.125 204 L CA -0.197 54.646 54.840 0.005 0.000 0.835 204 L CB -0.339 41.720 42.059 0.000 0.000 0.953 204 L HN 0.255 nan 8.230 nan 0.000 0.454 205 L N 1.270 122.504 121.223 0.019 0.000 2.334 205 L HA 0.301 4.641 4.340 -0.000 0.000 0.277 205 L C 0.570 177.446 176.870 0.010 0.000 1.075 205 L CA -0.316 54.542 54.840 0.031 0.000 0.804 205 L CB 0.995 43.096 42.059 0.069 0.000 1.174 205 L HN 0.173 nan 8.230 nan 0.000 0.438 206 R N 4.214 124.729 120.500 0.024 0.000 2.531 206 R HA 0.524 4.863 4.340 -0.000 0.000 0.273 206 R C -2.467 173.827 176.300 -0.010 0.000 1.070 206 R CA -1.523 54.584 56.100 0.011 0.000 1.112 206 R CB -0.267 30.053 30.300 0.033 0.000 1.049 206 R HN 0.412 nan 8.270 nan 0.000 0.508 207 P HA 0.038 nan 4.420 nan 0.000 0.264 207 P C 0.398 177.676 177.300 -0.037 0.000 1.193 207 P CA 1.179 64.246 63.100 -0.054 0.000 0.763 207 P CB 0.901 32.572 31.700 -0.048 0.000 0.810 208 G N 1.735 110.496 108.800 -0.065 0.000 2.199 208 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.254 208 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.254 208 G C 0.628 175.479 174.900 -0.083 0.000 0.982 208 G CA -0.117 44.944 45.100 -0.064 0.000 0.632 208 G HN 0.888 nan 8.290 nan 0.000 0.529 209 G N -0.816 107.966 108.800 -0.031 0.000 2.616 209 G HA2 0.554 4.514 3.960 -0.000 0.000 0.268 209 G HA3 0.554 4.514 3.960 -0.000 0.000 0.268 209 G C -0.428 174.454 174.900 -0.031 0.000 1.213 209 G CA -0.364 44.772 45.100 0.059 0.000 0.926 209 G HN 0.446 nan 8.290 nan 0.000 0.523 210 H N -0.827 118.368 119.070 0.208 0.000 2.524 210 H HA 0.415 4.971 4.556 -0.000 0.000 0.353 210 H C -1.037 174.381 175.328 0.150 0.000 1.136 210 H CA -0.528 55.665 56.048 0.242 0.000 1.193 210 H CB 2.422 32.374 29.762 0.317 0.000 1.558 210 H HN 0.301 nan 8.280 nan 0.000 0.515 211 L N 3.712 125.058 121.223 0.206 0.000 2.325 211 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 211 L C -1.382 175.452 176.870 -0.060 0.000 1.004 211 L CA -0.453 54.388 54.840 0.002 0.000 0.823 211 L CB 0.948 42.889 42.059 -0.197 0.000 1.236 211 L HN 0.455 nan 8.230 nan 0.000 0.415 212 L N 6.236 127.376 121.223 -0.138 0.000 2.276 212 L HA 0.472 4.811 4.340 -0.000 0.000 0.286 212 L C -0.912 175.768 176.870 -0.318 0.000 1.024 212 L CA -0.627 54.028 54.840 -0.308 0.000 0.826 212 L CB 1.449 43.338 42.059 -0.284 0.000 1.211 212 L HN 0.513 nan 8.230 nan 0.000 0.422 213 L N 5.872 126.858 121.223 -0.395 0.000 2.325 213 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 213 L C -0.556 176.139 176.870 -0.291 0.000 1.004 213 L CA -0.050 54.648 54.840 -0.236 0.000 0.823 213 L CB 1.413 43.424 42.059 -0.080 0.000 1.236 213 L HN 0.365 nan 8.230 nan 0.000 0.415 214 I N 4.146 124.490 120.570 -0.376 0.000 2.569 214 I HA 0.911 5.080 4.170 -0.000 