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 1ir2_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 19.001 19.000 0.002 0.000 0.831 10 G N 0.683 109.490 108.800 0.011 0.000 2.543 10 G HA2 0.730 4.691 3.960 0.001 0.000 0.290 10 G HA3 0.730 4.691 3.960 0.001 0.000 0.290 10 G C 0.580 175.491 174.900 0.019 0.000 1.310 10 G CA -0.032 45.076 45.100 0.013 0.000 1.025 10 G HN 2.102 nan 8.290 nan 0.000 0.502 11 A N -0.631 122.202 122.820 0.021 0.000 2.515 11 A HA 0.550 4.871 4.320 0.001 0.000 0.263 11 A C 0.894 178.509 177.584 0.051 0.000 1.096 11 A CA 0.653 52.708 52.037 0.029 0.000 0.769 11 A CB -0.443 18.573 19.000 0.026 0.000 1.040 11 A HN 1.275 nan 8.150 nan 0.000 0.505 12 G N 0.631 109.467 108.800 0.059 0.000 3.075 12 G HA2 0.546 4.506 3.960 0.001 0.000 0.253 12 G HA3 0.546 4.506 3.960 0.001 0.000 0.253 12 G C -0.754 174.246 174.900 0.166 0.000 1.353 12 G CA -0.678 44.483 45.100 0.101 0.000 1.051 12 G HN 0.738 nan 8.290 nan 0.000 0.553 13 F N 0.654 120.628 119.950 0.040 0.000 2.411 13 F HA 0.706 5.234 4.527 0.001 0.000 0.355 13 F C -0.104 175.714 175.800 0.031 0.000 1.117 13 F CA -1.419 56.616 58.000 0.058 0.000 1.139 13 F CB 1.617 40.683 39.000 0.110 0.000 1.120 13 F HN 0.178 nan 8.300 nan 0.000 0.493 14 K N 5.696 125.812 120.400 -0.474 0.000 2.559 14 K HA 0.669 4.990 4.320 0.001 0.000 0.249 14 K C -0.882 175.320 176.600 -0.663 0.000 0.958 14 K CA -0.453 55.505 56.287 -0.547 0.000 0.901 14 K CB 1.042 33.409 32.500 -0.221 0.000 1.124 14 K HN 0.732 nan 8.250 nan 0.000 0.437 15 A N 2.582 124.866 122.820 -0.892 0.000 2.466 15 A HA 0.626 4.946 4.320 0.001 0.000 0.238 15 A C 0.545 178.002 177.584 -0.211 0.000 1.074 15 A CA 0.920 52.685 52.037 -0.453 0.000 0.774 15 A CB -0.333 18.497 19.000 -0.283 0.000 1.015 15 A HN 1.153 nan 8.150 nan 0.000 0.498 16 G N -0.957 107.764 108.800 -0.131 0.000 2.392 16 G HA2 0.343 4.304 3.960 0.001 0.000 0.677 16 G HA3 0.343 4.304 3.960 0.001 0.000 0.677 16 G C -0.883 173.943 174.900 -0.123 0.000 1.334 16 G CA -0.447 44.589 45.100 -0.108 0.000 0.961 16 G HN 1.409 nan 8.290 nan 0.000 0.616 17 V N 1.225 121.090 119.914 -0.081 0.000 2.686 17 V HA 0.775 4.896 4.120 0.001 0.000 0.295 17 V C 0.601 176.655 176.094 -0.067 0.000 1.057 17 V CA 0.644 62.898 62.300 -0.077 0.000 1.012 17 V CB 1.394 33.234 31.823 0.030 0.000 1.006 17 V HN 1.169 nan 8.190 nan 0.000 0.477 18 K N 0.986 121.327 120.400 -0.098 0.000 2.556 18 K HA 0.517 4.837 4.320 0.001 0.000 0.274 18 K C -1.716 174.817 176.600 -0.112 0.000 0.966 18 K CA -1.061 55.182 56.287 -0.074 0.000 0.865 18 K CB 1.582 34.051 32.500 -0.052 0.000 1.444 18 K HN 0.354 nan 8.250 nan 0.000 0.433 19 D N 1.268 121.636 120.400 -0.052 0.000 2.472 19 D HA 0.006 4.646 4.640 0.001 0.000 0.237 19 D C 0.561 176.875 176.300 0.022 0.000 1.141 19 D CA 0.263 54.248 54.000 -0.024 0.000 0.875 19 D CB 0.208 41.027 40.800 0.032 0.000 1.192 19 D HN 0.446 nan 8.370 nan 0.000 0.450 20 Y N 1.362 121.717 120.300 0.091 0.000 2.224 20 Y HA -0.201 4.350 4.550 0.001 0.000 0.289 20 Y C 2.435 178.461 175.900 0.209 0.000 1.146 20 Y CA 1.221 59.418 58.100 0.162 0.000 1.182 20 Y CB -0.265 38.224 38.460 0.048 0.000 0.983 20 Y HN 0.455 nan 8.280 nan 0.000 0.524 21 R N 0.587 121.259 120.500 0.285 0.000 2.170 21 R HA -0.186 4.155 4.340 0.001 0.000 0.242 21 R C 1.697 178.121 176.300 0.206 0.000 1.145 21 R CA 1.849 58.091 56.100 0.236 0.000 0.984 21 R CB -1.246 29.127 30.300 0.122 0.000 0.869 21 R HN 0.373 nan 8.270 nan 0.000 0.455 22 L N 0.700 122.009 121.223 0.143 0.000 2.265 22 L HA -0.071 4.270 4.340 0.001 0.000 0.215 22 L C 1.471 178.357 176.870 0.026 0.000 1.117 22 L CA 1.425 56.311 54.840 0.077 0.000 0.782 22 L CB -0.109 41.978 42.059 0.046 0.000 0.914 22 L HN 0.336 nan 8.230 nan 0.000 0.441 23 T N -3.340 111.225 114.554 0.018 0.000 3.028 23 T HA 0.058 4.409 4.350 0.001 0.000 0.250 23 T C 0.975 175.431 174.700 -0.406 0.000 0.979 23 T CA 0.120 62.083 62.100 -0.230 0.000 1.004 23 T CB 0.148 68.789 68.868 -0.380 0.000 1.120 23 T HN 0.099 nan 8.240 nan 0.000 0.482 24 Y N -0.046 120.298 120.300 0.073 0.000 2.458 24 Y HA 0.403 4.953 4.550 0.001 0.000 0.256 24 Y C 0.071 176.021 175.900 0.083 0.000 1.159 24 Y CA -0.972 57.153 58.100 0.042 0.000 1.261 24 Y CB 0.346 38.823 38.460 0.028 0.000 1.119 24 Y HN 0.179 nan 8.280 nan 0.000 0.524 25 Y N 2.188 122.533 120.300 0.076 0.000 2.491 25 Y HA 0.396 4.946 4.550 0.001 0.000 0.334 25 Y C -0.035 175.885 175.900 0.033 0.000 0.969 25 Y CA -1.673 56.456 58.100 0.048 0.000 1.241 25 Y CB 0.561 39.044 38.460 0.040 0.000 1.105 25 Y HN 0.031 nan 8.280 nan 0.000 0.503 26 T N 5.626 119.978 114.554 -0.338 0.000 3.327 26 T HA 0.269 4.620 4.350 0.001 0.000 0.373 26 T C -2.187 172.361 174.700 -0.253 0.000 1.589 26 T CA -1.881 60.051 62.100 -0.280 0.000 1.497 26 T CB 1.084 69.878 68.868 -0.122 0.000 1.032 26 T HN 0.471 nan 8.240 nan 0.000 0.640 27 P HA -0.022 nan 4.420 nan 0.000 0.225 27 P C 0.209 177.485 177.300 -0.040 0.000 1.148 27 P CA 0.862 63.807 63.100 -0.258 0.000 0.779 27 P CB 0.265 31.764 31.700 -0.334 0.000 0.780 28 D N -2.022 118.358 120.400 -0.033 0.000 2.363 28 D HA 0.009 4.649 4.640 0.001 0.000 0.214 28 D C 0.424 176.748 176.300 0.039 0.000 1.093 28 D CA -0.362 53.640 54.000 0.005 0.000 0.837 28 D CB -0.373 40.419 40.800 -0.015 0.000 0.948 28 D HN 0.199 nan 8.370 nan 0.000 0.507 29 Y N 1.975 122.243 120.300 -0.053 0.000 2.511 29 Y HA 0.102 4.652 4.550 0.001 0.000 0.332 29 Y C -0.149 175.687 175.900 -0.107 0.000 1.177 29 Y CA -0.203 57.852 58.100 -0.075 0.000 1.422 29 Y CB 0.649 39.066 38.460 -0.071 0.000 1.271 29 Y HN -0.333 nan 8.280 nan 0.000 0.550 30 V N 8.650 128.086 119.914 -0.796 0.000 2.334 30 V HA 0.185 4.306 4.120 0.001 0.000 0.267 30 V C -0.246 175.164 176.094 -1.141 0.000 1.040 30 V CA -0.810 61.072 62.300 -0.697 0.000 0.866 30 V CB 0.397 31.976 31.823 -0.407 0.000 1.019 30 V HN 0.750 nan 8.190 nan 0.000 0.468 31 V N 4.065 123.450 119.914 -0.881 0.000 2.788 31 V HA 0.306 4.426 4.120 0.001 0.000 0.307 31 V C 0.495 176.359 176.094 -0.383 0.000 1.069 31 V CA -0.328 61.589 62.300 -0.639 0.000 1.173 31 V CB -0.015 31.524 31.823 -0.473 0.000 0.925 31 V HN 0.823 nan 8.190 nan 0.000 0.492 32 R N 2.545 122.919 120.500 -0.210 0.000 2.573 32 R HA 0.353 4.693 4.340 0.001 0.000 0.272 32 R C 0.305 176.557 176.300 -0.080 0.000 1.009 32 R CA -0.638 55.390 56.100 -0.120 0.000 1.059 32 R CB 0.824 31.097 30.300 -0.044 0.000 1.112 32 R HN 0.772 nan 8.270 nan 0.000 0.517 33 D N 0.509 120.873 120.400 -0.059 0.000 2.371 33 D HA -0.080 4.561 4.640 0.001 0.000 0.221 33 D C 1.257 177.544 176.300 -0.023 0.000 0.986 33 D CA 1.264 55.240 54.000 -0.041 0.000 0.899 33 D CB 0.207 40.992 40.800 -0.026 0.000 0.902 33 D HN 0.620 nan 8.370 nan 0.000 0.530 34 T N -2.933 111.616 114.554 -0.008 0.000 3.023 34 T HA 0.043 4.393 4.350 0.001 0.000 0.253 34 T C 0.538 175.249 174.700 0.019 0.000 1.038 34 T CA -0.525 61.585 62.100 0.016 0.000 0.962 34 T CB 0.543 69.432 68.868 0.036 0.000 1.018 34 T HN -0.238 nan 8.240 nan 0.000 0.521 35 D N 1.759 122.167 120.400 0.014 0.000 2.399 35 D HA 0.333 4.974 4.640 0.001 0.000 0.241 35 D C -0.277 176.019 176.300 -0.008 0.000 1.133 35 D CA -0.329 53.698 54.000 0.046 0.000 0.890 35 D CB 0.703 41.537 40.800 0.055 0.000 1.201 35 D HN 0.177 nan 8.370 nan 0.000 0.432 36 I N 1.972 122.568 120.570 0.043 0.000 2.342 36 I HA 0.166 4.336 4.170 0.001 0.000 0.291 36 I C 0.054 176.206 176.117 0.059 0.000 1.010 36 I CA -0.202 61.055 61.300 -0.073 0.000 1.308 36 I CB 0.685 38.502 38.000 -0.304 0.000 1.400 36 I HN 0.062 nan 8.210 nan 0.000 0.488 37 L N 5.948 127.079 121.223 -0.155 0.000 2.325 37 L HA 0.892 5.233 4.340 0.001 0.000 0.278 37 L C -0.088 176.668 176.870 -0.190 0.000 1.023 37 L CA -0.771 53.946 54.840 -0.204 0.000 0.811 37 L CB 1.609 43.277 42.059 -0.652 0.000 1.249 37 L HN 0.665 nan 8.230 nan 0.000 0.431 38 A N 1.907 124.791 122.820 0.106 0.000 2.414 38 A HA 0.881 5.202 4.320 0.001 0.000 0.306 38 A C -0.857 176.778 177.584 0.085 0.000 1.054 38 A CA -0.545 51.526 52.037 0.058 0.000 0.724 38 A CB 1.813 20.801 19.000 -0.020 0.000 1.267 38 A HN 0.742 nan 8.150 nan 0.000 0.418 39 A N 1.625 124.348 122.820 -0.162 0.000 2.293 39 A HA 0.717 5.038 4.320 0.001 0.000 0.312 39 A C -1.256 175.963 177.584 -0.607 0.000 1.309 39 A CA -0.277 51.453 52.037 -0.511 0.000 0.839 39 A CB -0.139 18.391 19.000 -0.783 0.000 1.155 39 A HN 0.619 nan 8.150 nan 0.000 0.501 40 F N 1.528 121.277 119.950 -0.335 0.000 2.415 40 F HA 0.452 4.980 4.527 0.001 0.000 0.348 40 F C 0.961 176.624 175.800 -0.230 0.000 1.119 40 F CA -0.322 57.526 58.000 -0.253 0.000 1.069 40 F CB 1.600 40.463 39.000 -0.229 0.000 1.124 40 F HN 0.615 nan 8.300 nan 0.000 0.472 41 R N 5.602 126.104 120.500 0.002 0.000 2.220 41 R HA 0.374 4.715 4.340 0.001 0.000 0.340 41 R C -0.708 175.617 176.300 0.042 0.000 1.076 41 R CA -0.242 55.867 56.100 0.015 0.000 0.920 41 R CB 0.403 30.715 30.300 0.020 0.000 1.062 41 R HN 0.836 nan 8.270 nan 0.000 0.469 42 M N 3.957 123.591 119.600 0.056 0.000 2.268 42 M HA 0.296 4.777 4.480 0.001 0.000 0.344 42 M C -1.232 175.133 176.300 0.108 0.000 1.106 42 M CA -0.191 55.128 55.300 0.032 0.000 1.010 42 M CB 2.079 34.662 32.600 -0.028 0.000 1.649 42 M HN 0.431 nan 8.290 nan 0.000 0.443 43 T N 6.212 120.809 114.554 0.071 0.000 3.060 43 T HA 0.456 4.807 4.350 0.001 0.000 0.367 43 T C -2.631 172.109 174.700 0.066 0.000 1.229 43 T CA -1.099 61.060 62.100 0.098 0.000 1.104 43 T CB 0.743 69.658 68.868 0.079 0.000 1.083 43 T HN 0.462 nan 8.240 nan 0.000 0.524 44 P HA 0.157 nan 4.420 nan 0.000 0.272 44 P C 0.149 177.470 177.300 0.035 0.000 1.230 44 P CA -0.595 62.517 63.100 0.020 0.000 0.788 44 P CB 0.600 32.288 31.700 -0.019 0.000 0.949 45 Q N 1.863 121.676 119.800 0.021 0.000 2.368 45 Q HA 0.222 4.562 4.340 0.001 0.000 0.237 45 Q C -1.936 174.078 176.000 0.024 0.000 0.987 45 Q CA -1.518 54.300 55.803 0.025 0.000 0.896 45 Q CB -0.291 28.460 28.738 0.023 0.000 1.241 45 Q HN 0.376 nan 8.270 nan 0.000 0.485 46 P HA -0.027 nan 4.420 nan 0.000 0.268 46 P C 0.429 177.739 177.300 0.016 0.000 1.204 46 P CA 0.820 63.934 63.100 0.023 0.000 0.768 46 P CB 0.571 32.284 31.700 0.021 0.000 0.842 47 G N 1.622 110.430 108.800 0.013 0.000 2.241 47 G HA2 -0.210 3.750 3.960 0.001 0.000 0.244 47 G HA3 -0.210 3.750 3.960 0.001 0.000 0.244 47 G C -0.077 174.822 174.900 -0.001 0.000 0.998 47 G CA -0.036 45.068 45.100 0.007 0.000 0.621 47 G HN 0.546 nan 8.290 nan 0.000 0.519 48 V N 3.185 123.096 119.914 -0.006 0.000 2.368 48 V HA 0.428 4.548 4.120 0.001 0.000 0.266 48 V C -1.488 174.567 176.094 -0.064 0.000 1.045 48 V CA -1.383 60.903 62.300 -0.022 0.000 0.899 48 V CB 1.153 32.967 31.823 -0.015 0.000 1.006 48 V HN 0.153 nan 8.190 nan 0.000 0.470 49 P HA 0.136 nan 4.420 nan 0.000 0.266 49 P C -2.038 175.121 177.300 -0.235 0.000 1.195 49 P CA -1.022 61.995 63.100 -0.139 0.000 0.768 49 P CB 0.208 31.836 31.700 -0.120 0.000 0.838 50 P HA -0.196 nan 4.420 nan 0.000 0.215 50 P C 1.051 178.085 177.300 -0.442 0.000 1.153 50 P CA 1.519 64.285 63.100 -0.557 0.000 0.853 50 P CB 0.042 31.172 31.700 -0.951 0.000 0.788 51 E N -0.564 119.354 120.200 -0.471 0.000 2.110 51 E HA -0.212 4.138 4.350 0.001 0.000 0.193 51 E C 1.987 178.352 176.600 -0.392 0.000 0.988 51 E CA 1.159 57.158 56.400 -0.668 0.000 0.804 51 E CB -0.707 28.460 29.700 -0.889 0.000 0.745 51 E HN 0.276 nan 8.360 nan 0.000 0.458 52 E N -0.048 120.009 120.200 -0.238 0.000 2.107 52 E HA -0.106 4.245 4.350 0.001 0.000 0.191 52 E C 1.876 178.410 176.600 -0.110 0.000 0.982 52 E CA 0.870 57.214 56.400 -0.093 0.000 0.809 52 E CB -0.534 29.145 29.700 -0.036 0.000 0.756 52 E HN 0.306 nan 8.360 nan 0.000 0.459 53 C N -0.332 118.863 119.300 -0.173 0.000 2.446 53 C HA 0.098 4.559 4.460 0.001 0.000 0.277 53 C C 2.649 177.475 174.990 -0.273 0.000 1.275 53 C CA 1.329 60.224 59.018 -0.205 0.000 1.727 53 C CB -1.359 26.264 27.740 -0.195 0.000 2.010 53 C HN 0.619 nan 8.230 nan 0.000 0.486 54 G N -0.222 108.428 108.800 -0.250 0.000 2.408 54 G HA2 0.030 3.991 3.960 0.001 0.000 0.217 54 G HA3 0.030 3.991 3.960 0.001 0.000 0.217 54 G C 1.937 176.722 174.900 -0.192 0.000 1.150 54 G CA 0.963 45.931 45.100 -0.219 0.000 0.776 54 G HN 0.696 nan 8.290 nan 0.000 0.542 55 A N 1.132 123.877 122.820 -0.126 0.000 1.930 55 A HA 0.336 4.657 4.320 0.001 0.000 0.217 55 A C 2.781 180.178 177.584 -0.312 0.000 1.175 55 A CA 2.034 54.054 52.037 -0.029 0.000 0.627 55 A CB -0.665 18.422 19.000 0.145 0.000 0.815 55 A HN 0.690 nan 8.150 nan 0.000 0.443 56 A N -0.505 122.011 122.820 -0.506 0.000 1.902 56 A HA 0.003 4.324 4.320 0.001 0.000 0.217 56 A C 2.216 179.202 177.584 -0.996 0.000 1.181 56 A CA 1.758 53.130 52.037 -1.108 0.000 0.623 56 A CB -0.892 17.613 19.000 -0.824 0.000 0.818 56 A HN 0.367 nan 8.150 nan 0.000 0.443 57 V N -0.185 119.296 119.914 -0.721 0.000 2.343 57 V HA -0.239 3.882 4.120 0.001 0.000 0.247 57 V C 3.045 178.821 176.094 -0.529 0.000 1.051 57 V CA 1.952 63.828 62.300 -0.707 0.000 1.036 57 V CB -1.166 30.194 31.823 -0.772 0.000 0.654 57 V HN 0.615 nan 8.190 nan 0.000 0.451 58 A N -0.203 122.375 122.820 -0.404 0.000 1.898 58 A HA -0.054 4.267 4.320 0.001 0.000 0.216 58 A C 2.400 179.778 177.584 -0.344 0.000 1.181 58 A CA 1.980 53.868 52.037 -0.247 0.000 0.620 58 A CB -0.692 18.244 19.000 -0.106 0.000 0.819 58 A HN 0.548 nan 8.150 nan 0.000 0.442 59 A N -0.270 122.104 122.820 -0.744 0.000 1.855 59 A HA -0.108 4.213 4.320 0.001 0.000 0.215 59 A C 1.767 178.990 177.584 -0.600 0.000 1.191 59 A CA 1.437 52.736 52.037 -1.229 0.000 0.613 59 A CB -0.429 17.619 19.000 -1.586 0.000 0.829 59 A HN 0.431 nan 8.150 nan 0.000 0.442 60 E N 0.559 120.418 120.200 -0.569 0.000 2.516 60 E HA -0.040 4.311 4.350 0.001 0.000 0.199 60 E C 1.099 177.605 176.600 -0.156 0.000 1.069 60 E CA 0.894 57.107 56.400 -0.312 0.000 0.876 60 E CB -0.146 29.282 29.700 -0.453 0.000 0.843 60 E HN 0.699 nan 8.360 nan 0.000 0.530 61 S N -1.400 114.226 115.700 -0.124 0.000 2.650 61 S HA 0.170 4.640 4.470 0.001 0.000 0.240 61 S C 1.216 175.878 174.600 0.103 0.000 1.007 61 S CA 0.187 58.402 58.200 0.026 0.000 0.984 61 S CB 0.388 63.661 63.200 0.122 0.000 0.910 61 S HN 0.136 nan 8.310 nan 0.000 0.509 62 S N 1.410 117.139 115.700 0.049 0.000 4.567 62 S HA 0.183 4.654 4.470 0.001 0.000 0.167 62 S C 1.291 175.912 174.600 0.035 0.000 1.007 62 S CA 0.630 58.881 58.200 0.085 0.000 1.212 62 S CB -0.154 63.167 63.200 0.202 0.000 1.741 62 S HN 0.584 nan 8.310 nan 0.000 0.689 63 T N -1.069 113.527 114.554 0.071 0.000 3.009 63 T HA 0.504 4.854 4.350 0.001 0.000 0.267 63 T C 0.757 175.515 174.700 0.097 0.000 0.942 63 T CA 0.424 62.577 62.100 0.089 0.000 0.883 63 T CB 0.275 69.244 68.868 0.169 0.000 1.192 63 T HN 0.760 nan 8.240 nan 0.000 0.524 64 G N 0.191 109.011 108.800 0.033 0.000 2.509 64 G HA2 0.592 4.553 3.960 0.001 0.000 0.328 64 G HA3 0.592 4.553 3.960 0.001 0.000 0.328 64 G C -0.989 173.964 174.900 0.090 0.000 1.194 64 G CA -0.354 44.792 45.100 0.077 0.000 0.967 64 G HN 0.283 nan 8.290 nan 0.000 0.488 65 T N -1.340 113.310 114.554 0.160 0.000 2.693 65 T HA 0.396 4.747 4.350 0.001 0.000 0.278 65 T C 0.784 175.653 174.700 0.281 0.000 0.994 65 T CA -0.411 61.832 62.100 0.238 0.000 1.033 65 T CB 0.834 69.790 68.868 0.147 0.000 1.342 65 T HN 0.694 nan 8.240 nan 0.000 0.538 66 W N 0.918 122.333 121.300 0.192 0.000 2.525 66 W HA 0.215 4.875 4.660 0.001 0.000 0.259 66 W C 0.317 176.815 176.519 -0.035 0.000 1.253 66 W CA 0.770 58.172 57.345 0.094 0.000 1.262 66 W CB -1.144 28.387 29.460 0.120 0.000 1.122 66 W HN 0.552 nan 8.180 nan 0.000 0.607 67 T N 0.747 114.825 114.554 -0.793 0.000 2.883 67 T HA 0.335 4.686 4.350 0.001 0.000 0.296 67 T C -0.472 173.999 174.700 -0.383 0.000 1.117 67 T CA -0.381 61.279 62.100 -0.735 0.000 1.006 67 T CB 1.749 69.809 68.868 -1.346 0.000 1.191 67 