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 2d4a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MITILGAGKV GMATAVMLMM RGYDDLLLIA RTPGKPQGEA LDLAHAAAEL DATA SEQUENCE GVDIRISGSN SYEDMRGSDI VLVTAGIGXX XXXXXEQLLE ANANTMADLA DATA SEQUENCE EKIKAYAKDA IVVITTNPVD AMTYVMYKKT GFPRERVIGF SGILDSARMA DATA SEQUENCE YYISQKLGVS FKSVNAIVLG MHGQKMFPVP RLSSVGGVPL EHLMSKEEIE DATA SEQUENCE EVVSETVNAG AKITELRGYS SNYGPAAGLV LTVEAIKRDS KRIYPYSLYL DATA SEQUENCE QGEYGYNDIV AEVPAVIGKS GIERIIELPL TEDEKRKFDE AVQAVKKLVE DATA SEQUENCE TLPPQLRE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 I N 2.906 123.498 120.570 0.036 0.000 2.365 2 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 2 I C -0.094 176.045 176.117 0.037 0.000 1.004 2 I CA -0.297 61.027 61.300 0.039 0.000 1.311 2 I CB 1.876 39.904 38.000 0.047 0.000 1.401 2 I HN 0.563 nan 8.210 nan 0.000 0.491 3 T N 7.128 121.708 114.554 0.043 0.000 2.797 3 T HA 0.581 4.931 4.350 -0.000 0.000 0.279 3 T C -0.121 174.607 174.700 0.047 0.000 0.991 3 T CA -0.339 61.788 62.100 0.045 0.000 0.979 3 T CB 0.988 69.894 68.868 0.063 0.000 0.943 3 T HN 0.258 nan 8.240 nan 0.000 0.444 4 I N 3.510 124.102 120.570 0.037 0.000 2.412 4 I HA 0.352 4.522 4.170 -0.000 0.000 0.296 4 I C -0.912 175.234 176.117 0.049 0.000 0.987 4 I CA -0.960 60.362 61.300 0.036 0.000 1.180 4 I CB 1.431 39.444 38.000 0.021 0.000 1.340 4 I HN 0.226 nan 8.210 nan 0.000 0.455 5 L N 5.845 127.107 121.223 0.064 0.000 2.276 5 L HA 0.666 5.006 4.340 -0.000 0.000 0.286 5 L C 0.601 177.512 176.870 0.069 0.000 1.024 5 L CA 0.360 55.256 54.840 0.093 0.000 0.826 5 L CB 0.579 42.712 42.059 0.123 0.000 1.211 5 L HN 0.912 nan 8.230 nan 0.000 0.422 6 G N 2.080 110.915 108.800 0.058 0.000 4.142 6 G HA2 0.301 4.261 3.960 -0.000 0.000 0.131 6 G HA3 0.301 4.261 3.960 -0.000 0.000 0.131 6 G C 0.462 175.374 174.900 0.019 0.000 2.153 6 G CA 0.197 45.320 45.100 0.039 0.000 0.993 6 G HN 1.076 nan 8.290 nan 0.000 0.294 7 A N -0.097 122.727 122.820 0.007 0.000 2.861 7 A HA 0.137 4.457 4.320 -0.000 0.000 0.261 7 A C 2.041 179.619 177.584 -0.010 0.000 1.351 7 A CA 2.381 54.415 52.037 -0.006 0.000 0.904 7 A CB -1.753 17.238 19.000 -0.016 0.000 1.076 7 A HN 2.274 nan 8.150 nan 0.000 0.729 8 G N -1.248 107.548 108.800 -0.007 0.000 2.624 8 G HA2 0.380 4.340 3.960 -0.000 0.000 0.217 8 G HA3 0.380 4.340 3.960 -0.000 0.000 0.217 8 G C 0.788 175.675 174.900 -0.023 0.000 1.506 8 G CA 0.468 45.558 45.100 -0.017 0.000 1.072 8 G HN 0.494 nan 8.290 nan 0.000 0.568 9 K N -1.506 118.874 120.400 -0.032 0.000 2.062 9 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 9 K C 2.380 178.968 176.600 -0.021 0.000 1.051 9 K CA 1.130 57.396 56.287 -0.036 0.000 0.941 9 K CB -0.318 32.152 32.500 -0.051 0.000 0.719 9 K HN 0.176 nan 8.250 nan 0.000 0.440 10 V N -0.067 119.837 119.914 -0.017 0.000 2.951 10 V HA 0.081 4.201 4.120 -0.000 0.000 0.255 10 V C 1.693 177.778 176.094 -0.014 0.000 1.088 10 V CA 1.712 63.997 62.300 -0.026 0.000 1.109 10 V CB -0.034 31.775 31.823 -0.023 0.000 0.724 10 V HN 0.442 nan 8.190 nan 0.000 0.471 11 G N -0.013 108.784 108.800 -0.005 0.000 2.421 11 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 11 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 11 G C 1.489 176.392 174.900 0.004 0.000 1.171 11 G CA 1.236 46.336 45.100 0.000 0.000 0.775 11 G HN 0.389 nan 8.290 nan 0.000 0.543 12 M N 1.078 120.682 119.600 0.006 0.000 2.200 12 M HA 0.201 4.681 4.480 -0.000 0.000 0.265 12 M C 2.974 179.295 176.300 0.036 0.000 1.066 12 M CA 0.918 56.227 55.300 0.015 0.000 1.127 12 M CB -1.158 31.449 32.600 0.012 0.000 1.379 12 M HN 0.310 nan 8.290 nan 0.000 0.420 13 A N -0.163 122.690 122.820 0.056 0.000 1.877 13 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 13 A C 2.308 179.931 177.584 0.065 0.000 1.186 13 A CA 2.365 54.469 52.037 0.111 0.000 0.620 13 A CB -1.190 17.916 19.000 0.177 0.000 0.822 13 A HN 0.467 nan 8.150 nan 0.000 0.443 14 T N 0.459 115.030 114.554 0.028 0.000 2.684 14 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 14 T C 2.210 176.918 174.700 0.013 0.000 1.036 14 T CA 1.849 63.953 62.100 0.005 0.000 1.148 14 T CB -0.540 68.317 68.868 -0.018 0.000 0.863 14 T HN 0.629 nan 8.240 nan 0.000 0.436 15 A N 0.822 123.650 122.820 0.013 0.000 1.940 15 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 15 A C 2.594 180.181 177.584 0.006 0.000 1.176 15 A CA 1.415 53.457 52.037 0.009 0.000 0.631 15 A CB -0.967 18.036 19.000 0.004 0.000 0.814 15 A HN 0.372 nan 8.150 nan 0.000 0.446 16 V N -0.082 119.840 119.914 0.013 0.000 2.307 16 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 16 V C 2.643 178.733 176.094 -0.007 0.000 1.045 16 V CA 2.240 64.544 62.300 0.006 0.000 1.024 16 V CB -0.718 31.117 31.823 0.020 0.000 0.651 16 V HN 0.582 nan 8.190 nan 0.000 0.449 17 M N -0.867 118.734 119.600 0.000 0.000 2.159 17 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 17 M C 2.192 178.474 176.300 -0.030 0.000 1.063 17 M CA 1.796 57.088 55.300 -0.013 0.000 1.110 17 M CB -0.438 32.164 32.600 0.003 0.000 1.374 17 M HN 0.262 nan 8.290 nan 0.000 0.411 18 L N -0.266 120.954 121.223 -0.006 0.000 2.141 18 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 18 L C 2.760 179.594 176.870 -0.059 0.000 1.094 18 L CA 0.719 55.560 54.840 0.002 0.000 0.763 18 L CB -0.472 41.619 42.059 0.053 0.000 0.908 18 L HN 0.440 nan 8.230 nan 0.000 0.437 19 M N -0.538 119.036 119.600 -0.044 0.000 2.132 19 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 19 M C 2.347 178.598 176.300 -0.081 0.000 1.065 19 M CA 1.841 57.111 55.300 -0.050 0.000 1.122 19 M CB -0.208 32.374 32.600 -0.029 0.000 1.365 19 M HN 0.214 nan 8.290 nan 0.000 0.411 20 M N -0.043 119.506 119.600 -0.085 0.000 2.108 20 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 20 M C 2.018 178.220 176.300 -0.162 0.000 1.066 20 M CA 1.506 56.749 55.300 -0.096 0.000 1.107 20 M CB -1.341 31.212 32.600 -0.078 0.000 1.356 20 M HN 0.274 nan 8.290 nan 0.000 0.406 21 R N -0.170 120.170 120.500 -0.268 0.000 2.148 21 R HA 0.024 4.364 4.340 -0.000 0.000 0.223 21 R C 1.219 177.223 176.300 -0.494 0.000 1.088 21 R CA 0.957 56.742 56.100 -0.524 0.000 0.985 21 R CB -0.877 28.802 30.300 -1.036 0.000 0.880 21 R HN 0.628 nan 8.270 nan 0.000 0.451 22 G N 1.078 109.700 108.800 -0.298 0.000 2.305 22 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.287 22 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.287 22 G C 0.287 175.142 174.900 -0.076 0.000 1.036 22 G CA 0.656 45.668 45.100 -0.147 0.000 0.887 22 G HN 0.308 nan 8.290 nan 0.000 0.505 23 Y N -0.178 120.128 120.300 0.010 0.000 2.293 23 Y HA 0.302 4.852 4.550 0.000 0.000 0.291 23 Y C 1.652 177.558 175.900 0.011 0.000 1.137 23 Y CA 1.163 59.271 58.100 0.013 0.000 1.202 23 Y CB 0.163 38.633 38.460 0.016 0.000 0.990 23 Y HN 0.493 nan 8.280 nan 0.000 0.537 24 D N -2.631 117.866 120.400 0.161 0.000 2.764 24 D HA 0.091 4.731 4.640 -0.000 0.000 0.293 24 D C -1.740 174.596 176.300 0.060 0.000 1.287 24 D CA -0.695 53.362 54.000 0.096 0.000 0.768 24 D CB 0.769 41.626 40.800 0.096 0.000 1.288 24 D HN -0.257 nan 8.370 nan 0.000 0.426 25 D N 0.455 120.880 120.400 0.041 0.000 2.382 25 D HA 0.311 4.951 4.640 -0.000 0.000 0.240 25 D C -0.127 176.189 176.300 0.026 0.000 1.146 25 D CA 0.355 54.370 54.000 0.026 0.000 0.897 25 D CB 0.692 41.502 40.800 0.017 0.000 1.197 25 D HN 0.208 nan 8.370 nan 0.000 0.432 26 L N 0.991 122.223 121.223 0.015 0.000 2.341 26 L HA 0.603 4.943 4.340 -0.000 0.000 0.267 26 L C -0.336 176.535 176.870 0.002 0.000 1.009 26 L CA -0.915 53.932 54.840 0.013 0.000 0.819 26 L CB 2.099 44.164 42.059 0.009 0.000 1.323 26 L HN 0.100 nan 8.230 nan 0.000 0.425 27 L N 2.818 124.043 121.223 0.004 0.000 2.470 27 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 27 L C -1.581 175.284 176.870 -0.009 0.000 0.964 27 L CA -0.616 54.219 54.840 -0.007 0.000 0.839 27 L CB 2.146 44.204 42.059 -0.002 0.000 1.276 27 L HN 0.429 nan 8.230 nan 0.000 0.403 28 L N 5.984 127.193 121.223 -0.024 0.000 2.296 28 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 28 L C -0.362 176.477 176.870 -0.051 0.000 1.023 28 L CA -0.233 54.591 54.840 -0.027 0.000 0.812 28 L CB 1.570 43.609 42.059 -0.033 0.000 1.223 28 L HN 0.536 nan 8.230 nan 0.000 0.421 29 I N 3.269 123.811 120.570 -0.045 0.000 2.468 29 I HA 0.637 4.807 4.170 -0.000 0.000 0.285 29 I C -0.251 175.813 176.117 -0.089 0.000 1.039 29 I CA -0.384 60.847 61.300 -0.114 0.000 1.074 29 I CB 2.056 39.980 38.000 -0.127 0.000 1.228 29 I HN 0.655 nan 8.210 nan 0.000 0.436 30 A N 6.107 128.846 122.820 -0.134 0.000 2.539 30 A HA 0.596 4.916 4.320 -0.000 0.000 0.296 30 A C 0.790 178.311 177.584 -0.104 0.000 1.073 30 A CA -0.849 51.149 52.037 -0.066 0.000 0.700 30 A CB 1.584 20.564 19.000 -0.034 0.000 1.296 30 A HN 0.826 nan 8.150 nan 0.000 0.405 31 R N 0.335 120.824 120.500 -0.019 0.000 2.075 31 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 31 R C 0.009 176.293 176.300 -0.026 0.000 1.126 31 R CA 1.641 57.738 56.100 -0.004 0.000 0.963 31 R CB -1.251 29.089 30.300 0.068 0.000 0.858 31 R HN 0.538 nan 8.270 nan 0.000 0.435 32 T N 5.334 119.877 114.554 -0.019 0.000 2.871 32 T HA 0.109 4.459 4.350 -0.000 0.000 0.296 32 T C -2.244 172.433 174.700 -0.037 0.000 0.998 32 T CA -0.805 61.282 62.100 -0.022 0.000 1.162 32 T CB 1.037 69.894 68.868 -0.018 0.000 0.947 32 T HN 0.258 nan 8.240 nan 0.000 0.536 33 P HA 0.220 nan 4.420 nan 0.000 0.271 33 P C 1.008 178.287 177.300 -0.035 0.000 1.220 33 P CA 0.246 63.322 63.100 -0.039 0.000 0.768 33 P CB 0.856 32.537 31.700 -0.032 0.000 0.848 34 G N 3.492 112.268 108.800 -0.041 0.000 2.336 34 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.233 34 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.233 34 G C 1.203 176.081 174.900 -0.036 0.000 1.053 34 G CA 0.654 45.733 45.100 -0.035 0.000 0.625 34 G HN 0.620 nan 8.290 nan 0.000 0.511 35 K N 1.826 122.204 120.400 -0.036 0.000 2.001 35 K HA -0.028 4.292 4.320 -0.000 0.000 0.214 35 K C 0.511 177.088 176.600 -0.039 0.000 1.050 35 K CA 2.389 58.656 56.287 -0.034 0.000 0.934 35 K CB -0.659 31.823 32.500 -0.031 0.000 0.718 35 K HN 0.457 nan 8.250 nan 0.000 0.443 36 P HA -0.105 nan 4.420 nan 0.000 0.219 36 P C 0.816 178.084 177.300 -0.054 0.000 1.150 36 P CA 1.327 64.397 63.100 -0.050 0.000 0.814 36 P CB 0.116 31.778 31.700 -0.064 0.000 0.787 37 Q N 0.448 120.214 119.800 -0.055 0.000 1.993 37 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 37 Q C 2.655 178.621 176.000 -0.057 0.000 0.984 37 Q CA 2.324 58.093 55.803 -0.056 0.000 0.837 37 Q CB -1.685 27.023 28.738 -0.051 0.000 0.902 37 Q HN 0.259 nan 8.270 nan 0.000 0.423 38 G N 0.011 108.783 108.800 -0.046 0.000 2.442 38 