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 3kr1_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.727 177.584 0.238 0.000 1.274 24 A CA 0.000 52.160 52.037 0.205 0.000 0.836 24 A CB 0.000 19.048 19.000 0.080 0.000 0.831 25 S N 1.285 117.082 115.700 0.160 0.000 2.440 25 S HA -0.047 4.424 4.470 0.001 0.000 0.240 25 S C 2.022 176.705 174.600 0.138 0.000 1.014 25 S CA 1.579 59.872 58.200 0.155 0.000 0.980 25 S CB -0.368 62.892 63.200 0.100 0.000 0.775 25 S HN 1.197 nan 8.310 nan 0.000 0.499 26 A N 0.219 123.095 122.820 0.094 0.000 2.024 26 A HA -0.110 4.210 4.320 0.001 0.000 0.220 26 A C 1.699 179.283 177.584 0.001 0.000 1.164 26 A CA 1.173 53.211 52.037 0.002 0.000 0.643 26 A CB -0.817 18.129 19.000 -0.089 0.000 0.806 26 A HN 0.590 nan 8.150 nan 0.000 0.451 27 Y N -0.162 120.217 120.300 0.132 0.000 2.574 27 Y HA -0.118 4.433 4.550 0.001 0.000 0.294 27 Y C 2.364 178.392 175.900 0.214 0.000 1.142 27 Y CA 1.102 59.314 58.100 0.186 0.000 1.314 27 Y CB 0.176 38.718 38.460 0.138 0.000 0.991 27 Y HN 0.309 nan 8.280 nan 0.000 0.555 28 Q N -0.135 119.837 119.800 0.287 0.000 2.436 28 Q HA -0.043 4.298 4.340 0.001 0.000 0.209 28 Q C 1.543 177.643 176.000 0.167 0.000 0.965 28 Q CA 0.957 56.886 55.803 0.210 0.000 0.910 28 Q CB -0.030 28.802 28.738 0.156 0.000 0.980 28 Q HN 0.523 nan 8.270 nan 0.000 0.491 29 R N -1.072 119.518 120.500 0.150 0.000 2.334 29 R HA 0.139 4.480 4.340 0.001 0.000 0.212 29 R C 0.128 176.503 176.300 0.125 0.000 0.897 29 R CA -0.424 55.735 56.100 0.099 0.000 1.056 29 R CB 0.244 30.565 30.300 0.034 0.000 1.046 29 R HN 0.044 nan 8.270 nan 0.000 0.513 30 F N 3.201 123.174 119.950 0.038 0.000 2.593 30 F HA -0.085 4.442 4.527 0.001 0.000 0.393 30 F C -0.009 175.840 175.800 0.082 0.000 1.037 30 F CA 0.522 58.555 58.000 0.054 0.000 1.195 30 F CB 0.398 39.490 39.000 0.153 0.000 1.034 30 F HN -0.047 nan 8.300 nan 0.000 0.552 31 E N 8.448 128.525 120.200 -0.204 0.000 2.092 31 E HA 0.156 4.507 4.350 0.001 0.000 0.271 31 E C -1.954 174.589 176.600 -0.096 0.000 0.919 31 E CA -1.773 54.597 56.400 -0.050 0.000 0.760 31 E CB 1.259 30.931 29.700 -0.046 0.000 1.106 31 E HN 0.445 nan 8.360 nan 0.000 0.408 32 P HA -0.212 nan 4.420 nan 0.000 0.215 32 P C 1.237 178.641 177.300 0.173 0.000 1.157 32 P CA 1.068 64.347 63.100 0.298 0.000 0.874 32 P CB 0.279 32.154 31.700 0.293 0.000 0.790 33 R N -0.542 120.027 120.500 0.114 0.000 2.091 33 R HA -0.062 4.278 4.340 0.001 0.000 0.238 33 R C 2.202 178.533 176.300 0.051 0.000 1.136 33 R CA 1.801 57.954 56.100 0.089 0.000 0.959 33 R CB -1.536 28.816 30.300 0.087 0.000 0.856 33 R HN 0.175 nan 8.270 nan 0.000 0.437 34 A N -0.080 122.749 122.820 0.015 0.000 1.969 34 A HA -0.184 4.137 4.320 0.001 0.000 0.218 34 A C 2.025 179.603 177.584 -0.011 0.000 1.169 34 A CA 0.987 53.014 52.037 -0.016 0.000 0.635 34 A CB -0.603 18.366 19.000 -0.052 0.000 0.810 34 A HN 0.401 nan 8.150 nan 0.000 0.445 35 Y N 0.478 120.692 120.300 -0.144 0.000 2.163 35 Y HA -0.119 4.431 4.550 0.001 0.000 0.288 35 Y C 1.926 177.840 175.900 0.023 0.000 1.136 35 Y CA 1.755 59.814 58.100 -0.070 0.000 1.147 35 Y CB -0.354 38.084 38.460 -0.036 0.000 0.987 35 Y HN 0.208 nan 8.280 nan 0.000 0.509 36 L N -0.043 121.171 121.223 -0.014 0.000 2.012 36 L HA -0.254 4.086 4.340 0.001 0.000 0.210 36 L C 2.761 179.553 176.870 -0.130 0.000 1.073 36 L CA 1.909 56.631 54.840 -0.197 0.000 0.748 36 L CB -0.594 41.177 42.059 -0.481 0.000 0.891 36 L HN 0.143 nan 8.230 nan 0.000 0.431 37 R N 0.223 120.696 120.500 -0.046 0.000 2.083 37 R HA -0.178 4.163 4.340 0.001 0.000 0.237 37 R C 2.124 178.372 176.300 -0.086 0.000 1.137 37 R CA 1.890 57.984 56.100 -0.011 0.000 0.951 37 R CB -0.124 30.181 30.300 0.008 0.000 0.851 37 R HN 0.371 nan 8.270 nan 0.000 0.434 38 N N 0.325 118.940 118.700 -0.142 0.000 2.223 38 N HA -0.113 4.628 4.740 0.001 0.000 0.185 38 N C 0.729 176.052 175.510 -0.312 0.000 1.016 38 N CA 1.195 54.137 53.050 -0.180 0.000 0.863 38 N CB -0.090 38.312 38.487 -0.141 0.000 0.983 38 N HN 0.362 nan 8.380 nan 0.000 0.429 39 N N -1.414 116.988 118.700 -0.497 0.000 2.239 39 N HA 0.090 4.830 4.740 0.001 0.000 0.208 39 N C -0.048 174.848 175.510 -1.023 0.000 1.200 39 N CA 0.182 52.721 53.050 -0.851 0.000 0.895 39 N CB 0.578 38.296 38.487 -1.281 0.000 1.085 39 N HN 0.269 nan 8.380 nan 0.000 0.500 40 Y N 0.302 120.462 120.300 -0.233 0.000 2.707 40 Y HA 0.559 5.110 4.550 0.001 0.000 0.249 40 Y C 0.413 176.354 175.900 0.068 0.000 1.166 40 Y CA -0.560 57.485 58.100 -0.091 0.000 1.184 40 Y CB 0.913 39.201 38.460 -0.287 0.000 1.240 40 Y HN -0.094 nan 8.280 nan 0.000 0.547 41 A N 0.186 123.052 122.820 0.077 0.000 2.386 41 A HA 0.765 5.086 4.320 0.001 0.000 0.308 41 A C -2.792 174.790 177.584 -0.004 0.000 1.128 41 A CA -2.164 49.916 52.037 0.071 0.000 0.789 41 A CB 0.804 19.841 19.000 0.063 0.000 1.325 41 A HN -0.125 nan 8.150 nan 0.000 0.437 42 P HA 0.038 nan 4.420 nan 0.000 0.266 42 P C -1.698 175.583 177.300 -0.032 0.000 1.186 42 P CA -0.396 62.689 63.100 -0.025 0.000 0.767 42 P CB 0.257 31.944 31.700 -0.021 0.000 0.820 43 P HA 0.042 nan 4.420 nan 0.000 0.224 43 P C 1.140 178.415 177.300 -0.041 0.000 1.157 43 P CA 1.085 64.180 63.100 -0.010 0.000 0.799 43 P CB 0.332 32.053 31.700 0.035 0.000 0.809 44 R N -0.057 120.386 120.500 -0.095 0.000 2.159 44 R HA -0.019 4.322 4.340 0.001 0.000 0.237 44 R C 2.212 178.448 176.300 -0.106 0.000 1.131 44 R CA 1.462 57.476 56.100 -0.143 0.000 0.982 44 R CB -0.774 29.380 30.300 -0.244 0.000 0.868 44 R HN 0.242 nan 8.270 nan 0.000 0.453 45 G N 0.121 108.889 108.800 -0.054 0.000 3.189 45 G HA2 -0.094 3.867 3.960 0.001 0.000 0.225 45 G HA3 -0.094 3.867 3.960 0.001 0.000 0.225 45 G C -0.492 174.355 174.900 -0.088 0.000 1.159 45 G CA -0.358 44.755 45.100 0.022 0.000 0.763 45 G HN 0.130 nan 8.290 nan 0.000 0.549 46 D N 0.576 120.918 120.400 -0.096 0.000 2.325 46 D HA 0.230 4.871 4.640 0.001 0.000 0.251 46 D C 1.357 177.538 176.300 -0.198 0.000 1.196 46 D CA -0.279 53.647 54.000 -0.123 0.000 0.866 46 D CB 0.739 41.502 40.800 -0.061 0.000 1.101 46 D HN 0.010 nan 8.370 nan 0.000 0.476 47 L N 3.144 124.165 121.223 -0.337 0.000 2.607 47 L HA 0.093 4.434 4.340 0.001 0.000 0.228 47 L C 1.849 178.489 176.870 -0.384 0.000 1.123 47 L CA -0.297 54.206 54.840 -0.562 0.000 0.890 47 L CB -0.006 41.354 42.059 -1.165 0.000 1.103 47 L HN 0.545 nan 8.230 nan 0.000 0.468 48 C N -0.182 119.038 119.300 -0.134 0.000 2.446 48 C HA -0.088 4.373 4.460 0.001 0.000 0.277 48 C C 1.573 176.582 174.990 0.031 0.000 1.275 48 C CA 0.214 59.245 59.018 0.022 0.000 1.727 48 C CB -0.901 26.850 27.740 0.018 0.000 2.010 48 C HN 0.495 nan 8.230 nan 0.000 0.486 49 N N 1.165 119.866 118.700 0.002 0.000 2.442 49 N HA 0.095 4.836 4.740 0.001 0.000 0.265 49 N C -1.945 173.591 175.510 0.043 0.000 1.138 49 N CA -1.175 51.892 53.050 0.028 0.000 0.956 49 N CB 1.267 39.774 38.487 0.034 0.000 1.067 49 N HN 0.187 nan 8.380 nan 0.000 0.474 50 P HA 0.075 nan 4.420 nan 0.000 0.233 50 P C 0.192 177.563 177.300 0.119 0.000 1.167 50 P CA 0.632 63.782 63.100 0.084 0.000 0.770 50 P CB 0.387 32.138 31.700 0.085 0.000 0.837 51 N N -0.502 118.278 118.700 0.133 0.000 2.336 51 N HA 0.062 4.802 4.740 0.001 0.000 0.189 51 N C 1.129 176.797 175.510 0.263 0.000 1.113 51 N CA 0.267 53.440 53.050 0.204 0.000 0.858 51 N CB 0.010 38.596 38.487 0.166 0.000 0.970 51 N HN 0.110 nan 8.380 nan 0.000 0.471 52 G N -0.095 108.798 108.800 0.155 0.000 2.634 52 G HA2 0.170 4.131 3.960 0.001 0.000 0.255 52 G HA3 0.170 4.131 3.960 0.001 0.000 0.255 52 G C 1.136 175.970 174.900 -0.111 0.000 1.205 52 G CA -0.496 44.658 45.100 0.091 0.000 0.884 52 G HN 0.042 nan 8.290 nan 0.000 0.549 53 V N 1.466 121.218 119.914 -0.271 0.000 2.515 53 V HA -0.016 4.104 4.120 0.001 0.000 0.250 53 V C 2.611 178.572 176.094 -0.221 0.000 1.058 53 V CA 2.889 64.825 62.300 -0.607 0.000 1.064 53 V CB -0.776 30.821 31.823 -0.376 0.000 0.675 53 V HN 0.839 nan 8.190 nan 0.000 0.461 54 G N 0.231 108.955 108.800 -0.127 0.000 2.453 54 G HA2 -0.172 3.788 3.960 0.001 0.000 0.215 54 G HA3 -0.172 3.788 3.960 0.001 0.000 0.215 54 G C -0.184 174.694 174.900 -0.036 0.000 1.201 54 G CA 1.130 46.196 45.100 -0.056 0.000 0.784 54 G HN 0.532 nan 8.290 nan 0.000 0.545 55 P HA -0.129 nan 4.420 nan 0.000 0.216 55 P C 1.299 178.617 177.300 0.030 0.000 1.150 55 P CA 1.042 64.132 63.100 -0.017 0.000 0.837 55 P CB -0.107 31.592 31.700 -0.002 0.000 0.786 56 W N 1.412 122.613 121.300 -0.165 0.000 2.335 56 W HA -0.167 4.494 4.660 0.000 0.000 0.311 56 W C 2.080 178.513 176.519 -0.143 0.000 1.213 56 W CA 1.755 58.998 57.345 -0.169 0.000 1.274 56 W CB -0.463 28.790 29.460 -0.345 0.000 1.148 56 W HN -0.196 nan 8.180 nan 0.000 0.498 57 K N -0.085 120.398 120.400 0.138 0.000 2.032 57 K HA -0.205 4.115 4.320 0.001 0.000 0.209 57 K C 2.029 178.578 176.600 -0.085 0.000 1.048 57 K CA 1.959 58.277 56.287 0.052 0.000 