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 1uzh_1_B DATA FIRST_RESID 9 DATA SEQUENCE AGAGFKAGVK DYRLTYYTPD YVVRDTDILA AFRMTPQPGV PPEECGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTSLD RYKGRCYDIE PVPGEDNQYI AYVAYXIDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPPAYVKTF VGXPHGIQVE DATA SEQUENCE RDKLNKYGRG LLGCTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFVAEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKAL RMSGGDHLHS GTVVGKLEGE REVTLGFVDL MRDDYVEKDR DATA SEQUENCE SRGIYFTQDW XSMPGVMPVA SGGIHVWHMP ALVEIFGDDA CLQFGGGTLG DATA SEQUENCE HPWGNAPGAA ANRVALEACT QARNEGRDLA REGGDVIRSA cKWSPELAAA DATA SEQUENCE cEVWKEIKFE FDTIDKL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.588 177.584 0.007 0.000 1.274 9 A CA 0.000 52.040 52.037 0.005 0.000 0.836 9 A CB 0.000 19.003 19.000 0.004 0.000 0.831 10 G N 0.167 108.973 108.800 0.011 0.000 2.543 10 G HA2 0.733 4.693 3.960 0.001 0.000 0.267 10 G HA3 0.733 4.693 3.960 0.001 0.000 0.267 10 G C 0.571 175.482 174.900 0.017 0.000 1.406 10 G CA 0.000 45.107 45.100 0.012 0.000 1.048 10 G HN 2.183 nan 8.290 nan 0.000 0.548 11 A N -0.533 122.298 122.820 0.019 0.000 2.526 11 A HA 0.535 4.855 4.320 0.001 0.000 0.267 11 A C 0.879 178.492 177.584 0.049 0.000 1.095 11 A CA 0.619 52.672 52.037 0.027 0.000 0.775 11 A CB -0.636 18.377 19.000 0.022 0.000 1.036 11 A HN 1.213 nan 8.150 nan 0.000 0.510 12 G N 0.738 109.572 108.800 0.056 0.000 2.705 12 G HA2 0.526 4.487 3.960 0.001 0.000 0.299 12 G HA3 0.526 4.487 3.960 0.001 0.000 0.299 12 G C -0.593 174.403 174.900 0.160 0.000 1.315 12 G CA -0.716 44.442 45.100 0.096 0.000 1.045 12 G HN 0.708 nan 8.290 nan 0.000 0.517 13 F N 0.930 120.902 119.950 0.037 0.000 2.445 13 F HA 0.530 5.058 4.527 0.001 0.000 0.359 13 F C 0.315 176.131 175.800 0.028 0.000 1.101 13 F CA -1.024 57.009 58.000 0.055 0.000 1.177 13 F CB 0.919 39.980 39.000 0.101 0.000 1.110 13 F HN 0.198 nan 8.300 nan 0.000 0.522 14 K N 6.213 126.368 120.400 -0.409 0.000 2.483 14 K HA 0.668 4.989 4.320 0.001 0.000 0.256 14 K C -0.867 175.333 176.600 -0.667 0.000 0.961 14 K CA -0.727 55.241 56.287 -0.532 0.000 0.873 14 K CB 1.176 33.546 32.500 -0.217 0.000 1.107 14 K HN 0.806 nan 8.250 nan 0.000 0.432 15 A N 2.661 124.960 122.820 -0.867 0.000 2.445 15 A HA 0.624 4.944 4.320 0.001 0.000 0.242 15 A C 0.453 177.909 177.584 -0.213 0.000 1.075 15 A CA 0.864 52.616 52.037 -0.474 0.000 0.777 15 A CB 0.093 18.903 19.000 -0.317 0.000 1.013 15 A HN 1.025 nan 8.150 nan 0.000 0.493 16 G N -0.879 107.844 108.800 -0.129 0.000 2.381 16 G HA2 0.309 4.269 3.960 0.001 0.000 0.672 16 G HA3 0.309 4.269 3.960 0.001 0.000 0.672 16 G C -0.920 173.911 174.900 -0.115 0.000 1.324 16 G CA -0.449 44.590 45.100 -0.101 0.000 0.975 16 G HN 1.413 nan 8.290 nan 0.000 0.593 17 V N 1.693 121.565 119.914 -0.070 0.000 2.498 17 V HA 0.607 4.727 4.120 0.001 0.000 0.279 17 V C 0.766 176.825 176.094 -0.059 0.000 1.048 17 V CA 0.707 62.970 62.300 -0.062 0.000 0.967 17 V CB 1.028 32.884 31.823 0.054 0.000 0.988 17 V HN 1.049 nan 8.190 nan 0.000 0.473 18 K N 2.231 122.576 120.400 -0.091 0.000 2.409 18 K HA 0.631 4.951 4.320 0.001 0.000 0.252 18 K C -1.359 175.177 176.600 -0.107 0.000 1.036 18 K CA -1.103 55.142 56.287 -0.069 0.000 0.871 18 K CB 1.540 34.010 32.500 -0.049 0.000 1.374 18 K HN 0.311 nan 8.250 nan 0.000 0.459 19 D N 0.790 121.160 120.400 -0.051 0.000 2.389 19 D HA 0.064 4.705 4.640 0.001 0.000 0.247 19 D C 0.606 176.915 176.300 0.015 0.000 1.128 19 D CA 0.074 54.060 54.000 -0.024 0.000 0.884 19 D CB 0.258 41.077 40.800 0.032 0.000 1.194 19 D HN 0.439 nan 8.370 nan 0.000 0.441 20 Y N 1.518 121.874 120.300 0.093 0.000 2.193 20 Y HA -0.250 4.300 4.550 0.001 0.000 0.285 20 Y C 2.412 178.435 175.900 0.204 0.000 1.166 20 Y CA 1.397 59.593 58.100 0.159 0.000 1.181 20 Y CB -0.324 38.162 38.460 0.043 0.000 0.976 20 Y HN 0.472 nan 8.280 nan 0.000 0.520 21 R N 0.437 121.099 120.500 0.270 0.000 2.200 21 R HA -0.145 4.196 4.340 0.001 0.000 0.234 21 R C 1.721 178.136 176.300 0.191 0.000 1.127 21 R CA 1.656 57.889 56.100 0.222 0.000 0.989 21 R CB -1.086 29.282 30.300 0.114 0.000 0.869 21 R HN 0.362 nan 8.270 nan 0.000 0.459 22 L N 0.716 122.017 121.223 0.130 0.000 2.191 22 L HA -0.078 4.263 4.340 0.001 0.000 0.212 22 L C 1.501 178.379 176.870 0.013 0.000 1.103 22 L CA 1.448 56.327 54.840 0.065 0.000 0.769 22 L CB -0.165 41.915 42.059 0.035 0.000 0.908 22 L HN 0.326 nan 8.230 nan 0.000 0.438 23 T N -3.192 111.358 114.554 -0.006 0.000 2.987 23 T HA 0.056 4.406 4.350 0.001 0.000 0.248 23 T C 0.944 175.414 174.700 -0.384 0.000 0.997 23 T CA 0.237 62.182 62.100 -0.259 0.000 1.013 23 T CB 0.193 68.793 68.868 -0.448 0.000 1.077 23 T HN 0.117 nan 8.240 nan 0.000 0.483 24 Y N -0.368 119.973 120.300 0.068 0.000 2.481 24 Y HA 0.421 4.971 4.550 0.001 0.000 0.247 24 Y C -0.034 175.918 175.900 0.087 0.000 1.151 24 Y CA -1.185 56.940 58.100 0.042 0.000 1.238 24 Y CB 0.483 38.965 38.460 0.037 0.000 1.179 24 Y HN 0.164 nan 8.280 nan 0.000 0.524 25 Y N 2.262 122.611 120.300 0.083 0.000 2.434 25 Y HA 0.420 4.970 4.550 0.001 0.000 0.341 25 Y C -0.010 175.910 175.900 0.033 0.000 0.965 25 Y CA -1.469 56.660 58.100 0.048 0.000 1.205 25 Y CB 0.658 39.140 38.460 0.037 0.000 1.121 25 Y HN 0.034 nan 8.280 nan 0.000 0.507 26 T N 5.665 120.029 114.554 -0.317 0.000 3.327 26 T HA 0.277 4.627 4.350 0.001 0.000 0.373 26 T C -2.318 172.224 174.700 -0.262 0.000 1.589 26 T CA -1.832 60.108 62.100 -0.268 0.000 1.497 26 T CB 1.081 69.879 68.868 -0.117 0.000 1.032 26 T HN 0.456 nan 8.240 nan 0.000 0.640 27 P HA 0.029 nan 4.420 nan 0.000 0.230 27 P C 0.274 177.542 177.300 -0.054 0.000 1.158 27 P CA 0.755 63.681 63.100 -0.290 0.000 0.769 27 P CB 0.255 31.737 31.700 -0.362 0.000 0.807 28 D N -1.955 118.420 120.400 -0.041 0.000 2.349 28 D HA -0.005 4.636 4.640 0.001 0.000 0.214 28 D C 0.432 176.757 176.300 0.040 0.000 1.063 28 D CA -0.295 53.706 54.000 0.001 0.000 0.847 28 D CB -0.501 40.290 40.800 -0.016 0.000 0.933 28 D HN 0.183 nan 8.370 nan 0.000 0.513 29 Y N 2.006 122.274 120.300 -0.053 0.000 2.620 29 Y HA 0.075 4.626 4.550 0.001 0.000 0.330 29 Y C -0.123 175.718 175.900 -0.099 0.000 1.186 29 Y CA -0.212 57.846 58.100 -0.070 0.000 1.467 29 Y CB 0.538 38.961 38.460 -0.061 0.000 1.262 29 Y HN -0.331 nan 8.280 nan 0.000 0.550 30 V N 8.716 128.190 119.914 -0.735 0.000 2.348 30 V HA 0.187 4.307 4.120 0.001 0.000 0.270 30 V C -0.164 175.272 176.094 -1.096 0.000 1.037 30 V CA -0.765 61.134 62.300 -0.669 0.000 0.872 30 V CB 0.594 32.188 31.823 -0.381 0.000 1.002 30 V HN 0.737 nan 8.190 nan 0.000 0.464 31 V N 4.401 123.817 119.914 -0.829 0.000 2.763 31 V HA 0.369 4.490 4.120 0.001 0.000 0.306 31 V C 0.456 176.316 176.094 -0.390 0.000 1.059 31 V CA -0.417 61.490 62.300 -0.654 0.000 1.138 31 V CB 0.177 31.692 31.823 -0.513 0.000 0.940 31 V HN 0.848 nan 8.190 nan 0.000 0.489 32 R N 2.932 123.297 120.500 -0.225 0.000 2.500 32 R HA 0.332 4.672 4.340 0.001 0.000 0.275 32 R C 0.427 176.677 176.300 -0.084 0.000 1.051 32 R CA -0.508 55.519 56.100 -0.121 0.000 1.088 32 R CB 0.621 30.897 30.300 -0.039 0.000 1.063 32 R HN 0.773 nan 8.270 nan 0.000 0.511 33 D N 0.381 120.743 120.400 -0.063 0.000 2.348 33 D HA -0.096 4.545 4.640 0.001 0.000 0.216 33 D C 1.363 177.648 176.300 -0.026 0.000 0.970 33 D CA 1.384 55.357 54.000 -0.045 0.000 0.889 33 D CB 0.148 40.931 40.800 -0.028 0.000 0.912 33 D HN 0.637 nan 8.370 nan 0.000 0.524 34 T N -2.484 112.065 114.554 -0.008 0.000 3.086 34 T HA 0.036 4.387 4.350 0.001 0.000 0.250 34 T C 0.510 175.222 174.700 0.021 0.000 1.074 34 T CA -0.496 61.614 62.100 0.018 0.000 0.988 34 T CB 0.336 69.228 68.868 0.040 0.000 0.988 34 T HN -0.233 nan 8.240 nan 0.000 0.530 35 D N 1.671 122.077 120.400 0.011 0.000 2.399 35 D HA 0.327 4.967 4.640 0.001 0.000 0.241 35 D C -0.223 176.070 176.300 -0.013 0.000 1.133 35 D CA -0.390 53.636 54.000 0.043 0.000 0.890 35 D CB 0.673 41.501 40.800 0.047 0.000 1.201 35 D HN 0.185 nan 8.370 nan 0.000 0.432 36 I N 2.004 122.596 120.570 0.037 0.000 2.342 36 I HA 0.154 4.325 4.170 0.001 0.000 0.291 36 I C 0.002 176.157 176.117 0.064 0.000 1.010 36 I CA -0.173 61.083 61.300 -0.073 0.000 1.308 36 I CB 0.621 38.444 38.000 -0.295 0.000 1.400 36 I HN 0.055 nan 8.210 nan 0.000 0.488 37 L N 6.121 127.248 121.223 -0.160 0.000 2.325 37 L HA 0.875 5.215 4.340 0.001 0.000 0.278 37 L C -0.019 176.748 176.870 -0.172 0.000 1.023 37 L CA -0.749 53.985 54.840 -0.176 0.000 0.811 37 L CB 1.527 43.225 42.059 -0.602 0.000 1.249 37 L HN 0.657 nan 8.230 nan 0.000 0.431 38 A N 2.105 125.031 122.820 0.177 0.000 2.365 38 A HA 0.896 5.217 4.320 0.001 0.000 0.318 38 A C -0.724 176.973 177.584 0.188 0.000 1.091 38 A CA -0.556 51.549 52.037 0.113 0.000 0.763 38 A CB 1.758 20.758 19.000 0.001 0.000 1.248 38 A HN 0.756 nan 8.150 nan 0.000 0.442 39 A N 1.560 124.340 122.820 -0.066 0.000 2.285 39 A HA 0.715 5.036 4.320 0.001 0.000 0.310 39 A C -1.249 175.996 177.584 -0.564 0.000 1.266 39 A CA -0.288 51.491 52.037 -0.429 0.000 0.832 39 A CB -0.061 18.515 19.000 -0.706 0.000 1.163 39 A HN 0.615 nan 8.150 nan 0.000 0.499 40 F N 1.606 121.366 119.950 -0.316 0.000 2.427 40 F HA 0.458 4.985 4.527 0.001 0.000 0.346 40 F C 0.959 176.613 175.800 -0.243 0.000 1.120 40 F CA -0.320 57.528 58.000 -0.252 0.000 1.033 40 F CB 1.600 40.461 39.000 -0.232 0.000 1.126 40 F HN 0.611 nan 8.300 nan 0.000 0.462 41 R N 5.761 126.247 120.500 -0.024 0.000 2.210 41 R HA 0.402 4.742 4.340 0.001 0.000 0.338 41 R C -0.807 175.505 176.300 0.021 0.000 1.062 41 R CA -0.239 55.858 56.100 -0.006 0.000 0.902 41 R CB 0.453 30.751 30.300 -0.004 0.000 1.050 41 R HN 0.859 nan 8.270 nan 0.000 0.461 42 M N 3.938 123.560 119.600 0.038 0.000 2.311 42 M HA 0.314 4.795 4.480 0.001 0.000 0.325 42 M C -1.388 174.964 176.300 0.087 0.000 1.061 42 M CA -0.259 55.050 55.300 0.015 0.000 0.957 42 M CB 2.298 34.878 32.600 -0.033 0.000 1.646 42 M HN 0.410 nan 8.290 nan 0.000 0.434 43 T N 6.198 120.788 114.554 0.059 0.000 2.963 43 T HA 0.487 4.837 4.350 0.001 0.000 0.343 43 T C -2.669 172.071 174.700 0.066 0.000 1.146 43 T CA -1.108 61.043 62.100 0.085 0.000 1.016 43 T CB 0.830 69.739 68.868 0.069 0.000 1.046 43 T HN 0.465 nan 8.240 nan 0.000 0.496 44 P HA 0.195 nan 4.420 nan 0.000 0.274 44 P C 0.047 177.373 177.300 0.044 0.000 1.237 44 P CA -0.693 62.429 63.100 0.036 0.000 0.793 44 P CB 0.602 32.312 31.700 0.015 0.000 0.977 45 Q N 1.829 121.647 119.800 0.030 0.000 2.421 45 Q HA 0.176 4.516 4.340 0.001 0.000 0.255 45 Q C -2.007 174.011 176.000 0.029 0.000 1.013 45 Q CA -1.395 54.426 55.803 0.031 0.000 0.895 45 Q CB -0.688 28.067 28.738 0.029 0.000 1.271 45 Q HN 0.323 nan 8.270 nan 0.000 0.460 46 P HA -0.046 nan 4.420 nan 0.000 0.262 46 P C 0.576 177.888 177.300 0.020 0.000 1.182 46 P CA 1.150 64.266 63.100 0.026 0.000 0.761 46 P CB 0.256 31.969 31.700 0.022 0.000 0.795 47 G N 1.372 110.182 108.800 0.017 0.000 2.241 47 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 47 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 47 G C -0.010 174.892 174.900 0.003 0.000 0.998 47 G CA -0.105 45.002 45.100 0.011 0.000 0.621 47 G HN 0.535 nan 8.290 nan 0.000 0.519 48 V N 3.129 123.043 119.914 -0.000 0.000 2.368 48 V HA 0.442 4.562 4.120 0.001 0.000 0.266 48 V C -1.566 174.495 176.094 -0.056 0.000 1.045 48 V CA -1.442 60.848 62.300 -0.016 0.000 0.899 48 V CB 1.218 33.038 31.823 -0.006 0.000 1.006 48 V HN 0.154 nan 8.190 nan 0.000 0.470 49 P HA 0.131 nan 4.420 nan 0.000 0.268 49 P C -1.817 175.342 177.300 -0.234 0.000 1.204 49 P CA -1.190 61.827 63.100 -0.137 0.000 0.768 49 P CB 0.206 31.832 31.700 -0.123 0.000 0.842 50 P HA -0.211 nan 4.420 nan 0.000 0.216 50 P C 1.017 178.041 177.300 -0.459 0.000 1.150 50 P CA 1.713 64.466 63.100 -0.577 0.000 0.843 50 P CB 0.085 31.117 31.700 -1.115 0.000 0.787 51 E N -0.217 119.695 120.200 -0.479 0.000 2.110 51 E HA -0.213 4.138 4.350 0.001 0.000 0.193 51 E C 2.117 178.482 176.600 -0.393 0.000 0.988 51 E CA 1.029 57.037 56.400 -0.654 0.000 0.804 51 E CB -0.273 28.890 29.700 -0.894 0.000 0.745 51 E HN 0.261 nan 8.360 nan 0.000 0.458 52 E N 0.759 120.817 120.200 -0.237 0.000 2.107 52 E HA -0.134 4.217 4.350 0.001 0.000 0.191 52 E C 1.957 178.485 176.600 -0.119 0.000 0.982 52 E CA 0.787 57.131 56.400 -0.093 0.000 0.809 52 E CB -0.448 29.235 29.700 -0.028 0.000 0.756 52 E HN 0.186 nan 8.360 nan 0.000 0.459 53 C N -0.299 118.892 119.300 -0.181 0.000 2.432 53 C HA 0.017 4.478 4.460 0.001 0.000 0.277 53 C C 2.677 177.495 174.990 -0.286 0.000 1.249 53 C CA 1.460 60.349 59.018 -0.216 0.000 1.725 53 C CB -1.380 26.243 27.740 -0.196 0.000 2.028 53 C HN 0.653 nan 8.230 nan 0.000 0.477 54 G N -0.373 108.270 108.800 -0.260 0.000 2.408 54 G HA2 -0.004 3.957 3.960 0.001 0.000 0.217 54 G HA3 -0.004 3.957 3.960 0.001 0.000 0.217 54 G C 1.920 176.696 174.900 -0.206 0.000 1.150 54 G CA 1.007 45.969 45.100 -0.229 0.000 0.776 54 G HN 0.704 nan 8.290 nan 0.000 0.542 55 A N 1.118 123.852 122.820 -0.143 0.000 1.930 55 A HA 0.327 4.647 4.320 0.001 0.000 0.217 55 A C 2.788 180.177 177.584 -0.325 0.000 1.175 55 A CA 2.078 54.087 52.037 -0.046 0.000 0.627 55 A CB -0.680 18.397 19.000 0.129 0.000 0.815 55 A HN 0.696 nan 8.150 nan 0.000 0.443 56 A N -0.516 121.979 122.820 -0.541 0.000 1.898 56 A HA 0.013 4.333 4.320 0.001 0.000 0.216 56 A C 2.229 179.199 177.584 -1.022 0.000 1.181 56 A CA 1.735 53.061 52.037 -1.185 0.000 0.620 56 A CB -0.939 17.492 19.000 -0.948 0.000 0.819 56 A HN 0.360 nan 8.150 nan 0.000 0.442 57 V N -0.040 119.423 119.914 -0.750 0.000 2.295 57 V HA -0.272 3.848 4.120 0.001 0.000 0.246 57 V C 3.085 178.852 176.094 -0.545 0.000 1.049 57 V CA 2.027 63.888 62.300 -0.732 0.000 1.024 57 V CB -1.296 30.041 31.823 -0.810 0.000 0.648 57 V HN 0.624 nan 8.190 nan 0.000 0.447 58 A N -0.050 122.521 122.820 -0.415 0.000 1.883 58 A HA -0.186 4.134 4.320 0.001 0.000 0.217 58 A C 2.427 179.792 177.584 -0.365 0.000 1.186 58 A CA 2.438 54.312 52.037 -0.270 0.000 0.624 58 A CB -0.889 18.033 19.000 -0.129 0.000 0.822 58 A HN 0.592 nan 8.150 nan 0.000 0.444 59 A N -0.571 121.807 122.820 -0.736 0.000 1.858 59 A HA -0.134 4.186 4.320 0.001 0.000 0.216 59 A C 1.854 179.095 177.584 -0.571 0.000 1.190 59 A CA 1.544 52.868 52.037 -1.189 0.000 0.617 59 A CB -0.408 17.743 19.000 -1.415 0.000 0.827 59 A HN 0.512 nan 8.150 nan 0.000 0.443 60 E N 0.293 120.173 120.200 -0.534 0.000 2.489 60 E HA -0.013 4.337 4.350 0.001 0.000 0.193 60 E C 1.241 177.751 176.600 -0.150 0.000 1.057 60 E CA 0.772 56.995 56.400 -0.295 0.000 0.866 60 E CB -0.012 29.443 29.700 -0.408 0.000 0.916 60 E HN 0.707 nan 8.360 nan 0.000 0.500 61 S N -0.810 114.814 115.700 -0.126 0.000 2.568 61 S HA 0.128 4.599 4.470 0.001 0.000 0.232 61 S C 1.347 176.018 174.600 0.119 0.000 0.975 61 S CA 0.217 58.441 58.200 0.040 0.000 0.949 61 S CB 0.318 63.606 63.200 0.147 0.000 0.829 61 S HN 0.145 nan 8.310 nan 0.000 0.479 62 S N 1.437 117.167 115.700 0.051 0.000 4.640 62 S HA 0.166 4.637 4.470 0.001 0.000 0.157 62 S C 1.285 175.903 174.600 0.031 0.000 0.963 62 S CA 0.574 58.823 58.200 0.082 0.000 1.235 62 S CB -0.257 63.049 63.200 0.177 0.000 1.848 62 S HN 0.511 nan 8.310 nan 0.000 0.751 63 T N -0.826 113.764 114.554 0.061 0.000 3.004 63 T HA 0.523 4.873 4.350 0.001 0.000 0.266 63 T C 0.684 175.436 174.700 0.087 0.000 0.986 63 T CA 0.324 62.474 62.100 0.084 0.000 0.902 63 T CB 0.357 69.328 68.868 0.172 0.000 1.118 63 T HN 0.760 nan 8.240 nan 0.000 0.522 64 G N 0.125 108.936 108.800 0.018 0.000 2.454 64 G HA2 0.593 4.553 3.960 0.001 0.000 0.329 64 G HA3 0.593 4.553 3.960 0.001 0.000 0.329 64 G C -0.981 173.974 174.900 0.093 0.000 1.177 64 G CA -0.389 44.751 45.100 0.067 0.000 0.951 64 G HN 0.237 nan 8.290 nan 0.000 0.485 65 T N -0.994 113.646 114.554 0.144 0.000 2.645 65 T HA 0.431 4.781 4.350 0.001 0.000 0.273 65 T C 0.624 175.464 174.700 0.234 0.000 0.960 65 T CA -0.461 61.774 