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 38 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 38 G C 1.351 176.223 174.900 -0.048 0.000 1.141 38 G CA 1.073 46.148 45.100 -0.041 0.000 0.763 38 G HN 0.348 nan 8.290 nan 0.000 0.554 39 E N 0.322 120.496 120.200 -0.043 0.000 2.072 39 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 39 E C 2.739 179.306 176.600 -0.055 0.000 0.985 39 E CA 1.060 57.437 56.400 -0.040 0.000 0.801 39 E CB -0.285 29.397 29.700 -0.031 0.000 0.750 39 E HN 0.322 nan 8.360 nan 0.000 0.452 40 A N 0.243 123.024 122.820 -0.065 0.000 2.015 40 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 40 A C 2.049 179.557 177.584 -0.127 0.000 1.163 40 A CA 1.055 53.046 52.037 -0.077 0.000 0.646 40 A CB -0.472 18.488 19.000 -0.068 0.000 0.806 40 A HN 0.356 nan 8.150 nan 0.000 0.448 41 L N -0.046 121.084 121.223 -0.156 0.000 2.072 41 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 41 L C 1.883 178.506 176.870 -0.413 0.000 1.079 41 L CA 2.557 57.218 54.840 -0.298 0.000 0.752 41 L CB -0.532 41.400 42.059 -0.212 0.000 0.906 41 L HN 0.412 nan 8.230 nan 0.000 0.436 42 D N -0.963 119.336 120.400 -0.170 0.000 2.117 42 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 42 D C 2.135 178.407 176.300 -0.048 0.000 0.982 42 D CA 1.131 55.101 54.000 -0.051 0.000 0.828 42 D CB -0.058 40.744 40.800 0.003 0.000 0.967 42 D HN 0.274 nan 8.370 nan 0.000 0.464 43 L N 0.407 121.590 121.223 -0.067 0.000 2.056 43 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 43 L C 2.238 179.079 176.870 -0.050 0.000 1.078 43 L CA 1.898 56.714 54.840 -0.041 0.000 0.749 43 L CB -0.921 41.115 42.059 -0.038 0.000 0.901 43 L HN 0.070 nan 8.230 nan 0.000 0.433 44 A N -1.518 121.235 122.820 -0.112 0.000 1.933 44 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 44 A C 2.140 179.709 177.584 -0.025 0.000 1.175 44 A CA 1.743 53.721 52.037 -0.099 0.000 0.628 44 A CB -0.890 18.013 19.000 -0.162 0.000 0.814 44 A HN 0.620 nan 8.150 nan 0.000 0.444 45 H N -0.282 118.783 119.070 -0.008 0.000 2.387 45 H HA 0.024 4.580 4.556 0.000 0.000 0.299 45 H C 2.471 177.794 175.328 -0.008 0.000 1.090 45 H CA 1.175 57.218 56.048 -0.008 0.000 1.332 45 H CB -0.634 29.123 29.762 -0.007 0.000 1.386 45 H HN 0.524 nan 8.280 nan 0.000 0.516 46 A N 0.904 123.790 122.820 0.110 0.000 1.929 46 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 46 A C 2.655 180.258 177.584 0.031 0.000 1.176 46 A CA 1.406 53.477 52.037 0.055 0.000 0.628 46 A CB -0.698 18.321 19.000 0.032 0.000 0.816 46 A HN 0.412 nan 8.150 nan 0.000 0.444 47 A N -0.098 122.735 122.820 0.022 0.000 1.972 47 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 47 A C 2.412 180.005 177.584 0.015 0.000 1.169 47 A CA 1.896 53.938 52.037 0.008 0.000 0.635 47 A CB -0.802 18.197 19.000 -0.002 0.000 0.810 47 A HN 0.989 nan 8.150 nan 0.000 0.446 48 A N -0.083 122.758 122.820 0.035 0.000 1.968 48 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 48 A C 1.867 179.463 177.584 0.021 0.000 1.169 48 A CA 1.446 53.504 52.037 0.034 0.000 0.638 48 A CB -0.391 18.644 19.000 0.059 0.000 0.812 48 A HN 0.645 nan 8.150 nan 0.000 0.446 49 E N -0.143 120.070 120.200 0.022 0.000 2.107 49 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 49 E C 1.633 178.235 176.600 0.004 0.000 0.982 49 E CA 0.835 57.241 56.400 0.010 0.000 0.809 49 E CB -0.192 29.514 29.700 0.010 0.000 0.756 49 E HN 0.591 nan 8.360 nan 0.000 0.459 50 L N -0.333 120.892 121.223 0.003 0.000 2.418 50 L HA 0.125 4.465 4.340 -0.000 0.000 0.218 50 L C 1.315 178.182 176.870 -0.006 0.000 1.125 50 L CA 0.420 55.258 54.840 -0.005 0.000 0.835 50 L CB -0.071 41.982 42.059 -0.010 0.000 0.953 50 L HN 0.306 nan 8.230 nan 0.000 0.454 51 G N 0.649 109.448 108.800 -0.002 0.000 2.160 51 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 51 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 51 G C 0.087 174.983 174.900 -0.006 0.000 1.022 51 G CA 0.057 45.155 45.100 -0.002 0.000 0.741 51 G HN 0.117 nan 8.290 nan 0.000 0.508 52 V N 1.063 120.971 119.914 -0.009 0.000 2.322 52 V HA 0.213 4.333 4.120 -0.000 0.000 0.258 52 V C 1.246 177.334 176.094 -0.009 0.000 1.074 52 V CA -0.136 62.154 62.300 -0.016 0.000 0.909 52 V CB 1.214 33.020 31.823 -0.027 0.000 1.090 52 V HN 0.247 nan 8.190 nan 0.000 0.486 53 D N 2.982 123.379 120.400 -0.005 0.000 2.389 53 D HA -0.086 4.554 4.640 -0.000 0.000 0.221 53 D C 1.076 177.376 176.300 0.000 0.000 0.974 53 D CA 0.701 54.701 54.000 -0.000 0.000 0.923 53 D CB -0.117 40.684 40.800 0.002 0.000 0.892 53 D HN 0.779 nan 8.370 nan 0.000 0.518 54 I N -1.625 118.944 120.570 -0.003 0.000 3.246 54 I HA 0.040 4.210 4.170 -0.000 0.000 0.280 54 I C 0.368 176.484 176.117 -0.002 0.000 1.239 54 I CA -0.340 60.960 61.300 0.001 0.000 1.336 54 I CB 0.597 38.597 38.000 0.001 0.000 1.383 54 I HN -0.331 nan 8.210 nan 0.000 0.617 55 R N 3.963 124.463 120.500 -0.000 0.000 2.349 55 R HA 0.721 5.061 4.340 -0.000 0.000 0.299 55 R C -0.894 175.400 176.300 -0.010 0.000 1.027 55 R CA -0.575 55.521 56.100 -0.006 0.000 0.958 55 R CB 1.228 31.526 30.300 -0.003 0.000 1.047 55 R HN 0.598 nan 8.270 nan 0.000 0.468 56 I N 1.298 121.856 120.570 -0.021 0.000 2.512 56 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 56 I C -0.590 175.504 176.117 -0.038 0.000 1.069 56 I CA -0.397 60.887 61.300 -0.028 0.000 1.056 56 I CB 2.248 40.227 38.000 -0.036 0.000 1.229 56 I HN 0.554 nan 8.210 nan 0.000 0.429 57 S N 2.801 118.481 115.700 -0.035 0.000 2.634 57 S HA 0.853 5.323 4.470 -0.000 0.000 0.296 57 S C -0.188 174.384 174.600 -0.047 0.000 1.104 57 S CA -0.758 57.417 58.200 -0.042 0.000 0.920 57 S CB 2.326 65.505 63.200 -0.036 0.000 1.111 57 S HN 0.774 nan 8.310 nan 0.000 0.493 58 G N 0.163 108.929 108.800 -0.055 0.000 2.498 58 G HA2 0.722 4.682 3.960 -0.000 0.000 0.312 58 G HA3 0.722 4.682 3.960 -0.000 0.000 0.312 58 G C -1.073 173.782 174.900 -0.074 0.000 1.230 58 G CA -0.638 44.425 45.100 -0.062 0.000 0.968 58 G HN 0.775 nan 8.290 nan 0.000 0.481 59 S N -0.537 115.105 115.700 -0.095 0.000 2.586 59 S HA 0.345 4.815 4.470 -0.000 0.000 0.277 59 S C -0.659 173.833 174.600 -0.180 0.000 1.131 59 S CA -0.767 57.359 58.200 -0.123 0.000 0.848 59 S CB 1.367 64.495 63.200 -0.120 0.000 1.091 59 S HN 0.435 nan 8.310 nan 0.000 0.453 60 N N 1.216 119.798 118.700 -0.197 0.000 2.184 60 N HA 0.134 4.874 4.740 -0.000 0.000 0.206 60 N C -0.365 174.933 175.510 -0.355 0.000 1.151 60 N CA 0.043 52.938 53.050 -0.259 0.000 0.878 60 N CB 1.192 39.585 38.487 -0.157 0.000 1.014 60 N HN 0.466 nan 8.380 nan 0.000 0.512 61 S N 0.528 116.047 115.700 -0.301 0.000 2.474 61 S HA 0.226 4.696 4.470 -0.000 0.000 0.320 61 S C 0.675 175.099 174.600 -0.294 0.000 1.067 61 S CA -0.559 57.481 58.200 -0.268 0.000 1.127 61 S CB 0.012 63.110 63.200 -0.171 0.000 0.971 61 S HN 0.077 nan 8.310 nan 0.000 0.472 62 Y N 3.012 123.230 120.300 -0.136 0.000 2.556 62 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 62 Y C 1.979 177.669 175.900 -0.350 0.000 1.149 62 Y CA 1.203 59.219 58.100 -0.140 0.000 1.329 62 Y CB -0.400 38.042 38.460 -0.030 0.000 0.975 62 Y HN 0.699 nan 8.280 nan 0.000 0.561 63 E N -0.127 119.798 120.200 -0.458 0.000 2.153 63 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 63 E C 1.380 177.821 176.600 -0.266 0.000 0.988 63 E CA 1.264 57.231 56.400 -0.722 0.000 0.811 63 E CB -0.165 29.237 29.700 -0.496 0.000 0.746 63 E HN 0.456 nan 8.360 nan 0.000 0.466 64 D N 0.864 121.167 120.400 -0.161 0.000 2.309 64 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 64 D C 1.788 178.078 176.300 -0.016 0.000 0.968 64 D CA 0.877 54.831 54.000 -0.076 0.000 0.882 64 D CB -0.204 40.548 40.800 -0.080 0.000 0.918 64 D HN 0.418 nan 8.370 nan 0.000 0.503 65 M N -0.605 119.009 119.600 0.023 0.000 2.682 65 M HA 0.119 4.599 4.480 -0.000 0.000 0.235 65 M C 0.089 176.448 176.300 0.097 0.000 1.114 65 M CA 0.140 55.486 55.300 0.076 0.000 1.053 65 M CB -0.006 32.673 32.600 0.132 0.000 1.599 65 M HN -0.333 nan 8.290 nan 0.000 0.520 66 R N 1.695 122.248 120.500 0.090 0.000 2.522 66 R HA 0.328 4.668 4.340 -0.000 0.000 0.284 66 R C 1.090 177.429 176.300 0.064 0.000 1.032 66 R CA 0.934 57.096 56.100 0.103 0.000 1.049 66 R CB 0.078 30.436 30.300 0.097 0.000 0.956 66 R HN 0.620 nan 8.270 nan 0.000 0.422 67 G N 1.568 110.404 108.800 0.059 0.000 2.194 67 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 67 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 67 G C 0.052 174.971 174.900 0.033 0.000 0.987 67 G CA -0.041 45.081 45.100 0.037 0.000 0.635 67 G HN 0.560 nan 8.290 nan 0.000 0.520 68 S N 1.005 116.733 115.700 0.047 0.000 2.576 68 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 68 S C 1.157 175.773 174.600 0.027 0.000 1.339 68 S CA 0.493 58.716 58.200 0.039 0.000 1.039 68 S CB 1.257 64.490 63.200 0.055 0.000 0.902 68 S HN 0.567 nan 8.310 nan 0.000 0.516 69 D N 0.486 120.896 120.400 0.017 0.000 2.346 69 D HA 0.133 4.773 4.640 -0.000 0.000 0.206 69 D C 0.016 176.318 176.300 0.003 0.000 1.001 69 D CA 0.331 54.331 54.000 0.001 0.000 0.871 69 D CB -0.026 40.770 40.800 -0.007 0.000 0.943 69 D HN 0.431 nan 8.370 nan 0.000 0.518 70 I N 0.438 121.019 120.570 0.019 0.000 2.545 70 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 70 I C -1.153 174.991 176.117 0.045 0.000 1.040 70 I CA -1.328 59.987 61.300 0.025 0.000 1.068 70 I CB 2.994 41.004 38.000 0.017 0.000 1.251 70 I HN -0.276 nan 8.210 nan 0.000 0.424 71 V N 6.653 126.602 119.914 0.058 0.000 2.483 71 V HA 0.436 4.556 4.120 -0.000 0.000 0.297 71 V C -0.274 175.857 176.094 0.063 0.000 1.027 71 V CA -0.508 61.835 62.300 0.072 0.000 0.855 71 V CB 1.882 33.766 31.823 0.102 0.000 0.995 71 V HN 0.457 nan 8.190 nan 0.000 0.424 72 L N 5.366 126.621 121.223 0.053 0.000 2.282 72 L HA 0.590 4.930 4.340 -0.000 0.000 0.288 72 L C -0.515 176.384 176.870 0.048 0.000 1.033 72 L CA -0.756 54.109 54.840 0.041 0.000 0.807 72 L CB 1.841 43.913 42.059 0.021 0.000 1.209 72 L HN 0.347 nan 8.230 nan 0.000 0.423 73 V N 2.283 122.227 119.914 0.050 0.000 2.311 73 V HA 0.214 4.334 4.120 -0.000 0.000 0.275 73 V C 0.863 176.985 176.094 0.045 0.000 1.022 73 V CA -0.112 62.219 62.300 0.053 0.000 0.830 73 V CB 1.124 32.979 31.823 0.054 0.000 1.012 73 V HN 0.952 nan 8.190 nan 0.000 0.452 74 T N 0.540 115.118 114.554 0.040 0.000 3.043 74 T HA 0.193 4.543 4.350 -0.000 0.000 0.272 74 T C 1.522 176.243 174.700 0.036 0.000 0.990 74 T CA 0.544 62.663 62.100 0.032 0.000 0.897 74 T CB 0.594 69.470 68.868 0.014 0.000 1.111 74 T HN 0.583 nan 8.240 nan 0.000 0.529 75 A N 1.493 124.339 122.820 0.044 0.000 2.234 75 A HA 0.411 4.731 4.320 -0.000 0.000 0.216 75 A C 1.558 179.164 177.584 0.038 0.000 1.167 75 A CA 0.651 52.715 52.037 0.045 0.000 0.698 75 A CB -1.323 17.712 19.000 