0.000 0.296 214 I C 0.359 175.699 176.117 -1.295 0.000 1.028 214 I CA -0.615 60.288 61.300 -0.662 0.000 1.082 214 I CB 2.018 39.825 38.000 -0.322 0.000 1.264 214 I HN 0.717 nan 8.210 nan 0.000 0.429 215 G N 2.639 110.194 108.800 -2.074 0.000 2.506 215 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 215 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 215 G C -1.755 172.603 174.900 -0.904 0.000 1.425 215 G CA -0.590 43.472 45.100 -1.730 0.000 0.788 215 G HN 0.787 nan 8.290 nan 0.000 0.490 216 A N -0.410 122.386 122.820 -0.040 0.000 2.388 216 A HA 0.712 5.032 4.320 -0.000 0.000 0.257 216 A C -0.080 177.669 177.584 0.275 0.000 1.095 216 A CA -0.092 52.081 52.037 0.227 0.000 0.791 216 A CB 0.278 19.424 19.000 0.243 0.000 1.029 216 A HN 0.708 nan 8.150 nan 0.000 0.489 217 L N 1.819 123.177 121.223 0.224 0.000 2.307 217 L HA 0.378 4.718 4.340 -0.000 0.000 0.284 217 L C 0.056 176.966 176.870 0.068 0.000 1.023 217 L CA -0.433 54.511 54.840 0.174 0.000 0.810 217 L CB 1.172 43.328 42.059 0.161 0.000 1.231 217 L HN 0.831 nan 8.230 nan 0.000 0.423 218 E N 1.184 121.403 120.200 0.031 0.000 2.360 218 E HA -0.247 4.102 4.350 -0.000 0.000 0.238 218 E C -0.249 176.351 176.600 -0.001 0.000 1.186 218 E CA 0.801 57.203 56.400 0.004 0.000 0.719 218 E CB -1.047 28.648 29.700 -0.007 0.000 1.236 218 E HN 0.674 nan 8.360 nan 0.000 0.386 219 E N 0.006 120.216 120.200 0.017 0.000 2.179 219 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 219 E C 0.746 177.368 176.600 0.038 0.000 0.945 219 E CA 0.368 56.760 56.400 -0.013 0.000 0.792 219 E CB 0.826 30.530 29.700 0.007 0.000 1.125 219 E HN 0.120 nan 8.360 nan 0.000 0.397 220 S N 4.265 119.983 115.700 0.030 0.000 2.549 220 S HA 0.195 4.665 4.470 -0.000 0.000 0.225 220 S C -0.043 174.738 174.600 0.300 0.000 1.039 220 S CA -0.751 57.545 58.200 0.160 0.000 0.942 220 S CB 0.149 63.466 63.200 0.196 0.000 0.881 220 S HN 0.599 nan 8.310 nan 0.000 0.503 221 W N 0.411 121.797 121.300 0.144 0.000 3.248 221 W HA 0.668 5.328 4.660 -0.000 0.000 0.311 221 W C -2.071 174.600 176.519 0.254 0.000 1.258 221 W CA -1.642 55.795 57.345 0.154 0.000 1.191 221 W CB 0.234 29.733 29.460 0.065 0.000 1.389 221 W HN 0.163 nan 8.180 nan 0.000 0.561 222 Y N 0.380 120.894 120.300 0.357 0.000 2.597 222 Y HA 0.788 5.338 4.550 -0.000 0.000 0.340 222 Y C -1.766 174.356 175.900 0.370 0.000 1.097 222 Y CA -1.763 56.490 58.100 0.255 0.000 1.037 222 Y CB 1.506 40.034 38.460 0.114 0.000 1.305 222 Y HN 0.377 nan 8.280 nan 0.000 0.463 223 L N 2.946 124.341 121.223 0.287 0.000 2.317 223 L HA 0.837 5.177 4.340 -0.000 0.000 0.281 223 L C -0.209 176.679 176.870 0.031 0.000 1.024 223 L CA -1.185 53.714 54.840 0.099 0.000 0.810 223 L CB 2.003 44.170 42.059 0.180 0.000 1.240 223 