T HN -0.201 nan 8.240 nan 0.000 0.508 68 T N 2.588 117.023 114.554 -0.198 0.000 2.888 68 T HA 0.448 4.798 4.350 0.001 0.000 0.301 68 T C 0.181 174.942 174.700 0.102 0.000 1.001 68 T CA -0.355 61.740 62.100 -0.009 0.000 1.147 68 T CB 0.079 68.988 68.868 0.069 0.000 0.931 68 T HN 0.664 nan 8.240 nan 0.000 0.541 69 V N 2.963 122.896 119.914 0.031 0.000 2.513 69 V HA 0.475 4.596 4.120 0.001 0.000 0.299 69 V C 1.168 177.098 176.094 -0.274 0.000 1.035 69 V CA -1.195 61.030 62.300 -0.124 0.000 0.889 69 V CB 1.350 33.016 31.823 -0.262 0.000 0.988 69 V HN 1.039 nan 8.190 nan 0.000 0.440 70 W N 2.504 123.356 121.300 -0.746 0.000 2.425 70 W HA -0.109 4.552 4.660 0.001 0.000 0.277 70 W C 1.524 177.815 176.519 -0.381 0.000 1.231 70 W CA 1.533 58.302 57.345 -0.960 0.000 1.248 70 W CB -1.763 26.785 29.460 -1.520 0.000 1.117 70 W HN 0.768 nan 8.180 nan 0.000 0.568 71 T N -0.838 113.003 114.554 -1.188 0.000 2.946 71 T HA -0.255 4.096 4.350 0.001 0.000 0.271 71 T C 1.121 175.594 174.700 -0.379 0.000 1.104 71 T CA 1.748 63.270 62.100 -0.964 0.000 1.114 71 T CB -0.648 67.600 68.868 -1.034 0.000 0.867 71 T HN -0.051 nan 8.240 nan 0.000 0.513 72 D N 1.931 122.182 120.400 -0.248 0.000 2.182 72 D HA -0.026 4.615 4.640 0.001 0.000 0.201 72 D C 2.346 178.623 176.300 -0.037 0.000 0.986 72 D CA 1.340 55.280 54.000 -0.099 0.000 0.847 72 D CB -0.917 39.862 40.800 -0.035 0.000 0.942 72 D HN 0.611 nan 8.370 nan 0.000 0.467 73 G N 0.144 108.940 108.800 -0.007 0.000 2.509 73 G HA2 -0.141 3.820 3.960 0.001 0.000 0.218 73 G HA3 -0.141 3.820 3.960 0.001 0.000 0.218 73 G C 1.612 176.539 174.900 0.046 0.000 1.124 73 G CA 0.055 45.184 45.100 0.047 0.000 0.776 73 G HN 0.278 nan 8.290 nan 0.000 0.547 74 L N -0.355 120.879 121.223 0.018 0.000 2.313 74 L HA 0.152 4.492 4.340 0.001 0.000 0.214 74 L C 1.742 178.625 176.870 0.021 0.000 1.119 74 L CA 0.530 55.386 54.840 0.026 0.000 0.809 74 L CB -0.033 42.026 42.059 -0.001 0.000 0.933 74 L HN 0.221 nan 8.230 nan 0.000 0.449 75 T N -2.389 112.176 114.554 0.018 0.000 2.718 75 T HA 0.282 4.633 4.350 0.001 0.000 0.267 75 T C -0.434 174.321 174.700 0.092 0.000 0.957 75 T CA -0.456 61.685 62.100 0.069 0.000 1.025 75 T CB 1.933 70.836 68.868 0.057 0.000 1.355 75 T HN -0.123 nan 8.240 nan 0.000 0.572 76 S N 1.622 117.421 115.700 0.165 0.000 2.577 76 S HA 0.358 4.829 4.470 0.001 0.000 0.294 76 S C 0.891 175.552 174.600 0.102 0.000 1.161 76 S CA -0.701 57.548 58.200 0.081 0.000 1.143 76 S CB 0.220 63.419 63.200 -0.001 0.000 0.991 76 S HN 0.557 nan 8.310 nan 0.000 0.475 77 L N 4.162 125.421 121.223 0.059 0.000 2.083 77 L HA -0.003 4.337 4.340 0.001 0.000 0.209 77 L C 1.868 178.718 176.870 -0.032 0.000 1.083 77 L CA 1.876 56.740 54.840 0.041 0.000 0.752 77 L CB -0.446 41.602 42.059 -0.017 0.000 0.899 77 L HN 0.616 nan 8.230 nan 0.000 0.433 78 D N -1.078 119.279 120.400 -0.073 0.000 2.178 78 D HA -0.221 4.419 4.640 0.001 0.000 0.201 78 D C 2.273 178.487 176.300 -0.143 0.000 0.980 78 D CA 0.936 54.870 54.000 -0.110 0.000 0.842 78 D CB -0.021 40.727 40.800 -0.087 0.000 0.948 78 D HN 0.340 nan 8.370 nan 0.000 0.472 79 R N -0.691 119.686 120.500 -0.205 0.000 2.119 79 R HA -0.101 4.240 4.340 0.001 0.000 0.222 79 R C 1.377 177.392 176.300 -0.476 0.000 1.088 79 R CA 0.957 56.817 56.100 -0.399 0.000 0.984 79 R CB 0.079 29.993 30.300 -0.643 0.000 0.884 79 R HN 0.198 nan 8.270 nan 0.000 0.447 80 Y N 0.697 120.978 120.300 -0.032 0.000 2.498 80 Y HA 0.154 4.704 4.550 0.001 0.000 0.259 80 Y C 0.193 176.087 175.900 -0.010 0.000 1.086 80 Y CA -0.297 57.788 58.100 -0.024 0.000 1.287 80 Y CB 0.138 38.583 38.460 -0.026 0.000 1.146 80 Y HN -0.062 nan 8.280 nan 0.000 0.523 81 K N 1.398 121.862 120.400 0.107 0.000 2.485 81 K HA 0.273 4.594 4.320 0.001 0.000 0.277 81 K C 0.591 177.229 176.600 0.064 0.000 0.990 81 K CA 0.213 56.572 56.287 0.119 0.000 0.994 81 K CB 0.528 33.010 32.500 -0.031 0.000 0.906 81 K HN 0.146 nan 8.250 nan 0.000 0.488 82 G N 2.383 111.273 108.800 0.151 0.000 2.503 82 G HA2 0.298 4.258 3.960 0.001 0.000 0.257 82 G HA3 0.298 4.258 3.960 0.001 0.000 0.257 82 G C -0.850 174.029 174.900 -0.035 0.000 1.214 82 G CA -0.970 44.106 45.100 -0.041 0.000 0.839 82 G HN 0.653 nan 8.290 nan 0.000 0.559 83 R N 0.060 120.455 120.500 -0.175 0.000 2.514 83 R HA 0.294 4.635 4.340 0.001 0.000 0.296 83 R C -1.122 175.207 176.300 0.049 0.000 1.012 83 R CA -0.631 55.410 56.100 -0.099 0.000 0.897 83 R CB 1.789 31.876 30.300 -0.354 0.000 1.184 83 R HN 0.518 nan 8.270 nan 0.000 0.440 84 C N 5.321 124.681 119.300 0.099 0.000 2.416 84 C HA 0.234 4.695 4.460 0.001 0.000 0.355 84 C C 1.024 176.120 174.990 0.176 0.000 1.211 84 C CA -0.532 58.568 59.018 0.138 0.000 1.699 84 C CB -1.221 26.621 27.740 0.170 0.000 2.310 84 C HN 0.983 nan 8.230 nan 0.000 0.539 85 Y N 2.030 122.405 120.300 0.124 0.000 2.457 85 Y HA 0.520 5.071 4.550 0.001 0.000 0.263 85 Y C 0.253 176.223 175.900 0.117 0.000 1.164 85 Y CA -0.448 57.705 58.100 0.089 0.000 1.274 85 Y CB -0.185 38.388 38.460 0.189 0.000 1.097 85 Y HN 0.572 nan 8.280 nan 0.000 0.523 86 D N 0.203 120.518 120.400 -0.142 0.000 2.745 86 D HA 0.433 5.074 4.640 0.001 0.000 0.221 86 D C -1.706 174.689 176.300 0.157 0.000 1.237 86 D CA -0.384 53.612 54.000 -0.007 0.000 0.781 86 D CB 1.545 42.232 40.800 -0.188 0.000 1.575 86 D HN 0.138 nan 8.370 nan 0.000 0.482 87 I N 2.187 122.878 120.570 0.202 0.000 2.466 87 I HA 0.352 4.523 4.170 0.001 0.000 0.289 87 I C -0.490 175.763 176.117 0.227 0.000 1.026 87 I CA -0.746 60.675 61.300 0.201 0.000 1.078 87 I CB 2.102 40.155 38.000 0.089 0.000 1.249 87 I HN 0.280 nan 8.210 nan 0.000 0.429 88 E N 8.045 128.417 120.200 0.286 0.000 2.165 88 E HA 0.448 4.799 4.350 0.001 0.000 0.266 88 E C -2.554 174.184 176.600 0.230 0.000 0.889 88 E CA -2.048 54.502 56.400 0.250 0.000 0.756 88 E CB 2.006 31.893 29.700 0.312 0.000 1.131 88 E HN 0.215 nan 8.360 nan 0.000 0.411 89 P HA 0.007 nan 4.420 nan 0.000 0.271 89 P C -1.006 176.271 177.300 -0.038 0.000 1.216 89 P CA -0.280 62.834 63.100 0.025 0.000 0.776 89 P CB 0.771 32.486 31.700 0.024 0.000 0.881 90 V N 5.932 125.756 119.914 -0.150 0.000 2.368 90 V HA 0.200 4.321 4.120 0.001 0.000 0.266 90 V C -1.771 174.275 176.094 -0.081 0.000 1.045 90 V CA -1.785 60.466 62.300 -0.080 0.000 0.899 90 V CB 0.625 32.399 31.823 -0.081 0.000 1.006 90 V HN 0.579 nan 8.190 nan 0.000 0.470 91 P HA 0.133 nan 4.420 nan 0.000 0.262 91 P C 0.866 178.146 177.300 -0.033 0.000 1.199 91 P CA 1.165 64.244 63.100 -0.035 0.000 0.763 91 P CB 0.893 32.580 31.700 -0.021 0.000 0.790 92 G N 2.105 110.883 108.800 -0.037 0.000 2.179 92 G HA2 -0.142 3.819 3.960 0.001 0.000 0.220 92 G HA3 -0.142 3.819 3.960 0.001 0.000 0.220 92 G C -0.241 174.636 174.900 -0.038 0.000 0.990 92 G CA -0.342 44.742 45.100 -0.028 0.000 0.646 92 G HN 0.578 nan 8.290 nan 0.000 0.517 93 E N 0.864 121.023 120.200 -0.068 0.000 2.275 93 E HA 0.350 4.700 4.350 0.001 0.000 0.270 93 E C -0.688 175.823 176.600 -0.148 0.000 0.882 93 E CA -0.287 56.059 56.400 -0.091 0.000 0.758 93 E CB 1.610 31.250 29.700 -0.100 0.000 1.195 93 E HN 0.401 nan 8.360 nan 0.000 0.419 94 D N 0.837 121.167 120.400 -0.117 0.000 2.424 94 D HA 0.052 4.693 4.640 0.001 0.000 0.220 94 D C 0.297 176.521 176.300 -0.127 0.000 1.150 94 D CA -0.184 53.740 54.000 -0.128 0.000 0.831 94 D CB 0.176 40.946 40.800 -0.050 0.000 0.981 94 D HN 0.260 nan 8.370 nan 0.000 0.500 95 N N 0.198 118.799 118.700 -0.165 0.000 2.286 95 N HA 0.007 4.748 4.740 0.001 0.000 0.245 95 N C -1.196 174.285 175.510 -0.048 0.000 1.363 95 N CA -0.103 52.931 53.050 -0.027 0.000 0.822 95 N CB 0.645 39.160 38.487 0.047 0.000 1.345 95 N HN 0.074 nan 8.380 nan 0.000 0.494 96 Q N 0.543 120.142 119.800 -0.334 0.000 2.337 96 Q HA 0.410 4.750 4.340 0.001 0.000 0.270 96 Q C -1.655 174.091 176.000 -0.424 0.000 1.043 96 Q CA -0.657 55.041 55.803 -0.175 0.000 0.794 96 Q CB 1.427 30.111 28.738 -0.090 0.000 1.281 96 Q HN 0.167 nan 8.270 nan 0.000 0.446 97 Y N 1.479 121.783 120.300 0.005 0.000 2.581 97 Y HA 0.488 5.039 4.550 0.001 0.000 0.345 97 Y C -0.422 175.479 175.900 0.002 0.000 1.036 97 Y CA -1.152 56.955 58.100 0.012 0.000 1.042 97 Y CB 1.339 39.799 38.460 -0.000 0.000 1.289 97 Y HN 0.440 nan 8.280 nan 0.000 0.471 98 I N 2.361 123.039 120.570 0.181 0.000 2.328 98 I HA 0.482 4.653 4.170 0.001 0.000 0.287 98 I C -0.074 176.045 176.117 0.002 0.000 1.012 98 I CA -0.832 60.488 61.300 0.032 0.000 1.195 98 I CB 0.468 38.499 38.000 0.052 0.000 1.350 98 I HN 0.714 nan 8.210 nan 0.000 0.464 99 A N 7.366 130.153 122.820 -0.055 0.000 2.274 99 A HA 0.622 4.943 4.320 0.001 0.000 0.309 99 A C -1.172 176.341 177.584 -0.118 0.000 1.226 99 A CA -0.335 51.694 52.037 -0.013 0.000 0.853 99 A CB 0.245 19.236 19.000 -0.015 0.000 1.146 99 A HN 0.512 nan 8.150 nan 0.000 0.518 100 Y N 1.658 121.916 120.300 -0.069 0.000 2.326 100 Y HA 0.474 5.025 4.550 0.001 0.000 0.337 100 Y C 0.157 175.949 175.900 -0.180 0.000 1.023 100 Y CA -0.325 57.680 58.100 -0.159 0.000 1.143 100 Y CB 1.684 39.820 38.460 -0.540 0.000 1.183 100 Y HN 0.386 nan 8.280 nan 0.000 0.485 101 V N 3.059 123.107 119.914 0.223 0.000 2.604 101 V HA 0.798 4.918 4.120 0.001 0.000 0.305 101 V C -0.364 175.827 176.094 0.163 0.000 1.043 101 V CA -1.098 61.291 62.300 0.149 0.000 0.888 101 V CB 1.664 33.489 31.823 0.003 0.000 0.995 101 V HN 0.846 nan 8.190 nan 0.000 0.429 102 A N 4.190 127.064 122.820 0.090 0.000 2.304 102 A HA 0.886 5.206 4.320 0.001 0.000 0.323 102 A C -1.315 176.136 177.584 -0.221 0.000 1.195 102 A CA -0.318 51.723 52.037 0.007 0.000 0.826 102 A CB 0.592 19.620 19.000 0.045 0.000 1.184 102 A HN 0.715 nan 8.150 nan 0.000 0.496 106 D N 1.546 122.041 120.400 0.160 0.000 2.263 106 D HA -0.008 4.632 4.640 0.001 0.000 0.208 106 D C 1.991 178.336 176.300 0.075 0.000 0.971 106 D CA 1.244 55.338 54.000 0.156 0.000 0.867 106 D CB 0.065 41.012 40.800 0.245 0.000 0.929 106 D HN 0.431 nan 8.370 nan 0.000 0.492 107 L N -0.771 120.410 121.223 -0.071 0.000 2.478 107 L HA 0.041 4.381 4.340 0.001 0.000 0.223 107 L C 0.141 176.650 176.870 -0.601 0.000 1.140 107 L CA 0.217 54.827 54.840 -0.384 0.000 0.842 107 L CB -0.126 41.574 42.059 -0.598 0.000 0.953 107 L HN -0.117 nan 8.230 nan 0.000 0.452 108 F N -0.330 119.582 119.950 -0.063 0.000 2.450 108 F HA 0.308 4.836 4.527 0.001 0.000 0.332 108 F C 0.640 176.477 175.800 0.062 0.000 1.093 108 F CA -1.132 56.830 58.000 -0.063 0.000 1.003 108 F CB 1.027 39.820 39.000 -0.344 0.000 1.151 108 F HN -0.181 nan 8.300 nan 0.000 0.474 109 E N 1.755 122.119 120.200 0.273 0.000 2.259 109 E HA 0.168 4.518 4.350 0.001 0.000 0.281 109 E C -0.841 175.890 176.600 0.218 0.000 1.037 109 E CA -0.635 55.872 56.400 0.179 0.000 0.854 109 E CB 0.596 30.356 29.700 0.099 0.000 1.051 109 E HN 0.515 nan 8.360 nan 0.000 0.409 110 E N 2.631 122.898 120.200 0.112 0.000 2.452 110 E HA 0.152 4.503 4.350 0.001 0.000 0.261 110 E C 0.938 177.290 176.600 -0.413 0.000 0.987 110 E CA 1.329 57.683 56.400 -0.077 0.000 0.926 110 E CB 0.446 30.103 29.700 -0.073 0.000 0.934 110 E HN 0.817 nan 8.360 nan 0.000 0.452 111 G N 2.534 110.654 108.800 -1.133 0.000 2.187 111 G HA2 -0.343 3.618 3.960 0.001 0.000 0.261 111 G HA3 -0.343 3.618 3.960 0.001 0.000 0.261 111 G C 0.271 174.682 174.900 -0.816 0.000 1.000 111 G CA 0.640 44.774 45.100 -1.610 0.000 0.718 111 G HN 0.533 nan 8.290 nan 0.000 0.519 112 S N -0.722 114.758 115.700 -0.366 0.000 2.601 112 S HA 0.533 5.003 4.470 0.001 0.000 0.312 112 S C 1.421 176.162 174.600 0.234 0.000 1.107 112 S CA 0.050 58.271 58.200 0.035 0.000 1.129 112 S CB 1.374 64.605 63.200 0.052 0.000 0.982 112 S HN 0.512 nan 8.310 nan 0.000 0.469 113 V N 4.871 124.901 119.914 0.194 0.000 2.515 113 V HA -0.104 4.017 4.120 0.001 0.000 0.250 113 V C 2.562 178.520 176.094 -0.228 0.000 1.058 113 V CA 2.319 64.548 62.300 -0.119 0.000 1.064 113 V CB -0.934 30.509 31.823 -0.632 0.000 0.675 113 V HN 0.844 nan 8.190 nan 0.000 0.461 114 T N 0.066 114.555 114.554 -0.108 0.000 2.720 114 T HA -0.245 4.106 4.350 0.001 0.000 0.268 114 T C 1.922 176.687 174.700 0.109 0.000 1.037 114 T CA 1.940 64.048 62.100 0.013 0.000 1.144 114 T CB -0.452 68.472 68.868 0.092 0.000 0.864 114 T HN 0.570 nan 8.240 nan 0.000 0.444 115 N N 0.522 119.307 118.700 0.141 0.000 2.142 115 N HA -0.081 4.660 4.740 0.001 0.000 0.186 115 N C 2.131 177.798 175.510 0.262 0.000 1.023 115 N CA 1.154 54.311 53.050 0.177 0.000 0.852 115 N CB -0.211 38.383 38.487 0.179 0.000 0.998 115 N HN 0.391 nan 8.380 nan 0.000 0.424 116 M N -0.133 119.681 119.600 0.357 0.000 2.065 116 M HA -0.202 4.278 4.480 0.001 0.000 0.259 116 M C 1.615 178.122 176.300 0.345 0.000 1.069 116 M CA 1.701 57.255 55.300 0.424 0.000 1.110 116 M CB -0.219 32.564 32.600 0.305 0.000 1.328 116 M HN 0.037 nan 8.290 nan 0.000 0.405 117 F N 0.581 120.546 119.950 0.026 0.000 2.171 117 F HA -0.170 4.358 4.527 0.001 0.000 0.300 117 F C 2.543 178.372 175.800 0.049 0.000 1.090 117 F CA 1.812 59.821 58.000 0.015 0.000 1.293 117 F CB -1.331 37.664 39.000 -0.009 0.000 1.013 117 F HN 0.205 nan 8.300 nan 0.000 0.486 118 T N -1.088 113.610 114.554 0.242 0.000 2.720 118 T HA -0.185 4.166 4.350 0.001 0.000 0.268 118 T C 2.337 177.092 174.700 0.091 0.000 1.037 118 T CA 1.766 63.953 62.100 0.146 0.000 1.144 118 T CB -0.387 68.550 68.868 0.115 0.000 0.864 118 T HN 0.164 nan 8.240 nan 0.000 0.444 119 S N 0.746 116.483 115.700 0.062 0.000 2.325 119 S HA 0.119 4.590 4.470 0.001 0.000 0.214 119 S C 2.083 176.681 174.600 -0.005 0.000 1.031 119 S CA 0.689 58.877 58.200 -0.019 0.000 0.972 119 S CB -0.316 62.789 63.200 -0.159 0.000 0.908 119 S HN 0.405 nan 8.310 nan 0.000 0.453 120 I N 1.724 122.273 120.570 -0.035 0.000 2.286 120 I HA -0.100 4.071 4.170 0.001 0.000 0.248 120 I C 1.611 177.879 176.117 0.252 0.000 1.115 120 I CA 1.136 62.461 61.300 0.041 0.000 1.392 120 I CB -0.239 37.713 38.000 -0.080 0.000 1.065 120 I HN 0.266 nan 8.210 nan 0.000 0.418 121 V N -3.120 116.876 119.914 0.137 0.000 3.166 121 V HA 0.475 4.595 4.120 0.001 0.000 0.332 121 V C 1.579 177.750 176.094 0.128 0.000 1.434 121 V CA 0.238 62.660 62.300 0.204 0.000 1.121 121 V CB -0.321 31.379 31.823 -0.205 0.000 1.062 121 V HN 0.216 nan 8.190 nan 0.000 0.489 122 G N 1.936 110.818 108.800 0.138 0.000 2.453 122 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 122 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 122 G C 1.188 176.179 174.900 0.152 0.000 1.201 122 G CA 1.494 46.667 45.100 0.122 0.000 0.784 122 G HN 0.563 nan 8.290 nan 0.000 0.545 123 N N -0.596 118.220 118.700 0.194 0.000 2.360 123 N HA -0.007 4.734 4.740 0.001 0.000 0.211 123 N C 2.268 177.987 175.510 0.350 0.000 1.147 123 N CA 0.894 54.090 53.050 0.244 0.000 0.866 123 N CB 0.137 38.770 38.487 0.244 0.000 1.206 123 N HN 0.277 nan 8.380 nan 0.000 0.478 124 V N -0.693 119.362 119.914 0.234 0.000 2.546 124 V HA -0.153 3.967 4.120 0.001 0.000 0.254 124 V C 1.660 177.808 176.094 0.091 0.000 1.076 124 V CA 1.445 63.759 62.300 0.024 0.000 1.087 124 V CB -1.267 30.345 31.823 -0.351 0.000 0.674 124 V HN -0.043 nan 8.190 nan 0.000 0.470 125 F N 2.288 122.287 119.950 0.081 0.000 2.604 125 F HA 0.304 4.831 4.527 0.001 0.000 0.298 125 F C 2.281 178.201 175.800 0.201 0.000 1.131 125 F CA 1.025 59.100 58.000 0.124 0.000 1.457 125 F CB -0.686 38.368 39.000 0.091 0.000 1.095 125 F HN 0.351 nan 8.300 nan 0.000 0.574 126 G N -1.723 107.284 108.800 0.346 0.000 3.159 126 G HA2 0.058 4.019 3.960 0.001 0.000 0.232 126 G HA3 0.058 4.019 3.960 0.001 0.000 0.232 126 G C 0.143 175.122 174.900 0.132 0.000 1.116 126 G CA -0.202 45.022 45.100 0.207 0.000 0.767 126 G HN 0.007 nan 8.290 nan 0.000 0.547 127 F N 1.511 121.466 119.950 0.008 0.000 2.578 127 F HA 0.208 4.736 4.527 0.001 0.000 0.376 127 F C 1.766 177.556 175.800 -0.017 0.000 1.085 127 F CA 0.129 58.116 58.000 -0.021 0.000 1.260 