0.057 0.000 0.779 75 A HN 0.732 nan 8.150 nan 0.000 0.475 76 G N -0.861 107.963 108.800 0.039 0.000 2.699 76 G HA2 0.352 4.312 3.960 -0.000 0.000 0.246 76 G HA3 0.352 4.312 3.960 -0.000 0.000 0.246 76 G C -0.020 174.898 174.900 0.031 0.000 1.219 76 G CA 0.007 45.129 45.100 0.037 0.000 0.866 76 G HN 0.394 nan 8.290 nan 0.000 0.572 77 I N -0.331 120.256 120.570 0.028 0.000 2.783 77 I HA 0.743 4.913 4.170 -0.000 0.000 0.312 77 I C 0.783 176.917 176.117 0.028 0.000 0.988 77 I CA -0.344 60.971 61.300 0.024 0.000 1.182 77 I CB 1.626 39.637 38.000 0.019 0.000 1.368 77 I HN 0.610 nan 8.210 nan 0.000 0.511 87 Q N 1.011 120.810 119.800 -0.002 0.000 2.466 87 Q HA 0.122 4.462 4.340 -0.000 0.000 0.210 87 Q C 1.467 177.469 176.000 0.003 0.000 0.961 87 Q CA 0.456 56.259 55.803 0.000 0.000 0.953 87 Q CB 0.218 28.956 28.738 0.000 0.000 1.011 87 Q HN 0.148 nan 8.270 nan 0.000 0.516 88 L N -1.337 119.888 121.223 0.004 0.000 2.614 88 L HA 0.093 4.433 4.340 -0.000 0.000 0.185 88 L C 1.601 178.477 176.870 0.010 0.000 1.098 88 L CA 0.524 55.369 54.840 0.008 0.000 0.852 88 L CB -0.586 41.477 42.059 0.008 0.000 1.213 88 L HN 0.244 nan 8.230 nan 0.000 0.491 89 L N 0.630 121.857 121.223 0.007 0.000 2.010 89 L HA -0.308 4.032 4.340 -0.000 0.000 0.219 89 L C 2.442 179.318 176.870 0.010 0.000 1.077 89 L CA 2.653 57.498 54.840 0.008 0.000 0.773 89 L CB -0.743 41.316 42.059 -0.001 0.000 0.892 89 L HN 0.601 nan 8.230 nan 0.000 0.436 90 E N -1.099 119.104 120.200 0.006 0.000 2.072 90 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 90 E C 2.034 178.639 176.600 0.009 0.000 0.985 90 E CA 1.030 57.434 56.400 0.006 0.000 0.801 90 E CB -0.159 29.542 29.700 0.003 0.000 0.750 90 E HN 0.651 nan 8.360 nan 0.000 0.452 91 A N 1.472 124.298 122.820 0.009 0.000 1.873 91 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 91 A C 1.962 179.554 177.584 0.014 0.000 1.186 91 A CA 1.460 53.503 52.037 0.010 0.000 0.616 91 A CB -0.564 18.442 19.000 0.010 0.000 0.823 91 A HN 0.267 nan 8.150 nan 0.000 0.442 92 N N 0.531 119.242 118.700 0.018 0.000 2.120 92 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 92 N C 1.991 177.515 175.510 0.023 0.000 1.024 92 N CA 1.525 54.589 53.050 0.023 0.000 0.852 92 N CB -0.550 37.955 38.487 0.030 0.000 1.003 92 N HN 0.461 nan 8.380 nan 0.000 0.424 93 A N 2.072 124.906 122.820 0.024 0.000 1.883 93 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 93 A C 2.097 179.690 177.584 0.016 0.000 1.186 93 A CA 1.355 53.409 52.037 0.027 0.000 0.624 93 A CB -0.583 18.434 19.000 0.029 0.000 0.822 93 A HN 0.273 nan 8.150 nan 0.000 0.444 94 N N -0.349 118.357 118.700 0.010 0.000 2.104 94 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 94 N C 1.789 177.296 175.510 -0.005 0.000 1.024 94 N CA 2.000 55.050 53.050 0.001 0.000 0.853 94 N CB -0.600 37.888 38.487 0.002 0.000 1.008 94 N HN 0.560 nan 8.380 nan 0.000 0.424 95 T N 1.960 116.516 114.554 0.003 0.000 2.684 95 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 95 T C 2.040 176.732 174.700 -0.013 0.000 1.036 95 T CA 1.052 63.152 62.100 -0.000 0.000 1.148 95 T CB -0.083 68.792 68.868 0.013 0.000 0.863 95 T HN 0.155 nan 8.240 nan 0.000 0.436 96 M N 1.288 120.885 119.600 -0.004 0.000 2.086 96 M HA 0.022 4.502 4.480 -0.000 0.000 0.261 96 M C 2.880 179.156 176.300 -0.041 0.000 1.067 96 M CA 1.583 56.876 55.300 -0.012 0.000 1.116 96 M CB -1.610 30.997 32.600 0.013 0.000 1.348 96 M HN 0.352 nan 8.290 nan 0.000 0.407 97 A N 0.189 122.987 122.820 -0.037 0.000 1.902 97 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 97 A C 1.960 179.496 177.584 -0.080 0.000 1.181 97 A CA 2.324 54.327 52.037 -0.057 0.000 0.623 97 A CB -0.988 17.990 19.000 -0.038 0.000 0.818 97 A HN 0.513 nan 8.150 nan 0.000 0.443 98 D N -0.669 119.688 120.400 -0.071 0.000 2.097 98 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 98 D C 1.660 177.866 176.300 -0.156 0.000 0.989 98 D CA 1.146 55.089 54.000 -0.095 0.000 0.827 98 D CB -0.170 40.589 40.800 -0.069 0.000 0.966 98 D HN 0.209 nan 8.370 nan 0.000 0.456 99 L N 0.464 121.599 121.223 -0.147 0.000 2.141 99 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 99 L C 2.421 179.192 176.870 -0.164 0.000 1.094 99 L CA 1.505 56.233 54.840 -0.187 0.000 0.763 99 L CB -0.951 41.049 42.059 -0.098 0.000 0.908 99 L HN 0.129 nan 8.230 nan 0.000 0.437 100 A N -1.004 121.730 122.820 -0.142 0.000 1.902 100 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 100 A C 2.222 179.682 177.584 -0.207 0.000 1.181 100 A CA 1.377 53.306 52.037 -0.179 0.000 0.623 100 A CB -0.390 18.504 19.000 -0.178 0.000 0.818 100 A HN 0.385 nan 8.150 nan 0.000 0.443 101 E N 0.104 120.197 120.200 -0.179 0.000 2.153 101 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 101 E C 1.819 178.319 176.600 -0.166 0.000 0.988 101 E CA 0.985 57.282 56.400 -0.171 0.000 0.811 101 E CB -0.135 29.485 29.700 -0.134 0.000 0.746 101 E HN 0.486 nan 8.360 nan 0.000 0.466 102 K N 0.529 120.837 120.400 -0.154 0.000 2.031 102 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 102 K C 2.358 178.962 176.600 0.008 0.000 1.049 102 K CA 0.495 56.743 56.287 -0.065 0.000 0.939 102 K CB -0.501 31.855 32.500 -0.239 0.000 0.717 102 K HN 0.181 nan 8.250 nan 0.000 0.438 103 I N 1.641 122.187 120.570 -0.039 0.000 2.208 103 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 103 I C 2.619 178.752 176.117 0.027 0.000 1.097 103 I CA 1.217 62.534 61.300 0.029 0.000 1.363 103 I CB -0.232 37.762 38.000 -0.011 0.000 1.051 103 I HN 0.193 nan 8.210 nan 0.000 0.413 104 K N 1.171 121.478 120.400 -0.155 0.000 2.209 104 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 104 K C 1.903 178.465 176.600 -0.063 0.000 1.048 104 K CA 1.496 57.676 56.287 -0.177 0.000 0.940 104 K CB 0.047 32.357 32.500 -0.317 0.000 0.729 104 K HN 0.357 nan 8.250 nan 0.000 0.451 105 A N -0.661 122.050 122.820 -0.182 0.000 2.035 105 A HA 0.083 4.403 4.320 -0.000 0.000 0.208 105 A C 1.025 178.381 177.584 -0.379 0.000 1.206 105 A CA 0.117 51.930 52.037 -0.374 0.000 0.773 105 A CB -0.029 18.524 19.000 -0.745 0.000 0.878 105 A HN 0.315 nan 8.150 nan 0.000 0.469 106 Y N -1.238 119.096 120.300 0.057 0.000 2.444 106 Y HA 0.536 5.086 4.550 -0.000 0.000 0.249 106 Y C 1.347 177.293 175.900 0.078 0.000 1.134 106 Y CA -0.043 58.096 58.100 0.064 0.000 1.261 106 Y CB 0.459 38.963 38.460 0.073 0.000 1.143 106 Y HN 0.255 nan 8.280 nan 0.000 0.523 107 A N -0.229 122.709 122.820 0.197 0.000 2.959 107 A HA 0.305 4.625 4.320 -0.000 0.000 0.280 107 A C 1.058 178.747 177.584 0.174 0.000 0.953 107 A CA -0.486 51.654 52.037 0.172 0.000 1.047 107 A CB -0.142 18.968 19.000 0.183 0.000 1.147 107 A HN 0.222 nan 8.150 nan 0.000 0.489 108 K N 0.190 120.661 120.400 0.119 0.000 2.286 108 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 108 K C -0.061 176.424 176.600 -0.193 0.000 1.045 108 K CA 1.307 57.625 56.287 0.052 0.000 0.935 108 K CB 0.131 32.646 32.500 0.024 0.000 0.737 108 K HN 0.451 nan 8.250 nan 0.000 0.460 109 D N -0.281 120.030 120.400 -0.149 0.000 2.501 109 D HA 0.149 4.789 4.640 -0.000 0.000 0.226 109 D C -0.447 175.734 176.300 -0.197 0.000 1.198 109 D CA 0.072 53.958 54.000 -0.190 0.000 0.830 109 D CB 0.752 41.498 40.800 -0.091 0.000 1.014 109 D HN 0.113 nan 8.370 nan 0.000 0.496 110 A N 0.525 123.200 122.820 -0.241 0.000 2.311 110 A HA 0.655 4.975 4.320 -0.000 0.000 0.334 110 A C -0.102 177.416 177.584 -0.110 0.000 1.139 110 A CA -0.527 51.449 52.037 -0.102 0.000 0.830 110 A CB 1.072 20.098 19.000 0.044 0.000 1.234 110 A HN 0.101 nan 8.150 nan 0.000 0.483 111 I N 2.066 122.622 120.570 -0.022 0.000 2.297 111 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 111 I C 0.035 176.191 176.117 0.065 0.000 1.033 111 I CA -0.492 60.811 61.300 0.004 0.000 1.253 111 I CB 1.246 39.234 38.000 -0.020 0.000 1.396 111 I HN 0.475 nan 8.210 nan 0.000 0.476 112 V N 6.044 126.028 119.914 0.117 0.000 2.472 112 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 112 V C -0.337 175.803 176.094 0.077 0.000 1.037 112 V CA -0.386 61.980 62.300 0.111 0.000 0.908 112 V CB 1.792 33.701 31.823 0.143 0.000 0.985 112 V HN 0.375 nan 8.190 nan 0.000 0.454 113 V N 6.089 126.043 119.914 0.067 0.000 2.540 113 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 113 V C -0.390 175.756 176.094 0.088 0.000 1.035 113 V CA -0.402 61.943 62.300 0.074 0.000 0.873 113 V CB 1.404 33.267 31.823 0.066 0.000 0.992 113 V HN 0.840 nan 8.190 nan 0.000 0.428 114 I N 3.458 124.097 120.570 0.115 0.000 2.377 114 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 114 I C 0.981 177.185 176.117 0.144 0.000 0.987 114 I CA 0.411 61.777 61.300 0.110 0.000 1.185 114 I CB 1.986 40.049 38.000 0.105 0.000 1.341 114 I HN 0.659 nan 8.210 nan 0.000 0.455 115 T N 1.695 116.316 114.554 0.112 0.000 3.003 115 T HA 0.102 4.452 4.350 -0.000 0.000 0.261 115 T C 0.695 175.466 174.700 0.119 0.000 1.003 115 T CA -0.026 62.148 62.100 0.124 0.000 0.917 115 T CB 0.075 68.960 68.868 0.029 0.000 1.084 115 T HN 0.571 nan 8.240 nan 0.000 0.522 116 T N 3.808 118.421 114.554 0.098 0.000 2.930 116 T HA 0.203 4.553 4.350 -0.000 0.000 0.306 116 T C 0.167 174.931 174.700 0.106 0.000 1.045 116 T CA -0.156 61.996 62.100 0.086 0.000 1.134 116 T CB 0.424 69.334 68.868 0.069 0.000 0.961 116 T HN 0.115 nan 8.240 nan 0.000 0.545 117 N N 2.822 121.580 118.700 0.096 0.000 2.417 117 N HA 0.390 5.130 4.740 -0.000 0.000 0.300 117 N C -2.744 172.805 175.510 0.064 0.000 1.102 117 N CA -1.798 51.309 53.050 0.096 0.000 0.886 117 N CB 1.617 40.159 38.487 0.092 0.000 1.203 117 N HN 0.264 nan 8.380 nan 0.000 0.496 118 P HA 0.018 nan 4.420 nan 0.000 0.271 118 P C 1.169 178.527 177.300 0.096 0.000 1.216 118 P CA -0.338 62.803 63.100 0.069 0.000 0.771 118 P CB 0.822 32.544 31.700 0.038 0.000 0.864 119 V N -0.308 119.681 119.914 0.125 0.000 2.788 119 V HA -0.087 4.033 4.120 -0.000 0.000 0.251 119 V C 0.950 177.109 176.094 0.108 0.000 1.068 119 V CA 1.398 63.771 62.300 0.121 0.000 1.090 119 V CB -1.140 30.760 31.823 0.129 0.000 0.710 119 V HN 0.251 nan 8.190 nan 0.000 0.467 120 D N 1.922 122.377 120.400 0.091 0.000 2.183 120 D HA 0.090 4.730 4.640 -0.000 0.000 0.203 120 D C 2.183 178.544 176.300 0.101 0.000 0.969 120 D CA 1.499 55.545 54.000 0.076 0.000 0.842 120 D CB -0.158 40.660 40.800 0.029 0.000 0.957 120 D HN 0.579 nan 8.370 nan 0.000 0.484 121 A N 0.365 123.231 122.820 0.077 0.000 1.935 121 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 121 A C 1.894 179.567 177.584 0.148 0.000 1.178 121 A CA 0.770 52.854 52.037 0.079 0.000 0.640 121 A CB -0.164 18.851 19.000 0.025 0.000 0.825 121 A HN 0.032 nan 8.150 nan 0.000 0.447 122 M N -0.162 119.512 119.600 0.123 0.000 2.254 122 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 