62.100 0.224 0.000 1.051 65 T CB 0.804 69.761 68.868 0.149 0.000 1.366 65 T HN 0.689 nan 8.240 nan 0.000 0.536 66 W N 0.719 122.120 121.300 0.167 0.000 2.800 66 W HA 0.298 4.958 4.660 0.001 0.000 0.249 66 W C 0.307 176.804 176.519 -0.036 0.000 1.294 66 W CA 0.423 57.822 57.345 0.090 0.000 1.402 66 W CB -1.002 28.531 29.460 0.120 0.000 1.126 66 W HN 0.538 nan 8.180 nan 0.000 0.652 67 T N 0.847 114.908 114.554 -0.821 0.000 2.883 67 T HA 0.337 4.688 4.350 0.001 0.000 0.296 67 T C -0.460 173.999 174.700 -0.402 0.000 1.117 67 T CA -0.315 61.335 62.100 -0.749 0.000 1.006 67 T CB 1.862 69.903 68.868 -1.378 0.000 1.191 67 T HN -0.221 nan 8.240 nan 0.000 0.508 68 T N 2.525 116.956 114.554 -0.205 0.000 2.870 68 T HA 0.457 4.807 4.350 0.001 0.000 0.300 68 T C 0.172 174.925 174.700 0.089 0.000 0.989 68 T CA -0.334 61.755 62.100 -0.018 0.000 1.139 68 T CB 0.157 69.058 68.868 0.056 0.000 0.920 68 T HN 0.665 nan 8.240 nan 0.000 0.537 69 V N 3.060 122.993 119.914 0.031 0.000 2.581 69 V HA 0.498 4.619 4.120 0.001 0.000 0.303 69 V C 1.135 177.086 176.094 -0.237 0.000 1.041 69 V CA -1.152 61.088 62.300 -0.100 0.000 0.907 69 V CB 1.373 33.052 31.823 -0.241 0.000 0.994 69 V HN 1.054 nan 8.190 nan 0.000 0.442 70 W N 2.406 123.287 121.300 -0.698 0.000 2.467 70 W HA -0.079 4.581 4.660 0.001 0.000 0.275 70 W C 1.436 177.711 176.519 -0.406 0.000 1.239 70 W CA 1.328 58.066 57.345 -1.011 0.000 1.266 70 W CB -1.589 26.887 29.460 -1.639 0.000 1.112 70 W HN 0.751 nan 8.180 nan 0.000 0.576 71 T N -0.843 113.043 114.554 -1.112 0.000 2.929 71 T HA -0.223 4.128 4.350 0.001 0.000 0.271 71 T C 1.136 175.615 174.700 -0.368 0.000 1.085 71 T CA 1.597 63.129 62.100 -0.948 0.000 1.125 71 T CB -0.631 67.614 68.868 -1.038 0.000 0.874 71 T HN -0.066 nan 8.240 nan 0.000 0.494 72 D N 2.081 122.339 120.400 -0.237 0.000 2.158 72 D HA -0.071 4.570 4.640 0.001 0.000 0.197 72 D C 2.355 178.633 176.300 -0.035 0.000 0.995 72 D CA 1.475 55.419 54.000 -0.093 0.000 0.846 72 D CB -0.950 39.831 40.800 -0.031 0.000 0.941 72 D HN 0.604 nan 8.370 nan 0.000 0.456 73 G N 0.249 109.046 108.800 -0.005 0.000 2.470 73 G HA2 -0.165 3.796 3.960 0.001 0.000 0.220 73 G HA3 -0.165 3.796 3.960 0.001 0.000 0.220 73 G C 1.654 176.582 174.900 0.046 0.000 1.121 73 G CA 0.102 45.232 45.100 0.050 0.000 0.766 73 G HN 0.285 nan 8.290 nan 0.000 0.553 74 L N -0.344 120.890 121.223 0.018 0.000 2.395 74 L HA 0.151 4.492 4.340 0.001 0.000 0.218 74 L C 1.782 178.664 176.870 0.020 0.000 1.130 74 L CA 0.552 55.408 54.840 0.026 0.000 0.826 74 L CB -0.028 42.029 42.059 -0.003 0.000 0.941 74 L HN 0.247 nan 8.230 nan 0.000 0.451 75 T N -2.491 112.075 114.554 0.020 0.000 2.678 75 T HA 0.294 4.644 4.350 0.001 0.000 0.260 75 T C -0.458 174.292 174.700 0.083 0.000 0.932 75 T CA -0.453 61.689 62.100 0.070 0.000 1.043 75 T CB 1.892 70.800 68.868 0.067 0.000 1.413 75 T HN -0.115 nan 8.240 nan 0.000 0.568 76 S N 1.538 117.322 115.700 0.140 0.000 2.622 76 S HA 0.364 4.834 4.470 0.001 0.000 0.283 76 S C 0.876 175.518 174.600 0.070 0.000 1.197 76 S CA -0.699 57.532 58.200 0.053 0.000 1.146 76 S CB 0.321 63.505 63.200 -0.028 0.000 1.007 76 S HN 0.561 nan 8.310 nan 0.000 0.478 77 L N 4.094 125.344 121.223 0.045 0.000 2.079 77 L HA -0.036 4.304 4.340 0.001 0.000 0.210 77 L C 1.852 178.696 176.870 -0.044 0.000 1.081 77 L CA 1.955 56.812 54.840 0.028 0.000 0.752 77 L CB -0.564 41.478 42.059 -0.028 0.000 0.896 77 L HN 0.619 nan 8.230 nan 0.000 0.433 78 D N -1.034 119.315 120.400 -0.085 0.000 2.133 78 D HA -0.241 4.399 4.640 0.001 0.000 0.195 78 D C 2.328 178.535 176.300 -0.154 0.000 0.997 78 D CA 1.148 55.077 54.000 -0.120 0.000 0.840 78 D CB -0.110 40.632 40.800 -0.096 0.000 0.947 78 D HN 0.306 nan 8.370 nan 0.000 0.452 79 R N -0.866 119.501 120.500 -0.222 0.000 2.115 79 R HA -0.124 4.217 4.340 0.001 0.000 0.226 79 R C 1.509 177.532 176.300 -0.461 0.000 1.100 79 R CA 1.068 56.922 56.100 -0.409 0.000 0.980 79 R CB 0.030 29.938 30.300 -0.653 0.000 0.875 79 R HN 0.245 nan 8.270 nan 0.000 0.445 80 Y N 0.551 120.828 120.300 -0.039 0.000 2.535 80 Y HA 0.129 4.679 4.550 0.001 0.000 0.266 80 Y C 0.264 176.153 175.900 -0.018 0.000 1.088 80 Y CA -0.161 57.920 58.100 -0.031 0.000 1.285 80 Y CB 0.092 38.534 38.460 -0.031 0.000 1.166 80 Y HN -0.065 nan 8.280 nan 0.000 0.525 81 K N 1.429 121.888 120.400 0.097 0.000 2.485 81 K HA 0.240 4.560 4.320 0.001 0.000 0.277 81 K C 0.592 177.225 176.600 0.055 0.000 0.990 81 K CA 0.248 56.607 56.287 0.121 0.000 0.994 81 K CB 0.465 32.971 32.500 0.009 0.000 0.906 81 K HN 0.158 nan 8.250 nan 0.000 0.488 82 G N 2.537 111.405 108.800 0.113 0.000 2.483 82 G HA2 0.215 4.176 3.960 0.001 0.000 0.248 82 G HA3 0.215 4.176 3.960 0.001 0.000 0.248 82 G C -0.785 174.087 174.900 -0.047 0.000 1.248 82 G CA -0.885 44.160 45.100 -0.093 0.000 0.838 82 G HN 0.651 nan 8.290 nan 0.000 0.566 83 R N 0.569 120.965 120.500 -0.173 0.000 2.483 83 R HA 0.255 4.595 4.340 0.001 0.000 0.303 83 R C -0.962 175.368 176.300 0.051 0.000 0.987 83 R CA -0.636 55.410 56.100 -0.092 0.000 0.881 83 R CB 1.705 31.798 30.300 -0.344 0.000 1.177 83 R HN 0.519 nan 8.270 nan 0.000 0.451 84 C N 5.260 124.618 119.300 0.096 0.000 2.610 84 C HA 0.144 4.604 4.460 0.001 0.000 0.382 84 C C 1.122 176.222 174.990 0.183 0.000 1.287 84 C CA -0.366 58.738 59.018 0.144 0.000 1.640 84 C CB -1.208 26.642 27.740 0.183 0.000 2.335 84 C HN 0.969 nan 8.230 nan 0.000 0.577 85 Y N 2.015 122.401 120.300 0.143 0.000 2.444 85 Y HA 0.517 5.068 4.550 0.001 0.000 0.249 85 Y C 0.267 176.240 175.900 0.122 0.000 1.134 85 Y CA -0.387 57.775 58.100 0.103 0.000 1.261 85 Y CB -0.024 38.558 38.460 0.203 0.000 1.143 85 Y HN 0.529 nan 8.280 nan 0.000 0.523 86 D N 0.371 120.687 120.400 -0.140 0.000 2.769 86 D HA 0.459 5.099 4.640 0.001 0.000 0.219 86 D C -1.699 174.709 176.300 0.180 0.000 1.245 86 D CA -0.400 53.606 54.000 0.010 0.000 0.801 86 D CB 1.842 42.549 40.800 -0.155 0.000 1.598 86 D HN 0.161 nan 8.370 nan 0.000 0.485 87 I N 2.463 123.164 120.570 0.219 0.000 2.478 87 I HA 0.319 4.489 4.170 0.001 0.000 0.287 87 I C -0.623 175.630 176.117 0.227 0.000 1.042 87 I CA -0.704 60.721 61.300 0.208 0.000 1.067 87 I CB 1.967 40.019 38.000 0.087 0.000 1.233 87 I HN 0.237 nan 8.210 nan 0.000 0.431 88 E N 7.476 127.841 120.200 0.275 0.000 2.199 88 E HA 0.500 4.851 4.350 0.001 0.000 0.269 88 E C -2.716 174.023 176.600 0.232 0.000 0.899 88 E CA -2.241 54.298 56.400 0.232 0.000 0.772 88 E CB 1.510 31.338 29.700 0.213 0.000 1.155 88 E HN 0.206 nan 8.360 nan 0.000 0.408 89 P HA -0.022 nan 4.420 nan 0.000 0.269 89 P C -0.314 176.965 177.300 -0.035 0.000 1.215 89 P CA -0.328 62.776 63.100 0.007 0.000 0.780 89 P CB 0.758 32.457 31.700 -0.002 0.000 0.898 90 V N 4.805 124.642 119.914 -0.128 0.000 2.432 90 V HA 0.195 4.316 4.120 0.001 0.000 0.275 90 V C -1.943 174.111 176.094 -0.067 0.000 1.043 90 V CA -1.788 60.472 62.300 -0.065 0.000 0.925 90 V CB 0.600 32.385 31.823 -0.064 0.000 0.985 90 V HN 0.529 nan 8.190 nan 0.000 0.466 91 P HA 0.217 nan 4.420 nan 0.000 0.263 91 P C 0.891 178.173 177.300 -0.030 0.000 1.195 91 P CA 1.115 64.197 63.100 -0.029 0.000 0.762 91 P CB 0.473 32.162 31.700 -0.018 0.000 0.799 92 G N 1.461 110.241 108.800 -0.032 0.000 2.157 92 G HA2 -0.168 3.792 3.960 0.001 0.000 0.248 92 G HA3 -0.168 3.792 3.960 0.001 0.000 0.248 92 G C -0.180 174.700 174.900 -0.034 0.000 0.979 92 G CA -0.372 44.713 45.100 -0.025 0.000 0.650 92 G HN 0.533 nan 8.290 nan 0.000 0.529 93 E N 0.096 120.259 120.200 -0.061 0.000 2.256 93 E HA 0.366 4.717 4.350 0.001 0.000 0.268 93 E C -0.239 176.288 176.600 -0.120 0.000 0.877 93 E CA -0.780 55.572 56.400 -0.081 0.000 0.757 93 E CB 1.547 31.189 29.700 -0.097 0.000 1.183 93 E HN 0.120 nan 8.360 nan 0.000 0.418 94 D N 0.764 121.109 120.400 -0.093 0.000 2.305 94 D HA -0.048 4.592 4.640 0.001 0.000 0.206 94 D C 0.592 176.815 176.300 -0.128 0.000 0.974 94 D CA 0.688 54.634 54.000 -0.090 0.000 0.871 94 D CB 0.452 41.231 40.800 -0.036 0.000 0.947 94 D HN 0.233 nan 8.370 nan 0.000 0.516 95 N N 0.183 118.800 118.700 -0.138 0.000 2.377 95 N HA 0.044 4.784 4.740 0.001 0.000 0.259 95 N C -0.984 174.444 175.510 -0.136 0.000 1.332 95 N CA -0.016 52.981 53.050 -0.089 0.000 0.877 95 N CB 0.677 39.177 38.487 0.022 0.000 1.299 95 N HN -0.058 nan 8.380 nan 0.000 0.501 96 Q N 0.253 119.852 119.800 -0.336 0.000 2.337 96 Q HA 0.406 4.746 4.340 0.001 0.000 0.266 96 Q C -1.423 174.283 176.000 -0.490 0.000 1.023 96 Q CA -0.661 55.002 55.803 -0.233 0.000 0.829 96 Q CB 1.877 30.548 28.738 -0.111 0.000 1.306 96 Q HN 0.219 nan 8.270 nan 0.000 0.449 97 Y N 0.973 121.269 120.300 -0.006 0.000 2.512 97 Y HA 0.424 4.975 4.550 0.001 0.000 0.348 97 Y C -0.326 175.562 175.900 -0.021 0.000 0.990 97 Y CA -1.139 56.958 58.100 -0.005 0.000 1.033 97 Y CB 1.398 39.847 38.460 -0.018 0.000 1.259 97 Y HN 0.416 nan 8.280 nan 0.000 0.461 98 I N 2.716 123.365 120.570 0.133 0.000 2.297 98 I HA 0.424 4.595 4.170 0.001 0.000 0.291 98 I C 0.130 176.211 176.117 -0.060 0.000 1.033 98 I CA -0.661 60.622 61.300 -0.029 0.000 1.253 98 I CB 0.314 38.276 38.000 -0.063 0.000 1.396 98 I HN 0.690 nan 8.210 nan 0.000 0.476 99 A N 7.507 130.271 122.820 -0.094 0.000 2.274 99 A HA 0.610 4.930 4.320 0.001 0.000 0.309 99 A C -1.139 176.362 177.584 -0.139 0.000 1.226 99 A CA -0.346 51.663 52.037 -0.047 0.000 0.853 99 A CB 0.245 19.227 19.000 -0.030 0.000 1.146 99 A HN 0.533 nan 8.150 nan 0.000 0.518 100 Y N 1.671 121.926 120.300 -0.074 0.000 2.328 100 Y HA 0.478 5.028 4.550 0.001 0.000 0.337 100 Y C 0.096 175.867 175.900 -0.215 0.000 1.008 100 Y CA -0.368 57.626 58.100 -0.175 0.000 1.129 100 Y CB 1.790 39.919 38.460 -0.552 0.000 1.185 100 Y HN 0.390 nan 8.280 nan 0.000 0.476 101 V N 3.124 123.186 119.914 0.247 0.000 2.540 101 V HA 0.793 4.913 4.120 0.001 0.000 0.302 101 V C -0.315 175.926 176.094 0.245 0.000 1.035 101 V CA -1.070 61.341 62.300 0.186 0.000 0.873 101 V CB 1.593 33.454 31.823 0.063 0.000 0.992 101 V HN 0.847 nan 8.190 nan 0.000 0.428 102 A N 4.247 127.166 122.820 0.166 0.000 2.304 102 A HA 0.886 5.207 4.320 0.001 0.000 0.323 102 A C -1.288 176.170 177.584 -0.210 0.000 1.195 102 A CA -0.325 51.747 52.037 0.058 0.000 0.826 102 A CB 0.603 19.657 19.000 0.089 0.000 1.184 102 A HN 0.720 nan 8.150 nan 0.000 0.496 106 D N 1.710 122.199 120.400 0.148 0.000 2.309 106 D HA -0.035 4.605 4.640 0.001 0.000 0.212 106 D C 2.050 178.379 176.300 0.048 0.000 0.968 106 D CA 1.182 55.269 54.000 0.144 0.000 0.882 106 D CB 0.031 40.982 40.800 0.252 0.000 0.918 106 D HN 0.429 nan 8.370 nan 0.000 0.503 107 L N -0.762 120.398 121.223 -0.105 0.000 2.376 107 L HA -0.021 4.319 4.340 0.001 0.000 0.219 107 L C 0.196 176.708 176.870 -0.598 0.000 1.133 107 L CA 0.431 55.008 54.840 -0.438 0.000 0.816 107 L CB -0.145 41.488 42.059 -0.710 0.000 0.933 107 L HN -0.088 nan 8.230 nan 0.000 0.449 108 F N -0.339 119.577 119.950 -0.056 0.000 2.443 108 F HA 0.294 4.821 4.527 0.001 0.000 0.335 108 F C 0.669 176.510 175.800 0.069 0.000 1.104 108 F CA -1.126 56.839 58.000 -0.058 0.000 1.013 108 F CB 0.953 39.744 39.000 -0.348 0.000 1.136 108 F HN -0.180 nan 8.300 nan 0.000 0.470 109 E N 1.923 122.283 120.200 0.267 0.000 2.344 109 E HA 0.075 4.425 4.350 0.001 0.000 0.270 109 E C -0.702 176.039 176.600 0.235 0.000 1.021 109 E CA -0.469 56.044 56.400 0.189 0.000 0.887 109 E CB 0.533 30.297 29.700 0.106 0.000 0.997 109 E HN 0.511 nan 8.360 nan 0.000 0.429 110 E N 2.395 122.666 120.200 0.117 0.000 2.465 110 E HA 0.153 4.504 4.350 0.001 0.000 0.260 110 E C 0.862 177.221 176.600 -0.402 0.000 0.980 110 E CA 1.315 57.675 56.400 -0.066 0.000 0.927 110 E CB 0.585 30.250 29.700 -0.058 0.000 0.934 110 E HN 0.798 nan 8.360 nan 0.000 0.459 111 G N 2.639 110.770 108.800 -1.115 0.000 2.155 111 G HA2 -0.326 3.634 3.960 0.001 0.000 0.257 111 G HA3 -0.326 3.634 3.960 0.001 0.000 0.257 111 G C 0.320 174.724 174.900 -0.827 0.000 0.983 111 G CA 0.478 44.668 45.100 -1.517 0.000 0.676 111 G HN 0.535 nan 8.290 nan 0.000 0.528 112 S N -0.483 114.996 115.700 -0.368 0.000 2.601 112 S HA 0.547 5.017 4.470 0.001 0.000 0.312 112 S C 1.461 176.206 174.600 0.243 0.000 1.107 112 S CA 0.094 58.318 58.200 0.039 0.000 1.129 112 S CB 1.297 64.530 63.200 0.056 0.000 0.982 112 S HN 0.528 nan 8.310 nan 0.000 0.469 113 V N 4.805 124.839 119.914 0.200 0.000 2.358 113 V HA -0.116 4.005 4.120 0.001 0.000 0.246 113 V C 2.589 178.558 176.094 -0.207 0.000 1.047 113 V CA 2.378 64.610 62.300 -0.114 0.000 1.035 113 V CB -1.020 30.441 31.823 -0.604 0.000 0.658 113 V HN 0.839 nan 8.190 nan 0.000 0.452 114 T N 0.234 114.729 114.554 -0.097 0.000 2.624 114 T HA -0.297 4.054 4.350 0.001 0.000 0.268 114 T C 1.930 176.703 174.700 0.122 0.000 1.041 114 T CA 2.121 64.242 62.100 0.035 0.000 1.159 114 T CB -0.533 68.397 68.868 0.103 0.000 0.863 114 T HN 0.566 nan 8.240 nan 0.000 0.434 115 N N 0.514 119.303 118.700 0.148 0.000 2.120 115 N HA -0.102 4.638 4.740 0.001 0.000 0.188 115 N C 2.117 177.792 175.510 0.275 0.000 1.024 115 N CA 1.363 54.526 53.050 0.188 0.000 0.852 115 N CB -0.244 38.357 38.487 0.189 0.000 1.003 115 N HN 0.428 nan 8.380 nan 0.000 0.424 116 M N -0.317 119.494 119.600 0.351 0.000 2.080 116 M HA -0.179 4.302 4.480 0.001 0.000 0.260 116 M C 1.567 178.059 176.300 0.320 0.000 1.068 116 M CA 1.555 57.085 55.300 0.383 0.000 1.109 116 M CB -0.201 32.540 32.600 0.235 0.000 1.342 116 M HN 0.018 nan 8.290 nan 0.000 0.405 117 F N 0.683 120.643 119.950 0.016 0.000 2.171 117 F HA -0.159 4.369 4.527 0.001 0.000 0.300 117 F C 2.525 178.358 175.800 0.055 0.000 1.090 117 F CA 1.788 59.794 58.000 0.010 0.000 1.293 117 F CB -1.306 37.685 39.000 -0.015 0.000 1.013 117 F HN 0.201 nan 8.300 nan 0.000 0.486 118 T N -1.062 113.641 114.554 0.247 0.000 2.684 118 T HA -0.185 4.166 4.350 0.001 0.000 0.267 118 T C 2.353 177.118 174.700 0.109 0.000 1.036 118 T CA 1.762 63.957 62.100 0.158 0.000 1.148 118 T CB -0.472 68.474 68.868 0.130 0.000 0.863 118 T HN 0.156 nan 8.240 nan 0.000 0.436 119 S N 0.865 116.617 115.700 0.086 0.000 2.338 119 S HA 0.049 4.520 4.470 0.001 0.000 0.218 119 S C 2.068 176.687 174.600 0.033 0.000 1.032 119 S CA 0.972 59.182 58.200 0.017 0.000 0.999 119 S CB -0.350 62.794 63.200 -0.093 0.000 0.905 119 S HN 0.401 nan 8.310 nan 0.000 0.439 120 I N 1.285 121.864 120.570 0.015 0.000 2.439 120 I HA -0.049 4.122 4.170 0.001 0.000 0.251 120 I C 1.565 177.834 176.117 0.254 0.000 1.139 120 I CA 0.914 62.245 61.300 0.052 0.000 1.438 120 I CB -0.008 37.930 38.000 -0.103 0.000 1.085 120 I HN 0.253 nan 8.210 nan 0.000 0.427 121 V N -3.239 116.762 119.914 0.145 0.000 3.253 121 V HA 0.473 4.593 4.120 0.001 0.000 0.320 121 V C 1.558 177.743 176.094 0.151 0.000 1.442 121 V CA 0.278 62.704 62.300 0.210 0.000 1.097 121 V CB -0.327 31.376 31.823 -0.201 0.000 1.008 121 V HN 0.208 nan 8.190 nan 0.000 0.463 122 G N 1.685 110.579 108.800 0.157 0.000 2.434 122 G HA2 -0.134 3.827 3.960 0.001 0.000 0.214 122 G HA3 -0.134 3.827 3.960 0.001 0.000 0.214 122 G C 1.210 176.209 174.900 0.165 0.000 1.202 122 G CA 1.306 46.487 45.100 0.136 0.000 0.788 122 G HN 0.536 nan 8.290 nan 0.000 0.539 123 N N -0.425 118.396 118.700 0.201 0.000 2.382 123 N HA 0.003 4.744 4.740 0.001 0.000 0.200 123 N C 2.303 178.019 175.510 0.344 0.000 1.122 123 N CA 0.924 54.121 53.050 0.245 0.000 0.870 123 N CB 0.324 38.959 38.487 0.247 0.000 1.176 123 N HN 0.269 nan 8.380 nan 0.000 0.474 124 V N -1.178 118.886 119.914 0.250 0.000 2.720 124 V HA -0.036 4.084 4.120 0.001 0.000 0.256 124 V C 1.627 177.774 176.094 0.088 0.000 1.082 124 V CA 1.245 63.566 62.300 0.035 0.000 1.101 124 V CB -1.176 30.438 31.823 -0.349 0.000 0.693 124 V HN -0.071 nan 8.190 nan 0.000 0.479 125 F N 2.450 122.453 119.950 0.087 0.000 2.604 125 F HA 0.299 4.826 4.527 0.001 0.000 0.298 125 F C 2.286 178.207 175.800 0.201 0.000 1.131 125 F CA 1.093 59.166 58.000 0.122 0.000 1.457 125 F CB -0.617 38.440 39.000 0.094 0.000 1.095 