127 F CB 1.133 40.093 39.000 -0.065 0.000 1.095 127 F HN -0.056 nan 8.300 nan 0.000 0.573 128 K N 2.653 123.068 120.400 0.025 0.000 2.097 128 K HA -0.160 4.160 4.320 0.001 0.000 0.206 128 K C 2.035 178.676 176.600 0.068 0.000 1.049 128 K CA 1.271 57.571 56.287 0.022 0.000 0.933 128 K CB -0.206 32.277 32.500 -0.029 0.000 0.717 128 K HN 0.723 nan 8.250 nan 0.000 0.442 129 A N 1.358 124.256 122.820 0.130 0.000 2.178 129 A HA -0.060 4.260 4.320 0.001 0.000 0.218 129 A C 0.792 178.408 177.584 0.053 0.000 1.157 129 A CA 0.858 52.955 52.037 0.100 0.000 0.689 129 A CB -0.636 18.448 19.000 0.141 0.000 0.787 129 A HN 0.277 nan 8.150 nan 0.000 0.465 130 L N -6.221 115.037 121.223 0.059 0.000 2.354 130 L HA 0.695 5.036 4.340 0.001 0.000 0.264 130 L C 0.443 177.338 176.870 0.042 0.000 1.008 130 L CA -0.810 54.044 54.840 0.023 0.000 0.819 130 L CB 1.534 43.575 42.059 -0.030 0.000 1.339 130 L HN -0.025 nan 8.230 nan 0.000 0.420 131 R N 1.450 121.973 120.500 0.039 0.000 2.223 131 R HA 0.702 5.042 4.340 0.001 0.000 0.198 131 R C -0.041 176.295 176.300 0.060 0.000 0.984 131 R CA 0.637 56.760 56.100 0.039 0.000 1.018 131 R CB 0.490 30.810 30.300 0.033 0.000 0.945 131 R HN 0.848 nan 8.270 nan 0.000 0.479 132 A N 0.796 123.680 122.820 0.106 0.000 2.594 132 A HA 0.582 4.903 4.320 0.001 0.000 0.296 132 A C -2.105 175.588 177.584 0.182 0.000 1.061 132 A CA -0.644 51.544 52.037 0.251 0.000 0.689 132 A CB 1.605 20.727 19.000 0.203 0.000 1.280 132 A HN 0.040 nan 8.150 nan 0.000 0.406 133 L N 0.789 122.144 121.223 0.220 0.000 2.482 133 L HA 0.823 5.164 4.340 0.001 0.000 0.263 133 L C -0.658 176.148 176.870 -0.106 0.000 0.957 133 L CA -0.114 54.631 54.840 -0.159 0.000 0.836 133 L CB 1.974 43.640 42.059 -0.654 0.000 1.324 133 L HN 0.841 nan 8.230 nan 0.000 0.406 134 R N 4.187 124.709 120.500 0.036 0.000 2.514 134 R HA 0.522 4.863 4.340 0.001 0.000 0.296 134 R C -1.835 174.548 176.300 0.138 0.000 1.012 134 R CA -0.872 55.326 56.100 0.164 0.000 0.897 134 R CB 1.631 31.995 30.300 0.107 0.000 1.184 134 R HN 0.664 nan 8.270 nan 0.000 0.440 135 L N 4.912 126.249 121.223 0.189 0.000 2.342 135 L HA 0.208 4.549 4.340 0.001 0.000 0.285 135 L C 0.800 177.575 176.870 -0.158 0.000 1.095 135 L CA 0.591 55.352 54.840 -0.131 0.000 0.843 135 L CB 0.938 42.920 42.059 -0.128 0.000 1.201 135 L HN 0.706 nan 8.230 nan 0.000 0.445 136 E N 2.255 122.263 120.200 -0.320 0.000 2.122 136 E HA 0.055 4.406 4.350 0.001 0.000 0.190 136 E C -0.123 176.270 176.600 -0.345 0.000 0.977 136 E CA 0.590 56.767 56.400 -0.371 0.000 0.820 136 E CB 0.373 29.589 29.700 -0.806 0.000 0.770 136 E HN 0.689 nan 8.360 nan 0.000 0.462 137 D N -1.186 119.003 120.400 -0.352 0.000 2.622 137 D HA 0.409 5.050 4.640 0.001 0.000 0.255 137 D C -1.516 174.835 176.300 0.085 0.000 1.246 137 D CA -0.489 53.462 54.000 -0.082 0.000 0.795 137 D CB 1.463 42.239 40.800 -0.040 0.000 1.369 137 D HN -0.156 nan 8.370 nan 0.000 0.425 138 L N 1.366 122.677 121.223 0.146 0.000 2.436 138 L HA 0.464 4.805 4.340 0.001 0.000 0.268 138 L C -0.371 176.461 176.870 -0.064 0.000 0.974 138 L CA -0.878 53.968 54.840 0.011 0.000 0.826 138 L CB 2.280 44.294 42.059 -0.076 0.000 1.291 138 L HN 0.179 nan 8.230 nan 0.000 0.406 139 R N 4.472 124.750 120.500 -0.369 0.000 2.230 139 R HA 0.356 4.696 4.340 0.001 0.000 0.337 139 R C -0.882 175.234 176.300 -0.307 0.000 1.063 139 R CA -0.642 55.218 56.100 -0.400 0.000 0.935 139 R CB 0.350 30.216 30.300 -0.724 0.000 1.121 139 R HN 0.428 nan 8.270 nan 0.000 0.486 140 I N 7.834 128.224 120.570 -0.300 0.000 2.308 140 I HA 0.231 4.402 4.170 0.001 0.000 0.293 140 I C -1.867 174.116 176.117 -0.224 0.000 1.078 140 I CA -2.836 58.310 61.300 -0.255 0.000 1.292 140 I CB 0.796 38.602 38.000 -0.325 0.000 1.423 140 I HN 0.244 nan 8.210 nan 0.000 0.493 141 P HA 0.170 nan 4.420 nan 0.000 0.269 141 P C -2.252 175.042 177.300 -0.010 0.000 1.209 141 P CA -1.264 61.797 63.100 -0.066 0.000 0.776 141 P CB 0.489 32.171 31.700 -0.029 0.000 0.876 142 P HA -0.202 nan 4.420 nan 0.000 0.216 142 P C 1.546 178.892 177.300 0.076 0.000 1.150 142 P CA 2.260 65.381 63.100 0.034 0.000 0.843 142 P CB -0.437 31.288 31.700 0.042 0.000 0.787 143 A N -2.084 120.786 122.820 0.084 0.000 2.019 143 A HA -0.228 4.093 4.320 0.001 0.000 0.219 143 A C 2.155 179.854 177.584 0.193 0.000 1.164 143 A CA 1.454 53.559 52.037 0.113 0.000 0.644 143 A CB -1.608 17.451 19.000 0.097 0.000 0.805 143 A HN 0.181 nan 8.150 nan 0.000 0.449 144 Y N -0.370 119.960 120.300 0.050 0.000 2.389 144 Y HA 0.056 4.607 4.550 0.001 0.000 0.292 144 Y C 2.279 178.323 175.900 0.239 0.000 1.117 144 Y CA 0.748 58.914 58.100 0.109 0.000 1.195 144 Y CB -0.111 38.369 38.460 0.033 0.000 1.076 144 Y HN 0.040 nan 8.280 nan 0.000 0.548 145 V N 0.809 120.806 119.914 0.139 0.000 2.332 145 V HA -0.311 3.809 4.120 0.001 0.000 0.248 145 V C 2.220 178.423 176.094 0.182 0.000 1.055 145 V CA 2.016 64.381 62.300 0.108 0.000 1.038 145 V CB -0.528 31.346 31.823 0.085 0.000 0.651 145 V HN 0.223 nan 8.190 nan 0.000 0.450 146 K N 0.629 121.105 120.400 0.126 0.000 2.442 146 K HA -0.103 4.218 4.320 0.001 0.000 0.198 146 K C 2.055 178.684 176.600 0.049 0.000 1.044 146 K CA 1.594 57.936 56.287 0.091 0.000 0.948 146 K CB -0.806 31.736 32.500 0.070 0.000 0.762 146 K HN 0.760 nan 8.250 nan 0.000 0.472 147 T N -2.103 112.452 114.554 0.002 0.000 3.129 147 T HA 0.098 4.449 4.350 0.001 0.000 0.251 147 T C 0.455 174.940 174.700 -0.360 0.000 1.117 147 T CA -0.198 61.788 62.100 -0.190 0.000 1.034 147 T CB -0.232 68.445 68.868 -0.317 0.000 0.968 147 T HN -0.167 nan 8.240 nan 0.000 0.526 148 F N 0.218 120.073 119.950 -0.157 0.000 2.450 148 F HA 0.557 5.085 4.527 0.001 0.000 0.332 148 F C 1.290 177.042 175.800 -0.080 0.000 1.093 148 F CA -1.457 56.465 58.000 -0.131 0.000 1.003 148 F CB 1.624 40.535 39.000 -0.149 0.000 1.151 148 F HN -0.273 nan 8.300 nan 0.000 0.474 149 V N 1.929 121.896 119.914 0.088 0.000 2.427 149 V HA 0.057 4.178 4.120 0.001 0.000 0.248 149 V C 1.311 177.426 176.094 0.034 0.000 1.051 149 V CA 1.508 63.826 62.300 0.030 0.000 1.048 149 V CB -1.239 30.582 31.823 -0.004 0.000 0.666 149 V HN 1.152 nan 8.190 nan 0.000 0.456 153 H N -1.012 118.030 119.070 -0.048 0.000 2.006 153 H HA 0.551 5.108 4.556 0.001 0.000 0.189 153 H C 0.774 176.089 175.328 -0.022 0.000 0.887 153 H CA 0.592 56.623 56.048 -0.029 0.000 0.958 153 H CB 0.514 30.263 29.762 -0.023 0.000 1.163 153 H HN 0.348 nan 8.280 nan 0.000 0.364 154 G N 0.634 109.485 108.800 0.086 0.000 2.662 154 G HA2 -0.194 3.767 3.960 0.001 0.000 0.686 154 G HA3 -0.194 3.767 3.960 0.001 0.000 0.686 154 G C 0.642 175.586 174.900 0.073 0.000 1.271 154 G CA -0.213 44.911 45.100 0.039 0.000 0.816 154 G HN 0.234 nan 8.290 nan 0.000 0.608 155 I N 0.413 121.016 120.570 0.055 0.000 2.087 155 I HA -0.339 3.832 4.170 0.001 0.000 0.240 155 I C 3.006 179.178 176.117 0.091 0.000 1.054 155 I CA 2.564 63.909 61.300 0.076 0.000 1.311 155 I CB -0.359 37.675 38.000 0.056 0.000 1.024 155 I HN 0.665 nan 8.210 nan 0.000 0.402 156 Q N 0.228 120.080 119.800 0.088 0.000 2.050 156 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 156 Q C 2.283 178.353 176.000 0.118 0.000 0.980 156 Q CA 1.541 57.410 55.803 0.110 0.000 0.840 156 Q CB -0.620 28.173 28.738 0.091 0.000 0.898 156 Q HN 0.372 nan 8.270 nan 0.000 0.424 157 V N 0.783 120.760 119.914 0.105 0.000 2.407 157 V HA -0.277 3.843 4.120 0.001 0.000 0.248 157 V C 2.205 178.342 176.094 0.072 0.000 1.055 157 V CA 2.059 64.422 62.300 0.105 0.000 1.049 157 V CB -0.556 31.354 31.823 0.146 0.000 0.662 157 V HN 0.456 nan 8.190 nan 0.000 0.455 158 E N 0.244 120.489 120.200 0.075 0.000 2.051 158 E HA -0.252 4.099 4.350 0.001 0.000 0.192 158 E C 2.490 179.110 176.600 0.034 0.000 0.991 158 E CA 1.425 57.854 56.400 0.048 0.000 0.799 158 E CB -0.080 29.684 29.700 0.107 0.000 0.748 158 E HN 0.503 nan 8.360 nan 0.000 0.449 159 R N 0.319 120.841 120.500 0.038 0.000 2.091 159 R HA -0.138 4.202 4.340 0.001 0.000 0.238 159 R C 2.013 178.232 176.300 -0.136 0.000 1.136 159 R CA 1.584 57.632 56.100 -0.087 0.000 0.959 159 R CB -0.173 30.132 30.300 0.009 0.000 0.856 159 R HN 0.274 nan 8.270 nan 0.000 0.437 160 D N 0.347 120.802 120.400 0.091 0.000 2.178 160 D HA -0.117 4.524 4.640 0.001 0.000 0.202 160 D C 1.634 177.972 176.300 0.064 0.000 0.974 160 D CA 1.201 55.301 54.000 0.166 0.000 0.841 160 D CB 0.026 40.930 40.800 0.173 0.000 0.953 160 D HN 0.219 nan 8.370 nan 0.000 0.478 161 K N 0.031 120.440 120.400 0.014 0.000 2.116 161 K HA 0.066 4.387 4.320 0.001 0.000 0.203 161 K C 2.120 178.711 176.600 -0.014 0.000 1.052 161 K CA 0.397 56.679 56.287 -0.007 0.000 0.952 161 K CB 0.123 32.590 32.500 -0.056 0.000 0.729 161 K HN 0.152 nan 8.250 nan 0.000 0.446 162 L N 0.330 121.529 121.223 -0.039 0.000 2.418 162 L HA 0.018 4.358 4.340 0.001 0.000 0.218 162 L C 0.286 177.085 176.870 -0.119 0.000 1.125 162 L CA -0.044 54.764 54.840 -0.053 0.000 0.835 162 L CB -0.422 41.613 42.059 -0.040 0.000 0.953 162 L HN 0.281 nan 8.230 nan 0.000 0.454 163 N N 1.264 119.853 118.700 -0.185 0.000 2.756 163 N HA -0.195 4.545 4.740 0.001 0.000 0.248 163 N C -0.649 174.621 175.510 -0.399 0.000 1.062 163 N CA 0.748 53.674 53.050 -0.207 0.000 0.696 163 N CB -0.813 37.668 38.487 -0.010 0.000 0.946 163 N HN 0.334 nan 8.380 nan 0.000 0.548 164 K N 1.191 121.150 120.400 -0.736 0.000 2.463 164 K HA 0.494 4.814 4.320 0.001 0.000 0.255 164 K C -1.096 175.043 176.600 -0.769 0.000 0.942 164 K CA -0.528 55.439 56.287 -0.534 0.000 0.814 164 K CB 1.260 33.588 32.500 -0.287 0.000 1.122 164 K HN 0.151 nan 8.250 nan 0.000 0.425 165 Y N -0.832 119.477 120.300 0.015 0.000 2.625 165 Y HA 0.438 4.989 4.550 0.001 0.000 0.338 165 Y C 1.068 176.979 175.900 0.019 0.000 1.123 165 Y CA -0.680 57.432 58.100 0.021 0.000 1.046 165 Y CB 2.347 40.819 38.460 0.021 0.000 1.299 165 Y HN 0.729 nan 8.280 nan 0.000 0.464 166 G N 0.910 109.828 108.800 0.197 0.000 2.176 166 G HA2 -0.215 3.746 3.960 0.001 0.000 0.253 166 G HA3 -0.215 3.746 3.960 0.001 0.000 0.253 166 G C -0.157 174.792 174.900 0.081 0.000 0.979 166 G CA 0.329 45.499 45.100 0.117 0.000 0.641 166 G HN 0.904 nan 8.290 nan 0.000 0.530 167 R N -1.039 119.503 120.500 0.070 0.000 2.716 167 R HA 0.634 4.975 4.340 0.001 0.000 0.271 167 R C 0.345 176.671 176.300 0.044 0.000 1.028 167 R CA -0.490 55.642 56.100 0.053 0.000 0.883 167 R CB 0.268 30.592 30.300 0.039 0.000 1.250 167 R HN 0.896 nan 8.270 nan 0.000 0.465 168 G N 1.252 110.080 108.800 0.047 0.000 2.594 168 G HA2 0.380 4.341 3.960 0.001 0.000 0.243 168 G HA3 0.380 4.341 3.960 0.001 0.000 0.243 168 G C -0.178 174.733 174.900 0.018 0.000 1.229 168 G CA -0.913 44.209 45.100 0.036 0.000 0.843 168 G HN 0.367 nan 8.290 nan 0.000 0.578 169 L N -0.163 121.066 121.223 0.011 0.000 2.399 169 L HA 0.446 4.787 4.340 0.001 0.000 0.266 169 L C 0.048 176.938 176.870 0.035 0.000 1.114 169 L CA -0.554 54.291 54.840 0.008 0.000 0.804 169 L CB 1.177 43.286 42.059 0.083 0.000 1.146 169 L HN 0.207 nan 8.230 nan 0.000 0.451 170 L N 1.357 122.590 121.223 0.017 0.000 2.333 170 L HA 0.652 4.993 4.340 0.001 0.000 0.280 170 L C 0.289 177.219 176.870 0.099 0.000 1.004 170 L CA -0.316 54.570 54.840 0.077 0.000 0.820 170 L CB 1.699 43.792 42.059 0.057 0.000 1.247 170 L HN 0.691 nan 8.230 nan 0.000 0.416 171 G N 0.818 109.691 108.800 0.122 0.000 3.013 171 G HA2 0.655 4.616 3.960 0.001 0.000 0.278 171 G HA3 0.655 4.616 3.960 0.001 0.000 0.278 171 G C -1.674 173.241 174.900 0.024 0.000 1.353 171 G CA -0.551 44.593 45.100 0.073 0.000 1.043 171 G HN 0.686 nan 8.290 nan 0.000 0.523 172 C N -0.216 119.043 119.300 -0.069 0.000 3.135 172 C HA 0.578 5.039 4.460 0.001 0.000 0.428 172 C C -0.366 174.574 174.990 -0.083 0.000 0.972 172 C CA -0.548 58.449 59.018 -0.034 0.000 1.218 172 C CB 0.340 28.090 27.740 0.017 0.000 1.595 172 C HN 0.836 nan 8.230 nan 0.000 0.576 173 T N 7.209 121.739 114.554 -0.040 0.000 2.780 173 T HA 0.400 4.751 4.350 0.001 0.000 0.294 173 T C 0.602 175.298 174.700 -0.006 0.000 0.949 173 T CA -0.255 61.836 62.100 -0.015 0.000 1.074 173 T CB 0.364 69.258 68.868 0.042 0.000 0.910 173 T HN 0.581 nan 8.240 nan 0.000 0.501 174 I N 3.823 124.378 120.570 -0.025 0.000 2.754 174 I HA 0.219 4.389 4.170 0.001 0.000 0.285 174 I C 0.686 176.793 176.117 -0.017 0.000 1.166 174 I CA 0.163 61.394 61.300 -0.115 0.000 1.417 174 I CB 0.092 37.802 38.000 -0.483 0.000 1.382 174 I HN 0.473 nan 8.210 nan 0.000 0.588 175 K N 5.675 126.062 120.400 -0.022 0.000 2.482 175 K HA 0.538 4.859 4.320 0.001 0.000 0.257 175 K C -2.480 174.134 176.600 0.022 0.000 0.969 175 K CA -1.577 54.729 56.287 0.031 0.000 0.842 175 K CB 1.640 34.165 32.500 0.042 0.000 1.359 175 K HN 0.297 nan 8.250 nan 0.000 0.441 176 P HA 0.121 nan 4.420 nan 0.000 0.270 176 P C 0.295 177.632 177.300 0.061 0.000 1.223 176 P CA -0.127 62.992 63.100 0.032 0.000 0.785 176 P CB 0.911 32.611 31.700 -0.001 0.000 0.923 177 K N 0.175 120.606 120.400 0.052 0.000 2.015 177 K HA -0.103 4.218 4.320 0.001 0.000 0.216 177 K C 0.860 177.516 176.600 0.093 0.000 1.052 177 K CA 1.362 57.696 56.287 0.079 0.000 0.937 177 K CB -0.317 32.211 32.500 0.047 0.000 0.719 177 K HN 0.412 nan 8.250 nan 0.000 0.446 178 L N -2.373 118.837 121.223 -0.021 0.000 2.309 178 L HA 0.416 4.757 4.340 0.001 0.000 0.261 178 L C 0.828 177.392 176.870 -0.510 0.000 1.021 178 L CA -0.302 54.413 54.840 -0.208 0.000 0.823 178 L CB 2.175 44.149 42.059 -0.141 0.000 1.366 178 L HN 0.501 nan 8.230 nan 0.000 0.423 179 G N 0.710 108.738 108.800 -1.287 0.000 2.238 179 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 179 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 179 G C -0.133 174.552 174.900 -0.359 0.000 0.996 179 G CA -0.540 44.050 45.100 -0.850 0.000 0.632 179 G HN 0.301 nan 8.290 nan 0.000 0.503 180 L N 2.456 123.616 121.223 -0.105 0.000 2.395 180 L HA 0.556 4.897 4.340 0.001 0.000 0.269 180 L C 1.487 178.532 176.870 0.291 0.000 1.133 180 L CA -0.035 54.895 54.840 0.150 0.000 0.812 180 L CB 1.425 43.665 42.059 0.302 0.000 1.125 180 L HN 0.473 nan 8.230 nan 0.000 0.452 181 S N 1.508 117.338 115.700 0.217 0.000 2.624 181 S HA 0.319 4.790 4.470 0.001 0.000 0.263 181 S C 1.035 175.755 174.600 0.201 0.000 1.287 181 S CA -0.153 58.169 58.200 0.203 0.000 0.990 181 S CB 1.534 64.799 63.200 0.109 0.000 0.950 181 S HN 0.696 nan 8.310 nan 0.000 0.561 182 A N 1.193 124.120 122.820 0.179 0.000 1.877 182 A HA -0.107 4.214 4.320 0.001 0.000 0.216 182 A C 2.172 179.821 177.584 0.108 0.000 1.186 182 A CA 1.855 54.040 52.037 0.246 0.000 0.620 182 A CB -0.962 18.267 19.000 0.381 0.000 0.822 182 A HN 0.944 nan 8.150 nan 0.000 0.443 183 K N -0.621 119.601 120.400 -0.298 0.000 2.097 183 K HA -0.135 4.186 4.320 0.001 0.000 0.205 183 K C 1.579 178.003 176.600 -0.294 0.000 1.050 183 K CA 1.362 57.150 56.287 -0.831 0.000 0.938 183 K CB -0.159 31.777 32.500 -0.941 0.000 0.718 183 K HN 0.394 nan 8.250 nan 0.000 0.442 184 N N -0.094 118.551 118.700 -0.092 0.000 2.309 184 N HA -0.153 4.587 4.740 0.001 0.000 0.182 184 N C 1.453 176.995 175.510 0.052 0.000 1.018 184 N CA 0.857 53.901 53.050 -0.011 0.000 0.876 184 N CB -0.203 38.302 38.487 0.029 0.000 0.972 184 N HN 0.249 nan 8.380 nan 0.000 0.434 185 Y N 1.263 121.562 120.300 -0.002 0.000 2.163 185 Y HA -0.061 4.490 4.550 0.001 0.000 0.288 185 Y C 2.439 178.342 175.900 0.006 0.000 1.136 185 Y CA 1.730 59.853 58.100 0.038 0.000 1.147 185 Y CB -0.624 37.892 38.460 0.093 0.000 0.987 185 Y HN 0.042 nan 8.280 nan 0.000 0.509 186 G N -0.495 108.389 108.800 0.140 0.000 2.422 186 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 186 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 186 G C 1.760 176.691 174.900 0.050 0.000 1.146 186 G CA 0.835 45.986 45.100 0.084 0.000 0.769 186 G HN 0.355 nan 8.290 nan 0.000 0.547 187 R N 0.598 121.105 120.500 