122 M C 1.979 178.362 176.300 0.139 0.000 1.066 122 M CA 1.557 56.927 55.300 0.118 0.000 1.123 122 M CB -1.965 30.691 32.600 0.094 0.000 1.388 122 M HN 0.347 nan 8.290 nan 0.000 0.425 123 T N -0.349 114.299 114.554 0.157 0.000 2.821 123 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 123 T C 1.710 176.531 174.700 0.201 0.000 1.046 123 T CA 0.997 63.191 62.100 0.158 0.000 1.139 123 T CB -0.386 68.570 68.868 0.147 0.000 0.871 123 T HN 0.310 nan 8.240 nan 0.000 0.454 124 Y N 1.879 122.261 120.300 0.135 0.000 2.097 124 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 124 Y C 2.342 178.334 175.900 0.153 0.000 1.152 124 Y CA 1.218 59.430 58.100 0.186 0.000 1.136 124 Y CB -0.612 37.936 38.460 0.147 0.000 0.975 124 Y HN -0.045 nan 8.280 nan 0.000 0.498 125 V N 0.164 120.245 119.914 0.278 0.000 2.233 125 V HA -0.393 3.727 4.120 -0.000 0.000 0.247 125 V C 2.396 178.498 176.094 0.014 0.000 1.050 125 V CA 2.291 64.675 62.300 0.140 0.000 1.010 125 V CB -0.886 31.009 31.823 0.119 0.000 0.637 125 V HN 0.532 nan 8.190 nan 0.000 0.444 126 M N -0.479 119.137 119.600 0.027 0.000 2.108 126 M HA -0.259 4.221 4.480 -0.000 0.000 0.257 126 M C 2.043 178.293 176.300 -0.084 0.000 1.071 126 M CA 2.147 57.427 55.300 -0.033 0.000 1.093 126 M CB -0.858 31.751 32.600 0.014 0.000 1.345 126 M HN 0.488 nan 8.290 nan 0.000 0.403 127 Y N 0.698 120.898 120.300 -0.167 0.000 2.097 127 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 127 Y C 2.021 177.732 175.900 -0.316 0.000 1.152 127 Y CA 2.021 59.969 58.100 -0.254 0.000 1.136 127 Y CB -0.392 37.857 38.460 -0.352 0.000 0.975 127 Y HN 0.124 nan 8.280 nan 0.000 0.498 128 K N 0.422 120.577 120.400 -0.408 0.000 1.991 128 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 128 K C 1.855 178.247 176.600 -0.347 0.000 1.049 128 K CA 1.654 57.682 56.287 -0.432 0.000 0.932 128 K CB -0.421 31.936 32.500 -0.238 0.000 0.717 128 K HN 0.273 nan 8.250 nan 0.000 0.441 129 K N 0.466 120.717 120.400 -0.248 0.000 2.283 129 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 129 K C 2.096 178.509 176.600 -0.312 0.000 1.048 129 K CA 1.415 57.565 56.287 -0.229 0.000 0.948 129 K CB -0.490 31.913 32.500 -0.161 0.000 0.742 129 K HN 0.467 nan 8.250 nan 0.000 0.458 130 T N -3.046 111.253 114.554 -0.426 0.000 2.976 130 T HA 0.113 4.463 4.350 -0.000 0.000 0.257 130 T C 1.455 175.798 174.700 -0.595 0.000 1.051 130 T CA 0.873 62.575 62.100 -0.663 0.000 1.141 130 T CB -0.130 68.107 68.868 -1.052 0.000 0.881 130 T HN 0.261 nan 8.240 nan 0.000 0.461 131 G N 1.425 109.940 108.800 -0.475 0.000 2.160 131 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.244 131 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.244 131 G C -0.216 174.649 174.900 -0.058 0.000 1.022 131 G CA -0.174 44.738 45.100 -0.313 0.000 0.741 131 G HN 0.461 nan 8.290 nan 0.000 0.508 132 F N 0.138 119.946 119.950 -0.236 0.000 2.378 132 F HA 0.593 5.120 4.527 -0.000 0.000 0.325 132 F C -1.317 174.450 175.800 -0.056 0.000 1.097 132 F CA -3.194 54.737 58.000 -0.114 0.000 1.079 132 F CB 0.592 39.559 39.000 -0.054 0.000 1.240 132 F HN -0.136 nan 8.300 nan 0.000 0.519 133 P HA 0.251 nan 4.420 nan 0.000 0.272 133 P C 0.484 177.936 177.300 0.253 0.000 1.240 133 P CA -0.198 63.009 63.100 0.178 0.000 0.791 133 P CB 0.679 32.427 31.700 0.080 0.000 0.978 134 R N 0.715 121.364 120.500 0.247 0.000 2.127 134 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 134 R C 1.663 178.018 176.300 0.092 0.000 1.134 134 R CA 1.503 57.689 56.100 0.142 0.000 0.975 134 R CB -0.540 29.814 30.300 0.091 0.000 0.865 134 R HN 0.534 nan 8.270 nan 0.000 0.447 135 E N 0.445 120.688 120.200 0.072 0.000 2.171 135 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 135 E C 1.393 178.000 176.600 0.012 0.000 0.997 135 E CA 1.204 57.621 56.400 0.029 0.000 0.810 135 E CB -0.024 29.685 29.700 0.014 0.000 0.738 135 E HN 0.273 nan 8.360 nan 0.000 0.467 136 R N -0.100 120.427 120.500 0.045 0.000 2.472 136 R HA 0.219 4.559 4.340 -0.000 0.000 0.279 136 R C -0.540 175.828 176.300 0.114 0.000 0.953 136 R CA 0.004 56.127 56.100 0.039 0.000 1.088 136 R CB 1.181 31.465 30.300 -0.027 0.000 1.197 136 R HN -0.052 nan 8.270 nan 0.000 0.536 137 V N 2.569 122.562 119.914 0.131 0.000 2.266 137 V HA 0.304 4.424 4.120 -0.000 0.000 0.266 137 V C -0.556 175.584 176.094 0.077 0.000 1.036 137 V CA -0.569 61.819 62.300 0.148 0.000 0.828 137 V CB 0.779 32.740 31.823 0.231 0.000 1.081 137 V HN 0.083 nan 8.190 nan 0.000 0.449 138 I N 2.825 123.412 120.570 0.028 0.000 2.353 138 I HA 0.641 4.811 4.170 -0.000 0.000 0.293 138 I C 1.007 177.164 176.117 0.067 0.000 0.992 138 I CA 0.143 61.429 61.300 -0.022 0.000 1.268 138 I CB 1.578 39.445 38.000 -0.222 0.000 1.387 138 I HN 0.508 nan 8.210 nan 0.000 0.478 139 G N 5.218 114.087 108.800 0.115 0.000 2.335 139 G HA2 0.440 4.400 3.960 -0.000 0.000 0.316 139 G HA3 0.440 4.400 3.960 -0.000 0.000 0.316 139 G C -1.039 173.991 174.900 0.216 0.000 1.129 139 G CA -0.410 44.783 45.100 0.154 0.000 0.899 139 G HN 0.400 nan 8.290 nan 0.000 0.448 140 F N 3.650 123.648 119.950 0.080 0.000 2.445 140 F HA 0.441 4.968 4.527 -0.000 0.000 0.359 140 F C 1.161 176.848 175.800 -0.189 0.000 1.101 140 F CA 0.480 58.500 58.000 0.032 0.000 1.177 140 F CB 1.361 40.370 39.000 0.016 0.000 1.110 140 F HN 0.535 nan 8.300 nan 0.000 0.522 141 S N 2.532 117.572 115.700 -1.100 0.000 4.997 141 S HA 0.136 4.606 4.470 -0.000 0.000 0.169 141 S C 1.820 175.845 174.600 -0.958 0.000 1.122 141 S CA 0.231 57.693 58.200 -1.230 0.000 1.305 141 S CB -0.800 61.943 63.200 -0.762 0.000 1.806 141 S HN 0.677 nan 8.310 nan 0.000 0.547 142 G N 2.483 110.898 108.800 -0.642 0.000 2.505 142 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 142 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 142 G C 1.273 175.907 174.900 -0.444 0.000 1.145 142 G CA 1.404 46.233 45.100 -0.452 0.000 0.761 142 G HN 0.555 nan 8.290 nan 0.000 0.571 143 I N -0.154 120.023 120.570 -0.655 0.000 2.264 143 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 143 I C 2.498 178.456 176.117 -0.265 0.000 1.111 143 I CA 0.651 61.682 61.300 -0.448 0.000 1.382 143 I CB -0.107 37.641 38.000 -0.421 0.000 1.060 143 I HN 0.190 nan 8.210 nan 0.000 0.418 144 L N 0.067 121.098 121.223 -0.320 0.000 2.240 144 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 144 L C 1.899 178.748 176.870 -0.035 0.000 1.106 144 L CA 1.798 56.602 54.840 -0.061 0.000 0.793 144 L CB -0.745 41.374 42.059 0.100 0.000 0.927 144 L HN 0.179 nan 8.230 nan 0.000 0.446 145 D N -0.845 119.510 120.400 -0.075 0.000 2.091 145 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 145 D C 2.285 178.574 176.300 -0.018 0.000 0.980 145 D CA 1.693 55.691 54.000 -0.003 0.000 0.831 145 D CB -0.076 40.719 40.800 -0.008 0.000 0.987 145 D HN 0.504 nan 8.370 nan 0.000 0.460 146 S N 1.415 117.077 115.700 -0.063 0.000 2.359 146 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 146 S C 2.275 176.859 174.600 -0.027 0.000 1.035 146 S CA 1.683 59.859 58.200 -0.040 0.000 1.018 146 S CB -0.445 62.726 63.200 -0.049 0.000 0.876 146 S HN 0.226 nan 8.310 nan 0.000 0.448 147 A N 2.379 125.162 122.820 -0.062 0.000 1.908 147 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 147 A C 2.420 179.953 177.584 -0.085 0.000 1.181 147 A CA 1.528 53.506 52.037 -0.098 0.000 0.627 147 A CB -0.705 18.212 19.000 -0.139 0.000 0.818 147 A HN 0.621 nan 8.150 nan 0.000 0.445 148 R N -1.753 118.718 120.500 -0.048 0.000 2.070 148 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 148 R C 2.273 178.620 176.300 0.078 0.000 1.137 148 R CA 1.798 57.884 56.100 -0.024 0.000 0.945 148 R CB -0.445 29.910 30.300 0.091 0.000 0.845 148 R HN 0.567 nan 8.270 nan 0.000 0.430 149 M N 0.849 120.529 119.600 0.134 0.000 2.149 149 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 149 M C 2.091 178.466 176.300 0.125 0.000 1.064 149 M CA 1.894 57.295 55.300 0.168 0.000 1.102 149 M CB -0.243 32.423 32.600 0.110 0.000 1.369 149 M HN 0.185 nan 8.290 nan 0.000 0.408 150 A N -0.926 121.939 122.820 0.076 0.000 1.883 150 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 150 A C 2.165 179.813 177.584 0.107 0.000 1.186 150 A CA 1.944 54.033 52.037 0.087 0.000 0.624 150 A CB -1.504 17.543 19.000 0.078 0.000 0.822 150 A HN 0.740 nan 8.150 nan 0.000 0.444 151 Y N -0.886 119.358 120.300 -0.093 0.000 2.097 151 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 151 Y C 2.213 178.017 175.900 -0.160 0.000 1.152 151 Y CA 2.348 60.356 58.100 -0.154 0.000 1.136 151 Y CB -0.402 37.787 38.460 -0.452 0.000 0.975 151 Y HN 0.380 nan 8.280 nan 0.000 0.498 152 Y N -0.211 120.111 120.300 0.037 0.000 2.352 152 Y HA -0.183 4.367 4.550 -0.000 0.000 0.292 152 Y C 2.385 178.248 175.900 -0.062 0.000 1.136 152 Y CA 1.077 59.144 58.100 -0.056 0.000 1.227 152 Y CB -0.541 37.957 38.460 0.063 0.000 0.991 152 Y HN 0.202 nan 8.280 nan 0.000 0.545 153 I N -0.621 120.003 120.570 0.090 0.000 2.163 153 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 153 I C 2.588 178.709 176.117 0.008 0.000 1.081 153 I CA 1.668 63.004 61.300 0.060 0.000 1.353 153 I CB -0.618 37.423 38.000 0.067 0.000 1.054 153 I HN 0.270 nan 8.210 nan 0.000 0.407 154 S N 0.605 116.298 115.700 -0.012 0.000 2.374 154 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 154 S C 1.910 176.451 174.600 -0.097 0.000 1.037 154 S CA 1.170 59.343 58.200 -0.044 0.000 1.024 154 S CB -0.459 62.730 63.200 -0.018 0.000 0.861 154 S HN 0.420 nan 8.310 nan 0.000 0.456 155 Q N 0.856 120.551 119.800 -0.174 0.000 2.291 155 Q HA 0.103 4.443 4.340 -0.000 0.000 0.205 155 Q C 1.980 177.943 176.000 -0.061 0.000 0.970 155 Q CA 1.054 56.757 55.803 -0.168 0.000 0.876 155 Q CB -0.245 28.336 28.738 -0.262 0.000 0.935 155 Q HN 0.711 nan 8.270 nan 0.000 0.455 156 K N -0.053 120.331 120.400 -0.026 0.000 2.361 156 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 156 K C 1.638 178.236 176.600 -0.004 0.000 1.032 156 K CA 0.030 56.317 56.287 -0.001 0.000 1.048 156 K CB 0.494 33.008 32.500 0.022 0.000 0.842 156 K HN 0.115 nan 8.250 nan 0.000 0.526 157 L N -1.164 120.052 121.223 -0.012 0.000 2.470 157 L HA 0.247 4.587 4.340 -0.000 0.000 0.219 157 L C 0.837 177.695 176.870 -0.020 0.000 1.071 157 L CA 0.470 55.305 54.840 -0.009 0.000 0.850 157 L CB 0.485 42.543 42.059 -0.000 0.000 1.040 157 L HN 0.302 nan 8.230 nan 0.000 0.475 158 G N 1.834 110.612 108.800 -0.036 0.000 2.248 158 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.252 158 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.252 158 G C -0.184 174.684 174.900 -0.054 0.000 1.085 158 G CA 0.166 45.238 45.100 -0.046 0.000 0.845 158 G HN 0.274 nan 8.290 nan 0.000 0.494 159 V N -2.984 116.892 119.914 -0.064 0.000 3.007 