125 F HN 0.343 nan 8.300 nan 0.000 0.574 126 G N -1.717 107.291 108.800 0.347 0.000 3.159 126 G HA2 0.052 4.012 3.960 0.001 0.000 0.232 126 G HA3 0.052 4.012 3.960 0.001 0.000 0.232 126 G C 0.104 175.087 174.900 0.137 0.000 1.116 126 G CA -0.206 45.021 45.100 0.212 0.000 0.767 126 G HN 0.015 nan 8.290 nan 0.000 0.547 127 F N 1.453 121.411 119.950 0.013 0.000 2.578 127 F HA 0.218 4.746 4.527 0.001 0.000 0.376 127 F C 1.739 177.532 175.800 -0.012 0.000 1.085 127 F CA 0.118 58.107 58.000 -0.018 0.000 1.260 127 F CB 1.185 40.144 39.000 -0.067 0.000 1.095 127 F HN -0.053 nan 8.300 nan 0.000 0.573 128 K N 2.683 123.096 120.400 0.022 0.000 2.147 128 K HA -0.162 4.158 4.320 0.001 0.000 0.205 128 K C 2.003 178.645 176.600 0.070 0.000 1.049 128 K CA 1.261 57.560 56.287 0.021 0.000 0.936 128 K CB -0.154 32.328 32.500 -0.030 0.000 0.722 128 K HN 0.722 nan 8.250 nan 0.000 0.446 129 A N 1.182 124.082 122.820 0.133 0.000 2.172 129 A HA -0.018 4.302 4.320 0.001 0.000 0.216 129 A C 0.782 178.402 177.584 0.061 0.000 1.154 129 A CA 0.694 52.795 52.037 0.106 0.000 0.701 129 A CB -0.545 18.543 19.000 0.147 0.000 0.789 129 A HN 0.258 nan 8.150 nan 0.000 0.465 130 L N -6.033 115.230 121.223 0.067 0.000 2.323 130 L HA 0.694 5.034 4.340 0.001 0.000 0.265 130 L C 0.544 177.445 176.870 0.053 0.000 1.012 130 L CA -0.790 54.069 54.840 0.032 0.000 0.820 130 L CB 1.386 43.430 42.059 -0.025 0.000 1.334 130 L HN -0.033 nan 8.230 nan 0.000 0.427 131 R N 1.151 121.682 120.500 0.051 0.000 2.206 131 R HA 0.694 5.035 4.340 0.001 0.000 0.198 131 R C -0.090 176.262 176.300 0.085 0.000 0.986 131 R CA 0.584 56.716 56.100 0.054 0.000 1.029 131 R CB 0.586 30.912 30.300 0.043 0.000 0.966 131 R HN 0.846 nan 8.270 nan 0.000 0.487 132 A N 0.862 123.757 122.820 0.125 0.000 2.605 132 A HA 0.599 4.919 4.320 0.001 0.000 0.294 132 A C -2.091 175.590 177.584 0.161 0.000 1.062 132 A CA -0.611 51.586 52.037 0.267 0.000 0.682 132 A CB 1.704 20.834 19.000 0.216 0.000 1.278 132 A HN 0.041 nan 8.150 nan 0.000 0.410 133 L N 0.834 122.147 121.223 0.149 0.000 2.493 133 L HA 0.757 5.098 4.340 0.001 0.000 0.265 133 L C -0.704 176.070 176.870 -0.160 0.000 0.954 133 L CA -0.096 54.619 54.840 -0.208 0.000 0.844 133 L CB 1.896 43.552 42.059 -0.672 0.000 1.302 133 L HN 0.806 nan 8.230 nan 0.000 0.405 134 R N 4.141 124.640 120.500 -0.001 0.000 2.532 134 R HA 0.510 4.850 4.340 0.001 0.000 0.297 134 R C -1.741 174.624 176.300 0.109 0.000 0.984 134 R CA -0.926 55.254 56.100 0.134 0.000 0.884 134 R CB 1.777 32.129 30.300 0.088 0.000 1.182 134 R HN 0.663 nan 8.270 nan 0.000 0.442 135 L N 4.723 126.050 121.223 0.173 0.000 2.315 135 L HA 0.193 4.533 4.340 0.001 0.000 0.283 135 L C 0.899 177.673 176.870 -0.161 0.000 1.089 135 L CA 0.628 55.384 54.840 -0.140 0.000 0.833 135 L CB 0.918 42.891 42.059 -0.144 0.000 1.170 135 L HN 0.663 nan 8.230 nan 0.000 0.442 136 E N 2.342 122.345 120.200 -0.329 0.000 2.140 136 E HA 0.082 4.433 4.350 0.001 0.000 0.191 136 E C -0.217 176.177 176.600 -0.342 0.000 0.973 136 E CA 0.521 56.689 56.400 -0.387 0.000 0.829 136 E CB 0.396 29.582 29.700 -0.856 0.000 0.781 136 E HN 0.682 nan 8.360 nan 0.000 0.466 137 D N -1.071 119.135 120.400 -0.324 0.000 2.648 137 D HA 0.386 5.026 4.640 0.001 0.000 0.244 137 D C -1.541 174.828 176.300 0.117 0.000 1.244 137 D CA -0.448 53.518 54.000 -0.056 0.000 0.772 137 D CB 1.416 42.207 40.800 -0.015 0.000 1.379 137 D HN -0.156 nan 8.370 nan 0.000 0.428 138 L N 1.402 122.713 121.223 0.147 0.000 2.408 138 L HA 0.515 4.855 4.340 0.001 0.000 0.268 138 L C -0.116 176.695 176.870 -0.099 0.000 0.986 138 L CA -0.929 53.908 54.840 -0.005 0.000 0.820 138 L CB 2.260 44.259 42.059 -0.100 0.000 1.303 138 L HN 0.170 nan 8.230 nan 0.000 0.411 139 R N 4.203 124.416 120.500 -0.478 0.000 2.235 139 R HA 0.351 4.692 4.340 0.001 0.000 0.338 139 R C -0.869 175.221 176.300 -0.350 0.000 1.087 139 R CA -0.621 55.194 56.100 -0.475 0.000 0.948 139 R CB 0.339 30.175 30.300 -0.772 0.000 1.099 139 R HN 0.432 nan 8.270 nan 0.000 0.483 140 I N 7.653 128.018 120.570 -0.341 0.000 2.322 140 I HA 0.247 4.417 4.170 0.001 0.000 0.292 140 I C -1.942 174.022 176.117 -0.256 0.000 1.060 140 I CA -2.821 58.307 61.300 -0.287 0.000 1.309 140 I CB 0.846 38.637 38.000 -0.349 0.000 1.415 140 I HN 0.240 nan 8.210 nan 0.000 0.492 141 P HA 0.255 nan 4.420 nan 0.000 0.278 141 P C -2.284 175.003 177.300 -0.022 0.000 1.238 141 P CA -1.606 61.444 63.100 -0.083 0.000 0.794 141 P CB 0.577 32.254 31.700 -0.039 0.000 0.955 142 P HA -0.227 nan 4.420 nan 0.000 0.216 142 P C 1.518 178.862 177.300 0.074 0.000 1.154 142 P CA 2.352 65.469 63.100 0.029 0.000 0.865 142 P CB -0.455 31.268 31.700 0.039 0.000 0.789 143 A N -2.089 120.781 122.820 0.084 0.000 1.978 143 A HA -0.235 4.085 4.320 0.001 0.000 0.220 143 A C 2.211 179.912 177.584 0.195 0.000 1.170 143 A CA 1.481 53.587 52.037 0.115 0.000 0.636 143 A CB -1.684 17.376 19.000 0.100 0.000 0.810 143 A HN 0.172 nan 8.150 nan 0.000 0.448 144 Y N -0.093 120.239 120.300 0.053 0.000 2.301 144 Y HA -0.004 4.547 4.550 0.001 0.000 0.295 144 Y C 2.365 178.410 175.900 0.242 0.000 1.119 144 Y CA 0.977 59.145 58.100 0.114 0.000 1.162 144 Y CB -0.265 38.220 38.460 0.042 0.000 1.046 144 Y HN 0.046 nan 8.280 nan 0.000 0.538 145 V N 0.792 120.781 119.914 0.126 0.000 2.380 145 V HA -0.327 3.793 4.120 0.001 0.000 0.251 145 V C 2.258 178.458 176.094 0.177 0.000 1.063 145 V CA 2.060 64.417 62.300 0.096 0.000 1.055 145 V CB -0.532 31.336 31.823 0.074 0.000 0.657 145 V HN 0.246 nan 8.190 nan 0.000 0.455 146 K N 0.521 120.995 120.400 0.124 0.000 2.362 146 K HA -0.084 4.236 4.320 0.001 0.000 0.200 146 K C 2.075 178.705 176.600 0.050 0.000 1.046 146 K CA 1.544 57.885 56.287 0.090 0.000 0.952 146 K CB -0.742 31.801 32.500 0.071 0.000 0.753 146 K HN 0.759 nan 8.250 nan 0.000 0.466 147 T N -2.038 112.520 114.554 0.007 0.000 3.148 147 T HA 0.092 4.442 4.350 0.001 0.000 0.253 147 T C 0.454 174.942 174.700 -0.354 0.000 1.134 147 T CA -0.146 61.844 62.100 -0.182 0.000 1.051 147 T CB -0.258 68.429 68.868 -0.301 0.000 0.959 147 T HN -0.171 nan 8.240 nan 0.000 0.525 148 F N 0.242 120.099 119.950 -0.154 0.000 2.450 148 F HA 0.544 5.071 4.527 0.001 0.000 0.332 148 F C 1.300 177.051 175.800 -0.081 0.000 1.093 148 F CA -1.376 56.545 58.000 -0.132 0.000 1.003 148 F CB 1.690 40.600 39.000 -0.150 0.000 1.151 148 F HN -0.266 nan 8.300 nan 0.000 0.474 149 V N 2.126 122.083 119.914 0.072 0.000 2.343 149 V HA 0.023 4.144 4.120 0.001 0.000 0.247 149 V C 1.332 177.447 176.094 0.033 0.000 1.051 149 V CA 1.592 63.907 62.300 0.026 0.000 1.036 149 V CB -1.286 30.530 31.823 -0.011 0.000 0.654 149 V HN 1.152 nan 8.190 nan 0.000 0.451 153 H N -0.798 118.247 119.070 -0.043 0.000 2.089 153 H HA 0.478 5.035 4.556 0.001 0.000 0.206 153 H C 1.020 176.335 175.328 -0.022 0.000 0.872 153 H CA 1.126 57.159 56.048 -0.026 0.000 0.979 153 H CB 0.553 30.304 29.762 -0.019 0.000 1.266 153 H HN 0.285 nan 8.280 nan 0.000 0.389 154 G N 1.273 110.125 108.800 0.087 0.000 2.746 154 G HA2 -0.212 3.749 3.960 0.001 0.000 0.685 154 G HA3 -0.212 3.749 3.960 0.001 0.000 0.685 154 G C 0.819 175.760 174.900 0.068 0.000 1.350 154 G CA -0.037 45.084 45.100 0.036 0.000 0.837 154 G HN 0.202 nan 8.290 nan 0.000 0.564 155 I N 0.300 120.897 120.570 0.044 0.000 2.118 155 I HA -0.290 3.880 4.170 0.001 0.000 0.241 155 I C 3.005 179.167 176.117 0.075 0.000 1.070 155 I CA 2.517 63.852 61.300 0.058 0.000 1.327 155 I CB -0.368 37.655 38.000 0.038 0.000 1.034 155 I HN 0.654 nan 8.210 nan 0.000 0.405 156 Q N 0.186 120.031 119.800 0.075 0.000 2.050 156 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 156 Q C 2.296 178.358 176.000 0.105 0.000 0.980 156 Q CA 1.582 57.443 55.803 0.097 0.000 0.840 156 Q CB -0.633 28.154 28.738 0.082 0.000 0.898 156 Q HN 0.353 nan 8.270 nan 0.000 0.424 157 V N 0.786 120.757 119.914 0.095 0.000 2.343 157 V HA -0.277 3.844 4.120 0.001 0.000 0.247 157 V C 2.223 178.355 176.094 0.063 0.000 1.051 157 V CA 2.063 64.421 62.300 0.097 0.000 1.036 157 V CB -0.595 31.311 31.823 0.137 0.000 0.654 157 V HN 0.461 nan 8.190 nan 0.000 0.451 158 E N 0.353 120.593 120.200 0.067 0.000 2.058 158 E HA -0.266 4.085 4.350 0.001 0.000 0.194 158 E C 2.463 179.073 176.600 0.017 0.000 0.997 158 E CA 1.555 57.976 56.400 0.035 0.000 0.801 158 E CB -0.117 29.639 29.700 0.093 0.000 0.746 158 E HN 0.496 nan 8.360 nan 0.000 0.450 159 R N 0.295 120.805 120.500 0.017 0.000 2.105 159 R HA -0.140 4.200 4.340 0.001 0.000 0.239 159 R C 1.988 178.187 176.300 -0.169 0.000 1.135 159 R CA 1.531 57.565 56.100 -0.109 0.000 0.967 159 R CB -0.211 30.071 30.300 -0.031 0.000 0.861 159 R HN 0.310 nan 8.270 nan 0.000 0.442 160 D N 0.513 120.945 120.400 0.055 0.000 2.144 160 D HA -0.122 4.518 4.640 0.001 0.000 0.199 160 D C 1.649 177.970 176.300 0.035 0.000 0.984 160 D CA 1.278 55.356 54.000 0.130 0.000 0.834 160 D CB -0.010 40.882 40.800 0.153 0.000 0.955 160 D HN 0.201 nan 8.370 nan 0.000 0.465 161 K N -0.028 120.367 120.400 -0.008 0.000 2.155 161 K HA 0.058 4.378 4.320 0.001 0.000 0.203 161 K C 2.038 178.617 176.600 -0.035 0.000 1.052 161 K CA 0.434 56.701 56.287 -0.033 0.000 0.948 161 K CB 0.135 32.578 32.500 -0.095 0.000 0.728 161 K HN 0.133 nan 8.250 nan 0.000 0.448 162 L N 0.292 121.481 121.223 -0.057 0.000 2.446 162 L HA 0.030 4.371 4.340 0.001 0.000 0.219 162 L C 0.587 177.377 176.870 -0.133 0.000 1.116 162 L CA 0.009 54.809 54.840 -0.067 0.000 0.844 162 L CB -0.315 41.715 42.059 -0.048 0.000 0.970 162 L HN 0.377 nan 8.230 nan 0.000 0.457 163 N N 1.418 120.006 118.700 -0.187 0.000 2.740 163 N HA -0.190 4.551 4.740 0.001 0.000 0.248 163 N C -0.412 174.846 175.510 -0.420 0.000 1.062 163 N CA 0.451 53.374 53.050 -0.212 0.000 0.704 163 N CB -0.366 38.107 38.487 -0.023 0.000 0.968 163 N HN 0.363 nan 8.380 nan 0.000 0.547 164 K N 1.361 121.323 120.400 -0.731 0.000 2.413 164 K HA 0.394 4.715 4.320 0.001 0.000 0.257 164 K C -1.419 174.734 176.600 -0.745 0.000 0.946 164 K CA -0.346 55.615 56.287 -0.542 0.000 0.823 164 K CB 1.013 33.340 32.500 -0.288 0.000 1.109 164 K HN 0.111 nan 8.250 nan 0.000 0.427 165 Y N -0.530 119.772 120.300 0.003 0.000 2.534 165 Y HA 0.448 4.998 4.550 0.001 0.000 0.345 165 Y C 0.987 176.889 175.900 0.005 0.000 1.031 165 Y CA -0.793 57.312 58.100 0.008 0.000 1.022 165 Y CB 2.559 41.024 38.460 0.008 0.000 1.292 165 Y HN 0.753 nan 8.280 nan 0.000 0.459 166 G N 1.458 110.364 108.800 0.177 0.000 2.176 166 G HA2 -0.162 3.798 3.960 0.001 0.000 0.232 166 G HA3 -0.162 3.798 3.960 0.001 0.000 0.232 166 G C -0.248 174.691 174.900 0.064 0.000 0.986 166 G CA 0.056 45.219 45.100 0.105 0.000 0.643 166 G HN 0.900 nan 8.290 nan 0.000 0.522 167 R N -1.250 119.283 120.500 0.055 0.000 2.712 167 R HA 0.624 4.965 4.340 0.001 0.000 0.272 167 R C 0.377 176.697 176.300 0.033 0.000 1.032 167 R CA -0.528 55.594 56.100 0.038 0.000 0.874 167 R CB 0.129 30.442 30.300 0.022 0.000 1.256 167 R HN 1.003 nan 8.270 nan 0.000 0.468 168 G N 1.328 110.151 108.800 0.038 0.000 2.554 168 G HA2 0.330 4.290 3.960 0.001 0.000 0.238 168 G HA3 0.330 4.290 3.960 0.001 0.000 0.238 168 G C -0.145 174.767 174.900 0.021 0.000 1.259 168 G CA -0.734 44.386 45.100 0.033 0.000 0.843 168 G HN 0.376 nan 8.290 nan 0.000 0.582 169 L N 0.220 121.456 121.223 0.022 0.000 2.399 169 L HA 0.457 4.798 4.340 0.001 0.000 0.266 169 L C 0.224 177.134 176.870 0.067 0.000 1.114 169 L CA -0.542 54.314 54.840 0.028 0.000 0.804 169 L CB 1.100 43.228 42.059 0.115 0.000 1.146 169 L HN 0.228 nan 8.230 nan 0.000 0.451 170 L N 1.204 122.456 121.223 0.049 0.000 2.341 170 L HA 0.742 5.082 4.340 0.001 0.000 0.278 170 L C 0.199 177.157 176.870 0.146 0.000 1.005 170 L CA -0.269 54.639 54.840 0.114 0.000 0.818 170 L CB 1.834 43.935 42.059 0.071 0.000 1.259 170 L HN 0.731 nan 8.230 nan 0.000 0.418 171 G N 0.751 109.661 108.800 0.183 0.000 2.949 171 G HA2 0.641 4.601 3.960 0.001 0.000 0.285 171 G HA3 0.641 4.601 3.960 0.001 0.000 0.285 171 G C -1.940 173.007 174.900 0.077 0.000 1.395 171 G CA -0.518 44.662 45.100 0.134 0.000 0.901 171 G HN 0.674 nan 8.290 nan 0.000 0.519 172 C N 0.027 119.312 119.300 -0.025 0.000 3.135 172 C HA 0.603 5.064 4.460 0.001 0.000 0.428 172 C C -0.283 174.667 174.990 -0.066 0.000 0.972 172 C CA -0.482 58.534 59.018 -0.003 0.000 1.218 172 C CB 0.310 28.072 27.740 0.037 0.000 1.595 172 C HN 0.857 nan 8.230 nan 0.000 0.576 173 T N 7.238 121.776 114.554 -0.027 0.000 2.794 173 T HA 0.363 4.714 4.350 0.001 0.000 0.296 173 T C 0.642 175.340 174.700 -0.004 0.000 0.949 173 T CA -0.212 61.882 62.100 -0.010 0.000 1.101 173 T CB 0.262 69.157 68.868 0.045 0.000 0.905 173 T HN 0.575 nan 8.240 nan 0.000 0.516 174 I N 3.991 124.543 120.570 -0.030 0.000 2.752 174 I HA 0.164 4.334 4.170 0.001 0.000 0.287 174 I C 0.720 176.821 176.117 -0.027 0.000 1.188 174 I CA 0.268 61.495 61.300 -0.122 0.000 1.427 174 I CB -0.124 37.579 38.000 -0.496 0.000 1.365 174 I HN 0.465 nan 8.210 nan 0.000 0.585 175 K N 6.255 126.640 120.400 -0.025 0.000 2.443 175 K HA 0.562 4.882 4.320 0.001 0.000 0.251 175 K C -2.415 174.196 176.600 0.019 0.000 0.972 175 K CA -1.612 54.691 56.287 0.027 0.000 0.833 175 K CB 1.493 34.019 32.500 0.043 0.000 1.317 175 K HN 0.300 nan 8.250 nan 0.000 0.441 176 P HA 0.105 nan 4.420 nan 0.000 0.269 176 P C 0.285 177.619 177.300 0.058 0.000 1.217 176 P CA -0.104 63.015 63.100 0.032 0.000 0.783 176 P CB 0.867 32.567 31.700 -0.000 0.000 0.898 177 K N 0.121 120.551 120.400 0.050 0.000 2.001 177 K HA -0.091 4.230 4.320 0.001 0.000 0.214 177 K C 0.836 177.493 176.600 0.096 0.000 1.050 177 K CA 1.300 57.635 56.287 0.080 0.000 0.934 177 K CB -0.319 32.210 32.500 0.049 0.000 0.718 177 K HN 0.393 nan 8.250 nan 0.000 0.443 178 L N -2.020 119.187 121.223 -0.028 0.000 2.323 178 L HA 0.425 4.766 4.340 0.001 0.000 0.265 178 L C 0.781 177.325 176.870 -0.543 0.000 1.012 178 L CA -0.323 54.370 54.840 -0.245 0.000 0.820 178 L CB 2.162 44.092 42.059 -0.214 0.000 1.334 178 L HN 0.511 nan 8.230 nan 0.000 0.427 179 G N 1.020 109.041 108.800 -1.298 0.000 2.231 179 G HA2 -0.175 3.786 3.960 0.001 0.000 0.206 179 G HA3 -0.175 3.786 3.960 0.001 0.000 0.206 179 G C -0.223 174.515 174.900 -0.269 0.000 0.996 179 G CA -0.583 44.025 45.100 -0.821 0.000 0.645 179 G HN 0.308 nan 8.290 nan 0.000 0.498 180 L N 2.482 123.689 121.223 -0.026 0.000 2.350 180 L HA 0.568 4.909 4.340 0.001 0.000 0.275 180 L C 1.481 178.548 176.870 0.328 0.000 1.099 180 L CA -0.150 54.805 54.840 0.192 0.000 0.808 180 L CB 1.506 43.754 42.059 0.315 0.000 1.149 180 L HN 0.442 nan 8.230 nan 0.000 0.442 181 S N 1.732 117.565 115.700 0.222 0.000 2.600 181 S HA 0.234 4.705 4.470 0.001 0.000 0.265 181 S C 1.138 175.840 174.600 0.171 0.000 1.325 181 S CA -0.112 58.196 58.200 0.180 0.000 1.002 181 S CB 1.472 64.721 63.200 0.082 0.000 0.921 181 S HN 0.713 nan 8.310 nan 0.000 0.554 182 A N 1.664 124.561 122.820 0.127 0.000 1.883 182 A HA -0.146 4.174 4.320 0.001 0.000 0.217 182 A C 2.118 179.694 177.584 -0.012 0.000 1.186 182 A CA 2.185 54.325 52.037 0.170 0.000 0.624 182 A CB -1.118 18.067 19.000 0.309 0.000 0.822 182 A HN 0.950 nan 8.150 nan 0.000 0.444 183 K N 0.239 120.398 120.400 -0.402 0.000 2.057 183 K HA -0.131 4.190 4.320 0.001 0.000 0.207 183 K C 1.657 178.080 176.600 -0.295 0.000 1.049 183 K CA 1.918 57.694 56.287 -0.852 0.000 0.931 183 K CB -0.315 31.710 32.500 -0.791 0.000 0.714 183 K HN 0.434 nan 8.250 nan 0.000 0.440 184 N N -0.467 118.175 118.700 -0.096 0.000 2.244 184 N HA -0.147 4.594 4.740 0.001 0.000 0.183 184 N C 1.541 177.089 175.510 0.063 0.000 1.016 184 N CA 0.981 54.029 53.050 -0.002 0.000 0.866 184 N CB -0.328 38.179 38.487 0.033 0.000 0.980 184 N HN 0.245 nan 8.380 nan 0.000 0.430 185 Y N 1.361 121.666 120.300 0.008 0.000 2.128 185 Y HA -0.130 4.421 4.550 0.001 0.000 0.284 185 Y C 2.479 178.402 175.900 0.038 0.000 1.154 185 Y CA 1.854 59.987 58.100 0.055 0.000 1.149 185 Y CB -0.674 