0.927 57 K CB -0.775 31.899 32.500 0.290 0.000 0.712 57 K HN 0.283 nan 8.250 nan 0.000 0.441 58 L N 0.298 121.529 121.223 0.013 0.000 2.083 58 L HA -0.172 4.168 4.340 0.001 0.000 0.209 58 L C 2.699 179.512 176.870 -0.096 0.000 1.083 58 L CA 1.101 55.962 54.840 0.035 0.000 0.752 58 L CB -0.346 41.774 42.059 0.102 0.000 0.899 58 L HN 0.188 nan 8.230 nan 0.000 0.433 59 R N -0.660 119.730 120.500 -0.183 0.000 2.073 59 R HA -0.174 4.166 4.340 0.001 0.000 0.234 59 R C 2.509 178.560 176.300 -0.415 0.000 1.134 59 R CA 1.861 57.816 56.100 -0.241 0.000 0.952 59 R CB -0.410 29.748 30.300 -0.238 0.000 0.850 59 R HN 0.391 nan 8.270 nan 0.000 0.433 60 C N 0.458 119.328 119.300 -0.716 0.000 2.398 60 C HA -0.127 4.333 4.460 0.001 0.000 0.276 60 C C 2.570 177.001 174.990 -0.931 0.000 1.222 60 C CA 0.761 59.105 59.018 -1.123 0.000 1.746 60 C CB -0.920 25.731 27.740 -1.815 0.000 2.039 60 C HN 0.488 nan 8.230 nan 0.000 0.470 61 L N 0.758 121.660 121.223 -0.535 0.000 2.027 61 L HA -0.116 4.225 4.340 0.001 0.000 0.206 61 L C 2.890 179.750 176.870 -0.015 0.000 1.074 61 L CA 1.613 56.358 54.840 -0.158 0.000 0.745 61 L CB -0.849 41.260 42.059 0.083 0.000 0.898 61 L HN 0.334 nan 8.230 nan 0.000 0.433 62 A N -0.254 122.544 122.820 -0.036 0.000 1.865 62 A HA -0.272 4.048 4.320 0.001 0.000 0.217 62 A C 2.227 179.787 177.584 -0.041 0.000 1.191 62 A CA 1.776 53.827 52.037 0.023 0.000 0.623 62 A CB -0.618 18.382 19.000 -0.001 0.000 0.826 62 A HN 0.485 nan 8.150 nan 0.000 0.444 63 Q N -0.948 118.765 119.800 -0.144 0.000 2.096 63 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 63 Q C 2.208 178.080 176.000 -0.213 0.000 0.982 63 Q CA 1.956 57.668 55.803 -0.152 0.000 0.850 63 Q CB -0.495 28.137 28.738 -0.177 0.000 0.901 63 Q HN 0.691 nan 8.270 nan 0.000 0.422 64 T N 0.586 114.930 114.554 -0.350 0.000 2.708 64 T HA -0.124 4.227 4.350 0.001 0.000 0.266 64 T C 1.419 175.694 174.700 -0.709 0.000 1.037 64 T CA 1.216 62.940 62.100 -0.627 0.000 1.146 64 T CB -0.345 68.068 68.868 -0.759 0.000 0.865 64 T HN 0.209 nan 8.240 nan 0.000 0.435 65 F N 1.377 121.075 119.950 -0.420 0.000 2.293 65 F HA 0.115 4.642 4.527 0.001 0.000 0.300 65 F C 2.583 178.170 175.800 -0.354 0.000 1.086 65 F CA 0.504 58.202 58.000 -0.504 0.000 1.375 65 F CB -0.342 38.341 39.000 -0.529 0.000 1.045 65 F HN 0.114 nan 8.300 nan 0.000 0.516 66 A N -0.067 122.735 122.820 -0.030 0.000 2.172 66 A HA -0.149 4.171 4.320 0.001 0.000 0.216 66 A C 2.197 179.777 177.584 -0.008 0.000 1.154 66 A CA 1.710 53.761 52.037 0.023 0.000 0.701 66 A CB -1.290 17.721 19.000 0.018 0.000 0.789 66 A HN 0.423 nan 8.150 nan 0.000 0.465 67 T N -4.040 110.464 114.554 -0.084 0.000 2.915 67 T HA 0.251 4.601 4.350 0.001 0.000 0.269 67 T C 1.675 176.373 174.700 -0.003 0.000 1.071 67 T CA 1.398 63.475 62.100 -0.038 0.000 1.132 67 T CB -0.449 68.391 68.868 -0.047 0.000 0.878 67 T HN 1.651 nan 8.240 nan 0.000 0.479 68 G N 1.100 109.884 108.800 -0.026 0.000 2.179 68 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 68 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 68 G C 0.636 175.545 174.900 0.015 0.000 0.977 68 G CA 0.428 45.548 45.100 0.032 0.000 0.641 68 G HN 0.606 nan 8.290 nan 0.000 0.533 69 E N -0.687 119.498 120.200 -0.025 0.000 2.447 69 E HA 0.242 4.592 4.350 0.001 0.000 0.195 69 E C 0.436 176.972 176.600 -0.106 0.000 1.028 69 E CA 0.427 56.848 56.400 0.034 0.000 0.876 69 E CB 0.707 30.527 29.700 0.200 0.000 0.885 69 E HN 0.355 nan 8.360 nan 0.000 0.500 70 V N 2.301 122.063 119.914 -0.253 0.000 2.277 70 V HA 0.211 4.331 4.120 0.001 0.000 0.269 70 V C -0.169 175.966 176.094 0.069 0.000 1.036 70 V CA -0.407 61.759 62.300 -0.224 0.000 0.821 70 V CB 0.595 32.120 31.823 -0.496 0.000 1.052 70 V HN 0.123 nan 8.190 nan 0.000 0.462 71 S N 2.652 118.417 115.700 0.110 0.000 2.671 71 S HA 1.039 5.509 4.470 0.001 0.000 0.277 71 S C -0.179 174.320 174.600 -0.168 0.000 1.165 71 S CA -0.202 57.889 58.200 -0.182 0.000 0.822 71 S CB 2.395 65.552 63.200 -0.073 0.000 1.150 71 S HN 1.503 nan 8.310 nan 0.000 0.479 72 G N 0.288 108.844 108.800 -0.406 0.000 2.332 72 G HA2 0.260 4.220 3.960 0.001 0.000 0.265 72 G HA3 0.260 4.220 3.960 0.001 0.000 0.265 72 G C -0.343 174.489 174.900 -0.114 0.000 1.329 72 G CA -0.124 44.922 45.100 -0.090 0.000 0.949 72 G HN 0.786 nan 8.290 nan 0.000 0.476 73 R N -0.778 119.804 120.500 0.137 0.000 2.191 73 R HA 0.327 4.667 4.340 0.001 0.000 0.196 73 R C 1.066 177.539 176.300 0.288 0.000 0.991 73 R CA 1.543 57.730 56.100 0.145 0.000 1.075 73 R CB 0.259 30.612 30.300 0.088 0.000 1.040 73 R HN 0.857 nan 8.270 nan 0.000 0.526 74 T N -1.204 113.552 114.554 0.336 0.000 2.887 74 T HA 0.591 4.942 4.350 0.001 0.000 0.288 74 T C -0.688 174.084 174.700 0.119 0.000 1.021 74 T CA -0.774 61.459 62.100 0.221 0.000 1.000 74 T CB 2.099 71.031 68.868 0.108 0.000 1.034 74 T HN 0.105 nan 8.240 nan 0.000 0.467 75 L N 2.258 123.437 121.223 -0.072 0.000 2.472 75 L HA 0.767 5.107 4.340 0.001 0.000 0.260 75 L C -1.906 174.862 176.870 -0.170 0.000 0.963 75 L CA -1.155 53.496 54.840 -0.314 0.000 0.829 75 L CB 1.775 43.375 42.059 -0.765 0.000 1.348 75 L HN 0.812 nan 8.230 nan 0.000 0.408 76 I N 2.823 123.302 120.570 -0.152 0.000 2.465 76 I HA 0.330 4.501 4.170 0.001 0.000 0.291 76 I C -1.272 174.777 176.117 -0.114 0.000 1.014 76 I CA -0.536 60.702 61.300 -0.103 0.000 1.093 76 I CB 1.978 39.939 38.000 -0.066 0.000 1.267 76 I HN 0.538 nan 8.210 nan 0.000 0.431 77 D N 7.142 127.476 120.400 -0.110 0.000 2.317 77 D HA 0.322 4.962 4.640 0.001 0.000 0.234 77 D C -0.567 175.672 176.300 -0.101 0.000 1.112 77 D CA -0.289 53.639 54.000 -0.120 0.000 0.840 77 D CB 0.933 41.647 40.800 -0.143 0.000 1.078 77 D HN 0.148 nan 8.370 nan 0.000 0.486 78 I N 3.656 124.168 120.570 -0.098 0.000 2.312 78 I HA 0.310 4.481 4.170 0.001 0.000 0.291 78 I C 1.335 177.396 176.117 -0.093 0.000 1.031 78 I CA -0.312 60.934 61.300 -0.089 0.000 1.293 78 I CB 0.374 38.321 38.000 -0.088 0.000 1.403 78 I HN 0.778 nan 8.210 nan 0.000 0.484 79 G N 4.647 113.392 108.800 -0.091 0.000 2.324 79 G HA2 -0.253 3.708 3.960 0.001 0.000 0.292 79 G HA3 -0.253 3.708 3.960 0.001 0.000 0.292 79 G C 0.881 175.730 174.900 -0.086 0.000 1.079 79 G CA 0.405 45.447 45.100 -0.098 0.000 1.026 79 G HN 0.621 nan 8.290 nan 0.000 0.506 80 S N -0.321 115.323 115.700 -0.094 0.000 2.400 80 S HA 0.213 4.683 4.470 0.001 0.000 0.232 80 S C 2.535 177.090 174.600 -0.074 0.000 1.025 80 S CA 1.460 59.594 58.200 -0.109 0.000 0.993 80 S CB -0.418 62.709 63.200 -0.122 0.000 0.808 80 S HN 2.441 nan 8.310 nan 0.000 0.478 81 G N 2.135 110.889 108.800 -0.077 0.000 2.582 81 G HA2 -0.274 3.687 3.960 0.001 0.000 0.288 81 G HA3 -0.274 3.687 3.960 0.001 0.000 0.288 81 G C -2.345 172.562 174.900 0.011 0.000 1.247 81 G CA 0.215 45.276 45.100 -0.065 0.000 0.972 81 G HN 0.382 nan 8.290 nan 0.000 0.557 82 P HA 0.240 nan 4.420 nan 0.000 0.259 82 P C 0.330 177.698 177.300 0.113 0.000 1.530 82 P CA 1.084 64.266 63.100 0.137 0.000 1.022 82 P CB 0.096 31.928 31.700 0.219 0.000 1.514 83 T N -2.811 111.723 114.554 -0.034 0.000 2.918 83 T HA 0.471 4.822 4.350 0.001 0.000 0.286 83 T C 0.770 175.022 174.700 -0.748 0.000 1.026 83 T CA -0.568 61.324 62.100 -0.348 0.000 1.031 83 T CB 1.970 70.675 68.868 -0.272 0.000 1.046 83 T HN -0.137 nan 8.240 nan 0.000 0.479 84 V N -0.459 118.587 119.914 -1.446 0.000 3.451 84 V HA 0.219 4.339 4.120 0.001 0.000 0.288 84 V C 1.695 177.161 176.094 -1.045 0.000 1.502 84 V CA 0.293 61.884 62.300 -1.183 0.000 1.026 84 V CB -1.663 29.341 31.823 -1.365 0.000 0.840 84 V HN 0.944 nan 8.190 nan 0.000 0.437 85 Y N 2.786 122.369 120.300 -1.196 0.000 2.256 85 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 85 Y C 2.376 178.104 175.900 -0.286 0.000 1.155 85 Y CA 1.950 59.681 58.100 -0.615 0.000 1.203 85 Y CB -0.833 37.327 38.460 -0.501 0.000 0.980 85 Y HN 0.443 nan 8.280 nan 0.000 0.530 86 Q N 1.184 120.236 119.800 -1.247 0.000 2.500 86 Q HA -0.071 4.270 4.340 0.001 0.000 0.213 86 Q C 1.275 177.072 176.000 -0.339 0.000 0.974 86 Q CA 1.398 56.740 55.803 -0.769 0.000 0.918 86 Q CB -0.399 27.848 28.738 -0.819 0.000 0.980 86 Q HN 0.730 nan 8.270 nan 0.000 0.505 87 L N -0.133 120.886 121.223 -0.340 0.000 2.766 87 L HA 0.188 4.528 4.340 0.001 0.000 0.242 87 L C 1.940 178.710 176.870 -0.166 0.000 1.136 87 L CA -0.176 54.529 54.840 -0.225 0.000 0.933 87 L CB 0.074 41.996 42.059 -0.228 0.000 1.241 87 L HN 0.053 nan 8.230 nan 0.000 0.522 88 L N -0.376 120.771 121.223 -0.127 0.000 1.989 88 L HA -0.219 4.121 4.340 0.001 0.000 0.211 88 L C 2.485 179.327 176.870 -0.046 0.000 1.071 88 L CA 1.533 56.351 54.840 -0.037 0.000 0.749 88 L CB -0.424 41.663 42.059 0.048 0.000 0.890 88 L HN 0.206 nan 8.230 nan 0.000 0.431 89 S N -0.739 114.919 115.700 -0.069 0.000 2.436 89 S HA 0.021 4.492 4.470 0.001 0.000 0.228 89 S C 2.067 176.381 174.600 -0.477 0.000 1.014 89 S CA 0.775 58.902 