L HN 0.953 nan 8.230 nan 0.000 0.427 224 A N 2.421 125.164 122.820 -0.128 0.000 3.297 224 A HA 0.662 4.982 4.320 -0.000 0.000 0.304 224 A C 0.512 177.971 177.584 -0.208 0.000 0.963 224 A CA 0.175 52.081 52.037 -0.220 0.000 0.935 224 A CB 0.205 18.841 19.000 -0.606 0.000 1.093 224 A HN 1.025 nan 8.150 nan 0.000 0.480 225 G N 0.641 109.381 108.800 -0.100 0.000 2.833 225 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 225 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 225 G C 0.790 175.654 174.900 -0.060 0.000 1.412 225 G CA 0.357 45.414 45.100 -0.072 0.000 0.986 225 G HN 0.351 nan 8.290 nan 0.000 0.556 226 E N 1.449 121.614 120.200 -0.058 0.000 2.122 226 E HA 0.327 4.677 4.350 -0.000 0.000 0.190 226 E C 1.771 178.330 176.600 -0.068 0.000 0.977 226 E CA 0.901 57.271 56.400 -0.050 0.000 0.820 226 E CB -0.381 29.301 29.700 -0.031 0.000 0.770 226 E HN 1.084 nan 8.360 nan 0.000 0.462 227 A N 2.195 124.965 122.820 -0.085 0.000 2.491 227 A HA 0.179 4.499 4.320 -0.000 0.000 0.261 227 A C 0.329 177.819 177.584 -0.157 0.000 1.101 227 A CA 0.038 52.008 52.037 -0.113 0.000 0.772 227 A CB -0.228 18.707 19.000 -0.108 0.000 1.043 227 A HN 0.053 nan 8.150 nan 0.000 0.501 228 R N 3.354 123.765 120.500 -0.148 0.000 2.275 228 R HA 0.555 4.895 4.340 -0.000 0.000 0.326 228 R C -1.509 174.698 176.300 -0.155 0.000 0.973 228 R CA -0.373 55.643 56.100 -0.140 0.000 0.854 228 R CB 0.270 30.491 30.300 -0.131 0.000 1.156 228 R HN 0.643 nan 8.270 nan 0.000 0.487 229 L N 3.059 124.136 121.223 -0.243 0.000 2.325 229 L HA 0.436 4.775 4.340 -0.000 0.000 0.279 229 L C 0.216 177.106 176.870 0.032 0.000 1.054 229 L CA -0.611 54.085 54.840 -0.241 0.000 0.804 229 L CB 2.028 43.751 42.059 -0.560 0.000 1.200 229 L HN 0.574 nan 8.230 nan 0.000 0.436 230 T N 2.247 116.851 114.554 0.083 0.000 2.806 230 T HA 0.508 4.858 4.350 -0.000 0.000 0.290 230 T C -0.199 174.640 174.700 0.232 0.000 0.966 230 T CA -0.353 61.850 62.100 0.172 0.000 1.060 230 T CB 1.210 70.150 68.868 0.120 0.000 0.927 230 T HN 0.238 nan 8.240 nan 0.000 0.485 231 V N 3.614 123.682 119.914 0.256 0.000 2.604 231 V HA 0.403 4.523 4.120 -0.000 0.000 0.305 231 V C 0.168 176.368 176.094 0.176 0.000 1.043 231 V CA -1.025 61.426 62.300 0.251 0.000 0.888 231 V CB 1.999 33.986 31.823 0.273 0.000 0.995 231 V HN 0.690 nan 8.190 nan 0.000 0.429 232 V N 7.601 127.609 119.914 0.156 0.000 2.446 232 V HA 0.291 4.410 4.120 -0.000 0.000 0.276 232 V C -1.881 174.240 176.094 0.046 0.000 1.030 232 V CA -1.373 60.980 62.300 0.089 0.000 1.033 232 V CB 1.268 33.135 31.823 0.073 0.000 0.993 232 V HN 0.830 nan 8.190 nan 0.000 0.477 233 P HA 0.173 nan 4.420 nan 0.000 0.270 233 P C -0.627 176.634 177.300 -0.065 0.000 1.242 233 P CA 0.288 63.389 63.100 0.002 