37.847 38.460 0.101 0.000 0.976 185 Y HN 0.065 nan 8.280 nan 0.000 0.505 186 G N -0.717 108.191 108.800 0.179 0.000 2.408 186 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 186 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 186 G C 1.756 176.721 174.900 0.108 0.000 1.150 186 G CA 0.812 45.997 45.100 0.141 0.000 0.776 186 G HN 0.325 nan 8.290 nan 0.000 0.542 187 R N 0.588 121.123 120.500 0.058 0.000 2.097 187 R HA -0.102 4.239 4.340 0.001 0.000 0.236 187 R C 2.843 179.198 176.300 0.091 0.000 1.135 187 R CA 1.868 58.021 56.100 0.087 0.000 0.934 187 R CB -0.511 29.805 30.300 0.026 0.000 0.846 187 R HN 0.271 nan 8.270 nan 0.000 0.431 188 A N 0.125 122.953 122.820 0.012 0.000 1.940 188 A HA -0.112 4.208 4.320 0.001 0.000 0.219 188 A C 2.316 179.884 177.584 -0.027 0.000 1.176 188 A CA 1.699 53.715 52.037 -0.034 0.000 0.631 188 A CB -0.543 18.388 19.000 -0.115 0.000 0.814 188 A HN 0.270 nan 8.150 nan 0.000 0.446 189 V N -1.183 118.728 119.914 -0.005 0.000 2.295 189 V HA -0.276 3.844 4.120 0.001 0.000 0.246 189 V C 2.384 178.530 176.094 0.087 0.000 1.049 189 V CA 2.143 64.469 62.300 0.043 0.000 1.024 189 V CB -1.039 30.805 31.823 0.034 0.000 0.648 189 V HN 0.759 nan 8.190 nan 0.000 0.447 190 Y N 1.498 121.810 120.300 0.019 0.000 2.145 190 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 190 Y C 2.553 178.462 175.900 0.016 0.000 1.145 190 Y CA 1.934 60.051 58.100 0.028 0.000 1.148 190 Y CB -0.399 38.084 38.460 0.038 0.000 0.981 190 Y HN 0.257 nan 8.280 nan 0.000 0.507 191 E N -0.245 119.742 120.200 -0.356 0.000 2.118 191 E HA -0.220 4.131 4.350 0.001 0.000 0.195 191 E C 2.495 178.940 176.600 -0.259 0.000 0.992 191 E CA 1.420 57.570 56.400 -0.417 0.000 0.804 191 E CB -0.956 28.644 29.700 -0.167 0.000 0.741 191 E HN 0.560 nan 8.360 nan 0.000 0.458 192 C N 0.625 119.842 119.300 -0.139 0.000 2.436 192 C HA -0.086 4.375 4.460 0.001 0.000 0.277 192 C C 2.900 177.835 174.990 -0.092 0.000 1.241 192 C CA 0.428 59.395 59.018 -0.085 0.000 1.721 192 C CB -1.142 26.579 27.740 -0.032 0.000 2.043 192 C HN 0.363 nan 8.230 nan 0.000 0.472 193 L N 1.178 122.357 121.223 -0.073 0.000 2.083 193 L HA -0.148 4.193 4.340 0.001 0.000 0.209 193 L C 2.884 179.700 176.870 -0.089 0.000 1.083 193 L CA 1.719 56.530 54.840 -0.048 0.000 0.752 193 L CB -0.736 41.336 42.059 0.022 0.000 0.899 193 L HN 0.478 nan 8.230 nan 0.000 0.433 194 R N 0.460 120.855 120.500 -0.176 0.000 2.237 194 R HA -0.069 4.272 4.340 0.001 0.000 0.219 194 R C 1.824 178.042 176.300 -0.137 0.000 1.080 194 R CA 1.295 57.289 56.100 -0.178 0.000 0.995 194 R CB -0.603 29.482 30.300 -0.358 0.000 0.875 194 R HN 0.269 nan 8.270 nan 0.000 0.462 195 G N -0.600 108.117 108.800 -0.139 0.000 2.939 195 G HA2 0.262 4.222 3.960 0.001 0.000 0.210 195 G HA3 0.262 4.222 3.960 0.001 0.000 0.210 195 G C 0.867 175.716 174.900 -0.086 0.000 1.160 195 G CA 0.253 45.286 45.100 -0.111 0.000 0.770 195 G HN 0.569 nan 8.290 nan 0.000 0.543 196 G N -0.670 108.082 108.800 -0.079 0.000 2.273 196 G HA2 -0.163 3.797 3.960 0.001 0.000 0.162 196 G HA3 -0.163 3.797 3.960 0.001 0.000 0.162 196 G C 0.242 175.099 174.900 -0.073 0.000 1.006 196 G CA -0.409 44.650 45.100 -0.069 0.000 0.704 196 G HN 0.311 nan 8.290 nan 0.000 0.487 197 L N 1.449 122.631 121.223 -0.069 0.000 2.426 197 L HA 0.312 4.652 4.340 0.001 0.000 0.271 197 L C 1.155 177.957 176.870 -0.113 0.000 1.169 197 L CA -0.523 54.281 54.840 -0.060 0.000 0.836 197 L CB 0.566 42.612 42.059 -0.022 0.000 1.112 197 L HN 0.036 nan 8.230 nan 0.000 0.465 198 D N 1.712 121.994 120.400 -0.195 0.000 2.194 198 D HA 0.010 4.651 4.640 0.001 0.000 0.204 198 D C -0.109 175.885 176.300 -0.510 0.000 0.964 198 D CA 1.537 55.269 54.000 -0.447 0.000 0.846 198 D CB 0.267 40.636 40.800 -0.718 0.000 0.962 198 D HN 0.146 nan 8.370 nan 0.000 0.490 199 F N -0.124 119.814 119.950 -0.020 0.000 2.599 199 F HA 0.298 4.825 4.527 0.001 0.000 0.311 199 F C 0.612 176.293 175.800 -0.198 0.000 1.076 199 F CA -1.071 56.865 58.000 -0.107 0.000 0.937 199 F CB 1.798 40.708 39.000 -0.151 0.000 1.282 199 F HN -0.338 nan 8.300 nan 0.000 0.460 203 D N 1.215 121.750 120.400 0.226 0.000 2.400 203 D HA -0.026 4.615 4.640 0.001 0.000 0.238 203 D C 1.564 177.859 176.300 -0.008 0.000 1.157 203 D CA 0.077 54.139 54.000 0.103 0.000 0.889 203 D CB 1.052 41.928 40.800 0.126 0.000 1.199 203 D HN 0.413 nan 8.370 nan 0.000 0.436 204 E N 2.809 122.886 120.200 -0.205 0.000 2.147 204 E HA -0.296 4.054 4.350 0.001 0.000 0.199 204 E C 0.747 177.241 176.600 -0.177 0.000 1.005 204 E CA 1.461 57.614 56.400 -0.412 0.000 0.810 204 E CB -0.446 28.608 29.700 -1.077 0.000 0.736 204 E HN 0.531 nan 8.360 nan 0.000 0.460 205 N N 0.944 119.595 118.700 -0.082 0.000 2.336 205 N HA 0.000 4.740 4.740 0.001 0.000 0.189 205 N C 0.117 175.663 175.510 0.061 0.000 1.113 205 N CA -0.012 53.032 53.050 -0.011 0.000 0.858 205 N CB 0.048 38.540 38.487 0.007 0.000 0.970 205 N HN -0.024 nan 8.380 nan 0.000 0.471 206 V N 2.008 121.972 119.914 0.084 0.000 2.381 206 V HA 0.144 4.264 4.120 0.001 0.000 0.257 206 V C 0.326 176.467 176.094 0.077 0.000 1.057 206 V CA -0.070 62.300 62.300 0.116 0.000 1.013 206 V CB -0.550 31.347 31.823 0.124 0.000 1.069 206 V HN 0.322 nan 8.190 nan 0.000 0.484 207 N N 2.635 121.365 118.700 0.050 0.000 3.039 207 N HA 0.243 4.984 4.740 0.001 0.000 0.188 207 N C -0.155 175.382 175.510 0.045 0.000 1.310 207 N CA -0.308 52.766 53.050 0.039 0.000 1.111 207 N CB 0.566 39.051 38.487 -0.003 0.000 1.311 207 N HN 0.502 nan 8.380 nan 0.000 0.490 208 S N 0.127 115.825 115.700 -0.003 0.000 2.614 208 S HA 0.466 4.936 4.470 0.001 0.000 0.275 208 S C -1.835 172.684 174.600 -0.133 0.000 1.161 208 S CA -0.413 57.784 58.200 -0.005 0.000 0.969 208 S CB 1.308 64.618 63.200 0.183 0.000 1.059 208 S HN 0.257 nan 8.310 nan 0.000 0.482 209 Q N 3.172 122.773 119.800 -0.330 0.000 2.511 209 Q HA 0.464 4.804 4.340 0.001 0.000 0.289 209 Q C -2.134 173.594 176.000 -0.453 0.000 1.021 209 Q CA -1.725 53.814 55.803 -0.440 0.000 0.785 209 Q CB 1.720 30.021 28.738 -0.728 0.000 1.472 209 Q HN 0.272 nan 8.270 nan 0.000 0.411 210 P HA -0.193 nan 4.420 nan 0.000 0.216 210 P C 0.607 177.848 177.300 -0.098 0.000 1.150 210 P CA 1.443 64.474 63.100 -0.114 0.000 0.843 210 P CB 0.029 31.733 31.700 0.007 0.000 0.787 211 F N -2.553 117.407 119.950 0.017 0.000 2.558 211 F HA 0.254 4.782 4.527 0.001 0.000 0.298 211 F C 1.000 176.812 175.800 0.020 0.000 1.119 211 F CA 0.173 58.186 58.000 0.021 0.000 1.451 211 F CB -0.579 38.439 39.000 0.029 0.000 1.091 211 F HN -0.181 nan 8.300 nan 0.000 0.563 212 M N 1.378 120.705 119.600 -0.455 0.000 2.331 212 M HA 0.331 4.811 4.480 0.001 0.000 0.228 212 M C -1.381 174.755 176.300 -0.274 0.000 0.986 212 M CA -0.537 54.633 55.300 -0.217 0.000 0.972 212 M CB 0.986 33.561 32.600 -0.042 0.000 2.359 212 M HN -0.198 nan 8.290 nan 0.000 0.459 213 R N 3.680 124.076 120.500 -0.172 0.000 2.539 213 R HA 0.214 4.554 4.340 0.001 0.000 0.275 213 R C 1.088 177.288 176.300 -0.167 0.000 1.077 213 R CA -0.113 55.879 56.100 -0.179 0.000 1.097 213 R CB 0.466 30.637 30.300 -0.215 0.000 1.018 213 R HN 0.944 nan 8.270 nan 0.000 0.483 214 W N 4.113 125.294 121.300 -0.199 0.000 2.355 214 W HA -0.139 4.521 4.660 0.000 0.000 0.309 214 W C 1.198 177.509 176.519 -0.347 0.000 1.206 214 W CA 0.662 57.853 57.345 -0.256 0.000 1.284 214 W CB -0.516 28.712 29.460 -0.387 0.000 1.145 214 W HN 0.556 nan 8.180 nan 0.000 0.502 215 R N 0.998 120.638 120.500 -1.433 0.000 2.092 215 R HA -0.142 4.198 4.340 0.001 0.000 0.231 215 R C 1.905 177.933 176.300 -0.454 0.000 1.119 215 R CA 2.035 57.375 56.100 -1.267 0.000 0.970 215 R CB -0.391 28.980 30.300 -1.549 0.000 0.864 215 R HN -0.013 nan 8.270 nan 0.000 0.440 216 D N -0.073 120.130 120.400 -0.330 0.000 2.123 216 D HA -0.220 4.420 4.640 0.001 0.000 0.196 216 D C 1.855 178.211 176.300 0.093 0.000 0.992 216 D CA 1.188 55.126 54.000 -0.104 0.000 0.833 216 D CB -0.199 40.599 40.800 -0.003 0.000 0.954 216 D HN 0.267 nan 8.370 nan 0.000 0.455 217 R N -0.242 120.343 120.500 0.141 0.000 2.070 217 R HA -0.148 4.192 4.340 0.001 0.000 0.233 217 R C 2.308 178.815 176.300 0.344 0.000 1.137 217 R CA 1.053 57.313 56.100 0.266 0.000 0.945 217 R CB -0.411 30.008 30.300 0.199 0.000 0.845 217 R HN 0.008 nan 8.270 nan 0.000 0.430 218 F N 0.930 120.921 119.950 0.068 0.000 2.087 218 F HA -0.220 4.307 4.527 0.001 0.000 0.299 218 F C 2.143 177.956 175.800 0.022 0.000 1.100 218 F CA 1.121 59.177 58.000 0.093 0.000 1.226 218 F CB -0.836 38.265 39.000 0.168 0.000 0.983 218 F HN 0.070 nan 8.300 nan 0.000 0.479 219 L N -1.547 119.743 121.223 0.111 0.000 2.027 219 L HA -0.181 4.159 4.340 0.001 0.000 0.206 219 L C 2.311 179.115 176.870 -0.111 0.000 1.074 219 L CA 1.541 56.331 54.840 -0.083 0.000 0.745 219 L CB -1.094 40.796 42.059 -0.282 0.000 0.898 219 L HN -0.042 nan 8.230 nan 0.000 0.433 220 F N -1.423 118.557 119.950 0.051 0.000 2.186 220 F HA -0.164 4.364 4.527 0.001 0.000 0.299 220 F C 2.420 178.244 175.800 0.040 0.000 1.090 220 F CA 1.001 59.027 58.000 0.043 0.000 1.307 220 F CB -1.004 38.031 39.000 0.058 0.000 1.019 220 F HN -0.185 nan 8.300 nan 0.000 0.489 221 V N -0.209 119.821 119.914 0.194 0.000 2.343 221 V HA -0.295 3.825 4.120 0.001 0.000 0.247 221 V C 2.580 178.710 176.094 0.060 0.000 1.051 221 V CA 1.709 64.037 62.300 0.045 0.000 1.036 221 V CB -1.285 30.449 31.823 -0.148 0.000 0.654 221 V HN 0.344 nan 8.190 nan 0.000 0.451 222 A N -0.459 122.403 122.820 0.069 0.000 1.908 222 A HA -0.215 4.105 4.320 0.001 0.000 0.218 222 A C 2.180 179.825 177.584 0.101 0.000 1.181 222 A CA 1.696 53.781 52.037 0.080 0.000 0.627 222 A CB -0.426 18.610 19.000 0.060 0.000 0.818 222 A HN 0.530 nan 8.150 nan 0.000 0.445 223 E N 0.003 120.249 120.200 0.077 0.000 2.085 223 E HA -0.173 4.177 4.350 0.001 0.000 0.194 223 E C 2.348 179.033 176.600 0.141 0.000 0.994 223 E CA 1.315 57.765 56.400 0.084 0.000 0.801 223 E CB -0.634 29.109 29.700 0.073 0.000 0.743 223 E HN 0.597 nan 8.360 nan 0.000 0.453 224 A N 1.256 124.166 122.820 0.149 0.000 1.898 224 A HA -0.135 4.186 4.320 0.001 0.000 0.216 224 A C 2.363 180.074 177.584 0.211 0.000 1.181 224 A CA 1.059 53.203 52.037 0.178 0.000 0.620 224 A CB -0.668 18.446 19.000 0.190 0.000 0.819 224 A HN 0.160 nan 8.150 nan 0.000 0.442 225 I N -1.935 118.743 120.570 0.179 0.000 2.118 225 I HA -0.318 3.853 4.170 0.001 0.000 0.241 225 I C 2.501 178.724 176.117 0.177 0.000 1.070 225 I CA 2.138 63.542 61.300 0.173 0.000 1.327 225 I CB -0.473 37.626 38.000 0.165 0.000 1.034 225 I HN 0.568 nan 8.210 nan 0.000 0.405 226 Y N 1.666 122.007 120.300 0.068 0.000 2.145 226 Y HA -0.303 4.247 4.550 0.001 0.000 0.286 226 Y C 2.676 178.605 175.900 0.048 0.000 1.145 226 Y CA 1.932 60.061 58.100 0.049 0.000 1.148 226 Y CB -0.146 38.332 38.460 0.030 0.000 0.981 226 Y HN -0.029 nan 8.280 nan 0.000 0.507 227 K N 0.072 120.606 120.400 0.223 0.000 2.026 227 K HA -0.186 4.134 4.320 0.001 0.000 0.208 227 K C 2.222 178.902 176.600 0.133 0.000 1.048 227 K CA 1.281 57.628 56.287 0.100 0.000 0.929 227 K CB -0.419 32.030 32.500 -0.085 0.000 0.713 227 K HN 0.406 nan 8.250 nan 0.000 0.439 228 A N 0.984 123.953 122.820 0.248 0.000 1.930 228 A HA -0.215 4.106 4.320 0.001 0.000 0.217 228 A C 2.065 179.687 177.584 0.063 0.000 1.175 228 A CA 1.581 53.752 52.037 0.224 0.000 0.627 228 A CB -0.570 18.545 19.000 0.192 0.000 0.815 228 A HN 0.555 nan 8.150 nan 0.000 0.443 229 Q N -0.469 119.334 119.800 0.005 0.000 2.084 229 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 229 Q C 2.139 178.077 176.000 -0.104 0.000 0.978 229 Q CA 1.722 57.489 55.803 -0.060 0.000 0.844 229 Q CB -0.344 28.343 28.738 -0.085 0.000 0.898 229 Q HN 0.602 nan 8.270 nan 0.000 0.426 230 A N 0.588 123.302 122.820 -0.175 0.000 1.930 230 A HA -0.216 4.104 4.320 0.001 0.000 0.217 230 A C 1.895 179.441 177.584 -0.062 0.000 1.175 230 A CA 1.538 53.470 52.037 -0.174 0.000 0.627 230 A CB -0.622 18.212 19.000 -0.277 0.000 0.815 230 A HN 0.619 nan 8.150 nan 0.000 0.443 231 E N -0.280 119.917 120.200 -0.006 0.000 2.072 231 E HA -0.165 4.186 4.350 0.001 0.000 0.191 231 E C 1.978 178.584 176.600 0.011 0.000 0.985 231 E CA 1.787 58.207 56.400 0.033 0.000 0.801 231 E CB -0.082 29.686 29.700 0.113 0.000 0.750 231 E HN 0.716 nan 8.360 nan 0.000 0.452 232 T N -3.697 110.856 114.554 -0.001 0.000 3.051 232 T HA 0.215 4.565 4.350 0.001 0.000 0.255 232 T C 1.537 176.224 174.700 -0.022 0.000 1.085 232 T CA 0.603 62.695 62.100 -0.014 0.000 1.109 232 T CB 0.359 69.213 68.868 -0.023 0.000 0.921 232 T HN 0.326 nan 8.240 nan 0.000 0.488 233 G N 1.277 110.058 108.800 -0.031 0.000 2.153 233 G HA2 -0.222 3.738 3.960 0.001 0.000 0.252 233 G HA3 -0.222 3.738 3.960 0.001 0.000 0.252 233 G C -0.288 174.591 174.900 -0.035 0.000 0.994 233 G CA 0.301 45.381 45.100 -0.033 0.000 0.698 233 G HN 0.680 nan 8.290 nan 0.000 0.521 234 E N -0.788 119.386 120.200 -0.043 0.000 2.256 234 E HA 0.519 4.870 4.350 0.001 0.000 0.267 234 E C 0.079 176.642 176.600 -0.061 0.000 0.892 234 E CA -1.131 55.237 56.400 -0.053 0.000 0.775 234 E CB 2.574 32.236 29.700 -0.062 0.000 1.207 234 E HN 0.052 nan 8.360 nan 0.000 0.420 235 V N 3.653 123.526 119.914 -0.068 0.000 2.540 235 V HA 0.007 4.128 4.120 0.001 0.000 0.297 235 V C 0.227 176.270 176.094 -0.084 0.000 1.024 235 V CA 0.453 62.717 62.300 -0.061 0.000 1.105 235 V CB 0.023 31.811 31.823 -0.058 0.000 0.938 235 V HN 0.493 nan 8.190 nan 0.000 0.482 236 K N 3.114 123.494 120.400 -0.033 0.000 2.340 236 K HA 0.849 5.169 4.320 0.001 0.000 0.244 236 K C 0.066 176.725 176.600 0.099 0.000 0.973 236 K CA -0.408 55.870 56.287 -0.015 0.000 0.828 236 K CB 2.371 34.886 32.500 0.024 0.000 1.226 236 K HN 0.832 nan 8.250 nan 0.000 0.437 237 G N -0.012 108.913 108.800 0.209 0.000 2.684 237 G HA2 0.422 4.382 3.960 0.001 0.000 0.290 237 G HA3 0.422 4.382 3.960 0.001 0.000 0.290 237 G C -1.917 173.230 174.900 0.410 0.000 1.425 237 G CA -0.257 45.075 45.100 0.387 0.000 0.822 237 G HN 0.553 nan 8.290 nan 0.000 0.482 238 H N -0.057 119.132 119.070 0.199 0.000 2.966 238 H HA 0.324 4.880 4.556 0.001 0.000 0.347 238 H C -1.359 174.009 175.328 0.067 0.000 1.048 238 H CA -0.587 55.492 56.048 0.051 0.000 1.295 238 H CB 1.449 31.244 29.762 0.055 0.000 1.744 238 H HN 0.385 nan 8.280 nan 0.000 0.513 239 Y N 5.439 125.514 120.300 -0.375 0.000 2.624 239 Y HA 0.178 4.728 4.550 0.001 0.000 0.354 239 Y C 0.693 176.508 175.900 -0.142 0.000 1.051 239 Y CA -0.764 57.181 58.100 -0.259 0.000 1.377 239 Y CB -0.480 37.774 38.460 -0.343 0.000 1.168 239 Y HN 0.305 nan 8.280 nan 0.000 0.525 240 L N 3.683 124.954 121.223 0.079 0.000 2.360 240 L HA 0.163 4.503 4.340 0.001 0.000 0.276 240 L C 0.632 177.510 176.870 0.013 0.000 1.121 240 L CA 0.006 54.789 54.840 -0.095 0.000 0.845 240 L CB 0.444 42.059 42.059 -0.739 0.000 1.143 240 L HN 0.637 nan 8.230 nan 0.000 0.452 241 N N 1.792 120.587 118.700 0.159 0.000 2.420 241 N HA 0.198 4.938 4.740 0.001 0.000 0.262 241 N C 0.536 176.191 175.510 0.241 0.000 1.144 241 N CA -0.087 53.080 53.050 0.194 0.000 0.952 241 N CB 1.117 39.706 38.487 0.170 0.000 1.081 241 N HN 0.768 nan 8.380 nan 0.000 0.480 242 A N 2.647 125.566 122.820 0.165 0.000 2.267 242 A HA 0.075 4.396 4.320 0.001 0.000 0.213 242 A C 0.701 178.313 177.584 0.047 0.000 1.192 242 A CA 0.000 52.080 52.037 0.070 0.000 0.851 242 A CB 0.038 19.042 19.000 0.007 0.000 0.881 242 A HN 0.596 nan 8.150 nan 0.000 0.494 243 T N 1.875 116.520 114.554 0.151 0.000 2.891 243 T HA 0.406 4.756 4.350 0.001 0.000 0.296 243 T C 0.211 174.913 174.700 0.004 0.000 1.025 243 T CA 1.008 63.188 62.100 0.132 0.000 1.149 243 T CB 0.404 69.290 68.868 0.029 0.000 1.007 243 T HN 0.772 nan 8.240 nan 0.000 0.528 244 A N 2.529 125.344 122.820 -0.008 0.000 2.588 244 A HA 0.794 5.114 4.320 0.001 0.000 0.290 244 A C 1.259 178.814 177.584 -0.047 0.000 1.136 244 A CA -0.296 51.696 52.037 -0.074 0.000 0.681 244 A CB 0.659 