58.200 -0.121 0.000 0.950 89 S CB 0.005 63.219 63.200 0.024 0.000 0.784 89 S HN 0.457 nan 8.310 nan 0.000 0.504 90 A N 1.193 123.609 122.820 -0.674 0.000 1.897 90 A HA -0.137 4.183 4.320 0.001 0.000 0.215 90 A C 2.466 179.861 177.584 -0.315 0.000 1.181 90 A CA 1.478 52.878 52.037 -1.061 0.000 0.620 90 A CB -1.401 17.275 19.000 -0.540 0.000 0.821 90 A HN 0.794 nan 8.150 nan 0.000 0.443 91 C N 0.181 119.388 119.300 -0.156 0.000 2.409 91 C HA -0.046 4.414 4.460 0.001 0.000 0.284 91 C C 2.607 177.588 174.990 -0.014 0.000 1.354 91 C CA 0.995 59.996 59.018 -0.030 0.000 1.787 91 C CB -1.897 25.832 27.740 -0.018 0.000 1.900 91 C HN 0.670 nan 8.230 nan 0.000 0.520 92 S N -1.001 114.664 115.700 -0.058 0.000 2.603 92 S HA 0.063 4.534 4.470 0.001 0.000 0.220 92 S C 0.849 175.243 174.600 -0.344 0.000 0.967 92 S CA 0.666 58.766 58.200 -0.167 0.000 0.920 92 S CB -0.850 62.228 63.200 -0.203 0.000 0.773 92 S HN 0.853 nan 8.310 nan 0.000 0.529 93 H N -0.660 118.326 119.070 -0.140 0.000 2.986 93 H HA 0.478 5.035 4.556 0.001 0.000 0.267 93 H C -0.975 174.014 175.328 -0.566 0.000 1.072 93 H CA -0.243 55.632 56.048 -0.288 0.000 1.202 93 H CB 0.465 30.073 29.762 -0.256 0.000 1.535 93 H HN 0.371 nan 8.280 nan 0.000 0.522 94 F N 0.692 120.656 119.950 0.024 0.000 2.562 94 F HA 0.194 4.721 4.527 0.001 0.000 0.319 94 F C 0.849 176.646 175.800 -0.006 0.000 1.154 94 F CA -0.976 57.038 58.000 0.022 0.000 0.931 94 F CB 1.771 40.790 39.000 0.030 0.000 1.198 94 F HN 0.117 nan 8.300 nan 0.000 0.444 95 E N 0.000 120.274 120.200 0.123 0.000 2.299 95 E HA -0.057 4.293 4.350 0.001 0.000 0.193 95 E C -0.221 176.425 176.600 0.076 0.000 0.998 95 E CA 0.555 56.994 56.400 0.066 0.000 0.851 95 E CB 0.557 30.273 29.700 0.026 0.000 0.795 95 E HN 0.389 nan 8.360 nan 0.000 0.492 96 D N 1.051 121.518 120.400 0.111 0.000 2.471 96 D HA 0.292 4.932 4.640 0.001 0.000 0.245 96 D C -1.051 175.292 176.300 0.071 0.000 1.116 96 D CA -0.539 53.508 54.000 0.077 0.000 0.853 96 D CB 0.965 41.805 40.800 0.066 0.000 1.123 96 D HN 0.085 nan 8.370 nan 0.000 0.540 97 I N 2.370 122.963 120.570 0.038 0.000 2.433 97 I HA 0.222 4.392 4.170 0.001 0.000 0.292 97 I C 0.072 176.182 176.117 -0.012 0.000 1.001 97 I CA -0.563 60.737 61.300 0.001 0.000 1.119 97 I CB 2.264 40.259 38.000 -0.007 0.000 1.289 97 I HN 0.116 nan 8.210 nan 0.000 0.438 98 T N 7.188 121.723 114.554 -0.033 0.000 2.770 98 T HA 0.559 4.910 4.350 0.001 0.000 0.283 98 T C -0.116 174.555 174.700 -0.050 0.000 0.988 98 T CA -0.519 61.562 62.100 -0.031 0.000 0.957 98 T CB 0.981 69.832 68.868 -0.028 0.000 0.930 98 T HN 0.373 nan 8.240 nan 0.000 0.443 99 M N 2.830 122.405 119.600 -0.042 0.000 2.478 99 M HA 0.605 5.085 4.480 0.001 0.000 0.327 99 M C 0.207 176.478 176.300 -0.048 0.000 1.187 99 M CA -0.778 54.487 55.300 -0.057 0.000 1.022 99 M CB 1.992 34.559 32.600 -0.055 0.000 1.629 99 M HN 0.714 nan 8.290 nan 0.000 0.461 100 T N -1.628 112.892 114.554 -0.058 0.000 2.923 100 T HA 0.709 5.060 4.350 0.001 0.000 0.311 100 T C -1.580 173.086 174.700 -0.056 0.000 1.183 100 T CA -0.845 61.225 62.100 -0.050 0.000 1.020 100 T CB 2.476 71.315 68.868 -0.048 0.000 1.165 100 T HN 0.702 nan 8.240 nan 0.000 0.482 101 D N -0.196 120.176 120.400 -0.047 0.000 2.609 101 D HA 0.465 5.106 4.640 0.001 0.000 0.239 101 D C -0.093 176.197 176.300 -0.017 0.000 1.229 101 D CA -0.762 53.208 54.000 -0.049 0.000 0.808 101 D CB 1.660 42.416 40.800 -0.074 0.000 1.448 101 D HN 0.412 nan 8.370 nan 0.000 0.433 102 F N 1.460 121.304 119.950 -0.176 0.000 2.259 102 F HA 0.326 4.854 4.527 0.001 0.000 0.298 102 F C 0.027 175.756 175.800 -0.119 0.000 1.088 102 F CA 0.781 58.687 58.000 -0.157 0.000 1.358 102 F CB 0.202 39.066 39.000 -0.226 0.000 1.040 102 F HN 0.230 nan 8.300 nan 0.000 0.505 103 L N 1.016 122.173 121.223 -0.111 0.000 2.312 103 L HA 0.190 4.531 4.340 0.001 0.000 0.281 103 L C 1.390 178.200 176.870 -0.101 0.000 1.070 103 L CA -0.365 54.393 54.840 -0.137 0.000 0.805 103 L CB 1.468 43.499 42.059 -0.046 0.000 1.174 103 L HN -0.022 nan 8.230 nan 0.000 0.434 104 E N 2.386 122.529 120.200 -0.095 0.000 2.106 104 E HA -0.159 4.192 4.350 0.001 0.000 0.192 104 E C 1.596 178.199 176.600 0.006 0.000 0.984 104 E CA 1.627 57.998 56.400 -0.048 0.000 0.806 104 E CB 0.029 29.700 29.700 -0.048 0.000 0.750 104 E HN 0.542 nan 8.360 nan 0.000 0.458 105 V N -0.592 119.344 119.914 0.036 0.000 2.407 105 V HA -0.246 3.874 4.120 0.001 0.000 0.248 105 V C 1.850 178.004 176.094 0.100 0.000 1.055 105 V CA 2.253 64.603 62.300 0.084 0.000 1.049 105 V CB -1.049 30.852 31.823 0.129 0.000 0.662 105 V HN 0.203 nan 8.190 nan 0.000 0.455 106 N N 0.402 119.147 118.700 0.076 0.000 2.142 106 N HA -0.071 4.669 4.740 0.001 0.000 0.186 106 N C 2.083 177.627 175.510 0.057 0.000 1.023 106 N CA 1.242 54.336 53.050 0.073 0.000 0.852 106 N CB -0.191 38.292 38.487 -0.006 0.000 0.998 106 N HN 0.473 nan 8.380 nan 0.000 0.424 107 R N 0.892 121.408 120.500 0.027 0.000 2.120 107 R HA -0.095 4.245 4.340 0.001 0.000 0.234 107 R C 1.968 178.301 176.300 0.056 0.000 1.123 107 R CA 1.011 57.127 56.100 0.027 0.000 0.975 107 R CB -0.142 30.158 30.300 -0.000 0.000 0.866 107 R HN 0.436 nan 8.270 nan 0.000 0.446 108 Q N 0.140 119.978 119.800 0.064 0.000 2.083 108 Q HA -0.173 4.168 4.340 0.001 0.000 0.198 108 Q C 1.905 177.974 176.000 0.115 0.000 0.969 108 Q CA 1.155 57.005 55.803 0.079 0.000 0.838 108 Q CB 0.050 28.831 28.738 0.071 0.000 0.900 108 Q HN 0.165 nan 8.270 nan 0.000 0.436 109 E N 1.087 121.367 120.200 0.133 0.000 2.051 109 E HA -0.155 4.195 4.350 0.001 0.000 0.192 109 E C 1.798 178.529 176.600 0.219 0.000 0.991 109 E CA 1.018 57.525 56.400 0.179 0.000 0.799 109 E CB -0.229 29.582 29.700 0.184 0.000 0.748 109 E HN 0.257 nan 8.360 nan 0.000 0.449 110 L N -0.416 120.912 121.223 0.175 0.000 2.012 110 L HA -0.155 4.185 4.340 0.001 0.000 0.210 110 L C 2.496 179.506 176.870 0.233 0.000 1.073 110 L CA 1.434 56.388 54.840 0.190 0.000 0.748 110 L CB -1.012 41.106 42.059 0.099 0.000 0.891 110 L HN 0.359 nan 8.230 nan 0.000 0.431 111 G N -0.364 108.532 108.800 0.160 0.000 2.513 111 G HA2 -0.301 3.659 3.960 0.001 0.000 0.219 111 G HA3 -0.301 3.659 3.960 0.001 0.000 0.219 111 G C 1.722 176.717 174.900 0.158 0.000 1.160 111 G CA 0.775 45.956 45.100 0.135 0.000 0.767 111 G HN 0.294 nan 8.290 nan 0.000 0.571 112 R N -1.357 119.253 120.500 0.184 0.000 2.127 112 R HA -0.118 4.223 4.340 0.001 0.000 0.238 112 R C 2.262 178.705 176.300 0.238 0.000 1.134 112 R CA 1.426 57.637 56.100 0.185 0.000 0.975 112 R CB -0.314 30.101 30.300 0.192 0.000 0.865 112 R HN 0.610 nan 8.270 nan 0.000 0.447 113 W N 0.735 122.127 121.300 0.153 0.000 2.481 113 W HA 0.017 4.678 4.660 0.001 0.000 0.293 113 W C 1.531 178.129 176.519 0.132 0.000 1.201 113 W CA 0.663 58.121 57.345 0.188 0.000 1.328 113 W CB -0.121 29.516 29.460 0.294 0.000 1.112 113 W HN -0.090 nan 8.180 nan 0.000 0.546 114 L N 0.584 121.984 121.223 0.295 0.000 2.083 114 L HA -0.234 4.106 4.340 0.001 0.000 0.209 114 L C 2.241 179.064 176.870 -0.077 0.000 1.083 114 L CA 1.107 56.002 54.840 0.092 0.000 0.752 114 L CB -0.727 41.441 42.059 0.181 0.000 0.899 114 L HN 0.021 nan 8.230 nan 0.000 0.433 115 Q N -0.079 119.708 119.800 -0.022 0.000 2.360 115 Q HA 0.004 4.344 4.340 0.001 0.000 0.202 115 Q C 0.117 176.074 176.000 -0.072 0.000 0.915 115 Q CA 0.098 55.878 55.803 -0.039 0.000 0.943 115 Q CB 0.321 29.062 28.738 0.006 0.000 1.064 115 Q HN 0.477 nan 8.270 nan 0.000 0.511 116 E N 0.558 120.682 120.200 -0.126 0.000 2.586 116 E HA -0.218 4.133 4.350 0.001 0.000 0.259 116 E C -0.632 175.948 176.600 -0.032 0.000 1.107 116 E CA 0.460 56.784 56.400 -0.126 0.000 0.754 116 E CB -1.379 28.232 29.700 -0.147 0.000 1.335 116 E HN 0.510 nan 8.360 nan 0.000 0.411 117 E N 0.552 120.758 120.200 0.011 0.000 2.416 117 E HA 0.152 4.502 4.350 0.001 0.000 0.254 117 E C -2.189 174.440 176.600 0.049 0.000 1.241 117 E CA -1.405 55.015 56.400 0.033 0.000 0.969 117 E CB 0.283 30.014 29.700 0.051 0.000 0.999 117 E HN -0.035 nan 8.360 nan 0.000 0.481 118 P HA 0.100 nan 4.420 nan 0.000 0.275 118 P C 0.141 177.485 177.300 0.073 0.000 1.227 118 P CA 0.460 63.591 63.100 0.052 0.000 0.781 118 P CB 0.717 32.442 31.700 0.041 0.000 0.906 119 G N 1.270 110.116 108.800 0.077 0.000 2.157 119 G HA2 -0.149 3.811 3.960 0.001 0.000 0.248 119 G HA3 -0.149 3.811 3.960 0.001 0.000 0.248 119 G C 0.461 175.445 174.900 0.141 0.000 0.979 119 G CA -0.052 45.103 45.100 0.093 0.000 0.650 119 G HN 0.843 nan 8.290 nan 0.000 0.529 120 A N -0.229 122.691 122.820 0.167 0.000 2.483 120 A HA 0.556 4.876 4.320 0.001 0.000 0.238 120 A C 0.293 178.050 177.584 0.287 0.000 1.070 120 A CA 0.168 52.372 52.037 0.278 0.000 0.770 120 A CB 0.231 19.415 19.000 0.307 0.000 1.008 120 A HN 1.342 nan 8.150 nan 0.000 0.497 121 F N 1.730 121.796 119.950 0.193 0.000 2.506 121 F HA 0.226 4.754 4.527 0.001 0.000 0.351 121 F C 