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 1p1f_1_A DATA FIRST_RESID 9 DATA SEQUENCE ITSVKVVTDK CTYKDNELLT KYSYENAVVT KTASGRFDVT PTVQDYVFKL DATA SEQUENCE DLKKPEKLGI MLIGLGGNNG STLVASVLAN KHNVEFQTKE GVKQPNYFGS DATA SEQUENCE MTQCSTLKLG IDAEGNDVYA PFNSLLPMVS PNDFVVSGWD INNADLYEAM DATA SEQUENCE QRSQVLEYDL QQRLKAKMSL VKPLPSIYYP DFIAANQDER ANNCINLDEK DATA SEQUENCE GNVTTRGKWT HLQRIRRDIQ NFKEENALDK VIVLWTANTE RYVEVSPGVN DATA SEQUENCE DTMENLLQSI KNDHEEIAPS TIFAAASILE GVPYINGSPQ NTFVPGLVQL DATA SEQUENCE AEHEGTFIAG DDLKSGQTKL KSVLAQFLVD AGIKPVSIAS YNHXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXVID DIIASNDILY NDKLGKKVDH CIVIKYMKPV DATA SEQUENCE GDSKVAMDEY YSELMLGGHN RISIHNVCED SLLATPLIID LLVMTEFCTR DATA SEQUENCE VSYKKVDPVK EDAGKFENFY PVLTFLSYWL KAPLTRPGFH PVNGLNKQRT DATA SEQUENCE ALENFLRLLI GLPSQNELRF EERLL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.120 176.117 0.005 0.000 1.063 9 I CA 0.000 61.303 61.300 0.005 0.000 1.566 9 I CB 0.000 38.002 38.000 0.004 0.000 1.214 10 T N 4.134 118.692 114.554 0.006 0.000 2.752 10 T HA 0.465 4.817 4.350 0.003 0.000 0.295 10 T C 0.499 175.201 174.700 0.003 0.000 0.923 10 T CA -0.034 62.069 62.100 0.006 0.000 1.112 10 T CB 0.597 69.471 68.868 0.010 0.000 0.884 10 T HN 0.509 nan 8.240 nan 0.000 0.525 11 S N 1.736 117.436 115.700 -0.000 0.000 2.689 11 S HA 0.744 5.216 4.470 0.003 0.000 0.306 11 S C -0.657 173.938 174.600 -0.007 0.000 1.104 11 S CA -0.764 57.434 58.200 -0.003 0.000 0.973 11 S CB 1.986 65.183 63.200 -0.005 0.000 1.121 11 S HN 0.600 nan 8.310 nan 0.000 0.523 12 V N 2.573 122.483 119.914 -0.008 0.000 2.675 12 V HA 0.392 4.513 4.120 0.003 0.000 0.266 12 V C -1.070 175.021 176.094 -0.004 0.000 0.974 12 V CA -0.526 61.766 62.300 -0.013 0.000 0.890 12 V CB 0.925 32.732 31.823 -0.027 0.000 1.055 12 V HN 0.805 nan 8.190 nan 0.000 0.477 13 K N 5.364 125.760 120.400 -0.006 0.000 2.263 13 K HA 0.617 4.938 4.320 0.003 0.000 0.282 13 K C -0.896 175.707 176.600 0.004 0.000 1.089 13 K CA -0.358 55.928 56.287 -0.001 0.000 0.907 13 K CB 1.349 33.836 32.500 -0.022 0.000 1.148 13 K HN 0.537 nan 8.250 nan 0.000 0.470 14 V N 4.859 124.787 119.914 0.023 0.000 2.439 14 V HA 0.175 4.296 4.120 0.003 0.000 0.282 14 V C -0.121 175.995 176.094 0.038 0.000 1.039 14 V CA -0.889 61.424 62.300 0.022 0.000 0.913 14 V CB 1.615 33.450 31.823 0.019 0.000 0.983 14 V HN 0.476 nan 8.190 nan 0.000 0.460 15 V N 4.997 124.927 119.914 0.026 0.000 2.348 15 V HA 0.582 4.704 4.120 0.003 0.000 0.270 15 V C 0.241 176.359 176.094 0.040 0.000 1.037 15 V CA 0.351 62.670 62.300 0.032 0.000 0.872 15 V CB 1.152 32.986 31.823 0.018 0.000 1.002 15 V HN 1.057 nan 8.190 nan 0.000 0.464 16 T N 2.192 116.780 114.554 0.057 0.000 2.886 16 T HA 0.276 4.628 4.350 0.003 0.000 0.330 16 T C -0.088 174.654 174.700 0.070 0.000 1.488 16 T CA -0.303 61.832 62.100 0.059 0.000 1.054 16 T CB 1.751 70.656 68.868 0.063 0.000 1.348 16 T HN 0.736 nan 8.240 nan 0.000 0.489 17 D N 1.525 121.963 120.400 0.064 0.000 2.328 17 D HA 0.144 4.786 4.640 0.003 0.000 0.226 17 D C 1.033 177.378 176.300 0.076 0.000 1.066 17 D CA 0.145 54.185 54.000 0.066 0.000 0.861 17 D CB 0.125 40.957 40.800 0.053 0.000 0.912 17 D HN 0.559 nan 8.370 nan 0.000 0.521 18 K N -0.580 119.871 120.400 0.085 0.000 2.426 18 K HA 0.182 4.504 4.320 0.003 0.000 0.193 18 K C -0.197 176.462 176.600 0.099 0.000 1.028 18 K CA 0.060 56.407 56.287 0.101 0.000 1.047 18 K CB 0.399 32.970 32.500 0.120 0.000 0.821 18 K HN 0.131 nan 8.250 nan 0.000 0.513 19 C N 0.966 120.320 119.300 0.090 0.000 2.369 19 C HA 0.435 4.896 4.460 0.003 0.000 0.322 19 C C 0.183 175.233 174.990 0.099 0.000 1.258 19 C CA -0.901 58.156 59.018 0.065 0.000 1.487 19 C CB 1.271 29.054 27.740 0.072 0.000 2.165 19 C HN 0.250 nan 8.230 nan 0.000 0.483 20 T N 1.924 116.496 114.554 0.030 0.000 2.876 20 T HA 0.653 5.005 4.350 0.003 0.000 0.289 20 T C -1.684 173.013 174.700 -0.004 0.000 1.014 20 T CA -0.238 61.923 62.100 0.103 0.000 0.986 20 T CB 0.786 69.703 68.868 0.083 0.000 1.021 20 T HN 0.516 nan 8.240 nan 0.000 0.458 21 Y N 3.098 123.412 120.300 0.023 0.000 2.402 21 Y HA 0.543 5.095 4.550 0.003 0.000 0.332 21 Y C 0.391 176.297 175.900 0.011 0.000 0.960 21 Y CA -0.845 57.264 58.100 0.014 0.000 1.228 21 Y CB 1.274 39.740 38.460 0.009 0.000 1.120 21 Y HN 0.549 nan 8.280 nan 0.000 0.491 22 K N 3.069 123.524 120.400 0.091 0.000 2.463 22 K HA 0.338 4.659 4.320 0.003 0.000 0.255 22 K C -1.153 175.468 176.600 0.035 0.000 0.942 22 K CA -0.525 55.800 56.287 0.064 0.000 0.814 22 K CB 0.883 33.408 32.500 0.042 0.000 1.122 22 K HN 0.568 nan 8.250 nan 0.000 0.425 23 D N 4.115 124.539 120.400 0.041 0.000 2.737 23 D HA -0.193 4.448 4.640 0.003 0.000 0.238 23 D C -0.742 175.567 176.300 0.016 0.000 1.157 23 D CA 1.156 55.170 54.000 0.023 0.000 0.694 23 D CB -0.968 39.837 40.800 0.007 0.000 1.021 23 D HN 0.926 nan 8.370 nan 0.000 0.420 24 N N -0.705 118.019 118.700 0.039 0.000 2.741 24 N HA -0.239 4.502 4.740 0.003 0.000 0.250 24 N C -0.343 175.169 175.510 0.004 0.000 1.115 24 N CA 1.482 54.552 53.050 0.034 0.000 0.724 24 N CB -0.654 37.843 38.487 0.017 0.000 1.090 24 N HN 0.673 nan 8.380 nan 0.000 0.558 25 E N -0.259 119.932 120.200 -0.014 0.000 2.356 25 E HA 0.486 4.837 4.350 0.003 0.000 0.275 25 E C -0.948 175.561 176.600 -0.151 0.000 0.904 25 E CA -0.878 55.473 56.400 -0.082 0.000 0.757 25 E CB 2.157 31.791 29.700 -0.110 0.000 1.232 25 E HN 0.058 nan 8.360 nan 0.000 0.442 26 L N 2.894 123.983 121.223 -0.223 0.000 2.296 26 L HA 0.448 4.789 4.340 0.003 0.000 0.286 26 L C -1.677 175.058 176.870 -0.225 0.000 1.023 26 L CA -0.277 54.335 54.840 -0.380 0.000 0.812 26 L CB 0.752 42.569 42.059 -0.404 0.000 1.223 26 L HN 0.453 nan 8.230 nan 0.000 0.421 27 L N 5.273 126.377 121.223 -0.198 0.000 2.294 27 L HA 0.563 4.905 4.340 0.003 0.000 0.283 27 L C -0.386 176.489 176.870 0.008 0.000 1.015 27 L CA -0.109 54.712 54.840 -0.031 0.000 0.831 27 L CB 1.734 43.806 42.059 0.022 0.000 1.217 27 L HN 0.594 nan 8.230 nan 0.000 0.420 28 T N 2.669 117.282 114.554 0.098 0.000 2.812 28 T HA 0.383 4.735 4.350 0.003 0.000 0.282 28 T C -0.332 174.526 174.700 0.264 0.000 0.990 28 T CA -0.812 61.373 62.100 0.143 0.000 0.960 28 T CB 1.352 70.283 68.868 0.105 0.000 0.948 28 T HN 0.339 nan 8.240 nan 0.000 0.438 29 K N 2.419 122.957 120.400 0.231 0.000 2.218 29 K HA 0.515 4.836 4.320 0.003 0.000 0.276 29 K C -1.178 175.651 176.600 0.381 0.000 1.022 29 K CA -0.714 55.730 56.287 0.261 0.000 0.946 29 K CB 0.970 33.569 32.500 0.165 0.000 1.000 29 K HN 0.590 nan 8.250 nan 0.000 0.468 30 Y N -0.043 120.425 120.300 0.280 0.000 2.519 30 Y HA 0.180 4.732 4.550 0.003 0.000 0.336 30 Y C -1.259 174.833 175.900 0.319 0.000 1.089 30 Y CA -0.736 57.554 58.100 0.318 0.000 1.025 30 Y CB 2.237 40.973 38.460 0.460 0.000 1.318 30 Y HN 0.532 nan 8.280 nan 0.000 0.452 31 S N 6.208 121.565 115.700 -0.571 0.000 2.528 31 S HA 0.247 4.719 4.470 0.003 0.000 0.303 31 S C -1.402 172.813 174.600 -0.642 0.000 1.123 31 S CA -0.398 57.558 58.200 -0.406 0.000 1.138 31 S CB -0.417 62.654 63.200 -0.215 0.000 0.984 31 S HN 0.594 nan 8.310 nan 0.000 0.474 32 Y N 4.481 124.563 120.300 -0.363 0.000 2.584 32 Y HA 0.294 4.845 4.550 0.003 0.000 0.351 32 Y C 0.268 176.199 175.900 0.051 0.000 1.030 32 Y CA -0.040 58.064 58.100 0.006 0.000 1.332 32 Y CB 0.200 38.995 38.460 0.559 0.000 1.148 32 Y HN 0.563 nan 8.280 nan 0.000 0.528 33 E N 4.746 124.687 120.200 -0.432 0.000 2.248 33 E HA 0.330 4.682 4.350 0.003 0.000 0.272 33 E C -0.870 175.360 176.600 -0.616 0.000 1.008 33 E CA -0.894 55.261 56.400 -0.409 0.000 0.856 33 E CB 1.518 31.099 29.700 -0.199 0.000 1.120 33 E HN 0.705 nan 8.360 nan 0.000 0.397 34 N N -0.136 118.325 118.700 -0.399 0.000 3.449 34 N HA 0.677 5.418 4.740 0.003 0.000 0.312 34 N C -2.231 173.213 175.510 -0.110 0.000 1.557 34 N CA -0.379 52.513 53.050 -0.264 0.000 0.864 34 N CB 1.751 40.077 38.487 -0.269 0.000 1.799 34 N HN 0.490 nan 8.380 nan 0.000 0.554 35 A N -0.104 122.693 122.820 -0.039 0.000 2.577 35 A HA 0.595 4.917 4.320 0.003 0.000 0.297 35 A C -1.672 175.923 177.584 0.018 0.000 1.060 35 A CA -0.478 51.553 52.037 -0.011 0.000 0.697 35 A CB 0.809 19.802 19.000 -0.012 0.000 1.281 35 A HN 0.343 nan 8.150 nan 0.000 0.402 36 V N 1.296 121.224 119.914 0.023 0.000 2.612 36 V HA 0.712 4.834 4.120 0.003 0.000 0.301 36 V C -0.049 176.071 176.094 0.044 0.000 1.046 36 V CA -0.510 61.811 62.300 0.034 0.000 0.946 36 V CB 1.516 33.356 31.823 0.029 0.000 1.003 36 V HN 0.777 nan 8.190 nan 0.000 0.459 37 V N 2.355 122.305 119.914 0.060 0.000 3.001 37 V HA 0.757 4.879 4.120 0.003 0.000 0.314 37 V C -0.265 175.883 176.094 0.090 0.000 1.099 37 V CA -0.433 61.924 62.300 0.095 0.000 0.989 37 V CB 2.613 34.521 31.823 0.141 0.000 1.040 37 V HN 0.979 nan 8.190 nan 0.000 0.434 38 T N 2.177 116.787 114.554 0.095 0.000 3.032 38 T HA 0.446 4.797 4.350 0.003 0.000 0.312 38 T C -0.495 174.197 174.700 -0.014 0.000 1.078 38 T CA -0.662 61.462 62.100 0.039 0.000 1.028 38 T CB 2.124 71.000 68.868 0.012 0.000 1.091 38 T HN 0.636 nan 8.240 nan 0.000 0.457 39 K N 1.696 122.037 120.400 -0.098 0.000 2.583 39 K HA 0.803 5.125 4.320 0.003 0.000 0.266 39 K C 0.125 176.609 176.600 -0.193 0.000 1.037 39 K CA -0.233 55.879 56.287 -0.293 0.000 0.996 39 K CB 0.480 32.780 32.500 -0.334 0.000 1.307 39 K HN 0.852 nan 8.250 nan 0.000 0.502 40 T N -3.606 110.817 114.554 -0.218 0.000 2.885 40 T HA 0.546 4.898 4.350 0.003 0.000 0.322 40 T C 0.496 175.124 174.700 -0.120 0.000 1.387 40 T CA -0.354 61.667 62.100 -0.132 0.000 1.041 40 T CB 1.172 69.977 68.868 -0.105 0.000 1.287 40 T HN 0.401 nan 8.240 nan 0.000 0.491 41 A N 1.639 124.411 122.820 -0.079 0.000 1.986 41 A HA -0.047 4.275 4.320 0.003 0.000 0.220 41 A C 2.352 179.898 177.584 -0.064 0.000 1.171 41 A CA 2.482 54.481 52.037 -0.063 0.000 0.640 41 A CB -1.282 17.692 19.000 -0.043 0.000 0.811 41 A HN 1.592 nan 8.150 nan 0.000 0.451 42 S N -1.979 113.681 115.700 -0.066 0.000 2.562 42 S HA 0.372 4.844 4.470 0.003 0.000 0.221 42 S C 1.250 175.805 174.600 -0.075 0.000 0.975 42 S CA 0.991 59.157 58.200 -0.056 0.000 0.918 42 S CB -0.381 62.794 63.200 -0.041 0.000 0.772 42 S HN 2.038 nan 8.310 nan 0.000 0.531 43 G N 1.365 110.088 108.800 -0.129 0.000 2.255 43 G HA2 -0.219 3.743 3.960 0.003 0.000 0.239 43 G HA3 -0.219 3.743 3.960 0.003 0.000 0.239 43 G C -0.234 174.525 174.900 -0.235 0.000 1.083 43 G CA -0.094 44.887 45.100 -0.199 0.000 0.826 43 G HN 0.680 nan 8.290 nan 0.000 0.493 44 R N -0.421 119.939 120.500 -0.234 0.000 2.445 44 R HA 0.653 4.994 4.340 0.003 0.000 0.308 44 R C -0.768 175.404 176.300 -0.214 0.000 0.961 44 R CA -0.928 55.091 56.100 -0.135 0.000 0.862 44 R CB 0.558 30.832 30.300 -0.043 0.000 1.144 44 R HN 0.020 nan 8.270 nan 0.000 0.447 45 F N 2.915 122.868 119.950 0.005 0.000 2.404 45 F HA 0.219 4.748 4.527 0.003 0.000 0.358 45 F C 0.360 176.162 175.800 0.004 0.000 1.120 45 F CA -0.311 57.692 58.000 0.005 0.000 1.144 45 F CB 1.149 40.153 39.000 0.007 0.000 1.133 45 F HN 0.246 nan 8.300 nan 0.000 0.495 46 D N 3.884 124.365 120.400 0.135 0.000 2.396 46 D HA 0.225 4.866 4.640 0.003 0.000 0.225 46 D C -0.522 175.835 176.300 0.094 0.000 1.121 46 D CA 0.042 54.094 54.000 0.087 0.000 0.853 46 D CB 1.882 42.706 40.800 0.041 0.000 1.043 46 D HN 0.118 nan 8.370 nan 0.000 0.500 47 V N 2.588 122.552 119.914 0.084 0.000 2.364 47 V HA 0.233 4.354 4.120 0.003 0.000 0.272 47 V C 0.736 176.852 176.094 0.035 0.000 1.036 47 V CA -0.334 62.003 62.300 0.061 0.000 0.880 47 V CB 1.461 33.311 31.823 0.046 0.000 0.991 47 V HN 0.461 nan 8.190 nan 0.000 0.460 48 T N 7.277 121.848 114.554 0.029 0.000 2.893 48 T HA 0.466 4.818 4.350 0.003 0.000 0.324 48 T C -2.449 172.255 174.700 0.006 0.000 1.082 48 T CA -1.939 60.170 62.100 0.016 0.000 0.983 48 T CB 1.166 70.044 68.868 0.015 0.000 1.005 48 T HN 0.403 nan 8.240 nan 0.000 0.475 49 P HA 0.187 nan 4.420 nan 0.000 0.270 49 P C -0.693 176.594 177.300 -0.023 0.000 1.216 49 P CA 0.074 63.162 63.100 -0.019 0.000 0.788 49 P CB 0.438 32.125 31.700 -0.023 0.000 0.883 50 T N 0.489 115.016 114.554 -0.045 0.000 3.109 50 T HA 0.427 4.779 4.350 0.003 0.000 0.311 50 T C -1.250 173.402 174.700 -0.080 0.000 1.011 50 T CA -0.419 61.656 62.100 -0.041 0.000 1.026 50 T CB 1.065 69.924 68.868 -0.014 0.000 1.047 50 T HN 0.202 nan 8.240 nan 0.000 0.448 51 V N 3.527 123.408 119.914 -0.055 0.000 2.680 51 V HA 0.904 5.025 4.120 0.003 0.000 0.309 51 V C -1.633 174.440 176.094 -0.035 0.000 1.052 51 V CA -0.447 61.811 62.300 -0.069 0.000 0.908 51 V CB 1.971 33.752 31.823 -0.069 0.000 1.001 51 V HN 0.863 nan 8.190 nan 0.000 0.431 52 Q N 4.003 123.793 119.800 -0.016 0.000 2.280 52 Q HA 0.444 4.785 4.340 0.003 0.000 0.259 52 Q C -1.813 174.065 176.000 -0.204 0.000 0.964 52 Q CA -0.397 55.355 55.803 -0.086 0.000 0.844 52 Q CB 1.979 30.734 28.738 0.028 0.000 1.334 52 Q HN 0.769 nan 8.270 nan 0.000 0.423 53 D N 2.948 123.170 120.400 -0.297 0.000 2.264 53 D HA 0.412 5.054 4.640 0.003 0.000 0.249 53 