19.565 19.000 -0.157 0.000 1.282 244 A HN 0.755 nan 8.150 nan 0.000 0.421 245 G N -0.736 108.029 108.800 -0.058 0.000 2.484 245 G HA2 0.351 4.312 3.960 0.001 0.000 0.218 245 G HA3 0.351 4.312 3.960 0.001 0.000 0.218 245 G C 0.661 175.538 174.900 -0.038 0.000 1.130 245 G CA 1.772 46.847 45.100 -0.041 0.000 0.784 245 G HN 1.645 nan 8.290 nan 0.000 0.543 246 T N -4.429 110.093 114.554 -0.052 0.000 2.896 246 T HA 0.286 4.636 4.350 0.001 0.000 0.297 246 T C 0.865 175.525 174.700 -0.066 0.000 1.108 246 T CA -0.256 61.815 62.100 -0.049 0.000 1.004 246 T CB 1.356 70.196 68.868 -0.047 0.000 1.159 246 T HN -0.092 nan 8.240 nan 0.000 0.499 247 C N 0.679 119.944 119.300 -0.059 0.000 2.413 247 C HA -0.028 4.433 4.460 0.001 0.000 0.277 247 C C 2.607 177.533 174.990 -0.106 0.000 1.265 247 C CA 1.008 59.979 59.018 -0.079 0.000 1.752 247 C CB -1.343 26.362 27.740 -0.058 0.000 1.998 247 C HN 1.016 nan 8.230 nan 0.000 0.489 248 E N 0.678 120.825 120.200 -0.089 0.000 2.106 248 E HA -0.135 4.216 4.350 0.001 0.000 0.192 248 E C 2.247 178.768 176.600 -0.132 0.000 0.984 248 E CA 0.853 57.196 56.400 -0.095 0.000 0.806 248 E CB -0.244 29.418 29.700 -0.063 0.000 0.750 248 E HN 0.499 nan 8.360 nan 0.000 0.458 249 E N 0.180 120.295 120.200 -0.141 0.000 2.072 249 E HA -0.134 4.217 4.350 0.001 0.000 0.191 249 E C 1.974 178.390 176.600 -0.308 0.000 0.985 249 E CA 0.684 56.957 56.400 -0.211 0.000 0.801 249 E CB -0.255 29.333 29.700 -0.186 0.000 0.750 249 E HN 0.306 nan 8.360 nan 0.000 0.452 250 M N -0.238 119.220 119.600 -0.238 0.000 2.080 250 M HA -0.211 4.269 4.480 0.001 0.000 0.260 250 M C 1.918 178.042 176.300 -0.294 0.000 1.068 250 M CA 1.447 56.599 55.300 -0.246 0.000 1.109 250 M CB -0.029 32.459 32.600 -0.188 0.000 1.342 250 M HN 0.043 nan 8.290 nan 0.000 0.405 251 M N 0.004 119.437 119.600 -0.278 0.000 2.159 251 M HA -0.187 4.293 4.480 0.001 0.000 0.263 251 M C 2.010 178.114 176.300 -0.327 0.000 1.063 251 M CA 1.692 56.786 55.300 -0.342 0.000 1.110 251 M CB -1.258 31.179 32.600 -0.273 0.000 1.374 251 M HN 0.270 nan 8.290 nan 0.000 0.411 252 K N -0.050 120.189 120.400 -0.267 0.000 2.032 252 K HA -0.159 4.161 4.320 0.001 0.000 0.209 252 K C 2.134 178.557 176.600 -0.295 0.000 1.048 252 K CA 1.503 57.663 56.287 -0.212 0.000 0.927 252 K CB 0.016 32.411 32.500 -0.175 0.000 0.712 252 K HN 0.266 nan 8.250 nan 0.000 0.441 253 R N -0.334 119.819 120.500 -0.580 0.000 2.081 253 R HA -0.093 4.247 4.340 0.001 0.000 0.235 253 R C 2.367 178.652 176.300 -0.025 0.000 1.131 253 R CA 1.282 56.999 56.100 -0.639 0.000 0.960 253 R CB -0.346 29.482 30.300 -0.786 0.000 0.856 253 R HN 0.190 nan 8.270 nan 0.000 0.436 254 A N 1.220 123.963 122.820 -0.128 0.000 1.902 254 A HA -0.043 4.277 4.320 0.001 0.000 0.217 254 A C 1.441 179.030 177.584 0.010 0.000 1.181 254 A CA 0.823 52.819 52.037 -0.069 0.000 0.623 254 A CB -0.512 18.304 19.000 -0.308 0.000 0.818 254 A HN 0.059 nan 8.150 nan 0.000 0.443 258 K N 0.814 121.339 120.400 0.209 0.000 2.032 258 K HA -0.224 4.097 4.320 0.001 0.000 0.209 258 K C 1.780 178.465 176.600 0.141 0.000 1.048 258 K CA 2.075 58.469 56.287 0.179 0.000 0.927 258 K CB -0.148 32.495 32.500 0.238 0.000 0.712 258 K HN 0.585 nan 8.250 nan 0.000 0.441 259 E N 0.639 120.928 120.200 0.148 0.000 2.085 259 E HA -0.192 4.159 4.350 0.001 0.000 0.194 259 E C 2.042 178.700 176.600 0.096 0.000 0.994 259 E CA 1.211 57.678 56.400 0.112 0.000 0.801 259 E CB -0.112 29.653 29.700 0.109 0.000 0.743 259 E HN 0.374 nan 8.360 nan 0.000 0.453 260 L N -0.492 120.802 121.223 0.117 0.000 2.465 260 L HA 0.060 4.401 4.340 0.001 0.000 0.224 260 L C 1.678 178.600 176.870 0.086 0.000 1.145 260 L CA 0.572 55.469 54.840 0.095 0.000 0.834 260 L CB -0.226 41.904 42.059 0.118 0.000 0.944 260 L HN 0.506 nan 8.230 nan 0.000 0.451 261 G N 0.460 109.315 108.800 0.092 0.000 2.143 261 G HA2 -0.267 3.693 3.960 0.001 0.000 0.248 261 G HA3 -0.267 3.693 3.960 0.001 0.000 0.248 261 G C 0.398 175.353 174.900 0.091 0.000 0.991 261 G CA 0.238 45.389 45.100 0.085 0.000 0.689 261 G HN 0.299 nan 8.290 nan 0.000 0.522 262 V N -1.401 118.570 119.914 0.095 0.000 2.637 262 V HA 0.603 4.723 4.120 0.001 0.000 0.296 262 V C 0.011 176.160 176.094 0.091 0.000 1.046 262 V CA -0.714 61.644 62.300 0.098 0.000 1.066 262 V CB 1.208 33.080 31.823 0.082 0.000 0.968 262 V HN 0.100 nan 8.190 nan 0.000 0.483 263 P HA 0.222 nan 4.420 nan 0.000 0.231 263 P C 0.164 177.497 177.300 0.055 0.000 1.168 263 P CA 0.699 63.845 63.100 0.078 0.000 0.779 263 P CB 0.461 32.225 31.700 0.106 0.000 0.844 264 I N -0.173 120.439 120.570 0.071 0.000 2.752 264 I HA 0.385 4.555 4.170 0.001 0.000 0.295 264 I C -1.102 175.028 176.117 0.022 0.000 1.219 264 I CA -1.661 59.642 61.300 0.005 0.000 1.030 264 I CB 2.388 40.355 38.000 -0.054 0.000 1.259 264 I HN -0.262 nan 8.210 nan 0.000 0.423 265 I N 4.316 124.875 120.570 -0.018 0.000 3.170 265 I HA 0.684 4.855 4.170 0.001 0.000 0.312 265 I C -0.853 175.265 176.117 0.001 0.000 1.085 265 I CA -0.985 60.323 61.300 0.013 0.000 0.999 265 I CB 2.167 40.191 38.000 0.039 0.000 1.233 265 I HN 0.705 nan 8.210 nan 0.000 0.467 266 M N 1.353 121.003 119.600 0.082 0.000 2.690 266 M HA 0.657 5.138 4.480 0.001 0.000 0.302 266 M C -1.452 174.964 176.300 0.194 0.000 1.234 266 M CA -0.583 54.803 55.300 0.142 0.000 0.853 266 M CB 2.225 34.982 32.600 0.261 0.000 1.748 266 M HN 0.783 nan 8.290 nan 0.000 0.469 267 H N -0.412 118.696 119.070 0.064 0.000 2.974 267 H HA 0.444 5.001 4.556 0.001 0.000 0.366 267 H C -2.055 173.320 175.328 0.079 0.000 1.155 267 H CA -0.583 55.491 56.048 0.043 0.000 1.186 267 H CB 1.772 31.542 29.762 0.014 0.000 1.799 267 H HN 0.762 nan 8.280 nan 0.000 0.541 268 D N 4.945 125.067 120.400 -0.462 0.000 2.441 268 D HA 0.015 4.656 4.640 0.001 0.000 0.221 268 D C 0.764 176.745 176.300 -0.531 0.000 1.156 268 D CA -0.216 53.593 54.000 -0.317 0.000 0.896 268 D CB -0.015 40.647 40.800 -0.230 0.000 1.028 268 D HN 0.622 nan 8.370 nan 0.000 0.509 269 Y N 1.106 121.138 120.300 -0.447 0.000 2.352 269 Y HA -0.041 4.509 4.550 0.001 0.000 0.292 269 Y C 1.328 176.944 175.900 -0.473 0.000 1.136 269 Y CA 0.835 58.687 58.100 -0.414 0.000 1.227 269 Y CB -0.459 37.851 38.460 -0.250 0.000 0.991 269 Y HN 0.225 nan 8.280 nan 0.000 0.545 270 L N 0.413 121.119 121.223 -0.862 0.000 2.162 270 L HA -0.042 4.299 4.340 0.001 0.000 0.205 270 L C 2.624 179.240 176.870 -0.424 0.000 1.086 270 L CA 1.454 55.819 54.840 -0.792 0.000 0.778 270 L CB -0.760 40.852 42.059 -0.745 0.000 0.928 270 L HN 0.407 nan 8.230 nan 0.000 0.446 271 T N -3.392 110.971 114.554 -0.319 0.000 2.942 271 T HA -0.006 4.344 4.350 0.001 0.000 0.265 271 T C 1.885 176.477 174.700 -0.181 0.000 1.062 271 T CA 0.816 62.791 62.100 -0.208 0.000 1.139 271 T CB -0.502 68.272 68.868 -0.157 0.000 0.883 271 T HN 0.320 nan 8.240 nan 0.000 0.468 272 G N 1.436 110.095 108.800 -0.236 0.000 2.394 272 G HA2 0.432 4.392 3.960 0.001 0.000 0.214 272 G HA3 0.432 4.392 3.960 0.001 0.000 0.214 272 G C 0.855 175.725 174.900 -0.050 0.000 1.176 272 G CA 0.242 45.283 45.100 -0.098 0.000 0.786 272 G HN 1.246 nan 8.290 nan 0.000 0.533 273 G N -2.019 106.694 108.800 -0.145 0.000 2.539 273 G HA2 0.001 3.961 3.960 0.001 0.000 0.686 273 G HA3 0.001 3.961 3.960 0.001 0.000 0.686 273 G C 0.103 174.955 174.900 -0.080 0.000 1.258 273 G CA -0.169 44.833 45.100 -0.165 0.000 0.846 273 G HN 0.086 nan 8.290 nan 0.000 0.647 274 F N 0.620 120.578 119.950 0.015 0.000 2.171 274 F HA -0.009 4.518 4.527 0.001 0.000 0.300 274 F C 3.093 178.917 175.800 0.040 0.000 1.090 274 F CA 2.333 60.349 58.000 0.027 0.000 1.293 274 F CB -0.531 38.429 39.000 -0.065 0.000 1.013 274 F HN 0.550 nan 8.300 nan 0.000 0.486 275 T N -0.302 114.373 114.554 0.202 0.000 2.737 275 T HA -0.154 4.197 4.350 0.001 0.000 0.265 275 T C 2.322 177.070 174.700 0.080 0.000 1.038 275 T CA 1.359 63.532 62.100 0.122 0.000 1.144 275 T CB -0.663 68.256 68.868 0.085 0.000 0.866 275 T HN 0.268 nan 8.240 nan 0.000 0.434 276 A N 2.065 124.926 122.820 0.069 0.000 1.902 276 A HA -0.150 4.171 4.320 0.001 0.000 0.217 276 A C 2.265 179.832 177.584 -0.028 0.000 1.181 276 A CA 1.647 53.692 52.037 0.014 0.000 0.623 276 A CB -0.803 18.223 19.000 0.043 0.000 0.818 276 A HN 0.536 nan 8.150 nan 0.000 0.443 277 N N -0.540 118.221 118.700 0.102 0.000 2.120 277 N HA -0.141 4.599 4.740 0.001 0.000 0.188 277 N C 1.621 177.164 175.510 0.055 0.000 1.024 277 N CA 2.023 55.134 53.050 0.103 0.000 0.852 277 N CB -0.175 38.491 38.487 0.298 0.000 1.003 277 N HN 0.435 nan 8.380 nan 0.000 0.424 278 T N 0.122 114.737 114.554 0.102 0.000 2.746 278 T HA -0.056 4.294 4.350 0.001 0.000 0.267 278 T C 2.122 176.840 174.700 0.029 0.000 1.039 278 T CA 1.244 63.391 62.100 0.078 0.000 1.142 278 T CB -0.312 68.617 68.868 0.102 0.000 0.866 278 T HN 0.205 nan 8.240 nan 0.000 0.444 279 S N 1.307 117.014 115.700 0.011 0.000 2.359 279 S HA -0.080 4.391 4.470 0.001 0.000 0.224 279 S C 1.943 176.542 174.600 -0.002 0.000 1.035 279 S CA 0.933 59.132 58.200 -0.002 0.000 1.018 279 S CB -0.528 62.657 63.200 -0.025 0.000 0.876 279 S HN 0.266 nan 8.310 nan 0.000 0.448 280 L N 1.685 122.869 121.223 -0.064 0.000 2.056 280 L HA 0.020 4.360 4.340 0.001 0.000 0.207 280 L C 2.360 179.240 176.870 0.017 0.000 1.078 280 L CA 1.812 56.610 54.840 -0.071 0.000 0.749 280 L CB -1.019 40.885 42.059 -0.258 0.000 0.901 280 L HN 0.249 nan 8.230 nan 0.000 0.433 281 A N -0.223 122.592 122.820 -0.009 0.000 1.908 281 A HA -0.218 4.102 4.320 0.001 0.000 0.218 281 A C 2.269 179.845 177.584 -0.014 0.000 1.181 281 A CA 2.211 54.240 52.037 -0.012 0.000 0.627 281 A CB -0.927 18.061 19.000 -0.019 0.000 0.818 281 A HN 0.506 nan 8.150 nan 0.000 0.445 282 I N -2.098 118.474 120.570 0.004 0.000 2.208 282 I HA -0.285 3.885 4.170 0.001 0.000 0.245 282 I C 2.467 178.587 176.117 0.005 0.000 1.097 282 I CA 1.877 63.174 61.300 -0.005 0.000 1.363 282 I CB -0.433 37.570 38.000 0.006 0.000 1.051 282 I HN 0.552 nan 8.210 nan 0.000 0.413 283 Y N 0.896 121.167 120.300 -0.047 0.000 2.165 283 Y HA -0.327 4.223 4.550 0.001 0.000 0.286 283 Y C 2.685 178.571 175.900 -0.023 0.000 1.155 283 Y CA 1.643 59.723 58.100 -0.034 0.000 1.164 283 Y CB -0.404 38.033 38.460 -0.039 0.000 0.978 283 Y HN 0.193 nan 8.280 nan 0.000 0.513 284 C N 0.080 119.402 119.300 0.037 0.000 2.446 284 C HA -0.108 4.353 4.460 0.001 0.000 0.277 284 C C 2.742 177.683 174.990 -0.082 0.000 1.275 284 C CA 1.322 60.343 59.018 0.005 0.000 1.727 284 C CB -1.166 26.612 27.740 0.063 0.000 2.010 284 C HN 0.581 nan 8.230 nan 0.000 0.486 285 R N 1.857 122.261 120.500 -0.160 0.000 2.091 285 R HA -0.113 4.228 4.340 0.001 0.000 0.238 285 R C 1.428 177.632 176.300 -0.159 0.000 1.136 285 R CA 2.043 58.004 56.100 -0.232 0.000 0.959 285 R CB -0.839 29.343 30.300 -0.196 0.000 0.856 285 R HN 0.435 nan 8.270 nan 0.000 0.437 286 D N -0.435 119.856 120.400 -0.181 0.000 2.312 286 D HA -0.040 4.601 4.640 0.001 0.000 0.211 286 D C 0.392 176.559 176.300 -0.222 0.000 0.964 286 D CA 0.836 54.725 54.000 -0.185 0.000 0.877 286 D CB 0.030 40.711 40.800 -0.198 0.000 0.924 286 D HN 0.359 nan 8.370 nan 0.000 0.515 287 N N -0.823 117.711 118.700 -0.277 0.000 2.160 287 N HA 0.122 4.863 4.740 0.001 0.000 0.226 287 N C 0.842 176.312 175.510 -0.066 0.000 1.256 287 N CA 0.356 53.264 53.050 -0.237 0.000 0.890 287 N CB 1.935 40.127 38.487 -0.493 0.000 1.116 287 N HN 0.066 nan 8.380 nan 0.000 0.517 288 G N 1.658 110.482 108.800 0.040 0.000 2.179 288 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 288 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 288 G C -0.063 174.895 174.900 0.096 0.000 1.010 288 G CA 0.066 45.259 45.100 0.155 0.000 0.736 288 G HN 0.264 nan 8.290 nan 0.000 0.513 289 L N 0.210 121.524 121.223 0.152 0.000 2.305 289 L HA 0.476 4.817 4.340 0.001 0.000 0.281 289 L C 1.207 178.152 176.870 0.126 0.000 1.085 289 L CA -0.852 54.048 54.840 0.099 0.000 0.813 289 L CB 0.986 43.116 42.059 0.118 0.000 1.157 289 L HN 0.084 nan 8.230 nan 0.000 0.436 290 L N 4.081 125.288 121.223 -0.027 0.000 2.417 290 L HA 0.215 4.556 4.340 0.001 0.000 0.268 290 L C -0.372 176.435 176.870 -0.105 0.000 1.158 290 L CA -0.264 54.534 54.840 -0.070 0.000 0.819 290 L CB 0.952 42.904 42.059 -0.179 0.000 1.112 290 L HN 0.385 nan 8.230 nan 0.000 0.458 291 L N 2.854 123.984 121.223 -0.155 0.000 2.377 291 L HA 0.336 4.677 4.340 0.001 0.000 0.270 291 L C -0.627 176.056 176.870 -0.313 0.000 0.991 291 L CA -0.267 54.472 54.840 -0.167 0.000 0.851 291 L CB 1.041 43.059 42.059 -0.068 0.000 1.218 291 L HN 0.476 nan 8.230 nan 0.000 0.420 292 H N 5.469 124.239 119.070 -0.500 0.000 2.620 292 H HA 0.546 5.103 4.556 0.001 0.000 0.313 292 H C -0.789 174.427 175.328 -0.186 0.000 1.075 292 H CA -0.496 55.215 56.048 -0.561 0.000 1.397 292 H CB 0.730 29.846 29.762 -1.077 0.000 1.446 292 H HN 0.508 nan 8.280 nan 0.000 0.493 293 I N 5.939 126.178 120.570 -0.553 0.000 2.321 293 I HA 0.097 4.267 4.170 0.001 0.000 0.291 293 I C 0.266 176.222 176.117 -0.269 0.000 0.998 293 I CA -0.355 60.768 61.300 -0.295 0.000 1.227 293 I CB 0.693 38.519 38.000 -0.290 0.000 1.368 293 I HN 0.727 nan 8.210 nan 0.000 0.466 294 H N 7.616 126.603 119.070 -0.138 0.000 2.502 294 H HA 0.273 4.829 4.556 0.001 0.000 0.327 294 H C 0.481 175.771 175.328 -0.064 0.000 1.099 294 H CA -0.342 55.582 56.048 -0.206 0.000 1.323 294 H CB 1.338 31.018 29.762 -0.136 0.000 1.450 294 H HN 0.576 nan 8.280 nan 0.000 0.502 295 R N 3.202 123.496 120.500 -0.345 0.000 2.568 295 R HA 0.383 4.724 4.340 0.001 0.000 0.288 295 R C 0.169 176.480 176.300 0.017 0.000 1.077 295 R CA -0.400 55.690 56.100 -0.016 0.000 1.102 295 R CB -0.041 30.230 30.300 -0.049 0.000 1.278 295 R HN 0.387 nan 8.270 nan 0.000 0.560 296 A N 1.573 124.503 122.820 0.184 0.000 2.608 296 A HA -0.017 4.304 4.320 0.001 0.000 0.239 296 A C 0.982 178.568 177.584 0.004 0.000 1.018 296 A CA 1.144 53.282 52.037 0.169 0.000 0.766 296 A CB -0.232 18.849 19.000 0.136 0.000 0.928 296 A HN 0.874 nan 8.150 nan 0.000 0.512 297 M N 0.180 119.769 119.600 -0.018 0.000 2.995 297 M HA -0.315 4.165 4.480 0.001 0.000 0.207 297 M C 1.072 177.307 176.300 -0.108 0.000 0.593 297 M CA 2.002 57.250 55.300 -0.087 0.000 0.791 297 M CB -2.002 30.530 32.600 -0.113 0.000 2.827 297 M HN 1.283 nan 8.290 nan 0.000 0.293 298 H N -0.706 118.299 119.070 -0.108 0.000 2.352 298 H HA 0.180 4.737 4.556 0.001 0.000 0.299 298 H C 1.741 177.039 175.328 -0.051 0.000 1.097 298 H CA 2.090 58.104 56.048 -0.057 0.000 1.311 298 H CB -0.587 29.182 29.762 0.013 0.000 1.377 298 H HN 0.506 nan 8.280 nan 0.000 0.504 299 A N 1.156 123.409 122.820 -0.945 0.000 2.067 299 A HA -0.034 4.286 4.320 0.001 0.000 0.219 299 A C 2.538 179.962 177.584 -0.267 0.000 1.158 299 A CA 1.155 52.813 52.037 -0.632 0.000 0.661 299 A CB -0.788 17.841 19.000 -0.617 0.000 0.801 299 A HN 0.365 nan 8.150 nan 0.000 0.452 300 V N -0.221 119.572 119.914 -0.201 0.000 2.469 300 V HA -0.266 3.855 4.120 0.001 0.000 0.251 300 V C 2.225 178.282 176.094 -0.061 0.000 1.064 300 V CA 2.222 64.459 62.300 -0.105 0.000 1.066 300 V CB -0.526 31.246 31.823 -0.086 0.000 0.667 300 V HN 0.618 nan 8.190 nan 0.000 0.461 301 I N 0.409 120.941 120.570 -0.062 0.000 2.927 301 I HA -0.009 4.161 4.170 0.001 0.000 0.268 301 I C 1.697 177.811 176.117 -0.004 0.000 1.153 301 I CA 1.049 62.336 61.300 -0.021 0.000 1.459 301 I CB -0.068 37.927 38.000 -0.008 0.000 1.149 301 I HN 0.454 nan 8.210 nan 0.000 0.443 302 D N -0.451 119.934 120.400 -0.024 0.000 2.433 302 D HA -0.029 4.612 4.640 0.001 0.000 0.211 302 D C 1.846 178.124 176.300 -0.036 0.000 1.114 302 D CA -0.029 53.963 54.000 -0.012 0.000 0.837 302 D CB 0.007 40.832 40.800 0.042 0.000 0.984 302 D HN -0.069 nan 8.370 nan 0.000 0.505 303 R N 0.271 120.744 120.500 -0.045 0.000 2.062 303 R HA 0.038 4.378 4.340 0.001 0.000 0.229 303 R C 0.458 176.773 176.300 0.025 0.000 1.128 303 R CA 1.140 57.221 56.100 -0.031 0.000 0.960 303 R CB -0.135 