0.012 0.000 2.083 187 R HA 0.008 4.349 4.340 0.001 0.000 0.237 187 R C 2.792 179.123 176.300 0.052 0.000 1.137 187 R CA 1.679 57.809 56.100 0.049 0.000 0.951 187 R CB -0.462 29.838 30.300 0.001 0.000 0.851 187 R HN 0.250 nan 8.270 nan 0.000 0.434 188 A N 0.370 123.176 122.820 -0.023 0.000 1.902 188 A HA -0.087 4.234 4.320 0.001 0.000 0.217 188 A C 2.304 179.849 177.584 -0.066 0.000 1.181 188 A CA 1.586 53.584 52.037 -0.065 0.000 0.623 188 A CB -0.556 18.361 19.000 -0.139 0.000 0.818 188 A HN 0.244 nan 8.150 nan 0.000 0.443 189 V N -1.056 118.818 119.914 -0.067 0.000 2.295 189 V HA -0.288 3.832 4.120 0.001 0.000 0.246 189 V C 2.402 178.514 176.094 0.029 0.000 1.049 189 V CA 2.188 64.472 62.300 -0.026 0.000 1.024 189 V CB -1.062 30.719 31.823 -0.069 0.000 0.648 189 V HN 0.753 nan 8.190 nan 0.000 0.447 190 Y N 1.480 121.760 120.300 -0.033 0.000 2.145 190 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 190 Y C 2.539 178.432 175.900 -0.012 0.000 1.145 190 Y CA 1.885 59.977 58.100 -0.014 0.000 1.148 190 Y CB -0.372 38.086 38.460 -0.004 0.000 0.981 190 Y HN 0.257 nan 8.280 nan 0.000 0.507 191 E N -0.273 119.696 120.200 -0.384 0.000 2.077 191 E HA -0.204 4.147 4.350 0.001 0.000 0.193 191 E C 2.508 178.940 176.600 -0.280 0.000 0.989 191 E CA 1.374 57.508 56.400 -0.444 0.000 0.800 191 E CB -0.958 28.625 29.700 -0.195 0.000 0.746 191 E HN 0.550 nan 8.360 nan 0.000 0.452 192 C N 0.706 119.910 119.300 -0.160 0.000 2.442 192 C HA -0.092 4.368 4.460 0.001 0.000 0.279 192 C C 2.900 177.827 174.990 -0.105 0.000 1.237 192 C CA 0.467 59.423 59.018 -0.102 0.000 1.722 192 C CB -1.204 26.504 27.740 -0.054 0.000 2.056 192 C HN 0.372 nan 8.230 nan 0.000 0.469 193 L N 1.294 122.466 121.223 -0.085 0.000 2.079 193 L HA -0.186 4.154 4.340 0.001 0.000 0.210 193 L C 2.864 179.683 176.870 -0.085 0.000 1.081 193 L CA 1.942 56.746 54.840 -0.060 0.000 0.752 193 L CB -0.823 41.235 42.059 -0.002 0.000 0.896 193 L HN 0.502 nan 8.230 nan 0.000 0.433 194 R N 0.626 121.031 120.500 -0.159 0.000 2.237 194 R HA -0.072 4.269 4.340 0.001 0.000 0.219 194 R C 1.859 178.087 176.300 -0.120 0.000 1.080 194 R CA 1.274 57.285 56.100 -0.148 0.000 0.995 194 R CB -0.635 29.474 30.300 -0.318 0.000 0.875 194 R HN 0.276 nan 8.270 nan 0.000 0.462 195 G N -0.670 108.052 108.800 -0.130 0.000 2.880 195 G HA2 0.255 4.215 3.960 0.001 0.000 0.209 195 G HA3 0.255 4.215 3.960 0.001 0.000 0.209 195 G C 0.894 175.748 174.900 -0.077 0.000 1.157 195 G CA 0.282 45.321 45.100 -0.102 0.000 0.779 195 G HN 0.576 nan 8.290 nan 0.000 0.539 196 G N -0.728 108.029 108.800 -0.071 0.000 2.485 196 G HA2 -0.168 3.792 3.960 0.001 0.000 0.181 196 G HA3 -0.168 3.792 3.960 0.001 0.000 0.181 196 G C 0.298 175.154 174.900 -0.073 0.000 0.999 196 G CA -0.365 44.697 45.100 -0.063 0.000 0.721 196 G HN 0.305 nan 8.290 nan 0.000 0.486 197 L N 1.656 122.834 121.223 -0.075 0.000 2.397 197 L HA 0.325 4.665 4.340 0.001 0.000 0.271 197 L C 1.059 177.851 176.870 -0.131 0.000 1.148 197 L CA -0.503 54.292 54.840 -0.074 0.000 0.825 197 L CB 0.639 42.673 42.059 -0.041 0.000 1.117 197 L HN 0.042 nan 8.230 nan 0.000 0.456 198 D N 1.772 122.040 120.400 -0.221 0.000 2.183 198 D HA 0.038 4.679 4.640 0.001 0.000 0.205 198 D C -0.060 175.889 176.300 -0.585 0.000 0.962 198 D CA 1.485 55.192 54.000 -0.489 0.000 0.849 198 D CB 0.332 40.683 40.800 -0.749 0.000 0.978 198 D HN 0.157 nan 8.370 nan 0.000 0.488 199 F N -0.427 119.489 119.950 -0.057 0.000 2.650 199 F HA 0.368 4.896 4.527 0.001 0.000 0.320 199 F C 0.559 176.212 175.800 -0.244 0.000 1.091 199 F CA -0.984 56.920 58.000 -0.159 0.000 0.962 199 F CB 1.628 40.479 39.000 -0.248 0.000 1.363 199 F HN -0.334 nan 8.300 nan 0.000 0.482 203 D N 0.994 121.531 120.400 0.228 0.000 2.368 203 D HA -0.015 4.626 4.640 0.001 0.000 0.240 203 D C 1.518 177.818 176.300 0.000 0.000 1.169 203 D CA 0.028 54.093 54.000 0.108 0.000 0.906 203 D CB 1.069 41.943 40.800 0.123 0.000 1.187 203 D HN 0.401 nan 8.370 nan 0.000 0.435 204 E N 2.239 122.325 120.200 -0.191 0.000 2.171 204 E HA -0.265 4.086 4.350 0.001 0.000 0.197 204 E C 0.742 177.233 176.600 -0.180 0.000 0.997 204 E CA 1.256 57.423 56.400 -0.387 0.000 0.810 204 E CB -0.453 28.609 29.700 -1.063 0.000 0.738 204 E HN 0.501 nan 8.360 nan 0.000 0.467 205 N N 1.037 119.684 118.700 -0.089 0.000 2.398 205 N HA -0.003 4.738 4.740 0.001 0.000 0.188 205 N C 0.072 175.609 175.510 0.046 0.000 1.122 205 N CA -0.019 53.018 53.050 -0.022 0.000 0.866 205 N CB 0.072 38.559 38.487 0.001 0.000 0.970 205 N HN -0.037 nan 8.380 nan 0.000 0.462 206 V N 1.909 121.863 119.914 0.066 0.000 2.356 206 V HA 0.179 4.300 4.120 0.001 0.000 0.258 206 V C 0.280 176.415 176.094 0.069 0.000 1.065 206 V CA -0.212 62.147 62.300 0.099 0.000 0.935 206 V CB -0.454 31.436 31.823 0.112 0.000 1.061 206 V HN 0.306 nan 8.190 nan 0.000 0.484 207 N N 2.597 121.323 118.700 0.044 0.000 3.039 207 N HA 0.246 4.986 4.740 0.001 0.000 0.188 207 N C -0.137 175.403 175.510 0.051 0.000 1.310 207 N CA -0.300 52.773 53.050 0.038 0.000 1.111 207 N CB 0.571 39.054 38.487 -0.007 0.000 1.311 207 N HN 0.496 nan 8.380 nan 0.000 0.490 208 S N 0.243 115.944 115.700 0.001 0.000 2.720 208 S HA 0.438 4.909 4.470 0.001 0.000 0.278 208 S C -1.789 172.729 174.600 -0.136 0.000 1.172 208 S CA -0.440 57.761 58.200 0.002 0.000 1.019 208 S CB 1.123 64.443 63.200 0.200 0.000 1.049 208 S HN 0.256 nan 8.310 nan 0.000 0.483 209 Q N 3.422 123.013 119.800 -0.349 0.000 2.605 209 Q HA 0.507 4.847 4.340 0.001 0.000 0.296 209 Q C -2.121 173.588 176.000 -0.484 0.000 1.056 209 Q CA -1.800 53.725 55.803 -0.463 0.000 0.778 209 Q CB 1.359 29.655 28.738 -0.738 0.000 1.497 209 Q HN 0.270 nan 8.270 nan 0.000 0.443 210 P HA -0.182 nan 4.420 nan 0.000 0.216 210 P C 0.596 177.830 177.300 -0.110 0.000 1.150 210 P CA 1.385 64.403 63.100 -0.138 0.000 0.843 210 P CB 0.046 31.739 31.700 -0.013 0.000 0.787 211 F N -2.336 117.624 119.950 0.017 0.000 2.558 211 F HA 0.258 4.785 4.527 0.001 0.000 0.298 211 F C 0.936 176.750 175.800 0.023 0.000 1.119 211 F CA 0.172 58.185 58.000 0.022 0.000 1.451 211 F CB -0.638 38.379 39.000 0.028 0.000 1.091 211 F HN -0.170 nan 8.300 nan 0.000 0.563 212 M N 1.286 120.646 119.600 -0.399 0.000 2.387 212 M HA 0.332 4.812 4.480 0.001 0.000 0.215 212 M C -1.481 174.663 176.300 -0.261 0.000 0.973 212 M CA -0.523 54.669 55.300 -0.179 0.000 0.924 212 M CB 0.990 33.606 32.600 0.028 0.000 2.471 212 M HN -0.204 nan 8.290 nan 0.000 0.445 213 R N 3.854 124.257 120.500 -0.163 0.000 2.490 213 R HA 0.247 4.587 4.340 0.001 0.000 0.278 213 R C 1.102 177.313 176.300 -0.148 0.000 1.069 213 R CA -0.180 55.815 56.100 -0.174 0.000 1.080 213 R CB 0.555 30.721 30.300 -0.224 0.000 1.030 213 R HN 0.955 nan 8.270 nan 0.000 0.491 214 W N 4.519 125.712 121.300 -0.179 0.000 2.317 214 W HA -0.222 4.439 4.660 0.001 0.000 0.318 214 W C 1.192 177.526 176.519 -0.309 0.000 1.227 214 W CA 0.903 58.116 57.345 -0.219 0.000 1.269 214 W CB -0.590 28.656 29.460 -0.357 0.000 1.155 214 W HN 0.583 nan 8.180 nan 0.000 0.484 215 R N 1.051 120.705 120.500 -1.409 0.000 2.127 215 R HA -0.164 4.176 4.340 0.001 0.000 0.238 215 R C 1.890 177.925 176.300 -0.441 0.000 1.134 215 R CA 2.188 57.568 56.100 -1.199 0.000 0.975 215 R CB -0.404 29.001 30.300 -1.491 0.000 0.865 215 R HN 0.043 nan 8.270 nan 0.000 0.447 216 D N -0.253 119.946 120.400 -0.335 0.000 2.117 216 D HA -0.188 4.452 4.640 0.001 0.000 0.197 216 D C 1.858 178.178 176.300 0.034 0.000 0.987 216 D CA 1.044 54.946 54.000 -0.164 0.000 0.829 216 D CB -0.208 40.566 40.800 -0.043 0.000 0.961 216 D HN 0.268 nan 8.370 nan 0.000 0.460 217 R N -0.181 120.410 120.500 0.151 0.000 2.073 217 R HA -0.148 4.193 4.340 0.001 0.000 0.234 217 R C 2.238 178.753 176.300 0.358 0.000 1.134 217 R CA 1.027 57.301 56.100 0.290 0.000 0.952 217 R CB -0.354 30.088 30.300 0.236 0.000 0.850 217 R HN 0.019 nan 8.270 nan 0.000 0.433 218 F N 0.797 120.795 119.950 0.080 0.000 2.126 218 F HA -0.191 4.337 4.527 0.001 0.000 0.299 218 F C 2.093 177.908 175.800 0.025 0.000 1.096 218 F CA 1.031 59.092 58.000 0.101 0.000 1.255 218 F CB -0.718 38.393 39.000 0.186 0.000 0.997 218 F HN 0.055 nan 8.300 nan 0.000 0.479 219 L N -1.532 119.760 121.223 0.115 0.000 2.027 219 L HA -0.177 4.164 4.340 0.001 0.000 0.206 219 L C 2.289 179.126 176.870 -0.054 0.000 1.074 219 L CA 1.540 56.347 54.840 -0.056 0.000 0.745 219 L CB -1.041 40.857 42.059 -0.269 0.000 0.898 219 L HN -0.044 nan 8.230 nan 0.000 0.433 220 F N -1.382 118.606 119.950 0.063 0.000 2.186 220 F HA -0.158 4.370 4.527 0.001 0.000 0.299 220 F C 2.427 178.236 175.800 0.014 0.000 1.090 220 F CA 0.961 58.986 58.000 0.042 0.000 1.307 220 F CB -1.108 37.926 39.000 0.056 0.000 1.019 220 F HN -0.185 nan 8.300 nan 0.000 0.489 221 V N -0.153 119.864 119.914 0.172 0.000 2.407 221 V HA -0.291 3.829 4.120 0.001 0.000 0.248 221 V C 2.578 178.640 176.094 -0.053 0.000 1.055 221 V CA 1.620 63.912 62.300 -0.014 0.000 1.049 221 V CB -1.320 30.399 31.823 -0.172 0.000 0.662 221 V HN 0.346 nan 8.190 nan 0.000 0.455 222 A N -0.516 122.286 122.820 -0.030 0.000 1.883 222 A HA -0.292 4.028 4.320 0.001 0.000 0.217 222 A C 2.303 179.841 177.584 -0.076 0.000 1.186 222 A CA 2.089 54.056 52.037 -0.117 0.000 0.624 222 A CB -0.535 18.481 19.000 0.027 0.000 0.822 222 A HN 0.601 nan 8.150 nan 0.000 0.444 223 E N -0.275 119.969 120.200 0.073 0.000 2.077 223 E HA -0.151 4.200 4.350 0.001 0.000 0.193 223 E C 2.199 178.840 176.600 0.068 0.000 0.989 223 E CA 1.026 57.499 56.400 0.122 0.000 0.800 223 E CB -0.234 29.549 29.700 0.138 0.000 0.746 223 E HN 0.549 nan 8.360 nan 0.000 0.452 224 A N 1.107 123.958 122.820 0.051 0.000 1.902 224 A HA -0.167 4.153 4.320 0.001 0.000 0.217 224 A C 2.155 179.785 177.584 0.076 0.000 1.181 224 A CA 1.244 53.327 52.037 0.077 0.000 0.623 224 A CB -0.612 18.449 19.000 0.102 0.000 0.818 224 A HN 0.296 nan 8.150 nan 0.000 0.443 225 I N -1.686 118.856 120.570 -0.047 0.000 2.127 225 I HA -0.303 3.868 4.170 0.001 0.000 0.241 225 I C 2.389 178.482 176.117 -0.040 0.000 1.075 225 I CA 1.605 62.842 61.300 -0.105 0.000 1.334 225 I CB -0.494 37.313 38.000 -0.322 0.000 1.040 225 I HN 0.392 nan 8.210 nan 0.000 0.405 226 Y N 0.757 121.099 120.300 0.070 0.000 2.293 226 Y HA -0.208 4.343 4.550 0.001 0.000 0.291 226 Y C 2.523 178.451 175.900 0.047 0.000 1.137 226 Y CA 1.064 59.196 58.100 0.052 0.000 1.202 226 Y CB -0.756 37.726 38.460 0.037 0.000 0.990 226 Y HN 0.134 nan 8.280 nan 0.000 0.537 227 K N 0.259 120.761 120.400 0.170 0.000 2.025 227 K HA -0.116 4.204 4.320 0.001 0.000 0.207 227 K C 2.315 179.026 176.600 0.184 0.000 1.049 227 K CA 1.140 57.477 56.287 0.083 0.000 0.933 227 K CB -0.256 32.158 32.500 -0.144 0.000 0.714 227 K HN 0.193 nan 8.250 nan 0.000 0.438 228 A N 1.064 124.045 122.820 0.268 0.000 1.933 228 A HA -0.229 4.091 4.320 0.001 0.000 0.218 228 A C 2.089 179.759 177.584 0.144 0.000 1.175 228 A CA 1.687 53.878 52.037 0.255 0.000 0.628 228 A CB -0.601 18.515 19.000 0.194 0.000 0.814 228 A HN 0.580 nan 8.150 nan 0.000 0.444 229 Q N -0.612 119.269 119.800 0.135 0.000 2.079 229 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 229 Q C 2.155 178.215 176.000 0.100 0.000 0.974 229 Q CA 1.444 57.313 55.803 0.110 0.000 0.840 229 Q CB -0.336 28.491 28.738 0.148 0.000 0.898 229 Q HN 0.586 nan 8.270 nan 0.000 0.430 230 A N 0.731 123.619 122.820 0.114 0.000 1.933 230 A HA -0.233 4.087 4.320 0.001 0.000 0.218 230 A C 1.889 179.517 177.584 0.074 0.000 1.175 230 A CA 1.629 53.716 52.037 0.082 0.000 0.628 230 A CB -0.622 18.423 19.000 0.075 0.000 0.814 230 A HN 0.616 nan 8.150 nan 0.000 0.444 231 E N -0.467 119.792 120.200 0.097 0.000 2.047 231 E HA -0.162 4.188 4.350 0.001 0.000 0.191 231 E C 2.082 178.720 176.600 0.064 0.000 0.987 231 E CA 1.817 58.273 56.400 0.094 0.000 0.799 231 E CB -0.078 29.714 29.700 0.153 0.000 0.752 231 E HN 0.736 nan 8.360 nan 0.000 0.449 232 T N -3.747 110.842 114.554 0.057 0.000 3.035 232 T HA 0.204 4.555 4.350 0.001 0.000 0.259 232 T C 1.575 176.290 174.700 0.025 0.000 1.078 232 T CA 0.740 62.859 62.100 0.031 0.000 1.132 232 T CB 0.390 69.267 68.868 0.016 0.000 0.900 232 T HN 0.348 nan 8.240 nan 0.000 0.480 233 G N 1.195 110.015 108.800 0.032 0.000 2.157 233 G HA2 -0.200 3.761 3.960 0.001 0.000 0.248 233 G HA3 -0.200 3.761 3.960 0.001 0.000 0.248 233 G C -0.274 174.637 174.900 0.018 0.000 0.979 233 G CA 0.142 45.258 45.100 0.027 0.000 0.650 233 G HN 0.677 nan 8.290 nan 0.000 0.529 234 E N -0.207 120.000 120.200 0.011 0.000 2.212 234 E HA 0.531 4.882 4.350 0.001 0.000 0.268 234 E C 0.202 176.798 176.600 -0.007 0.000 0.902 234 E CA -1.073 55.321 56.400 -0.010 0.000 0.779 234 E CB 2.660 32.340 29.700 -0.034 0.000 1.172 234 E HN 0.071 nan 8.360 nan 0.000 0.409 235 V N 3.672 123.575 119.914 -0.017 0.000 2.694 235 V HA -0.021 4.100 4.120 0.001 0.000 0.306 235 V C 0.311 176.382 176.094 -0.038 0.000 1.054 235 V CA 0.501 62.800 62.300 -0.001 0.000 1.161 235 V CB 0.035 31.855 31.823 -0.004 0.000 0.916 235 V HN 0.529 nan 8.190 nan 0.000 0.490 236 K N 2.831 123.237 120.400 0.009 0.000 2.395 236 K HA 0.838 5.158 4.320 0.001 0.000 0.247 236 K C -0.012 176.640 176.600 0.087 0.000 0.973 236 K CA -0.411 55.873 56.287 -0.005 0.000 0.828 236 K CB 2.418 34.929 32.500 0.017 0.000 1.272 236 K HN 0.863 nan 8.250 nan 0.000 0.439 237 G N -0.111 108.804 108.800 0.191 0.000 2.692 237 G HA2 0.477 4.438 3.960 0.001 0.000 0.291 237 G HA3 0.477 4.438 3.960 0.001 0.000 0.291 237 G C -2.043 173.074 174.900 0.361 0.000 1.423 237 G CA -0.416 44.897 45.100 0.356 0.000 0.843 237 G HN 0.631 nan 8.290 nan 0.000 0.486 238 H N -0.420 118.722 119.070 0.119 0.000 3.017 238 H HA 0.504 5.061 4.556 0.001 0.000 0.340 238 H C -1.284 174.055 175.328 0.018 0.000 1.014 238 H CA -0.786 55.251 56.048 -0.018 0.000 1.341 238 H CB 0.862 30.611 29.762 -0.021 0.000 1.739 238 H HN 0.404 nan 8.280 nan 0.000 0.506 239 Y N 5.490 125.530 120.300 -0.434 0.000 2.730 239 Y HA 0.123 4.674 4.550 0.001 0.000 0.354 239 Y C 0.211 175.993 175.900 -0.197 0.000 1.139 239 Y CA -0.603 57.313 58.100 -0.307 0.000 1.516 239 Y CB -0.596 37.662 38.460 -0.336 0.000 1.204 239 Y HN 0.439 nan 8.280 nan 0.000 0.520 240 L N 4.331 125.569 121.223 0.026 0.000 2.313 240 L HA 0.166 4.507 4.340 0.001 0.000 0.282 240 L C 0.651 177.522 176.870 0.001 0.000 1.092 240 L CA -0.304 54.457 54.840 -0.133 0.000 0.831 240 L CB 0.362 41.966 42.059 -0.759 0.000 1.159 240 L HN 0.552 nan 8.230 nan 0.000 0.442 241 N N 2.286 121.074 118.700 0.145 0.000 2.452 241 N HA 0.124 4.865 4.740 0.001 0.000 0.266 241 N C 0.357 176.002 175.510 0.225 0.000 1.175 241 N CA 0.135 53.294 53.050 0.182 0.000 0.945 241 N CB 1.760 40.340 38.487 0.156 0.000 1.063 241 N HN 0.718 nan 8.380 nan 0.000 0.472 242 A N 2.632 125.539 122.820 0.146 0.000 2.348 242 A HA 0.110 4.431 4.320 0.001 0.000 0.224 242 A C 0.682 178.287 177.584 0.034 0.000 1.227 242 A CA -0.078 51.987 52.037 0.048 0.000 0.885 242 A CB -0.130 18.872 19.000 0.003 0.000 0.933 242 A HN 0.559 nan 8.150 nan 0.000 0.506 243 T N 1.882 116.509 114.554 0.122 0.000 2.908 243 T HA 0.442 4.792 4.350 0.001 0.000 0.301 243 T C 0.240 174.933 174.700 -0.011 0.000 1.019 243 T CA 0.997 63.161 62.100 0.107 0.000 1.152 243 T CB 0.619 69.481 68.868 -0.011 0.000 0.966 243 T HN 0.751 nan 8.240 nan 0.000 0.540 244 A N 2.443 125.252 122.820 -0.018 0.000 2.568 244 A HA 0.804 5.125 4.320 0.001 0.000 0.291 244 A C 1.288 178.842 177.584 -0.050 0.000 1.159 244 A CA -0.280 51.713 52.037 -0.073 0.000 0.679 244 A CB 0.568 19.481 19.000 -0.146 0.000 1.285 244 A HN 0.750 nan 8.150 nan 0.000 0.428 245 G N -0.771 107.995 108.800 -0.056 0.000 2.421 245 G HA2 0.337 4.298 3.960 0.001 0.000 0.217 245 G HA3 0.337 4.298 3.960 0.001 0.000 0.217 245 G C 0.718 175.595 174.900 -0.038 0.000 1.143 245 G CA 1.851 46.926 45.100 -0.041 0.000 