0.000 0.768 233 P CB 0.946 32.653 31.700 0.012 0.000 0.820 234 V N 1.212 121.069 119.914 -0.095 0.000 2.815 234 V HA 0.790 4.909 4.120 -0.000 0.000 0.314 234 V C 0.223 176.230 176.094 -0.145 0.000 1.064 234 V CA -0.997 61.183 62.300 -0.200 0.000 0.952 234 V CB 1.649 33.221 31.823 -0.418 0.000 1.020 234 V HN 0.614 nan 8.190 nan 0.000 0.439 235 S N 0.650 116.246 115.700 -0.173 0.000 2.722 235 S HA 0.431 4.900 4.470 -0.000 0.000 0.292 235 S C 0.857 175.345 174.600 -0.187 0.000 1.135 235 S CA 0.221 58.345 58.200 -0.127 0.000 1.003 235 S CB 1.594 64.737 63.200 -0.095 0.000 1.067 235 S HN 1.034 nan 8.310 nan 0.000 0.546 236 E N 0.241 120.367 120.200 -0.124 0.000 2.118 236 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 236 E C 1.272 177.783 176.600 -0.148 0.000 0.992 236 E CA 1.320 57.637 56.400 -0.139 0.000 0.804 236 E CB -0.066 29.615 29.700 -0.032 0.000 0.741 236 E HN 0.660 nan 8.360 nan 0.000 0.458 237 E N 0.681 120.816 120.200 -0.109 0.000 2.107 237 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 237 E C 1.895 178.429 176.600 -0.109 0.000 0.982 237 E CA 0.833 57.181 56.400 -0.088 0.000 0.809 237 E CB -0.107 29.558 29.700 -0.060 0.000 0.756 237 E HN 0.427 nan 8.360 nan 0.000 0.459 238 E N 0.288 120.401 120.200 -0.146 0.000 2.110 238 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 238 E C 2.140 178.618 176.600 -0.204 0.000 0.988 238 E CA 0.953 57.251 56.400 -0.171 0.000 0.804 238 E CB 0.098 29.666 29.700 -0.220 0.000 0.745 238 E HN 0.004 nan 8.360 nan 0.000 0.458 239 V N 1.032 120.768 119.914 -0.297 0.000 2.295 239 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 239 V C 2.424 178.425 176.094 -0.155 0.000 1.049 239 V CA 1.885 63.995 62.300 -0.316 0.000 1.024 239 V CB -0.472 30.941 31.823 -0.683 0.000 0.648 239 V HN 0.217 nan 8.190 nan 0.000 0.447 240 R N -0.017 120.399 120.500 -0.139 0.000 2.083 240 R HA -0.267 4.073 4.340 -0.000 0.000 0.237 240 R C 2.378 178.657 176.300 -0.036 0.000 1.137 240 R CA 2.303 58.359 56.100 -0.073 0.000 0.951 240 R CB -0.270 29.996 30.300 -0.057 0.000 0.851 240 R HN 0.548 nan 8.270 nan 0.000 0.434 241 E N 0.319 120.498 120.200 -0.036 0.000 2.077 241 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 241 E C 1.672 178.284 176.600 0.019 0.000 0.989 241 E CA 1.745 58.138 56.400 -0.011 0.000 0.800 241 E CB -0.278 29.410 29.700 -0.020 0.000 0.746 241 E HN 0.428 nan 8.360 nan 0.000 0.452 242 A N 0.491 123.335 122.820 0.040 0.000 1.908 242 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 242 A C 2.345 179.985 177.584 0.093 0.000 1.181 242 A CA 1.618 53.716 52.037 0.100 0.000 0.627 242 A CB -0.812 18.339 19.000 0.252 0.000 0.818 242 A HN 0.349 nan 8.150 nan 0.000 0.445 243 L N -0.760 120.503 121.223 0.066 0.000 2.017 243 