D C -0.646 175.385 176.300 -0.448 0.000 1.070 53 D CA 0.371 54.227 54.000 -0.240 0.000 0.912 53 D CB 0.671 41.395 40.800 -0.126 0.000 1.193 53 D HN 0.470 nan 8.370 nan 0.000 0.427 54 Y N -0.699 119.657 120.300 0.094 0.000 2.609 54 Y HA 0.539 5.091 4.550 0.003 0.000 0.342 54 Y C -0.300 175.628 175.900 0.047 0.000 1.058 54 Y CA -1.077 57.038 58.100 0.024 0.000 1.055 54 Y CB 2.012 40.459 38.460 -0.021 0.000 1.292 54 Y HN -0.026 nan 8.280 nan 0.000 0.476 55 V N 2.666 122.654 119.914 0.124 0.000 2.445 55 V HA 0.291 4.413 4.120 0.003 0.000 0.283 55 V C -1.113 175.089 176.094 0.179 0.000 1.014 55 V CA -0.868 61.531 62.300 0.165 0.000 0.852 55 V CB 0.391 32.271 31.823 0.094 0.000 1.021 55 V HN 0.495 nan 8.190 nan 0.000 0.435 56 F N 3.081 123.226 119.950 0.326 0.000 2.375 56 F HA 0.597 5.126 4.527 0.003 0.000 0.333 56 F C 0.462 176.350 175.800 0.147 0.000 1.104 56 F CA -0.228 57.929 58.000 0.263 0.000 1.149 56 F CB 1.232 40.327 39.000 0.158 0.000 1.190 56 F HN 0.287 nan 8.300 nan 0.000 0.533 57 K N 3.470 123.986 120.400 0.192 0.000 2.471 57 K HA 0.536 4.858 4.320 0.003 0.000 0.252 57 K C -1.944 174.591 176.600 -0.108 0.000 0.938 57 K CA -0.589 55.638 56.287 -0.100 0.000 0.796 57 K CB 1.345 33.520 32.500 -0.541 0.000 1.161 57 K HN 0.727 nan 8.250 nan 0.000 0.425 58 L N 4.257 125.400 121.223 -0.134 0.000 2.316 58 L HA 0.324 4.666 4.340 0.003 0.000 0.280 58 L C -0.818 175.957 176.870 -0.158 0.000 1.006 58 L CA -0.724 54.017 54.840 -0.166 0.000 0.836 58 L CB 1.308 43.268 42.059 -0.166 0.000 1.221 58 L HN 0.801 nan 8.230 nan 0.000 0.418 59 D N 4.795 125.101 120.400 -0.156 0.000 2.363 59 D HA 0.022 4.663 4.640 0.003 0.000 0.263 59 D C 1.054 177.306 176.300 -0.080 0.000 1.258 59 D CA 0.166 54.099 54.000 -0.112 0.000 0.907 59 D CB 1.153 41.895 40.800 -0.098 0.000 1.107 59 D HN 0.573 nan 8.370 nan 0.000 0.495 60 L N 3.499 124.696 121.223 -0.044 0.000 2.217 60 L HA -0.057 4.284 4.340 0.003 0.000 0.211 60 L C 1.267 178.147 176.870 0.018 0.000 1.107 60 L CA 0.677 55.518 54.840 0.002 0.000 0.783 60 L CB -0.196 41.886 42.059 0.038 0.000 0.919 60 L HN 0.187 nan 8.230 nan 0.000 0.442 61 K N 2.931 123.334 120.400 0.006 0.000 2.079 61 K HA 0.001 4.322 4.320 0.003 0.000 0.255 61 K C 0.020 176.629 176.600 0.014 0.000 1.114 61 K CA 0.091 56.385 56.287 0.012 0.000 1.056 61 K CB -0.267 32.236 32.500 0.005 0.000 1.176 61 K HN 0.243 nan 8.250 nan 0.000 0.353 62 K N 2.600 123.019 120.400 0.031 0.000 2.237 62 K HA 0.242 4.563 4.320 0.003 0.000 0.270 62 K C -2.121 174.500 176.600 0.036 0.000 1.015 62 K CA -1.591 54.722 56.287 0.042 0.000 0.949 62 K CB 0.204 32.746 32.500 0.071 0.000 0.976 62 K HN 0.132 nan 8.250 nan 0.000 0.472 63 P HA -0.022 nan 4.420 nan 0.000 0.268 63 P C -0.261 177.061 177.300 0.037 0.000 1.205 63 P CA 0.062 63.181 63.100 0.032 0.000 0.771 63 P CB 0.877 32.597 31.700 0.033 0.000 0.858 64 E N 1.028 121.243 120.200 0.025 0.000 2.204 64 E HA -0.070 4.281 4.350 0.003 0.000 0.194 64 E C 0.169 176.788 176.600 0.030 0.000 0.989 64 E CA 1.053 57.467 56.400 0.023 0.000 0.824 64 E CB 0.187 29.894 29.700 0.012 0.000 0.756 64 E HN 0.375 nan 8.360 nan 0.000 0.477 65 K N 0.693 121.112 120.400 0.033 0.000 2.535 65 K HA 0.316 4.637 4.320 0.003 0.000 0.251 65 K C -1.130 175.503 176.600 0.055 0.000 0.942 65 K CA -0.422 55.894 56.287 0.048 0.000 0.798 65 K CB 2.206 34.715 32.500 0.014 0.000 1.267 65 K HN -0.027 nan 8.250 nan 0.000 0.434 66 L N 2.432 123.721 121.223 0.108 0.000 2.262 66 L HA 0.454 4.796 4.340 0.003 0.000 0.288 66 L C 0.130 177.016 176.870 0.027 0.000 1.035 66 L CA -0.280 54.593 54.840 0.055 0.000 0.820 66 L CB 1.052 43.140 42.059 0.048 0.000 1.204 66 L HN 0.704 nan 8.230 nan 0.000 0.424 67 G N 6.443 115.267 108.800 0.040 0.000 2.365 67 G HA2 0.399 4.361 3.960 0.003 0.000 0.249 67 G HA3 0.399 4.361 3.960 0.003 0.000 0.249 67 G C -0.465 174.536 174.900 0.168 0.000 1.288 67 G CA -0.281 44.928 45.100 0.182 0.000 0.887 67 G HN 0.637 nan 8.290 nan 0.000 0.524 68 I N 2.278 122.943 120.570 0.158 0.000 2.499 68 I HA 0.324 4.495 4.170 0.003 0.000 0.288 68 I C -0.277 175.682 176.117 -0.262 0.000 1.048 68 I CA -0.493 60.745 61.300 -0.104 0.000 1.062 68 I CB 2.246 40.085 38.000 -0.269 0.000 1.238 68 I HN 0.243 nan 8.210 nan 0.000 0.426 69 M N 7.102 126.518 119.600 -0.305 0.000 2.142 69 M HA 0.439 4.921 4.480 0.003 0.000 0.299 69 M C -1.405 174.755 176.300 -0.233 0.000 0.960 69 M CA -0.789 54.217 55.300 -0.491 0.000 0.920 69 M CB 2.032 34.262 32.600 -0.615 0.000 1.541 69 M HN 0.225 nan 8.290 nan 0.000 0.429 70 L N 4.114 125.175 121.223 -0.271 0.000 2.334 70 L HA 0.590 4.932 4.340 0.003 0.000 0.275 70 L C -0.278 176.528 176.870 -0.107 0.000 1.036 70 L CA -0.215 54.521 54.840 -0.174 0.000 0.807 70 L CB 1.426 43.365 42.059 -0.198 0.000 1.231 70 L HN 0.592 nan 8.230 nan 0.000 0.438 71 I N 2.122 122.556 120.570 -0.227 0.000 2.371 71 I HA 0.508 4.679 4.170 0.003 0.000 0.282 71 I C 0.582 176.331 176.117 -0.613 0.000 1.031 71 I CA -0.166 60.866 61.300 -0.446 0.000 1.180 71 I CB 0.905 38.392 38.000 -0.855 0.000 1.336 71 I HN 0.770 nan 8.210 nan 0.000 0.467 72 G N 4.453 113.003 108.800 -0.417 0.000 2.189 72 G HA2 -0.201 3.761 3.960 0.003 0.000 0.113 72 G HA3 -0.201 3.761 3.960 0.003 0.000 0.113 72 G C 0.359 175.109 174.900 -0.250 0.000 1.038 72 G CA -0.293 44.582 45.100 -0.375 0.000 0.704 72 G HN 0.569 nan 8.290 nan 0.000 0.490 73 L N 0.895 121.991 121.223 -0.212 0.000 2.187 73 L HA 0.255 4.596 4.340 0.003 0.000 0.213 73 L C 2.176 178.960 176.870 -0.144 0.000 1.100 73 L CA 3.190 57.923 54.840 -0.178 0.000 0.765 73 L CB -0.225 41.719 42.059 -0.193 0.000 0.904 73 L HN 0.456 nan 8.230 nan 0.000 0.437 74 G N -1.327 107.389 108.800 -0.140 0.000 3.189 74 G HA2 0.316 4.278 3.960 0.003 0.000 0.225 74 G HA3 0.316 4.278 3.960 0.003 0.000 0.225 74 G C 0.732 175.561 174.900 -0.118 0.000 1.159 74 G CA 0.201 45.231 45.100 -0.117 0.000 0.763 74 G HN 0.599 nan 8.290 nan 0.000 0.549 75 G N -0.017 108.703 108.800 -0.133 0.000 2.588 75 G HA2 0.156 4.117 3.960 0.003 0.000 0.278 75 G HA3 0.156 4.117 3.960 0.003 0.000 0.278 75 G C 0.785 175.625 174.900 -0.100 0.000 1.307 75 G CA -0.330 44.696 45.100 -0.123 0.000 1.016 75 G HN 0.280 nan 8.290 nan 0.000 0.503 76 N N -0.579 118.069 118.700 -0.085 0.000 2.043 76 N HA -0.169 4.573 4.740 0.003 0.000 0.193 76 N C 2.054 177.524 175.510 -0.065 0.000 1.037 76 N CA 1.520 54.529 53.050 -0.069 0.000 0.851 76 N CB -0.069 38.386 38.487 -0.054 0.000 1.027 76 N HN 0.562 nan 8.380 nan 0.000 0.422 77 N N 0.011 118.671 118.700 -0.066 0.000 2.135 77 N HA -0.060 4.681 4.740 0.003 0.000 0.186 77 N C 2.069 177.539 175.510 -0.066 0.000 1.027 77 N CA 0.741 53.758 53.050 -0.056 0.000 0.849 77 N CB -0.202 38.254 38.487 -0.052 0.000 1.002 77 N HN 0.185 nan 8.380 nan 0.000 0.425 78 G N 1.082 109.827 108.800 -0.092 0.000 2.476 78 G HA2 -0.329 3.633 3.960 0.003 0.000 0.218 78 G HA3 -0.329 3.633 3.960 0.003 0.000 0.218 78 G C 1.701 176.553 174.900 -0.080 0.000 1.164 78 G CA 1.493 46.532 45.100 -0.101 0.000 0.768 78 G HN 0.439 nan 8.290 nan 0.000 0.560 79 S N -0.137 115.515 115.700 -0.080 0.000 2.371 79 S HA -0.091 4.381 4.470 0.003 0.000 0.224 79 S C 2.259 176.825 174.600 -0.057 0.000 1.029 79 S CA 1.851 60.010 58.200 -0.068 0.000 0.978 79 S CB -0.828 62.326 63.200 -0.077 0.000 0.833 79 S HN 0.275 nan 8.310 nan 0.000 0.466 80 T N 3.423 117.942 114.554 -0.058 0.000 2.759 80 T HA 0.012 4.363 4.350 0.003 0.000 0.269 80 T C 1.725 176.406 174.700 -0.032 0.000 1.042 80 T CA 1.161 63.229 62.100 -0.053 0.000 1.140 80 T CB -0.536 68.303 68.868 -0.048 0.000 0.864 80 T HN 0.188 nan 8.240 nan 0.000 0.455 81 L N 1.705 122.918 121.223 -0.017 0.000 1.989 81 L HA -0.089 4.252 4.340 0.003 0.000 0.211 81 L C 2.492 179.380 176.870 0.030 0.000 1.071 81 L CA 1.898 56.749 54.840 0.019 0.000 0.749 81 L CB -1.253 40.812 42.059 0.010 0.000 0.890 81 L HN 0.165 nan 8.230 nan 0.000 0.431 82 V N 0.529 120.446 119.914 0.004 0.000 2.407 82 V HA -0.249 3.872 4.120 0.003 0.000 0.248 82 V C 2.965 179.061 176.094 0.003 0.000 1.055 82 V CA 1.428 63.735 62.300 0.013 0.000 1.049 82 V CB -1.391 30.427 31.823 -0.008 0.000 0.662 82 V HN 0.578 nan 8.190 nan 0.000 0.455 83 A N 1.371 124.176 122.820 -0.025 0.000 1.841 83 A HA -0.266 4.055 4.320 0.003 0.000 0.216 83 A C 2.595 180.138 177.584 -0.068 0.000 1.199 83 A CA 2.831 54.836 52.037 -0.053 0.000 0.621 83 A CB -1.161 17.787 19.000 -0.088 0.000 0.835 83 A HN 0.701 nan 8.150 nan 0.000 0.445 84 S N -0.321 115.335 115.700 -0.073 0.000 2.387 84 S HA -0.176 4.295 4.470 0.003 0.000 0.230 84 S C 1.736 176.292 174.600 -0.074 0.000 1.035 84 S CA 1.709 59.840 58.200 -0.115 0.000 1.014 84 S CB -1.135 62.035 63.200 -0.049 0.000 0.836 84 S HN 0.296 nan 8.310 nan 0.000 0.466 85 V N 1.447 121.378 119.914 0.029 0.000 2.307 85 V HA -0.076 4.046 4.120 0.003 0.000 0.245 85 V C 2.581 178.668 176.094 -0.010 0.000 1.045 85 V CA 1.408 63.737 62.300 0.048 0.000 1.024 85 V CB -0.844 31.017 31.823 0.063 0.000 0.651 85 V HN 0.346 nan 8.190 nan 0.000 0.449 86 L N 0.388 121.621 121.223 0.015 0.000 2.017 86 L HA -0.095 4.247 4.340 0.003 0.000 0.208 86 L C 2.626 179.538 176.870 0.071 0.000 1.073 86 L CA 2.307 57.199 54.840 0.087 0.000 0.745 86 L CB -1.652 40.458 42.059 0.085 0.000 0.894 86 L HN 0.309 nan 8.230 nan 0.000 0.432 87 A N -0.239 122.565 122.820 -0.027 0.000 1.851 87 A HA -0.272 4.050 4.320 0.003 0.000 0.216 87 A C 2.165 179.696 177.584 -0.088 0.000 1.195 87 A CA 2.331 54.327 52.037 -0.067 0.000 0.622 87 A CB -0.915 17.988 19.000 -0.163 0.000 0.831 87 A HN 0.522 nan 8.150 nan 0.000 0.444 88 N N -0.697 117.897 118.700 -0.176 0.000 2.188 88 N HA -0.111 4.630 4.740 0.003 0.000 0.184 88 N C 1.734 177.170 175.510 -0.123 0.000 1.018 88 N CA 1.451 54.385 53.050 -0.192 0.000 0.858 88 N CB -0.188 38.083 38.487 -0.360 0.000 0.989 88 N HN 0.621 nan 8.380 nan 0.000 0.426 89 K N 0.340 120.640 120.400 -0.167 0.000 2.057 89 K HA -0.122 4.199 4.320 0.003 0.000 0.207 89 K C 0.248 176.598 176.600 -0.417 0.000 1.049 89 K CA 1.363 57.459 56.287 -0.319 0.000 0.931 89 K CB -0.026 32.185 32.500 -0.481 0.000 0.714 89 K HN 0.435 nan 8.250 nan 0.000 0.440 90 H N 0.014 119.070 119.070 -0.023 0.000 2.503 90 H HA 0.267 4.825 4.556 0.003 0.000 0.296 90 H C -0.910 174.404 175.328 -0.022 0.000 1.097 90 H CA -0.252 55.783 56.048 -0.021 0.000 1.055 90 H CB -0.268 29.481 29.762 -0.022 0.000 1.580 90 H HN 0.290 nan 8.280 nan 0.000 0.546 91 N N 1.130 119.845 118.700 0.026 0.000 2.700 91 N HA -0.177 4.565 4.740 0.003 0.000 0.265 91 N C -0.284 175.249 175.510 0.039 0.000 0.975 91 N CA 0.316 53.374 53.050 0.014 0.000 0.800 91 N CB -0.390 38.103 38.487 0.009 0.000 0.908 91 N HN 0.273 nan 8.380 nan 0.000 0.551 92 V N -0.508 119.436 119.914 0.051 0.000 2.299 92 V HA 0.184 4.306 4.120 0.003 0.000 0.255 92 V C 0.742 176.917 176.094 0.134 0.000 1.100 92 V CA -0.786 61.555 62.300 0.068 0.000 0.938 92 V CB 0.264 32.118 31.823 0.052 0.000 1.139 92 V HN 0.270 nan 8.190 nan 0.000 0.490 93 E N 5.664 125.921 120.200 0.095 0.000 2.425 93 E HA 0.515 4.866 4.350 0.003 0.000 0.258 93 E C -0.424 176.290 176.600 0.190 0.000 1.151 93 E CA -0.339 56.110 56.400 0.081 0.000 0.958 93 E CB 0.473 30.147 29.700 -0.043 0.000 0.968 93 E HN 0.846 nan 8.360 nan 0.000 0.451 94 F N -2.952 116.964 119.950 -0.057 0.000 2.685 94 F HA 0.419 4.948 4.527 0.003 0.000 0.315 94 F C -1.044 174.733 175.800 -0.038 0.000 1.126 94 F CA -1.507 56.463 58.000 -0.050 0.000 0.950 94 F CB 0.973 39.938 39.000 -0.058 0.000 1.360 94 F HN 0.158 nan 8.300 nan 0.000 0.469 95 Q N 1.088 120.900 119.800 0.020 0.000 2.230 95 Q HA 0.682 5.023 4.340 0.003 0.000 0.253 95 Q C -0.889 175.118 176.000 0.012 0.000 0.919 95 Q CA -0.355 55.417 55.803 -0.052 0.000 0.908 95 Q CB 2.157 30.901 28.738 0.010 0.000 1.245 95 Q HN 0.890 nan 8.270 nan 0.000 0.437 96 T N 0.436 114.957 114.554 -0.055 0.000 2.865 96 T HA 0.219 4.571 4.350 0.003 0.000 0.294 96 T C 0.851 175.549 174.700 -0.002 0.000 1.119 96 T CA -0.841 61.261 62.100 0.003 0.000 1.007 96 T CB 1.175 70.017 68.868 -0.043 0.000 1.225 96 T HN 0.533 nan 8.240 nan 0.000 0.515 97 K N 0.364 120.774 120.400 0.018 0.000 2.574 97 K HA 0.033 4.355 4.320 0.003 0.000 0.193 97 K C 0.823 177.419 176.600 -0.006 0.000 1.035 97 K CA 1.331 57.624 56.287 0.010 0.000 0.982 97 K CB 0.161 32.672 32.500 0.017 0.000 0.795 97 K HN 0.352 nan 8.250 nan 0.000 0.491 98 E N 0.456 120.643 120.200 -0.020 0.000 2.460 98 E HA 0.169 4.521 4.350 0.003 0.000 0.200 98 E C 0.280 176.844 176.600 -0.059 0.000 1.011 98 E CA 0.610 56.990 56.400 -0.033 0.000 0.912 98 E CB 1.220 30.901 29.700 -0.033 0.000 0.953 98 E HN 0.536 nan 8.360 nan 0.000 0.494 99 G N -0.322 108.432 108.800 -0.078 0.000 2.384 99 G HA2 -0.183 3.778 3.960 0.003 0.000 0.668 99 G HA3 -0.183 3.778 3.960 0.003 0.000 0.668 99 G C -0.997 173.797 174.900 -0.176 0.000 1.280 99 G CA -0.589 44.451 45.100 -0.099 0.000 0.992 99 G HN 0.359 nan 8.290 nan 0.000 0.512 100 V N 1.129 120.939 119.914 -0.172 0.000 2.450 100 V HA 0.491 4.612 