159 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 159 V C 0.668 176.691 176.094 -0.119 0.000 1.120 159 V CA -0.317 61.939 62.300 -0.072 0.000 0.980 159 V CB 1.559 33.358 31.823 -0.040 0.000 1.033 159 V HN 1.513 nan 8.190 nan 0.000 0.429 160 S N 1.772 117.378 115.700 -0.156 0.000 2.558 160 S HA 0.201 4.671 4.470 -0.000 0.000 0.288 160 S C 0.737 175.236 174.600 -0.169 0.000 1.318 160 S CA 0.242 58.267 58.200 -0.291 0.000 1.056 160 S CB 0.024 63.075 63.200 -0.248 0.000 0.853 160 S HN 1.093 nan 8.310 nan 0.000 0.505 161 F N 2.845 122.797 119.950 0.003 0.000 2.699 161 F HA 0.290 4.817 4.527 -0.000 0.000 0.298 161 F C 1.647 177.461 175.800 0.022 0.000 1.154 161 F CA 0.074 58.081 58.000 0.012 0.000 1.457 161 F CB -0.834 38.188 39.000 0.036 0.000 1.106 161 F HN 0.537 nan 8.300 nan 0.000 0.585 162 K N 0.361 120.930 120.400 0.280 0.000 2.288 162 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 162 K C 1.426 178.095 176.600 0.116 0.000 1.048 162 K CA 1.093 57.509 56.287 0.216 0.000 0.956 162 K CB -0.194 32.383 32.500 0.129 0.000 0.746 162 K HN 0.183 nan 8.250 nan 0.000 0.461 163 S N 0.642 116.387 115.700 0.075 0.000 2.634 163 S HA 0.090 4.560 4.470 -0.000 0.000 0.221 163 S C -0.024 174.609 174.600 0.056 0.000 0.952 163 S CA -0.167 58.060 58.200 0.047 0.000 0.930 163 S CB 0.416 63.624 63.200 0.014 0.000 0.780 163 S HN -0.087 nan 8.310 nan 0.000 0.498 164 V N 2.645 122.612 119.914 0.088 0.000 2.417 164 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 164 V C -0.109 176.029 176.094 0.073 0.000 1.024 164 V CA -0.904 61.444 62.300 0.080 0.000 0.861 164 V CB 1.596 33.479 31.823 0.100 0.000 0.985 164 V HN 0.307 nan 8.190 nan 0.000 0.436 165 N N 3.208 121.940 118.700 0.054 0.000 2.800 165 N HA 0.552 5.292 4.740 -0.000 0.000 0.240 165 N C -0.294 175.237 175.510 0.035 0.000 1.096 165 N CA -0.343 52.733 53.050 0.043 0.000 0.877 165 N CB 0.747 39.254 38.487 0.034 0.000 1.138 165 N HN 0.857 nan 8.380 nan 0.000 0.509 166 A N 4.041 126.881 122.820 0.034 0.000 2.276 166 A HA 0.448 4.768 4.320 -0.000 0.000 0.300 166 A C -0.033 177.550 177.584 -0.002 0.000 1.235 166 A CA -0.413 51.637 52.037 0.023 0.000 0.867 166 A CB 0.246 19.266 19.000 0.033 0.000 1.137 166 A HN 0.624 nan 8.150 nan 0.000 0.527 167 I N 3.238 123.799 120.570 -0.016 0.000 2.392 167 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 167 I C -0.031 176.023 176.117 -0.105 0.000 0.985 167 I CA -0.735 60.535 61.300 -0.051 0.000 1.221 167 I CB 1.743 39.718 38.000 -0.041 0.000 1.366 167 I HN 0.551 nan 8.210 nan 0.000 0.467 168 V N 4.769 124.591 119.914 -0.153 0.000 3.078 168 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 168 V C -1.042 174.856 176.094 -0.326 0.000 1.138 168 V CA -0.606 61.541 62.300 -0.255 0.000 1.007 168 V CB 2.375 34.096 31.823 -0.170 0.000 1.045 168 V HN 0.713 nan 8.190 nan 0.000 0.432 169 L N 1.181 122.088 121.223 -0.527 0.000 2.765 169 L HA 0.891 5.231 4.340 -0.000 0.000 0.263 169 L C 0.867 177.627 176.870 -0.183 0.000 1.068 169 L CA -0.021 54.581 54.840 -0.396 0.000 0.903 169 L CB 1.947 43.714 42.059 -0.486 0.000 1.512 169 L HN 1.322 nan 8.230 nan 0.000 0.404 170 G N 0.951 109.879 108.800 0.213 0.000 3.662 170 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.251 170 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.251 170 G C -0.585 174.328 174.900 0.021 0.000 1.815 170 G CA 0.282 45.525 45.100 0.237 0.000 1.373 170 G HN 0.934 nan 8.290 nan 0.000 0.571 171 M N -2.113 117.510 119.600 0.037 0.000 2.895 171 M HA 0.626 5.106 4.480 -0.000 0.000 0.271 171 M C -0.839 175.511 176.300 0.083 0.000 1.174 171 M CA -0.772 54.539 55.300 0.018 0.000 0.816 171 M CB 1.671 34.253 32.600 -0.030 0.000 1.647 171 M HN 0.415 nan 8.290 nan 0.000 0.506 172 H N 0.615 119.661 119.070 -0.041 0.000 2.923 172 H HA 0.585 5.141 4.556 -0.000 0.000 0.251 172 H C -0.218 175.097 175.328 -0.021 0.000 1.741 172 H CA 0.816 56.841 56.048 -0.038 0.000 1.387 172 H CB -0.030 29.707 29.762 -0.040 0.000 1.740 172 H HN 0.896 nan 8.280 nan 0.000 0.544 173 G N 1.849 110.612 108.800 -0.063 0.000 2.498 173 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.181 173 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.181 173 G C 0.288 175.160 174.900 -0.047 0.000 1.169 173 G CA -0.147 44.897 45.100 -0.094 0.000 0.992 173 G HN 0.455 nan 8.290 nan 0.000 0.490 174 Q N -0.071 119.707 119.800 -0.037 0.000 2.167 174 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 174 Q C 1.588 177.589 176.000 0.003 0.000 0.970 174 Q CA 1.456 57.246 55.803 -0.021 0.000 0.855 174 Q CB -0.131 28.590 28.738 -0.028 0.000 0.911 174 Q HN 0.270 nan 8.270 nan 0.000 0.438 175 K N 0.273 120.673 120.400 -0.000 0.000 2.487 175 K HA 0.154 4.474 4.320 -0.000 0.000 0.192 175 K C 0.508 177.175 176.600 0.112 0.000 1.027 175 K CA -0.016 56.286 56.287 0.025 0.000 1.054 175 K CB 0.096 32.583 32.500 -0.023 0.000 0.824 175 K HN 0.271 nan 8.250 nan 0.000 0.510 176 M N 1.528 121.184 119.600 0.094 0.000 2.250 176 M HA 0.063 4.543 4.480 -0.000 0.000 0.337 176 M C -0.717 175.718 176.300 0.226 0.000 1.161 176 M CA 0.188 55.562 55.300 0.125 0.000 1.088 176 M CB -0.218 32.422 32.600 0.067 0.000 1.639 176 M HN 0.190 nan 8.290 nan 0.000 0.447 177 F N 6.418 126.387 119.950 0.031 0.000 2.630 177 F HA 0.755 5.282 4.527 -0.000 0.000 0.325 177 F C -3.053 172.774 175.800 0.046 0.000 1.184 177 F CA -1.699 56.323 58.000 0.038 0.000 1.011 177 F CB 1.123 40.150 39.000 0.044 0.000 1.268 177 F HN 0.402 nan 8.300 nan 0.000 0.480 178 P HA 0.321 nan 4.420 nan 0.000 0.276 178 P C -1.114 176.161 177.300 -0.042 0.000 1.261 178 P CA -0.429 62.607 63.100 -0.106 0.000 0.800 178 P CB 2.458 34.164 31.700 0.011 0.000 1.066 179 V N 2.501 122.388 119.914 -0.046 0.000 2.340 179 V HA 0.146 4.266 4.120 -0.000 0.000 0.277 179 V C -1.567 174.554 176.094 0.045 0.000 1.017 179 V CA -1.495 60.827 62.300 0.037 0.000 0.820 179 V CB 0.889 32.715 31.823 0.005 0.000 1.028 179 V HN 0.434 nan 8.190 nan 0.000 0.436 180 P HA -0.213 nan 4.420 nan 0.000 0.213 180 P C 1.550 178.881 177.300 0.052 0.000 1.176 180 P CA 1.444 64.577 63.100 0.056 0.000 0.919 180 P CB 0.015 31.749 31.700 0.058 0.000 0.791 181 R N -0.039 120.493 120.500 0.054 0.000 2.421 181 R HA -0.033 4.307 4.340 -0.000 0.000 0.208 181 R C 0.940 177.268 176.300 0.046 0.000 1.103 181 R CA 1.169 57.300 56.100 0.051 0.000 1.065 181 R CB -1.030 29.299 30.300 0.049 0.000 0.839 181 R HN 0.275 nan 8.270 nan 0.000 0.480 182 L N -1.101 120.146 121.223 0.040 0.000 3.128 182 L HA 0.275 4.615 4.340 -0.000 0.000 0.277 182 L C -0.183 176.702 176.870 0.025 0.000 1.171 182 L CA -0.368 54.489 54.840 0.029 0.000 1.008 182 L CB 0.937 43.008 42.059 0.021 0.000 1.442 182 L HN 0.001 nan 8.230 nan 0.000 0.584 183 S N 0.606 116.324 115.700 0.031 0.000 2.541 183 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 183 S C 0.132 174.757 174.600 0.040 0.000 1.196 183 S CA -0.451 57.768 58.200 0.032 0.000 1.062 183 S CB 1.821 65.041 63.200 0.033 0.000 1.009 183 S HN 0.348 nan 8.310 nan 0.000 0.502 184 S N 0.983 116.705 115.700 0.037 0.000 2.806 184 S HA 0.841 5.311 4.470 -0.000 0.000 0.306 184 S C -1.246 173.378 174.600 0.039 0.000 1.167 184 S CA -0.780 57.443 58.200 0.039 0.000 0.847 184 S CB 1.334 64.552 63.200 0.029 0.000 1.216 184 S HN 0.420 nan 8.310 nan 0.000 0.532 185 V N 0.844 120.778 119.914 0.034 0.000 2.614 185 V HA 0.635 4.755 4.120 -0.000 0.000 0.281 185 V C 0.750 176.855 176.094 0.020 0.000 1.031 185 V CA 0.091 62.410 62.300 0.031 0.000 0.899 185 V CB 0.382 32.225 31.823 0.034 0.000 1.037 185 V HN 1.874 nan 8.190 nan 0.000 0.456 186 G N 3.135 111.946 108.800 0.017 0.000 2.153 186 G HA2 0.047 4.007 3.960 -0.000 0.000 0.252 186 G HA3 0.047 4.007 3.960 -0.000 0.000 0.252 186 G C 1.237 176.139 174.900 0.003 0.000 0.994 186 G CA 0.948 46.053 45.100 0.008 0.000 0.698 186 G HN 2.342 nan 8.290 nan 0.000 0.521 187 G N -2.947 105.856 108.800 0.006 0.000 2.213 187 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.236 187 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.236 187 G C 0.414 175.308 174.900 -0.010 0.000 0.991 187 G CA 0.436 45.535 45.100 -0.002 0.000 0.629 187 G HN 1.630 nan 8.290 nan 0.000 0.517 188 V N 2.292 122.202 119.914 -0.007 0.000 2.509 188 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 188 V C -1.721 174.385 176.094 0.020 0.000 1.047 188 V CA -1.549 60.741 62.300 -0.017 0.000 0.952 188 V CB 1.585 33.401 31.823 -0.012 0.000 0.988 188 V HN 0.078 nan 8.190 nan 0.000 0.469 189 P HA 0.120 nan 4.420 nan 0.000 0.271 189 P C 0.659 178.038 177.300 0.131 0.000 1.220 189 P CA -0.174 62.992 63.100 0.110 0.000 0.768 189 P CB 0.762 32.592 31.700 0.217 0.000 0.848 190 L N 4.053 125.331 121.223 0.092 0.000 2.079 190 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 190 L C 1.887 178.800 176.870 0.072 0.000 1.081 190 L CA 1.945 56.830 54.840 0.075 0.000 0.752 190 L CB -0.680 41.414 42.059 0.059 0.000 0.896 190 L HN 0.439 nan 8.230 nan 0.000 0.433 191 E N -1.797 118.443 120.200 0.067 0.000 2.265 191 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 191 E C 1.790 178.357 176.600 -0.054 0.000 0.996 191 E CA 1.197 57.596 56.400 -0.001 0.000 0.832 191 E CB -0.134 29.546 29.700 -0.034 0.000 0.756 191 E HN 0.666 nan 8.360 nan 0.000 0.491 192 H N -0.179 118.900 119.070 0.016 0.000 2.431 192 H HA 0.103 4.659 4.556 -0.000 0.000 0.295 192 H C 1.994 177.328 175.328 0.012 0.000 1.038 192 H CA 0.725 56.781 56.048 0.012 0.000 1.360 192 H CB 0.271 30.039 29.762 0.011 0.000 1.433 192 H HN 0.011 nan 8.280 nan 0.000 0.536 193 L N -0.714 120.588 121.223 0.131 0.000 2.131 193 L HA 0.048 4.388 4.340 -0.000 0.000 0.206 193 L C 0.480 177.377 176.870 0.046 0.000 1.087 193 L CA 0.788 55.674 54.840 0.076 0.000 0.767 193 L CB -0.002 42.094 42.059 0.061 0.000 0.917 193 L HN 0.164 nan 8.230 nan 0.000 0.441 194 M N -0.791 118.831 119.600 0.038 0.000 2.535 194 M HA 0.291 4.771 4.480 -0.000 0.000 0.314 194 M C 0.128 176.433 176.300 0.009 0.000 1.153 194 M CA -0.557 54.757 55.300 0.023 0.000 0.924 194 M CB 2.493 35.109 32.600 0.028 0.000 1.710 194 M HN 0.001 nan 8.290 nan 0.000 0.451 195 S N 0.610 116.313 115.700 0.006 0.000 2.624 195 S HA 0.223 4.693 4.470 -0.000 0.000 0.263 195 S C 0.750 175.351 174.600 0.001 0.000 1.287 195 S CA -0.579 57.620 58.200 -0.003 0.000 0.990 195 S CB 1.130 64.329 63.200 -0.002 0.000 0.950 195 S HN 0.768 nan 8.310 nan 0.000 0.561 196 K N 0.574 120.973 120.400 -0.002 0.000 2.152 196 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 196 K C 1.962 178.566 176.600 0.007 0.000 1.048 196 K CA 1.658 57.947 56.287 0.004 0.000 0.933 196 K CB -0.454 32.046 32.500 0.000 0.000 0.721 196 K HN 0.666 nan 8.250 nan 0.000 0.447 197 E N 1.244 121.447 120.200 0.004 