0.760 176.559 175.800 -0.002 0.000 1.136 121 F CA 0.025 58.008 58.000 -0.028 0.000 1.298 121 F CB 0.539 39.393 39.000 -0.244 0.000 1.145 121 F HN 0.627 nan 8.300 nan 0.000 0.593 122 N N 5.089 123.285 118.700 -0.841 0.000 2.469 122 N HA 0.054 4.795 4.740 0.001 0.000 0.239 122 N C -0.546 174.688 175.510 -0.460 0.000 1.053 122 N CA -0.258 52.531 53.050 -0.434 0.000 0.937 122 N CB -0.072 38.173 38.487 -0.403 0.000 1.163 122 N HN 0.680 nan 8.380 nan 0.000 0.509 123 W N 1.669 123.066 121.300 0.161 0.000 3.278 123 W HA 0.086 4.746 4.660 0.000 0.000 0.308 123 W C 2.101 178.753 176.519 0.222 0.000 1.253 123 W CA -0.175 57.277 57.345 0.179 0.000 1.759 123 W CB 0.165 29.596 29.460 -0.048 0.000 1.093 123 W HN 0.613 nan 8.180 nan 0.000 0.648 124 S N 0.131 115.987 115.700 0.261 0.000 2.400 124 S HA -0.263 4.207 4.470 0.001 0.000 0.232 124 S C 1.849 176.371 174.600 -0.130 0.000 1.025 124 S CA 1.141 59.311 58.200 -0.049 0.000 0.993 124 S CB -0.353 62.505 63.200 -0.570 0.000 0.808 124 S HN 0.087 nan 8.310 nan 0.000 0.478 125 M N 0.306 119.898 119.600 -0.014 0.000 2.159 125 M HA -0.002 4.479 4.480 0.001 0.000 0.263 125 M C 1.977 178.336 176.300 0.098 0.000 1.063 125 M CA 1.390 56.681 55.300 -0.015 0.000 1.110 125 M CB -1.590 30.968 32.600 -0.070 0.000 1.374 125 M HN 0.376 nan 8.290 nan 0.000 0.411 126 Y N 0.566 120.974 120.300 0.180 0.000 2.220 126 Y HA -0.091 4.460 4.550 0.001 0.000 0.291 126 Y C 2.798 178.835 175.900 0.228 0.000 1.129 126 Y CA 1.472 59.714 58.100 0.237 0.000 1.161 126 Y CB -0.894 37.782 38.460 0.359 0.000 0.997 126 Y HN 0.237 nan 8.280 nan 0.000 0.522 127 S N -0.003 115.937 115.700 0.400 0.000 2.359 127 S HA -0.277 4.193 4.470 0.001 0.000 0.224 127 S C 1.901 176.677 174.600 0.294 0.000 1.035 127 S CA 1.620 60.033 58.200 0.355 0.000 1.018 127 S CB -0.501 62.988 63.200 0.482 0.000 0.876 127 S HN 0.519 nan 8.310 nan 0.000 0.448 128 Q N 0.258 120.173 119.800 0.193 0.000 2.061 128 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 128 Q C 2.098 178.141 176.000 0.072 0.000 0.984 128 Q CA 1.480 57.347 55.803 0.106 0.000 0.846 128 Q CB -0.298 28.375 28.738 -0.108 0.000 0.902 128 Q HN 0.648 nan 8.270 nan 0.000 0.421 129 H N -0.610 118.480 119.070 0.034 0.000 2.423 129 H HA 0.000 4.556 4.556 0.001 0.000 0.297 129 H C 2.026 177.385 175.328 0.053 0.000 1.075 129 H CA 1.041 57.099 56.048 0.016 0.000 1.342 129 H CB 0.197 29.931 29.762 -0.047 0.000 1.395 129 H HN 0.319 nan 8.280 nan 0.000 0.530 130 A N 0.430 123.367 122.820 0.195 0.000 1.902 130 A HA -0.156 4.164 4.320 0.001 0.000 0.217 130 A C 2.755 180.402 177.584 0.104 0.000 1.181 130 A CA 1.347 53.471 52.037 0.146 0.000 0.623 130 A CB -1.000 18.096 19.000 0.160 0.000 0.818 130 A HN 0.468 nan 8.150 nan 0.000 0.443 131 C N -1.297 118.072 119.300 0.116 0.000 2.429 131 C HA -0.066 4.395 4.460 0.001 0.000 0.277 131 C C 2.489 177.507 174.990 0.046 0.000 1.262 131 C CA 0.973 60.046 59.018 0.091 0.000 1.733 131 C CB -1.473 26.345 27.740 0.131 0.000 2.010 131 C HN 0.588 nan 8.230 nan 0.000 0.483 132 L N 0.870 122.099 121.223 0.010 0.000 1.971 132 L HA -0.160 4.181 4.340 0.001 0.000 0.215 132 L C 2.298 179.164 176.870 -0.006 0.000 1.072 132 L CA 1.910 56.727 54.840 -0.039 0.000 0.758 132 L CB -0.844 41.119 42.059 -0.160 0.000 0.889 132 L HN 0.329 nan 8.230 nan 0.000 0.433 133 I N -1.080 119.499 120.570 0.016 0.000 2.226 133 I HA -0.294 3.877 4.170 0.001 0.000 0.245 133 I C 2.303 178.432 176.117 0.021 0.000 1.100 133 I CA 1.251 62.564 61.300 0.022 0.000 1.374 133 I CB -0.363 37.658 38.000 0.035 0.000 1.057 133 I HN 0.356 nan 8.210 nan 0.000 0.413 134 E N 0.738 120.958 120.200 0.033 0.000 2.204 134 E HA -0.104 4.246 4.350 0.001 0.000 0.195 134 E C 1.307 177.923 176.600 0.027 0.000 0.990 134 E CA 0.671 57.093 56.400 0.036 0.000 0.821 134 E CB -0.175 29.554 29.700 0.049 0.000 0.750 134 E HN 0.611 nan 8.360 nan 0.000 0.477 135 G N 1.657 110.470 108.800 0.022 0.000 2.338 135 G HA2 -0.327 3.634 3.960 0.001 0.000 0.296 135 G HA3 -0.327 3.634 3.960 0.001 0.000 0.296 135 G C 0.354 175.263 174.900 0.015 0.000 1.040 135 G CA 0.821 45.930 45.100 0.015 0.000 1.004 135 G HN 0.246 nan 8.290 nan 0.000 0.509 136 K N -0.480 119.930 120.400 0.017 0.000 2.387 136 K HA 0.428 4.749 4.320 0.001 0.000 0.203 136 K C 1.739 178.344 176.600 0.009 0.000 1.030 136 K CA 0.123 56.417 56.287 0.011 0.000 1.099 136 K CB 0.705 33.210 32.500 0.009 0.000 0.863 136 K HN 1.261 nan 8.250 nan 0.000 0.529 137 G N 2.505 111.314 108.800 0.014 0.000 2.225 137 G HA2 -0.332 3.628 3.960 0.001 0.000 0.267 137 G HA3 -0.332 3.628 3.960 0.001 0.000 0.267 137 G C -0.279 174.631 174.900 0.016 0.000 1.024 137 G CA 0.408 45.517 45.100 0.014 0.000 0.784 137 G HN 0.465 nan 8.290 nan 0.000 0.507 138 E N 0.181 120.395 120.200 0.024 0.000 2.289 138 E HA 0.421 4.772 4.350 0.001 0.000 0.278 138 E C 1.422 178.050 176.600 0.045 0.000 1.032 138 E CA -0.414 56.000 56.400 0.023 0.000 0.854 138 E CB 0.368 30.084 29.700 0.027 0.000 1.046 138 E HN 0.654 nan 8.360 nan 0.000 0.409 139 C N 5.605 124.912 119.300 0.012 0.000 2.652 139 C HA 0.213 4.673 4.460 0.001 0.000 0.412 139 C C 1.866 176.867 174.990 0.019 0.000 1.294 139 C CA -0.735 58.281 59.018 -0.002 0.000 2.127 139 C CB -0.415 27.256 27.740 -0.115 0.000 2.691 139 C HN 1.060 nan 8.230 nan 0.000 0.615 140 W N 1.820 123.149 121.300 0.049 0.000 2.392 140 W HA -0.053 4.608 4.660 0.001 0.000 0.279 140 W C 1.429 178.002 176.519 0.090 0.000 1.225 140 W CA 1.209 58.602 57.345 0.081 0.000 1.233 140 W CB -1.148 28.374 29.460 0.103 0.000 1.122 140 W HN 0.779 nan 8.180 nan 0.000 0.561 141 Q N 1.265 120.656 119.800 -0.683 0.000 2.079 141 Q HA -0.155 4.186 4.340 0.001 0.000 0.200 141 Q C 1.780 177.655 176.000 -0.208 0.000 0.974 141 Q CA 2.245 57.698 55.803 -0.583 0.000 0.840 141 Q CB -0.565 27.719 28.738 -0.757 0.000 0.898 141 Q HN 0.115 nan 8.270 nan 0.000 0.430 142 D N 0.210 120.515 120.400 -0.158 0.000 2.117 142 D HA -0.161 4.480 4.640 0.001 0.000 0.197 142 D C 1.691 177.987 176.300 -0.008 0.000 0.987 142 D CA 1.157 55.111 54.000 -0.075 0.000 0.829 142 D CB -0.114 40.648 40.800 -0.063 0.000 0.961 142 D HN 0.066 nan 8.370 nan 0.000 0.460 143 K N 1.385 121.813 120.400 0.046 0.000 2.009 143 K HA -0.160 4.160 4.320 0.001 0.000 0.210 143 K C 1.815 178.504 176.600 0.149 0.000 1.049 143 K CA 1.464 57.815 56.287 0.106 0.000 0.929 143 K CB -0.192 32.411 32.500 0.172 0.000 0.714 143 K HN 0.109 nan 8.250 nan 0.000 0.440 144 E N -0.154 120.175 120.200 0.214 0.000 2.110 144 E HA -0.187 4.163 4.350 0.001 0.000 0.193 144 E C 2.278 178.945 176.600 0.111 0.000 0.988 144 E CA 0.860 57.432 56.400 0.287 0.000 0.804 144 E CB -0.131 29.790 29.700 0.368 0.000 0.745 144 E HN 0.274 nan 8.360 nan 0.000 0.458 145 R N 1.066 121.579 120.500 0.021 0.000 2.083 145 R HA -0.229 4.111 4.340 0.001 0.000 0.237 145 R C 2.453 178.752 176.300 -0.002 0.000 1.137 145 R CA 1.941 58.023 56.100 -0.030 0.000 0.951 145 R CB -0.137 30.130 30.300 -0.056 0.000 0.851 145 R HN 0.178 nan 8.270 nan 0.000 0.434 146 Q N 0.184 119.994 119.800 0.016 0.000 2.050 146 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 146 Q C 2.143 178.168 176.000 0.042 0.000 0.980 146 Q CA 1.556 57.369 55.803 0.016 0.000 0.840 146 Q CB -0.128 28.613 28.738 0.006 0.000 0.898 146 Q HN 0.278 nan 8.270 nan 0.000 0.424 147 L N 1.076 122.352 121.223 0.087 0.000 1.989 147 L HA -0.195 4.145 4.340 0.001 0.000 0.211 147 L C 2.259 179.207 176.870 0.130 0.000 1.071 147 L CA 1.885 56.797 54.840 0.121 0.000 0.749 147 L CB -0.489 41.694 42.059 0.206 0.000 0.890 147 L HN 0.151 nan 8.230 nan 0.000 0.431 148 R N -0.736 119.837 120.500 0.121 0.000 2.105 148 R HA -0.144 4.196 4.340 0.001 0.000 0.239 148 R C 2.192 178.508 176.300 0.026 0.000 1.135 148 R CA 1.292 57.424 56.100 0.052 0.000 0.967 148 R CB -0.620 29.625 30.300 -0.091 0.000 0.861 148 R HN 0.554 nan 8.270 nan 0.000 0.442 149 A N 1.042 123.871 122.820 0.014 0.000 1.898 149 A HA -0.122 4.198 4.320 0.001 0.000 0.216 149 A C 1.998 179.592 177.584 0.016 0.000 1.181 149 A CA 1.061 53.101 52.037 0.005 0.000 0.620 149 A CB -0.191 18.806 19.000 -0.005 0.000 0.819 149 A HN 0.208 nan 8.150 nan 0.000 0.442 150 R N -0.755 119.761 120.500 0.027 0.000 2.210 150 R HA 0.115 4.456 4.340 0.001 0.000 0.203 150 R C -0.135 176.185 176.300 0.033 0.000 1.010 150 R CA 0.157 56.276 56.100 0.031 0.000 1.008 150 R CB -0.106 30.216 30.300 0.037 0.000 0.923 150 R HN 0.280 nan 8.270 nan 0.000 0.469 151 V N 3.486 123.423 119.914 0.039 0.000 2.409 151 V HA -0.037 4.084 4.120 0.001 0.000 0.270 151 V C 0.975 177.086 176.094 0.028 0.000 1.019 151 V CA 0.613 62.933 62.300 0.034 0.000 1.066 151 V CB 0.773 32.628 31.823 0.054 0.000 1.021 151 V HN 0.159 nan 8.190 nan 0.000 0.476 152 K N 4.828 125.240 120.400 0.020 0.000 2.211 152 K HA 0.128 4.448 4.320 0.001 0.000 0.201 152 K C 0.805 177.413 176.600 0.013 0.000 1.052 152 K CA 0.779 57.076 