4.120 0.003 0.000 0.281 100 V C 0.396 176.289 176.094 -0.335 0.000 1.019 100 V CA 0.159 62.310 62.300 -0.248 0.000 1.062 100 V CB 0.178 31.907 31.823 -0.157 0.000 0.979 100 V HN 0.655 nan 8.190 nan 0.000 0.477 101 K N 5.222 125.246 120.400 -0.626 0.000 2.118 101 K HA 0.519 4.840 4.320 0.003 0.000 0.254 101 K C -0.633 175.668 176.600 -0.500 0.000 0.961 101 K CA -0.713 55.189 56.287 -0.642 0.000 0.876 101 K CB 1.626 33.543 32.500 -0.972 0.000 1.077 101 K HN 0.687 nan 8.250 nan 0.000 0.440 102 Q N 1.261 120.915 119.800 -0.243 0.000 2.274 102 Q HA 0.421 4.762 4.340 0.003 0.000 0.260 102 Q C -2.271 173.709 176.000 -0.034 0.000 0.974 102 Q CA -2.148 53.593 55.803 -0.103 0.000 0.876 102 Q CB 1.049 29.734 28.738 -0.088 0.000 1.297 102 Q HN 0.285 nan 8.270 nan 0.000 0.446 103 P HA 0.129 nan 4.420 nan 0.000 0.271 103 P C -0.370 176.789 177.300 -0.235 0.000 1.218 103 P CA 0.041 63.090 63.100 -0.085 0.000 0.780 103 P CB 0.684 32.320 31.700 -0.107 0.000 0.901 104 N N 0.599 119.068 118.700 -0.385 0.000 3.364 104 N HA 0.185 4.927 4.740 0.003 0.000 0.294 104 N C -1.229 173.979 175.510 -0.503 0.000 1.562 104 N CA -0.556 52.258 53.050 -0.394 0.000 0.862 104 N CB 0.693 38.871 38.487 -0.514 0.000 1.691 104 N HN 0.147 nan 8.380 nan 0.000 0.572 105 Y N -0.139 120.187 120.300 0.044 0.000 2.721 105 Y HA 0.445 4.997 4.550 0.003 0.000 0.251 105 Y C -0.344 175.694 175.900 0.230 0.000 1.136 105 Y CA -0.821 57.324 58.100 0.076 0.000 1.142 105 Y CB 0.033 38.508 38.460 0.025 0.000 1.212 105 Y HN 0.337 nan 8.280 nan 0.000 0.565 106 F N 0.804 120.804 119.950 0.084 0.000 2.623 106 F HA 0.154 4.682 4.527 0.002 0.000 0.386 106 F C 1.537 177.379 175.800 0.070 0.000 1.068 106 F CA 1.233 59.270 58.000 0.061 0.000 1.265 106 F CB 0.416 39.438 39.000 0.036 0.000 1.026 106 F HN 0.468 nan 8.300 nan 0.000 0.568 107 G N 1.641 110.576 108.800 0.225 0.000 2.238 107 G HA2 -0.274 3.687 3.960 0.003 0.000 0.217 107 G HA3 -0.274 3.687 3.960 0.003 0.000 0.217 107 G C 0.177 175.167 174.900 0.149 0.000 0.996 107 G CA -0.015 45.183 45.100 0.164 0.000 0.632 107 G HN 0.758 nan 8.290 nan 0.000 0.503 108 S N 1.045 116.831 115.700 0.144 0.000 2.416 108 S HA 0.558 5.029 4.470 0.003 0.000 0.287 108 S C 1.576 176.181 174.600 0.008 0.000 1.139 108 S CA 0.376 58.619 58.200 0.070 0.000 1.058 108 S CB 0.478 63.700 63.200 0.036 0.000 0.967 108 S HN 0.354 nan 8.310 nan 0.000 0.495 109 M N 4.487 124.097 119.600 0.016 0.000 2.229 109 M HA -0.079 4.402 4.480 0.003 0.000 0.264 109 M C 1.902 177.954 176.300 -0.414 0.000 1.063 109 M CA 1.993 57.221 55.300 -0.120 0.000 1.114 109 M CB -0.727 31.828 32.600 -0.074 0.000 1.387 109 M HN 0.870 nan 8.290 nan 0.000 0.420 110 T N -2.498 111.783 114.554 -0.454 0.000 3.067 110 T HA 0.011 4.362 4.350 0.003 0.000 0.261 110 T C 1.545 176.085 174.700 -0.266 0.000 1.110 110 T CA 0.460 62.180 62.100 -0.634 0.000 1.113 110 T CB 0.095 68.689 68.868 -0.455 0.000 0.917 110 T HN 0.369 nan 8.240 nan 0.000 0.499 111 Q N -0.172 119.521 119.800 -0.178 0.000 2.442 111 Q HA 0.291 4.633 4.340 0.003 0.000 0.228 111 Q C 1.472 177.471 176.000 -0.000 0.000 0.902 111 Q CA 0.547 56.297 55.803 -0.087 0.000 0.933 111 Q CB 0.172 28.838 28.738 -0.120 0.000 1.071 111 Q HN 0.564 nan 8.270 nan 0.000 0.562 112 C N 0.811 120.112 119.300 0.001 0.000 2.742 112 C HA 0.491 4.953 4.460 0.003 0.000 0.283 112 C C 0.782 175.742 174.990 -0.050 0.000 1.451 112 C CA -0.616 58.400 59.018 -0.003 0.000 1.785 112 C CB -0.234 27.515 27.740 0.015 0.000 2.664 112 C HN 0.134 nan 8.230 nan 0.000 0.544 113 S N 0.965 116.646 115.700 -0.032 0.000 2.566 113 S HA 0.771 5.242 4.470 0.003 0.000 0.298 113 S C -0.147 174.500 174.600 0.077 0.000 1.083 113 S CA -0.059 58.136 58.200 -0.008 0.000 0.978 113 S CB 1.243 64.424 63.200 -0.031 0.000 1.073 113 S HN 0.550 nan 8.310 nan 0.000 0.491 114 T N 1.864 116.459 114.554 0.069 0.000 2.887 114 T HA 0.735 5.086 4.350 0.003 0.000 0.288 114 T C -0.739 174.081 174.700 0.200 0.000 1.021 114 T CA -0.793 61.382 62.100 0.125 0.000 1.000 114 T CB 0.833 69.748 68.868 0.078 0.000 1.034 114 T HN 0.473 nan 8.240 nan 0.000 0.467 115 L N 1.579 122.914 121.223 0.187 0.000 2.342 115 L HA 0.577 4.919 4.340 0.003 0.000 0.271 115 L C 0.204 177.126 176.870 0.087 0.000 1.008 115 L CA -1.180 53.730 54.840 0.118 0.000 0.818 115 L CB 2.108 44.118 42.059 -0.082 0.000 1.296 115 L HN 0.690 nan 8.230 nan 0.000 0.427 116 K N 2.397 122.739 120.400 -0.096 0.000 2.258 116 K HA 0.310 4.631 4.320 0.003 0.000 0.284 116 K C 0.371 176.796 176.600 -0.291 0.000 1.051 116 K CA -0.338 55.635 56.287 -0.524 0.000 0.923 116 K CB 0.833 32.900 32.500 -0.722 0.000 1.046 116 K HN 0.646 nan 8.250 nan 0.000 0.474 117 L N 3.217 124.283 121.223 -0.262 0.000 2.529 117 L HA 0.219 4.561 4.340 0.003 0.000 0.223 117 L C 1.081 177.861 176.870 -0.149 0.000 1.113 117 L CA 0.381 55.123 54.840 -0.163 0.000 0.861 117 L CB 0.048 42.038 42.059 -0.116 0.000 1.012 117 L HN 1.081 nan 8.230 nan 0.000 0.461 118 G N 0.658 109.341 108.800 -0.195 0.000 2.247 118 G HA2 0.007 3.969 3.960 0.003 0.000 0.229 118 G HA3 0.007 3.969 3.960 0.003 0.000 0.229 118 G C -1.060 173.755 174.900 -0.143 0.000 1.345 118 G CA -0.287 44.726 45.100 -0.144 0.000 1.100 118 G HN 0.045 nan 8.290 nan 0.000 0.473 119 I N -0.713 119.804 120.570 -0.088 0.000 3.076 119 I HA 0.819 4.991 4.170 0.003 0.000 0.313 119 I C -0.068 176.022 176.117 -0.044 0.000 1.053 119 I CA -0.829 60.433 61.300 -0.064 0.000 1.048 119 I CB 1.887 39.863 38.000 -0.039 0.000 1.264 119 I HN 0.748 nan 8.210 nan 0.000 0.498 120 D N 2.141 122.525 120.400 -0.027 0.000 2.589 120 D HA 0.270 4.912 4.640 0.003 0.000 0.268 120 D C 0.706 177.001 176.300 -0.009 0.000 1.182 120 D CA -0.623 53.367 54.000 -0.016 0.000 1.087 120 D CB 0.783 41.579 40.800 -0.008 0.000 1.186 120 D HN 0.679 nan 8.370 nan 0.000 0.620 121 A N -0.735 122.082 122.820 -0.004 0.000 2.207 121 A HA -0.007 4.315 4.320 0.003 0.000 0.205 121 A C 0.455 178.040 177.584 0.002 0.000 1.310 121 A CA 0.677 52.714 52.037 -0.001 0.000 0.926 121 A CB -1.020 17.980 19.000 0.000 0.000 0.778 121 A HN 0.537 nan 8.150 nan 0.000 0.497 122 E N -3.152 117.049 120.200 0.002 0.000 2.925 122 E HA 0.155 4.506 4.350 0.003 0.000 0.109 122 E C 0.513 177.117 176.600 0.006 0.000 0.832 122 E CA 0.189 56.592 56.400 0.005 0.000 1.502 122 E CB -1.381 28.323 29.700 0.006 0.000 0.930 122 E HN 1.228 nan 8.360 nan 0.000 0.374 123 G N 1.446 110.247 108.800 0.002 0.000 2.153 123 G HA2 -0.275 3.687 3.960 0.003 0.000 0.252 123 G HA3 -0.275 3.687 3.960 0.003 0.000 0.252 123 G C -0.372 174.529 174.900 0.002 0.000 0.994 123 G CA 0.334 45.435 45.100 0.002 0.000 0.698 123 G HN 0.235 nan 8.290 nan 0.000 0.521 124 N N 1.761 120.463 118.700 0.002 0.000 2.546 124 N HA 0.410 5.151 4.740 0.003 0.000 0.238 124 N C -0.361 175.150 175.510 0.002 0.000 0.984 124 N CA -0.614 52.443 53.050 0.011 0.000 0.935 124 N CB 0.871 39.369 38.487 0.019 0.000 1.122 124 N HN 0.195 nan 8.380 nan 0.000 0.510 125 D N 0.447 120.844 120.400 -0.005 0.000 2.908 125 D HA -0.103 4.539 4.640 0.003 0.000 0.215 125 D C -0.148 176.118 176.300 -0.057 0.000 1.095 125 D CA 0.846 54.803 54.000 -0.071 0.000 0.812 125 D CB 0.619 41.400 40.800 -0.032 0.000 1.180 125 D HN 0.045 nan 8.370 nan 0.000 0.512 126 V N 3.449 123.253 119.914 -0.184 0.000 2.444 126 V HA 0.272 4.394 4.120 0.003 0.000 0.294 126 V C -0.615 175.353 176.094 -0.211 0.000 1.022 126 V CA -0.752 61.492 62.300 -0.092 0.000 0.850 126 V CB 0.814 32.600 31.823 -0.062 0.000 0.992 126 V HN 0.351 nan 8.190 nan 0.000 0.426 127 Y N 2.544 122.832 120.300 -0.020 0.000 2.420 127 Y HA 0.815 5.367 4.550 0.003 0.000 0.334 127 Y C 0.470 176.357 175.900 -0.021 0.000 1.094 127 Y CA -0.467 57.619 58.100 -0.023 0.000 1.126 127 Y CB 2.019 40.467 38.460 -0.020 0.000 1.217 127 Y HN 0.721 nan 8.280 nan 0.000 0.462 128 A N 2.870 125.769 122.820 0.131 0.000 2.469 128 A HA 0.797 5.118 4.320 0.003 0.000 0.299 128 A C -3.029 174.601 177.584 0.077 0.000 1.098 128 A CA -2.341 49.736 52.037 0.067 0.000 0.737 128 A CB 1.315 20.321 19.000 0.010 0.000 1.312 128 A HN 0.466 nan 8.150 nan 0.000 0.414 129 P HA 0.130 nan 4.420 nan 0.000 0.267 129 P C 0.532 177.894 177.300 0.103 0.000 1.205 129 P CA 0.008 63.154 63.100 0.077 0.000 0.765 129 P CB 0.175 31.907 31.700 0.053 0.000 0.828 130 F N 4.583 124.506 119.950 -0.045 0.000 2.085 130 F HA -0.326 4.202 4.527 0.002 0.000 0.299 130 F C 1.728 177.458 175.800 -0.117 0.000 1.096 130 F CA 1.815 59.769 58.000 -0.078 0.000 1.227 130 F CB -0.044 38.913 39.000 -0.071 0.000 0.983 130 F HN 0.364 nan 8.300 nan 0.000 0.482 131 N N 0.067 118.932 118.700 0.276 0.000 2.434 131 N HA -0.080 4.662 4.740 0.003 0.000 0.196 131 N C 1.143 176.662 175.510 0.015 0.000 1.183 131 N CA 0.926 54.047 53.050 0.118 0.000 0.849 131 N CB -0.275 38.242 38.487 0.050 0.000 0.992 131 N HN 0.445 nan 8.380 nan 0.000 0.460 132 S N -0.280 115.419 115.700 -0.001 0.000 2.497 132 S HA 0.098 4.570 4.470 0.003 0.000 0.221 132 S C 1.820 176.392 174.600 -0.045 0.000 1.037 132 S CA -0.313 57.877 58.200 -0.016 0.000 0.920 132 S CB -0.194 63.004 63.200 -0.002 0.000 0.800 132 S HN 0.013 nan 8.310 nan 0.000 0.505 133 L N 1.479 122.644 121.223 -0.097 0.000 1.963 133 L HA 0.120 4.461 4.340 0.003 0.000 0.220 133 L C 0.928 177.750 176.870 -0.081 0.000 1.076 133 L CA 1.742 56.510 54.840 -0.120 0.000 0.772 133 L CB -0.737 41.191 42.059 -0.219 0.000 0.892 133 L HN 0.382 nan 8.230 nan 0.000 0.435 134 L N -0.847 120.315 121.223 -0.102 0.000 2.323 134 L HA 0.406 4.748 4.340 0.003 0.000 0.265 134 L C -2.275 174.616 176.870 0.035 0.000 1.012 134 L CA -2.077 52.763 54.840 -0.001 0.000 0.820 134 L CB 1.547 43.649 42.059 0.072 0.000 1.334 134 L HN -0.077 nan 8.230 nan 0.000 0.427 135 P HA 0.131 nan 4.420 nan 0.000 0.266 135 P C -1.193 176.210 177.300 0.172 0.000 1.215 135 P CA 0.266 63.431 63.100 0.107 0.000 0.763 135 P CB 0.711 32.472 31.700 0.101 0.000 0.806 136 M N 2.264 121.921 119.600 0.094 0.000 2.591 136 M HA 0.317 4.799 4.480 0.003 0.000 0.306 136 M C -0.252 176.097 176.300 0.082 0.000 1.190 136 M CA -1.333 54.035 55.300 0.113 0.000 0.889 136 M CB 2.674 35.273 32.600 -0.002 0.000 1.728 136 M HN -0.023 nan 8.290 nan 0.000 0.458 137 V N 1.998 121.979 119.914 0.112 0.000 2.555 137 V HA 0.180 4.302 4.120 0.003 0.000 0.286 137 V C 0.332 176.443 176.094 0.030 0.000 1.044 137 V CA -0.212 62.148 62.300 0.101 0.000 1.026 137 V CB 1.243 33.174 31.823 0.180 0.000 0.981 137 V HN 0.976 nan 8.190 nan 0.000 0.480 138 S N 7.015 122.676 115.700 -0.065 0.000 2.585 138 S HA 0.392 4.864 4.470 0.003 0.000 0.277 138 S C -1.235 173.022 174.600 -0.571 0.000 1.241 138 S CA -1.247 56.805 58.200 -0.246 0.000 1.041 138 S CB 1.519 64.609 63.200 -0.183 0.000 0.987 138 S HN 0.611 nan 8.310 nan 0.000 0.512 139 P HA -0.180 nan 4.420 nan 0.000 0.218 139 P C 0.567 177.318 177.300 -0.915 0.000 1.146 139 P CA 1.330 63.393 63.100 -1.730 0.000 0.813 139 P CB -0.371 30.548 31.700 -1.303 0.000 0.778 140 N N -0.374 118.067 118.700 -0.432 0.000 2.609 140 N HA -0.066 4.676 4.740 0.003 0.000 0.190 140 N C 0.510 175.934 175.510 -0.143 0.000 1.157 140 N CA 0.132 53.068 53.050 -0.189 0.000 0.918 140 N CB -0.150 38.274 38.487 -0.107 0.000 0.978 140 N HN 0.148 nan 8.380 nan 0.000 0.448 141 D N -0.523 119.787 120.400 -0.150 0.000 2.500 141 D HA 0.104 4.746 4.640 0.003 0.000 0.217 141 D C -0.020 176.410 176.300 0.216 0.000 1.159 141 D CA -0.134 53.881 54.000 0.024 0.000 0.828 141 D CB 0.383 41.204 40.800 0.035 0.000 1.039 141 D HN 0.136 nan 8.370 nan 0.000 0.512 142 F N 0.993 120.933 119.950 -0.016 0.000 2.459 142 F HA 0.151 4.680 4.527 0.003 0.000 0.346 142 F C 0.939 176.755 175.800 0.026 0.000 1.128 142 F CA -0.342 57.659 58.000 0.001 0.000 1.268 142 F CB 1.234 40.226 39.000 -0.013 0.000 1.161 142 F HN -0.365 nan 8.300 nan 0.000 0.583 143 V N 4.660 124.715 119.914 0.235 0.000 2.235 143 V HA 0.121 4.242 4.120 0.003 0.000 0.266 143 V C -0.039 176.215 176.094 0.266 0.000 1.055 143 V CA -0.550 61.871 62.300 0.203 0.000 0.844 143 V CB 0.686 32.584 31.823 0.124 0.000 1.097 143 V HN 0.433 nan 8.190 nan 0.000 0.453 144 V N 3.262 123.270 119.914 0.157 0.000 2.715 144 V HA 0.616 4.738 4.120 0.003 0.000 0.299 144 V C 0.558 176.621 176.094 -0.052 0.000 1.054 144 V CA 0.669 62.988 62.300 0.031 0.000 1.077 144 V CB 1.381 33.215 31.823 0.020 0.000 0.972 144 V HN 0.862 nan 8.190 nan 0.000 0.484 145 S N 1.693 117.220 115.700 -0.288 0.000 2.755 145 S HA 0.884 5.356 4.470 0.003 0.000 0.286 145 S C -0.366 173.862 174.600 -0.620 0.000 1.207 145 S CA 0.420 58.353 58.200 -0.445 0.000 0.892 145 S CB 1.350 64.165 63.200 -0.642 0.000 1.240 145 S HN 1.757 nan 8.310 nan 0.000 0.525 146 G N -0.278 108.029 108.800 -0.822 0.000 2.356 146 G HA2 0.246 4.208 3.960 0.003 0.000 0.266 146 G HA3 0.246 4.208 3.960 0.003 0.000 0.266 146 G C -2.109 172.218 174.900 -0.954 0.000 1.312 146 G CA -0.338 44.164 45.100 -0.997 0.000 0.922 146 G HN 0.629 nan 8.290 nan 0.000 0.480 147 W N -0.264 120.905 121.300 -0.217 0.000 2.902 147 W HA 