0.000 2.031 197 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 197 E C 1.730 178.333 176.600 0.006 0.000 0.994 197 E CA 1.497 57.899 56.400 0.003 0.000 0.800 197 E CB -0.095 29.605 29.700 0.001 0.000 0.752 197 E HN 0.478 nan 8.360 nan 0.000 0.447 198 E N 0.254 120.458 120.200 0.008 0.000 2.033 198 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 198 E C 2.370 178.981 176.600 0.018 0.000 1.011 198 E CA 1.571 57.978 56.400 0.012 0.000 0.815 198 E CB -0.287 29.421 29.700 0.014 0.000 0.755 198 E HN 0.327 nan 8.360 nan 0.000 0.451 199 I N 1.277 121.860 120.570 0.023 0.000 2.335 199 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 199 I C 2.378 178.513 176.117 0.030 0.000 1.129 199 I CA 0.818 62.138 61.300 0.032 0.000 1.402 199 I CB -0.269 37.754 38.000 0.038 0.000 1.069 199 I HN 0.049 nan 8.210 nan 0.000 0.424 200 E N 0.780 120.993 120.200 0.021 0.000 2.110 200 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 200 E C 1.980 178.582 176.600 0.004 0.000 0.988 200 E CA 1.105 57.514 56.400 0.015 0.000 0.804 200 E CB -0.197 29.509 29.700 0.009 0.000 0.745 200 E HN 0.554 nan 8.360 nan 0.000 0.458 201 E N 0.586 120.785 120.200 -0.002 0.000 2.209 201 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 201 E C 1.942 178.526 176.600 -0.026 0.000 0.993 201 E CA 1.322 57.712 56.400 -0.017 0.000 0.819 201 E CB 0.177 29.870 29.700 -0.012 0.000 0.745 201 E HN 0.179 nan 8.360 nan 0.000 0.477 202 V N -2.414 117.501 119.914 0.002 0.000 3.406 202 V HA 0.035 4.155 4.120 -0.000 0.000 0.263 202 V C 1.804 177.911 176.094 0.021 0.000 1.172 202 V CA 0.471 62.787 62.300 0.027 0.000 1.140 202 V CB 0.642 32.525 31.823 0.100 0.000 0.784 202 V HN 0.081 nan 8.190 nan 0.000 0.467 203 V N 0.221 120.142 119.914 0.012 0.000 3.235 203 V HA -0.007 4.113 4.120 -0.000 0.000 0.259 203 V C 2.619 178.704 176.094 -0.016 0.000 1.133 203 V CA 1.722 64.035 62.300 0.022 0.000 1.128 203 V CB 0.213 32.063 31.823 0.046 0.000 0.757 203 V HN 0.619 nan 8.190 nan 0.000 0.469 204 S N -0.115 115.551 115.700 -0.057 0.000 2.406 204 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 204 S C 1.884 176.402 174.600 -0.136 0.000 1.030 204 S CA 1.053 59.208 58.200 -0.074 0.000 0.958 204 S CB 0.010 63.172 63.200 -0.065 0.000 0.811 204 S HN 0.693 nan 8.310 nan 0.000 0.489 205 E N 0.117 120.170 120.200 -0.244 0.000 2.152 205 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 205 E C 1.940 178.241 176.600 -0.499 0.000 0.983 205 E CA 1.342 57.408 56.400 -0.557 0.000 0.818 205 E CB -0.160 28.985 29.700 -0.925 0.000 0.758 205 E HN 0.444 nan 8.360 nan 0.000 0.467 206 T N 1.203 115.652 114.554 -0.176 0.000 2.612 206 T HA -0.129 4.221 4.350 -0.000 0.000 0.259 206 T C 2.213 176.940 174.700 0.046 0.000 1.065 206 T CA 1.741 63.901 62.100 0.100 0.000 1.167 206 T CB -0.335 68.629 68.868 0.161 0.000 0.863 206 T HN 0.185 nan 8.240 nan 0.000 0.407 207 V N 0.620 120.538 119.914 0.007 0.000 2.867 207 V HA -0.045 4.075 4.120 -0.000 0.000 0.260 207 V C 1.424 177.502 176.094 -0.027 0.000 1.099 207 V CA 1.723 64.019 62.300 -0.007 0.000 1.122 207 V CB -0.958 30.862 31.823 -0.005 0.000 0.708 207 V HN 0.305 nan 8.190 nan 0.000 0.490 208 N N 0.233 118.907 118.700 -0.042 0.000 2.299 208 N HA 0.440 5.180 4.740 -0.000 0.000 0.187 208 N C 1.750 177.243 175.510 -0.029 0.000 1.099 208 N CA 0.762 53.785 53.050 -0.046 0.000 0.867 208 N CB 0.250 38.699 38.487 -0.064 0.000 0.974 208 N HN 0.547 nan 8.380 nan 0.000 0.477 209 A N 0.669 123.492 122.820 0.005 0.000 1.849 209 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 209 A C 2.351 179.947 177.584 0.021 0.000 1.202 209 A CA 2.047 54.124 52.037 0.067 0.000 0.629 209 A CB -1.483 17.631 19.000 0.191 0.000 0.834 209 A HN 0.325 nan 8.150 nan 0.000 0.447 210 G N -0.603 108.196 108.800 -0.002 0.000 2.556 210 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 210 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 210 G C 1.747 176.624 174.900 -0.040 0.000 1.156 210 G CA 2.023 47.103 45.100 -0.033 0.000 0.766 210 G HN 1.034 nan 8.290 nan 0.000 0.583 211 A N 0.166 122.965 122.820 -0.035 0.000 2.015 211 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 211 A C 2.213 179.780 177.584 -0.028 0.000 1.163 211 A CA 2.073 54.090 52.037 -0.033 0.000 0.646 211 A CB -0.333 18.648 19.000 -0.031 0.000 0.806 211 A HN 0.442 nan 8.150 nan 0.000 0.448 212 K N 0.288 120.676 120.400 -0.020 0.000 2.103 212 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 212 K C 1.823 178.410 176.600 -0.021 0.000 1.052 212 K CA 1.384 57.663 56.287 -0.012 0.000 0.945 212 K CB -0.313 32.190 32.500 0.005 0.000 0.722 212 K HN 0.671 nan 8.250 nan 0.000 0.443 213 I N -1.934 118.616 120.570 -0.034 0.000 2.617 213 I HA -0.086 4.084 4.170 -0.000 0.000 0.256 213 I C 1.555 177.602 176.117 -0.117 0.000 1.167 213 I CA 0.922 62.178 61.300 -0.072 0.000 1.469 213 I CB -0.568 37.377 38.000 -0.093 0.000 1.098 213 I HN -0.072 nan 8.210 nan 0.000 0.436 214 T N 1.159 115.657 114.554 -0.093 0.000 2.737 214 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 214 T C 1.799 176.472 174.700 -0.045 0.000 1.038 214 T CA 1.872 63.922 62.100 -0.084 0.000 1.144 214 T CB -0.243 68.598 68.868 -0.045 0.000 0.866 214 T HN 0.546 nan 8.240 nan 0.000 0.434 215 E N 0.735 120.917 120.200 -0.030 0.000 2.085 215 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 215 E C 2.098 178.694 176.600 -0.007 0.000 0.994 215 E CA 1.085 57.478 56.400 -0.012 0.000 0.801 215 E CB -0.193 29.501 29.700 -0.010 0.000 0.743 215 E HN 0.446 nan 8.360 nan 0.000 0.453 216 L N 0.224 121.436 121.223 -0.018 0.000 2.068 216 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 216 L C 2.821 179.688 176.870 -0.006 0.000 1.076 216 L CA 1.349 56.185 54.840 -0.006 0.000 0.753 216 L CB -0.375 41.682 42.059 -0.004 0.000 0.910 216 L HN 0.153 nan 8.230 nan 0.000 0.439 217 R N 0.569 121.039 120.500 -0.050 0.000 2.320 217 R HA 0.140 4.480 4.340 -0.000 0.000 0.211 217 R C 1.371 177.676 176.300 0.009 0.000 0.931 217 R CA 0.678 56.737 56.100 -0.067 0.000 1.071 217 R CB -0.211 29.961 30.300 -0.213 0.000 1.025 217 R HN 0.247 nan 8.270 nan 0.000 0.495 218 G N 0.760 109.584 108.800 0.039 0.000 2.216 218 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.269 218 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.269 218 G C -0.131 174.887 174.900 0.197 0.000 0.981 218 G CA 1.337 46.506 45.100 0.115 0.000 0.658 218 G HN 0.744 nan 8.290 nan 0.000 0.539 219 Y N -0.995 119.295 120.300 -0.017 0.000 2.519 219 Y HA 0.679 5.229 4.550 -0.000 0.000 0.336 219 Y C 0.159 176.035 175.900 -0.040 0.000 1.089 219 Y CA -0.992 57.091 58.100 -0.028 0.000 1.025 219 Y CB 0.429 38.868 38.460 -0.034 0.000 1.318 219 Y HN 0.610 nan 8.280 nan 0.000 0.452 220 S N 1.305 117.002 115.700 -0.005 0.000 2.560 220 S HA 0.056 4.526 4.470 -0.000 0.000 0.276 220 S C 0.424 174.939 174.600 -0.141 0.000 1.350 220 S CA -0.180 57.976 58.200 -0.075 0.000 1.024 220 S CB 0.794 63.990 63.200 -0.007 0.000 0.864 220 S HN 1.016 nan 8.310 nan 0.000 0.536 221 S N 1.530 117.147 115.700 -0.137 0.000 2.599 221 S HA -0.012 4.458 4.470 -0.000 0.000 0.303 221 S C 1.220 175.737 174.600 -0.137 0.000 1.267 221 S CA 0.233 58.343 58.200 -0.151 0.000 1.055 221 S CB -0.407 62.757 63.200 -0.059 0.000 0.790 221 S HN 0.923 nan 8.310 nan 0.000 0.500 222 N N 3.690 122.217 118.700 -0.290 0.000 2.419 222 N HA -0.015 4.725 4.740 -0.000 0.000 0.216 222 N C 0.969 176.353 175.510 -0.210 0.000 1.118 222 N CA 0.403 53.297 53.050 -0.260 0.000 0.850 222 N CB -0.471 37.849 38.487 -0.278 0.000 1.292 222 N HN 0.642 nan 8.380 nan 0.000 0.467 223 Y N 1.867 122.162 120.300 -0.008 0.000 2.206 223 Y HA 0.333 4.883 4.550 -0.000 0.000 0.292 223 Y C 2.887 178.759 175.900 -0.047 0.000 1.123 223 Y CA 0.807 58.889 58.100 -0.031 0.000 1.142 223 Y CB -1.115 37.324 38.460 -0.036 0.000 1.006 223 Y HN 0.131 nan 8.280 nan 0.000 0.518 224 G N 1.325 110.188 108.800 0.106 0.000 2.574 224 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 224 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 224 G C -0.654 174.295 174.900 0.082 0.000 1.173 224 G CA 1.470 46.620 45.100 0.083 0.000 0.772 224 G HN 0.323 nan 8.290 nan 0.000 0.585 225 P HA 0.036 nan 4.420 nan 0.000 0.215 225 P C 2.283 179.336 177.300 -0.411 0.000 1.157 225 P CA 1.938 64.930 63.100 -0.180 0.000 0.859 225 P CB -0.229 31.427 31.700 -0.074 0.000 0.786 226 A N 0.549 123.263 122.820 -0.177 0.000 1.859 226 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 226 A C 2.399 179.905 177.584 -0.131 0.000 1.198 226 A CA 2.755 54.716 52.037 -0.128 0.000 0.629 226 A CB -1.817 17.183 19.000 -0.000 0.000 0.830 226 A HN 0.199 nan 8.150 nan 0.000 0.446 227 A N -0.862 121.918 122.820 -0.065 0.000 2.024 227 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 227 A C 2.356 179.884 177.584 -0.093 0.000 1.164 227 A CA 1.999 54.008 52.037 -0.047 0.000 0.643 227 A CB -1.293 17.697 19.000 -0.016 0.000 0.806 227 A HN 0.820 nan 8.150 nan 0.000 0.451 228 G N -0.392 108.285 108.800 -0.206 0.000 2.408 228 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 228 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 228 G C 1.495 176.200 174.900 -0.325 0.000 1.150 228 G CA 0.846 45.814 45.100 -0.219 0.000 0.776 228 G HN 0.432 nan 8.290 nan 0.000 0.542 229 L N 0.408 121.339 121.223 -0.486 0.000 2.131 229 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 229 L C 2.960 179.789 176.870 -0.068 0.000 1.092 229 L CA 0.399 55.084 54.840 -0.259 0.000 0.759 229 L CB -0.385 41.531 42.059 -0.240 0.000 0.903 229 L HN 0.097 nan 8.230 nan 0.000 0.435 230 V N 0.156 120.050 119.914 -0.032 0.000 2.295 230 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 230 V C 2.428 178.575 176.094 0.088 0.000 1.049 230 V CA 1.573 63.925 62.300 0.086 0.000 1.024 230 V CB -0.357 31.531 31.823 0.107 0.000 0.648 230 V HN 0.350 nan 8.190 nan 0.000 0.447 231 L N -0.399 120.848 121.223 0.040 0.000 2.046 231 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 231 L C 2.656 179.576 176.870 0.083 0.000 1.077 231 L CA 2.046 56.912 54.840 0.044 0.000 0.747 231 L CB -1.076 40.931 42.059 -0.087 0.000 0.896 231 L HN 0.368 nan 8.230 nan 0.000 0.432 232 T N -0.414 114.190 114.554 0.083 0.000 2.684 232 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 232 T C 2.006 176.751 174.700 0.076 0.000 1.036 232 T CA 1.368 63.572 62.100 0.173 0.000 1.148 232 T CB -0.211 68.778 68.868 0.202 0.000 0.863 232 T HN 0.053 nan 8.240 nan 0.000 0.436 233 V N 1.279 121.199 119.914 0.010 0.000 2.343 233 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 233 V C 2.518 178.485 176.094 -0.211 0.000 1.051 233 V CA 1.944 64.203 62.300 -0.067 0.000 1.036 233 V CB -0.516 31.285 31.823 -0.036 0.000 0.654 233 V HN 0.569 