30.129 30.300 -0.061 0.000 0.855 303 R HN 0.063 nan 8.270 nan 0.000 0.432 304 Q N 0.432 120.262 119.800 0.049 0.000 2.261 304 Q HA 0.081 4.422 4.340 0.001 0.000 0.252 304 Q C 0.354 176.421 176.000 0.110 0.000 0.915 304 Q CA 0.022 55.873 55.803 0.079 0.000 0.915 304 Q CB 1.334 30.125 28.738 0.089 0.000 1.204 304 Q HN 0.226 nan 8.270 nan 0.000 0.421 305 R N 2.151 122.716 120.500 0.109 0.000 2.120 305 R HA -0.148 4.193 4.340 0.001 0.000 0.234 305 R C 1.340 177.713 176.300 0.121 0.000 1.123 305 R CA 1.729 57.902 56.100 0.122 0.000 0.975 305 R CB 0.279 30.640 30.300 0.102 0.000 0.866 305 R HN 0.664 nan 8.270 nan 0.000 0.446 306 N N -1.213 117.562 118.700 0.126 0.000 2.392 306 N HA -0.100 4.640 4.740 0.001 0.000 0.177 306 N C -0.309 175.323 175.510 0.205 0.000 1.066 306 N CA 0.679 53.810 53.050 0.136 0.000 0.895 306 N CB 0.122 38.680 38.487 0.118 0.000 0.988 306 N HN 0.258 nan 8.380 nan 0.000 0.457 307 H N -1.403 117.734 119.070 0.112 0.000 3.029 307 H HA 0.570 5.126 4.556 0.001 0.000 0.358 307 H C 0.086 175.514 175.328 0.167 0.000 1.129 307 H CA 0.376 56.521 56.048 0.162 0.000 1.230 307 H CB 1.476 31.320 29.762 0.137 0.000 1.827 307 H HN 0.323 nan 8.280 nan 0.000 0.530 308 G N 2.555 111.302 108.800 -0.089 0.000 2.250 308 G HA2 -0.013 3.948 3.960 0.001 0.000 0.196 308 G HA3 -0.013 3.948 3.960 0.001 0.000 0.196 308 G C -1.536 173.364 174.900 0.001 0.000 1.308 308 G CA -0.302 44.775 45.100 -0.038 0.000 1.207 308 G HN 0.645 nan 8.290 nan 0.000 0.505 309 I N 0.988 121.546 120.570 -0.019 0.000 2.499 309 I HA 0.331 4.501 4.170 0.001 0.000 0.288 309 I C 0.202 176.354 176.117 0.059 0.000 1.048 309 I CA -0.871 60.428 61.300 -0.001 0.000 1.062 309 I CB 1.979 39.930 38.000 -0.081 0.000 1.238 309 I HN 0.667 nan 8.210 nan 0.000 0.426 310 H N 4.790 123.874 119.070 0.024 0.000 2.871 310 H HA -0.029 4.527 4.556 0.001 0.000 0.355 310 H C 0.491 175.875 175.328 0.094 0.000 1.092 310 H CA 0.790 56.886 56.048 0.080 0.000 1.420 310 H CB 0.990 30.795 29.762 0.071 0.000 1.400 310 H HN 0.649 nan 8.280 nan 0.000 0.604 311 F N 5.207 124.888 119.950 -0.448 0.000 2.202 311 F HA -0.222 4.306 4.527 0.001 0.000 0.301 311 F C 2.626 178.351 175.800 -0.127 0.000 1.082 311 F CA 1.770 59.606 58.000 -0.272 0.000 1.313 311 F CB -0.124 38.579 39.000 -0.495 0.000 1.024 311 F HN 0.679 nan 8.300 nan 0.000 0.495 312 R N -0.299 120.265 120.500 0.107 0.000 2.127 312 R HA -0.124 4.216 4.340 0.001 0.000 0.238 312 R C 1.776 178.048 176.300 -0.047 0.000 1.134 312 R CA 1.950 58.073 56.100 0.039 0.000 0.975 312 R CB -1.391 29.115 30.300 0.343 0.000 0.865 312 R HN 0.302 nan 8.270 nan 0.000 0.447 313 V N 1.948 121.868 119.914 0.010 0.000 2.379 313 V HA -0.153 3.968 4.120 0.001 0.000 0.245 313 V C 2.509 178.642 176.094 0.065 0.000 1.044 313 V CA 1.442 63.761 62.300 0.032 0.000 1.036 313 V CB -0.395 31.434 31.823 0.009 0.000 0.664 313 V HN 0.273 nan 8.190 nan 0.000 0.453 314 L N 0.280 121.502 121.223 -0.002 0.000 2.127 314 L HA -0.177 4.164 4.340 0.001 0.000 0.211 314 L C 2.671 179.456 176.870 -0.140 0.000 1.089 314 L CA 1.583 56.470 54.840 0.078 0.000 0.757 314 L CB -0.827 41.269 42.059 0.062 0.000 0.899 314 L HN 0.380 nan 8.230 nan 0.000 0.434 315 A N 0.044 122.509 122.820 -0.592 0.000 1.897 315 A HA -0.144 4.176 4.320 0.001 0.000 0.215 315 A C 2.350 179.821 177.584 -0.188 0.000 1.181 315 A CA 1.147 52.863 52.037 -0.535 0.000 0.620 315 A CB -0.229 18.339 19.000 -0.721 0.000 0.821 315 A HN 0.265 nan 8.150 nan 0.000 0.443 316 K N -0.106 120.275 120.400 -0.032 0.000 2.063 316 K HA -0.110 4.210 4.320 0.001 0.000 0.208 316 K C 2.303 178.947 176.600 0.074 0.000 1.048 316 K CA 1.184 57.576 56.287 0.176 0.000 0.928 316 K CB -0.340 32.306 32.500 0.242 0.000 0.713 316 K HN 0.435 nan 8.250 nan 0.000 0.442 317 A N 1.960 124.797 122.820 0.029 0.000 1.902 317 A HA -0.152 4.168 4.320 0.001 0.000 0.217 317 A C 2.066 179.610 177.584 -0.066 0.000 1.181 317 A CA 1.051 53.031 52.037 -0.094 0.000 0.623 317 A CB -0.567 18.347 19.000 -0.143 0.000 0.818 317 A HN 0.249 nan 8.150 nan 0.000 0.443 318 L N -0.333 120.881 121.223 -0.015 0.000 2.083 318 L HA -0.139 4.201 4.340 0.001 0.000 0.209 318 L C 2.468 179.204 176.870 -0.224 0.000 1.083 318 L CA 2.356 57.072 54.840 -0.207 0.000 0.752 318 L CB -0.846 40.819 42.059 -0.657 0.000 0.899 318 L HN 0.552 nan 8.230 nan 0.000 0.433 319 R N -0.451 119.903 120.500 -0.242 0.000 2.091 319 R HA -0.193 4.148 4.340 0.001 0.000 0.238 319 R C 2.345 178.487 176.300 -0.263 0.000 1.136 319 R CA 1.948 57.853 56.100 -0.325 0.000 0.959 319 R CB -0.144 29.810 30.300 -0.577 0.000 0.856 319 R HN 0.360 nan 8.270 nan 0.000 0.437 320 M N -0.798 118.659 119.600 -0.239 0.000 2.099 320 M HA -0.127 4.354 4.480 0.001 0.000 0.262 320 M C 2.525 178.738 176.300 -0.143 0.000 1.067 320 M CA 1.809 56.889 55.300 -0.368 0.000 1.124 320 M CB -0.279 31.823 32.600 -0.830 0.000 1.353 320 M HN 0.155 nan 8.290 nan 0.000 0.410 321 S N -0.307 115.349 115.700 -0.073 0.000 2.368 321 S HA 0.067 4.537 4.470 0.001 0.000 0.225 321 S C 0.861 175.486 174.600 0.043 0.000 1.030 321 S CA 1.311 59.559 58.200 0.081 0.000 0.999 321 S CB -0.359 62.970 63.200 0.216 0.000 0.844 321 S HN 0.669 nan 8.310 nan 0.000 0.459 322 G N -1.516 107.259 108.800 -0.042 0.000 3.088 322 G HA2 0.426 4.386 3.960 0.001 0.000 0.620 322 G HA3 0.426 4.386 3.960 0.001 0.000 0.620 322 G C -0.358 174.476 174.900 -0.110 0.000 1.375 322 G CA -0.443 44.613 45.100 -0.073 0.000 1.016 322 G HN 1.002 nan 8.290 nan 0.000 0.590 323 G N 0.563 109.276 108.800 -0.144 0.000 2.702 323 G HA2 0.598 4.558 3.960 0.001 0.000 0.296 323 G HA3 0.598 4.558 3.960 0.001 0.000 0.296 323 G C -0.105 174.716 174.900 -0.131 0.000 1.463 323 G CA 0.117 45.125 45.100 -0.154 0.000 0.890 323 G HN 0.326 nan 8.290 nan 0.000 0.534 324 D N -0.304 120.026 120.400 -0.118 0.000 2.213 324 D HA 0.073 4.713 4.640 0.001 0.000 0.205 324 D C 0.447 176.790 176.300 0.072 0.000 0.961 324 D CA 1.136 55.107 54.000 -0.047 0.000 0.853 324 D CB 0.268 41.026 40.800 -0.070 0.000 0.967 324 D HN 0.562 nan 8.370 nan 0.000 0.496 325 H N -0.971 117.971 119.070 -0.213 0.000 2.747 325 H HA 0.560 5.116 4.556 0.001 0.000 0.371 325 H C -1.121 174.014 175.328 -0.322 0.000 1.161 325 H CA -1.087 54.809 56.048 -0.254 0.000 1.167 325 H CB 2.718 32.294 29.762 -0.310 0.000 1.732 325 H HN -0.134 nan 8.280 nan 0.000 0.544 326 L N 1.602 122.751 121.223 -0.123 0.000 2.526 326 L HA 0.210 4.550 4.340 0.001 0.000 0.263 326 L C -0.934 175.916 176.870 -0.034 0.000 0.943 326 L CA -0.368 54.398 54.840 -0.123 0.000 0.859 326 L CB 1.582 43.575 42.059 -0.111 0.000 1.313 326 L HN 0.714 nan 8.230 nan 0.000 0.406 327 H N 2.617 121.567 119.070 -0.200 0.000 2.928 327 H HA 0.172 4.728 4.556 0.001 0.000 0.338 327 H C 0.286 175.527 175.328 -0.145 0.000 1.047 327 H CA 0.865 56.797 56.048 -0.194 0.000 1.435 327 H CB 0.994 30.574 29.762 -0.303 0.000 1.428 327 H HN 0.776 nan 8.280 nan 0.000 0.590 328 S N 1.717 117.413 115.700 -0.006 0.000 2.632 328 S HA 0.302 4.772 4.470 0.001 0.000 0.237 328 S C 0.974 175.696 174.600 0.203 0.000 1.037 328 S CA 0.054 58.389 58.200 0.225 0.000 1.009 328 S CB 1.136 64.538 63.200 0.337 0.000 0.974 328 S HN 1.087 nan 8.310 nan 0.000 0.544 329 G N 1.336 110.134 108.800 -0.003 0.000 2.756 329 G HA2 -0.096 3.864 3.960 0.001 0.000 0.678 329 G HA3 -0.096 3.864 3.960 0.001 0.000 0.678 329 G C 0.277 175.225 174.900 0.080 0.000 1.349 329 G CA 0.174 45.288 45.100 0.023 0.000 0.847 329 G HN 1.004 nan 8.290 nan 0.000 0.548 330 T N -3.233 111.349 114.554 0.046 0.000 2.975 330 T HA 0.456 4.806 4.350 0.001 0.000 0.257 330 T C 1.838 176.604 174.700 0.110 0.000 1.003 330 T CA 1.327 63.468 62.100 0.069 0.000 0.932 330 T CB 0.439 69.231 68.868 -0.126 0.000 1.087 330 T HN 2.291 nan 8.240 nan 0.000 0.512 331 V N 0.848 120.799 119.914 0.063 0.000 0.481 331 V HA -0.340 3.781 4.120 0.001 0.000 0.092 331 V C 2.088 178.191 176.094 0.014 0.000 2.400 331 V CA 2.070 64.387 62.300 0.029 0.000 3.646 331 V CB -1.974 29.845 31.823 -0.006 0.000 0.927 331 V HN 0.724 nan 8.190 nan 0.000 0.973 332 V N -1.165 118.730 119.914 -0.032 0.000 3.650 332 V HA 0.660 4.781 4.120 0.001 0.000 0.271 332 V C 1.311 177.313 176.094 -0.153 0.000 1.281 332 V CA 1.338 63.607 62.300 -0.051 0.000 1.120 332 V CB -0.062 31.735 31.823 -0.043 0.000 0.856 332 V HN 0.918 nan 8.190 nan 0.000 0.443 333 G N 1.457 110.109 108.800 -0.247 0.000 2.531 333 G HA2 0.250 4.210 3.960 0.001 0.000 0.253 333 G HA3 0.250 4.210 3.960 0.001 0.000 0.253 333 G C 0.757 175.360 174.900 -0.494 0.000 1.439 333 G CA 0.073 44.939 45.100 -0.389 0.000 1.056 333 G HN 0.519 nan 8.290 nan 0.000 0.555 334 K N -1.250 118.645 120.400 -0.843 0.000 2.366 334 K HA 0.177 4.497 4.320 0.001 0.000 0.198 334 K C 0.160 176.562 176.600 -0.330 0.000 1.044 334 K CA 0.310 56.081 56.287 -0.861 0.000 0.973 334 K CB -0.187 31.782 32.500 -0.885 0.000 0.767 334 K HN 0.167 nan 8.250 nan 0.000 0.475 335 L N 1.650 122.734 121.223 -0.231 0.000 2.330 335 L HA 0.319 4.659 4.340 0.001 0.000 0.271 335 L C -0.083 176.749 176.870 -0.064 0.000 1.013 335 L CA -0.943 53.821 54.840 -0.128 0.000 0.816 335 L CB 1.784 43.784 42.059 -0.098 0.000 1.287 335 L HN 0.080 nan 8.230 nan 0.000 0.435 336 E N 0.567 120.746 120.200 -0.035 0.000 2.383 336 E HA 0.506 4.856 4.350 0.001 0.000 0.264 336 E C -0.386 176.242 176.600 0.046 0.000 1.050 336 E CA -0.075 56.334 56.400 0.015 0.000 0.896 336 E CB 0.823 30.530 29.700 0.012 0.000 0.982 336 E HN 0.749 nan 8.360 nan 0.000 0.424 337 G N 4.065 112.910 108.800 0.076 0.000 1.974 337 G HA2 -0.033 3.927 3.960 0.001 0.000 0.303 337 G HA3 -0.033 3.927 3.960 0.001 0.000 0.303 337 G C -1.009 173.947 174.900 0.093 0.000 2.080 337 G CA -0.738 44.434 45.100 0.120 0.000 0.896 337 G HN 0.473 nan 8.290 nan 0.000 0.514 338 E N 2.231 122.495 120.200 0.107 0.000 2.392 338 E HA 0.113 4.464 4.350 0.001 0.000 0.264 338 E C 1.491 178.099 176.600 0.013 0.000 1.024 338 E CA -0.501 55.941 56.400 0.069 0.000 0.903 338 E CB 0.958 30.710 29.700 0.087 0.000 0.963 338 E HN 0.577 nan 8.360 nan 0.000 0.432 339 R N 3.059 123.548 120.500 -0.018 0.000 2.097 339 R HA -0.201 4.139 4.340 0.001 0.000 0.236 339 R C 1.528 177.763 176.300 -0.108 0.000 1.135 339 R CA 1.917 57.970 56.100 -0.078 0.000 0.934 339 R CB 0.026 30.288 30.300 -0.063 0.000 0.846 339 R HN 0.518 nan 8.270 nan 0.000 0.431 340 E N 0.044 120.206 120.200 -0.063 0.000 2.072 340 E HA -0.121 4.229 4.350 0.001 0.000 0.191 340 E C 2.162 178.720 176.600 -0.070 0.000 0.985 340 E CA 1.020 57.380 56.400 -0.066 0.000 0.801 340 E CB -0.352 29.327 29.700 -0.035 0.000 0.750 340 E HN 0.216 nan 8.360 nan 0.000 0.452 341 V N 1.524 121.429 119.914 -0.014 0.000 2.282 341 V HA -0.277 3.844 4.120 0.001 0.000 0.249 341 V C 2.366 178.355 176.094 -0.174 0.000 1.057 341 V CA 2.305 64.641 62.300 0.061 0.000 1.032 341 V CB -0.878 31.093 31.823 0.246 0.000 0.645 341 V HN 0.299 nan 8.190 nan 0.000 0.447 342 T N 0.144 114.482 114.554 -0.361 0.000 2.737 342 T HA -0.087 4.263 4.350 0.001 0.000 0.265 342 T C 1.893 176.122 174.700 -0.786 0.000 1.038 342 T CA 1.421 62.971 62.100 -0.916 0.000 1.144 342 T CB -0.287 68.329 68.868 -0.421 0.000 0.866 342 T HN 0.288 nan 8.240 nan 0.000 0.434 343 L N 0.762 121.735 121.223 -0.416 0.000 2.042 343 L HA -0.056 4.284 4.340 0.001 0.000 0.210 343 L C 2.989 179.743 176.870 -0.194 0.000 1.076 343 L CA 1.371 56.041 54.840 -0.285 0.000 0.749 343 L CB -1.089 40.850 42.059 -0.200 0.000 0.893 343 L HN 0.368 nan 8.230 nan 0.000 0.432 344 G N 1.067 109.771 108.800 -0.161 0.000 2.459 344 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 344 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 344 G C 1.299 176.240 174.900 0.069 0.000 1.183 344 G CA 1.173 46.255 45.100 -0.030 0.000 0.776 344 G HN 0.493 nan 8.290 nan 0.000 0.552 345 F N 0.560 120.598 119.950 0.146 0.000 2.456 345 F HA 0.269 4.797 4.527 0.000 0.000 0.298 345 F C 2.196 178.088 175.800 0.154 0.000 1.104 345 F CA -0.002 58.102 58.000 0.173 0.000 1.435 345 F CB -0.860 38.290 39.000 0.251 0.000 1.078 345 F HN -0.005 nan 8.300 nan 0.000 0.546 346 V N 1.453 121.435 119.914 0.112 0.000 2.295 346 V HA -0.276 3.845 4.120 0.001 0.000 0.246 346 V C 2.180 178.351 176.094 0.128 0.000 1.049 346 V CA 2.390 64.785 62.300 0.159 0.000 1.024 346 V CB -0.702 31.153 31.823 0.054 0.000 0.648 346 V HN 0.236 nan 8.190 nan 0.000 0.447 347 D N 0.074 120.527 120.400 0.087 0.000 2.104 347 D HA -0.142 4.499 4.640 0.001 0.000 0.194 347 D C 2.104 178.494 176.300 0.151 0.000 0.994 347 D CA 1.238 55.297 54.000 0.099 0.000 0.830 347 D CB -0.334 40.512 40.800 0.078 0.000 0.959 347 D HN 0.333 nan 8.370 nan 0.000 0.452 348 L N -0.208 121.141 121.223 0.210 0.000 2.191 348 L HA -0.123 4.218 4.340 0.001 0.000 0.212 348 L C 2.435 179.415 176.870 0.183 0.000 1.103 348 L CA 0.736 55.764 54.840 0.313 0.000 0.769 348 L CB -0.233 42.028 42.059 0.337 0.000 0.908 348 L HN 0.063 nan 8.230 nan 0.000 0.438 349 M N -1.507 118.147 119.600 0.091 0.000 2.287 349 M HA -0.083 4.397 4.480 0.001 0.000 0.266 349 M C 2.239 178.445 176.300 -0.157 0.000 1.079 349 M CA 1.468 56.730 55.300 -0.063 0.000 1.146 349 M CB 0.015 32.648 32.600 0.056 0.000 1.374 349 M HN 0.105 nan 8.290 nan 0.000 0.435 350 R N -0.569 119.900 120.500 -0.051 0.000 2.167 350 R HA 0.100 4.441 4.340 0.001 0.000 0.201 350 R C -0.084 176.194 176.300 -0.038 0.000 1.024 350 R CA 0.299 56.373 56.100 -0.044 0.000 1.053 350 R CB 0.296 30.609 30.300 0.022 0.000 0.987 350 R HN 0.240 nan 8.270 nan 0.000 0.493 351 D N 0.178 120.590 120.400 0.021 0.000 2.348 351 D HA 0.009 4.650 4.640 0.001 0.000 0.249 351 D C 0.283 176.676 176.300 0.155 0.000 1.110 351 D CA -0.083 53.973 54.000 0.094 0.000 0.967 351 D CB 1.238 42.124 40.800 0.142 0.000 1.139 351 D HN -0.110 nan 8.370 nan 0.000 0.466 352 D N -0.994 119.528 120.400 0.204 0.000 2.213 352 D HA -0.094 4.546 4.640 0.001 0.000 0.205 352 D C -0.613 175.941 176.300 0.423 0.000 0.961 352 D CA 0.685 54.862 54.000 0.295 0.000 0.853 352 D CB 0.251 41.178 40.800 0.212 0.000 0.967 352 D HN 0.314 nan 8.370 nan 0.000 0.496 353 Y N -0.117 120.303 120.300 0.200 0.000 2.332 353 Y HA 0.446 4.996 4.550 0.001 0.000 0.325 353 Y C -1.662 174.313 175.900 0.126 0.000 1.054 353 Y CA -0.947 57.237 58.100 0.139 0.000 1.119 353 Y CB 1.606 40.117 38.460 0.085 0.000 1.168 353 Y HN -0.326 nan 8.280 nan 0.000 0.439 354 V N 5.949 125.764 119.914 -0.165 0.000 2.443 354 V HA 0.325 4.446 4.120 0.001 0.000 0.293 354 V C -0.429 175.570 176.094 -0.158 0.000 1.021 354 V CA -1.026 61.248 62.300 -0.044 0.000 0.848 354 V CB 1.455 33.315 31.823 0.062 0.000 0.998 354 V HN 0.678 nan 8.190 nan 0.000 0.424 355 E N 2.900 123.077 120.200 -0.039 0.000 2.383 355 E HA 0.140 4.490 4.350 0.001 0.000 0.264 355 E C 0.095 176.687 176.600 -0.013 0.000 1.050 355 E CA -0.456 55.931 56.400 -0.021 0.000 0.896 355 E CB 1.220 30.963 29.700 0.073 0.000 0.982 355 E HN 0.556 nan 8.360 nan 0.000 0.424 356 K N 2.080 122.474 120.400 -0.010 0.000 2.550 356 K HA -0.156 4.164 4.320 0.001 0.000 0.280 356 K C -0.570 176.013 176.600 -0.028 0.000 0.987 356 K CA 0.789 57.069 56.287 -0.012 0.000 1.048 356 K CB 0.296 32.793 32.500 -0.005 0.000 0.879 356 K HN 0.348 nan 8.250 nan 0.000 0.491 357 D N 3.855 124.221 120.400 -0.056 0.000 2.362 357 D HA 0.131 4.772 4.640 0.001 0.000 0.232 357 D C 0.266 176.497 176.300 -0.116 0.000 1.329 357 D CA -0.458 53.503 54.000 -0.065 0.000 0.944 357 D CB 0.540 41.320 40.800 -0.033 0.000 1.471 357 D HN 0.493 nan 8.370 nan 0.000 0.533 358 R N 0.667 121.064 120.500 -0.172 0.000 2.152 358 R HA -0.068 4.273 4.340 0.001 0.000 0.232 358 R C 1.811 178.004 176.300 -0.179 0.000 1.117 358 R CA 1.198 57.137 56.100 -0.268 0.000 0.981 358 R CB -0.520 29.597 30.300 -0.305 0.000 0.870 358 R HN 0.494 nan 8.270 nan 0.000 0.451 359 S N 0.149 115.783 115.700 -0.111 0.000 2.507 359 S HA -0.009 4.461 4.470 0.001 0.000 0.235 359 S C 1.402 175.967 174.600 -0.058 0.000 