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 243 L C 2.535 179.517 176.870 0.186 0.000 1.073 243 L CA 1.123 56.022 54.840 0.098 0.000 0.745 243 L CB -0.617 41.417 42.059 -0.042 0.000 0.894 243 L HN 0.238 nan 8.230 nan 0.000 0.432 244 V N -0.270 119.696 119.914 0.086 0.000 2.343 244 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 244 V C 2.644 178.766 176.094 0.045 0.000 1.051 244 V CA 1.769 64.104 62.300 0.058 0.000 1.036 244 V CB -0.558 31.277 31.823 0.020 0.000 0.654 244 V HN 0.360 nan 8.190 nan 0.000 0.451 245 R N 0.015 120.542 120.500 0.045 0.000 2.152 245 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 245 R C 2.176 178.490 176.300 0.024 0.000 1.117 245 R CA 1.411 57.528 56.100 0.028 0.000 0.981 245 R CB -0.266 30.054 30.300 0.033 0.000 0.870 245 R HN 0.458 nan 8.270 nan 0.000 0.451 246 S N -1.549 114.189 115.700 0.064 0.000 2.575 246 S HA 0.217 4.686 4.470 -0.000 0.000 0.215 246 S C 0.706 175.232 174.600 -0.123 0.000 0.966 246 S CA 0.525 58.745 58.200 0.034 0.000 0.911 246 S CB 1.234 64.544 63.200 0.184 0.000 0.780 246 S HN 0.614 nan 8.310 nan 0.000 0.514 247 G N 0.790 109.527 108.800 -0.106 0.000 2.141 247 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.195 247 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.195 247 G C -0.357 174.353 174.900 -0.316 0.000 1.012 247 G CA -0.531 44.445 45.100 -0.207 0.000 0.696 247 G HN 0.440 nan 8.290 nan 0.000 0.508 248 Y N -0.204 120.061 120.300 -0.057 0.000 2.457 248 Y HA 0.650 5.199 4.550 -0.001 0.000 0.333 248 Y C 0.704 176.556 175.900 -0.081 0.000 1.119 248 Y CA -0.849 57.207 58.100 -0.074 0.000 1.143 248 Y CB 1.376 39.794 38.460 -0.069 0.000 1.230 248 Y HN 0.071 nan 8.280 nan 0.000 0.469 249 K N 1.707 122.146 120.400 0.065 0.000 2.211 249 K HA 0.500 4.820 4.320 -0.000 0.000 0.275 249 K C -1.394 175.177 176.600 -0.048 0.000 1.024 249 K CA -0.512 55.765 56.287 -0.016 0.000 0.887 249 K CB 0.797 33.255 32.500 -0.071 0.000 1.084 249 K HN 0.508 nan 8.250 nan 0.000 0.463 250 V N 6.469 126.348 119.914 -0.058 0.000 2.427 250 V HA 0.146 4.266 4.120 -0.000 0.000 0.268 250 V C 1.195 177.198 176.094 -0.152 0.000 1.046 250 V CA -0.289 61.956 62.300 -0.091 0.000 0.970 250 V CB 0.930 32.723 31.823 -0.050 0.000 1.001 250 V HN 0.810 nan 8.190 nan 0.000 0.476 251 R N 2.248 122.583 120.500 -0.275 0.000 2.175 251 R HA 0.243 4.582 4.340 -0.000 0.000 0.202 251 R C -0.130 176.064 176.300 -0.177 0.000 1.018 251 R CA 0.287 56.138 56.100 -0.415 0.000 1.029 251 R CB 0.355 29.996 30.300 -1.098 0.000 0.959 251 R HN 0.731 nan 8.270 nan 0.000 0.480 252 D N -0.391 120.006 120.400 -0.006 0.000 2.927 252 D HA 0.341 4.980 4.640 -0.000 0.000 0.219 252 D C -2.010 174.405 176.300 0.190 0.000 1.248 252 D CA -0.509 53.599 54.000 