nan 8.190 nan 0.000 0.451 234 E N 0.195 120.231 120.200 -0.275 0.000 2.072 234 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 234 E C 2.238 178.756 176.600 -0.137 0.000 0.985 234 E CA 1.262 57.422 56.400 -0.400 0.000 0.801 234 E CB -0.219 29.337 29.700 -0.240 0.000 0.750 234 E HN 0.551 nan 8.360 nan 0.000 0.452 235 A N 1.129 123.961 122.820 0.019 0.000 1.908 235 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 235 A C 2.143 179.742 177.584 0.025 0.000 1.181 235 A CA 1.457 53.546 52.037 0.087 0.000 0.627 235 A CB -0.595 18.563 19.000 0.263 0.000 0.818 235 A HN 0.344 nan 8.150 nan 0.000 0.445 236 I N -0.861 119.710 120.570 0.001 0.000 2.193 236 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 236 I C 2.358 178.447 176.117 -0.046 0.000 1.084 236 I CA 1.149 62.437 61.300 -0.021 0.000 1.365 236 I CB -0.302 37.682 38.000 -0.026 0.000 1.064 236 I HN 0.127 nan 8.210 nan 0.000 0.410 237 K N 1.079 121.425 120.400 -0.089 0.000 2.103 237 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 237 K C 2.036 178.597 176.600 -0.064 0.000 1.048 237 K CA 1.444 57.675 56.287 -0.092 0.000 0.930 237 K CB -0.339 32.060 32.500 -0.168 0.000 0.716 237 K HN 0.379 nan 8.250 nan 0.000 0.444 238 R N 0.552 121.014 120.500 -0.064 0.000 2.310 238 R HA -0.037 4.303 4.340 -0.000 0.000 0.202 238 R C -0.123 176.166 176.300 -0.017 0.000 0.933 238 R CA 0.128 56.209 56.100 -0.031 0.000 1.054 238 R CB -0.007 30.279 30.300 -0.023 0.000 0.985 238 R HN 0.117 nan 8.270 nan 0.000 0.489 239 D N 0.537 120.926 120.400 -0.018 0.000 2.708 239 D HA -0.152 4.488 4.640 -0.000 0.000 0.236 239 D C 0.924 177.219 176.300 -0.009 0.000 1.146 239 D CA 0.889 54.882 54.000 -0.012 0.000 0.662 239 D CB -0.788 40.005 40.800 -0.011 0.000 1.059 239 D HN 0.326 nan 8.370 nan 0.000 0.428 240 S N -0.015 115.680 115.700 -0.007 0.000 2.440 240 S HA -0.236 4.234 4.470 -0.000 0.000 0.238 240 S C 1.013 175.600 174.600 -0.022 0.000 1.010 240 S CA 1.032 59.225 58.200 -0.011 0.000 0.972 240 S CB -0.016 63.180 63.200 -0.006 0.000 0.774 240 S HN 0.366 nan 8.310 nan 0.000 0.501 241 K N 0.970 121.359 120.400 -0.019 0.000 3.148 241 K HA -0.150 4.170 4.320 -0.000 0.000 0.267 241 K C -0.263 176.304 176.600 -0.056 0.000 0.996 241 K CA 0.678 56.950 56.287 -0.026 0.000 0.737 241 K CB -1.995 30.493 32.500 -0.019 0.000 1.308 241 K HN 0.662 nan 8.250 nan 0.000 0.470 242 R N -0.056 120.390 120.500 -0.090 0.000 2.649 242 R HA 0.463 4.803 4.340 -0.000 0.000 0.270 242 R C 0.860 177.019 176.300 -0.235 0.000 1.105 242 R CA -0.391 55.576 56.100 -0.222 0.000 1.193 242 R CB 0.553 30.609 30.300 -0.407 0.000 1.120 242 R HN 0.154 nan 8.270 nan 0.000 0.561 243 I N 2.192 122.558 120.570 -0.340 0.000 2.411 243 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 243 I C -1.232 174.729 176.117 -0.259 0.000 1.012 243 I CA -0.560 60.627 61.300 -0.187 0.000 1.119 243 I CB 0.847 38.786 38.000 -0.102 0.000 1.261 243 I HN 0.378 nan 8.210 nan 0.000 0.448 244 Y N 6.778 127.085 120.300 0.012 0.000 2.512 244 Y HA 0.444 4.994 4.550 -0.000 0.000 0.348 244 Y C -2.388 173.355 175.900 -0.262 0.000 0.990 244 Y CA -3.001 54.995 58.100 -0.174 0.000 1.033 244 Y CB 2.077 40.331 38.460 -0.344 0.000 1.259 244 Y HN 0.331 nan 8.280 nan 0.000 0.461 245 P HA 0.200 nan 4.420 nan 0.000 0.282 245 P C -1.436 175.640 177.300 -0.373 0.000 1.274 245 P CA 0.258 63.248 63.100 -0.183 0.000 0.770 245 P CB 0.620 32.212 31.700 -0.180 0.000 0.867 246 Y N 0.020 120.295 120.300 -0.042 0.000 2.633 246 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 246 Y C 0.774 176.639 175.900 -0.058 0.000 1.045 246 Y CA -0.784 57.277 58.100 -0.066 0.000 1.098 246 Y CB 1.837 40.302 38.460 0.009 0.000 1.296 246 Y HN 0.196 nan 8.280 nan 0.000 0.494 247 S N 2.474 118.260 115.700 0.143 0.000 2.422 247 S HA 0.684 5.154 4.470 -0.000 0.000 0.298 247 S C -0.867 173.794 174.600 0.102 0.000 1.118 247 S CA -0.580 57.666 58.200 0.076 0.000 1.083 247 S CB -0.205 63.024 63.200 0.047 0.000 0.971 247 S HN 0.357 nan 8.310 nan 0.000 0.478 248 L N 2.402 123.672 121.223 0.079 0.000 2.376 248 L HA 0.499 4.839 4.340 -0.000 0.000 0.258 248 L C -0.961 175.933 176.870 0.039 0.000 1.013 248 L CA -1.122 53.759 54.840 0.067 0.000 0.822 248 L CB 1.478 43.581 42.059 0.074 0.000 1.388 248 L HN 0.583 nan 8.230 nan 0.000 0.413 249 Y N 2.406 122.623 120.300 -0.139 0.000 2.436 249 Y HA 0.372 4.922 4.550 -0.000 0.000 0.336 249 Y C -0.415 175.404 175.900 -0.135 0.000 1.049 249 Y CA -0.109 57.846 58.100 -0.242 0.000 1.294 249 Y CB 0.494 38.526 38.460 -0.712 0.000 1.179 249 Y HN 0.313 nan 8.280 nan 0.000 0.520 250 L N 6.154 127.089 121.223 -0.480 0.000 2.357 250 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 250 L C -0.079 176.627 176.870 -0.274 0.000 1.080 250 L CA -0.537 54.166 54.840 -0.229 0.000 0.803 250 L CB 1.348 43.371 42.059 -0.060 0.000 1.174 250 L HN 0.636 nan 8.230 nan 0.000 0.443 251 Q N 1.344 121.118 119.800 -0.044 0.000 3.316 251 Q HA 0.331 4.671 4.340 -0.000 0.000 0.295 251 Q C 0.120 176.152 176.000 0.054 0.000 0.805 251 Q CA 0.509 56.326 55.803 0.023 0.000 0.914 251 Q CB 0.657 29.453 28.738 0.097 0.000 1.514 251 Q HN 0.982 nan 8.270 nan 0.000 0.387 252 G N 1.016 109.853 108.800 0.061 0.000 2.659 252 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.202 252 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.202 252 G C -0.301 174.652 174.900 0.088 0.000 1.186 252 G CA -0.230 44.906 45.100 0.061 0.000 0.783 252 G HN 0.447 nan 8.290 nan 0.000 0.521 253 E N 0.170 120.442 120.200 0.119 0.000 2.508 253 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 253 E C 0.542 177.341 176.600 0.332 0.000 1.010 253 E CA 0.519 57.022 56.400 0.171 0.000 0.955 253 E CB -0.165 29.674 29.700 0.232 0.000 0.946 253 E HN 0.590 nan 8.360 nan 0.000 0.454 254 Y N 0.447 120.783 120.300 0.061 0.000 4.656 254 Y HA -0.301 4.249 4.550 -0.000 0.000 0.221 254 Y C 1.310 177.253 175.900 0.072 0.000 1.045 254 Y CA 1.285 59.440 58.100 0.093 0.000 1.926 254 Y CB -1.679 36.900 38.460 0.197 0.000 1.618 254 Y HN 0.895 nan 8.280 nan 0.000 0.615 255 G N -1.729 107.091 108.800 0.033 0.000 2.221 255 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.265 255 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.265 255 G C -0.424 174.282 174.900 -0.323 0.000 1.041 255 G CA 0.378 45.385 45.100 -0.156 0.000 0.807 255 G HN 0.534 nan 8.290 nan 0.000 0.502 256 Y N -0.070 120.306 120.300 0.127 0.000 2.576 256 Y HA 0.689 5.239 4.550 -0.000 0.000 0.346 256 Y C 0.294 176.208 175.900 0.023 0.000 1.018 256 Y CA -0.850 57.297 58.100 0.080 0.000 1.050 256 Y CB 1.985 40.507 38.460 0.102 0.000 1.280 256 Y HN 0.400 nan 8.280 nan 0.000 0.474 257 N N 0.052 118.846 118.700 0.157 0.000 2.823 257 N HA 0.256 4.996 4.740 -0.000 0.000 0.251 257 N C -1.350 174.140 175.510 -0.034 0.000 1.392 257 N CA -0.667 52.392 53.050 0.014 0.000 0.864 257 N CB 2.070 40.580 38.487 0.038 0.000 1.481 257 N HN 0.626 nan 8.380 nan 0.000 0.508 258 D N -0.356 119.931 120.400 -0.189 0.000 2.689 258 D HA -0.198 4.442 4.640 -0.000 0.000 0.237 258 D C -1.304 175.027 176.300 0.051 0.000 1.148 258 D CA 0.954 54.923 54.000 -0.052 0.000 0.656 258 D CB -0.982 39.941 40.800 0.205 0.000 1.050 258 D HN 0.633 nan 8.370 nan 0.000 0.426 259 I N -0.990 119.458 120.570 -0.204 0.000 3.066 259 I HA 0.513 4.683 4.170 -0.000 0.000 0.307 259 I C -1.358 174.694 176.117 -0.107 0.000 1.366 259 I CA -0.811 60.483 61.300 -0.009 0.000 0.972 259 I CB 2.220 40.172 38.000 -0.080 0.000 1.307 259 I HN -0.144 nan 8.210 nan 0.000 0.470 260 V N 4.857 124.794 119.914 0.039 0.000 2.459 260 V HA 0.982 5.102 4.120 -0.000 0.000 0.295 260 V C -0.112 175.954 176.094 -0.047 0.000 1.029 260 V CA -0.124 62.193 62.300 0.029 0.000 0.874 260 V CB 0.965 32.883 31.823 0.158 0.000 0.985 260 V HN 0.960 nan 8.190 nan 0.000 0.438 261 A N 3.179 125.970 122.820 -0.047 0.000 2.556 261 A HA 0.725 5.045 4.320 -0.000 0.000 0.294 261 A C -0.688 176.893 177.584 -0.006 0.000 1.091 261 A CA -0.688 51.304 52.037 -0.075 0.000 0.704 261 A CB 1.509 20.415 19.000 -0.157 0.000 1.300 261 A HN 0.792 nan 8.150 nan 0.000 0.406 262 E N 0.717 120.915 120.200 -0.003 0.000 2.070 262 E HA 0.450 4.800 4.350 -0.000 0.000 0.282 262 E C -0.574 176.019 176.600 -0.011 0.000 1.104 262 E CA -0.232 56.162 56.400 -0.010 0.000 0.876 262 E CB 0.346 30.024 29.700 -0.036 0.000 1.055 262 E HN 0.788 nan 8.360 nan 0.000 0.401 263 V N 1.925 121.827 119.914 -0.019 0.000 3.078 263 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 263 V C -2.733 173.372 176.094 0.020 0.000 1.138 263 V CA -2.607 59.656 62.300 -0.061 0.000 1.007 263 V CB 1.769 33.541 31.823 -0.086 0.000 1.045 263 V HN 0.511 nan 8.190 nan 0.000 0.432 264 P HA 0.581 nan 4.420 nan 0.000 0.281 264 P C -0.599 176.771 177.300 0.116 0.000 1.252 264 P CA 0.245 63.382 63.100 0.062 0.000 0.778 264 P CB 1.524 33.248 31.700 0.039 0.000 0.895 265 A N 3.310 126.224 122.820 0.156 0.000 2.556 265 A HA 0.569 4.889 4.320 -0.000 0.000 0.294 265 A C -0.973 176.696 177.584 0.141 0.000 1.091 265 A CA -0.704 51.426 52.037 0.155 0.000 0.704 265 A CB 1.409 20.521 19.000 0.186 0.000 1.300 265 A HN 0.273 nan 8.150 nan 0.000 0.406 266 V N 1.735 121.701 119.914 0.086 0.000 2.406 266 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 266 V C -0.357 175.775 176.094 0.064 0.000 1.043 266 V CA -0.088 62.242 62.300 0.050 0.000 0.915 266 V CB 0.892 32.727 31.823 0.019 0.000 0.988 266 V HN 0.693 nan 8.190 nan 0.000 0.466 267 I N 4.806 125.425 120.570 0.080 0.000 2.377 267 I HA 0.852 5.022 4.170 -0.000 0.000 0.293 267 I C 0.453 176.589 176.117 0.032 0.000 0.987 267 I CA 0.505 61.844 61.300 0.065 0.000 1.185 267 I CB 1.367 39.464 38.000 0.161 0.000 1.341 267 I HN 0.650 nan 8.210 nan 0.000 0.455 268 G N 5.272 114.076 108.800 0.007 0.000 3.166 268 G HA2 0.243 4.203 3.960 -0.000 0.000 0.267 268 G HA3 0.243 4.203 3.960 -0.000 0.000 0.267 268 G C -0.079 174.814 174.900 -0.011 0.000 1.256 268 G CA -0.483 44.616 45.100 -0.001 0.000 0.859 268 G HN 0.583 nan 8.290 nan 0.000 0.590 269 K N -0.657 119.734 120.400 -0.015 0.000 2.365 269 K HA 0.014 4.334 4.320 -0.000 0.000 0.199 269 K C 1.589 178.172 176.600 -0.028 0.000 1.045 269 K CA 1.488 57.762 56.287 -0.022 0.000 0.962 269 K CB 0.010 32.498 32.500 -0.020 0.000 0.759 269 K HN 0.353 nan 8.250 nan 0.000 0.469 270 S N -1.452 114.231 115.700 -0.027 0.000 2.593 270 S HA 0.419 4.889 4.470 -0.000 0.000 0.236 270 S C 0.628 175.206 174.600 -0.038 0.000 0.991 270 S CA -0.268 57.910 58.200 -0.036 0.000 0.963 270 S CB 0.966 64.147 63.200 -0.032 0.000 0.865 270 S HN 0.475 nan 8.310 nan 0.000 0.488 271 G N 1.823 110.601 108.800 -0.037 0.000 2.395 271 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.201 271 