0.705 5.367 4.660 0.003 0.000 0.346 147 W C -1.001 175.392 176.519 -0.210 0.000 1.139 147 W CA -0.158 57.093 57.345 -0.157 0.000 1.139 147 W CB 2.272 31.686 29.460 -0.078 0.000 1.439 147 W HN 0.766 nan 8.180 nan 0.000 0.558 148 D N -0.241 120.213 120.400 0.090 0.000 2.747 148 D HA 0.143 4.784 4.640 0.003 0.000 0.218 148 D C 0.550 176.827 176.300 -0.038 0.000 1.230 148 D CA -0.559 53.413 54.000 -0.047 0.000 0.774 148 D CB 1.238 41.982 40.800 -0.093 0.000 1.667 148 D HN 0.324 nan 8.370 nan 0.000 0.499 149 I N 0.324 120.835 120.570 -0.099 0.000 3.241 149 I HA 0.136 4.308 4.170 0.003 0.000 0.280 149 I C 0.235 176.286 176.117 -0.109 0.000 1.320 149 I CA 0.443 61.671 61.300 -0.119 0.000 1.413 149 I CB -0.472 37.373 38.000 -0.259 0.000 1.060 149 I HN 0.190 nan 8.210 nan 0.000 0.500 150 N N 1.719 120.365 118.700 -0.091 0.000 2.295 150 N HA 0.160 4.902 4.740 0.003 0.000 0.293 150 N C 0.258 175.735 175.510 -0.054 0.000 1.040 150 N CA -0.630 52.376 53.050 -0.074 0.000 0.840 150 N CB 1.065 39.498 38.487 -0.090 0.000 1.468 150 N HN 0.095 nan 8.380 nan 0.000 0.478 151 N N 2.639 121.317 118.700 -0.037 0.000 2.521 151 N HA 0.015 4.756 4.740 0.003 0.000 0.188 151 N C 0.207 175.698 175.510 -0.031 0.000 1.146 151 N CA -0.151 52.882 53.050 -0.028 0.000 0.893 151 N CB 0.009 38.488 38.487 -0.014 0.000 0.975 151 N HN 0.506 nan 8.380 nan 0.000 0.451 152 A N 1.689 124.485 122.820 -0.040 0.000 2.580 152 A HA -0.008 4.313 4.320 0.003 0.000 0.244 152 A C 0.632 178.195 177.584 -0.035 0.000 1.045 152 A CA -0.016 51.997 52.037 -0.039 0.000 0.761 152 A CB -0.205 18.761 19.000 -0.057 0.000 0.962 152 A HN 0.572 nan 8.150 nan 0.000 0.512 153 D N 2.101 122.493 120.400 -0.013 0.000 2.368 153 D HA 0.032 4.674 4.640 0.003 0.000 0.240 153 D C 0.803 177.100 176.300 -0.005 0.000 1.169 153 D CA -0.599 53.400 54.000 -0.001 0.000 0.906 153 D CB 0.571 41.389 40.800 0.030 0.000 1.187 153 D HN 0.234 nan 8.370 nan 0.000 0.435 154 L N 1.231 122.452 121.223 -0.003 0.000 2.187 154 L HA -0.193 4.149 4.340 0.003 0.000 0.213 154 L C 2.126 179.002 176.870 0.011 0.000 1.100 154 L CA 1.296 56.128 54.840 -0.013 0.000 0.765 154 L CB -1.414 40.635 42.059 -0.017 0.000 0.904 154 L HN 0.579 nan 8.230 nan 0.000 0.437 155 Y N 0.577 120.845 120.300 -0.053 0.000 2.163 155 Y HA -0.217 4.334 4.550 0.003 0.000 0.288 155 Y C 2.409 178.282 175.900 -0.044 0.000 1.136 155 Y CA 1.799 59.867 58.100 -0.053 0.000 1.147 155 Y CB -0.205 38.225 38.460 -0.050 0.000 0.987 155 Y HN 0.296 nan 8.280 nan 0.000 0.509 156 E N 0.081 120.168 120.200 -0.189 0.000 2.118 156 E HA -0.221 4.131 4.350 0.003 0.000 0.195 156 E C 2.360 178.830 176.600 -0.216 0.000 0.992 156 E CA 1.000 57.253 56.400 -0.245 0.000 0.804 156 E CB -0.344 29.305 29.700 -0.086 0.000 0.741 156 E HN 0.583 nan 8.360 nan 0.000 0.458 157 A N 1.155 123.886 122.820 -0.147 0.000 1.908 157 A HA -0.230 4.092 4.320 0.003 0.000 0.218 157 A C 2.159 179.657 177.584 -0.144 0.000 1.181 157 A CA 1.438 53.401 52.037 -0.124 0.000 0.627 157 A CB -0.444 18.498 19.000 -0.097 0.000 0.818 157 A HN 0.156 nan 8.150 nan 0.000 0.445 158 M N -0.926 118.568 119.600 -0.177 0.000 2.059 158 M HA -0.247 4.234 4.480 0.003 0.000 0.259 158 M C 2.580 178.769 176.300 -0.185 0.000 1.072 158 M CA 1.961 57.159 55.300 -0.170 0.000 1.117 158 M CB -0.635 31.862 32.600 -0.171 0.000 1.320 158 M HN 0.528 nan 8.290 nan 0.000 0.408 159 Q N -0.344 119.283 119.800 -0.288 0.000 2.014 159 Q HA -0.270 4.072 4.340 0.003 0.000 0.207 159 Q C 2.086 178.007 176.000 -0.132 0.000 0.993 159 Q CA 1.950 57.624 55.803 -0.215 0.000 0.850 159 Q CB -0.572 27.995 28.738 -0.285 0.000 0.916 159 Q HN 0.483 nan 8.270 nan 0.000 0.417 160 R N 0.519 120.936 120.500 -0.138 0.000 2.103 160 R HA -0.165 4.177 4.340 0.003 0.000 0.242 160 R C 2.251 178.502 176.300 -0.080 0.000 1.142 160 R CA 1.865 57.906 56.100 -0.098 0.000 0.960 160 R CB -0.087 30.154 30.300 -0.098 0.000 0.858 160 R HN 0.115 nan 8.270 nan 0.000 0.439 161 S N 0.428 116.075 115.700 -0.087 0.000 2.368 161 S HA -0.096 4.376 4.470 0.003 0.000 0.224 161 S C 0.177 174.745 174.600 -0.053 0.000 1.029 161 S CA 1.041 59.199 58.200 -0.070 0.000 0.988 161 S CB -0.000 63.154 63.200 -0.076 0.000 0.838 161 S HN 0.450 nan 8.310 nan 0.000 0.462 162 Q N -0.661 119.106 119.800 -0.054 0.000 2.470 162 Q HA -0.143 4.199 4.340 0.003 0.000 0.294 162 Q C 0.176 176.161 176.000 -0.025 0.000 1.356 162 Q CA 0.232 56.016 55.803 -0.032 0.000 0.805 162 Q CB -1.927 26.798 28.738 -0.022 0.000 1.157 162 Q HN 0.376 nan 8.270 nan 0.000 0.431 163 V N -1.327 118.565 119.914 -0.037 0.000 3.013 163 V HA 0.072 4.194 4.120 0.003 0.000 0.238 163 V C 0.837 176.906 176.094 -0.043 0.000 1.161 163 V CA 0.591 62.870 62.300 -0.036 0.000 1.170 163 V CB 0.302 32.098 31.823 -0.045 0.000 0.917 163 V HN 0.292 nan 8.190 nan 0.000 0.478 164 L N 0.633 121.817 121.223 -0.066 0.000 2.421 164 L HA 0.400 4.741 4.340 0.003 0.000 0.263 164 L C 0.571 177.407 176.870 -0.056 0.000 1.122 164 L CA -0.083 54.696 54.840 -0.101 0.000 0.804 164 L CB 0.256 42.217 42.059 -0.164 0.000 1.150 164 L HN 0.264 nan 8.230 nan 0.000 0.457 165 E N 0.749 120.904 120.200 -0.075 0.000 2.480 165 E HA -0.162 4.190 4.350 0.003 0.000 0.258 165 E C 0.589 177.220 176.600 0.051 0.000 0.984 165 E CA 0.267 56.691 56.400 0.040 0.000 0.930 165 E CB 0.361 30.143 29.700 0.137 0.000 0.936 165 E HN 0.448 nan 8.360 nan 0.000 0.466 166 Y N 4.206 124.514 120.300 0.013 0.000 2.181 166 Y HA -0.339 4.213 4.550 0.002 0.000 0.284 166 Y C 1.809 177.733 175.900 0.041 0.000 1.179 166 Y CA 2.634 60.745 58.100 0.019 0.000 1.179 166 Y CB 0.023 38.498 38.460 0.023 0.000 0.973 166 Y HN 0.632 nan 8.280 nan 0.000 0.519 167 D N -0.559 119.837 120.400 -0.007 0.000 2.117 167 D HA -0.187 4.455 4.640 0.003 0.000 0.198 167 D C 2.107 178.361 176.300 -0.077 0.000 0.982 167 D CA 1.211 55.173 54.000 -0.063 0.000 0.828 167 D CB -0.361 40.506 40.800 0.111 0.000 0.967 167 D HN 0.343 nan 8.370 nan 0.000 0.464 168 L N 0.738 121.931 121.223 -0.050 0.000 1.989 168 L HA -0.194 4.147 4.340 0.003 0.000 0.211 168 L C 2.178 178.946 176.870 -0.169 0.000 1.071 168 L CA 1.853 56.577 54.840 -0.194 0.000 0.749 168 L CB -0.968 40.747 42.059 -0.573 0.000 0.890 168 L HN 0.158 nan 8.230 nan 0.000 0.431 169 Q N -1.209 118.498 119.800 -0.155 0.000 2.077 169 Q HA -0.284 4.058 4.340 0.003 0.000 0.206 169 Q C 2.220 178.201 176.000 -0.031 0.000 0.989 169 Q CA 1.751 57.511 55.803 -0.071 0.000 0.853 169 Q CB -0.343 28.360 28.738 -0.059 0.000 0.907 169 Q HN 0.528 nan 8.270 nan 0.000 0.418 170 Q N 0.733 120.420 119.800 -0.189 0.000 2.061 170 Q HA -0.138 4.204 4.340 0.003 0.000 0.204 170 Q C 2.003 177.916 176.000 -0.145 0.000 0.984 170 Q CA 1.595 57.274 55.803 -0.206 0.000 0.846 170 Q CB -0.295 28.227 28.738 -0.359 0.000 0.902 170 Q HN 0.371 nan 8.270 nan 0.000 0.421 171 R N -0.150 120.282 120.500 -0.114 0.000 2.096 171 R HA -0.051 4.290 4.340 0.003 0.000 0.235 171 R C 2.307 178.554 176.300 -0.088 0.000 1.127 171 R CA 0.976 57.026 56.100 -0.083 0.000 0.968 171 R CB -0.322 29.954 30.300 -0.039 0.000 0.861 171 R HN 0.244 nan 8.270 nan 0.000 0.440 172 L N 0.678 121.855 121.223 -0.077 0.000 2.418 172 L HA -0.009 4.332 4.340 0.003 0.000 0.218 172 L C 2.413 179.242 176.870 -0.069 0.000 1.125 172 L CA 0.449 55.254 54.840 -0.059 0.000 0.835 172 L CB -0.325 41.710 42.059 -0.040 0.000 0.953 172 L HN 0.137 nan 8.230 nan 0.000 0.454 173 K N 1.366 121.690 120.400 -0.127 0.000 2.013 173 K HA -0.339 3.982 4.320 0.003 0.000 0.225 173 K C 2.136 178.512 176.600 -0.373 0.000 1.056 173 K CA 2.343 58.368 56.287 -0.436 0.000 0.971 173 K CB -0.294 31.753 32.500 -0.754 0.000 0.731 173 K HN 0.253 nan 8.250 nan 0.000 0.450 174 A N 0.703 123.355 122.820 -0.279 0.000 1.903 174 A HA -0.260 4.061 4.320 0.003 0.000 0.219 174 A C 2.076 179.578 177.584 -0.135 0.000 1.191 174 A CA 2.446 54.364 52.037 -0.199 0.000 0.638 174 A CB -0.579 18.329 19.000 -0.153 0.000 0.823 174 A HN 0.353 nan 8.150 nan 0.000 0.451 175 K N -1.135 119.200 120.400 -0.108 0.000 2.076 175 K HA 0.129 4.451 4.320 0.003 0.000 0.204 175 K C 2.011 178.588 176.600 -0.038 0.000 1.051 175 K CA 1.085 57.330 56.287 -0.070 0.000 0.949 175 K CB -0.313 32.146 32.500 -0.067 0.000 0.726 175 K HN 0.406 nan 8.250 nan 0.000 0.443 176 M N 0.585 120.172 119.600 -0.022 0.000 2.279 176 M HA -0.085 4.397 4.480 0.003 0.000 0.264 176 M C 1.842 178.171 176.300 0.048 0.000 1.062 176 M CA 1.317 56.636 55.300 0.030 0.000 1.099 176 M CB -0.796 31.862 32.600 0.097 0.000 1.394 176 M HN -0.015 nan 8.290 nan 0.000 0.426 177 S N 1.003 116.710 115.700 0.013 0.000 2.368 177 S HA -0.008 4.464 4.470 0.003 0.000 0.224 177 S C 1.896 176.498 174.600 0.003 0.000 1.029 177 S CA 0.893 59.107 58.200 0.023 0.000 0.988 177 S CB -0.295 62.871 63.200 -0.057 0.000 0.838 177 S HN 0.482 nan 8.310 nan 0.000 0.462 178 L N 1.610 122.823 121.223 -0.018 0.000 2.456 178 L HA 0.039 4.381 4.340 0.003 0.000 0.224 178 L C 0.041 176.903 176.870 -0.013 0.000 1.148 178 L CA 0.217 55.047 54.840 -0.017 0.000 0.825 178 L CB -0.664 41.381 42.059 -0.024 0.000 0.937 178 L HN 0.091 nan 8.230 nan 0.000 0.450 179 V N 1.481 121.389 119.914 -0.010 0.000 2.368 179 V HA 0.190 4.312 4.120 0.003 0.000 0.266 179 V C 0.042 176.118 176.094 -0.030 0.000 1.045 179 V CA -0.387 61.901 62.300 -0.021 0.000 0.899 179 V CB 0.768 32.579 31.823 -0.020 0.000 1.006 179 V HN 0.216 nan 8.190 nan 0.000 0.470 180 K N 6.689 127.063 120.400 -0.043 0.000 2.426 180 K HA 0.503 4.825 4.320 0.003 0.000 0.254 180 K C -2.733 173.818 176.600 -0.081 0.000 0.936 180 K CA -1.707 54.551 56.287 -0.048 0.000 0.801 180 K CB 2.477 34.959 32.500 -0.031 0.000 1.139 180 K HN 0.391 nan 8.250 nan 0.000 0.424 181 P HA 0.066 nan 4.420 nan 0.000 0.271 181 P C -0.341 176.903 177.300 -0.093 0.000 1.216 181 P CA -0.215 62.809 63.100 -0.127 0.000 0.776 181 P CB 0.744 32.378 31.700 -0.109 0.000 0.881 182 L N 3.919 125.060 121.223 -0.137 0.000 2.472 182 L HA 0.258 4.600 4.340 0.003 0.000 0.260 182 L C -1.900 175.043 176.870 0.123 0.000 1.209 182 L CA -2.069 52.752 54.840 -0.032 0.000 0.817 182 L CB -0.358 41.627 42.059 -0.124 0.000 1.106 182 L HN 0.252 nan 8.230 nan 0.000 0.479 183 P HA 0.091 nan 4.420 nan 0.000 0.271 183 P C -0.585 176.858 177.300 0.238 0.000 1.216 183 P CA -0.077 63.107 63.100 0.140 0.000 0.776 183 P CB 1.327 33.082 31.700 0.092 0.000 0.881 184 S N 2.221 118.019 115.700 0.164 0.000 2.589 184 S HA 0.604 5.076 4.470 0.003 0.000 0.272 184 S C -0.412 174.205 174.600 0.028 0.000 1.096 184 S CA -0.785 57.519 58.200 0.173 0.000 0.985 184 S CB 0.228 63.523 63.200 0.159 0.000 1.278 184 S HN 0.269 nan 8.310 nan 0.000 0.528 185 I N 1.657 122.227 120.570 -0.001 0.000 2.410 185 I HA 0.333 4.505 4.170 0.003 0.000 0.286 185 I C -1.361 174.716 176.117 -0.067 0.000 1.009 185 I CA -0.417 60.780 61.300 -0.172 0.000 1.111 185 I CB 1.514 39.246 38.000 -0.448 0.000 1.262 185 I HN 0.602 nan 8.210 nan 0.000 0.443 186 Y N 7.109 127.350 120.300 -0.098 0.000 2.334 186 Y HA 0.424 4.976 4.550 0.003 0.000 0.336 186 Y C -1.107 174.972 175.900 0.299 0.000 0.960 186 Y CA -0.765 57.360 58.100 0.042 0.000 1.164 186 Y CB 0.917 39.420 38.460 0.072 0.000 1.155 186 Y HN 0.467 nan 8.280 nan 0.000 0.478 187 Y N 8.457 128.890 120.300 0.223 0.000 2.805 187 Y HA 0.187 4.739 4.550 0.003 0.000 0.339 187 Y C -1.870 174.080 175.900 0.082 0.000 1.012 187 Y CA -2.488 55.677 58.100 0.109 0.000 1.262 187 Y CB 1.002 39.628 38.460 0.276 0.000 1.100 187 Y HN 0.671 nan 8.280 nan 0.000 0.559 188 P HA -0.323 nan 4.420 nan 0.000 0.224 188 P C 0.838 178.190 177.300 0.088 0.000 1.153 188 P CA 1.881 64.843 63.100 -0.230 0.000 0.947 188 P CB 0.281 31.788 31.700 -0.321 0.000 0.790 189 D N -2.422 118.011 120.400 0.054 0.000 2.403 189 D HA -0.089 4.552 4.640 0.003 0.000 0.227 189 D C 0.973 177.226 176.300 -0.079 0.000 0.995 189 D CA 0.791 54.771 54.000 -0.033 0.000 0.928 189 D CB -0.359 40.355 40.800 -0.143 0.000 0.887 189 D HN 0.305 nan 8.370 nan 0.000 0.529 190 F N 0.119 120.142 119.950 0.123 0.000 2.693 190 F HA 0.194 4.722 4.527 0.003 0.000 0.303 190 F C 1.539 177.406 175.800 0.112 0.000 1.097 190 F CA -0.121 57.949 58.000 0.117 0.000 1.330 190 F CB 0.179 39.269 39.000 0.149 0.000 1.067 190 F HN -0.043 nan 8.300 nan 0.000 0.565 191 I N -3.881 116.841 120.570 0.254 0.000 1.715 191 I HA 0.773 4.945 4.170 0.003 0.000 0.286 191 I C -0.523 175.673 176.117 0.131 0.000 0.367 191 I CA -1.021 60.393 61.300 0.189 0.000 3.325 191 I CB 0.322 38.451 38.000 0.215 0.000 1.547 191 I HN -0.376 nan 8.210 nan 0.000 0.547 192 A N 0.110 123.013 122.820 0.138 0.000 2.515 192 A HA 0.871 5.192 4.320 0.003 0.000 0.296 192 A C 0.185 177.841 177.584 0.121 0.000 1.094 192 A CA -0.016 52.080 52.037 0.099 0.000 0.718 192 A CB 1.566 20.604 19.000 0.062 0.000 1.307 192 A HN 0.823 nan 8.150 nan 0.000 0.408 193 A N 0.505 123.379 122.820 0.090 0.000 2.021 193 A HA 0.022 4.344 4.320 0.003 0.000 0.216 193 A C 1.314 178.939 177.584 0.068 0.000 1.163 193 A CA 1.187 53.282 52.037 0.096 0.000 0.676 193 