56.287 0.016 0.000 0.973 152 K CB 0.193 32.703 32.500 0.015 0.000 0.766 152 K HN 0.785 nan 8.250 nan 0.000 0.466 153 R N -0.886 119.620 120.500 0.010 0.000 2.680 153 R HA 0.495 4.835 4.340 0.001 0.000 0.269 153 R C -1.363 174.939 176.300 0.002 0.000 1.026 153 R CA -0.723 55.381 56.100 0.006 0.000 0.889 153 R CB 1.377 31.678 30.300 0.002 0.000 1.241 153 R HN -0.254 nan 8.270 nan 0.000 0.463 154 V N 3.756 123.672 119.914 0.003 0.000 2.349 154 V HA 0.401 4.522 4.120 0.001 0.000 0.284 154 V C -0.300 175.788 176.094 -0.011 0.000 1.014 154 V CA -0.613 61.686 62.300 -0.002 0.000 0.826 154 V CB 1.217 33.047 31.823 0.011 0.000 1.009 154 V HN 0.538 nan 8.190 nan 0.000 0.431 155 L N 6.930 128.141 121.223 -0.020 0.000 2.330 155 L HA 0.651 4.991 4.340 0.001 0.000 0.271 155 L C -2.276 174.575 176.870 -0.032 0.000 1.013 155 L CA -2.112 52.714 54.840 -0.024 0.000 0.816 155 L CB 2.510 44.557 42.059 -0.021 0.000 1.287 155 L HN 0.342 nan 8.230 nan 0.000 0.435 156 P HA 0.264 nan 4.420 nan 0.000 0.272 156 P C -0.948 176.338 177.300 -0.024 0.000 1.230 156 P CA -0.002 63.066 63.100 -0.052 0.000 0.788 156 P CB 1.915 33.568 31.700 -0.077 0.000 0.949 157 I N 0.397 120.972 120.570 0.009 0.000 2.842 157 I HA 0.349 4.519 4.170 0.001 0.000 0.297 157 I C -2.024 174.166 176.117 0.122 0.000 1.380 157 I CA -0.630 60.689 61.300 0.032 0.000 1.018 157 I CB 2.696 40.691 38.000 -0.007 0.000 1.311 157 I HN 0.181 nan 8.210 nan 0.000 0.439 158 D N 5.353 125.802 120.400 0.082 0.000 2.476 158 D HA 0.226 4.867 4.640 0.001 0.000 0.251 158 D C 0.568 176.841 176.300 -0.046 0.000 1.291 158 D CA -0.385 53.654 54.000 0.066 0.000 0.939 158 D CB 1.955 42.867 40.800 0.186 0.000 1.221 158 D HN 0.361 nan 8.370 nan 0.000 0.567 159 V N 2.330 122.142 119.914 -0.171 0.000 3.241 159 V HA -0.060 4.060 4.120 0.001 0.000 0.269 159 V C 1.363 177.463 176.094 0.009 0.000 1.151 159 V CA 1.073 63.295 62.300 -0.130 0.000 1.158 159 V CB -0.767 30.923 31.823 -0.223 0.000 0.764 159 V HN 0.513 nan 8.190 nan 0.000 0.508 160 H N -0.096 119.019 119.070 0.075 0.000 2.529 160 H HA 0.236 4.793 4.556 0.001 0.000 0.277 160 H C 0.740 176.090 175.328 0.036 0.000 0.999 160 H CA 0.537 56.666 56.048 0.135 0.000 1.256 160 H CB 0.148 29.925 29.762 0.024 0.000 1.402 160 H HN 0.525 nan 8.280 nan 0.000 0.566 161 Q N 0.916 120.717 119.800 0.001 0.000 2.256 161 Q HA 0.138 4.478 4.340 0.001 0.000 0.254 161 Q C -1.678 174.026 176.000 -0.494 0.000 0.916 161 Q CA -2.110 53.585 55.803 -0.181 0.000 0.932 161 Q CB 1.257 29.958 28.738 -0.063 0.000 1.207 161 Q HN 0.097 nan 8.270 nan 0.000 0.426 162 P HA -0.176 nan 4.420 nan 0.000 0.217 162 P C -0.267 176.890 177.300 -0.239 0.000 1.148 162 P CA 1.504 64.276 63.100 -0.548 0.000 0.834 162 P CB 0.385 31.931 31.700 -0.256 0.000 0.783 163 Q N -1.262 118.443 119.800 -0.160 0.000 2.508 163 Q HA 0.190 4.530 4.340 0.001 0.000 0.247 163 Q C -1.965 173.995 176.000 -0.066 0.000 1.047 163 Q CA -1.830 53.925 55.803 -0.081 0.000 0.783 163 Q CB 1.229 29.935 28.738 -0.054 0.000 1.172 163 Q HN 0.117 nan 8.270 nan 0.000 0.515 164 P HA -0.147 nan 4.420 nan 0.000 0.220 164 P C 0.682 177.972 177.300 -0.016 0.000 1.148 164 P CA 1.069 64.150 63.100 -0.031 0.000 0.803 164 P CB 0.378 32.067 31.700 -0.018 0.000 0.782 165 L N -2.915 118.297 121.223 -0.019 0.000 2.529 165 L HA 0.267 4.608 4.340 0.001 0.000 0.223 165 L C 1.294 178.155 176.870 -0.015 0.000 1.113 165 L CA 0.404 55.235 54.840 -0.016 0.000 0.861 165 L CB -0.657 41.392 42.059 -0.016 0.000 1.012 165 L HN 0.127 nan 8.230 nan 0.000 0.461 166 G N -0.630 108.159 108.800 -0.018 0.000 2.548 166 G HA2 -0.161 3.799 3.960 0.001 0.000 0.208 166 G HA3 -0.161 3.799 3.960 0.001 0.000 0.208 166 G C 0.350 175.240 174.900 -0.017 0.000 1.308 166 G CA -0.147 44.943 45.100 -0.017 0.000 0.924 166 G HN 0.117 nan 8.290 nan 0.000 0.540 167 A N -0.559 122.252 122.820 -0.015 0.000 1.832 167 A HA 0.557 4.877 4.320 0.001 0.000 0.214 167 A C 2.095 179.673 177.584 -0.011 0.000 1.242 167 A CA 2.338 54.367 52.037 -0.013 0.000 0.603 167 A CB -0.747 18.246 19.000 -0.011 0.000 0.902 167 A HN 2.386 nan 8.150 nan 0.000 0.455 168 G N 1.051 109.846 108.800 -0.009 0.000 3.963 168 G HA2 0.440 4.400 3.960 0.001 0.000 0.315 168 G HA3 0.440 4.400 3.960 0.001 0.000 0.315 168 G C 0.104 174.999 174.900 -0.008 0.000 1.254 168 G CA 0.489 45.585 45.100 -0.008 0.000 1.395 168 G HN 0.670 nan 8.290 nan 0.000 0.538 169 S N 1.418 117.113 115.700 -0.008 0.000 2.565 169 S HA 0.403 4.873 4.470 0.001 0.000 0.274 169 S C -1.240 173.356 174.600 -0.006 0.000 1.309 169 S CA -1.061 57.134 58.200 -0.008 0.000 1.043 169 S CB 2.041 65.235 63.200 -0.010 0.000 0.939 169 S HN 0.103 nan 8.310 nan 0.000 0.504 170 P HA 0.154 nan 4.420 nan 0.000 0.230 170 P C 0.198 177.498 177.300 -0.001 0.000 1.158 170 P CA 0.617 63.716 63.100 -0.002 0.000 0.769 170 P CB -0.213 31.485 31.700 -0.003 0.000 0.807 171 A N 1.293 124.111 122.820 -0.003 0.000 2.454 171 A HA 0.346 4.667 4.320 0.001 0.000 0.260 171 A C -2.178 175.408 177.584 0.003 0.000 1.106 171 A CA -1.154 50.882 52.037 -0.002 0.000 0.780 171 A CB -0.719 18.276 19.000 -0.008 0.000 1.044 171 A HN 0.027 nan 8.150 nan 0.000 0.498 172 P HA 0.254 nan 4.420 nan 0.000 0.264 172 P C -0.879 176.430 177.300 0.014 0.000 1.229 172 P CA 0.572 63.681 63.100 0.015 0.000 0.780 172 P CB 0.217 31.932 31.700 0.025 0.000 0.808 173 L N 5.677 126.907 121.223 0.011 0.000 2.342 173 L HA 0.606 4.946 4.340 0.001 0.000 0.271 173 L C -1.578 175.299 176.870 0.012 0.000 1.008 173 L CA -2.023 52.823 54.840 0.009 0.000 0.818 173 L CB 1.531 43.591 42.059 0.002 0.000 1.296 173 L HN 0.267 nan 8.230 nan 0.000 0.427 174 P HA 0.393 nan 4.420 nan 0.000 0.281 174 P C -0.897 176.419 177.300 0.027 0.000 1.249 174 P CA -0.474 62.634 63.100 0.013 0.000 0.810 174 P CB 1.521 33.225 31.700 0.008 0.000 1.008 175 A N 1.561 124.396 122.820 0.025 0.000 2.386 175 A HA 0.131 4.451 4.320 0.001 0.000 0.248 175 A C 0.990 178.615 177.584 0.070 0.000 1.082 175 A CA -0.289 51.770 52.037 0.037 0.000 0.789 175 A CB -0.050 18.953 19.000 0.004 0.000 1.025 175 A HN 0.587 nan 8.150 nan 0.000 0.490 176 D N 0.061 120.537 120.400 0.127 0.000 2.317 176 D HA 0.293 4.933 4.640 0.001 0.000 0.211 176 D C 0.498 176.930 176.300 0.220 0.000 0.966 176 D CA 1.736 55.862 54.000 0.211 0.000 0.876 176 D CB 0.201 41.213 40.800 0.354 0.000 0.927 176 D HN 0.730 nan 8.370 nan 0.000 0.519 177 A N 0.056 122.923 122.820 0.078 0.000 2.594 177 A HA 0.603 4.924 4.320 0.001 0.000 0.296 177 A C -1.621 175.904 177.584 -0.100 0.000 1.061 177 A CA -0.631 51.408 52.037 0.004 0.000 0.689 177 A CB 1.004 19.934 19.000 -0.116 0.000 1.280 177 A HN 0.034 nan 8.150 nan 0.000 0.406 178 L N 1.397 122.598 121.223 -0.037 0.000 2.362 178 L HA 0.774 5.114 4.340 0.001 0.000 0.271 178 L C -0.861 175.964 176.870 -0.076 0.000 1.002 178 L CA -1.111 53.692 54.840 -0.061 0.000 0.818 178 L CB 2.087 44.138 42.059 -0.013 0.000 1.298 178 L HN 0.501 nan 8.230 nan 0.000 0.420 179 V N 1.199 121.054 119.914 -0.098 0.000 2.735 179 V HA 0.688 4.808 4.120 0.001 0.000 0.310 179 V C -0.497 175.532 176.094 -0.108 0.000 1.061 179 V CA -0.449 61.793 62.300 -0.096 0.000 0.913 179 V CB 2.097 33.866 31.823 -0.090 0.000 1.005 179 V HN 0.779 nan 8.190 nan 0.000 0.428 180 S N 2.446 118.077 115.700 -0.115 0.000 2.562 180 S HA 0.798 5.268 4.470 0.001 0.000 0.274 180 S C -1.137 173.386 174.600 -0.129 0.000 1.160 180 S CA 0.138 58.271 58.200 -0.113 0.000 0.933 180 S CB 1.458 64.597 63.200 -0.103 0.000 1.100 180 S HN 1.418 nan 8.310 nan 0.000 0.468 181 A N 3.050 125.812 122.820 -0.098 0.000 2.353 181 A HA 0.787 5.107 4.320 0.001 0.000 0.299 181 A C -0.190 177.432 177.584 0.064 0.000 1.089 181 A CA -0.555 51.405 52.037 -0.128 0.000 0.736 181 A CB -0.171 18.831 19.000 0.002 0.000 1.195 181 A HN 1.533 nan 8.150 nan 0.000 0.447 182 F N 0.302 120.262 119.950 0.017 0.000 3.093 182 F HA -0.307 4.220 4.527 0.001 0.000 0.287 182 F C 1.496 177.322 175.800 0.043 0.000 0.882 182 F CA 0.864 58.886 58.000 0.038 0.000 1.063 182 F CB -1.738 37.312 39.000 0.083 0.000 1.097 182 F HN 0.710 nan 8.300 nan 0.000 0.604 183 C N -0.112 119.262 119.300 0.124 0.000 2.742 183 C HA 0.174 4.635 4.460 0.001 0.000 0.284 183 C C 2.583 177.611 174.990 0.063 0.000 1.481 183 C CA 0.895 59.945 59.018 0.054 0.000 1.809 183 C CB -1.055 26.661 27.740 -0.040 0.000 1.991 183 C HN 0.495 nan 8.230 nan 0.000 0.660 184 L N 2.303 123.546 121.223 0.033 0.000 1.978 184 L HA -0.172 4.168 4.340 0.001 0.000 0.218 184 L C 2.878 179.909 176.870 0.269 0.000 1.075 184 L CA 2.534 57.375 54.840 0.002 0.000 0.767 184 L CB -1.179 40.712 42.059 -0.280 0.000 0.890 184 L HN 0.606 nan 8.230 nan 0.000 0.434 185 E N 1.167 121.665 120.200 0.498 0.000 2.204 185 E HA -0.209 4.142 4.350 0.001 0.000 0.195 185 E C 1.886 178.686 176.600 0.332 0.000 0.990 185 E CA 1.497 58.179 56.400 0.469 0.000 0.821 185 E CB -0.171 29.738 29.700 