0.988 359 S CA 0.547 58.703 58.200 -0.073 0.000 0.944 359 S CB 0.091 63.259 63.200 -0.053 0.000 0.762 359 S HN 0.145 nan 8.310 nan 0.000 0.526 360 R N 0.171 120.635 120.500 -0.061 0.000 2.577 360 R HA 0.296 4.637 4.340 0.001 0.000 0.344 360 R C 1.270 177.557 176.300 -0.022 0.000 1.037 360 R CA 0.449 56.525 56.100 -0.038 0.000 1.102 360 R CB 0.223 30.503 30.300 -0.032 0.000 1.313 360 R HN 0.557 nan 8.270 nan 0.000 0.561 361 G N 1.792 110.558 108.800 -0.057 0.000 2.148 361 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 361 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 361 G C 0.210 175.148 174.900 0.064 0.000 0.981 361 G CA -0.030 45.057 45.100 -0.021 0.000 0.670 361 G HN 0.306 nan 8.290 nan 0.000 0.528 362 I N 0.888 121.455 120.570 -0.004 0.000 2.294 362 I HA 0.314 4.484 4.170 0.001 0.000 0.295 362 I C 1.277 177.374 176.117 -0.034 0.000 1.098 362 I CA -0.832 60.499 61.300 0.052 0.000 1.277 362 I CB 0.389 38.411 38.000 0.037 0.000 1.434 362 I HN 0.056 nan 8.210 nan 0.000 0.498 363 Y N 5.222 125.411 120.300 -0.184 0.000 2.475 363 Y HA 0.173 4.724 4.550 0.001 0.000 0.289 363 Y C 0.255 175.842 175.900 -0.522 0.000 1.121 363 Y CA 0.474 58.333 58.100 -0.401 0.000 1.257 363 Y CB 0.039 38.115 38.460 -0.641 0.000 1.026 363 Y HN 0.306 nan 8.280 nan 0.000 0.555 364 F N -1.574 118.475 119.950 0.166 0.000 2.565 364 F HA 0.352 4.880 4.527 0.001 0.000 0.313 364 F C 0.267 176.051 175.800 -0.027 0.000 1.091 364 F CA -1.775 56.268 58.000 0.071 0.000 0.915 364 F CB 0.994 40.028 39.000 0.057 0.000 1.208 364 F HN -0.490 nan 8.300 nan 0.000 0.453 365 T N 2.166 116.794 114.554 0.124 0.000 2.871 365 T HA 0.118 4.468 4.350 0.001 0.000 0.296 365 T C -0.277 174.317 174.700 -0.177 0.000 0.998 365 T CA 0.286 62.340 62.100 -0.077 0.000 1.162 365 T CB 0.183 68.996 68.868 -0.091 0.000 0.947 365 T HN 0.441 nan 8.240 nan 0.000 0.536 366 Q N 3.043 122.656 119.800 -0.312 0.000 2.341 366 Q HA 0.318 4.659 4.340 0.001 0.000 0.268 366 Q C -1.315 174.353 176.000 -0.553 0.000 1.013 366 Q CA -0.670 54.882 55.803 -0.419 0.000 0.798 366 Q CB 1.166 29.682 28.738 -0.371 0.000 1.253 366 Q HN 0.472 nan 8.270 nan 0.000 0.457 367 D N 4.084 124.199 120.400 -0.475 0.000 2.392 367 D HA 0.241 4.881 4.640 0.001 0.000 0.228 367 D C -1.064 175.107 176.300 -0.215 0.000 1.074 367 D CA -0.238 53.640 54.000 -0.202 0.000 0.838 367 D CB 0.366 41.184 40.800 0.029 0.000 1.067 367 D HN 0.475 nan 8.370 nan 0.000 0.511 371 M N 3.985 123.659 119.600 0.124 0.000 2.260 371 M HA 0.182 4.662 4.480 0.001 0.000 0.348 371 M C -2.613 173.665 176.300 -0.037 0.000 1.342 371 M CA -0.735 54.599 55.300 0.056 0.000 1.040 371 M CB 0.223 32.889 32.600 0.109 0.000 1.810 371 M HN -0.151 nan 8.290 nan 0.000 0.453 372 P HA 0.085 nan 4.420 nan 0.000 0.266 372 P C -0.431 176.770 177.300 -0.165 0.000 1.193 372 P CA -0.018 63.036 63.100 -0.078 0.000 0.770 372 P CB 0.304 31.970 31.700 -0.057 0.000 0.836 373 G N 1.085 109.807 108.800 -0.129 0.000 2.503 373 G HA2 0.421 4.382 3.960 0.001 0.000 0.257 373 G HA3 0.421 4.382 3.960 0.001 0.000 0.257 373 G C -0.780 174.042 174.900 -0.130 0.000 1.214 373 G CA -0.376 44.626 45.100 -0.164 0.000 0.839 373 G HN 0.360 nan 8.290 nan 0.000 0.559 374 V N 2.790 122.612 119.914 -0.153 0.000 2.398 374 V HA 0.284 4.405 4.120 0.001 0.000 0.286 374 V C 0.372 176.433 176.094 -0.056 0.000 1.026 374 V CA -0.731 61.504 62.300 -0.109 0.000 0.868 374 V CB 1.488 33.215 31.823 -0.162 0.000 0.982 374 V HN 0.821 nan 8.190 nan 0.000 0.443 375 M N 9.783 129.367 119.600 -0.026 0.000 2.251 375 M HA 0.304 4.784 4.480 0.001 0.000 0.346 375 M C -2.308 173.924 176.300 -0.113 0.000 1.499 375 M CA -1.253 54.007 55.300 -0.066 0.000 1.128 375 M CB 0.611 33.145 32.600 -0.110 0.000 1.809 375 M HN 0.351 nan 8.290 nan 0.000 0.464 376 P HA 0.109 nan 4.420 nan 0.000 0.275 376 P C -1.252 175.886 177.300 -0.270 0.000 1.227 376 P CA -0.217 62.831 63.100 -0.088 0.000 0.781 376 P CB 0.663 32.391 31.700 0.045 0.000 0.906 377 V N 3.009 122.736 119.914 -0.311 0.000 2.378 377 V HA 0.478 4.599 4.120 0.001 0.000 0.288 377 V C 0.453 176.227 176.094 -0.534 0.000 1.016 377 V CA -0.837 61.194 62.300 -0.448 0.000 0.840 377 V CB 1.249 32.792 31.823 -0.467 0.000 0.994 377 V HN 0.675 nan 8.190 nan 0.000 0.431 378 A N 3.896 126.345 122.820 -0.618 0.000 2.269 378 A HA 0.780 5.100 4.320 0.001 0.000 0.302 378 A C 0.117 177.426 177.584 -0.458 0.000 1.266 378 A CA -0.156 51.533 52.037 -0.581 0.000 0.894 378 A CB 0.791 19.307 19.000 -0.806 0.000 1.147 378 A HN 0.847 nan 8.150 nan 0.000 0.537 379 S N 1.863 117.356 115.700 -0.345 0.000 2.546 379 S HA 0.749 5.220 4.470 0.001 0.000 0.272 379 S C -0.513 173.968 174.600 -0.199 0.000 1.140 379 S CA 0.352 58.381 58.200 -0.285 0.000 0.920 379 S CB 1.250 64.337 63.200 -0.188 0.000 1.083 379 S HN 2.525 nan 8.310 nan 0.000 0.476 380 G N 1.912 110.573 108.800 -0.232 0.000 2.881 380 G HA2 0.452 4.413 3.960 0.001 0.000 0.597 380 G HA3 0.452 4.413 3.960 0.001 0.000 0.597 380 G C 0.754 175.474 174.900 -0.301 0.000 1.188 380 G CA 0.216 45.197 45.100 -0.199 0.000 1.218 380 G HN 2.106 nan 8.290 nan 0.000 0.544 381 G N 0.349 108.992 108.800 -0.262 0.000 2.221 381 G HA2 -0.002 3.958 3.960 0.001 0.000 0.265 381 G HA3 -0.002 3.958 3.960 0.001 0.000 0.265 381 G C 0.563 175.363 174.900 -0.166 0.000 1.041 381 G CA 0.999 45.916 45.100 -0.304 0.000 0.807 381 G HN 2.251 nan 8.290 nan 0.000 0.502 382 I N -2.256 118.218 120.570 -0.160 0.000 2.607 382 I HA 0.975 5.146 4.170 0.001 0.000 0.305 382 I C 0.195 176.490 176.117 0.296 0.000 0.995 382 I CA -1.388 59.898 61.300 -0.024 0.000 1.148 382 I CB 1.759 39.577 38.000 -0.303 0.000 1.323 382 I HN 0.340 nan 8.210 nan 0.000 0.461 383 H N 1.402 120.848 119.070 0.627 0.000 2.947 383 H HA 0.460 5.016 4.556 0.001 0.000 0.290 383 H C 0.622 176.121 175.328 0.285 0.000 1.430 383 H CA -0.393 55.829 56.048 0.289 0.000 1.189 383 H CB 0.516 30.164 29.762 -0.189 0.000 1.875 383 H HN 0.356 nan 8.280 nan 0.000 0.568 384 V N -2.779 117.321 119.914 0.310 0.000 2.380 384 V HA -0.244 3.877 4.120 0.001 0.000 0.251 384 V C 1.404 177.509 176.094 0.017 0.000 1.063 384 V CA 1.857 64.172 62.300 0.025 0.000 1.055 384 V CB -1.280 30.465 31.823 -0.130 0.000 0.657 384 V HN 0.777 nan 8.190 nan 0.000 0.455 385 W N -0.162 121.293 121.300 0.259 0.000 2.421 385 W HA -0.005 4.656 4.660 0.001 0.000 0.270 385 W C 2.661 179.165 176.519 -0.026 0.000 1.233 385 W CA 1.269 58.668 57.345 0.090 0.000 1.226 385 W CB -0.542 28.996 29.460 0.130 0.000 1.121 385 W HN 0.355 nan 8.180 nan 0.000 0.579 386 H N -0.826 118.371 119.070 0.212 0.000 2.529 386 H HA -0.039 4.517 4.556 0.001 0.000 0.277 386 H C 1.928 177.355 175.328 0.164 0.000 0.999 386 H CA 1.204 57.332 56.048 0.133 0.000 1.256 386 H CB -0.508 29.275 29.762 0.035 0.000 1.402 386 H HN 0.168 nan 8.280 nan 0.000 0.566 387 M N 1.455 121.215 119.600 0.267 0.000 2.088 387 M HA -0.107 4.373 4.480 0.001 0.000 0.256 387 M C -0.937 175.464 176.300 0.167 0.000 1.071 387 M CA 1.761 57.188 55.300 0.211 0.000 1.097 387 M CB -0.974 31.684 32.600 0.097 0.000 1.315 387 M HN 0.072 nan 8.290 nan 0.000 0.406 388 P HA -0.090 nan 4.420 nan 0.000 0.215 388 P C 1.134 178.508 177.300 0.123 0.000 1.153 388 P CA 2.279 65.448 63.100 0.115 0.000 0.853 388 P CB -0.378 31.389 31.700 0.112 0.000 0.788 389 A N -0.749 122.161 122.820 0.150 0.000 1.898 389 A HA -0.147 4.173 4.320 0.001 0.000 0.216 389 A C 2.236 179.898 177.584 0.130 0.000 1.181 389 A CA 1.362 53.474 52.037 0.125 0.000 0.620 389 A CB -1.650 17.438 19.000 0.146 0.000 0.819 389 A HN 0.097 nan 8.150 nan 0.000 0.442 390 L N -0.549 120.791 121.223 0.195 0.000 2.017 390 L HA -0.179 4.162 4.340 0.001 0.000 0.208 390 L C 2.526 179.565 176.870 0.282 0.000 1.073 390 L CA 1.296 56.307 54.840 0.286 0.000 0.745 390 L CB -0.668 41.544 42.059 0.256 0.000 0.894 390 L HN 0.242 nan 8.230 nan 0.000 0.432 391 V N -0.458 119.569 119.914 0.188 0.000 2.407 391 V HA -0.256 3.864 4.120 0.001 0.000 0.248 391 V C 2.577 178.734 176.094 0.105 0.000 1.055 391 V CA 1.750 64.138 62.300 0.146 0.000 1.049 391 V CB -0.545 31.340 31.823 0.104 0.000 0.662 391 V HN 0.484 nan 8.190 nan 0.000 0.455 392 E N 0.312 120.556 120.200 0.075 0.000 2.051 392 E HA -0.204 4.146 4.350 0.001 0.000 0.192 392 E C 2.178 178.758 176.600 -0.033 0.000 0.991 392 E CA 1.677 58.092 56.400 0.026 0.000 0.799 392 E CB -0.120 29.594 29.700 0.023 0.000 0.748 392 E HN 0.609 nan 8.360 nan 0.000 0.449 393 I N -0.342 120.174 120.570 -0.090 0.000 2.163 393 I HA -0.258 3.912 4.170 0.001 0.000 0.240 393 I C 2.078 177.956 176.117 -0.398 0.000 1.081 393 I CA 1.231 62.329 61.300 -0.337 0.000 1.353 393 I CB -0.241 37.405 38.000 -0.590 0.000 1.054 393 I HN 0.037 nan 8.210 nan 0.000 0.407 394 F N 0.307 120.251 119.950 -0.010 0.000 2.619 394 F HA 0.314 4.841 4.527 0.000 0.000 0.293 394 F C 1.628 177.428 175.800 -0.001 0.000 1.119 394 F CA 0.577 58.569 58.000 -0.013 0.000 1.445 394 F CB -0.677 38.312 39.000 -0.018 0.000 1.119 394 F HN 0.173 nan 8.300 nan 0.000 0.573 395 G N 0.753 109.649 108.800 0.161 0.000 2.645 395 G HA2 -0.294 3.666 3.960 0.001 0.000 0.239 395 G HA3 -0.294 3.666 3.960 0.001 0.000 0.239 395 G C 0.261 175.230 174.900 0.115 0.000 1.331 395 G CA 0.163 45.327 45.100 0.108 0.000 0.890 395 G HN 0.159 nan 8.290 nan 0.000 0.572 396 D N 0.517 120.967 120.400 0.084 0.000 2.183 396 D HA 0.071 4.711 4.640 0.001 0.000 0.203 396 D C 0.920 177.258 176.300 0.063 0.000 0.969 396 D CA 1.117 55.159 54.000 0.071 0.000 0.842 396 D CB -0.096 40.743 40.800 0.065 0.000 0.957 396 D HN 0.358 nan 8.370 nan 0.000 0.484 397 D N 0.847 121.288 120.400 0.069 0.000 2.619 397 D HA 0.459 5.099 4.640 0.001 0.000 0.224 397 D C -0.305 176.013 176.300 0.030 0.000 1.133 397 D CA 0.129 54.159 54.000 0.050 0.000 1.017 397 D CB 0.147 40.981 40.800 0.056 0.000 1.077 397 D HN 0.025 nan 8.370 nan 0.000 0.503 398 A N 0.188 122.999 122.820 -0.014 0.000 2.601 398 A HA 0.547 4.867 4.320 0.001 0.000 0.291 398 A C -1.239 176.264 177.584 -0.133 0.000 1.075 398 A CA -0.765 51.205 52.037 -0.113 0.000 0.671 398 A CB 1.520 20.427 19.000 -0.154 0.000 1.277 398 A HN 0.379 nan 8.150 nan 0.000 0.417 399 C N 1.489 120.657 119.300 -0.220 0.000 2.379 399 C HA 0.798 5.258 4.460 0.001 0.000 0.323 399 C C -0.911 173.961 174.990 -0.198 0.000 1.262 399 C CA -0.599 58.340 59.018 -0.132 0.000 1.581 399 C CB -0.822 26.849 27.740 -0.115 0.000 2.221 399 C HN 0.674 nan 8.230 nan 0.000 0.497 400 L N 6.276 127.440 121.223 -0.098 0.000 2.296 400 L HA 0.535 4.875 4.340 0.001 0.000 0.286 400 L C -0.173 176.602 176.870 -0.159 0.000 1.023 400 L CA -0.169 54.564 54.840 -0.178 0.000 0.812 400 L CB 1.234 43.299 42.059 0.011 0.000 1.223 400 L HN 0.641 nan 8.230 nan 0.000 0.421 401 Q N 3.491 123.034 119.800 -0.428 0.000 2.331 401 Q HA 0.535 4.876 4.340 0.001 0.000 0.267 401 Q C -1.512 174.165 176.000 -0.540 0.000 1.006 401 Q CA -0.433 55.199 55.803 -0.285 0.000 0.818 401 Q CB 2.520 31.155 28.738 -0.173 0.000 1.276 401 Q HN 0.434 nan 8.270 nan 0.000 0.450 402 F N 0.921 120.848 119.950 -0.040 0.000 2.532 402 F HA 0.347 4.874 4.527 0.000 0.000 0.365 402 F C 0.897 176.679 175.800 -0.030 0.000 1.112 402 F CA -0.683 57.291 58.000 -0.042 0.000 1.082 402 F CB 1.290 40.271 39.000 -0.033 0.000 1.319 402 F HN 0.748 nan 8.300 nan 0.000 0.457 403 G N 1.557 110.399 108.800 0.069 0.000 2.624 403 G HA2 0.042 4.002 3.960 0.001 0.000 0.216 403 G HA3 0.042 4.002 3.960 0.001 0.000 0.216 403 G C 1.781 176.731 174.900 0.083 0.000 1.274 403 G CA 0.632 45.769 45.100 0.061 0.000 0.856 403 G HN 0.736 nan 8.290 nan 0.000 0.555 404 G N 0.753 109.591 108.800 0.064 0.000 2.469 404 G HA2 0.005 3.966 3.960 0.001 0.000 0.220 404 G HA3 0.005 3.966 3.960 0.001 0.000 0.220 404 G C 1.700 176.639 174.900 0.065 0.000 1.136 404 G CA 1.408 46.561 45.100 0.087 0.000 0.759 404 G HN 0.726 nan 8.290 nan 0.000 0.562 405 G N -0.896 107.882 108.800 -0.036 0.000 2.708 405 G HA2 0.141 4.101 3.960 0.001 0.000 0.210 405 G HA3 0.141 4.101 3.960 0.001 0.000 0.210 405 G C 1.427 176.406 174.900 0.130 0.000 1.141 405 G CA 1.583 46.567 45.100 -0.193 0.000 0.788 405 G HN 0.432 nan 8.290 nan 0.000 0.531 406 T N 0.026 114.702 114.554 0.203 0.000 3.138 406 T HA 0.107 4.457 4.350 0.001 0.000 0.245 406 T C 1.975 176.811 174.700 0.227 0.000 0.982 406 T CA -0.116 62.105 62.100 0.202 0.000 1.134 406 T CB -0.013 68.926 68.868 0.118 0.000 1.032 406 T HN 0.062 nan 8.240 nan 0.000 0.442 407 L N 1.498 122.828 121.223 0.178 0.000 2.552 407 L HA 0.279 4.620 4.340 0.001 0.000 0.227 407 L C 2.243 179.238 176.870 0.209 0.000 1.146 407 L CA 0.748 55.678 54.840 0.149 0.000 0.858 407 L CB -0.171 41.941 42.059 0.088 0.000 0.969 407 L HN 0.362 nan 8.230 nan 0.000 0.451 408 G N -2.967 106.030 108.800 0.329 0.000 3.088 408 G HA2 -0.083 3.877 3.960 0.001 0.000 0.217 408 G HA3 -0.083 3.877 3.960 0.001 0.000 0.217 408 G C 0.546 175.663 174.900 0.362 0.000 1.159 408 G CA -0.292 45.053 45.100 0.409 0.000 0.760 408 G HN 0.265 nan 8.290 nan 0.000 0.550 409 H N 2.064 121.292 119.070 0.263 0.000 2.964 409 H HA 0.071 4.628 4.556 0.001 0.000 0.328 409 H C -1.063 174.234 175.328 -0.052 0.000 1.030 409 H CA -1.094 54.956 56.048 0.004 0.000 1.445 409 H CB 1.989 31.771 29.762 0.034 0.000 1.449 409 H HN 0.026 nan 8.280 nan 0.000 0.581 410 P HA -0.138 nan 4.420 nan 0.000 0.222 410 P C 0.696 178.222 177.300 0.376 0.000 1.147 410 P CA 1.100 64.193 63.100 -0.011 0.000 0.790 410 P CB 0.084 31.687 31.700 -0.162 0.000 0.780 411 W N 0.245 121.733 121.300 0.313 0.000 3.220 411 W HA 0.501 5.161 4.660 0.000 0.000 0.328 411 W C 1.135 177.702 176.519 0.080 0.000 1.205 411 W CA 0.436 57.882 57.345 0.168 0.000 1.773 411 W CB -0.675 28.870 29.460 0.141 0.000 1.086 411 W HN 0.062 nan 8.180 nan 0.000 0.622 412 G N 0.864 109.844 108.800 0.299 0.000 2.483 412 G HA2 -0.275 3.685 3.960 0.001 0.000 0.521 412 G HA3 -0.275 3.685 3.960 0.001 0.000 0.521 412 G C 0.612 175.545 174.900 0.055 0.000 1.278 412 G CA -0.177 45.008 45.100 0.143 0.000 0.965 412 G HN -0.048 nan 8.290 nan 0.000 0.504 413 N N -0.026 118.682 118.700 0.014 0.000 2.171 413 N HA 0.050 4.790 4.740 0.001 0.000 0.184 413 N C 2.662 178.118 175.510 -0.090 0.000 1.021 413 N CA 2.338 55.373 53.050 -0.025 0.000 0.854 413 N CB -0.628 37.837 38.487 -0.035 0.000 0.994 413 N HN 1.019 nan 8.380 nan 0.000 0.426 414 A N 1.565 124.320 122.820 -0.109 0.000 1.855 414 A HA -0.012 4.308 4.320 0.001 0.000 0.215 414 A C -0.200 177.293 177.584 -0.153 0.000 1.191 414 A CA 1.215 53.170 52.037 -0.136 0.000 0.613 414 A CB -1.497 17.418 19.000 -0.141 0.000 0.829 414 A HN 0.196 nan 8.150 nan 0.000 0.442 415 P HA -0.113 nan 4.420 nan 0.000 0.215 415 P C 1.759 178.688 177.300 -0.618 0.000 1.153 415 P CA 1.773 64.683 63.100 -0.315 0.000 0.853 415 P CB -0.365 31.204 31.700 -0.218 0.000 0.788 416 G N 0.209 108.627 108.800 -0.636 0.000 2.446 416 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 416 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 416 G C 1.689 176.502 174.900 -0.145 0.000 1.168 416 G CA 1.139 46.048 45.100 -0.318 0.000 0.771 416 G HN 0.331 nan 8.290 nan 0.000 0.551 417 A N 1.150 123.893 122.820 -0.129 0.000 1.908 417 A HA 0.223 4.544 4.320 0.001 0.000 0.218 417 A C 2.837 180.349 177.584 -0.119 0.000 1.181 417 A CA 2.444 54.420 52.037 -0.103 0.000 0.627 417 A CB -0.855 18.091 19.000 -0.091 0.000 0.818 417 A HN 0.873 nan 8.150 nan 0.000 0.445 418 A N -0.211 122.529 122.820 -0.132 0.000 1.902 418 A HA 0.163 4.484 4.320 0.001 0.000 0.217 418 A C 2.506 180.028 177.584 -0.103 0.000 1.181 418 A CA 2.094 54.069 52.037 -0.104 0.000 0.623 418 A CB -1.015 17.927 19.000 -0.097 0.000 0.818 418 A HN 1.060 nan 8.150 nan 0.000 0.443 419 A N 0.492 123.231 122.820 -0.135 0.000 1.883 419 A HA -0.253 4.067 4.320 0.001 0.000 0.217 419 A C 1.894 179.395 177.584 -0.138 0.000 1.186 419 A CA 1.920 53.892 52.037 -0.107 0.000 0.624 419 A CB -0.965 18.008 19.000 -0.044 0.000 0.822 