A CB -0.480 18.560 19.000 0.066 0.000 0.818 193 A HN 0.764 nan 8.150 nan 0.000 0.453 194 N N 0.468 119.189 118.700 0.036 0.000 2.364 194 N HA -0.120 4.622 4.740 0.003 0.000 0.183 194 N C 0.740 176.248 175.510 -0.004 0.000 1.022 194 N CA 0.834 53.886 53.050 0.004 0.000 0.883 194 N CB -0.134 38.337 38.487 -0.026 0.000 0.965 194 N HN 0.510 nan 8.380 nan 0.000 0.438 195 Q N 0.516 120.324 119.800 0.012 0.000 2.201 195 Q HA 0.028 4.369 4.340 0.003 0.000 0.236 195 Q C 0.289 176.276 176.000 -0.023 0.000 0.857 195 Q CA -0.006 55.783 55.803 -0.024 0.000 1.025 195 Q CB 0.681 29.399 28.738 -0.032 0.000 1.124 195 Q HN 0.390 nan 8.270 nan 0.000 0.473 196 D N 0.734 121.174 120.400 0.067 0.000 2.269 196 D HA -0.148 4.493 4.640 0.003 0.000 0.220 196 D C 1.423 177.786 176.300 0.105 0.000 0.962 196 D CA 0.868 54.979 54.000 0.185 0.000 0.884 196 D CB 0.114 41.054 40.800 0.233 0.000 1.023 196 D HN 0.094 nan 8.370 nan 0.000 0.484 197 E N 0.847 121.080 120.200 0.054 0.000 2.505 197 E HA -0.149 4.202 4.350 0.003 0.000 0.197 197 E C 1.535 178.132 176.600 -0.006 0.000 1.111 197 E CA 0.213 56.633 56.400 0.033 0.000 0.887 197 E CB -0.384 29.328 29.700 0.020 0.000 0.913 197 E HN 0.400 nan 8.360 nan 0.000 0.517 198 R N 0.400 120.873 120.500 -0.045 0.000 2.308 198 R HA 0.239 4.580 4.340 0.003 0.000 0.202 198 R C 0.180 176.412 176.300 -0.113 0.000 0.898 198 R CA 0.564 56.614 56.100 -0.082 0.000 1.046 198 R CB 0.399 30.633 30.300 -0.109 0.000 1.026 198 R HN 0.094 nan 8.270 nan 0.000 0.512 199 A N 2.191 124.929 122.820 -0.137 0.000 2.671 199 A HA 0.109 4.430 4.320 0.003 0.000 0.306 199 A C -0.237 177.340 177.584 -0.011 0.000 1.473 199 A CA -0.477 51.471 52.037 -0.148 0.000 1.155 199 A CB -0.735 18.086 19.000 -0.297 0.000 1.123 199 A HN 0.685 nan 8.150 nan 0.000 0.545 200 N N 0.795 119.483 118.700 -0.020 0.000 2.299 200 N HA 0.111 4.853 4.740 0.003 0.000 0.246 200 N C -0.308 175.207 175.510 0.009 0.000 1.254 200 N CA -0.404 52.651 53.050 0.009 0.000 0.879 200 N CB 0.368 38.856 38.487 0.001 0.000 1.214 200 N HN 0.543 nan 8.380 nan 0.000 0.510 201 N N 0.820 119.523 118.700 0.006 0.000 2.664 201 N HA 0.223 4.964 4.740 0.003 0.000 0.287 201 N C -1.358 174.173 175.510 0.035 0.000 1.869 201 N CA -0.465 52.594 53.050 0.016 0.000 0.832 201 N CB 0.591 39.078 38.487 0.000 0.000 1.293 201 N HN 0.196 nan 8.380 nan 0.000 0.498 202 C N 0.607 119.937 119.300 0.049 0.000 2.486 202 C HA 0.523 4.984 4.460 0.003 0.000 0.348 202 C C 1.742 176.748 174.990 0.027 0.000 1.203 202 C CA -0.733 58.318 59.018 0.056 0.000 1.911 202 C CB 0.715 28.521 27.740 0.110 0.000 2.340 202 C HN 0.611 nan 8.230 nan 0.000 0.511 203 I N -0.576 119.980 120.570 -0.024 0.000 4.154 203 I HA 0.227 4.398 4.170 0.003 0.000 0.334 203 I C 0.190 176.218 176.117 -0.149 0.000 1.371 203 I CA 0.141 61.407 61.300 -0.058 0.000 1.110 203 I CB -0.266 37.698 38.000 -0.060 0.000 1.085 203 I HN 0.675 nan 8.210 nan 0.000 0.398 204 N N 3.537 122.129 118.700 -0.179 0.000 3.105 204 N HA 0.416 5.158 4.740 0.003 0.000 0.256 204 N C -1.011 174.507 175.510 0.013 0.000 1.174 204 N CA -0.204 52.725 53.050 -0.202 0.000 1.030 204 N CB 1.166 39.512 38.487 -0.234 0.000 1.305 204 N HN 0.397 nan 8.380 nan 0.000 0.509 205 L N 0.525 121.770 121.223 0.036 0.000 2.401 205 L HA 0.424 4.765 4.340 0.003 0.000 0.266 205 L C -0.187 176.719 176.870 0.059 0.000 0.991 205 L CA -1.159 53.712 54.840 0.051 0.000 0.818 205 L CB 1.833 43.918 42.059 0.044 0.000 1.321 205 L HN 0.236 nan 8.230 nan 0.000 0.413 206 D N 0.176 120.607 120.400 0.051 0.000 2.478 206 D HA 0.133 4.775 4.640 0.003 0.000 0.274 206 D C 0.608 176.930 176.300 0.038 0.000 1.234 206 D CA -0.531 53.496 54.000 0.045 0.000 1.069 206 D CB 0.538 41.359 40.800 0.036 0.000 1.113 206 D HN 0.436 nan 8.370 nan 0.000 0.571 207 E N -0.799 119.420 120.200 0.032 0.000 2.209 207 E HA -0.106 4.246 4.350 0.003 0.000 0.196 207 E C 0.494 177.110 176.600 0.025 0.000 0.993 207 E CA 1.072 57.489 56.400 0.028 0.000 0.819 207 E CB -0.209 29.505 29.700 0.023 0.000 0.745 207 E HN 0.301 nan 8.360 nan 0.000 0.477 208 K N 0.881 121.296 120.400 0.025 0.000 3.141 208 K HA 0.193 4.515 4.320 0.003 0.000 0.248 208 K C 0.258 176.874 176.600 0.027 0.000 1.282 208 K CA 0.199 56.500 56.287 0.023 0.000 1.251 208 K CB 0.186 32.698 32.500 0.019 0.000 1.533 208 K HN 0.183 nan 8.250 nan 0.000 0.409 209 G N 2.672 111.490 108.800 0.030 0.000 2.196 209 G HA2 -0.266 3.696 3.960 0.003 0.000 0.260 209 G HA3 -0.266 3.696 3.960 0.003 0.000 0.260 209 G C -0.207 174.716 174.900 0.039 0.000 0.790 209 G CA 0.526 45.648 45.100 0.035 0.000 1.061 209 G HN 0.406 nan 8.290 nan 0.000 0.430 210 N N -0.851 117.872 118.700 0.038 0.000 2.258 210 N HA 0.348 5.090 4.740 0.003 0.000 0.299 210 N C 0.315 175.848 175.510 0.039 0.000 1.047 210 N CA -0.672 52.400 53.050 0.037 0.000 0.814 210 N CB 2.228 40.730 38.487 0.026 0.000 1.413 210 N HN -0.026 nan 8.380 nan 0.000 0.478 211 V N 1.262 121.201 119.914 0.041 0.000 2.872 211 V HA -0.010 4.112 4.120 0.003 0.000 0.302 211 V C 0.905 177.008 176.094 0.015 0.000 1.166 211 V CA 0.843 63.163 62.300 0.033 0.000 1.298 211 V CB 0.573 32.376 31.823 -0.033 0.000 0.894 211 V HN 0.775 nan 8.190 nan 0.000 0.509 212 T N 2.354 116.931 114.554 0.039 0.000 3.483 212 T HA 0.274 4.625 4.350 0.003 0.000 0.329 212 T C 0.323 175.034 174.700 0.019 0.000 1.014 212 T CA -0.006 62.108 62.100 0.022 0.000 1.056 212 T CB 0.999 69.892 68.868 0.043 0.000 1.090 212 T HN 0.992 nan 8.240 nan 0.000 0.460 213 T N 2.149 116.635 114.554 -0.114 0.000 3.509 213 T HA 0.242 4.594 4.350 0.003 0.000 0.250 213 T C 0.526 175.093 174.700 -0.221 0.000 1.076 213 T CA -0.329 61.542 62.100 -0.380 0.000 0.966 213 T CB -0.487 68.106 68.868 -0.458 0.000 1.046 213 T HN 0.569 nan 8.240 nan 0.000 0.591 214 R N -0.060 120.413 120.500 -0.045 0.000 2.439 214 R HA 0.549 4.891 4.340 0.003 0.000 0.310 214 R C 0.520 176.815 176.300 -0.009 0.000 0.955 214 R CA 0.032 56.109 56.100 -0.038 0.000 0.853 214 R CB 0.723 31.010 30.300 -0.022 0.000 1.171 214 R HN 0.316 nan 8.270 nan 0.000 0.449 215 G N 3.478 112.198 108.800 -0.133 0.000 2.148 215 G HA2 -0.199 3.762 3.960 0.003 0.000 0.157 215 G HA3 -0.199 3.762 3.960 0.003 0.000 0.157 215 G C 0.550 175.023 174.900 -0.712 0.000 1.012 215 G CA 0.072 45.042 45.100 -0.218 0.000 0.677 215 G HN 0.678 nan 8.290 nan 0.000 0.506 216 K N -0.710 119.311 120.400 -0.632 0.000 2.097 216 K HA -0.218 4.103 4.320 0.003 0.000 0.214 216 K C 1.964 178.373 176.600 -0.320 0.000 1.052 216 K CA 1.941 57.912 56.287 -0.527 0.000 0.932 216 K CB -0.201 32.251 32.500 -0.079 0.000 0.716 216 K HN 0.562 nan 8.250 nan 0.000 0.455 217 W N 2.367 123.515 121.300 -0.254 0.000 2.421 217 W HA -0.167 4.494 4.660 0.003 0.000 0.270 217 W C 1.259 177.701 176.519 -0.128 0.000 1.233 217 W CA 1.663 58.919 57.345 -0.149 0.000 1.226 217 W CB -0.175 29.222 29.460 -0.105 0.000 1.121 217 W HN 0.125 nan 8.180 nan 0.000 0.579 218 T N -0.460 114.028 114.554 -0.111 0.000 2.770 218 T HA -0.178 4.174 4.350 0.003 0.000 0.263 218 T C 1.296 175.973 174.700 -0.037 0.000 1.039 218 T CA 1.849 63.923 62.100 -0.042 0.000 1.142 218 T CB -0.729 68.168 68.868 0.049 0.000 0.868 218 T HN 0.364 nan 8.240 nan 0.000 0.435 219 H N 1.075 120.081 119.070 -0.108 0.000 2.319 219 H HA 0.020 4.577 4.556 0.003 0.000 0.299 219 H C 2.464 177.611 175.328 -0.301 0.000 1.092 219 H CA 0.844 56.793 56.048 -0.164 0.000 1.302 219 H CB -0.210 29.479 29.762 -0.121 0.000 1.373 219 H HN 0.064 nan 8.280 nan 0.000 0.497 220 L N 1.217 122.277 121.223 -0.271 0.000 2.043 220 L HA -0.241 4.101 4.340 0.003 0.000 0.212 220 L C 1.748 178.348 176.870 -0.449 0.000 1.075 220 L CA 1.771 56.332 54.840 -0.464 0.000 0.752 220 L CB -0.416 41.215 42.059 -0.712 0.000 0.891 220 L HN 0.424 nan 8.230 nan 0.000 0.432 221 Q N -0.511 119.026 119.800 -0.438 0.000 2.245 221 Q HA -0.173 4.168 4.340 0.003 0.000 0.201 221 Q C 2.151 178.075 176.000 -0.127 0.000 0.955 221 Q CA 0.881 56.516 55.803 -0.281 0.000 0.870 221 Q CB -0.204 28.405 28.738 -0.215 0.000 0.945 221 Q HN 0.448 nan 8.270 nan 0.000 0.461 222 R N 1.384 121.824 120.500 -0.100 0.000 2.055 222 R HA -0.055 4.287 4.340 0.003 0.000 0.228 222 R C 2.114 178.404 176.300 -0.017 0.000 1.143 222 R CA 1.141 57.225 56.100 -0.028 0.000 0.945 222 R CB -0.663 29.632 30.300 -0.008 0.000 0.841 222 R HN 0.088 nan 8.270 nan 0.000 0.429 223 I N 1.216 121.712 120.570 -0.124 0.000 2.151 223 I HA -0.304 3.868 4.170 0.003 0.000 0.243 223 I C 2.286 178.427 176.117 0.039 0.000 1.080 223 I CA 1.691 62.919 61.300 -0.121 0.000 1.339 223 I CB -1.128 36.590 38.000 -0.469 0.000 1.039 223 I HN 0.268 nan 8.210 nan 0.000 0.409 224 R N 0.087 120.563 120.500 -0.040 0.000 2.105 224 R HA -0.212 4.130 4.340 0.003 0.000 0.239 224 R C 2.411 178.757 176.300 0.078 0.000 1.135 224 R CA 1.355 57.464 56.100 0.015 0.000 0.967 224 R CB -0.366 29.900 30.300 -0.057 0.000 0.861 224 R HN 0.189 nan 8.270 nan 0.000 0.442 225 R N 1.325 121.864 120.500 0.066 0.000 2.090 225 R HA -0.092 4.249 4.340 0.003 0.000 0.228 225 R C 1.322 177.710 176.300 0.147 0.000 1.110 225 R CA 1.647 57.800 56.100 0.090 0.000 0.973 225 R CB -0.622 29.717 30.300 0.066 0.000 0.869 225 R HN 0.149 nan 8.270 nan 0.000 0.440 226 D N 0.447 120.971 120.400 0.207 0.000 2.103 226 D HA -0.205 4.437 4.640 0.003 0.000 0.190 226 D C 2.012 178.479 176.300 0.279 0.000 0.997 226 D CA 1.955 56.125 54.000 0.283 0.000 0.833 226 D CB -0.365 40.771 40.800 0.559 0.000 0.961 226 D HN 0.266 nan 8.370 nan 0.000 0.447 227 I N 1.140 121.914 120.570 0.340 0.000 2.113 227 I HA -0.374 3.797 4.170 0.003 0.000 0.242 227 I C 2.578 178.850 176.117 0.258 0.000 1.064 227 I CA 1.492 62.984 61.300 0.321 0.000 1.320 227 I CB -0.437 37.737 38.000 0.291 0.000 1.028 227 I HN 0.120 nan 8.210 nan 0.000 0.406 228 Q N 0.561 120.470 119.800 0.182 0.000 2.030 228 Q HA -0.241 4.100 4.340 0.003 0.000 0.204 228 Q C 1.958 178.027 176.000 0.114 0.000 0.986 228 Q CA 2.059 57.938 55.803 0.127 0.000 0.843 228 Q CB -0.540 28.254 28.738 0.094 0.000 0.904 228 Q HN 0.608 nan 8.270 nan 0.000 0.420 229 N N 0.306 119.082 118.700 0.127 0.000 2.069 229 N HA -0.185 4.556 4.740 0.003 0.000 0.191 229 N C 1.582 177.163 175.510 0.118 0.000 1.031 229 N CA 1.144 54.257 53.050 0.104 0.000 0.852 229 N CB -0.248 38.303 38.487 0.106 0.000 1.018 229 N HN 0.120 nan 8.380 nan 0.000 0.423 230 F N 2.542 122.494 119.950 0.004 0.000 2.043 230 F HA -0.260 4.269 4.527 0.003 0.000 0.297 230 F C 1.998 177.791 175.800 -0.013 0.000 1.118 230 F CA 1.573 59.556 58.000 -0.028 0.000 1.202 230 F CB -0.325 38.642 39.000 -0.055 0.000 0.965 230 F HN -0.109 nan 8.300 nan 0.000 0.482 231 K N 0.431 120.770 120.400 -0.102 0.000 1.988 231 K HA -0.284 4.037 4.320 0.003 0.000 0.221 231 K C 1.971 178.459 176.600 -0.187 0.000 1.053 231 K CA 2.543 58.711 56.287 -0.197 0.000 0.959 231 K CB -0.936 31.553 32.500 -0.017 0.000 0.728 231 K HN 0.622 nan 8.250 nan 0.000 0.447 232 E N 0.931 121.082 120.200 -0.082 0.000 2.204 232 E HA -0.179 4.173 4.350 0.003 0.000 0.195 232 E C 1.616 178.171 176.600 -0.076 0.000 0.990 232 E CA 1.201 57.564 56.400 -0.062 0.000 0.821 232 E CB -0.191 29.497 29.700 -0.019 0.000 0.750 232 E HN 0.415 nan 8.360 nan 0.000 0.477 233 E N 0.370 120.516 120.200 -0.090 0.000 2.274 233 E HA -0.012 4.340 4.350 0.003 0.000 0.194 233 E C 1.286 177.816 176.600 -0.116 0.000 0.996 233 E CA 0.551 56.906 56.400 -0.075 0.000 0.840 233 E CB 0.107 29.787 29.700 -0.034 0.000 0.772 233 E HN 0.298 nan 8.360 nan 0.000 0.491 234 N N -0.380 118.194 118.700 -0.211 0.000 2.220 234 N HA 0.136 4.877 4.740 0.003 0.000 0.195 234 N C 0.062 175.474 175.510 -0.163 0.000 1.123 234 N CA 0.725 53.644 53.050 -0.218 0.000 0.874 234 N CB 1.415 39.663 38.487 -0.398 0.000 0.995 234 N HN 0.027 nan 8.380 nan 0.000 0.498 235 A N 0.775 123.510 122.820 -0.142 0.000 2.930 235 A HA -0.182 4.139 4.320 0.003 0.000 0.273 235 A C 0.058 177.583 177.584 -0.098 0.000 1.435 235 A CA 0.445 52.426 52.037 -0.094 0.000 0.780 235 A CB -2.354 16.608 19.000 -0.063 0.000 1.034 235 A HN 0.259 nan 8.150 nan 0.000 0.562 236 L N -0.815 120.320 121.223 -0.146 0.000 2.439 236 L HA 0.482 4.823 4.340 0.003 0.000 0.259 236 L C 1.228 178.058 176.870 -0.068 0.000 1.129 236 L CA -0.527 54.237 54.840 -0.125 0.000 0.803 236 L CB 0.570 42.501 42.059 -0.214 0.000 1.161 236 L HN 0.387 nan 8.230 nan 0.000 0.462 237 D N -0.695 119.684 120.400 -0.034 0.000 2.504 237 D HA 0.122 4.764 4.640 0.003 0.000 0.276 237 D C 0.015 176.325 176.300 0.016 0.000 1.073 237 D CA 0.603 54.600 54.000 -0.005 0.000 0.905 237 D CB 0.892 41.692 40.800 0.001 0.000 1.350 237 D HN 0.378 nan 8.370 nan 0.000 0.496 238 K N 1.066 121.477 120.400 0.018 0.000 2.207 238 K HA 0.651 4.973 4.320 0.003 0.000 0.255 238 K C -0.728 175.903 176.600 0.052 0.000 0.941 238 K CA -0.663 55.647 56.287 0.039 0.000 0.825 238 K CB 3.379 35.899 32.500 0.032 0.000 1.119 238 K HN -0.239 nan 8.250 nan 0.000 0.430 239 V N 3.420 123.384 119.914 0.083 0.000 2.932 239 V HA 0.489 4.610 4.120 0.003 0.000 0.307 