0.348 0.000 0.750 185 E HN 0.472 nan 8.360 nan 0.000 0.477 186 A N 1.370 124.378 122.820 0.312 0.000 2.208 186 A HA 0.124 4.445 4.320 0.001 0.000 0.209 186 A C 2.010 179.848 177.584 0.422 0.000 1.161 186 A CA 0.816 53.088 52.037 0.392 0.000 0.782 186 A CB -0.020 19.209 19.000 0.382 0.000 0.816 186 A HN 0.290 nan 8.150 nan 0.000 0.477 187 V N -4.366 115.704 119.914 0.260 0.000 3.346 187 V HA 0.392 4.512 4.120 0.001 0.000 0.309 187 V C 0.055 176.313 176.094 0.273 0.000 1.457 187 V CA 0.042 62.460 62.300 0.196 0.000 1.069 187 V CB -0.054 31.696 31.823 -0.122 0.000 0.944 187 V HN 0.120 nan 8.190 nan 0.000 0.449 188 S N 3.218 119.086 115.700 0.280 0.000 2.478 188 S HA 0.557 5.028 4.470 0.001 0.000 0.312 188 S C -1.722 173.007 174.600 0.214 0.000 1.094 188 S CA -0.726 57.641 58.200 0.278 0.000 1.081 188 S CB 2.134 65.523 63.200 0.314 0.000 1.007 188 S HN 0.341 nan 8.310 nan 0.000 0.475 189 P HA -0.048 nan 4.420 nan 0.000 0.218 189 P C -0.133 177.228 177.300 0.102 0.000 1.149 189 P CA 1.260 64.428 63.100 0.113 0.000 0.817 189 P CB -0.139 31.602 31.700 0.069 0.000 0.785 190 D N -3.424 117.040 120.400 0.107 0.000 2.677 190 D HA 0.091 4.731 4.640 0.001 0.000 0.298 190 D C 0.877 177.239 176.300 0.102 0.000 1.250 190 D CA -0.875 53.174 54.000 0.081 0.000 0.888 190 D CB 0.016 40.849 40.800 0.056 0.000 1.397 190 D HN -0.281 nan 8.370 nan 0.000 0.461 191 L N -0.193 121.066 121.223 0.059 0.000 2.083 191 L HA -0.119 4.222 4.340 0.001 0.000 0.209 191 L C 2.200 179.148 176.870 0.130 0.000 1.083 191 L CA 2.135 57.011 54.840 0.060 0.000 0.752 191 L CB -0.604 41.456 42.059 0.001 0.000 0.899 191 L HN 0.707 nan 8.230 nan 0.000 0.433 192 A N -0.871 122.001 122.820 0.088 0.000 1.898 192 A HA -0.166 4.154 4.320 0.001 0.000 0.216 192 A C 2.380 180.012 177.584 0.079 0.000 1.181 192 A CA 1.748 53.828 52.037 0.073 0.000 0.620 192 A CB -0.503 18.523 19.000 0.044 0.000 0.819 192 A HN 0.503 nan 8.150 nan 0.000 0.442 193 S N -0.621 115.137 115.700 0.097 0.000 2.370 193 S HA -0.184 4.286 4.470 0.001 0.000 0.226 193 S C 1.685 176.359 174.600 0.122 0.000 1.033 193 S CA 1.493 59.755 58.200 0.104 0.000 1.011 193 S CB -0.640 62.636 63.200 0.125 0.000 0.852 193 S HN 0.605 nan 8.310 nan 0.000 0.457 194 F N 2.524 122.488 119.950 0.025 0.000 2.095 194 F HA -0.236 4.291 4.527 0.001 0.000 0.298 194 F C 2.658 178.438 175.800 -0.032 0.000 1.104 194 F CA 2.020 60.025 58.000 0.008 0.000 1.232 194 F CB -0.581 38.426 39.000 0.012 0.000 0.987 194 F HN 0.118 nan 8.300 nan 0.000 0.475 195 Q N 0.643 120.523 119.800 0.133 0.000 2.096 195 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 195 Q C 2.292 178.208 176.000 -0.140 0.000 0.982 195 Q CA 1.950 57.760 55.803 0.012 0.000 0.850 195 Q CB -0.269 28.507 28.738 0.063 0.000 0.901 195 Q HN 0.406 nan 8.270 nan 0.000 0.422 196 R N -0.617 119.780 120.500 -0.171 0.000 2.066 196 R HA -0.006 4.335 4.340 0.001 0.000 0.232 196 R C 2.335 178.215 176.300 -0.699 0.000 1.131 196 R CA 1.029 56.900 56.100 -0.382 0.000 0.955 196 R CB -0.629 29.501 30.300 -0.284 0.000 0.851 196 R HN 0.350 nan 8.270 nan 0.000 0.432 197 A N 1.553 124.109 122.820 -0.439 0.000 1.927 197 A HA -0.226 4.094 4.320 0.001 0.000 0.220 197 A C 2.096 179.491 177.584 -0.315 0.000 1.185 197 A CA 1.515 53.351 52.037 -0.336 0.000 0.639 197 A CB -0.610 18.235 19.000 -0.258 0.000 0.820 197 A HN 0.258 nan 8.150 nan 0.000 0.451 198 L N -0.025 120.979 121.223 -0.365 0.000 2.046 198 L HA -0.145 4.195 4.340 0.001 0.000 0.208 198 L C 1.698 178.500 176.870 -0.113 0.000 1.077 198 L CA 2.495 57.177 54.840 -0.263 0.000 0.747 198 L CB -0.740 41.136 42.059 -0.305 0.000 0.896 198 L HN 0.358 nan 8.230 nan 0.000 0.432 199 D N -1.044 119.267 120.400 -0.149 0.000 2.104 199 D HA -0.217 4.423 4.640 0.001 0.000 0.194 199 D C 2.004 178.317 176.300 0.023 0.000 0.994 199 D CA 1.916 55.877 54.000 -0.064 0.000 0.830 199 D CB -0.336 40.410 40.800 -0.090 0.000 0.959 199 D HN 0.591 nan 8.370 nan 0.000 0.452 200 H N 0.579 119.631 119.070 -0.030 0.000 2.290 200 H HA -0.090 4.467 4.556 0.001 0.000 0.298 200 H C 2.447 177.755 175.328 -0.033 0.000 1.087 200 H CA 1.220 57.249 56.048 -0.030 0.000 1.291 200 H CB -0.170 29.571 29.762 -0.035 0.000 1.369 200 H HN 0.239 nan 8.280 nan 0.000 0.492 201 I N -0.770 119.846 120.570 0.077 0.000 2.493 201 I HA -0.131 4.040 4.170 0.001 0.000 0.254 201 I C 1.769 177.913 176.117 0.045 0.000 1.160 201 I CA 1.363 62.680 61.300 0.029 0.000 1.445 201 I CB -0.301 37.685 38.000 -0.022 0.000 1.086 201 I HN 0.036 nan 8.210 nan 0.000 0.433 202 T N 1.313 115.907 114.554 0.066 0.000 2.881 202 T HA -0.151 4.199 4.350 0.001 0.000 0.270 202 T C 1.922 176.628 174.700 0.009 0.000 1.068 202 T CA 2.133 64.276 62.100 0.072 0.000 1.131 202 T CB -0.655 68.248 68.868 0.059 0.000 0.871 202 T HN 0.727 nan 8.240 nan 0.000 0.479 203 T N 0.567 115.131 114.554 0.018 0.000 3.051 203 T HA 0.079 4.429 4.350 0.001 0.000 0.269 203 T C 1.662 176.362 174.700 -0.001 0.000 1.127 203 T CA 0.609 62.711 62.100 0.003 0.000 1.107 203 T CB -0.570 68.307 68.868 0.015 0.000 0.898 203 T HN 0.352 nan 8.240 nan 0.000 0.517 204 L N -0.414 120.813 121.223 0.007 0.000 2.558 204 L HA 0.426 4.766 4.340 0.001 0.000 0.225 204 L C 0.493 177.366 176.870 0.006 0.000 1.128 204 L CA -0.244 54.598 54.840 0.003 0.000 0.868 204 L CB 0.016 42.075 42.059 0.001 0.000 1.006 204 L HN 0.257 nan 8.230 nan 0.000 0.454 205 L N 0.939 122.166 121.223 0.006 0.000 2.287 205 L HA 0.325 4.666 4.340 0.001 0.000 0.287 205 L C 0.469 177.331 176.870 -0.013 0.000 1.022 205 L CA -0.360 54.487 54.840 0.011 0.000 0.814 205 L CB 0.994 43.076 42.059 0.039 0.000 1.217 205 L HN 0.057 nan 8.230 nan 0.000 0.420 206 R N 6.261 126.763 120.500 0.003 0.000 2.585 206 R HA 0.169 4.510 4.340 0.001 0.000 0.275 206 R C -2.298 173.982 176.300 -0.033 0.000 1.018 206 R CA -0.991 55.105 56.100 -0.006 0.000 1.072 206 R CB 0.253 30.566 30.300 0.021 0.000 0.953 206 R HN 0.457 nan 8.270 nan 0.000 0.419 207 P HA -0.020 nan 4.420 nan 0.000 0.264 207 P C 0.282 177.540 177.300 -0.070 0.000 1.183 207 P CA 1.285 64.339 63.100 -0.077 0.000 0.763 207 P CB 0.510 32.173 31.700 -0.062 0.000 0.807 208 G N 1.484 110.221 108.800 -0.105 0.000 2.179 208 G HA2 -0.179 3.781 3.960 0.001 0.000 0.260 208 G HA3 -0.179 3.781 3.960 0.001 0.000 0.260 208 G C 0.652 175.441 174.900 -0.185 0.000 0.977 208 G CA -0.062 44.968 45.100 -0.117 0.000 0.641 208 G HN 0.896 nan 8.290 nan 0.000 0.533 209 G N -1.082 107.637 108.800 -0.135 0.000 2.621 209 G HA2 0.548 4.508 3.960 0.001 0.000 0.271 209 G HA3 0.548 4.508 3.960 0.001 0.000 0.271 209 G C -0.433 174.354 174.900 -0.188 0.000 1.236 209 G CA -0.411 44.639 45.100 -0.083 0.000 0.958 209 G HN 0.421 nan 8.290 nan 0.000 0.512 210 H N -0.901 118.287 119.070 0.196 0.000 2.572 210 H HA 0.425 4.982 4.556 0.001 0.000 0.359 210 H C -1.010 174.416 175.328 0.163 0.000 1.134 210 H CA -0.491 55.701 56.048 0.239 0.000 1.187 210 H CB 2.281 32.205 29.762 0.271 0.000 1.597 210 H HN 0.324 nan 8.280 nan 0.000 0.524 211 L N 3.790 125.178 121.223 0.276 0.000 2.333 211 L HA 0.384 4.725 4.340 0.001 0.000 0.280 211 L C -1.412 175.448 176.870 -0.017 0.000 1.004 211 L CA -0.460 54.416 54.840 0.062 0.000 0.820 211 L CB 0.978 42.974 42.059 -0.106 0.000 1.247 211 L HN 0.450 nan 8.230 nan 0.000 0.416 212 L N 6.251 127.411 121.223 -0.106 0.000 2.276 212 L HA 0.496 4.836 4.340 0.001 0.000 0.286 212 L C -0.940 175.787 176.870 -0.238 0.000 1.024 212 L CA -0.618 54.079 54.840 -0.238 0.000 0.826 212 L CB 1.506 43.450 42.059 -0.191 0.000 1.211 212 L HN 0.525 nan 8.230 nan 0.000 0.422 213 L N 5.432 126.467 121.223 -0.313 0.000 2.333 213 L HA 0.626 4.967 4.340 0.001 0.000 0.280 213 L C -0.602 176.124 176.870 -0.240 0.000 1.004 213 L CA 0.003 54.733 54.840 -0.183 0.000 0.820 213 L CB 1.480 43.509 42.059 -0.050 0.000 1.247 213 L HN 0.388 nan 8.230 nan 0.000 0.416 214 I N 4.207 124.570 120.570 -0.346 0.000 2.474 214 I HA 0.835 5.006 4.170 0.001 0.000 0.294 214 I C 0.262 175.684 176.117 -1.157 0.000 1.005 214 I CA -0.588 60.327 61.300 -0.642 0.000 1.113 214 I CB 2.010 39.803 38.000 -0.345 0.000 1.289 214 I HN 0.726 nan 8.210 nan 0.000 0.436 215 G N 3.107 110.800 108.800 -1.844 0.000 2.646 215 G HA2 0.650 4.610 3.960 0.001 0.000 0.291 215 G HA3 0.650 4.610 3.960 0.001 0.000 0.291 215 G C -1.626 172.884 174.900 -0.650 0.000 1.445 215 G CA -0.630 43.656 45.100 -1.356 0.000 0.814 215 G HN 0.753 nan 8.290 nan 0.000 0.495 216 A N -0.088 122.772 122.820 0.068 0.000 2.388 216 A HA 0.696 5.017 4.320 0.001 0.000 0.257 216 A C -0.052 177.692 177.584 0.267 0.000 1.095 216 A CA -0.114 52.074 52.037 0.252 0.000 0.791 216 A CB 0.238 19.388 19.000 0.249 0.000 1.029 216 A HN 0.668 nan 8.150 nan 0.000 0.489 217 L N 2.045 123.392 121.223 0.206 0.000 2.295 217 L HA 0.377 4.717 4.340 0.001 0.000 0.285 217 L C 0.069 176.971 176.870 0.053 0.000 1.035 217 L CA -0.414 54.517 54.840 