419 A HN 0.703 nan 8.150 nan 0.000 0.444 420 N N -1.064 117.516 118.700 -0.201 0.000 2.069 420 N HA -0.210 4.530 4.740 0.001 0.000 0.191 420 N C 1.980 177.358 175.510 -0.220 0.000 1.031 420 N CA 1.585 54.423 53.050 -0.352 0.000 0.852 420 N CB -0.167 37.995 38.487 -0.541 0.000 1.018 420 N HN 0.446 nan 8.380 nan 0.000 0.423 421 R N 1.170 121.590 120.500 -0.134 0.000 2.081 421 R HA -0.014 4.326 4.340 0.001 0.000 0.235 421 R C 1.792 178.067 176.300 -0.041 0.000 1.131 421 R CA 1.038 57.094 56.100 -0.074 0.000 0.960 421 R CB -0.777 29.490 30.300 -0.056 0.000 0.856 421 R HN 0.028 nan 8.270 nan 0.000 0.436 422 V N 0.986 120.889 119.914 -0.019 0.000 2.255 422 V HA -0.258 3.862 4.120 0.001 0.000 0.247 422 V C 2.384 178.474 176.094 -0.007 0.000 1.051 422 V CA 2.078 64.401 62.300 0.038 0.000 1.018 422 V CB -1.090 30.804 31.823 0.118 0.000 0.641 422 V HN 0.559 nan 8.190 nan 0.000 0.445 423 A N -0.176 122.608 122.820 -0.060 0.000 1.892 423 A HA -0.255 4.066 4.320 0.001 0.000 0.218 423 A C 2.199 179.752 177.584 -0.052 0.000 1.188 423 A CA 2.382 54.370 52.037 -0.083 0.000 0.631 423 A CB -0.692 18.222 19.000 -0.144 0.000 0.822 423 A HN 0.485 nan 8.150 nan 0.000 0.447 424 L N -0.043 121.149 121.223 -0.052 0.000 2.012 424 L HA -0.180 4.161 4.340 0.001 0.000 0.210 424 L C 2.237 179.104 176.870 -0.005 0.000 1.073 424 L CA 2.572 57.407 54.840 -0.009 0.000 0.748 424 L CB -0.606 41.454 42.059 0.002 0.000 0.891 424 L HN 0.529 nan 8.230 nan 0.000 0.431 425 E N -0.437 119.754 120.200 -0.015 0.000 2.106 425 E HA -0.198 4.153 4.350 0.001 0.000 0.192 425 E C 2.164 178.745 176.600 -0.031 0.000 0.984 425 E CA 1.009 57.398 56.400 -0.018 0.000 0.806 425 E CB -0.292 29.397 29.700 -0.017 0.000 0.750 425 E HN 0.683 nan 8.360 nan 0.000 0.458 426 A N 0.959 123.755 122.820 -0.039 0.000 1.877 426 A HA -0.211 4.109 4.320 0.001 0.000 0.216 426 A C 2.471 180.035 177.584 -0.033 0.000 1.186 426 A CA 1.335 53.339 52.037 -0.055 0.000 0.620 426 A CB -0.934 18.033 19.000 -0.055 0.000 0.822 426 A HN 0.359 nan 8.150 nan 0.000 0.443 427 C N -1.117 118.175 119.300 -0.014 0.000 2.429 427 C HA -0.082 4.379 4.460 0.001 0.000 0.277 427 C C 3.062 178.058 174.990 0.009 0.000 1.262 427 C CA 1.557 60.579 59.018 0.006 0.000 1.733 427 C CB -1.538 26.218 27.740 0.027 0.000 2.010 427 C HN 0.657 nan 8.230 nan 0.000 0.483 428 T N 0.091 114.649 114.554 0.008 0.000 2.708 428 T HA -0.250 4.101 4.350 0.001 0.000 0.266 428 T C 1.860 176.560 174.700 -0.000 0.000 1.037 428 T CA 1.753 63.860 62.100 0.012 0.000 1.146 428 T CB -0.410 68.466 68.868 0.014 0.000 0.865 428 T HN 0.677 nan 8.240 nan 0.000 0.435 429 Q N 0.734 120.524 119.800 -0.016 0.000 2.030 429 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 429 Q C 2.504 178.491 176.000 -0.023 0.000 0.986 429 Q CA 1.730 57.517 55.803 -0.028 0.000 0.843 429 Q CB -0.354 28.352 28.738 -0.053 0.000 0.904 429 Q HN 0.526 nan 8.270 nan 0.000 0.420 430 A N 1.372 124.179 122.820 -0.022 0.000 1.883 430 A HA -0.238 4.083 4.320 0.001 0.000 0.217 430 A C 2.175 179.757 177.584 -0.004 0.000 1.186 430 A CA 1.626 53.654 52.037 -0.015 0.000 0.624 430 A CB -0.798 18.196 19.000 -0.010 0.000 0.822 430 A HN 0.440 nan 8.150 nan 0.000 0.444 431 R N 0.088 120.591 120.500 0.004 0.000 2.083 431 R HA -0.154 4.186 4.340 0.001 0.000 0.237 431 R C 1.848 178.152 176.300 0.006 0.000 1.137 431 R CA 1.914 58.020 56.100 0.010 0.000 0.951 431 R CB -0.584 29.727 30.300 0.019 0.000 0.851 431 R HN 0.744 nan 8.270 nan 0.000 0.434 432 N N 0.105 118.807 118.700 0.003 0.000 2.289 432 N HA -0.148 4.592 4.740 0.001 0.000 0.184 432 N C 1.000 176.508 175.510 -0.003 0.000 1.016 432 N CA 0.912 53.963 53.050 0.001 0.000 0.872 432 N CB 0.015 38.502 38.487 -0.001 0.000 0.973 432 N HN 0.416 nan 8.380 nan 0.000 0.433 433 E N -0.390 119.806 120.200 -0.007 0.000 2.502 433 E HA 0.040 4.391 4.350 0.001 0.000 0.194 433 E C 0.955 177.552 176.600 -0.005 0.000 1.062 433 E CA 0.081 56.475 56.400 -0.010 0.000 0.867 433 E CB 0.332 30.022 29.700 -0.017 0.000 0.888 433 E HN 0.452 nan 8.360 nan 0.000 0.510 434 G N 1.758 110.558 108.800 -0.001 0.000 2.176 434 G HA2 -0.249 3.711 3.960 0.001 0.000 0.232 434 G HA3 -0.249 3.711 3.960 0.001 0.000 0.232 434 G C 0.215 175.117 174.900 0.003 0.000 0.986 434 G CA -0.409 44.692 45.100 0.001 0.000 0.643 434 G HN 0.081 nan 8.290 nan 0.000 0.522 435 R N 0.902 121.403 120.500 0.003 0.000 2.594 435 R HA 0.275 4.615 4.340 0.001 0.000 0.272 435 R C -0.648 175.658 176.300 0.011 0.000 1.074 435 R CA -0.304 55.800 56.100 0.007 0.000 1.105 435 R CB 0.653 30.957 30.300 0.006 0.000 1.008 435 R HN 0.261 nan 8.270 nan 0.000 0.472 436 D N 3.703 124.112 120.400 0.014 0.000 2.380 436 D HA 0.046 4.686 4.640 0.001 0.000 0.230 436 D C 1.136 177.451 176.300 0.024 0.000 1.154 436 D CA -0.140 53.870 54.000 0.017 0.000 0.859 436 D CB 0.903 41.712 40.800 0.015 0.000 1.045 436 D HN 0.418 nan 8.370 nan 0.000 0.495 437 L N 3.400 124.639 121.223 0.028 0.000 2.083 437 L HA -0.155 4.186 4.340 0.001 0.000 0.209 437 L C 2.575 179.472 176.870 0.046 0.000 1.083 437 L CA 1.078 55.942 54.840 0.039 0.000 0.752 437 L CB -0.292 41.793 42.059 0.043 0.000 0.899 437 L HN 0.440 nan 8.230 nan 0.000 0.433 438 A N 0.168 123.010 122.820 0.035 0.000 1.940 438 A HA -0.218 4.103 4.320 0.001 0.000 0.219 438 A C 2.407 180.015 177.584 0.039 0.000 1.176 438 A CA 1.787 53.846 52.037 0.035 0.000 0.631 438 A CB -0.355 18.657 19.000 0.020 0.000 0.814 438 A HN 0.367 nan 8.150 nan 0.000 0.446 439 R N -1.379 119.141 120.500 0.034 0.000 2.146 439 R HA 0.110 4.450 4.340 0.001 0.000 0.206 439 R C 1.090 177.415 176.300 0.041 0.000 1.049 439 R CA 0.971 57.090 56.100 0.033 0.000 1.029 439 R CB 0.139 30.453 30.300 0.024 0.000 0.949 439 R HN 0.564 nan 8.270 nan 0.000 0.471 440 E N -0.487 119.738 120.200 0.042 0.000 2.538 440 E HA 0.115 4.465 4.350 0.001 0.000 0.207 440 E C 1.323 177.959 176.600 0.060 0.000 1.002 440 E CA -0.035 56.392 56.400 0.046 0.000 0.952 440 E CB 1.087 30.807 29.700 0.032 0.000 1.031 440 E HN 0.342 nan 8.360 nan 0.000 0.476 441 G N 1.458 110.302 108.800 0.072 0.000 2.446 441 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 441 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 441 G C 1.504 176.478 174.900 0.122 0.000 1.168 441 G CA 0.896 46.050 45.100 0.089 0.000 0.771 441 G HN 0.393 nan 8.290 nan 0.000 0.551 442 G N 0.879 109.775 108.800 0.159 0.000 2.440 442 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 442 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 442 G C 1.476 176.492 174.900 0.195 0.000 1.154 442 G CA 1.412 46.657 45.100 0.242 0.000 0.767 442 G HN 0.354 nan 8.290 nan 0.000 0.552 443 D N 0.187 120.658 120.400 0.119 0.000 2.117 443 D HA -0.095 4.546 4.640 0.001 0.000 0.197 443 D C 2.783 179.118 176.300 0.059 0.000 0.987 443 D CA 0.849 54.900 54.000 0.085 0.000 0.829 443 D CB -0.562 40.273 40.800 0.057 0.000 0.961 443 D HN 0.221 nan 8.370 nan 0.000 0.460 444 V N 1.464 121.404 119.914 0.044 0.000 2.295 444 V HA -0.215 3.905 4.120 0.001 0.000 0.246 444 V C 2.456 178.543 176.094 -0.012 0.000 1.049 444 V CA 1.036 63.343 62.300 0.012 0.000 1.024 444 V CB -0.257 31.572 31.823 0.009 0.000 0.648 444 V HN 0.185 nan 8.190 nan 0.000 0.447 445 I N -0.191 120.365 120.570 -0.024 0.000 2.252 445 I HA -0.168 4.002 4.170 0.001 0.000 0.245 445 I C 2.655 178.677 176.117 -0.158 0.000 1.102 445 I CA 1.548 62.751 61.300 -0.162 0.000 1.385 445 I CB -1.176 36.627 38.000 -0.328 0.000 1.064 445 I HN 0.313 nan 8.210 nan 0.000 0.414 446 R N 0.399 120.895 120.500 -0.007 0.000 2.083 446 R HA -0.133 4.208 4.340 0.001 0.000 0.237 446 R C 2.530 178.857 176.300 0.045 0.000 1.137 446 R CA 1.811 57.953 56.100 0.069 0.000 0.951 446 R CB -0.290 30.110 30.300 0.166 0.000 0.851 446 R HN 0.274 nan 8.270 nan 0.000 0.434 447 S N 0.589 116.313 115.700 0.039 0.000 2.359 447 S HA -0.181 4.289 4.470 0.001 0.000 0.224 447 S C 2.057 176.700 174.600 0.071 0.000 1.035 447 S CA 1.373 59.600 58.200 0.045 0.000 1.018 447 S CB -0.226 62.984 63.200 0.017 0.000 0.876 447 S HN 0.503 nan 8.310 nan 0.000 0.448 448 A N 0.655 123.498 122.820 0.039 0.000 1.898 448 A HA -0.131 4.190 4.320 0.001 0.000 0.216 448 A C 2.415 180.067 177.584 0.113 0.000 1.181 448 A CA 1.529 53.624 52.037 0.096 0.000 0.620 448 A CB -1.284 17.729 19.000 0.022 0.000 0.819 448 A HN 0.646 nan 8.150 nan 0.000 0.442 449 c N -0.423 118.174 118.600 -0.005 0.000 2.413 449 c HA -0.110 4.461 4.570 0.001 0.000 0.276 449 c C 2.622 176.729 174.090 0.028 0.000 1.248 449 c CA 1.316 57.626 56.329 -0.031 0.000 1.742 449 c CB -1.170 41.294 42.510 -0.077 0.000 2.017 449 c HN 0.606 nan 8.230 nan 0.000 0.481 450 K N -0.915 119.529 120.400 0.074 0.000 2.148 450 K HA -0.176 4.145 4.320 0.001 0.000 0.204 450 K C 1.821 178.496 176.600 0.124 0.000 1.050 450 K CA 1.580 57.919 56.287 0.087 0.000 0.942 450 K CB -0.176 32.380 32.500 0.094 0.000 0.724 450 K HN 0.727 nan 8.250 nan 0.000 0.446 451 W N 1.233 122.524 121.300 -0.017 0.000 2.443 451 W HA 0.037 4.698 4.660 0.001 0.000 0.296 451 W C 0.590 177.104 176.519 -0.008 0.000 1.202 451 W CA 0.683 58.021 57.345 -0.011 0.000 1.312 451 W CB 0.218 29.668 29.460 -0.017 0.000 1.120 451 W HN -0.226 nan 8.180 nan 0.000 0.536 452 S N 0.859 116.467 115.700 -0.154 0.000 2.498 452 S HA 0.313 4.783 4.470 0.001 0.000 0.324 452 S C -1.621 172.866 174.600 -0.189 0.000 1.071 452 S CA -1.562 56.417 58.200 -0.367 0.000 1.113 452 S CB 1.347 64.435 63.200 -0.187 0.000 0.976 452 S HN -0.143 nan 8.310 nan 0.000 0.462 453 P HA -0.061 nan 4.420 nan 0.000 0.216 453 P C 0.908 178.126 177.300 -0.138 0.000 1.150 453 P CA 1.039 64.129 63.100 -0.017 0.000 0.837 453 P CB 0.186 31.975 31.700 0.148 0.000 0.786 454 E N -0.647 119.475 120.200 -0.130 0.000 2.077 454 E HA -0.162 4.189 4.350 0.001 0.000 0.193 454 E C 1.850 178.321 176.600 -0.214 0.000 0.989 454 E CA 0.837 57.074 56.400 -0.272 0.000 0.800 454 E CB -1.243 28.373 29.700 -0.141 0.000 0.746 454 E HN 0.121 nan 8.360 nan 0.000 0.452 455 L N 0.443 121.573 121.223 -0.155 0.000 2.056 455 L HA -0.004 4.336 4.340 0.001 0.000 0.207 455 L C 2.052 178.815 176.870 -0.178 0.000 1.078 455 L CA 1.972 56.733 54.840 -0.131 0.000 0.749 455 L CB -0.978 41.024 42.059 -0.094 0.000 0.901 455 L HN 0.109 nan 8.230 nan 0.000 0.433 456 A N -0.164 122.553 122.820 -0.172 0.000 1.903 456 A HA -0.248 4.072 4.320 0.001 0.000 0.219 456 A C 2.468 179.912 177.584 -0.234 0.000 1.191 456 A CA 2.352 54.298 52.037 -0.152 0.000 0.638 456 A CB -1.320 17.624 19.000 -0.093 0.000 0.823 456 A HN 0.610 nan 8.150 nan 0.000 0.451 457 A N -0.530 122.040 122.820 -0.416 0.000 1.933 457 A HA 0.187 4.507 4.320 0.001 0.000 0.218 457 A C 2.494 179.675 177.584 -0.671 0.000 1.175 457 A CA 2.081 53.743 52.037 -0.625 0.000 0.628 457 A CB -0.936 17.336 19.000 -1.214 0.000 0.814 457 A HN 1.100 nan 8.150 nan 0.000 0.444 458 A N -0.888 121.604 122.820 -0.547 0.000 1.898 458 A HA -0.137 4.184 4.320 0.001 0.000 0.216 458 A C 2.300 179.777 177.584 -0.178 0.000 1.181 458 A CA 1.571 53.366 52.037 -0.405 0.000 0.620 458 A CB -1.294 17.732 19.000 0.043 0.000 0.819 458 A HN 0.595 nan 8.150 nan 0.000 0.442 459 c N -0.640 117.885 118.600 -0.124 0.000 2.413 459 c HA -0.104 4.467 4.570 0.001 0.000 0.276 459 c C 2.724 176.982 174.090 0.279 0.000 1.236 459 c CA 1.225 57.605 56.329 0.085 0.000 1.735 459 c CB -1.091 41.390 42.510 -0.048 0.000 2.031 459 c HN 0.586 nan 8.230 nan 0.000 0.474 460 E N 0.465 120.668 120.200 0.004 0.000 2.051 460 E HA -0.135 4.216 4.350 0.001 0.000 0.192 460 E C 2.330 178.841 176.600 -0.149 0.000 0.991 460 E CA 1.038 57.410 56.400 -0.046 0.000 0.799 460 E CB -0.502 29.133 29.700 -0.108 0.000 0.748 460 E HN 0.486 nan 8.360 nan 0.000 0.449 461 V N -0.222 119.472 119.914 -0.367 0.000 2.427 461 V HA -0.183 3.938 4.120 0.001 0.000 0.248 461 V C 1.507 177.311 176.094 -0.484 0.000 1.051 461 V CA 1.227 63.181 62.300 -0.577 0.000 1.048 461 V CB -0.272 30.913 31.823 -1.064 0.000 0.666 461 V HN 0.351 nan 8.190 nan 0.000 0.456 462 W N -0.500 120.727 121.300 -0.121 0.000 3.132 462 W HA 0.316 4.977 4.660 0.000 0.000 0.364 462 W C 1.886 178.257 176.519 -0.247 0.000 1.129 462 W CA -0.828 56.351 57.345 -0.277 0.000 1.815 462 W CB -0.354 28.721 29.460 -0.641 0.000 1.099 462 W HN 0.262 nan 8.180 nan 0.000 0.605 463 K N 1.253 121.671 120.400 0.029 0.000 2.077 463 K HA -0.235 4.085 4.320 0.001 0.000 0.213 463 K C 1.315 177.697 176.600 -0.363 0.000 1.051 463 K CA 1.896 58.005 56.287 -0.297 0.000 0.929 463 K CB 0.265 32.654 32.500 -0.186 0.000 0.715 463 K HN -0.146 nan 8.250 nan 0.000 0.451 464 E N 0.231 120.321 120.200 -0.184 0.000 2.489 464 E HA 0.017 4.368 4.350 0.001 0.000 0.193 464 E C -0.007 176.527 176.600 -0.111 0.000 1.057 464 E CA 0.175 56.480 56.400 -0.158 0.000 0.866 464 E CB 0.247 29.878 29.700 -0.115 0.000 0.916 464 E HN 0.256 nan 8.360 nan 0.000 0.500 465 I N 1.869 122.411 120.570 -0.047 0.000 2.337 465 I HA 0.185 4.355 4.170 0.001 0.000 0.291 465 I C 0.384 176.516 176.117 0.024 0.000 1.046 465 I CA -0.025 61.270 61.300 -0.009 0.000 1.324 465 I CB 0.145 38.208 38.000 0.106 0.000 1.409 465 I HN -0.270 nan 8.210 nan 0.000 0.494 466 K N 5.444 125.713 120.400 -0.218 0.000 2.482 466 K HA 0.616 4.937 4.320 0.001 0.000 0.257 466 K C -1.473 174.868 176.600 -0.432 0.000 0.969 466 K CA -0.574 55.630 56.287 -0.139 0.000 0.842 466 K CB 2.581 35.042 32.500 -0.065 0.000 1.359 466 K HN 0.171 nan 8.250 nan 0.000 0.441 467 F N 1.597 121.649 119.950 0.169 0.000 2.532 467 F HA 0.309 4.836 4.527 0.001 0.000 0.365 467 F C -0.515 175.368 175.800 0.138 0.000 1.112 467 F CA -0.534 57.583 58.000 0.196 0.000 1.082 467 F CB 1.498 40.638 39.000 0.232 0.000 1.319 467 F HN 0.272 nan 8.300 nan 0.000 0.457 468 E N 3.672 123.888 120.200 0.027 0.000 2.255 468 E HA 0.561 4.911 4.350 0.001 0.000 0.256 468 E C -1.328 175.089 176.600 -0.305 0.000 0.887 468 E CA -0.487 55.886 56.400 -0.045 0.000 0.782 468 E CB 1.923 31.572 29.700 -0.085 0.000 1.214 468 E HN 0.317 nan 8.360 nan 0.000 0.417 469 F N 0.439 120.437 119.950 0.081 0.000 2.626 469 F HA 0.194 4.721 4.527 0.000 0.000 0.311 469 F C 0.051 175.883 175.800 0.054 0.000 1.088 469 F CA -1.155 56.885 58.000 0.066 0.000 0.949 469 F CB 1.521 40.567 39.000 0.077 0.000 1.322 469 F HN 0.265 nan 8.300 nan 0.000 0.461 470 D N 0.907 121.459 120.400 0.252 0.000 2.493 470 D HA 0.120 4.760 4.640 0.001 0.000 0.240 470 D C -0.463 175.926 176.300 0.149 0.000 1.142 470 D CA 0.566 54.660 54.000 0.157 0.000 0.872 470 D CB 0.774 41.648 40.800 0.123 0.000 1.173 470 D HN 0.409 nan 8.370 nan 0.000 0.467 471 T N 5.736 120.358 114.554 0.114 0.000 2.794 471 T HA 0.130 4.481 4.350 0.001 0.000 0.296 471 T C 1.415 176.165 174.700 0.083 0.000 0.949 471 T CA -0.773 61.386 62.100 0.099 0.000 1.101 471 T CB 0.807 69.731 68.868 0.094 0.000 0.905 471 T HN 0.289 nan 8.240 nan 0.000 0.516 472 I N 1.777 122.390 120.570 0.072 0.000 2.235 472 I HA 0.004 4.174 4.170 0.001 0.000 0.241 472 I C 1.453 177.619 176.117 0.081 0.000 1.085 472 I CA 0.959 62.297 61.300 0.064 0.000 1.378 472 I CB -0.706 37.319 38.000 0.041 0.000 1.076 472 I HN 0.581 nan 8.210 nan 0.000 0.415 473 D N 2.857 123.313 120.400 0.094 0.000 2.600 473 D HA 0.058 4.699 4.640 0.001 0.000 0.226 473 D C 0.015 176.412 176.300 0.162 0.000 1.119 473 D CA 0.203 54.285 54.000 0.138 0.000 1.051 473 D CB -0.269 40.615 40.800 0.140 0.000 1.106 473 D HN 0.093 nan 8.370 nan 0.000 0.491 474 K N 1.815 122.294 120.400 0.131 0.000 2.110 474 K HA 0.352 4.672 4.320 0.001 0.000 0.263 474 K C 0.602 177.272 176.600 0.116 0.000 0.975 474 K CA -0.909 55.445 56.287 0.111 0.000 0.895 474 K CB 1.652 34.200 32.500 0.080 0.000 1.060 474 K HN 0.252 nan 8.250 nan 0.000 0.448 475 L N 0.000 121.279 121.223 0.093 0.000 2.949 475 L HA 0.000 4.340 4.340 0.001 0.000 0.249 475 L CA 0.000 54.883 54.840 0.072 0.000 0.813 475 L CB 0.000 42.077 42.059 0.030 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502