0.181 0.000 0.861 252 D CB 1.549 42.602 40.800 0.422 0.000 1.677 252 D HN -0.203 nan 8.370 nan 0.000 0.511 253 L N 3.891 125.229 121.223 0.191 0.000 2.491 253 L HA 0.575 4.915 4.340 -0.000 0.000 0.267 253 L C -1.262 175.770 176.870 0.269 0.000 0.971 253 L CA -0.285 54.682 54.840 0.212 0.000 0.857 253 L CB 1.125 43.250 42.059 0.110 0.000 1.226 253 L HN 0.581 nan 8.230 nan 0.000 0.408 254 R N 2.024 122.766 120.500 0.405 0.000 2.837 254 R HA 0.932 5.272 4.340 -0.000 0.000 0.271 254 R C -1.129 175.525 176.300 0.590 0.000 0.993 254 R CA -0.839 55.528 56.100 0.446 0.000 0.931 254 R CB 1.914 32.479 30.300 0.442 0.000 1.206 254 R HN 0.412 nan 8.270 nan 0.000 0.474 255 T N 1.229 116.057 114.554 0.456 0.000 2.861 255 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 255 T C -1.831 172.863 174.700 -0.009 0.000 1.003 255 T CA -0.554 61.697 62.100 0.252 0.000 0.977 255 T CB 1.069 70.019 68.868 0.137 0.000 0.996 255 T HN 0.525 nan 8.240 nan 0.000 0.448 256 Y N 3.600 123.557 120.300 -0.572 0.000 2.328 256 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 256 Y C -0.639 175.003 175.900 -0.431 0.000 0.960 256 Y CA -1.212 56.373 58.100 -0.857 0.000 1.134 256 Y CB 0.603 37.958 38.460 -1.842 0.000 1.166 256 Y HN 0.554 nan 8.280 nan 0.000 0.464 257 I N 7.597 127.735 120.570 -0.720 0.000 2.396 257 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 257 I C 0.106 175.805 176.117 -0.696 0.000 1.056 257 I CA -0.485 60.507 61.300 -0.514 0.000 1.365 257 I CB 0.877 38.669 38.000 -0.347 0.000 1.407 257 I HN 0.673 nan 8.210 nan 0.000 0.509 258 M N 10.193 129.589 119.600 -0.340 0.000 2.303 258 M HA 0.161 4.641 4.480 -0.000 0.000 0.350 258 M C -2.247 173.915 176.300 -0.230 0.000 1.518 258 M CA -1.065 54.113 55.300 -0.203 0.000 1.070 258 M CB -0.142 32.402 32.600 -0.093 0.000 1.910 258 M HN 0.219 nan 8.290 nan 0.000 0.458 259 P HA 0.206 nan 4.420 nan 0.000 0.275 259 P C -0.227 176.989 177.300 -0.140 0.000 1.228 259 P CA -0.171 62.840 63.100 -0.148 0.000 0.786 259 P CB 0.577 32.246 31.700 -0.053 0.000 0.927 260 A N 2.906 125.688 122.820 -0.063 0.000 1.917 260 A HA -0.267 4.052 4.320 -0.000 0.000 0.219 260 A C 2.000 179.561 177.584 -0.038 0.000 1.182 260 A CA 2.017 54.029 52.037 -0.042 0.000 0.633 260 A CB -1.887 17.110 19.000 -0.004 0.000 0.819 260 A HN 0.838 nan 8.150 nan 0.000 0.448 261 H N -0.741 118.310 119.070 -0.033 0.000 2.518 261 H HA 0.045 4.600 4.556 -0.000 0.000 0.289 261 H C 1.341 176.651 175.328 -0.031 0.000 1.051 261 H CA 1.418 57.449 56.048 -0.027 0.000 1.280 261 H CB -0.332 29.416 29.762 -0.024 0.000 1.380 261 H HN 0.464 nan 8.280 nan 0.000 0.566 262 L N 0.658 121.521 121.223 -0.602 0.000 2.607 262 L HA 0.110 4.449 4.340 -0.000 0.000 0.228 262 L C 0.480 177.211 176.870 -0.232 0.000 1.123 262 L CA -0.106 54.453 54.840 -0.469 0.000 0.890 262 L CB 0.280 42.035 42.059 -0.508 0.000 1.103 262 L HN 0.089 nan 8.230 nan 0.000 0.468 263 Q N 0.974 120.675 119.800 -0.165 0.000 2.406 263 Q HA 0.100 4.440 4.340 -0.000 0.000 0.242 263 Q C 0.733 176.691 176.000 -0.069 0.000 1.036 263 Q CA 0.011 55.745 55.803 -0.114 0.000 0.904 263 Q CB 0.790 29.473 28.738 -0.092 0.000 1.244 263 Q HN 0.200 nan 8.270 nan 0.000 0.478 264 T N -0.002 114.512 114.554 -0.066 0.000 3.085 264 T HA 0.396 4.746 4.350 -0.000 0.000 0.264 264 T C 1.116 175.829 174.700 0.022 0.000 1.019 264 T CA 0.087 62.171 62.100 -0.027 0.000 0.910 264 T CB 0.375 69.215 68.868 -0.046 0.000 1.059 264 T HN 0.778 nan 8.240 nan 0.000 0.542 265 G N 1.436 110.267 108.800 0.052 0.000 2.176 265 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.253 265 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.253 265 G C 0.934 175.997 174.900 0.272 0.000 0.979 265 G CA 0.520 45.728 45.100 0.181 0.000 0.641 265 G HN 1.306 nan 8.290 nan 0.000 0.530 266 V N -1.451 118.528 119.914 0.108 0.000 3.306 266 V HA 0.491 4.610 4.120 -0.000 0.000 0.264 266 V C 0.448 176.569 176.094 0.044 0.000 1.149 266 V CA 1.536 63.915 62.300 0.132 0.000 1.143 266 V CB -0.432 31.407 31.823 0.026 0.000 0.767 266 V HN 0.988 nan 8.190 nan 0.000 0.476 267 D N -0.889 119.288 120.400 -0.372 0.000 2.809 267 D HA 0.191 4.831 4.640 -0.000 0.000 0.336 267 D C -0.792 174.832 176.300 -1.126 0.000 1.367 267 D CA 0.199 53.585 54.000 -1.023 0.000 0.815 267 D CB 0.049 40.613 40.800 -0.394 0.000 1.381 267 D HN 0.144 nan 8.370 nan 0.000 0.471 268 D N -0.312 119.411 120.400 -1.128 0.000 2.623 268 D HA 0.162 4.801 4.640 -0.000 0.000 0.252 268 D C 0.051 176.163 176.300 -0.314 0.000 1.294 268 D CA -0.418 53.226 54.000 -0.594 0.000 0.824 268 D CB -0.110 40.390 40.800 -0.501 0.000 1.070 268 D HN 0.284 nan 8.370 nan 0.000 0.487 269 V N 1.303 121.051 119.914 -0.275 0.000 2.617 269 V HA -0.034 4.086 4.120 -0.000 0.000 0.304 269 V C 0.866 176.899 176.094 -0.101 0.000 1.040 269 V CA 0.498 62.716 62.300 -0.136 0.000 1.149 269 V CB 0.851 32.614 31.823 -0.100 0.000 0.914 269 V HN 0.061 nan 8.190 nan 0.000 0.487 270 K N 5.038 125.403 120.400 -0.059 0.000 2.348 270 K HA 0.384 4.703 4.320 -0.000 0.000 0.194 270 K C 0.507 177.073 176.600 -0.058 0.000 1.052 270 K CA 0.940 57.191 56.287 -0.060 0.000 1.004 270 K CB 0.866 33.339 32.500 -0.045 0.000 0.873 270 K HN 0.884 nan 8.250 nan 0.000 0.523 271 G N -0.087 108.704 108.800 -0.013 0.000 2.506 271 G HA2 0.448 4.407 3.960 -0.000 0.000 0.292 271 G HA3 0.448 4.407 3.960 -0.000 0.000 0.292 271 G C -1.724 173.227 174.900 0.085 0.000 1.425 271 G CA -0.577 44.523 45.100 -0.000 0.000 0.788 271 G HN -0.161 nan 8.290 nan 0.000 