0.152 0.000 0.806 217 L CB 1.112 43.256 42.059 0.141 0.000 1.214 217 L HN 0.841 nan 8.230 nan 0.000 0.426 218 E N 1.002 121.214 120.200 0.020 0.000 2.389 218 E HA -0.242 4.108 4.350 0.001 0.000 0.243 218 E C -0.207 176.389 176.600 -0.007 0.000 1.154 218 E CA 0.794 57.192 56.400 -0.004 0.000 0.723 218 E CB -1.067 28.624 29.700 -0.014 0.000 1.261 218 E HN 0.740 nan 8.360 nan 0.000 0.390 219 E N 0.052 120.257 120.200 0.008 0.000 2.204 219 E HA 0.422 4.773 4.350 0.001 0.000 0.276 219 E C 0.772 177.391 176.600 0.031 0.000 0.974 219 E CA 0.383 56.770 56.400 -0.022 0.000 0.815 219 E CB 0.913 30.604 29.700 -0.016 0.000 1.119 219 E HN 0.087 nan 8.360 nan 0.000 0.393 220 S N 3.901 119.615 115.700 0.024 0.000 2.589 220 S HA 0.210 4.680 4.470 0.001 0.000 0.235 220 S C -0.120 174.660 174.600 0.300 0.000 1.051 220 S CA -0.749 57.547 58.200 0.160 0.000 0.978 220 S CB 0.139 63.461 63.200 0.202 0.000 0.929 220 S HN 0.618 nan 8.310 nan 0.000 0.523 221 W N 0.478 121.864 121.300 0.142 0.000 3.146 221 W HA 0.682 5.342 4.660 0.001 0.000 0.319 221 W C -2.067 174.602 176.519 0.249 0.000 1.258 221 W CA -1.632 55.802 57.345 0.148 0.000 1.189 221 W CB 0.242 29.734 29.460 0.055 0.000 1.412 221 W HN 0.185 nan 8.180 nan 0.000 0.567 222 Y N 0.121 120.610 120.300 0.314 0.000 2.609 222 Y HA 0.775 5.326 4.550 0.001 0.000 0.336 222 Y C -1.772 174.313 175.900 0.309 0.000 1.129 222 Y CA -1.719 56.497 58.100 0.193 0.000 1.040 222 Y CB 1.330 39.814 38.460 0.039 0.000 1.310 222 Y HN 0.376 nan 8.280 nan 0.000 0.460 223 L N 2.834 124.205 121.223 0.246 0.000 2.331 223 L HA 0.895 5.236 4.340 0.001 0.000 0.275 223 L C -0.216 176.650 176.870 -0.006 0.000 1.022 223 L CA -1.233 53.644 54.840 0.061 0.000 0.812 223 L CB 2.059 44.203 42.059 0.141 0.000 1.257 223 L HN 0.939 nan 8.230 nan 0.000 0.435 224 A N 2.013 124.739 122.820 -0.157 0.000 3.370 224 A HA 0.647 4.967 4.320 0.001 0.000 0.295 224 A C 0.406 177.852 177.584 -0.231 0.000 1.030 224 A CA 0.132 52.009 52.037 -0.268 0.000 0.883 224 A CB 0.178 18.744 19.000 -0.723 0.000 1.191 224 A HN 1.016 nan 8.150 nan 0.000 0.507 225 G N 0.958 109.690 108.800 -0.115 0.000 2.536 225 G HA2 -0.281 3.680 3.960 0.001 0.000 0.277 225 G HA3 -0.281 3.680 3.960 0.001 0.000 0.277 225 G C 0.730 175.590 174.900 -0.066 0.000 1.155 225 G CA 0.404 45.459 45.100 -0.076 0.000 0.960 225 G HN 0.456 nan 8.290 nan 0.000 0.544 226 E N 1.616 121.782 120.200 -0.057 0.000 2.358 226 E HA 0.319 4.670 4.350 0.001 0.000 0.195 226 E C 1.598 178.159 176.600 -0.065 0.000 1.010 226 E CA 0.880 57.251 56.400 -0.048 0.000 0.856 226 E CB -0.168 29.516 29.700 -0.026 0.000 0.795 226 E HN 0.972 nan 8.360 nan 0.000 0.504 227 A N 1.889 124.655 122.820 -0.090 0.000 2.363 227 A HA 0.304 4.624 4.320 0.001 0.000 0.270 227 A C 0.319 177.804 177.584 -0.165 0.000 1.121 227 A CA -0.253 51.713 52.037 -0.119 0.000 0.800 227 A CB 0.489 19.418 19.000 -0.118 0.000 1.052 227 A HN -0.073 nan 8.150 nan 0.000 0.493 228 R N 3.668 124.070 120.500 -0.163 0.000 2.371 228 R HA 0.375 4.715 4.340 0.001 0.000 0.312 228 R C -1.605 174.579 176.300 -0.193 0.000 0.980 228 R CA -0.514 55.492 56.100 -0.157 0.000 0.867 228 R CB 0.555 30.781 30.300 -0.124 0.000 1.163 228 R HN 0.613 nan 8.270 nan 0.000 0.492 229 L N 2.950 123.985 121.223 -0.313 0.000 2.325 229 L HA 0.453 4.794 4.340 0.001 0.000 0.279 229 L C 0.644 177.506 176.870 -0.014 0.000 1.054 229 L CA -0.389 54.255 54.840 -0.325 0.000 0.804 229 L CB 1.468 43.097 42.059 -0.716 0.000 1.200 229 L HN 0.469 nan 8.230 nan 0.000 0.436 230 T N 2.331 116.929 114.554 0.072 0.000 2.837 230 T HA 0.607 4.958 4.350 0.001 0.000 0.285 230 T C -0.031 174.816 174.700 0.246 0.000 0.984 230 T CA -0.295 61.908 62.100 0.173 0.000 1.049 230 T CB 1.597 70.539 68.868 0.124 0.000 0.947 230 T HN 0.280 nan 8.240 nan 0.000 0.472 231 V N 3.327 123.398 119.914 0.262 0.000 2.680 231 V HA 0.445 4.565 4.120 0.001 0.000 0.309 231 V C 0.009 176.211 176.094 0.180 0.000 1.052 231 V CA -0.993 61.463 62.300 0.259 0.000 0.908 231 V CB 2.087 34.074 31.823 0.272 0.000 1.001 231 V HN 0.667 nan 8.190 nan 0.000 0.431 232 V N 7.264 127.274 119.914 0.159 0.000 2.427 232 V HA 0.355 4.476 4.120 0.001 0.000 0.268 232 V C -1.958 174.156 176.094 0.033 0.000 1.046 232 V CA -1.641 60.712 62.300 0.088 0.000 0.970 232 V CB 1.414 33.283 31.823 0.077 0.000 1.001 232 V HN 0.822 nan 8.190 nan 0.000 0.476 233 P HA 0.175 nan 4.420 nan 0.000 0.270 233 P C -0.633 176.624 177.300 -0.071 0.000 1.242 233 P CA 0.305 63.401 63.100 -0.006 0.000 0.768 233 P CB 0.978 32.683 31.700 0.009 0.000 0.820 234 V N 1.314 121.163 119.914 -0.107 0.000 2.864 234 V HA 0.801 4.921 4.120 0.001 0.000 0.314 234 V C 0.133 176.135 176.094 -0.152 0.000 1.073 234 V CA -0.935 61.241 62.300 -0.207 0.000 0.956 234 V CB 1.742 33.303 31.823 -0.437 0.000 1.023 234 V HN 0.600 nan 8.190 nan 0.000 0.435 235 S N 1.216 116.813 115.700 -0.172 0.000 2.745 235 S HA 0.456 4.926 4.470 0.001 0.000 0.292 235 S C 0.817 175.303 174.600 -0.190 0.000 1.133 235 S CA 0.205 58.327 58.200 -0.130 0.000 0.998 235 S CB 1.626 64.770 63.200 -0.094 0.000 1.087 235 S HN 0.998 nan 8.310 nan 0.000 0.551 236 E N 0.253 120.374 120.200 -0.132 0.000 2.077 236 E HA -0.181 4.169 4.350 0.001 0.000 0.193 236 E C 1.366 177.875 176.600 -0.152 0.000 0.989 236 E CA 1.277 57.586 56.400 -0.151 0.000 0.800 236 E CB -0.098 29.574 29.700 -0.047 0.000 0.746 236 E HN 0.679 nan 8.360 nan 0.000 0.452 237 E N 0.755 120.892 120.200 -0.105 0.000 2.106 237 E HA -0.186 4.164 4.350 0.001 0.000 0.192 237 E C 1.923 178.459 176.600 -0.107 0.000 0.984 237 E CA 1.000 57.348 56.400 -0.087 0.000 0.806 237 E CB -0.210 29.455 29.700 -0.059 0.000 0.750 237 E HN 0.439 nan 8.360 nan 0.000 0.458 238 E N 0.437 120.555 120.200 -0.137 0.000 2.077 238 E HA -0.116 4.235 4.350 0.001 0.000 0.193 238 E C 2.205 178.694 176.600 -0.186 0.000 0.989 238 E CA 1.016 57.324 56.400 -0.154 0.000 0.800 238 E CB 0.017 29.604 29.700 -0.188 0.000 0.746 238 E HN 0.007 nan 8.360 nan 0.000 0.452 239 V N 1.138 120.880 119.914 -0.287 0.000 2.343 239 V HA -0.270 3.850 4.120 0.001 0.000 0.247 239 V C 2.421 178.411 176.094 -0.174 0.000 1.051 239 V CA 1.847 63.955 62.300 -0.320 0.000 1.036 239 V CB -0.473 30.924 31.823 -0.711 0.000 0.654 239 V HN 0.215 nan 8.190 nan 0.000 0.451 240 R N 0.081 120.489 120.500 -0.153 0.000 2.080 240 R HA -0.220 4.121 4.340 0.001 0.000 0.236 240 R C 2.344 178.614 176.300 -0.049 0.000 1.137 240 R CA 2.223 58.270 56.100 -0.089 0.000 0.943 240 R CB -0.252 30.007 30.300 -0.068 0.000 0.846 240 R HN 0.637 nan 8.270 nan 0.000 0.431 241 E N -0.211 119.961 120.200 -0.045 0.000 2.118 241 E HA -0.198 4.152 4.350 0.001 0.000 0.195 241 E C 1.939 178.545 176.600 0.010 0.000 0.992 241 E CA 1.221 57.609 56.400 -0.019 0.000 0.804 241 E CB -0.139 29.546 29.700 -0.025 0.000 0.741 241 E HN 0.463 nan 8.360 nan 0.000 0.458 242 A N 1.193 124.029 122.820 0.026 0.000 1.902 242 A HA -0.157 4.163 4.320 0.001 0.000 0.217 242 A C 2.204 179.831 177.584 0.072 0.000 1.181 242 A CA 1.048 53.134 52.037 0.082 0.000 0.623 242 A CB -0.628 18.500 19.000 0.213 0.000 0.818 242 A HN 0.126 nan 8.150 nan 0.000 0.443 243 L N -0.585 120.661 121.223 0.039 0.000 2.046 243 L HA -0.179 4.161 4.340 0.001 0.000 0.208 243 L C 2.557 179.518 176.870 0.152 0.000 1.077 243 L CA 1.190 56.062 54.840 0.054 0.000 0.747 243 L CB -0.660 41.353 42.059 -0.077 0.000 0.896 243 L HN 0.248 nan 8.230 nan 0.000 0.432 244 V N -0.115 119.841 119.914 0.071 0.000 2.255 244 V HA -0.304 3.816 4.120 0.001 0.000 0.247 244 V C 2.599 178.723 176.094 0.050 0.000 1.051 244 V CA 1.844 64.177 62.300 0.055 0.000 1.018 244 V CB -0.635 31.199 31.823 0.018 0.000 0.641 244 V HN 0.411 nan 8.190 nan 0.000 0.445 245 R N -0.139 120.387 120.500 0.043 0.000 2.159 245 R HA -0.112 4.229 4.340 0.001 0.000 0.237 245 R C 2.258 178.577 176.300 0.033 0.000 1.131 245 R CA 1.531 57.648 56.100 0.030 0.000 0.982 245 R CB -0.368 29.949 30.300 0.027 0.000 0.868 245 R HN 0.396 nan 8.270 nan 0.000 0.453 246 S N -0.824 114.922 115.700 0.078 0.000 2.603 246 S HA 0.105 4.575 4.470 0.001 0.000 0.220 246 S C 0.957 175.536 174.600 -0.035 0.000 0.967 246 S CA 0.688 58.933 58.200 0.074 0.000 0.920 246 S CB 0.884 64.206 63.200 0.202 0.000 0.773 246 S HN 0.674 nan 8.310 nan 0.000 0.529 247 G N 0.517 109.299 108.800 -0.030 0.000 2.130 247 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 247 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 247 G C -0.264 174.508 174.900 -0.213 0.000 0.999 247 G CA -0.449 44.572 45.100 -0.131 0.000 0.686 247 G HN 0.469 nan 8.290 nan 0.000 0.515 248 Y N -0.088 120.183 120.300 -0.049 0.000 2.376 248 Y HA 0.608 5.158 4.550 0.001 0.000 0.325 248 Y C 0.771 176.630 175.900 -0.068 0.000 1.199 248 Y CA -0.649 57.415 58.100 -0.059 0.000 1.206 248 Y CB 1.278 39.706 38.460 -0.054 0.000 1.229 248 Y HN 0.054 nan 8.280 nan 0.000 0.480 249 K N 2.225 122.676 