239 V C -0.718 175.430 176.094 0.090 0.000 1.147 239 V CA -0.859 61.513 62.300 0.120 0.000 0.951 239 V CB 2.196 34.147 31.823 0.213 0.000 1.031 239 V HN 0.672 nan 8.190 nan 0.000 0.426 240 I N 3.051 123.643 120.570 0.036 0.000 2.689 240 I HA 0.662 4.833 4.170 0.003 0.000 0.299 240 I C -1.020 175.101 176.117 0.006 0.000 1.059 240 I CA -1.040 60.266 61.300 0.011 0.000 1.055 240 I CB 2.457 40.407 38.000 -0.084 0.000 1.243 240 I HN 0.272 nan 8.210 nan 0.000 0.425 241 V N 6.142 126.077 119.914 0.035 0.000 2.540 241 V HA 0.512 4.634 4.120 0.003 0.000 0.302 241 V C -0.658 175.330 176.094 -0.176 0.000 1.035 241 V CA -0.615 61.694 62.300 0.016 0.000 0.873 241 V CB 2.235 34.174 31.823 0.194 0.000 0.992 241 V HN 0.466 nan 8.190 nan 0.000 0.428 242 L N 4.646 125.750 121.223 -0.198 0.000 2.409 242 L HA 0.544 4.886 4.340 0.003 0.000 0.272 242 L C -1.112 175.632 176.870 -0.209 0.000 0.980 242 L CA -0.351 54.336 54.840 -0.255 0.000 0.826 242 L CB 1.651 43.609 42.059 -0.168 0.000 1.268 242 L HN 0.835 nan 8.230 nan 0.000 0.407 243 W N 5.553 126.588 121.300 -0.442 0.000 2.416 243 W HA 0.244 4.906 4.660 0.002 0.000 0.318 243 W C -0.354 176.057 176.519 -0.179 0.000 1.150 243 W CA -0.200 56.966 57.345 -0.300 0.000 1.392 243 W CB 1.419 30.746 29.460 -0.222 0.000 1.311 243 W HN 0.629 nan 8.180 nan 0.000 0.436 244 T N 4.387 118.698 114.554 -0.405 0.000 3.339 244 T HA 0.433 4.785 4.350 0.003 0.000 0.292 244 T C 0.358 174.774 174.700 -0.472 0.000 1.012 244 T CA 0.089 62.021 62.100 -0.279 0.000 0.937 244 T CB -0.544 68.215 68.868 -0.182 0.000 1.164 244 T HN 0.414 nan 8.240 nan 0.000 0.509 245 A N 1.348 123.547 122.820 -1.035 0.000 2.388 245 A HA 0.614 4.936 4.320 0.003 0.000 0.280 245 A C 0.594 177.959 177.584 -0.365 0.000 1.377 245 A CA -0.669 50.826 52.037 -0.902 0.000 0.863 245 A CB 0.199 18.247 19.000 -1.587 0.000 1.416 245 A HN 0.567 nan 8.150 nan 0.000 0.517 246 N N -0.214 118.373 118.700 -0.188 0.000 2.371 246 N HA 0.114 4.856 4.740 0.003 0.000 0.243 246 N C -0.459 175.205 175.510 0.257 0.000 1.287 246 N CA 0.527 53.599 53.050 0.036 0.000 0.911 246 N CB 0.255 38.753 38.487 0.019 0.000 1.142 246 N HN 0.541 nan 8.380 nan 0.000 0.451 247 T N 1.984 116.644 114.554 0.177 0.000 2.761 247 T HA 0.111 4.462 4.350 0.003 0.000 0.296 247 T C 0.606 175.388 174.700 0.138 0.000 0.934 247 T CA -0.243 61.954 62.100 0.161 0.000 1.091 247 T CB 0.514 69.422 68.868 0.067 0.000 0.896 247 T HN 0.327 nan 8.240 nan 0.000 0.515 248 E N 2.519 122.796 120.200 0.128 0.000 3.218 248 E HA 0.410 4.762 4.350 0.003 0.000 0.265 248 E C 0.352 176.978 176.600 0.043 0.000 1.393 248 E CA -0.922 55.563 56.400 0.141 0.000 1.160 248 E CB 0.636 30.389 29.700 0.088 0.000 1.272 248 E HN 0.559 nan 8.360 nan 0.000 0.720 249 R N -0.290 120.283 120.500 0.122 0.000 2.664 249 R HA 0.373 4.714 4.340 0.003 0.000 0.286 249 R C -0.975 175.356 176.300 0.050 0.000 0.967 249 R CA -0.849 55.249 56.100 -0.003 0.000 0.933 249 R CB 0.311 30.627 30.300 0.026 0.000 1.146 249 R HN 0.351 nan 8.270 nan 0.000 0.468 250 Y N 0.880 121.227 120.300 0.079 0.000 2.652 250 Y HA 0.058 4.610 4.550 0.003 0.000 0.344 250 Y C 0.858 176.806 175.900 0.081 0.000 1.254 250 Y CA -0.468 57.668 58.100 0.060 0.000 1.480 250 Y CB 0.537 39.019 38.460 0.036 0.000 1.345 250 Y HN 0.432 nan 8.280 nan 0.000 0.617 251 V N 0.176 120.247 119.914 0.262 0.000 2.370 251 V HA 0.412 4.534 4.120 0.003 0.000 0.283 251 V C -0.302 175.846 176.094 0.090 0.000 1.023 251 V CA -1.452 60.952 62.300 0.174 0.000 0.857 251 V CB 1.321 33.232 31.823 0.147 0.000 0.985 251 V HN 0.722 nan 8.190 nan 0.000 0.443 252 E N 4.461 124.693 120.200 0.053 0.000 2.491 252 E HA 0.122 4.474 4.350 0.003 0.000 0.250 252 E C -0.428 176.168 176.600 -0.007 0.000 1.061 252 E CA 0.039 56.450 56.400 0.017 0.000 0.942 252 E CB 0.528 30.231 29.700 0.006 0.000 0.957 252 E HN 0.684 nan 8.360 nan 0.000 0.480 253 V N 5.746 125.658 119.914 -0.003 0.000 2.427 253 V HA 0.231 4.352 4.120 0.003 0.000 0.268 253 V C 0.184 176.276 176.094 -0.003 0.000 1.046 253 V CA 0.255 62.551 62.300 -0.007 0.000 0.970 253 V CB 0.266 32.089 31.823 0.000 0.000 1.001 253 V HN 0.779 nan 8.190 nan 0.000 0.476 254 S N 6.660 122.357 115.700 -0.006 0.000 2.542 254 S HA 0.727 5.199 4.470 0.003 0.000 0.293 254 S C -2.860 171.753 174.600 0.022 0.000 1.089 254 S CA -1.791 56.416 58.200 0.012 0.000 0.961 254 S CB 2.496 65.709 63.200 0.021 0.000 1.062 254 S HN 0.485 nan 8.310 nan 0.000 0.483 255 P HA 0.281 nan 4.420 nan 0.000 0.269 255 P C 1.190 178.513 177.300 0.039 0.000 1.215 255 P CA 1.089 64.207 63.100 0.028 0.000 0.780 255 P CB 0.218 31.932 31.700 0.024 0.000 0.898 256 G N 0.220 109.041 108.800 0.036 0.000 2.377 256 G HA2 -0.314 3.648 3.960 0.003 0.000 0.250 256 G HA3 -0.314 3.648 3.960 0.003 0.000 0.250 256 G C 0.750 175.686 174.900 0.059 0.000 1.039 256 G CA 0.554 45.679 45.100 0.040 0.000 0.625 256 G HN 0.422 nan 8.290 nan 0.000 0.526 257 V N 1.591 121.549 119.914 0.074 0.000 2.504 257 V HA 0.133 4.255 4.120 0.003 0.000 0.215 257 V C 1.784 177.908 176.094 0.050 0.000 1.123 257 V CA 1.913 64.274 62.300 0.100 0.000 1.143 257 V CB -0.495 31.375 31.823 0.078 0.000 0.743 257 V HN 0.737 nan 8.190 nan 0.000 0.494 258 N N 0.433 119.140 118.700 0.012 0.000 2.328 258 N HA 0.020 4.761 4.740 0.003 0.000 0.247 258 N C 0.266 175.784 175.510 0.014 0.000 1.165 258 N CA 0.407 53.460 53.050 0.005 0.000 0.873 258 N CB 0.113 38.587 38.487 -0.021 0.000 1.125 258 N HN 0.607 nan 8.380 nan 0.000 0.513 259 D N -0.138 120.275 120.400 0.022 0.000 2.333 259 D HA -0.049 4.592 4.640 0.003 0.000 0.208 259 D C 0.464 176.783 176.300 0.031 0.000 0.984 259 D CA 0.676 54.692 54.000 0.026 0.000 0.873 259 D CB 0.276 41.091 40.800 0.025 0.000 0.935 259 D HN 0.185 nan 8.370 nan 0.000 0.521 260 T N -1.517 113.055 114.554 0.030 0.000 2.894 260 T HA 0.343 4.694 4.350 0.003 0.000 0.309 260 T C 0.770 175.486 174.700 0.027 0.000 1.208 260 T CA -0.570 61.548 62.100 0.031 0.000 1.016 260 T CB 1.425 70.310 68.868 0.029 0.000 1.192 260 T HN -0.064 nan 8.240 nan 0.000 0.491 261 M N 2.143 121.760 119.600 0.027 0.000 3.267 261 M HA -0.269 4.212 4.480 0.003 0.000 0.277 261 M C 1.806 178.110 176.300 0.008 0.000 1.045 261 M CA 2.913 58.222 55.300 0.015 0.000 1.055 261 M CB -0.476 32.127 32.600 0.004 0.000 1.224 261 M HN 0.878 nan 8.290 nan 0.000 0.557 262 E N 0.681 120.879 120.200 -0.004 0.000 2.086 262 E HA -0.231 4.121 4.350 0.003 0.000 0.200 262 E C 1.473 178.074 176.600 0.002 0.000 1.012 262 E CA 2.265 58.659 56.400 -0.010 0.000 0.812 262 E CB -0.633 29.056 29.700 -0.018 0.000 0.743 262 E HN 0.634 nan 8.360 nan 0.000 0.453 263 N N 0.119 118.826 118.700 0.012 0.000 2.069 263 N HA -0.154 4.588 4.740 0.003 0.000 0.191 263 N C 1.703 177.236 175.510 0.038 0.000 1.031 263 N CA 1.015 54.079 53.050 0.023 0.000 0.852 263 N CB -0.385 38.120 38.487 0.029 0.000 1.018 263 N HN 0.146 nan 8.380 nan 0.000 0.423 264 L N 0.678 121.923 121.223 0.037 0.000 1.989 264 L HA -0.097 4.245 4.340 0.003 0.000 0.211 264 L C 1.817 178.731 176.870 0.072 0.000 1.071 264 L CA 1.455 56.321 54.840 0.043 0.000 0.749 264 L CB -0.498 41.576 42.059 0.024 0.000 0.890 264 L HN 0.172 nan 8.230 nan 0.000 0.431 265 L N -0.663 120.608 121.223 0.081 0.000 2.129 265 L HA -0.248 4.094 4.340 0.003 0.000 0.212 265 L C 2.627 179.565 176.870 0.114 0.000 1.087 265 L CA 1.469 56.407 54.840 0.164 0.000 0.757 265 L CB -0.443 41.694 42.059 0.131 0.000 0.896 265 L HN 0.479 nan 8.230 nan 0.000 0.434 266 Q N -0.562 119.255 119.800 0.029 0.000 2.134 266 Q HA -0.071 4.271 4.340 0.003 0.000 0.195 266 Q C 2.247 178.266 176.000 0.032 0.000 0.958 266 Q CA 1.636 57.426 55.803 -0.021 0.000 0.840 266 Q CB -0.052 28.663 28.738 -0.039 0.000 0.918 266 Q HN 0.268 nan 8.270 nan 0.000 0.467 267 S N 0.226 115.971 115.700 0.075 0.000 2.462 267 S HA -0.120 4.352 4.470 0.003 0.000 0.243 267 S C 1.709 176.390 174.600 0.135 0.000 1.003 267 S CA 1.117 59.399 58.200 0.137 0.000 0.970 267 S CB -0.266 63.039 63.200 0.175 0.000 0.762 267 S HN 0.372 nan 8.310 nan 0.000 0.510 268 I N 0.895 121.545 120.570 0.133 0.000 2.270 268 I HA -0.098 4.073 4.170 0.003 0.000 0.239 268 I C 2.194 178.423 176.117 0.185 0.000 1.080 268 I CA 0.972 62.375 61.300 0.172 0.000 1.383 268 I CB -0.152 38.001 38.000 0.255 0.000 1.097 268 I HN 0.139 nan 8.210 nan 0.000 0.420 269 K N 0.787 121.290 120.400 0.171 0.000 2.281 269 K HA -0.158 4.164 4.320 0.003 0.000 0.203 269 K C 1.273 177.866 176.600 -0.011 0.000 1.046 269 K CA 1.373 57.676 56.287 0.027 0.000 0.938 269 K CB -0.319 32.020 32.500 -0.269 0.000 0.737 269 K HN 0.457 nan 8.250 nan 0.000 0.458 270 N N 0.601 119.302 118.700 0.002 0.000 2.336 270 N HA -0.045 4.697 4.740 0.003 0.000 0.189 270 N C -0.954 174.549 175.510 -0.011 0.000 1.113 270 N CA -0.137 52.900 53.050 -0.023 0.000 0.858 270 N CB 0.460 38.926 38.487 -0.036 0.000 0.970 270 N HN 0.025 nan 8.380 nan 0.000 0.471 271 D N 0.746 121.158 120.400 0.021 0.000 2.746 271 D HA -0.214 4.428 4.640 0.003 0.000 0.241 271 D C -0.363 175.971 176.300 0.057 0.000 1.140 271 D CA 0.921 54.925 54.000 0.007 0.000 0.707 271 D CB -1.931 38.843 40.800 -0.044 0.000 1.034 271 D HN 0.558 nan 8.370 nan 0.000 0.423 272 H N 0.026 119.100 119.070 0.007 0.000 2.582 272 H HA 0.158 4.716 4.556 0.003 0.000 0.345 272 H C 1.308 176.670 175.328 0.058 0.000 1.104 272 H CA -0.456 55.606 56.048 0.023 0.000 1.390 272 H CB 0.861 30.642 29.762 0.032 0.000 1.461 272 H HN 0.085 nan 8.280 nan 0.000 0.551 273 E N 2.612 123.086 120.200 0.457 0.000 2.510 273 E HA -0.155 4.197 4.350 0.003 0.000 0.202 273 E C 0.639 177.362 176.600 0.205 0.000 1.072 273 E CA 0.702 57.247 56.400 0.241 0.000 0.883 273 E CB 0.285 30.076 29.700 0.152 0.000 0.818 273 E HN 0.702 nan 8.360 nan 0.000 0.548 274 E N -0.368 119.873 120.200 0.068 0.000 2.389 274 E HA 0.038 4.390 4.350 0.003 0.000 0.199 274 E C 0.045 176.750 176.600 0.175 0.000 0.978 274 E CA -0.235 56.197 56.400 0.054 0.000 0.912 274 E CB 0.613 30.137 29.700 -0.293 0.000 0.907 274 E HN 0.117 nan 8.360 nan 0.000 0.494 275 I N 2.497 123.147 120.570 0.133 0.000 2.581 275 I HA 0.063 4.234 4.170 0.003 0.000 0.285 275 I C 0.549 176.640 176.117 -0.044 0.000 1.129 275 I CA 0.167 61.499 61.300 0.053 0.000 1.397 275 I CB -0.153 37.899 38.000 0.087 0.000 1.399 275 I HN -0.059 nan 8.210 nan 0.000 0.537 276 A N 9.337 131.939 122.820 -0.364 0.000 2.256 276 A HA 0.639 4.961 4.320 0.003 0.000 0.318 276 A C -1.642 175.620 177.584 -0.537 0.000 1.103 276 A CA -1.369 50.094 52.037 -0.957 0.000 0.860 276 A CB 0.403 18.769 19.000 -1.057 0.000 1.182 276 A HN 0.457 nan 8.150 nan 0.000 0.501 277 P HA -0.182 nan 4.420 nan 0.000 0.215 277 P C 1.853 179.056 177.300 -0.162 0.000 1.157 277 P CA 2.513 65.350 63.100 -0.438 0.000 0.868 277 P CB 0.040 31.602 31.700 -0.230 0.000 0.788 278 S N -1.754 113.729 115.700 -0.362 0.000 2.382 278 S HA -0.176 4.296 4.470 0.003 0.000 0.228 278 S C 1.924 176.291 174.600 -0.388 0.000 1.027 278 S CA 2.097 59.989 58.200 -0.514 0.000 0.991 278 S CB -2.028 60.448 63.200 -1.206 0.000 0.823 278 S HN 0.100 nan 8.310 nan 0.000 0.469 279 T N 3.225 117.532 114.554 -0.412 0.000 2.720 279 T HA -0.013 4.338 4.350 0.003 0.000 0.268 279 T C 1.748 176.268 174.700 -0.301 0.000 1.037 279 T CA 1.546 63.434 62.100 -0.354 0.000 1.144 279 T CB -0.414 68.298 68.868 -0.260 0.000 0.864 279 T HN 0.322 nan 8.240 nan 0.000 0.444 280 I N 0.400 120.800 120.570 -0.284 0.000 2.179 280 I HA -0.081 4.091 4.170 0.003 0.000 0.242 280 I C 2.135 178.020 176.117 -0.386 0.000 1.088 280 I CA 1.375 62.476 61.300 -0.331 0.000 1.357 280 I CB -1.413 36.350 38.000 -0.395 0.000 1.051 280 I HN 0.229 nan 8.210 nan 0.000 0.409 281 F N 1.298 121.075 119.950 -0.288 0.000 2.102 281 F HA -0.186 4.343 4.527 0.003 0.000 0.298 281 F C 2.678 178.294 175.800 -0.307 0.000 1.105 281 F CA 1.493 59.348 58.000 -0.241 0.000 1.239 281 F CB -0.545 38.426 39.000 -0.050 0.000 0.991 281 F HN 0.022 nan 8.300 nan 0.000 0.474 282 A N 0.174 122.708 122.820 -0.477 0.000 1.865 282 A HA -0.177 4.144 4.320 0.003 0.000 0.217 282 A C 2.384 179.754 177.584 -0.357 0.000 1.191 282 A CA 2.017 53.511 52.037 -0.904 0.000 0.623 282 A CB -1.432 16.947 19.000 -1.034 0.000 0.826 282 A HN 0.334 nan 8.150 nan 0.000 0.444 283 A N -0.254 122.401 122.820 -0.274 0.000 1.883 283 A HA 0.102 4.424 4.320 0.003 0.000 0.217 283 A C 2.546 180.044 177.584 -0.143 0.000 1.186 283 A CA 2.477 54.411 52.037 -0.172 0.000 0.624 283 A CB -1.154 17.743 19.000 -0.172 0.000 0.822 283 A HN 1.152 nan 8.150 nan 0.000 0.444 284 A N -1.059 121.654 122.820 -0.177 0.000 1.877 284 A HA -0.118 4.204 4.320 0.003 0.000 0.216 284 A C 2.491 180.071 177.584 -0.007 0.000 1.186 284 A CA 2.247 54.202 52.037 -0.136 0.000 0.620 284 A CB -1.106 17.772 19.000 -0.203 0.000 0.822 284 A HN 0.511 nan 8.150 nan 0.000 0.443 285 S N -0.489 115.248 115.700 0.062 0.000 2.351 285 S HA -0.160 4.312 4.470 0.003 0.000 0.220 285 S C 1.910 176.588 174.600 0.131 0.000 1.035 285 S CA 1.566 59.878 58.200 0.187 0.000 1.031 285 S CB -0.525 62.904 63.200 0.380 0.000 0.928 285 S HN 0.468 nan 8.310 nan 0.000 0.433 286 I N 1.482 122.097 120.570 0.075 0.000 2.091 286 I HA -0.241 3.931 4.170 0.003 0.000 0.239 286 I C 2.095 178.241 176.117 0.049 0.000 1.061 286 I CA 1.415 62.753 61.300 0.063 0.000 1.317 286 I CB -0.418 37.596 38.000 0.024 0.000 1.031 286 I HN 0.316 nan 8.210 nan 0.000 0.401 287 L N 0.150 121.383 121.223 0.016 0.000 2.450 287 L HA -0.203 4.139 4.340 0.003 0.000 0.225 287 L C 1.891 178.784 176.870 0.038 0.000 1.145 287 L CA 0.939 55.789 54.840 0.017 0.000 0.801 287 L CB -0.506 41.538 42.059 -0.026 0.000 0.924 287 L HN 0.354 nan 8.230 nan 0.000 0.447 288 E N -0.386 119.849 120.200 0.058 0.000 2.481 288 E HA 0.099 4.451 4.350 0.003 0.000 0.198 288 E C 1.451 178.106 176.600 0.093 0.000 1.027 288 E CA 0.671 57.118 56.400 0.078 0.000 0.900 288 E CB 0.750 30.510 29.700 0.100 0.000 0.993 288 E HN 0.419 nan 8.360 nan 0.000 0.482 289 G N 1.609 110.464 108.800 0.093 0.000 2.148 289 G HA2 -0.283 3.679 3.960 0.003 0.000 0.254 289 G HA3 -0.283 3.679 3.960 0.003 0.000 0.254 289 G C 0.510 175.492 174.900 0.137 0.000 0.981 289 G CA 0.551 45.711 45.100 0.099 0.000 0.670 289 G HN 0.236 nan 8.290 nan 0.000 0.528 290 V N -2.279 117.731 119.914 0.160 0.000 2.439 290 V HA 0.789 4.911 4.120 0.003 0.000 0.282 290 V C -1.583 174.649 176.094 0.230 0.000 1.039 290 V CA -2.884 59.529 62.300 0.188 0.000 0.913 290 V CB 1.674 33.614 31.823 0.194 0.000 0.983 290 V HN 0.021 nan 8.190 nan 0.000 0.460 291 P HA 0.183 nan 4.420 nan 0.000 0.269 291 P C -1.471 176.005 177.300 0.292 0.000 1.217 291 P CA 0.405 63.680 63.100 0.292 0.000 0.783 291 P CB 0.097 31.944 31.700 0.245 0.000 0.898 292 Y N 2.206 122.625 120.300 0.199 0.000 2.421 292 Y HA 0.591 5.143 4.550 0.003 0.000 0.339 292 Y C -1.268 174.793 175.900 0.268 0.000 0.996 292 Y CA -0.828 57.402 58.100 0.216 0.000 1.046 292 Y CB 1.138 39.739 38.460 0.235 0.000 1.226 292 Y HN 0.166 nan 8.280 nan 0.000 0.445 293 I N 5.955 126.396 120.570 -0.215 0.000 2.418 293 I HA 0.284 4.456 4.170 0.003 0.000 0.287 293 I C -0.568 175.510 176.117 -0.066 0.000 1.008 293 I CA -0.747 60.553 61.300 0.001 0.000 1.104 293 I CB 1.846 39.827 38.000 -0.033 0.000 1.264 293 I HN 0.669 nan 8.210 nan 0.000 0.438 294 N N 4.693 123.569 118.700 0.293 0.000 2.521 294 N HA 0.194 4.935 4.740 0.003 0.000 0.236 294 N C 0.922 176.561 175.510 0.215 0.000 1.067 294 N CA -0.195 53.008 53.050 0.255 0.000 0.939 294 N CB 0.916 39.604 38.487 0.336 0.000 1.201 294 N HN 0.930 nan 8.380 nan 0.000 0.511 295 G N 1.473 110.399 108.800 0.210 0.000 3.124 295 G HA2 0.027 3.989 3.960 0.003 0.000 0.212 295 G HA3 0.027 3.989 3.960 0.003 0.000 0.212 295 G C -0.119 174.906 174.900 0.208 0.000 1.181 295 G CA 0.003 45.207 45.100 0.174 0.000 0.803 295 G HN 0.422 nan 8.290 nan 0.000 0.529 296 S N -0.043 115.811 115.700 0.257 0.000 2.600 296 S HA 0.479 4.950 4.470 0.003 0.000 0.300 296 S C -1.576 173.099 174.600 0.125 0.000 1.087 296 S CA -1.014 57.314 58.200 0.214 0.000 0.965 296 S CB 2.919 66.335 63.200 0.360 0.000 1.089 296 S HN -0.054 nan 8.310 nan 0.000 0.496 297 P HA -0.158 nan 4.420 nan 0.000 0.216 297 P C 0.318 177.681 177.300 0.105 0.000 1.150 297 P CA 1.029 64.184 63.100 0.092 0.000 0.837 297 P CB -0.213 31.514 31.700 0.045 0.000 0.786 298 Q N 2.411 122.185 119.800 -0.042 0.000 2.369 298 Q HA -0.071 4.270 4.340 0.003 0.000 0.295 298 Q C 0.128 176.226 176.000 0.162 0.000 1.075 298 Q CA 0.446 56.217 55.803 -0.054 0.000 0.941 298 Q CB -0.435 28.209 28.738 -0.157 0.000 1.260 298 Q HN 0.251 nan 8.270 nan 0.000 0.417 299 N N 2.244 121.180 118.700 0.392 0.000 2.739 299 N HA -0.038 4.703 4.740 0.003 0.000 0.266 299 N C 0.517 176.034 175.510 0.012 0.000 1.168 299 N CA 0.416 53.588 53.050 0.203 0.000 1.055 299 N CB 0.577 39.153 38.487 0.148 0.000 1.393 299 N HN 0.761 nan 8.380 nan 0.000 0.514 300 T N -1.322 113.113 114.554 -0.197 0.000 3.043 300 T HA 0.062 4.414 4.350 0.003 0.000 0.263 300 T C 0.386 174.828 174.700 -0.431 0.000 1.094 300 T CA 0.163 62.008 62.100 -0.424 0.000 1.127 300 T CB -0.545 67.894 68.868 -0.715 0.000 0.905 300 T HN 0.275 nan 8.240 nan 0.000 0.490 301 F N 4.257 124.180 119.950 -0.044 0.000 2.669 301 F HA 0.381 4.909 4.527 0.003 0.000 0.353 301 F C 0.805 176.594 175.800 -0.019 0.000 1.192 301 F CA -1.240 56.738 58.000 -0.037 0.000 1.317 301 F CB -0.557 38.441 39.000 -0.003 0.000 1.652 301 F HN 0.033 nan 8.300 nan 0.000 0.608 302 V N -0.165 119.794 119.914 0.074 0.000 3.139 302 V HA 0.054 4.175 4.120 0.003 0.000 0.307 302 V C -1.073 175.066 176.094 0.075 0.000 1.095 302 V CA -1.428 60.906 62.300 0.056 0.000 1.160 302 V CB 0.353 32.182 31.823 0.010 0.000 1.003 302 V HN 0.170 nan 8.190 nan 0.000 0.489 303 P HA -0.218 nan 4.420 nan 0.000 0.217 303 P C 1.591 178.928 177.300 0.062 0.000 1.158 303 P CA 2.566 65.706 63.100 0.066 0.000 0.887 303 P CB -0.262 31.469 31.700 0.051 0.000 0.792 304 G N -0.130 108.697 108.800 0.045 0.000 2.418 304 G HA2 -0.230 3.732 3.960 0.003 0.000 0.217 304 G HA3 -0.230 3.732 3.960 0.003 0.000 0.217 304 G C 1.572 176.495 174.900 0.039 0.000 1.158 304 G CA 0.506 45.629 45.100 0.038 0.000 0.771 304 G HN 0.220 nan 8.290 nan 0.000 0.545 305 L N 0.889 122.134 121.223 0.037 0.000 2.093 305 L HA 0.039 4.380 4.340 0.003 0.000 0.208 305 L C 2.965 179.884 176.870 0.081 0.000 1.085 305 L CA 1.144 56.006 54.840 0.036 0.000 0.755 305 L CB -0.396 41.665 42.059 0.003 0.000 0.904 305 L HN 0.111 nan 8.230 nan 0.000 0.435 306 V N -0.654 119.323 119.914 0.105 0.000 2.358 306 V HA -0.310 3.812 4.120 0.003 0.000 0.246 306 V C 2.468 178.600 176.094 0.064 0.000 1.047 306 V CA 1.846 64.197 62.300 0.085 0.000 1.035 306 V CB -0.846 31.030 31.823 0.087 0.000 0.658 306 V HN 0.608 nan 8.190 nan 0.000 0.452 307 Q N -0.302 119.544 119.800 0.075 0.000 2.226 307 Q HA -0.182 4.160 4.340 0.003 0.000 0.204 307 Q C 2.227 178.278 176.000 0.085 0.000 0.975 307 Q CA 1.446 57.299 55.803 0.084 0.000 0.866 307 Q CB -0.097 28.687 28.738 0.077 0.000 0.915 307 Q HN 0.668 nan 8.270 nan 0.000 0.440 308 L N -0.136 121.123 121.223 0.060 0.000 2.072 308 L HA -0.070 4.272 4.340 0.003 0.000 0.205 308 L C 2.295 179.204 176.870 0.064 0.000 1.079 308 L CA 1.095 55.965 54.840 0.051 0.000 0.752 308 L CB -0.396 41.675 42.059 0.019 0.000 0.906 308 L HN 0.341 nan 8.230 nan 0.000 0.436 309 A N -0.249 122.593 122.820 0.037 0.000 1.972 309 A HA -0.234 4.088 4.320 0.003 0.000 0.219 309 A C 1.991 179.555 177.584 -0.034 0.000 1.169 309 A CA 1.717 53.750 52.037 -0.006 0.000 0.635 309 A CB -0.379 18.600 19.000 -0.036 0.000 0.810 309 A HN 0.564 nan 8.150 nan 0.000 0.446 310 E N -1.447 118.758 120.200 0.008 0.000 2.028 310 E HA -0.185 4.167 4.350 0.003 0.000 0.190 310 E C 1.950 178.579 176.600 0.049 0.000 0.984 310 E CA 1.222 57.635 56.400 0.023 0.000 0.800 310 E CB -0.358 29.398 29.700 0.094 0.000 0.758 310 E HN 0.882 nan 8.360 nan 0.000 0.448 311 H N 0.842 119.914 119.070 0.004 0.000 2.353 311 H HA -0.134 4.424 4.556 0.003 0.000 0.298 311 H C 1.866 177.189 175.328 -0.007 0.000 1.103 311 H CA 1.740 57.792 56.048 0.007 0.000 1.293 311 H CB 0.334 30.106 29.762 0.017 0.000 1.372 311 H HN 0.037 nan 8.280 nan 0.000 0.501 312 E N -0.384 119.921 120.200 0.175 0.000 2.158 312 E HA 0.034 4.386 4.350 0.003 0.000 0.191 312 E C 1.468 178.061 176.600 -0.012 0.000 0.982 312 E CA 0.889 57.350 56.400 0.102 0.000 0.823 312 E CB -0.097 29.651 29.700 0.081 0.000 0.766 312 E HN 0.682 nan 8.360 nan 0.000 0.468 313 G N 1.849 110.602 108.800 -0.079 0.000 2.204 313 G HA2 -0.221 3.741 3.960 0.003 0.000 0.244 313 G HA3 -0.221 3.741 3.960 0.003 0.000 0.244 313 G C 0.151 174.871 174.900 -0.300 0.000 1.062 313 G CA 0.605 45.596 45.100 -0.181 0.000 0.798 313 G HN 0.208 nan 8.290 nan 0.000 0.496 314 T N -0.189 114.203 114.554 -0.269 0.000 2.952 314 T HA 0.737 5.088 4.350 0.003 0.000 0.286 314 T C 0.016 174.481 174.700 -0.391 0.000 1.024 314 T CA -0.365 61.593 62.100 -0.236 0.000 1.029 314 T CB 1.307 70.169 68.868 -0.010 0.000 1.094 314 T HN 0.211 nan 8.240 nan 0.000 0.515 315 F N 1.390 121.370 119.950 0.049 0.000 2.403 315 F HA 0.732 5.261 4.527 0.003 0.000 0.326 315 F C 0.549 176.365 175.800 0.026 0.000 1.081 315 F CA -1.144 56.864 58.000 0.013 0.000 1.041 315 F CB 0.866 39.890 39.000 0.040 0.000 1.234 315 F HN 0.406 nan 8.300 nan 0.000 0.503 316 I N -0.565 120.071 120.570 0.109 0.000 2.994 316 I HA 0.931 5.102 4.170 0.003 0.000 0.306 316 I C -1.613 174.409 176.117 -0.158 0.000 1.195 316 I CA -1.212 60.067 61.300 -0.036 0.000 1.001 316 I CB 2.180 39.952 38.000 -0.381 0.000 1.244 316 I HN 0.610 nan 8.210 nan 0.000 0.437 317 A N 2.520 125.265 122.820 -0.124 0.000 2.371 317 A HA 0.769 5.091 4.320 0.003 0.000 0.311 317 A C 0.131 177.712 177.584 -0.005 0.000 1.068 317 A CA -0.428 51.586 52.037 -0.039 0.000 0.744 317 A CB 1.266 20.318 19.000 0.088 0.000 1.239 317 A HN 1.202 nan 8.150 nan 0.000 0.435 318 G N 2.477 111.273 108.800 -0.007 0.000 2.195 318 G HA2 0.328 4.290 3.960 0.003 0.000 0.264 318 G HA3 0.328 4.290 3.960 0.003 0.000 0.264 318 G C -0.374 174.620 174.900 0.157 0.000 1.148 318 G CA -0.072 45.065 45.100 0.062 0.000 1.023 318 G HN 0.748 nan 8.290 nan 0.000 0.429 319 D N 1.722 122.260 120.400 0.231 0.000 2.908 319 D HA 0.031 4.673 4.640 0.003 0.000 0.215 319 D C 0.711 177.111 176.300 0.167 0.000 1.095 319 D CA 1.605 55.742 54.000 0.229 0.000 0.812 319 D CB 0.304 41.245 40.800 0.236 0.000 1.180 319 D HN 0.688 nan 8.370 nan 0.000 0.512 320 D N 0.450 120.946 120.400 0.160 0.000 7.547 320 D HA -0.193 4.449 4.640 0.003 0.000 0.255 320 D C -0.502 175.867 176.300 0.116 0.000 2.090 320 D CA -0.008 54.071 54.000 0.130 0.000 1.914 320 D CB -0.151 40.717 40.800 0.114 0.000 0.809 320 D HN 0.355 nan 8.370 nan 0.000 0.513 321 L N 3.233 124.522 121.223 0.110 0.000 2.654 321 L HA -0.053 4.289 4.340 0.003 0.000 0.271 321 L C 1.479 178.400 176.870 0.084 0.000 1.169 321 L CA 0.483 55.386 54.840 0.105 0.000 0.947 321 L CB 0.106 42.216 42.059 0.086 0.000 1.232 321 L HN 0.315 nan 8.230 nan 0.000 0.486 322 K N 3.813 124.261 120.400 0.080 0.000 2.351 322 K HA 0.042 4.363 4.320 0.003 0.000 0.287 322 K C 0.877 177.492 176.600 0.024 0.000 1.068 322 K CA -0.273 56.029 56.287 0.026 0.000 0.998 322 K CB 0.522 32.997 32.500 -0.043 0.000 0.968 322 K HN 0.755 nan 8.250 nan 0.000 0.464 323 S N 3.170 118.886 115.700 0.026 0.000 2.459 323 S HA 0.080 4.552 4.470 0.003 0.000 0.231 323 S C 1.348 175.957 174.600 0.015 0.000 1.353 323 S CA 0.184 58.401 58.200 0.028 0.000 0.988 323 S CB 0.044 63.260 63.200 0.026 0.000 0.860 323 S HN 0.641 nan 8.310 nan 0.000 0.494 324 G N -0.525 108.286 108.800 0.018 0.000 2.645 324 G HA2 0.018 3.979 3.960 0.003 0.000 0.207 324 G HA3 0.018 3.979 3.960 0.003 0.000 0.207 324 G C 1.440 176.350 174.900 0.016 0.000 1.145 324 G CA 0.555 45.664 45.100 0.016 0.000 0.831 324 G HN 0.765 nan 8.290 nan 0.000 0.563 325 Q N 0.334 120.146 119.800 0.020 0.000 2.181 325 Q HA -0.119 4.222 4.340 0.003 0.000 0.205 325 Q C 2.200 178.230 176.000 0.051 0.000 0.980 325 Q CA 1.935 57.759 55.803 0.035 0.000 0.862 325 Q CB -0.251 28.504 28.738 0.029 0.000 0.905 325 Q HN 0.400 nan 8.270 nan 0.000 0.429 326 T N 0.666 115.241 114.554 0.035 0.000 2.770 326 T HA -0.050 4.302 4.350 0.003 0.000 0.258 326 T C 1.621 176.332 174.700 0.018 0.000 1.039 326 T CA 1.078 63.201 62.100 0.038 0.000 1.143 326 T CB -0.079 68.803 68.868 0.023 0.000 0.866 326 T HN 0.268 nan 8.240 nan 0.000 0.428 327 K N 0.489 120.876 120.400 -0.021 0.000 2.059 327 K HA -0.108 4.213 4.320 0.003 0.000 0.212 327 K C 2.043 178.632 176.600 -0.018 0.000 1.050 327 K CA 1.149 57.396 56.287 -0.067 0.000 0.927 327 K CB -0.401 32.044 32.500 -0.092 0.000 0.714 327 K HN 0.113 nan 8.250 nan 0.000 0.447 328 L N 1.398 122.628 121.223 0.012 0.000 2.465 328 L HA -0.090 4.252 4.340 0.003 0.000 0.224 328 L C 1.855 178.763 176.870 0.063 0.000 1.145 328 L CA 1.569 56.425 54.840 0.027 0.000 0.834 328 L CB -0.250 41.827 42.059 0.029 0.000 0.944 328 L HN 0.035 nan 8.230 nan 0.000 0.451 329 K N -1.227 119.234 120.400 0.101 0.000 2.284 329 K HA 0.016 4.337 4.320 0.003 0.000 0.198 329 K C 1.616 178.297 176.600 0.135 0.000 1.048 329 K CA 0.880 57.281 56.287 0.189 0.000 0.987 329 K CB 0.117 32.737 32.500 0.200 0.000 0.800 329 K HN 0.430 nan 8.250 nan 0.000 0.486 330 S N -0.349 115.395 115.700 0.074 0.000 2.660 330 S HA 0.099 4.571 4.470 0.003 0.000 0.227 330 S C 1.057 175.687 174.600 0.049 0.000 0.948 330 S CA -0.365 57.867 58.200 0.054 0.000 0.948 330 S CB 0.743 63.955 63.200 0.020 0.000 0.779 330 S HN 0.076 nan 8.310 nan 0.000 0.487 331 V N 0.216 120.161 119.914 0.052 0.000 3.058 331 V HA 0.217 4.338 4.120 0.003 0.000 0.233 331 V C 2.030 178.163 176.094 0.064 0.000 1.255 331 V CA 0.102 62.429 62.300 0.046 0.000 1.267 331 V CB 0.008 31.838 31.823 0.012 0.000 1.049 331 V HN 0.411 nan 8.190 nan 0.000 0.486 332 L N 1.161 122.395 121.223 0.018 0.000 2.027 332 L HA -0.026 4.316 4.340 0.003 0.000 0.206 332 L C 2.514 179.393 176.870 0.016 0.000 1.074 332 L CA 2.694 