0.784 245 G HN 1.641 nan 8.290 nan 0.000 0.541 246 T N -4.270 110.253 114.554 -0.051 0.000 2.901 246 T HA 0.312 4.663 4.350 0.001 0.000 0.293 246 T C 0.873 175.533 174.700 -0.067 0.000 1.084 246 T CA -0.252 61.819 62.100 -0.049 0.000 1.008 246 T CB 1.429 70.270 68.868 -0.046 0.000 1.170 246 T HN -0.077 nan 8.240 nan 0.000 0.509 247 C N 0.601 119.864 119.300 -0.062 0.000 2.435 247 C HA 0.026 4.486 4.460 0.001 0.000 0.279 247 C C 2.605 177.530 174.990 -0.109 0.000 1.321 247 C CA 0.664 59.631 59.018 -0.084 0.000 1.752 247 C CB -1.346 26.355 27.740 -0.065 0.000 1.959 247 C HN 1.002 nan 8.230 nan 0.000 0.500 248 E N 1.086 121.233 120.200 -0.088 0.000 2.077 248 E HA -0.151 4.199 4.350 0.001 0.000 0.193 248 E C 2.198 178.722 176.600 -0.127 0.000 0.989 248 E CA 1.047 57.392 56.400 -0.092 0.000 0.800 248 E CB -0.292 29.372 29.700 -0.060 0.000 0.746 248 E HN 0.536 nan 8.360 nan 0.000 0.452 249 E N -0.023 120.096 120.200 -0.135 0.000 2.107 249 E HA -0.128 4.222 4.350 0.001 0.000 0.191 249 E C 2.006 178.420 176.600 -0.311 0.000 0.982 249 E CA 0.635 56.915 56.400 -0.201 0.000 0.809 249 E CB -0.226 29.373 29.700 -0.167 0.000 0.756 249 E HN 0.339 nan 8.360 nan 0.000 0.459 250 M N -0.194 119.262 119.600 -0.240 0.000 2.117 250 M HA -0.168 4.313 4.480 0.001 0.000 0.262 250 M C 1.888 178.003 176.300 -0.308 0.000 1.065 250 M CA 1.312 56.460 55.300 -0.254 0.000 1.114 250 M CB 0.045 32.533 32.600 -0.188 0.000 1.361 250 M HN 0.010 nan 8.290 nan 0.000 0.408 251 M N 0.196 119.622 119.600 -0.290 0.000 2.175 251 M HA -0.135 4.346 4.480 0.001 0.000 0.264 251 M C 1.881 177.988 176.300 -0.321 0.000 1.063 251 M CA 1.603 56.692 55.300 -0.353 0.000 1.119 251 M CB -1.104 31.320 32.600 -0.293 0.000 1.377 251 M HN 0.272 nan 8.290 nan 0.000 0.415 252 K N -0.103 120.136 120.400 -0.269 0.000 2.103 252 K HA -0.140 4.181 4.320 0.001 0.000 0.207 252 K C 2.131 178.544 176.600 -0.312 0.000 1.048 252 K CA 1.240 57.409 56.287 -0.197 0.000 0.930 252 K CB -0.077 32.352 32.500 -0.119 0.000 0.716 252 K HN 0.338 nan 8.250 nan 0.000 0.444 253 R N 0.125 120.244 120.500 -0.635 0.000 2.073 253 R HA -0.015 4.325 4.340 0.001 0.000 0.229 253 R C 2.377 178.643 176.300 -0.056 0.000 1.120 253 R CA 1.101 56.766 56.100 -0.726 0.000 0.967 253 R CB -0.271 29.497 30.300 -0.887 0.000 0.862 253 R HN 0.148 nan 8.270 nan 0.000 0.436 254 A N 1.209 123.946 122.820 -0.138 0.000 1.930 254 A HA -0.018 4.303 4.320 0.001 0.000 0.217 254 A C 1.397 179.012 177.584 0.052 0.000 1.175 254 A CA 0.710 52.715 52.037 -0.053 0.000 0.627 254 A CB -0.357 18.454 19.000 -0.315 0.000 0.815 254 A HN 0.041 nan 8.150 nan 0.000 0.443 258 K N 0.503 121.038 120.400 0.226 0.000 2.026 258 K HA -0.173 4.147 4.320 0.001 0.000 0.208 258 K C 1.336 178.033 176.600 0.162 0.000 1.048 258 K CA 1.828 58.231 56.287 0.193 0.000 0.929 258 K CB -0.133 32.509 32.500 0.237 0.000 0.713 258 K HN 0.363 nan 8.250 nan 0.000 0.439 259 E N 0.756 121.058 120.200 0.170 0.000 2.268 259 E HA -0.130 4.221 4.350 0.001 0.000 0.195 259 E C 1.925 178.610 176.600 0.142 0.000 0.995 259 E CA 0.765 57.249 56.400 0.140 0.000 0.836 259 E CB 0.008 29.787 29.700 0.132 0.000 0.763 259 E HN 0.429 nan 8.360 nan 0.000 0.491 260 L N -0.570 120.757 121.223 0.175 0.000 2.558 260 L HA 0.124 4.465 4.340 0.001 0.000 0.225 260 L C 1.329 178.339 176.870 0.233 0.000 1.128 260 L CA 0.418 55.374 54.840 0.194 0.000 0.868 260 L CB -0.064 42.116 42.059 0.202 0.000 1.006 260 L HN 0.191 nan 8.230 nan 0.000 0.454 261 G N 0.851 109.766 108.800 0.191 0.000 2.153 261 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 261 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 261 G C 0.403 175.442 174.900 0.231 0.000 0.994 261 G CA 0.333 45.551 45.100 0.196 0.000 0.698 261 G HN 0.254 nan 8.290 nan 0.000 0.521 262 V N -2.200 117.816 119.914 0.170 0.000 3.003 262 V HA 0.658 4.779 4.120 0.001 0.000 0.305 262 V C 0.134 176.280 176.094 0.086 0.000 1.078 262 V CA -0.794 61.559 62.300 0.088 0.000 1.083 262 V CB 1.137 32.960 31.823 0.000 0.000 1.039 262 V HN 0.100 nan 8.190 nan 0.000 0.481 263 P HA 0.245 nan 4.420 nan 0.000 0.230 263 P C 0.132 177.453 177.300 0.034 0.000 1.168 263 P CA 0.790 63.931 63.100 0.069 0.000 0.793 263 P CB 0.669 32.435 31.700 0.111 0.000 0.851 264 I N -0.257 120.334 120.570 0.036 0.000 2.775 264 I HA 0.374 4.544 4.170 0.001 0.000 0.295 264 I C -1.246 174.865 176.117 -0.010 0.000 1.287 264 I CA -1.579 59.708 61.300 -0.022 0.000 1.029 264 I CB 2.453 40.398 38.000 -0.093 0.000 1.282 264 I HN -0.239 nan 8.210 nan 0.000 0.426 265 I N 4.181 124.729 120.570 -0.037 0.000 3.206 265 I HA 0.694 4.865 4.170 0.001 0.000 0.313 265 I C -0.981 175.128 176.117 -0.013 0.000 1.103 265 I CA -0.977 60.321 61.300 -0.005 0.000 0.985 265 I CB 2.220 40.237 38.000 0.029 0.000 1.240 265 I HN 0.717 nan 8.210 nan 0.000 0.464 266 M N 1.103 120.741 119.600 0.064 0.000 2.658 266 M HA 0.605 5.086 4.480 0.001 0.000 0.295 266 M C -1.480 174.923 176.300 0.170 0.000 1.248 266 M CA -0.577 54.791 55.300 0.113 0.000 0.843 266 M CB 2.585 35.328 32.600 0.238 0.000 1.749 266 M HN 0.784 nan 8.290 nan 0.000 0.464 267 H N 0.259 119.343 119.070 0.025 0.000 2.974 267 H HA 0.301 4.858 4.556 0.001 0.000 0.366 267 H C -1.828 173.526 175.328 0.044 0.000 1.155 267 H CA -0.557 55.499 56.048 0.014 0.000 1.186 267 H CB 2.112 31.867 29.762 -0.012 0.000 1.799 267 H HN 0.862 nan 8.280 nan 0.000 0.541 268 D N 5.510 125.614 120.400 -0.493 0.000 2.468 268 D HA -0.012 4.629 4.640 0.001 0.000 0.218 268 D C 1.113 177.097 176.300 -0.527 0.000 1.155 268 D CA -0.189 53.622 54.000 -0.315 0.000 0.924 268 D CB 0.061 40.713 40.800 -0.247 0.000 1.029 268 D HN 0.544 nan 8.370 nan 0.000 0.515 269 Y N 1.178 121.202 120.300 -0.460 0.000 2.256 269 Y HA -0.163 4.388 4.550 0.001 0.000 0.288 269 Y C 1.325 176.950 175.900 -0.459 0.000 1.155 269 Y CA 1.105 58.979 58.100 -0.376 0.000 1.203 269 Y CB -0.526 37.797 38.460 -0.228 0.000 0.980 269 Y HN 0.245 nan 8.280 nan 0.000 0.530 270 L N 0.334 121.021 121.223 -0.894 0.000 2.162 270 L HA -0.059 4.281 4.340 0.001 0.000 0.205 270 L C 2.638 179.243 176.870 -0.443 0.000 1.086 270 L CA 1.527 55.868 54.840 -0.833 0.000 0.778 270 L CB -0.824 40.782 42.059 -0.755 0.000 0.928 270 L HN 0.431 nan 8.230 nan 0.000 0.446 271 T N -3.498 110.860 114.554 -0.327 0.000 2.942 271 T HA -0.003 4.347 4.350 0.001 0.000 0.265 271 T C 1.846 176.432 174.700 -0.189 0.000 1.062 271 T CA 0.835 62.805 62.100 -0.216 0.000 1.139 271 T CB -0.404 68.364 68.868 -0.167 0.000 0.883 271 T HN 0.324 nan 8.240 nan 0.000 0.468 272 G N 1.233 109.890 108.800 -0.238 0.000 2.411 272 G HA2 0.460 4.421 3.960 0.001 0.000 0.213 272 G HA3 0.460 4.421 3.960 0.001 0.000 0.213 272 G C 0.815 175.682 174.900 -0.056 0.000 1.166 272 G CA 0.181 45.217 45.100 -0.108 0.000 0.802 272 G HN 1.206 nan 8.290 nan 0.000 0.533 273 G N -1.849 106.864 108.800 -0.145 0.000 2.525 273 G HA2 0.014 3.975 3.960 0.001 0.000 0.685 273 G HA3 0.014 3.975 3.960 0.001 0.000 0.685 273 G C 0.071 174.926 174.900 -0.074 0.000 1.285 273 G CA -0.241 44.768 45.100 -0.151 0.000 0.849 273 G HN 0.048 nan 8.290 nan 0.000 0.653 274 F N 0.697 120.651 119.950 0.006 0.000 2.171 274 F HA -0.009 4.519 4.527 0.001 0.000 0.300 274 F C 3.107 178.926 175.800 0.033 0.000 1.090 274 F CA 2.329 60.342 58.000 0.022 0.000 1.293 274 F CB -0.584 38.378 39.000 -0.064 0.000 1.013 274 F HN 0.550 nan 8.300 nan 0.000 0.486 275 T N -0.252 114.423 114.554 0.202 0.000 2.708 275 T HA -0.175 4.176 4.350 0.001 0.000 0.266 275 T C 2.303 177.046 174.700 0.071 0.000 1.037 275 T CA 1.407 63.576 62.100 0.116 0.000 1.146 275 T CB -0.671 68.244 68.868 0.079 0.000 0.865 275 T HN 0.278 nan 8.240 nan 0.000 0.435 276 A N 1.626 124.482 122.820 0.059 0.000 1.930 276 A HA -0.091 4.230 4.320 0.001 0.000 0.217 276 A C 2.157 179.704 177.584 -0.061 0.000 1.175 276 A CA 1.867 53.902 52.037 -0.003 0.000 0.627 276 A CB -0.850 18.164 19.000 0.023 0.000 0.815 276 A HN 0.513 nan 8.150 nan 0.000 0.443 277 N N -0.513 118.224 118.700 0.062 0.000 2.120 277 N HA -0.125 4.616 4.740 0.001 0.000 0.188 277 N C 1.654 177.180 175.510 0.026 0.000 1.024 277 N CA 2.228 55.307 53.050 0.047 0.000 0.852 277 N CB -0.295 38.351 38.487 0.265 0.000 1.003 277 N HN 0.384 nan 8.380 nan 0.000 0.424 278 T N -1.053 113.552 114.554 0.086 0.000 2.746 278 T HA -0.071 4.280 4.350 0.001 0.000 0.267 278 T C 1.988 176.700 174.700 0.021 0.000 1.039 278 T CA 1.364 63.506 62.100 0.069 0.000 1.142 278 T CB -0.415 68.510 68.868 0.096 0.000 0.866 278 T HN 0.165 nan 8.240 nan 0.000 0.444 279 S N 1.190 116.891 115.700 0.001 0.000 2.368 279 S HA -0.020 4.450 4.470 0.001 0.000 0.225 279 S C 1.919 176.512 174.600 -0.012 0.000 1.030 279 S CA 0.674 58.868 58.200 -0.009 0.000 0.999 279 S CB -0.427 62.756 63.200 -0.028 0.000 0.844 279 S HN 0.266 nan 8.310 nan 0.000 0.459 280 L N 1.738 122.914 121.223 -0.079 0.000 2.093 280 L HA 0.086 4.426 4.340 0.001 0.000 0.208 280 L C 2.300 179.173 176.870 0.004 0.000 1.085 280 L CA 1.682 56.471 54.840 -0.085 0.000 0.755 280 L CB -0.953 40.942 42.059 -0.274 0.000 0.904 280 L HN 0.235 nan 8.230 nan 0.000 0.435 281 A N -0.250 122.557 122.820 -0.020 0.000 1.902 281 A HA -0.179 4.142 4.320 0.001 0.000 0.217 281 A C 2.270 179.846 177.584 -0.014 0.000 1.181 281 A CA 2.060 54.086 52.037 -0.019 0.000 0.623 281 A CB -0.836 18.149 19.000 -0.025 0.000 0.818 281 A HN 0.494 nan 8.150 nan 0.000 0.443 282 I N -2.086 118.487 120.570 0.006 0.000 2.226 282 I HA -0.258 3.913 4.170 0.001 0.000 0.245 282 I C 2.463 178.586 176.117 0.010 0.000 1.100 282 I CA 1.722 63.020 61.300 -0.003 0.000 1.374 282 I CB -0.409 37.596 38.000 0.008 0.000 1.057 282 I HN 0.545 nan 8.210 nan 0.000 0.413 283 Y N 1.069 121.339 120.300 -0.050 0.000 2.165 283 Y HA -0.330 4.221 4.550 0.001 0.000 0.286 283 Y C 2.738 178.624 175.900 -0.024 0.000 1.155 283 Y CA 1.655 59.734 58.100 -0.036 0.000 1.164 283 Y CB -0.446 37.990 38.460 -0.041 0.000 0.978 283 Y HN 0.186 nan 8.280 nan 0.000 0.513 284 C N 0.174 119.517 119.300 0.073 0.000 2.425 284 C HA -0.141 4.320 4.460 0.001 0.000 0.277 284 C C 2.748 177.702 174.990 -0.060 0.000 1.280 284 C CA 1.423 60.459 59.018 0.030 0.000 1.744 284 C CB -1.241 26.545 27.740 0.076 0.000 1.989 284 C HN 0.585 nan 8.230 nan 0.000 0.491 285 R N 1.835 122.249 120.500 -0.143 0.000 2.073 285 R HA -0.087 4.254 4.340 0.001 0.000 0.234 285 R C 1.400 177.612 176.300 -0.148 0.000 1.134 285 R CA 1.995 57.959 56.100 -0.227 0.000 0.952 285 R CB -0.812 29.370 30.300 -0.197 0.000 0.850 285 R HN 0.419 nan 8.270 nan 0.000 0.433 286 D N -0.312 119.988 120.400 -0.166 0.000 2.363 286 D HA -0.021 4.620 4.640 0.001 0.000 0.220 286 D C 0.273 176.444 176.300 -0.215 0.000 0.994 286 D CA 0.687 54.584 54.000 -0.171 0.000 0.890 286 D CB 0.062 40.759 40.800 -0.172 0.000 0.906 286 D HN 0.348 nan 8.370 nan 0.000 0.530 287 N N -0.627 117.912 118.700 -0.267 0.000 2.160 287 N HA 0.114 4.855 4.740 0.001 0.000 0.226 287 N C 0.811 176.282 175.510 -0.065 0.000 1.256 287 N CA 0.269 53.177 53.050 -0.237 0.000 0.890 287 N CB 1.846 40.025 38.487 -0.513 0.000 1.116 287 N HN 0.051 nan 8.380 nan 0.000 0.517 288 G N 1.724 110.544 108.800 0.034 0.000 2.221 288 G HA2 -0.271 3.689 3.960 0.001 0.000 0.265 288 G HA3 -0.271 3.689 3.960 0.001 0.000 0.265 288 G C -0.178 174.770 174.900 0.079 0.000 1.041 288 G CA 0.189 45.374 45.100 0.142 0.000 0.807 288 G HN 0.251 nan 8.290 nan 0.000 0.502 289 L N -0.244 121.064 121.223 0.142 0.000 2.309 289 L HA 0.566 4.907 4.340 0.001 0.000 0.282 289 L C 1.063 177.999 176.870 0.110 0.000 1.036 289 L CA -1.057 53.836 54.840 0.087 0.000 0.806 289 L CB 1.364 43.489 42.059 0.111 0.000 1.220 289 L HN 0.070 nan 8.230 nan 0.000 0.429 290 L N 3.721 124.916 121.223 -0.047 0.000 2.397 290 L HA 0.232 4.573 4.340 0.001 0.000 0.271 290 L C -0.439 176.357 176.870 -0.124 0.000 1.148 290 L CA -0.302 54.480 54.840 -0.097 0.000 0.825 290 L CB 1.112 43.039 42.059 -0.220 0.000 1.117 290 L HN 0.386 nan 8.230 nan 0.000 0.456 291 L N 3.352 124.482 121.223 -0.154 0.000 2.345 291 L HA 0.333 4.674 4.340 0.001 0.000 0.274 291 L C -0.477 176.213 176.870 -0.300 0.000 0.999 291 L CA -0.271 54.468 54.840 -0.169 0.000 0.849 291 L CB 0.899 42.910 42.059 -0.080 0.000 1.220 291 L HN 0.447 nan 8.230 nan 0.000 0.422 292 H N 5.344 124.123 119.070 -0.485 0.000 2.580 292 H HA 0.524 5.081 4.556 0.001 0.000 0.322 292 H C -0.817 174.389 175.328 -0.203 0.000 1.082 292 H CA -0.326 55.403 56.048 -0.532 0.000 1.383 292 H CB 0.685 29.839 29.762 -1.012 0.000 1.450 292 H HN 0.502 nan 8.280 nan 0.000 0.505 293 I N 5.888 126.061 120.570 -0.662 0.000 2.378 293 I HA 0.118 4.289 4.170 0.001 0.000 0.291 293 I C 0.093 175.958 176.117 -0.421 0.000 0.992 293 I CA -0.446 60.615 61.300 -0.398 0.000 1.154 293 I CB 0.922 38.706 38.000 -0.360 0.000 1.315 293 I HN 0.725 nan 8.210 nan 0.000 0.448 294 H N 7.450 126.364 119.070 -0.261 0.000 2.473 294 H HA 0.315 4.872 4.556 0.001 0.000 0.327 294 H C 0.328 175.581 175.328 -0.124 0.000 1.105 294 H CA -0.471 55.392 56.048 -0.308 0.000 1.280 294 H CB 1.420 31.067 29.762 -0.191 0.000 1.450 294 H HN 0.581 nan 8.280 nan 0.000 0.492 295 R N 3.173 123.437 120.500 -0.393 0.000 2.752 295 R HA 0.402 4.743 4.340 0.001 0.000 0.279 295 R C 0.133 176.464 176.300 0.051 0.000 1.212 295 R CA -0.428 55.663 56.100 -0.015 0.000 1.169 295 R CB -0.108 30.142 30.300 -0.082 0.000 1.286 295 R HN 0.363 nan 8.270 nan 0.000 0.564 296 A N 1.732 124.691 122.820 0.230 0.000 2.584 296 A HA 0.069 4.389 4.320 0.001 0.000 0.239 296 A C 0.973 178.570 177.584 0.021 0.000 1.043 296 A CA 0.961 53.116 52.037 0.196 0.000 0.756 296 A CB -0.205 18.871 19.000 0.128 0.000 0.963 296 A HN 0.907 nan 8.150 nan 0.000 0.511 297 M N 0.791 120.387 119.600 -0.007 0.000 2.995 297 M HA -0.306 4.175 4.480 0.001 0.000 0.207 297 M C 0.907 177.150 176.300 -0.094 0.000 0.593 297 M CA 2.100 57.352 55.300 -0.080 0.000 0.791 297 M CB -2.222 30.315 32.600 -0.105 0.000 2.827 297 M HN 1.269 nan 8.290 nan 0.000 0.293 298 H N -0.127 118.886 119.070 -0.094 0.000 2.352 298 H HA 0.207 4.764 4.556 0.001 0.000 0.299 298 H C 1.810 177.111 175.328 -0.046 0.000 1.097 298 H CA 2.256 58.274 56.048 -0.050 0.000 1.311 298 H CB -0.701 29.066 29.762 0.008 0.000 1.377 298 H HN 0.536 nan 8.280 nan 0.000 0.504 299 A N 1.106 123.369 122.820 -0.930 0.000 2.070 299 A HA -0.064 4.257 4.320 0.001 0.000 0.220 299 A C 2.531 179.963 177.584 -0.252 0.000 1.159 299 A CA 1.331 53.009 52.037 -0.597 0.000 0.656 299 A CB -0.835 17.813 19.000 -0.587 0.000 0.800 299 A HN 0.380 nan 8.150 nan 0.000 0.453 300 V N -0.316 119.482 119.914 -0.193 0.000 2.594 300 V HA -0.222 3.899 4.120 0.001 0.000 0.253 300 V C 2.158 178.219 176.094 -0.056 0.000 1.069 300 V CA 2.042 64.281 62.300 -0.102 0.000 1.082 300 V CB -0.499 31.274 31.823 -0.084 0.000 0.680 300 V HN 0.618 nan 8.190 nan 0.000 0.469 301 I N 0.438 120.976 120.570 -0.054 0.000 3.172 301 I HA 0.019 4.190 4.170 0.001 0.000 0.278 301 I C 1.641 177.761 176.117 0.005 0.000 1.174 301 I CA 0.880 62.172 61.300 -0.014 0.000 1.445 301 I CB -0.110 37.890 38.000 -0.000 0.000 1.175 301 I HN 0.422 nan 8.210 nan 0.000 0.447 302 D N -0.142 120.258 120.400 0.000 0.000 2.363 302 D HA -0.035 4.606 4.640 0.001 0.000 0.214 302 D C 1.831 178.113 176.300 -0.031 0.000 1.093 302 D CA -0.003 53.998 54.000 0.003 0.000 0.837 302 D CB 0.069 40.902 40.800 0.054 0.000 0.948 302 D HN -0.071 nan 8.370 nan 0.000 0.507 303 R N 0.338 120.814 120.500 -0.040 0.000 2.062 303 R HA 0.040 4.380 4.340 0.001 0.000 0.229 303 R C 0.470 176.782 176.300 0.020 0.000 1.128 303 R CA 1.168 57.250 56.100 -0.031 0.000 0.960 303 R CB -0.267 29.998 30.300 -0.059 0.000 0.855 303 R HN 0.083 nan 8.270 nan 0.000 0.432 304 Q N 0.491 120.318 119.800 0.045 0.000 2.327 304 Q HA 0.052 4.392 4.340 0.001 0.000 0.254 304 Q C 0.457 176.521 176.000 0.107 0.000 0.952 