0.490 272 V N 0.290 120.251 119.914 0.079 0.000 2.735 272 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 272 V C -0.646 175.543 176.094 0.157 0.000 1.061 272 V CA -0.744 61.619 62.300 0.105 0.000 0.913 272 V CB 1.368 33.280 31.823 0.147 0.000 1.005 272 V HN 0.904 nan 8.190 nan 0.000 0.428 273 F N 2.394 122.459 119.950 0.192 0.000 2.507 273 F HA 0.883 5.409 4.527 -0.000 0.000 0.327 273 F C -1.173 174.875 175.800 0.414 0.000 1.068 273 F CA -1.618 56.553 58.000 0.285 0.000 0.965 273 F CB 1.535 40.611 39.000 0.127 0.000 1.192 273 F HN 0.401 nan 8.300 nan 0.000 0.476 274 F N 2.167 122.413 119.950 0.494 0.000 2.536 274 F HA 0.796 5.323 4.527 -0.001 0.000 0.322 274 F C -1.312 174.647 175.800 0.264 0.000 1.144 274 F CA -0.885 57.254 58.000 0.232 0.000 0.924 274 F CB 1.348 40.346 39.000 -0.004 0.000 1.181 274 F HN 0.942 nan 8.300 nan 0.000 0.438 275 A N 5.399 128.011 122.820 -0.346 0.000 2.331 275 A HA 0.566 4.886 4.320 -0.000 0.000 0.320 275 A C -2.235 175.100 177.584 -0.416 0.000 1.138 275 A CA -0.460 51.457 52.037 -0.200 0.000 0.790 275 A CB 0.596 19.568 19.000 -0.047 0.000 1.206 275 A HN 0.820 nan 8.150 nan 0.000 0.470 276 W N 3.360 124.469 121.300 -0.318 0.000 2.294 276 W HA 0.673 5.333 4.660 -0.001 0.000 0.314 276 W C -0.548 175.910 176.519 -0.102 0.000 1.044 276 W CA -1.236 55.986 57.345 -0.205 0.000 1.284 276 W CB 0.917 30.366 29.460 -0.017 0.000 1.231 276 W HN 0.931 nan 8.180 nan 0.000 0.419 277 A N 5.331 128.208 122.820 0.096 0.000 2.386 277 A HA 0.647 4.967 4.320 -0.000 0.000 0.311 277 A C -1.406 176.208 177.584 0.051 0.000 1.068 277 A CA -0.751 51.234 52.037 -0.086 0.000 0.743 277 A CB 1.890 20.708 19.000 -0.302 0.000 1.258 277 A HN 0.606 nan 8.150 nan 0.000 0.429 278 Q N 1.543 121.349 119.800 0.010 0.000 2.331 278 Q HA 0.375 4.715 4.340 -0.000 0.000 0.267 278 Q C -0.602 175.439 176.000 0.069 0.000 1.006 278 Q CA -0.621 55.135 55.803 -0.079 0.000 0.818 278 Q CB 1.210 29.749 28.738 -0.332 0.000 1.276 278 Q HN 0.704 nan 8.270 nan 0.000 0.450 279 K N 3.213 123.634 120.400 0.035 0.000 2.436 279 K HA 0.091 4.411 4.320 -0.000 0.000 0.282 279 K C -0.710 175.775 176.600 -0.192 0.000 1.044 279 K CA -0.260 55.883 56.287 -0.239 0.000 1.028 279 K CB 0.515 32.854 32.500 -0.269 0.000 0.919 279 K HN 0.471 nan 8.250 nan 0.000 0.474 280 V N 3.905 123.693 119.914 -0.210 0.000 2.599 280 V HA 0.302 4.422 4.120 -0.000 0.000 0.300 280 V C 0.988 177.008 176.094 -0.124 0.000 1.034 280 V CA 1.148 63.365 62.300 -0.139 0.000 1.115 280 V CB 0.453 32.202 31.823 -0.123 0.000 0.934 280 V HN 1.084 nan 8.190 nan 0.000 0.485 281 G N 0.000 108.748 108.800 -0.086 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 45.060 45.100 -0.066 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925