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.201 271 G C -1.269 173.608 174.900 -0.039 0.000 1.206 271 G CA -0.528 44.545 45.100 -0.045 0.000 1.210 271 G HN 0.274 nan 8.290 nan 0.000 0.557 272 I N 2.576 123.129 120.570 -0.029 0.000 2.331 272 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 272 I C 1.443 177.566 176.117 0.010 0.000 0.998 272 I CA -0.341 60.955 61.300 -0.007 0.000 1.267 272 I CB 0.940 38.941 38.000 0.002 0.000 1.386 272 I HN 0.773 nan 8.210 nan 0.000 0.476 273 E N 6.085 126.295 120.200 0.016 0.000 2.102 273 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 273 E C 0.156 176.769 176.600 0.022 0.000 0.971 273 E CA 0.501 56.910 56.400 0.014 0.000 0.821 273 E CB 0.425 30.130 29.700 0.009 0.000 0.777 273 E HN 0.609 nan 8.360 nan 0.000 0.460 274 R N 0.045 120.564 120.500 0.031 0.000 2.664 274 R HA 0.492 4.832 4.340 -0.000 0.000 0.266 274 R C -1.383 174.951 176.300 0.057 0.000 1.046 274 R CA -0.649 55.474 56.100 0.038 0.000 0.885 274 R CB 0.772 31.087 30.300 0.026 0.000 1.254 274 R HN -0.148 nan 8.270 nan 0.000 0.465 275 I N 2.667 123.279 120.570 0.070 0.000 2.359 275 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 275 I C 0.186 176.357 176.117 0.091 0.000 0.987 275 I CA -1.208 60.154 61.300 0.103 0.000 1.225 275 I CB 1.488 39.571 38.000 0.138 0.000 1.366 275 I HN 0.424 nan 8.210 nan 0.000 0.466 276 I N 5.402 126.032 120.570 0.101 0.000 2.519 276 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 276 I C 0.276 176.451 176.117 0.097 0.000 1.047 276 I CA -0.028 61.310 61.300 0.063 0.000 1.381 276 I CB 1.005 39.034 38.000 0.049 0.000 1.417 276 I HN 0.639 nan 8.210 nan 0.000 0.540 277 E N 5.830 125.986 120.200 -0.074 0.000 2.101 277 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 277 E C -0.776 175.666 176.600 -0.264 0.000 0.897 277 E CA -0.479 55.687 56.400 -0.390 0.000 0.744 277 E CB 0.876 30.281 29.700 -0.491 0.000 1.140 277 E HN 0.425 nan 8.360 nan 0.000 0.419 278 L N 5.037 126.182 121.223 -0.130 0.000 2.467 278 L HA 0.207 4.547 4.340 -0.000 0.000 0.270 278 L C -1.598 175.218 176.870 -0.091 0.000 1.205 278 L CA -1.478 53.336 54.840 -0.044 0.000 0.828 278 L CB 0.217 42.309 42.059 0.055 0.000 1.101 278 L HN 0.488 nan 8.230 nan 0.000 0.479 279 P HA 0.192 nan 4.420 nan 0.000 0.247 279 P C -0.843 176.457 177.300 -0.002 0.000 1.756 279 P CA -0.419 62.658 63.100 -0.039 0.000 1.117 279 P CB 0.279 31.964 31.700 -0.026 0.000 1.869 280 L N 2.810 124.038 121.223 0.009 0.000 2.395 280 L HA 0.270 4.610 4.340 -0.000 0.000 0.269 280 L C 1.821 178.721 176.870 0.051 0.000 1.133 280 L CA 0.412 55.288 54.840 0.060 0.000 0.812 280 L CB 0.461 42.583 42.059 0.106 0.000 1.125 280 L HN 0.290 nan 8.230 nan 0.000 0.452 281 T N -1.647 112.946 114.554 0.064 0.000 2.771 281 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 281 T C 0.922 175.653 174.700 0.051 0.000 1.005 281 T CA -0.432 61.697 62.100 0.047 0.000 0.944 281 T CB 0.445 69.341 68.868 0.046 0.000 1.147 281 T HN 0.642 nan 8.240 nan 0.000 0.534 282 E N 0.251 120.473 120.200 0.037 0.000 2.152 282 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 282 E C 1.590 178.210 176.600 0.033 0.000 0.983 282 E CA 1.306 57.727 56.400 0.034 0.000 0.818 282 E CB -0.217 29.496 29.700 0.022 0.000 0.758 282 E HN 0.690 nan 8.360 nan 0.000 0.467 283 D N 1.294 121.709 120.400 0.026 0.000 2.149 283 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 283 D C 1.649 177.944 176.300 -0.009 0.000 0.972 283 D CA 0.825 54.828 54.000 0.005 0.000 0.835 283 D CB -0.060 40.743 40.800 0.006 0.000 0.966 283 D HN 0.231 nan 8.370 nan 0.000 0.476 284 E N 0.568 120.792 120.200 0.040 0.000 2.106 284 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 284 E C 1.808 178.479 176.600 0.120 0.000 0.984 284 E CA 0.755 57.214 56.400 0.098 0.000 0.806 284 E CB 0.045 29.874 29.700 0.214 0.000 0.750 284 E HN 0.220 nan 8.360 nan 0.000 0.458 285 K N 0.563 121.039 120.400 0.126 0.000 2.031 285 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 285 K C 2.256 178.959 176.600 0.172 0.000 1.049 285 K CA 0.550 56.954 56.287 0.196 0.000 0.939 285 K CB 0.006 32.591 32.500 0.142 0.000 0.717 285 K HN -0.112 nan 8.250 nan 0.000 0.438 286 R N 1.955 122.491 120.500 0.061 0.000 2.105 286 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 286 R C 1.558 177.820 176.300 -0.063 0.000 1.135 286 R CA 1.679 57.788 56.100 0.015 0.000 0.967 286 R CB -0.049 30.243 30.300 -0.013 0.000 0.861 286 R HN 0.163 nan 8.270 nan 0.000 0.442 287 K N -1.035 119.246 120.400 -0.198 0.000 2.155 287 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 287 K C 1.939 178.297 176.600 -0.403 0.000 1.052 287 K CA 1.090 57.100 56.287 -0.460 0.000 0.948 287 K CB -0.229 31.684 32.500 -0.979 0.000 0.728 287 K HN 0.083 nan 8.250 nan 0.000 0.448 288 F N 2.289 122.065 119.950 -0.290 0.000 2.206 288 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 288 F C 1.775 177.555 175.800 -0.034 0.000 1.090 288 F CA 1.414 59.424 58.000 0.016 0.000 1.323 288 F CB -0.180 38.953 39.000 0.222 0.000 1.028 288 F HN 0.009 nan 8.300 nan 0.000 0.492 289 D N -0.160 120.255 120.400 0.024 0.000 2.178 289 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 289 D C 1.947 178.145 176.300 -0.170 0.000 0.974 289 D CA 1.385 55.363 54.000 -0.037 0.000 0.841 289 D CB -0.090 40.805 40.800 0.159 0.000 0.953 289 D HN 0.450 nan 8.370 nan 0.000 0.478 290 E N -0.344 119.766 120.200 -0.149 0.000 2.204 290 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 290 E C 1.997 178.487 176.600 -0.184 0.000 0.989 290 E CA 0.730 57.043 56.400 -0.144 0.000 0.824 290 E CB -0.021 29.603 29.700 -0.127 0.000 0.756 290 E HN 0.360 nan 8.360 nan 0.000 0.477 291 A N 0.803 123.475 122.820 -0.247 0.000 1.872 291 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 291 A C 2.467 179.837 177.584 -0.357 0.000 1.187 291 A CA 0.781 52.669 52.037 -0.249 0.000 0.614 291 A CB -0.612 18.262 19.000 -0.209 0.000 0.826 291 A HN 0.098 nan 8.150 nan 0.000 0.442 292 V N -0.058 119.503 119.914 -0.587 0.000 2.287 292 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 292 V C 2.779 178.658 176.094 -0.359 0.000 1.053 292 V CA 2.441 64.373 62.300 -0.614 0.000 1.027 292 V CB -0.711 30.485 31.823 -1.044 0.000 0.646 292 V HN 0.635 nan 8.190 nan 0.000 0.447 293 Q N -0.010 119.626 119.800 -0.274 0.000 2.181 293 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 293 Q C 2.153 178.068 176.000 -0.140 0.000 0.980 293 Q CA 1.972 57.677 55.803 -0.163 0.000 0.862 293 Q CB -0.638 28.032 28.738 -0.113 0.000 0.905 293 Q HN 0.653 nan 8.270 nan 0.000 0.429 294 A N -1.023 121.708 122.820 -0.148 0.000 1.930 294 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 294 A C 2.188 179.703 177.584 -0.115 0.000 1.175 294 A CA 1.505 53.474 52.037 -0.113 0.000 0.627 294 A CB -0.511 18.429 19.000 -0.100 0.000 0.815 294 A HN 0.247 nan 8.150 nan 0.000 0.443 295 V N -0.069 119.758 119.914 -0.146 0.000 2.379 295 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 295 V C 2.445 178.448 176.094 -0.151 0.000 1.044 295 V CA 2.212 64.430 62.300 -0.137 0.000 1.036 295 V CB -0.663 31.070 31.823 -0.150 0.000 0.664 295 V HN 0.637 nan 8.190 nan 0.000 0.453 296 K N 1.481 121.786 120.400 -0.158 0.000 2.059 296 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 296 K C 2.112 178.637 176.600 -0.125 0.000 1.050 296 K CA 2.249 58.450 56.287 -0.144 0.000 0.927 296 K CB -0.228 32.204 32.500 -0.114 0.000 0.714 296 K HN 0.664 nan 8.250 nan 0.000 0.447 297 K N -0.396 119.944 120.400 -0.101 0.000 2.228 297 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 297 K C 1.980 178.531 176.600 -0.082 0.000 1.051 297 K CA 0.911 57.149 56.287 -0.081 0.000 0.960 297 K CB -0.174 32.288 32.500 -0.063 0.000 0.743 297 K HN 0.009 nan 8.250 nan 0.000 0.458 298 L N 1.521 122.690 121.223 -0.090 0.000 2.131 298 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 298 L C 2.092 178.907 176.870 -0.092 0.000 1.092 298 L CA 1.150 55.944 54.840 -0.077 0.000 0.759 298 L CB -0.034 41.983 42.059 -0.070 0.000 0.903 298 L HN 0.033 nan 8.230 nan 0.000 0.435 299 V N -1.082 118.743 119.914 -0.147 0.000 2.407 299 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 299 V C 2.209 178.216 176.094 -0.144 0.000 1.041 299 V CA 1.371 63.550 62.300 -0.202 0.000 1.040 299 V CB -0.460 31.101 31.823 -0.437 0.000 0.671 299 V HN 0.438 nan 8.190 nan 0.000 0.455 300 E N 0.001 120.129 120.200 -0.121 0.000 2.409 300 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 300 E C 1.862 178.432 176.600 -0.049 0.000 1.024 300 E CA 1.239 57.593 56.400 -0.075 0.000 0.861 300 E CB -0.132 29.530 29.700 -0.064 0.000 0.788 300 E HN 0.536 nan 8.360 nan 0.000 0.521 301 T N 0.944 115.468 114.554 -0.050 0.000 3.163 301 T HA 0.007 4.357 4.350 -0.000 0.000 0.260 301 T C 0.189 174.875 174.700 -0.024 0.000 1.156 301 T CA 0.327 62.407 62.100 -0.033 0.000 1.072 301 T CB 0.003 68.851 68.868 -0.033 0.000 0.937 301 T HN -0.111 nan 8.240 nan 0.000 0.528 302 L N 1.509 122.716 121.223 -0.027 0.000 2.343 302 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 302 L C -2.268 174.600 176.870 -0.003 0.000 1.056 302 L CA -2.573 52.260 54.840 -0.012 0.000 0.804 302 L CB 0.490 42.545 42.059 -0.007 0.000 1.203 302 L HN -0.200 nan 8.230 nan 0.000 0.440 303 P HA 0.129 nan 4.420 nan 0.000 0.268 303 P C -2.080 175.228 177.300 0.013 0.000 1.205 303 P CA -0.921 62.183 63.100 0.006 0.000 0.771 303 P CB 0.245 31.948 31.700 0.005 0.000 0.858 304 P HA -0.188 nan 4.420 nan 0.000 0.218 304 P C 1.321 178.635 177.300 0.023 0.000 1.149 304 P CA 1.532 64.646 63.100 0.023 0.000 0.817 304 P CB -0.129 31.582 31.700 0.019 0.000 0.785 305 Q N -0.419 119.389 119.800 0.013 0.000 2.047 305 Q HA -0.205 4.135 4.340 -0.000 0.000 0.211 305 Q C 2.158 178.165 176.000 0.011 0.000 1.005 305 Q CA 1.531 57.338 55.803 0.007 0.000 0.866 305 Q CB -1.116 27.623 28.738 0.002 0.000 0.938 305 Q HN 0.292 nan 8.270 nan 0.000 0.414 306 L N 0.439 121.672 121.223 0.017 0.000 2.005 306 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 306 L C 2.846 179.750 176.870 0.056 0.000 1.072 306 L CA 1.554 56.409 54.840 0.025 0.000 0.744 306 L CB -0.654 41.420 42.059 0.024 0.000 0.895 306 L HN 0.301 nan 8.230 nan 0.000 0.433 307 R N 0.453 120.999 120.500 0.076 0.000 2.070 307 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 307 R C 0.548 176.951 176.300 0.170 0.000 1.138 307 R CA 1.372 57.562 56.100 0.152 0.000 0.936 307 R CB -0.129 30.234 30.300 0.106 0.000 0.839 307 R HN 0.279 nan 8.270 nan 0.000 0.429 308 E N 0.000 120.263 120.200 0.105 0.000 2.725 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 308 E CA 0.000 56.442 56.400 0.070 0.000 0.976 308 E CB 0.000 29.746 29.700 0.076 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440