304 Q CA 0.146 55.995 55.803 0.077 0.000 0.884 304 Q CB 1.192 29.985 28.738 0.092 0.000 1.224 304 Q HN 0.252 nan 8.270 nan 0.000 0.422 305 R N 2.520 123.085 120.500 0.108 0.000 2.148 305 R HA -0.097 4.243 4.340 0.001 0.000 0.223 305 R C 1.181 177.556 176.300 0.124 0.000 1.088 305 R CA 1.386 57.561 56.100 0.125 0.000 0.985 305 R CB 0.301 30.667 30.300 0.109 0.000 0.880 305 R HN 0.652 nan 8.270 nan 0.000 0.451 306 N N -1.147 117.630 118.700 0.128 0.000 2.392 306 N HA -0.099 4.641 4.740 0.001 0.000 0.177 306 N C -0.360 175.280 175.510 0.217 0.000 1.066 306 N CA 0.496 53.631 53.050 0.141 0.000 0.895 306 N CB 0.144 38.702 38.487 0.119 0.000 0.988 306 N HN 0.247 nan 8.380 nan 0.000 0.457 307 H N -1.314 117.824 119.070 0.113 0.000 2.974 307 H HA 0.572 5.128 4.556 0.001 0.000 0.366 307 H C 0.167 175.598 175.328 0.172 0.000 1.155 307 H CA 0.518 56.662 56.048 0.161 0.000 1.186 307 H CB 1.636 31.480 29.762 0.136 0.000 1.799 307 H HN 0.324 nan 8.280 nan 0.000 0.541 308 G N 2.258 110.964 108.800 -0.157 0.000 2.341 308 G HA2 -0.041 3.920 3.960 0.001 0.000 0.196 308 G HA3 -0.041 3.920 3.960 0.001 0.000 0.196 308 G C -1.479 173.424 174.900 0.005 0.000 1.231 308 G CA -0.305 44.752 45.100 -0.070 0.000 1.155 308 G HN 0.667 nan 8.290 nan 0.000 0.529 309 I N 0.977 121.541 120.570 -0.010 0.000 2.512 309 I HA 0.323 4.494 4.170 0.001 0.000 0.287 309 I C 0.187 176.352 176.117 0.080 0.000 1.069 309 I CA -0.887 60.420 61.300 0.012 0.000 1.056 309 I CB 1.966 39.927 38.000 -0.064 0.000 1.229 309 I HN 0.696 nan 8.210 nan 0.000 0.429 310 H N 4.755 123.849 119.070 0.039 0.000 2.771 310 H HA 0.005 4.562 4.556 0.001 0.000 0.364 310 H C 0.394 175.796 175.328 0.124 0.000 1.133 310 H CA 0.670 56.780 56.048 0.103 0.000 1.423 310 H CB 1.096 30.913 29.762 0.093 0.000 1.425 310 H HN 0.648 nan 8.280 nan 0.000 0.606 311 F N 4.860 124.628 119.950 -0.302 0.000 2.161 311 F HA -0.213 4.314 4.527 0.001 0.000 0.300 311 F C 2.631 178.410 175.800 -0.035 0.000 1.089 311 F CA 1.784 59.679 58.000 -0.174 0.000 1.282 311 F CB -0.134 38.609 39.000 -0.428 0.000 1.010 311 F HN 0.692 nan 8.300 nan 0.000 0.485 312 R N -0.312 120.308 120.500 0.200 0.000 2.139 312 R HA -0.144 4.197 4.340 0.001 0.000 0.243 312 R C 1.761 178.038 176.300 -0.039 0.000 1.145 312 R CA 1.979 58.120 56.100 0.067 0.000 0.976 312 R CB -1.489 29.004 30.300 0.321 0.000 0.866 312 R HN 0.310 nan 8.270 nan 0.000 0.449 313 V N 1.712 121.640 119.914 0.023 0.000 2.407 313 V HA -0.118 4.002 4.120 0.001 0.000 0.245 313 V C 2.421 178.562 176.094 0.078 0.000 1.041 313 V CA 1.319 63.646 62.300 0.046 0.000 1.040 313 V CB -0.333 31.507 31.823 0.029 0.000 0.671 313 V HN 0.275 nan 8.190 nan 0.000 0.455 314 L N 0.152 121.374 121.223 -0.001 0.000 2.201 314 L HA -0.106 4.235 4.340 0.001 0.000 0.212 314 L C 2.639 179.434 176.870 -0.125 0.000 1.105 314 L CA 1.330 56.227 54.840 0.095 0.000 0.775 314 L CB -0.735 41.385 42.059 0.102 0.000 0.913 314 L HN 0.368 nan 8.230 nan 0.000 0.440 315 A N 0.161 122.634 122.820 -0.580 0.000 1.898 315 A HA -0.142 4.179 4.320 0.001 0.000 0.214 315 A C 2.344 179.813 177.584 -0.191 0.000 1.183 315 A CA 1.112 52.815 52.037 -0.558 0.000 0.622 315 A CB -0.204 18.335 19.000 -0.768 0.000 0.824 315 A HN 0.244 nan 8.150 nan 0.000 0.444 316 K N -0.121 120.260 120.400 -0.031 0.000 2.057 316 K HA -0.094 4.227 4.320 0.001 0.000 0.207 316 K C 2.287 178.940 176.600 0.088 0.000 1.049 316 K CA 1.148 57.547 56.287 0.186 0.000 0.931 316 K CB -0.328 32.312 32.500 0.234 0.000 0.714 316 K HN 0.432 nan 8.250 nan 0.000 0.440 317 A N 1.895 124.744 122.820 0.048 0.000 1.933 317 A HA -0.152 4.169 4.320 0.001 0.000 0.218 317 A C 2.051 179.610 177.584 -0.041 0.000 1.175 317 A CA 1.043 53.040 52.037 -0.068 0.000 0.628 317 A CB -0.514 18.415 19.000 -0.119 0.000 0.814 317 A HN 0.239 nan 8.150 nan 0.000 0.444 318 L N -0.279 120.941 121.223 -0.005 0.000 2.056 318 L HA -0.108 4.233 4.340 0.001 0.000 0.207 318 L C 2.434 179.171 176.870 -0.222 0.000 1.078 318 L CA 2.306 57.028 54.840 -0.196 0.000 0.749 318 L CB -0.912 40.772 42.059 -0.625 0.000 0.901 318 L HN 0.544 nan 8.230 nan 0.000 0.433 319 R N -0.551 119.802 120.500 -0.246 0.000 2.105 319 R HA -0.190 4.151 4.340 0.001 0.000 0.239 319 R C 2.295 178.437 176.300 -0.264 0.000 1.135 319 R CA 1.810 57.715 56.100 -0.325 0.000 0.967 319 R CB -0.101 29.853 30.300 -0.576 0.000 0.861 319 R HN 0.379 nan 8.270 nan 0.000 0.442 320 M N -0.961 118.496 119.600 -0.239 0.000 2.123 320 M HA -0.111 4.370 4.480 0.001 0.000 0.263 320 M C 2.500 178.684 176.300 -0.193 0.000 1.069 320 M CA 1.676 56.742 55.300 -0.390 0.000 1.133 320 M CB -0.193 31.925 32.600 -0.803 0.000 1.356 320 M HN 0.131 nan 8.290 nan 0.000 0.415 321 S N -0.310 115.331 115.700 -0.098 0.000 2.382 321 S HA 0.064 4.535 4.470 0.001 0.000 0.228 321 S C 0.822 175.444 174.600 0.036 0.000 1.027 321 S CA 1.250 59.491 58.200 0.068 0.000 0.991 321 S CB -0.334 62.991 63.200 0.208 0.000 0.823 321 S HN 0.665 nan 8.310 nan 0.000 0.469 322 G N -1.510 107.261 108.800 -0.049 0.000 3.239 322 G HA2 0.420 4.380 3.960 0.001 0.000 0.666 322 G HA3 0.420 4.380 3.960 0.001 0.000 0.666 322 G C -0.322 174.509 174.900 -0.115 0.000 1.313 322 G CA -0.461 44.594 45.100 -0.076 0.000 1.001 322 G HN 1.035 nan 8.290 nan 0.000 0.573 323 G N 0.783 109.495 108.800 -0.147 0.000 2.716 323 G HA2 0.580 4.541 3.960 0.001 0.000 0.299 323 G HA3 0.580 4.541 3.960 0.001 0.000 0.299 323 G C -0.111 174.702 174.900 -0.145 0.000 1.450 323 G CA 0.196 45.195 45.100 -0.168 0.000 0.968 323 G HN 0.338 nan 8.290 nan 0.000 0.566 324 D N -0.030 120.287 120.400 -0.139 0.000 2.213 324 D HA 0.073 4.713 4.640 0.001 0.000 0.205 324 D C 0.514 176.842 176.300 0.047 0.000 0.961 324 D CA 1.132 55.084 54.000 -0.080 0.000 0.853 324 D CB 0.331 41.051 40.800 -0.134 0.000 0.967 324 D HN 0.600 nan 8.370 nan 0.000 0.496 325 H N -1.077 117.879 119.070 -0.191 0.000 2.797 325 H HA 0.568 5.125 4.556 0.001 0.000 0.372 325 H C -1.165 173.987 175.328 -0.293 0.000 1.168 325 H CA -1.106 54.822 56.048 -0.202 0.000 1.163 325 H CB 2.713 32.383 29.762 -0.153 0.000 1.778 325 H HN -0.153 nan 8.280 nan 0.000 0.551 326 L N 1.494 122.665 121.223 -0.088 0.000 2.641 326 L HA 0.173 4.514 4.340 0.001 0.000 0.261 326 L C -1.107 175.766 176.870 0.005 0.000 0.926 326 L CA -0.277 54.498 54.840 -0.109 0.000 0.917 326 L CB 1.323 43.309 42.059 -0.123 0.000 1.361 326 L HN 0.736 nan 8.230 nan 0.000 0.417 327 H N 2.624 121.580 119.070 -0.190 0.000 2.928 327 H HA 0.210 4.767 4.556 0.001 0.000 0.338 327 H C 0.330 175.570 175.328 -0.147 0.000 1.047 327 H CA 0.793 56.728 56.048 -0.188 0.000 1.435 327 H CB 1.000 30.578 29.762 -0.307 0.000 1.428 327 H HN 0.760 nan 8.280 nan 0.000 0.590 328 S N 1.659 117.360 115.700 0.000 0.000 2.666 328 S HA 0.320 4.791 4.470 0.001 0.000 0.239 328 S C 0.925 175.637 174.600 0.186 0.000 1.031 328 S CA 0.057 58.377 58.200 0.199 0.000 1.015 328 S CB 1.110 64.575 63.200 0.441 0.000 0.981 328 S HN 1.103 nan 8.310 nan 0.000 0.547 329 G N 1.222 110.024 108.800 0.002 0.000 2.712 329 G HA2 -0.053 3.908 3.960 0.001 0.000 0.683 329 G HA3 -0.053 3.908 3.960 0.001 0.000 0.683 329 G C 0.252 175.217 174.900 0.108 0.000 1.320 329 G CA 0.220 45.337 45.100 0.028 0.000 0.847 329 G HN 1.016 nan 8.290 nan 0.000 0.553 330 T N -3.562 111.031 114.554 0.065 0.000 2.958 330 T HA 0.473 4.824 4.350 0.001 0.000 0.256 330 T C 1.758 176.516 174.700 0.097 0.000 0.983 330 T CA 1.401 63.557 62.100 0.093 0.000 0.924 330 T CB 0.489 69.298 68.868 -0.098 0.000 1.136 330 T HN 2.305 nan 8.240 nan 0.000 0.506 331 V N 0.710 120.653 119.914 0.049 0.000 0.473 331 V HA -0.330 3.791 4.120 0.001 0.000 0.092 331 V C 2.029 178.133 176.094 0.016 0.000 2.433 331 V CA 1.933 64.248 62.300 0.025 0.000 3.661 331 V CB -1.900 29.919 31.823 -0.007 0.000 0.941 331 V HN 0.737 nan 8.190 nan 0.000 0.987 332 V N -0.857 119.043 119.914 -0.022 0.000 3.608 332 V HA 0.647 4.767 4.120 0.001 0.000 0.269 332 V C 1.313 177.329 176.094 -0.129 0.000 1.245 332 V CA 1.317 63.593 62.300 -0.041 0.000 1.138 332 V CB -0.160 31.633 31.823 -0.049 0.000 0.841 332 V HN 0.930 nan 8.190 nan 0.000 0.451 333 G N 1.461 110.145 108.800 -0.193 0.000 2.489 333 G HA2 0.226 4.187 3.960 0.001 0.000 0.271 333 G HA3 0.226 4.187 3.960 0.001 0.000 0.271 333 G C 0.769 175.431 174.900 -0.397 0.000 1.427 333 G CA 0.066 44.998 45.100 -0.279 0.000 1.057 333 G HN 0.550 nan 8.290 nan 0.000 0.532 334 K N -1.317 118.607 120.400 -0.794 0.000 2.366 334 K HA 0.131 4.451 4.320 0.001 0.000 0.198 334 K C 0.270 176.623 176.600 -0.411 0.000 1.044 334 K CA 0.418 56.104 56.287 -1.002 0.000 0.973 334 K CB -0.221 31.677 32.500 -1.004 0.000 0.767 334 K HN 0.185 nan 8.250 nan 0.000 0.475 335 L N 1.835 122.901 121.223 -0.262 0.000 2.331 335 L HA 0.295 4.635 4.340 0.001 0.000 0.275 335 L C 0.005 176.828 176.870 -0.077 0.000 1.022 335 L CA -0.990 53.761 54.840 -0.148 0.000 0.812 335 L CB 1.758 43.753 42.059 -0.107 0.000 1.257 335 L HN 0.107 nan 8.230 nan 0.000 0.435 336 E N 0.969 121.141 120.200 -0.047 0.000 2.398 336 E HA 0.425 4.776 4.350 0.001 0.000 0.263 336 E C -0.244 176.377 176.600 0.035 0.000 1.046 336 E CA 0.065 56.468 56.400 0.005 0.000 0.908 336 E CB 0.727 30.430 29.700 0.005 0.000 0.963 336 E HN 0.756 nan 8.360 nan 0.000 0.431 337 G N 4.216 113.055 108.800 0.064 0.000 2.902 337 G HA2 -0.041 3.920 3.960 0.001 0.000 0.293 337 G HA3 -0.041 3.920 3.960 0.001 0.000 0.293 337 G C -0.952 173.996 174.900 0.081 0.000 3.296 337 G CA -0.722 44.439 45.100 0.102 0.000 0.614 337 G HN 0.480 nan 8.290 nan 0.000 0.354 338 E N 2.130 122.388 120.200 0.096 0.000 2.414 338 E HA 0.067 4.418 4.350 0.001 0.000 0.263 338 E C 1.499 178.103 176.600 0.007 0.000 1.000 338 E CA -0.374 56.063 56.400 0.063 0.000 0.914 338 E CB 0.874 30.627 29.700 0.089 0.000 0.948 338 E HN 0.582 nan 8.360 nan 0.000 0.444 339 R N 3.545 124.032 120.500 -0.022 0.000 2.103 339 R HA -0.206 4.135 4.340 0.001 0.000 0.234 339 R C 1.509 177.739 176.300 -0.117 0.000 1.132 339 R CA 1.887 57.939 56.100 -0.081 0.000 0.925 339 R CB -0.003 30.258 30.300 -0.065 0.000 0.842 339 R HN 0.518 nan 8.270 nan 0.000 0.430 340 E N 0.095 120.250 120.200 -0.074 0.000 2.085 340 E HA -0.157 4.194 4.350 0.001 0.000 0.194 340 E C 2.119 178.659 176.600 -0.100 0.000 0.994 340 E CA 1.184 57.536 56.400 -0.080 0.000 0.801 340 E CB -0.430 29.244 29.700 -0.044 0.000 0.743 340 E HN 0.231 nan 8.360 nan 0.000 0.453 341 V N 1.332 121.215 119.914 -0.051 0.000 2.343 341 V HA -0.239 3.881 4.120 0.001 0.000 0.247 341 V C 2.334 178.240 176.094 -0.314 0.000 1.051 341 V CA 2.149 64.445 62.300 -0.006 0.000 1.036 341 V CB -0.739 31.215 31.823 0.217 0.000 0.654 341 V HN 0.302 nan 8.190 nan 0.000 0.451 342 T N 0.319 114.588 114.554 -0.475 0.000 2.708 342 T HA -0.121 4.230 4.350 0.001 0.000 0.266 342 T C 1.884 176.066 174.700 -0.862 0.000 1.037 342 T CA 1.469 62.927 62.100 -1.070 0.000 1.146 342 T CB -0.307 68.297 68.868 -0.440 0.000 0.865 342 T HN 0.297 nan 8.240 nan 0.000 0.435 343 L N 0.722 121.676 121.223 -0.449 0.000 2.127 343 L HA -0.056 4.285 4.340 0.001 0.000 0.211 343 L C 2.909 179.652 176.870 -0.213 0.000 1.089 343 L CA 1.247 55.909 54.840 -0.297 0.000 0.757 343 L CB -0.924 41.010 42.059 -0.209 0.000 0.899 343 L HN 0.368 nan 8.230 nan 0.000 0.434 344 G N 0.881 109.550 108.800 -0.217 0.000 2.414 344 G HA2 -0.295 3.666 3.960 0.001 0.000 0.215 344 G HA3 -0.295 3.666 3.960 0.001 0.000 0.215 344 G C 1.262 176.190 174.900 0.048 0.000 1.188 344 G CA 0.852 45.910 45.100 -0.069 0.000 0.783 344 G HN 0.470 nan 8.290 nan 0.000 0.537 345 F N 0.603 120.639 119.950 0.144 0.000 2.558 345 F HA 0.272 4.800 4.527 0.002 0.000 0.298 345 F C 2.092 177.986 175.800 0.155 0.000 1.119 345 F CA -0.270 57.831 58.000 0.169 0.000 1.451 345 F CB -0.851 38.295 39.000 0.244 0.000 1.091 345 F HN -0.007 nan 8.300 nan 0.000 0.563 346 V N 1.202 121.252 119.914 0.226 0.000 2.358 346 V HA -0.229 3.892 4.120 0.001 0.000 0.246 346 V C 2.080 178.274 176.094 0.167 0.000 1.047 346 V CA 2.258 64.704 62.300 0.245 0.000 1.035 346 V CB -0.600 31.294 31.823 0.118 0.000 0.658 346 V HN 0.218 nan 8.190 nan 0.000 0.452 347 D N 0.043 120.513 120.400 0.117 0.000 2.117 347 D HA -0.106 4.535 4.640 0.001 0.000 0.198 347 D C 2.102 178.499 176.300 0.162 0.000 0.982 347 D CA 1.098 55.166 54.000 0.113 0.000 0.828 347 D CB -0.252 40.601 40.800 0.087 0.000 0.967 347 D HN 0.320 nan 8.370 nan 0.000 0.464 348 L N -0.147 121.209 121.223 0.221 0.000 2.191 348 L HA -0.117 4.224 4.340 0.001 0.000 0.212 348 L C 2.379 179.369 176.870 0.200 0.000 1.103 348 L CA 0.751 55.790 54.840 0.332 0.000 0.769 348 L CB -0.229 42.037 42.059 0.345 0.000 0.908 348 L HN 0.062 nan 8.230 nan 0.000 0.438 349 M N -1.445 118.210 119.600 0.091 0.000 2.287 349 M HA -0.069 4.411 4.480 0.001 0.000 0.266 349 M C 2.252 178.452 176.300 -0.167 0.000 1.079 349 M CA 1.446 56.699 55.300 -0.078 0.000 1.146 349 M CB -0.027 32.596 32.600 0.039 0.000 1.374 349 M HN 0.101 nan 8.290 nan 0.000 0.435 350 R N -0.308 120.164 120.500 -0.047 0.000 2.123 350 R HA 0.088 4.429 4.340 0.001 0.000 0.209 350 R C 0.070 176.352 176.300 -0.031 0.000 1.078 350 R CA 0.266 56.341 56.100 -0.042 0.000 1.028 350 R CB 0.054 30.372 30.300 0.030 0.000 0.939 350 R HN 0.262 nan 8.270 nan 0.000 0.463 351 D N 0.619 121.042 120.400 0.038 0.000 2.358 351 D HA -0.028 4.613 4.640 0.001 0.000 0.244 351 D C 0.351 176.757 176.300 0.177 0.000 1.163 351 D CA 0.155 54.221 54.000 0.109 0.000 0.945 351 D CB 0.844 41.737 40.800 0.155 0.000 1.152 351 D HN -0.049 nan 8.370 nan 0.000 0.451 352 D N -1.421 119.116 120.400 0.228 0.000 2.301 352 D HA -0.073 4.568 4.640 0.001 0.000 0.206 352 D C -0.694 175.868 176.300 0.437 0.000 0.979 352 D CA 0.413 54.600 54.000 0.312 0.000 0.874 352 D CB 0.261 41.190 40.800 0.215 0.000 0.968 352 D HN 0.311 nan 8.370 nan 0.000 0.510 353 Y N 0.034 120.455 120.300 0.202 0.000 2.361 353 Y HA 0.451 5.001 4.550 0.001 0.000 0.328 353 Y C -1.647 174.331 175.900 0.130 0.000 1.044 353 Y CA -1.002 57.183 58.100 0.142 0.000 1.085 353 Y CB 1.619 40.131 38.460 0.087 0.000 1.194 353 Y HN -0.325 nan 8.280 nan 0.000 0.438 354 V N 6.051 125.850 119.914 -0.192 0.000 2.407 354 V HA 0.331 4.452 4.120 0.001 0.000 0.291 354 V C -0.287 175.662 176.094 -0.242 0.000 1.018 354 V CA -0.998 61.245 62.300 -0.095 0.000 0.842 354 V CB 1.343 33.190 31.823 0.039 0.000 0.996 354 V HN 0.670 nan 8.190 nan 0.000 0.426 355 E N 2.901 123.027 120.200 -0.124 0.000 2.390 355 E HA 0.126 4.477 4.350 0.001 0.000 0.261 355 E C 0.114 176.685 176.600 -0.049 0.000 1.076 355 E CA -0.360 55.989 56.400 -0.086 0.000 0.905 355 E CB 1.125 30.844 29.700 0.032 0.000 0.984 355 E HN 0.563 nan 8.360 nan 0.000 0.427 356 K N 1.857 122.236 120.400 -0.034 0.000 2.489 356 K HA -0.108 4.213 4.320 0.001 0.000 0.278 356 K C -0.593 175.981 176.600 -0.043 0.000 1.000 356 K CA 0.507 56.778 56.287 -0.027 0.000 1.012 356 K CB 0.353 32.846 32.500 -0.012 0.000 0.903 356 K HN 0.316 nan 8.250 nan 0.000 0.485 357 D N 3.598 123.955 120.400 -0.071 0.000 2.362 357 D HA 0.136 4.777 4.640 0.001 0.000 0.232 357 D C 0.193 176.413 176.300 -0.133 0.000 1.329 357 D CA -0.462 53.490 54.000 -0.080 0.000 0.944 357 D CB 0.554 41.326 40.800 -0.047 0.000 1.471 357 D HN 0.499 nan 8.370 nan 0.000 0.533 358 R N 0.776 121.162 120.500 -0.190 0.000 2.193 358 R HA -0.059 4.282 4.340 0.001 0.000 0.229 358 R C 1.783 177.969 176.300 -0.190 0.000 1.110 358 R CA 1.106 57.034 56.100 -0.287 0.000 0.988 358 R CB -0.555 29.552 30.300 -0.322 0.000 0.871 358 R HN 0.501 nan 8.270 nan 0.000 0.458 359 S N 0.101 115.729 115.700 -0.120 0.000 2.507 359 S HA -0.035 4.436 4.470 0.001 0.000 0.235 359 S C 1.444 176.002 174.600 -0.070 0.000 0.988 359 S CA 0.591 58.742 58.200 -0.082 0.000 0.944 359 S CB 0.036 63.200 63.200 -0.060 0.000 0.762 359 S HN 0.269 nan 8.310 nan 0.000 0.526 360 