120.400 0.085 0.000 2.263 249 K HA 0.419 4.740 4.320 0.001 0.000 0.272 249 K C -1.462 175.114 176.600 -0.040 0.000 1.033 249 K CA -0.469 55.817 56.287 -0.002 0.000 0.884 249 K CB 0.703 33.172 32.500 -0.050 0.000 1.107 249 K HN 0.530 nan 8.250 nan 0.000 0.460 250 V N 7.008 126.889 119.914 -0.056 0.000 2.397 250 V HA 0.059 4.179 4.120 0.001 0.000 0.262 250 V C 1.402 177.389 176.094 -0.179 0.000 1.047 250 V CA -0.224 62.015 62.300 -0.102 0.000 1.003 250 V CB 0.459 32.242 31.823 -0.066 0.000 1.037 250 V HN 0.767 nan 8.190 nan 0.000 0.480 251 R N 2.492 122.784 120.500 -0.347 0.000 2.119 251 R HA 0.108 4.448 4.340 0.001 0.000 0.222 251 R C 0.236 176.363 176.300 -0.288 0.000 1.088 251 R CA 0.562 56.336 56.100 -0.543 0.000 0.984 251 R CB 0.021 29.461 30.300 -1.432 0.000 0.884 251 R HN 0.765 nan 8.270 nan 0.000 0.447 252 D N -0.923 119.415 120.400 -0.103 0.000 2.886 252 D HA 0.325 4.965 4.640 0.001 0.000 0.216 252 D C -2.023 174.363 176.300 0.144 0.000 1.256 252 D CA -0.545 53.525 54.000 0.117 0.000 0.844 252 D CB 1.291 42.313 40.800 0.369 0.000 1.669 252 D HN -0.166 nan 8.370 nan 0.000 0.513 253 L N 3.429 124.751 121.223 0.165 0.000 2.541 253 L HA 0.555 4.896 4.340 0.001 0.000 0.266 253 L C -1.387 175.637 176.870 0.258 0.000 0.966 253 L CA -0.162 54.790 54.840 0.188 0.000 0.871 253 L CB 1.254 43.362 42.059 0.082 0.000 1.232 253 L HN 0.485 nan 8.230 nan 0.000 0.408 254 R N 2.562 123.306 120.500 0.407 0.000 2.832 254 R HA 0.873 5.214 4.340 0.001 0.000 0.271 254 R C -0.871 175.766 176.300 0.561 0.000 0.996 254 R CA -0.971 55.406 56.100 0.462 0.000 0.977 254 R CB 2.205 32.814 30.300 0.516 0.000 1.168 254 R HN 0.488 nan 8.270 nan 0.000 0.482 255 T N 1.263 116.080 114.554 0.438 0.000 2.861 255 T HA 0.261 4.611 4.350 0.001 0.000 0.287 255 T C -1.682 173.010 174.700 -0.014 0.000 1.003 255 T CA -0.556 61.684 62.100 0.233 0.000 0.977 255 T CB 0.964 69.904 68.868 0.120 0.000 0.996 255 T HN 0.429 nan 8.240 nan 0.000 0.448 256 Y N 4.039 123.963 120.300 -0.627 0.000 2.331 256 Y HA 0.621 5.172 4.550 0.001 0.000 0.338 256 Y C -0.592 175.038 175.900 -0.450 0.000 0.976 256 Y CA -1.131 56.426 58.100 -0.906 0.000 1.137 256 Y CB 0.460 37.804 38.460 -1.859 0.000 1.172 256 Y HN 0.564 nan 8.280 nan 0.000 0.478 257 I N 7.460 127.597 120.570 -0.721 0.000 2.371 257 I HA 0.111 4.282 4.170 0.001 0.000 0.290 257 I C -0.025 175.647 176.117 -0.742 0.000 1.028 257 I CA -0.543 60.440 61.300 -0.529 0.000 1.345 257 I CB 1.027 38.824 38.000 -0.339 0.000 1.407 257 I HN 0.648 nan 8.210 nan 0.000 0.501 258 M N 10.087 129.446 119.600 -0.401 0.000 2.251 258 M HA 0.251 4.731 4.480 0.001 0.000 0.346 258 M C -2.298 173.847 176.300 -0.257 0.000 1.499 258 M CA -1.570 53.563 55.300 -0.279 0.000 1.128 258 M CB -0.019 32.500 32.600 -0.135 0.000 1.809 258 M HN 0.177 nan 8.290 nan 0.000 0.464 259 P HA 0.207 nan 4.420 nan 0.000 0.272 259 P C -0.123 177.091 177.300 -0.142 0.000 1.223 259 P CA -0.160 62.841 63.100 -0.165 0.000 0.784 259 P CB 0.490 32.130 31.700 -0.101 0.000 0.923 260 A N 2.526 125.313 122.820 -0.055 0.000 1.903 260 A HA -0.277 4.044 4.320 0.001 0.000 0.219 260 A C 1.902 179.471 177.584 -0.024 0.000 1.191 260 A CA 2.492 54.512 52.037 -0.029 0.000 0.638 260 A CB -2.054 16.953 19.000 0.011 0.000 0.823 260 A HN 0.863 nan 8.150 nan 0.000 0.451 261 H N -1.665 117.386 119.070 -0.032 0.000 2.546 261 H HA 0.251 4.808 4.556 0.001 0.000 0.277 261 H C 1.169 176.479 175.328 -0.030 0.000 1.004 261 H CA 1.183 57.215 56.048 -0.027 0.000 1.231 261 H CB -0.301 29.449 29.762 -0.021 0.000 1.382 261 H HN 0.388 nan 8.280 nan 0.000 0.580 262 L N 0.453 121.391 121.223 -0.475 0.000 2.667 262 L HA 0.168 4.509 4.340 0.001 0.000 0.232 262 L C 0.094 176.849 176.870 -0.191 0.000 1.138 262 L CA 0.008 54.644 54.840 -0.340 0.000 0.921 262 L CB 0.126 41.964 42.059 -0.368 0.000 1.180 262 L HN 0.334 nan 8.230 nan 0.000 0.487 263 Q N 0.680 120.395 119.800 -0.142 0.000 2.490 263 Q HA 0.085 4.425 4.340 0.001 0.000 0.226 263 Q C 0.922 176.882 176.000 -0.067 0.000 1.132 263 Q CA -0.099 55.642 55.803 -0.103 0.000 0.928 263 Q CB 0.600 29.291 28.738 -0.078 0.000 1.299 263 Q HN 0.183 nan 8.270 nan 0.000 0.528 264 T N -2.261 112.249 114.554 -0.074 0.000 3.054 264 T HA 0.305 4.656 4.350 0.001 0.000 0.255 264 T C 1.254 175.954 174.700 0.001 0.000 1.035 264 T CA 0.256 62.332 62.100 -0.040 0.000 0.941 264 T CB 0.524 69.355 68.868 -0.062 0.000 1.026 264 T HN 0.711 nan 8.240 nan 0.000 0.533 265 G N 1.296 110.113 108.800 0.028 0.000 2.175 265 G HA2 -0.334 3.627 3.960 0.001 0.000 0.244 265 G HA3 -0.334 3.627 3.960 0.001 0.000 0.244 265 G C 0.912 175.931 174.900 0.197 0.000 0.982 265 G CA 0.510 45.690 45.100 0.133 0.000 0.641 265 G HN 1.328 nan 8.290 nan 0.000 0.527 266 V N -1.466 118.487 119.914 0.065 0.000 3.541 266 V HA 0.513 4.634 4.120 0.001 0.000 0.267 266 V C 0.425 176.511 176.094 -0.013 0.000 1.213 266 V CA 1.546 63.899 62.300 0.088 0.000 1.149 266 V CB -0.328 31.493 31.823 -0.003 0.000 0.822 266 V HN 0.963 nan 8.190 nan 0.000 0.462 267 D N -0.708 119.450 120.400 -0.402 0.000 2.879 267 D HA 0.214 4.855 4.640 0.001 0.000 0.346 267 D C -0.945 174.700 176.300 -1.091 0.000 1.390 267 D CA 0.231 53.584 54.000 -1.078 0.000 0.838 267 D CB 0.012 40.533 40.800 -0.465 0.000 1.416 267 D HN 0.141 nan 8.370 nan 0.000 0.493 268 D N -0.195 119.573 120.400 -1.053 0.000 2.720 268 D HA 0.197 4.837 4.640 0.001 0.000 0.285 268 D C -0.148 175.971 176.300 -0.303 0.000 1.359 268 D CA -0.447 53.233 54.000 -0.534 0.000 0.818 268 D CB -0.092 40.465 40.800 -0.406 0.000 1.108 268 D HN 0.303 nan 8.370 nan 0.000 0.474 269 V N 1.100 120.850 119.914 -0.273 0.000 2.694 269 V HA 0.006 4.126 4.120 0.001 0.000 0.306 269 V C 0.875 176.904 176.094 -0.108 0.000 1.054 269 V CA 0.444 62.655 62.300 -0.148 0.000 1.161 269 V CB 1.040 32.789 31.823 -0.123 0.000 0.916 269 V HN 0.092 nan 8.190 nan 0.000 0.490 270 K N 4.699 125.059 120.400 -0.066 0.000 2.335 270 K HA 0.383 4.704 4.320 0.001 0.000 0.195 270 K C 0.486 177.044 176.600 -0.071 0.000 1.058 270 K CA 0.960 57.207 56.287 -0.067 0.000 0.988 270 K CB 0.877 33.347 32.500 -0.050 0.000 0.880 270 K HN 0.867 nan 8.250 nan 0.000 0.513 271 G N -0.124 108.658 108.800 -0.030 0.000 2.550 271 G HA2 0.468 4.428 3.960 0.001 0.000 0.293 271 G HA3 0.468 4.428 3.960 0.001 0.000 0.293 271 G C -1.712 173.220 174.900 0.054 0.000 1.402 271 G CA -0.517 44.566 45.100 -0.029 0.000 0.784 271 G HN -0.162 nan 8.290 nan 0.000 0.482 272 V N 0.469 120.404 119.914 0.036 0.000 2.709 272 V HA 0.693 4.814 4.120 0.001 0.000 0.308 272 V C -0.798 175.343 176.094 0.079 0.000 1.062 272 V CA -0.707 61.622 62.300 0.049 0.000 0.901 272 V CB 1.343 33.200 31.823 0.056 0.000 1.003 272 V HN 0.886 nan 8.190 nan 0.000 0.425 273 F N 3.349 123.380 119.950 0.135 0.000 2.458 273 F HA 0.870 5.397 4.527 0.000 0.000 0.330 273 F C -1.199 174.838 175.800 0.397 0.000 1.082 273 F CA -1.583 56.563 58.000 0.243 0.000 0.995 273 F CB 1.400 40.467 39.000 0.111 0.000 1.170 273 F HN 0.399 nan 8.300 nan 0.000 0.478 274 F N 2.819 123.091 119.950 0.538 0.000 2.507 274 F HA 0.810 5.338 4.527 0.001 0.000 0.328 274 F C -1.191 174.797 175.800 0.313 0.000 1.136 274 F CA -0.936 57.235 58.000 0.285 0.000 0.930 274 F CB 1.313 40.362 39.000 0.081 0.000 1.166 274 F HN 0.932 nan 8.300 nan 0.000 0.436 275 A N 5.518 128.056 122.820 -0.470 0.000 2.331 275 A HA 0.578 4.898 4.320 0.001 0.000 0.320 275 A C -2.276 174.948 177.584 -0.601 0.000 1.138 275 A CA -0.469 51.364 52.037 -0.340 0.000 0.790 275 A CB 0.616 19.568 19.000 -0.080 0.000 1.206 275 A HN 0.837 nan 8.150 nan 0.000 0.470 276 W N 3.336 124.361 121.300 -0.459 0.000 2.318 276 W HA 0.683 5.343 4.660 0.000 0.000 0.315 276 W C -0.609 175.833 176.519 -0.128 0.000 1.033 276 W CA -1.302 55.875 57.345 -0.281 0.000 1.275 276 W CB 0.891 30.299 29.460 -0.086 0.000 1.250 276 W HN 0.933 nan 8.180 nan 0.000 0.421 277 A N 5.224 128.119 122.820 0.125 0.000 2.386 277 A HA 0.669 4.989 4.320 0.001 0.000 0.311 277 A C -1.364 176.356 177.584 0.226 0.000 1.068 277 A CA -0.747 51.284 52.037 -0.010 0.000 0.743 277 A CB 1.865 20.699 19.000 -0.277 0.000 1.258 277 A HN 0.608 nan 8.150 nan 0.000 0.429 278 Q N 1.483 121.395 119.800 0.188 0.000 2.333 278 Q HA 0.347 4.688 4.340 0.001 0.000 0.268 278 Q C -0.653 175.395 176.000 0.080 0.000 1.007 278 Q CA -0.591 55.274 55.803 0.102 0.000 0.810 278 Q CB 1.180 29.870 28.738 -0.080 0.000 1.264 278 Q HN 0.709 nan 8.270 nan 0.000 0.452 279 K N 2.881 123.247 120.400 -0.056 0.000 2.447 279 K HA 0.163 4.484 4.320 0.001 0.000 0.281 279 K C -0.874 175.595 176.600 -0.219 0.000 1.031 279 K CA -0.041 56.027 56.287 -0.365 0.000 1.019 279 K CB 0.664 32.927 32.500 -0.395 0.000 0.918 279 K HN 0.466 nan 8.250 nan 0.000 0.476 280 V N 0.000 119.791 119.914 -0.204 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 280 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556