R N -0.121 120.333 120.500 -0.078 0.000 2.596 360 R HA 0.319 4.660 4.340 0.001 0.000 0.369 360 R C 1.116 177.390 176.300 -0.044 0.000 1.042 360 R CA 0.283 56.349 56.100 -0.056 0.000 1.120 360 R CB 0.543 30.813 30.300 -0.051 0.000 1.353 360 R HN 0.485 nan 8.270 nan 0.000 0.564 361 G N 1.725 110.476 108.800 -0.082 0.000 2.148 361 G HA2 -0.273 3.687 3.960 0.001 0.000 0.254 361 G HA3 -0.273 3.687 3.960 0.001 0.000 0.254 361 G C 0.176 175.102 174.900 0.042 0.000 0.981 361 G CA -0.088 44.988 45.100 -0.039 0.000 0.670 361 G HN 0.289 nan 8.290 nan 0.000 0.528 362 I N 1.068 121.616 120.570 -0.036 0.000 2.281 362 I HA 0.291 4.461 4.170 0.001 0.000 0.293 362 I C 1.314 177.392 176.117 -0.065 0.000 1.085 362 I CA -0.854 60.462 61.300 0.026 0.000 1.257 362 I CB 0.314 38.321 38.000 0.011 0.000 1.430 362 I HN 0.056 nan 8.210 nan 0.000 0.489 363 Y N 5.188 125.360 120.300 -0.213 0.000 2.395 363 Y HA 0.105 4.656 4.550 0.002 0.000 0.293 363 Y C 0.365 175.928 175.900 -0.561 0.000 1.123 363 Y CA 0.657 58.495 58.100 -0.436 0.000 1.227 363 Y CB -0.066 37.974 38.460 -0.700 0.000 1.012 363 Y HN 0.303 nan 8.280 nan 0.000 0.552 364 F N -1.823 118.226 119.950 0.166 0.000 2.588 364 F HA 0.405 4.932 4.527 0.001 0.000 0.314 364 F C 0.230 176.011 175.800 -0.030 0.000 1.069 364 F CA -1.786 56.258 58.000 0.073 0.000 0.931 364 F CB 0.965 40.004 39.000 0.064 0.000 1.260 364 F HN -0.510 nan 8.300 nan 0.000 0.465 365 T N 1.659 116.288 114.554 0.126 0.000 2.870 365 T HA 0.256 4.606 4.350 0.001 0.000 0.300 365 T C -0.458 174.138 174.700 -0.173 0.000 0.989 365 T CA -0.091 61.955 62.100 -0.090 0.000 1.139 365 T CB 0.629 69.423 68.868 -0.124 0.000 0.920 365 T HN 0.424 nan 8.240 nan 0.000 0.537 366 Q N 2.791 122.407 119.800 -0.307 0.000 2.333 366 Q HA 0.338 4.678 4.340 0.001 0.000 0.265 366 Q C -1.365 174.336 176.000 -0.498 0.000 0.989 366 Q CA -0.660 54.905 55.803 -0.398 0.000 0.842 366 Q CB 1.196 29.709 28.738 -0.376 0.000 1.262 366 Q HN 0.484 nan 8.270 nan 0.000 0.451 367 D N 4.056 124.223 120.400 -0.388 0.000 2.414 367 D HA 0.238 4.878 4.640 0.001 0.000 0.232 367 D C -1.075 175.129 176.300 -0.160 0.000 1.070 367 D CA -0.272 53.677 54.000 -0.084 0.000 0.839 367 D CB 0.362 41.246 40.800 0.140 0.000 1.079 367 D HN 0.471 nan 8.370 nan 0.000 0.521 371 M N 3.533 123.213 119.600 0.134 0.000 2.239 371 M HA 0.254 4.735 4.480 0.001 0.000 0.348 371 M C -2.609 173.671 176.300 -0.033 0.000 1.239 371 M CA -1.038 54.299 55.300 0.062 0.000 1.114 371 M CB 0.287 32.956 32.600 0.115 0.000 1.641 371 M HN -0.156 nan 8.290 nan 0.000 0.453 372 P HA 0.040 nan 4.420 nan 0.000 0.266 372 P C -0.588 176.616 177.300 -0.160 0.000 1.186 372 P CA 0.108 63.163 63.100 -0.075 0.000 0.767 372 P CB 0.318 31.984 31.700 -0.057 0.000 0.820 373 G N 1.124 109.851 108.800 -0.121 0.000 2.420 373 G HA2 0.449 4.410 3.960 0.001 0.000 0.284 373 G HA3 0.449 4.410 3.960 0.001 0.000 0.284 373 G C -0.786 174.039 174.900 -0.125 0.000 1.177 373 G CA -0.409 44.593 45.100 -0.163 0.000 0.841 373 G HN 0.356 nan 8.290 nan 0.000 0.527 374 V N 2.872 122.693 119.914 -0.156 0.000 2.439 374 V HA 0.266 4.387 4.120 0.001 0.000 0.282 374 V C 0.428 176.500 176.094 -0.037 0.000 1.039 374 V CA -0.734 61.505 62.300 -0.101 0.000 0.913 374 V CB 1.477 33.206 31.823 -0.157 0.000 0.983 374 V HN 0.801 nan 8.190 nan 0.000 0.460 375 M N 9.849 129.456 119.600 0.012 0.000 2.251 375 M HA 0.300 4.781 4.480 0.001 0.000 0.346 375 M C -2.300 173.954 176.300 -0.077 0.000 1.499 375 M CA -1.570 53.718 55.300 -0.021 0.000 1.128 375 M CB 0.529 33.113 32.600 -0.027 0.000 1.809 375 M HN 0.358 nan 8.290 nan 0.000 0.464 376 P HA 0.130 nan 4.420 nan 0.000 0.275 376 P C -1.273 175.891 177.300 -0.226 0.000 1.227 376 P CA -0.261 62.809 63.100 -0.050 0.000 0.781 376 P CB 0.764 32.521 31.700 0.095 0.000 0.906 377 V N 2.748 122.502 119.914 -0.265 0.000 2.376 377 V HA 0.458 4.579 4.120 0.001 0.000 0.287 377 V C 0.404 176.191 176.094 -0.512 0.000 1.015 377 V CA -0.846 61.204 62.300 -0.416 0.000 0.834 377 V CB 1.275 32.853 31.823 -0.408 0.000 1.001 377 V HN 0.688 nan 8.190 nan 0.000 0.428 378 A N 3.866 126.313 122.820 -0.622 0.000 2.269 378 A HA 0.798 5.119 4.320 0.001 0.000 0.302 378 A C 0.132 177.432 177.584 -0.473 0.000 1.266 378 A CA -0.094 51.600 52.037 -0.570 0.000 0.894 378 A CB 0.793 19.307 19.000 -0.810 0.000 1.147 378 A HN 0.862 nan 8.150 nan 0.000 0.537 379 S N 1.746 117.227 115.700 -0.365 0.000 2.550 379 S HA 0.770 5.241 4.470 0.001 0.000 0.270 379 S C -0.478 173.999 174.600 -0.206 0.000 1.145 379 S CA 0.405 58.414 58.200 -0.317 0.000 0.852 379 S CB 1.415 64.455 63.200 -0.266 0.000 1.119 379 S HN 2.584 nan 8.310 nan 0.000 0.465 380 G N 1.386 110.058 108.800 -0.214 0.000 3.199 380 G HA2 0.441 4.402 3.960 0.001 0.000 0.680 380 G HA3 0.441 4.402 3.960 0.001 0.000 0.680 380 G C 0.873 175.620 174.900 -0.255 0.000 1.197 380 G CA 0.301 45.292 45.100 -0.181 0.000 1.143 380 G HN 2.180 nan 8.290 nan 0.000 0.492 381 G N 0.334 109.008 108.800 -0.211 0.000 2.221 381 G HA2 -0.001 3.960 3.960 0.001 0.000 0.265 381 G HA3 -0.001 3.960 3.960 0.001 0.000 0.265 381 G C 0.583 175.463 174.900 -0.033 0.000 1.041 381 G CA 1.054 46.043 45.100 -0.185 0.000 0.807 381 G HN 2.281 nan 8.290 nan 0.000 0.502 382 I N -2.451 118.053 120.570 -0.109 0.000 2.750 382 I HA 0.977 5.148 4.170 0.001 0.000 0.308 382 I C 0.152 176.427 176.117 0.264 0.000 1.016 382 I CA -1.485 59.796 61.300 -0.032 0.000 1.098 382 I CB 1.880 39.719 38.000 -0.268 0.000 1.279 382 I HN 0.314 nan 8.210 nan 0.000 0.454 383 H N 1.027 120.451 119.070 0.590 0.000 2.942 383 H HA 0.454 5.011 4.556 0.001 0.000 0.316 383 H C 0.688 176.144 175.328 0.214 0.000 1.323 383 H CA -0.436 55.752 56.048 0.232 0.000 1.144 383 H CB 0.501 30.141 29.762 -0.203 0.000 1.866 383 H HN 0.382 nan 8.280 nan 0.000 0.545 384 V N -2.755 117.271 119.914 0.187 0.000 2.313 384 V HA -0.314 3.807 4.120 0.001 0.000 0.253 384 V C 1.402 177.487 176.094 -0.014 0.000 1.070 384 V CA 2.100 64.363 62.300 -0.061 0.000 1.057 384 V CB -1.323 30.353 31.823 -0.246 0.000 0.653 384 V HN 0.802 nan 8.190 nan 0.000 0.450 385 W N 0.299 121.750 121.300 0.252 0.000 2.465 385 W HA 0.034 4.694 4.660 0.001 0.000 0.268 385 W C 2.470 178.971 176.519 -0.030 0.000 1.242 385 W CA 1.270 58.666 57.345 0.084 0.000 1.248 385 W CB -0.543 28.986 29.460 0.115 0.000 1.118 385 W HN 0.402 nan 8.180 nan 0.000 0.587 386 H N -1.316 117.883 119.070 0.214 0.000 2.548 386 H HA -0.043 4.514 4.556 0.001 0.000 0.268 386 H C 2.035 177.458 175.328 0.158 0.000 0.975 386 H CA 0.757 56.877 56.048 0.120 0.000 1.195 386 H CB -0.010 29.755 29.762 0.004 0.000 1.397 386 H HN -0.038 nan 8.280 nan 0.000 0.572 387 M N 1.331 121.087 119.600 0.261 0.000 2.089 387 M HA -0.109 4.371 4.480 0.001 0.000 0.257 387 M C -1.030 175.372 176.300 0.169 0.000 1.071 387 M CA 1.764 57.185 55.300 0.201 0.000 1.096 387 M CB -0.612 32.038 32.600 0.084 0.000 1.330 387 M HN 0.092 nan 8.290 nan 0.000 0.403 388 P HA -0.092 nan 4.420 nan 0.000 0.215 388 P C 1.114 178.493 177.300 0.131 0.000 1.153 388 P CA 2.241 65.418 63.100 0.128 0.000 0.853 388 P CB -0.300 31.478 31.700 0.130 0.000 0.788 389 A N -0.859 122.053 122.820 0.154 0.000 1.930 389 A HA -0.144 4.177 4.320 0.001 0.000 0.217 389 A C 2.197 179.863 177.584 0.136 0.000 1.175 389 A CA 1.343 53.458 52.037 0.131 0.000 0.627 389 A CB -1.611 17.481 19.000 0.153 0.000 0.815 389 A HN 0.094 nan 8.150 nan 0.000 0.443 390 L N -0.615 120.728 121.223 0.200 0.000 2.017 390 L HA -0.150 4.190 4.340 0.001 0.000 0.208 390 L C 2.500 179.548 176.870 0.297 0.000 1.073 390 L CA 1.140 56.155 54.840 0.292 0.000 0.745 390 L CB -0.651 41.568 42.059 0.266 0.000 0.894 390 L HN 0.228 nan 8.230 nan 0.000 0.432 391 V N -0.303 119.732 119.914 0.202 0.000 2.490 391 V HA -0.244 3.877 4.120 0.001 0.000 0.250 391 V C 2.578 178.745 176.094 0.122 0.000 1.061 391 V CA 1.701 64.098 62.300 0.163 0.000 1.064 391 V CB -0.509 31.387 31.823 0.121 0.000 0.670 391 V HN 0.480 nan 8.190 nan 0.000 0.461 392 E N 0.252 120.505 120.200 0.089 0.000 2.107 392 E HA -0.145 4.206 4.350 0.001 0.000 0.191 392 E C 2.147 178.736 176.600 -0.017 0.000 0.982 392 E CA 1.276 57.700 56.400 0.040 0.000 0.809 392 E CB -0.024 29.697 29.700 0.036 0.000 0.756 392 E HN 0.609 nan 8.360 nan 0.000 0.459 393 I N -0.337 120.192 120.570 -0.069 0.000 2.193 393 I HA -0.226 3.945 4.170 0.001 0.000 0.240 393 I C 2.061 177.943 176.117 -0.391 0.000 1.084 393 I CA 1.047 62.166 61.300 -0.302 0.000 1.365 393 I CB -0.271 37.403 38.000 -0.544 0.000 1.064 393 I HN 0.021 nan 8.210 nan 0.000 0.410 394 F N 0.437 120.389 119.950 0.003 0.000 2.317 394 F HA 0.308 4.836 4.527 0.002 0.000 0.293 394 F C 1.579 177.388 175.800 0.014 0.000 1.085 394 F CA 0.756 58.758 58.000 0.004 0.000 1.390 394 F CB -0.768 38.231 39.000 -0.001 0.000 1.077 394 F HN 0.179 nan 8.300 nan 0.000 0.517 395 G N 0.545 109.462 108.800 0.196 0.000 2.660 395 G HA2 -0.243 3.717 3.960 0.001 0.000 0.215 395 G HA3 -0.243 3.717 3.960 0.001 0.000 0.215 395 G C -0.001 174.977 174.900 0.130 0.000 1.345 395 G CA -0.061 45.116 45.100 0.128 0.000 0.877 395 G HN 0.100 nan 8.290 nan 0.000 0.549 396 D N 0.469 120.928 120.400 0.098 0.000 2.144 396 D HA 0.046 4.687 4.640 0.001 0.000 0.200 396 D C 0.899 177.245 176.300 0.076 0.000 0.978 396 D CA 1.305 55.356 54.000 0.085 0.000 0.833 396 D CB -0.139 40.709 40.800 0.081 0.000 0.961 396 D HN 0.384 nan 8.370 nan 0.000 0.470 397 D N 0.893 121.342 120.400 0.083 0.000 2.545 397 D HA 0.463 5.104 4.640 0.001 0.000 0.227 397 D C -0.241 176.086 176.300 0.047 0.000 1.150 397 D CA 0.196 54.235 54.000 0.066 0.000 1.046 397 D CB 0.141 40.984 40.800 0.072 0.000 1.098 397 D HN 0.055 nan 8.370 nan 0.000 0.502 398 A N 0.542 123.360 122.820 -0.004 0.000 2.583 398 A HA 0.460 4.781 4.320 0.001 0.000 0.292 398 A C -1.348 176.154 177.584 -0.137 0.000 1.045 398 A CA -0.818 51.157 52.037 -0.103 0.000 0.672 398 A CB 1.182 20.098 19.000 -0.141 0.000 1.283 398 A HN 0.398 nan 8.150 nan 0.000 0.419 399 C N 2.128 121.290 119.300 -0.230 0.000 2.319 399 C HA 0.754 5.215 4.460 0.001 0.000 0.323 399 C C -0.749 174.103 174.990 -0.231 0.000 1.277 399 C CA -0.584 58.339 59.018 -0.158 0.000 1.517 399 C CB -1.130 26.519 27.740 -0.152 0.000 2.206 399 C HN 0.670 nan 8.230 nan 0.000 0.486 400 L N 6.781 127.917 121.223 -0.144 0.000 2.272 400 L HA 0.490 4.831 4.340 0.001 0.000 0.289 400 L C -0.032 176.705 176.870 -0.222 0.000 1.032 400 L CA -0.085 54.617 54.840 -0.230 0.000 0.810 400 L CB 0.984 43.023 42.059 -0.033 0.000 1.205 400 L HN 0.638 nan 8.230 nan 0.000 0.422 401 Q N 3.634 123.162 119.800 -0.454 0.000 2.316 401 Q HA 0.540 4.881 4.340 0.001 0.000 0.264 401 Q C -1.475 174.158 176.000 -0.612 0.000 0.987 401 Q CA -0.492 55.108 55.803 -0.337 0.000 0.852 401 Q CB 2.387 30.991 28.738 -0.222 0.000 1.287 401 Q HN 0.405 nan 8.270 nan 0.000 0.448 402 F N 0.833 120.743 119.950 -0.066 0.000 2.532 402 F HA 0.358 4.885 4.527 0.001 0.000 0.365 402 F C 0.861 176.631 175.800 -0.050 0.000 1.112 402 F CA -0.692 57.268 58.000 -0.067 0.000 1.082 402 F CB 1.294 40.257 39.000 -0.061 0.000 1.319 402 F HN 0.751 nan 8.300 nan 0.000 0.457 403 G N 1.534 110.365 108.800 0.051 0.000 2.624 403 G HA2 0.063 4.023 3.960 0.001 0.000 0.216 403 G HA3 0.063 4.023 3.960 0.001 0.000 0.216 403 G C 1.758 176.701 174.900 0.072 0.000 1.274 403 G CA 0.595 45.723 45.100 0.047 0.000 0.856 403 G HN 0.745 nan 8.290 nan 0.000 0.555 404 G N 0.622 109.454 108.800 0.053 0.000 2.462 404 G HA2 0.090 4.050 3.960 0.001 0.000 0.220 404 G HA3 0.090 4.050 3.960 0.001 0.000 0.220 404 G C 1.634 176.570 174.900 0.061 0.000 1.121 404 G CA 1.289 46.438 45.100 0.081 0.000 0.758 404 G HN 0.684 nan 8.290 nan 0.000 0.559 405 G N -0.821 107.959 108.800 -0.034 0.000 2.776 405 G HA2 0.173 4.134 3.960 0.001 0.000 0.209 405 G HA3 0.173 4.134 3.960 0.001 0.000 0.209 405 G C 1.319 176.291 174.900 0.120 0.000 1.145 405 G CA 1.514 46.504 45.100 -0.183 0.000 0.791 405 G HN 0.408 nan 8.290 nan 0.000 0.530 406 T N -0.044 114.627 114.554 0.195 0.000 3.221 406 T HA 0.084 4.434 4.350 0.001 0.000 0.250 406 T C 1.827 176.651 174.700 0.207 0.000 0.988 406 T CA -0.192 62.022 62.100 0.189 0.000 1.163 406 T CB -0.031 68.900 68.868 0.106 0.000 1.098 406 T HN 0.040 nan 8.240 nan 0.000 0.422 407 L N 1.765 123.083 121.223 0.158 0.000 2.622 407 L HA 0.279 4.620 4.340 0.001 0.000 0.233 407 L C 2.138 179.125 176.870 0.195 0.000 1.156 407 L CA 0.856 55.777 54.840 0.135 0.000 0.866 407 L CB -0.291 41.815 42.059 0.078 0.000 0.980 407 L HN 0.377 nan 8.230 nan 0.000 0.448 408 G N -3.097 105.892 108.800 0.316 0.000 3.126 408 G HA2 -0.059 3.901 3.960 0.001 0.000 0.224 408 G HA3 -0.059 3.901 3.960 0.001 0.000 0.224 408 G C 0.480 175.584 174.900 0.341 0.000 1.142 408 G CA -0.287 45.049 45.100 0.394 0.000 0.759 408 G HN 0.277 nan 8.290 nan 0.000 0.550 409 H N 2.091 121.293 119.070 0.219 0.000 2.848 409 H HA 0.104 4.660 4.556 0.001 0.000 0.341 409 H C -1.044 174.237 175.328 -0.077 0.000 1.060 409 H CA -1.214 54.819 56.048 -0.026 0.000 1.444 409 H CB 2.103 31.870 29.762 0.009 0.000 1.446 409 H HN 0.012 nan 8.280 nan 0.000 0.583 410 P HA -0.149 nan 4.420 nan 0.000 0.219 410 P C 0.733 178.256 177.300 0.371 0.000 1.146 410 P CA 1.141 64.216 63.100 -0.041 0.000 0.808 410 P CB 0.080 31.634 31.700 -0.244 0.000 0.779 411 W N 0.328 121.825 121.300 0.327 0.000 3.278 411 W HA 0.485 5.146 4.660 0.001 0.000 0.308 411 W C 1.155 177.713 176.519 0.064 0.000 1.253 411 W CA 0.586 58.029 57.345 0.164 0.000 1.759 411 W CB -0.596 28.946 29.460 0.136 0.000 1.093 411 W HN 0.077 nan 8.180 nan 0.000 0.648 412 G N 0.567 109.538 108.800 0.285 0.000 2.434 412 G HA2 -0.265 3.696 3.960 0.001 0.000 0.671 412 G HA3 -0.265 3.696 3.960 0.001 0.000 0.671 412 G C 0.575 175.502 174.900 0.047 0.000 1.280 412 G CA -0.263 44.914 45.100 0.128 0.000 0.975 412 G HN -0.068 nan 8.290 nan 0.000 0.510 413 N N 0.007 118.712 118.700 0.009 0.000 2.058 413 N HA -0.028 4.713 4.740 0.001 0.000 0.191 413 N C 2.788 178.245 175.510 -0.090 0.000 1.037 413 N CA 2.765 55.796 53.050 -0.031 0.000 0.848 413 N CB -0.751 37.706 38.487 -0.049 0.000 1.021 413 N HN 1.130 nan 8.380 nan 0.000 0.422 414 A N 1.449 124.202 122.820 -0.112 0.000 1.865 414 A HA -0.079 4.241 4.320 0.001 0.000 0.217 414 A C -0.139 177.359 177.584 -0.142 0.000 1.191 414 A CA 1.566 53.523 52.037 -0.134 0.000 0.623 414 A CB -1.612 17.308 19.000 -0.133 0.000 0.826 414 A HN 0.241 nan 8.150 nan 0.000 0.444 415 P HA -0.064 nan 4.420 nan 0.000 0.217 415 P C 1.683 178.631 177.300 -0.585 0.000 1.150 415 P CA 1.626 64.555 63.100 -0.284 0.000 0.832 415 P CB -0.311 31.291 31.700 -0.164 0.000 0.787 416 G N -0.025 108.450 108.800 -0.542 0.000 2.422 416 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 416 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 416 G C 1.600 176.416 174.900 -0.139 0.000 1.146 416 G CA 0.877 45.806 45.100 -0.284 0.000 0.769 416 G HN 0.303 nan 8.290 nan 0.000 0.547 417 A N 1.234 123.974 122.820 -0.135 0.000 1.873 417 A HA 0.344 4.665 4.320 0.001 0.000 0.215 417 A C 2.835 180.344 177.584 -0.124 0.000 1.186 417 A CA 2.082 54.055 52.037 -0.107 0.000 0.616 417 A CB -0.862 18.082 19.000 -0.094 0.000 0.823 417 A HN 0.752 nan 8.150 nan 0.000 0.442 418 A N 0.055 122.797 122.820 -0.129 0.000 1.908 418 A HA 0.079 4.399 4.320 0.001 0.000 0.218 418 A C 2.511 180.018 177.584 -0.128 0.000 1.181 418 A CA 2.348 54.324 52.037 -0.103 0.000 0.627 418 A CB -1.094 17.857 19.000 -0.081 0.000 0.818 418 A HN 1.094 nan 8.150 nan 0.000 0.445 419 A N 0.332 123.052 122.820 -0.167 0.000 1.883 419 A HA -0.236 4.085 4.320 0.001 0.000 0.217 419 A C 1.966 179.423 177.584 -0.212 0.000 1.186 419 A CA 1.869 53.801 52.037 -0.175 0.000 0.624 419 A CB -0.669 18.271 19.000 -0.098 0.000 0.822 419 A HN 0.585 nan 8.150 nan 0.000 0.444 420 N N -0.753 117.798 118.700 -0.248 0.000 2.188 420 N HA -0.143 4.598 4.740 0.001 0.000 0.184 420 N C 1.878 177.245 175.510 -0.238 0.000 1.018 420 N CA 1.494 54.311 53.050 -0.387 0.000 0.858 420 N CB -0.404 37.735 38.487 -0.580 0.000 0.989 420 N HN 0.454 nan 8.380 nan 0.000 0.426 421 R N 1.419 121.830 120.500 -0.148 0.000 2.081 421 R HA 0.023 4.363 4.340 0.001 0.000 0.235 421 R C 1.990 178.262 176.300 -0.046 0.000 1.131 421 R CA 0.919 56.973 56.100 -0.077 0.000 0.960 421 R CB -0.816 29.451 30.300 -0.055 0.000 0.856 421 R HN -0.023 nan 8.270 nan 0.000 0.436 422 V N 0.866 120.744 119.914 -0.060 0.000 2.295 422 V HA -0.216 3.905 4.120 0.001 0.000 0.246 422 V C 2.373 178.436 176.094 -0.051 0.000 1.049 422 V CA 1.995 64.284 62.300 -0.020 0.000 1.024 422 V CB -1.046 30.701 31.823 -0.127 0.000 0.648 422 V HN 0.536 nan 8.190 nan 0.000 0.447 423 A N -0.154 122.584 122.820 -0.138 0.000 1.892 423 A HA -0.248 4.073 4.320 0.001 0.000 0.218 423 A C 2.187 179.739 177.584 -0.054 0.000 1.188 423 A CA 2.360 54.314 52.037 -0.138 0.000 0.631 423 A CB -0.668 18.206 19.000 -0.210 0.000 0.822 423 A HN 0.469 nan 8.150 nan 0.000 0.447 424 L N 0.150 121.347 121.223 -0.045 0.000 1.994 424 L HA -0.167 4.174 4.340 0.001 0.000 0.208 424 L C 2.252 179.143 176.870 0.036 0.000 1.071 424 L CA 2.558 57.405 54.840 0.011 0.000 0.745 424 L CB -0.713 41.355 42.059 0.015 0.000 0.892 424 L HN 0.530 nan 8.230 nan 0.000 0.431 425 E N -0.317 119.907 120.200 0.041 0.000 2.110 425 E HA -0.196 4.155 4.350 0.001 0.000 0.193 425 E C 2.119 178.769 176.600 0.085 0.000 0.988 425 E CA 1.043 57.481 56.400 0.063 0.000 0.804 425 E CB -0.301 29.443 29.700 0.074 0.000 0.745 425 E HN 0.674 nan 8.360 nan 0.000 0.458 426 A N 1.017 123.900 122.820 0.105 0.000 1.898 426 A HA -0.170 4.150 4.320 0.001 0.000 0.216 426 A C 2.451 180.086 177.584 0.084 0.000 1.181 426 A CA 1.116 53.230 52.037 0.128 0.000 0.620 426 A CB -0.785 18.297 19.000 0.137 0.000 0.819 426 A HN 0.333 nan 8.150 nan 0.000 0.442 427 C N -1.113 118.225 119.300 0.062 0.000 2.440 427 C HA -0.047 4.413 4.460 0.001 0.000 0.278 427 C C 3.030 178.058 174.990 0.064 0.000 1.295 427 C CA 1.467 60.523 59.018 0.062 0.000 1.738 427 C CB -1.422 26.356 27.740 0.063 0.000 1.987 427 C HN 0.643 nan 8.230 nan 0.000 0.492 428 T N 0.253 114.845 114.554 0.063 0.000 2.777 428 T HA -0.243 4.108 4.350 0.001 0.000 0.266 428 T C 1.865 176.597 174.700 0.054 0.000 1.040 428 T CA 1.702 63.837 62.100 0.059 0.000 1.141 428 T CB -0.375 68.527 68.868 0.057 0.000 0.868 428 T HN 0.683 nan 8.240 nan 0.000 0.444 429 Q N 0.802 120.635 119.800 0.055 0.000 2.050 429 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 429 Q C 2.518 178.546 176.000 0.046 0.000 0.980 429 Q CA 1.618 57.449 55.803 0.047 0.000 0.840 429 Q CB -0.356 28.412 28.738 0.049 0.000 0.898 429 Q HN 0.511 nan 8.270 nan 0.000 0.424 430 A N 1.575 124.428 122.820 0.055 0.000 1.892 430 A HA -0.262 4.059 4.320 0.001 0.000 0.218 430 A C 2.192 179.804 177.584 0.046 0.000 1.188 430 A CA 1.772 53.840 52.037 0.053 0.000 0.631 430 A CB -0.858 18.178 19.000 0.060 0.000 0.822 430 A HN 0.487 nan 8.150 nan 0.000 0.447 431 R N -0.405 120.124 120.500 0.048 0.000 2.083 431 R HA -0.187 4.154 4.340 0.001 0.000 0.237 431 R C 1.714 178.037 176.300 0.038 0.000 1.137 431 R CA 1.894 58.020 56.100 0.044 0.000 0.951 431 R CB -0.424 29.906 30.300 0.049 0.000 0.851 431 R HN 0.525 nan 8.270 nan 0.000 0.434 432 N N 1.071 119.794 118.700 0.038 0.000 2.205 432 N HA -0.154 4.587 4.740 0.001 0.000 0.186 432 N C 0.980 176.506 175.510 0.027 0.000 1.015 432 N CA 1.371 54.440 53.050 0.032 0.000 0.862 432 N CB -0.110 38.396 38.487 0.031 0.000 0.986 432 N HN 0.463 nan 8.380 nan 0.000 0.429 433 E N -0.758 119.459 120.200 0.028 0.000 2.502 433 E HA 0.138 4.489 4.350 0.001 0.000 0.194 433 E C 0.750 177.364 176.600 0.024 0.000 1.062 433 E CA 0.316 56.730 56.400 0.024 0.000 0.867 433 E CB 0.086 29.801 29.700 0.025 0.000 0.888 433 E HN 0.405 nan 8.360 nan 0.000 0.510 434 G N 1.991 110.807 108.800 0.026 0.000 2.159 434 G HA2 -0.277 3.684 3.960 0.001 0.000 0.227 434 G HA3 -0.277 3.684 3.960 0.001 0.000 0.227 434 G C 0.093 175.009 174.900 0.027 0.000 0.986 434 G CA -0.354 44.761 45.100 0.024 0.000 0.651 434 G HN 0.128 nan 8.290 nan 0.000 0.523 435 R N 0.476 120.995 120.500 0.031 0.000 2.490 435 R HA 0.392 4.732 4.340 0.001 0.000 0.280 435 R C -0.615 175.706 176.300 0.036 0.000 1.077 435 R CA -0.448 55.673 56.100 0.035 0.000 1.065 435 R CB 0.693 31.017 30.300 0.040 0.000 1.003 435 R HN 0.150 nan 8.270 nan 0.000 0.470 436 D N 3.565 123.985 120.400 0.035 0.000 2.393 436 D HA 0.042 4.683 4.640 0.001 0.000 0.232 436 D C 1.046 177.371 176.300 0.042 0.000 1.192 436 D CA -0.085 53.935 54.000 0.034 0.000 0.882 436 D CB 0.661 41.478 40.800 0.028 0.000 1.038 436 D HN 0.456 nan 8.370 nan 0.000 0.499 437 L N 3.034 124.285 121.223 0.047 0.000 2.127 437 L HA -0.194 4.147 4.340 0.001 0.000 0.211 437 L C 2.368 179.274 176.870 0.060 0.000 1.089 437 L CA 1.255 56.130 54.840 0.059 0.000 0.757 437 L CB -0.345 41.752 42.059 0.064 0.000 0.899 437 L HN 0.439 nan 8.230 nan 0.000 0.434 438 A N 0.199 123.047 122.820 0.047 0.000 1.972 438 A HA -0.180 4.141 4.320 0.001 0.000 0.219 438 A C 2.349 179.959 177.584 0.043 0.000 1.169 438 A CA 1.597 53.660 52.037 0.043 0.000 0.635 438 A CB -0.280 18.737 19.000 0.028 0.000 0.810 438 A HN 0.428 nan 8.150 nan 0.000 0.446 439 R N -1.325 119.199 120.500 0.041 0.000 2.221 439 R HA 0.144 4.484 4.340 0.001 0.000 0.195 439 R C 1.105 177.432 176.300 0.046 0.000 0.956 439 R CA 0.765 56.888 56.100 0.038 0.000 1.064 439 R CB 0.123 30.441 30.300 0.029 0.000 1.049 439 R HN 0.511 nan 8.270 nan 0.000 0.534 440 E N 0.441 120.672 120.200 0.052 0.000 2.476 440 E HA 0.104 4.455 4.350 0.001 0.000 0.196 440 E C 1.459 178.106 176.600 0.078 0.000 1.029 440 E CA 0.061 56.497 56.400 0.060 0.000 0.896 440 E CB 0.786 30.517 29.700 0.053 0.000 1.012 440 E HN 0.372 nan 8.360 nan 0.000 0.475 441 G N 1.614 110.466 108.800 0.087 0.000 2.476 441 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 441 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 441 G C 1.517 176.506 174.900 0.148 0.000 1.164 441 G CA 0.953 46.120 45.100 0.110 0.000 0.768 441 G HN 0.406 nan 8.290 nan 0.000 0.560 442 G N 0.655 109.558 108.800 0.171 0.000 2.440 442 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 442 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 442 G C 1.481 176.508 174.900 0.211 0.000 1.154 442 G CA 1.344 46.597 45.100 0.255 0.000 0.767 442 G HN 0.378 nan 8.290 nan 0.000 0.552 443 D N 0.282 120.760 120.400 0.130 0.000 2.144 443 D HA -0.071 4.569 4.640 0.001 0.000 0.200 443 D C 2.779 179.130 176.300 0.085 0.000 0.978 443 D CA 0.647 54.707 54.000 0.100 0.000 0.833 443 D CB -0.346 40.499 40.800 0.075 0.000 0.961 443 D HN 0.218 nan 8.370 nan 0.000 0.470 444 V N 1.840 121.803 119.914 0.080 0.000 2.295 444 V HA -0.223 3.898 4.120 0.001 0.000 0.246 444 V C 2.522 178.630 176.094 0.024 0.000 1.049 444 V CA 1.049 63.388 62.300 0.065 0.000 1.024 444 V CB -0.248 31.614 31.823 0.065 0.000 0.648 444 V HN 0.161 nan 8.190 nan 0.000 0.447 445 I N -0.057 120.509 120.570 -0.006 0.000 2.179 445 I HA -0.193 3.978 4.170 0.001 0.000 0.242 445 I C 2.660 178.674 176.117 -0.170 0.000 1.088 445 I CA 1.680 62.886 61.300 -0.156 0.000 1.357 445 I CB -1.239 36.580 38.000 -0.301 0.000 1.051 445 I HN 0.316 nan 8.210 nan 0.000 0.409 446 R N 0.251 120.738 120.500 -0.023 0.000 2.096 446 R HA -0.113 4.228 4.340 0.001 0.000 0.235 446 R C 2.465 178.750 176.300 -0.024 0.000 1.127 446 R CA 1.596 57.702 56.100 0.010 0.000 0.968 446 R CB -0.252 30.118 30.300 0.117 0.000 0.861 446 R HN 0.303 nan 8.270 nan 0.000 0.440 447 S N 0.689 116.397 115.700 0.013 0.000 2.368 447 S HA -0.114 4.356 4.470 0.001 0.000 0.224 447 S C 2.052 176.664 174.600 0.020 0.000 1.029 447 S CA 1.194 59.430 58.200 0.060 0.000 0.988 447 S CB -0.099 63.170 63.200 0.114 0.000 0.838 447 S HN 0.471 nan 8.310 nan 0.000 0.462 448 A N 0.349 123.111 122.820 -0.096 0.000 1.969 448 A HA -0.116 4.205 4.320 0.001 0.000 0.218 448 A C 2.291 179.338 177.584 -0.895 0.000 1.169 448 A CA 1.220 52.969 52.037 -0.479 0.000 0.635 448 A CB -1.151 17.640 19.000 -0.348 0.000 0.810 448 A HN 0.610 nan 8.150 nan 0.000 0.445 449 C N -0.479 118.534 119.300 -0.479 0.000 2.419 449 C HA -0.039 4.422 4.460 0.001 0.000 0.281 449 C C 2.637 177.442 174.990 -0.307 0.000 1.336 449 C CA 0.940 59.720 59.018 -0.397 0.000 1.770 449 C CB -0.784 26.808 27.740 -0.246 0.000 1.929 449 C HN 0.485 nan 8.230 nan 0.000 0.509 450 K N 0.652 120.923 120.400 -0.215 0.000 2.103 450 K HA -0.123 4.198 4.320 0.001 0.000 0.207 450 K C 1.696 178.318 176.600 0.036 0.000 1.048 450 K CA 1.395 57.661 56.287 -0.035 0.000 0.930 450 K CB -0.258 32.297 32.500 0.093 0.000 0.716 450 K HN 0.893 nan 8.250 nan 0.000 0.444 451 W N -1.001 120.297 121.300 -0.002 0.000 3.008 451 W HA 0.356 5.017 4.660 0.001 0.000 0.355 451 W C 0.083 176.604 176.519 0.005 0.000 1.095 451 W CA -0.442 56.905 57.345 0.003 0.000 1.738 451 W CB -0.212 29.248 29.460 -0.000 0.000 1.091 451 W HN -0.188 nan 8.180 nan 0.000 0.574 452 S N 3.900 119.333 115.700 -0.445 0.000 2.532 452 S HA 0.317 4.788 4.470 0.001 0.000 0.256 452 S C -0.915 173.560 174.600 -0.209 0.000 1.298 452 S CA -1.334 56.648 58.200 -0.364 0.000 1.166 452 S CB 1.142 63.887 63.200 -0.758 0.000 1.022 452 S HN -0.205 nan 8.310 nan 0.000 0.480 453 P HA -0.103 nan 4.420 nan 0.000 0.218 453 P C 0.802 178.057 177.300 -0.075 0.000 1.149 453 P CA 1.083 64.223 63.100 0.067 0.000 0.817 453 P CB 0.335 32.206 31.700 0.286 0.000 0.785 454 E N 0.108 120.282 120.200 -0.044 0.000 2.051 454 E HA -0.147 4.204 4.350 0.001 0.000 0.192 454 E C 2.022 178.487 176.600 -0.225 0.000 0.991 454 E CA 0.795 57.089 56.400 -0.178 0.000 0.799 454 E CB -1.335 28.313 29.700 -0.087 0.000 0.748 454 E HN 0.140 nan 8.360 nan 0.000 0.449 455 L N 0.344 121.413 121.223 -0.255 0.000 2.093 455 L HA -0.009 4.332 4.340 0.001 0.000 0.208 455 L C 1.999 178.665 176.870 -0.339 0.000 1.085 455 L CA 1.943 56.602 54.840 -0.302 0.000 0.755 455 L CB -0.806 41.019 42.059 -0.390 0.000 0.904 455 L HN 0.108 nan 8.230 nan 0.000 0.435 456 A N -0.320 122.307 122.820 -0.321 0.000 1.902 456 A HA -0.107 4.214 4.320 0.001 0.000 0.217 456 A C 2.469 179.857 177.584 -0.326 0.000 1.181 456 A CA 1.809 53.681 52.037 -0.275 0.000 0.623 456 A CB -1.160 17.727 19.000 -0.188 0.000 0.818 456 A HN 0.576 nan 8.150 nan 0.000 0.443 457 A N -0.190 122.338 122.820 -0.486 0.000 1.902 457 A HA 0.160 4.480 4.320 0.001 0.000 0.217 457 A C 2.503 179.639 177.584 -0.747 0.000 1.181 457 A CA 2.121 53.732 52.037 -0.711 0.000 0.623 457 A CB -0.981 17.194 19.000 -1.376 0.000 0.818 457 A HN 1.039 nan 8.150 nan 0.000 0.443 458 A N -1.055 121.373 122.820 -0.652 0.000 1.898 458 A HA -0.145 4.176 4.320 0.001 0.000 0.216 458 A C 2.294 179.681 177.584 -0.328 0.000 1.181 458 A CA 1.586 53.291 52.037 -0.554 0.000 0.620 458 A CB -1.287 17.659 19.000 -0.091 0.000 0.819 458 A HN 0.590 nan 8.150 nan 0.000 0.442 459 C N -0.614 118.516 119.300 -0.282 0.000 2.413 459 C HA -0.099 4.362 4.460 0.001 0.000 0.277 459 C C 2.702 177.787 174.990 0.158 0.000 1.265 459 C CA 1.290 60.230 59.018 -0.130 0.000 1.752 459 C CB -0.962 26.591 27.740 -0.311 0.000 1.998 459 C HN 0.695 nan 8.230 nan 0.000 0.489 460 E N 1.093 121.239 120.200 -0.091 0.000 2.072 460 E HA -0.147 4.203 4.350 0.001 0.000 0.191 460 E C 2.243 178.724 176.600 -0.197 0.000 0.985 460 E CA 1.983 58.320 56.400 -0.104 0.000 0.801 460 E CB -0.124 29.478 29.700 -0.164 0.000 0.750 460 E HN 0.585 nan 8.360 nan 0.000 0.452 461 V N -1.842 117.820 119.914 -0.420 0.000 2.453 461 V HA -0.074 4.047 4.120 0.001 0.000 0.247 461 V C 1.615 177.417 176.094 -0.486 0.000 1.048 461 V CA 1.186 63.130 62.300 -0.594 0.000 1.049 461 V CB -0.743 30.433 31.823 -1.078 0.000 0.672 461 V HN 0.235 nan 8.190 nan 0.000 0.457 462 W N 1.675 122.882 121.300 -0.156 0.000 2.966 462 W HA 0.405 5.065 4.660 0.001 0.000 0.406 462 W C 1.911 178.278 176.519 -0.253 0.000 1.027 462 W CA -0.184 56.985 57.345 -0.293 0.000 1.930 462 W CB -0.159 28.930 29.460 -0.619 0.000 1.144 462 W HN 0.491 nan 8.180 nan 0.000 0.626 463 K N 0.465 120.907 120.400 0.070 0.000 2.209 463 K HA -0.131 4.189 4.320 0.001 0.000 0.204 463 K C 0.922 177.329 176.600 -0.321 0.000 1.048 463 K CA 1.361 57.508 56.287 -0.234 0.000 0.940 463 K CB 0.064 32.451 32.500 -0.188 0.000 0.729 463 K HN -0.130 nan 8.250 nan 0.000 0.451 464 E N 0.741 120.842 120.200 -0.166 0.000 2.472 464 E HA 0.098 4.448 4.350 0.001 0.000 0.196 464 E C 0.209 176.743 176.600 -0.109 0.000 1.033 464 E CA -0.019 56.292 56.400 -0.149 0.000 0.886 464 E CB 0.325 29.957 29.700 -0.113 0.000 0.944 464 E HN 0.280 nan 8.360 nan 0.000 0.492 465 I N 2.316 122.850 120.570 -0.060 0.000 2.436 465 I HA 0.096 4.266 4.170 0.001 0.000 0.289 465 I C 0.426 176.518 176.117 -0.041 0.000 1.083 465 I CA 0.348 61.616 61.300 -0.053 0.000 1.372 465 I CB -0.257 37.777 38.000 0.056 0.000 1.408 465 I HN -0.255 nan 8.210 nan 0.000 0.516 466 K N 5.612 125.857 120.400 -0.258 0.000 2.477 466 K HA 0.588 4.909 4.320 0.001 0.000 0.255 466 K C -1.483 174.857 176.600 -0.434 0.000 0.952 466 K CA -0.597 55.577 56.287 -0.189 0.000 0.826 466 K CB 2.539 34.991 32.500 -0.080 0.000 1.331 466 K HN 0.136 nan 8.250 nan 0.000 0.437 467 F N 1.701 121.754 119.950 0.172 0.000 2.532 467 F HA 0.302 4.829 4.527 0.001 0.000 0.365 467 F C -0.542 175.339 175.800 0.134 0.000 1.112 467 F CA -0.527 57.589 58.000 0.193 0.000 1.082 467 F CB 1.504 40.631 39.000 0.212 0.000 1.319 467 F HN 0.309 nan 8.300 nan 0.000 0.457 468 E N 3.865 124.112 120.200 0.077 0.000 2.279 468 E HA 0.491 4.842 4.350 0.001 0.000 0.252 468 E C -1.280 175.177 176.600 -0.239 0.000 0.894 468 E CA -0.378 56.019 56.400 -0.006 0.000 0.785 468 E CB 1.773 31.436 29.700 -0.062 0.000 1.237 468 E HN 0.309 nan 8.360 nan 0.000 0.418 469 F N 0.312 120.314 119.950 0.085 0.000 2.640 469 F HA 0.245 4.772 4.527 0.001 0.000 0.324 469 F C 0.269 176.100 175.800 0.051 0.000 1.077 469 F CA -1.175 56.865 58.000 0.066 0.000 0.965 469 F CB 1.296 40.340 39.000 0.072 0.000 1.351 469 F HN 0.236 nan 8.300 nan 0.000 0.487 470 D N 0.694 121.248 120.400 0.258 0.000 2.425 470 D HA 0.113 4.754 4.640 0.001 0.000 0.247 470 D C -0.501 175.882 176.300 0.138 0.000 1.147 470 D CA 0.372 54.463 54.000 0.151 0.000 0.879 470 D CB 0.753 41.625 40.800 0.120 0.000 1.179 470 D HN 0.380 nan 8.370 nan 0.000 0.456 471 T N 5.829 120.446 114.554 0.106 0.000 2.814 471 T HA 0.101 4.452 4.350 0.001 0.000 0.297 471 T C 1.436 176.182 174.700 0.077 0.000 0.956 471 T CA -0.676 61.480 62.100 0.092 0.000 1.123 471 T CB 0.701 69.620 68.868 0.085 0.000 0.902 471 T HN 0.309 nan 8.240 nan 0.000 0.528 472 I N 1.839 122.450 120.570 0.068 0.000 2.296 472 I HA 0.023 4.194 4.170 0.001 0.000 0.242 472 I C 1.405 177.567 176.117 0.075 0.000 1.087 472 I CA 0.837 62.172 61.300 0.060 0.000 1.393 472 I CB -0.678 37.346 38.000 0.039 0.000 1.093 472 I HN 0.584 nan 8.210 nan 0.000 0.421 473 D N 3.068 123.518 120.400 0.084 0.000 2.545 473 D HA 0.062 4.703 4.640 0.001 0.000 0.227 473 D C -0.014 176.375 176.300 0.147 0.000 1.150 473 D CA 0.238 54.310 54.000 0.121 0.000 1.046 473 D CB -0.164 40.705 40.800 0.116 0.000 1.098 473 D HN 0.115 nan 8.370 nan 0.000 0.502 474 K N 2.216 122.691 120.400 0.125 0.000 2.123 474 K HA 0.302 4.622 4.320 0.001 0.000 0.248 474 K C 0.414 177.085 176.600 0.118 0.000 0.969 474 K CA -1.118 55.235 56.287 0.110 0.000 0.882 474 K CB 1.460 34.007 32.500 0.078 0.000 1.080 474 K HN 0.206 nan 8.250 nan 0.000 0.441 475 L N 0.000 121.278 121.223 0.092 0.000 2.949 475 L HA 0.000 4.341 4.340 0.001 0.000 0.249 475 L CA 0.000 54.886 54.840 0.077 0.000 0.813 475 L CB 0.000 42.078 42.059 0.032 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502