57.506 54.840 -0.046 0.000 0.745 332 L CB -0.959 40.923 42.059 -0.294 0.000 0.898 332 L HN 0.355 nan 8.230 nan 0.000 0.433 333 A N -0.654 122.206 122.820 0.067 0.000 1.902 333 A HA -0.274 4.048 4.320 0.003 0.000 0.217 333 A C 2.127 179.770 177.584 0.097 0.000 1.181 333 A CA 1.682 53.803 52.037 0.139 0.000 0.623 333 A CB -0.499 18.622 19.000 0.202 0.000 0.818 333 A HN 0.550 nan 8.150 nan 0.000 0.443 334 Q N -0.749 119.111 119.800 0.100 0.000 1.975 334 Q HA -0.200 4.142 4.340 0.003 0.000 0.205 334 Q C 1.749 177.802 176.000 0.088 0.000 0.990 334 Q CA 2.296 58.151 55.803 0.087 0.000 0.845 334 Q CB -0.723 28.069 28.738 0.091 0.000 0.913 334 Q HN 0.595 nan 8.270 nan 0.000 0.420 335 F N 0.120 120.065 119.950 -0.009 0.000 2.106 335 F HA -0.297 4.232 4.527 0.003 0.000 0.299 335 F C 1.447 177.237 175.800 -0.016 0.000 1.082 335 F CA 1.666 59.655 58.000 -0.019 0.000 1.244 335 F CB -0.580 38.395 39.000 -0.040 0.000 0.997 335 F HN 0.223 nan 8.300 nan 0.000 0.486 336 L N -0.383 120.654 121.223 -0.310 0.000 2.056 336 L HA -0.148 4.193 4.340 0.003 0.000 0.207 336 L C 2.408 179.135 176.870 -0.238 0.000 1.078 336 L CA 1.204 55.815 54.840 -0.381 0.000 0.749 336 L CB -1.037 40.944 42.059 -0.130 0.000 0.901 336 L HN 0.054 nan 8.230 nan 0.000 0.433 337 V N -0.865 118.991 119.914 -0.097 0.000 2.871 337 V HA -0.164 3.958 4.120 0.003 0.000 0.256 337 V C 1.623 177.675 176.094 -0.070 0.000 1.082 337 V CA 1.127 63.405 62.300 -0.037 0.000 1.105 337 V CB -0.501 31.360 31.823 0.063 0.000 0.713 337 V HN 0.367 nan 8.190 nan 0.000 0.473 338 D N 0.612 120.950 120.400 -0.103 0.000 2.347 338 D HA 0.074 4.716 4.640 0.003 0.000 0.215 338 D C 1.659 177.881 176.300 -0.130 0.000 0.976 338 D CA 1.091 55.041 54.000 -0.082 0.000 0.884 338 D CB 0.188 40.968 40.800 -0.032 0.000 0.915 338 D HN 0.461 nan 8.370 nan 0.000 0.526 339 A N -0.754 121.925 122.820 -0.234 0.000 2.535 339 A HA 0.541 4.862 4.320 0.003 0.000 0.273 339 A C 1.523 179.004 177.584 -0.171 0.000 1.267 339 A CA 0.427 52.328 52.037 -0.227 0.000 0.940 339 A CB -0.023 18.745 19.000 -0.387 0.000 1.101 339 A HN 0.112 nan 8.150 nan 0.000 0.521 340 G N -0.305 108.411 108.800 -0.140 0.000 2.148 340 G HA2 -0.238 3.724 3.960 0.003 0.000 0.254 340 G HA3 -0.238 3.724 3.960 0.003 0.000 0.254 340 G C 0.052 174.871 174.900 -0.136 0.000 0.981 340 G CA 0.506 45.536 45.100 -0.117 0.000 0.670 340 G HN 0.510 nan 8.290 nan 0.000 0.528 341 I N 0.248 120.723 120.570 -0.159 0.000 2.385 341 I HA 0.342 4.513 4.170 0.003 0.000 0.294 341 I C 0.646 176.686 176.117 -0.127 0.000 0.988 341 I CA -0.557 60.653 61.300 -0.150 0.000 1.265 341 I CB 1.637 39.536 38.000 -0.167 0.000 1.388 341 I HN -0.037 nan 8.210 nan 0.000 0.480 342 K N 8.473 128.787 120.400 -0.142 0.000 2.300 342 K HA 0.372 4.694 4.320 0.003 0.000 0.264 342 K C -2.468 174.105 176.600 -0.045 0.000 1.083 342 K CA -1.747 54.446 56.287 -0.157 0.000 0.958 342 K CB 0.902 33.225 32.500 -0.294 0.000 1.318 342 K HN 0.229 nan 8.250 nan 0.000 0.448 343 P HA -0.039 nan 4.420 nan 0.000 0.276 343 P C 0.206 177.611 177.300 0.176 0.000 1.243 343 P CA -0.124 63.054 63.100 0.132 0.000 0.768 343 P CB 1.720 33.534 31.700 0.190 0.000 0.856 344 V N 2.180 122.173 119.914 0.131 0.000 3.523 344 V HA 0.143 4.264 4.120 0.003 0.000 0.255 344 V C 0.562 176.747 176.094 0.152 0.000 1.226 344 V CA 1.048 63.442 62.300 0.157 0.000 1.092 344 V CB 0.353 32.254 31.823 0.130 0.000 0.817 344 V HN 0.696 nan 8.190 nan 0.000 0.458 345 S N -0.352 115.439 115.700 0.150 0.000 2.541 345 S HA 0.729 5.200 4.470 0.003 0.000 0.271 345 S C -1.320 173.284 174.600 0.007 0.000 1.133 345 S CA -0.605 57.657 58.200 0.103 0.000 0.876 345 S CB 1.757 65.057 63.200 0.167 0.000 1.105 345 S HN 0.212 nan 8.310 nan 0.000 0.470 346 I N 2.436 122.943 120.570 -0.105 0.000 2.627 346 I HA 0.576 4.747 4.170 0.003 0.000 0.288 346 I C -0.690 175.311 176.117 -0.194 0.000 1.202 346 I CA -0.685 60.424 61.300 -0.319 0.000 1.050 346 I CB 1.941 39.551 38.000 -0.650 0.000 1.264 346 I HN 0.790 nan 8.210 nan 0.000 0.429 347 A N 4.117 126.802 122.820 -0.225 0.000 2.343 347 A HA 0.833 5.154 4.320 0.003 0.000 0.308 347 A C -0.753 176.578 177.584 -0.422 0.000 1.092 347 A CA -0.469 51.397 52.037 -0.285 0.000 0.751 347 A CB 1.461 20.303 19.000 -0.264 0.000 1.203 347 A HN 0.544 nan 8.150 nan 0.000 0.452 348 S N 1.534 116.961 115.700 -0.456 0.000 2.456 348 S HA 0.659 5.130 4.470 0.003 0.000 0.316 348 S C -1.254 173.056 174.600 -0.483 0.000 1.089 348 S CA -0.143 57.855 58.200 -0.337 0.000 1.101 348 S CB 0.280 63.414 63.200 -0.109 0.000 0.995 348 S HN 0.513 nan 8.310 nan 0.000 0.468 349 Y N 2.089 122.413 120.300 0.039 0.000 2.509 349 Y HA 0.652 5.203 4.550 0.002 0.000 0.341 349 Y C 0.274 176.197 175.900 0.040 0.000 1.038 349 Y CA -1.130 56.996 58.100 0.043 0.000 1.089 349 Y CB 1.632 40.126 38.460 0.057 0.000 1.241 349 Y HN 0.833 nan 8.280 nan 0.000 0.468 350 N N -0.506 118.322 118.700 0.213 0.000 3.217 350 N HA 0.316 5.058 4.740 0.003 0.000 0.236 350 N C -1.686 173.908 175.510 0.141 0.000 1.136 350 N CA -0.986 52.127 53.050 0.105 0.000 0.997 350 N CB 1.369 39.881 38.487 0.041 0.000 1.658 350 N HN 0.784 nan 8.380 nan 0.000 0.527 377 I N -2.815 117.771 120.570 0.027 0.000 4.025 377 I HA 0.380 4.551 4.170 0.003 0.000 0.336 377 I C 1.337 177.425 176.117 -0.048 0.000 1.390 377 I CA 0.061 61.358 61.300 -0.005 0.000 1.099 377 I CB 0.276 38.261 38.000 -0.025 0.000 1.049 377 I HN -0.030 nan 8.210 nan 0.000 0.394 378 D N 3.092 123.466 120.400 -0.044 0.000 2.133 378 D HA -0.206 4.436 4.640 0.003 0.000 0.195 378 D C 1.038 177.290 176.300 -0.081 0.000 0.997 378 D CA 1.914 55.867 54.000 -0.078 0.000 0.840 378 D CB -0.257 40.503 40.800 -0.066 0.000 0.947 378 D HN 0.651 nan 8.370 nan 0.000 0.452 379 D N -0.035 120.337 120.400 -0.047 0.000 2.652 379 D HA -0.002 4.639 4.640 0.003 0.000 0.247 379 D C 1.382 177.675 176.300 -0.011 0.000 1.232 379 D CA 0.099 54.083 54.000 -0.026 0.000 0.863 379 D CB 0.005 40.806 40.800 0.002 0.000 1.023 379 D HN 0.351 nan 8.370 nan 0.000 0.474 380 I N -1.002 119.546 120.570 -0.036 0.000 4.420 380 I HA 0.030 4.201 4.170 0.003 0.000 0.292 380 I C 2.084 178.173 176.117 -0.048 0.000 1.153 380 I CA -0.248 61.044 61.300 -0.013 0.000 1.315 380 I CB 0.351 38.351 38.000 -0.001 0.000 1.616 380 I HN -0.131 nan 8.210 nan 0.000 0.450 381 I N 1.839 122.280 120.570 -0.215 0.000 2.567 381 I HA -0.206 3.966 4.170 0.003 0.000 0.257 381 I C 2.416 178.425 176.117 -0.181 0.000 1.184 381 I CA 1.487 62.461 61.300 -0.544 0.000 1.451 381 I CB -0.199 37.388 38.000 -0.690 0.000 1.089 381 I HN 0.219 nan 8.210 nan 0.000 0.441 382 A N 0.020 122.792 122.820 -0.080 0.000 2.169 382 A HA -0.020 4.302 4.320 0.003 0.000 0.210 382 A C 2.165 179.773 177.584 0.041 0.000 1.168 382 A CA 0.753 52.785 52.037 -0.009 0.000 0.813 382 A CB -0.270 18.710 19.000 -0.034 0.000 0.861 382 A HN 0.420 nan 8.150 nan 0.000 0.481 383 S N 0.021 115.748 115.700 0.045 0.000 2.701 383 S HA 0.089 4.560 4.470 0.003 0.000 0.220 383 S C 0.263 174.908 174.600 0.075 0.000 0.954 383 S CA 0.124 58.357 58.200 0.056 0.000 0.936 383 S CB -0.348 62.878 63.200 0.043 0.000 0.777 383 S HN 0.413 nan 8.310 nan 0.000 0.518 384 N N 1.258 120.028 118.700 0.116 0.000 2.752 384 N HA 0.076 4.818 4.740 0.003 0.000 0.268 384 N C -1.476 174.123 175.510 0.149 0.000 1.190 384 N CA -0.129 52.991 53.050 0.118 0.000 0.897 384 N CB 1.732 40.288 38.487 0.115 0.000 1.515 384 N HN 0.273 nan 8.380 nan 0.000 0.567 385 D N 3.245 123.708 120.400 0.105 0.000 2.340 385 D HA 0.128 4.769 4.640 0.003 0.000 0.217 385 D C 1.478 177.806 176.300 0.046 0.000 1.081 385 D CA -0.011 54.047 54.000 0.097 0.000 0.842 385 D CB 0.275 41.128 40.800 0.088 0.000 0.934 385 D HN 0.555 nan 8.370 nan 0.000 0.511 386 I N -0.388 120.194 120.570 0.020 0.000 2.333 386 I HA -0.143 4.028 4.170 0.003 0.000 0.246 386 I C 1.738 177.809 176.117 -0.076 0.000 1.106 386 I CA 0.398 61.687 61.300 -0.018 0.000 1.411 386 I CB 0.006 37.993 38.000 -0.022 0.000 1.082 386 I HN 0.033 nan 8.210 nan 0.000 0.420 387 L N -0.107 121.041 121.223 -0.125 0.000 2.062 387 L HA -0.005 4.337 4.340 0.003 0.000 0.202 387 L C 0.358 176.982 176.870 -0.410 0.000 1.079 387 L CA 1.429 56.066 54.840 -0.339 0.000 0.755 387 L CB -0.871 40.893 42.059 -0.491 0.000 0.913 387 L HN 0.089 nan 8.230 nan 0.000 0.445 388 Y N 0.712 121.010 120.300 -0.003 0.000 2.454 388 Y HA 0.390 4.942 4.550 0.002 0.000 0.345 388 Y C 0.183 176.087 175.900 0.006 0.000 0.970 388 Y CA -0.847 57.253 58.100 0.001 0.000 1.204 388 Y CB 0.099 38.560 38.460 0.002 0.000 1.122 388 Y HN 0.326 nan 8.280 nan 0.000 0.514 389 N N -1.029 117.742 118.700 0.118 0.000 3.243 389 N HA 0.249 4.991 4.740 0.003 0.000 0.280 389 N C -0.408 175.137 175.510 0.058 0.000 1.545 389 N CA -0.825 52.270 53.050 0.075 0.000 0.854 389 N CB 0.624 39.136 38.487 0.042 0.000 1.612 389 N HN 0.098 nan 8.380 nan 0.000 0.577 390 D N -0.607 119.818 120.400 0.041 0.000 2.219 390 D HA -0.045 4.597 4.640 0.003 0.000 0.205 390 D C 1.005 177.320 176.300 0.025 0.000 0.970 390 D CA 1.063 55.083 54.000 0.033 0.000 0.851 390 D CB 0.153 40.968 40.800 0.024 0.000 0.943 390 D HN 0.337 nan 8.370 nan 0.000 0.488 391 K N 0.117 120.527 120.400 0.018 0.000 1.995 391 K HA 0.094 4.415 4.320 0.003 0.000 0.207 391 K C 2.189 178.792 176.600 0.006 0.000 1.041 391 K CA 0.409 56.701 56.287 0.009 0.000 0.942 391 K CB -0.463 32.038 32.500 0.002 0.000 0.731 391 K HN 0.210 nan 8.250 nan 0.000 0.439 392 L N 0.062 121.283 121.223 -0.003 0.000 2.492 392 L HA 0.081 4.423 4.340 0.003 0.000 0.223 392 L C 0.878 177.752 176.870 0.006 0.000 1.132 392 L CA 0.251 55.081 54.840 -0.018 0.000 0.850 392 L CB -0.339 41.685 42.059 -0.059 0.000 0.966 392 L HN 0.342 nan 8.230 nan 0.000 0.454 393 G N 1.255 110.078 108.800 0.038 0.000 2.629 393 G HA2 -0.156 3.806 3.960 0.003 0.000 0.686 393 G HA3 -0.156 3.806 3.960 0.003 0.000 0.686 393 G C -0.018 174.979 174.900 0.162 0.000 1.232 393 G CA -0.116 45.032 45.100 0.079 0.000 0.803 393 G HN 0.323 nan 8.290 nan 0.000 0.638 394 K N -1.003 119.507 120.400 0.183 0.000 2.553 394 K HA 0.282 4.604 4.320 0.003 0.000 0.205 394 K C 0.247 176.919 176.600 0.120 0.000 1.168 394 K CA -0.431 56.006 56.287 0.250 0.000 1.043 394 K CB 1.047 33.629 32.500 0.136 0.000 0.967 394 K HN 0.385 nan 8.250 nan 0.000 0.585 395 K N 1.871 122.343 120.400 0.121 0.000 2.227 395 K HA 0.349 4.671 4.320 0.003 0.000 0.280 395 K C -0.854 175.799 176.600 0.089 0.000 1.041 395 K CA -0.628 55.697 56.287 0.063 0.000 0.905 395 K CB 2.294 34.828 32.500 0.057 0.000 1.068 395 K HN -0.145 nan 8.250 nan 0.000 0.470 396 V N 3.466 123.396 119.914 0.027 0.000 2.378 396 V HA 0.072 4.194 4.120 0.003 0.000 0.288 396 V C -0.726 175.387 176.094 0.032 0.000 1.016 396 V CA -0.967 61.358 62.300 0.041 0.000 0.840 396 V CB 1.418 33.223 31.823 -0.030 0.000 0.994 396 V HN 0.677 nan 8.190 nan 0.000 0.431 397 D N 3.433 123.863 120.400 0.051 0.000 2.342 397 D HA 0.216 4.858 4.640 0.003 0.000 0.260 397 D C -0.068 176.267 176.300 0.058 0.000 1.278 397 D CA 0.598 54.630 54.000 0.053 0.000 0.910 397 D CB 0.144 40.976 40.800 0.054 0.000 1.079 397 D HN 0.672 nan 8.370 nan 0.000 0.496 398 H N 0.738 119.776 119.070 -0.053 0.000 2.616 398 H HA 0.664 5.222 4.556 0.003 0.000 0.353 398 H C -0.727 174.547 175.328 -0.090 0.000 1.170 398 H CA -1.054 54.938 56.048 -0.093 0.000 1.212 398 H CB 1.365 31.075 29.762 -0.086 0.000 1.653 398 H HN 0.581 nan 8.280 nan 0.000 0.537 399 C N 4.376 123.675 119.300 -0.002 0.000 3.158 399 C HA 0.389 4.850 4.460 0.003 0.000 0.428 399 C C -1.108 173.748 174.990 -0.222 0.000 0.985 399 C CA -1.016 57.925 59.018 -0.128 0.000 1.240 399 C CB -1.282 26.421 27.740 -0.060 0.000 1.615 399 C HN 0.686 nan 8.230 nan 0.000 0.570 400 I N 2.578 123.009 120.570 -0.233 0.000 2.664 400 I HA 0.773 4.945 4.170 0.003 0.000 0.308 400 I C -0.300 175.758 176.117 -0.100 0.000 0.984 400 I CA -0.842 60.337 61.300 -0.203 0.000 1.213 400 I CB 1.936 39.828 38.000 -0.179 0.000 1.379 400 I HN 0.548 nan 8.210 nan 0.000 0.501 401 V N 5.941 125.832 119.914 -0.038 0.000 2.509 401 V HA 0.352 4.473 4.120 0.003 0.000 0.289 401 V C -0.328 175.826 176.094 0.100 0.000 1.026 401 V CA -0.244 62.108 62.300 0.087 0.000 0.872 401 V CB 1.700 33.702 31.823 0.298 0.000 1.017 401 V HN 0.459 nan 8.190 nan 0.000 0.436 402 I N 5.243 125.855 120.570 0.071 0.000 2.503 402 I HA 0.408 4.579 4.170 0.003 0.000 0.277 402 I C 0.073 176.240 176.117 0.084 0.000 1.078 402 I CA -0.509 60.840 61.300 0.081 0.000 1.184 402 I CB 0.810 38.847 38.000 0.063 0.000 1.353 402 I HN 0.379 nan 8.210 nan 0.000 0.490 403 K N 4.278 124.730 120.400 0.087 0.000 2.098 403 K HA 0.382 4.703 4.320 0.003 0.000 0.261 403 K C -0.641 176.007 176.600 0.080 0.000 0.987 403 K CA -0.524 55.767 56.287 0.007 0.000 0.916 403 K CB 1.905 34.368 32.500 -0.061 0.000 1.039 403 K HN 0.335 nan 8.250 nan 0.000 0.455 404 Y N -0.444 119.893 120.300 0.061 0.000 2.387 404 Y HA 0.627 5.178 4.550 0.003 0.000 0.330 404 Y C -0.391 175.529 175.900 0.032 0.000 1.133 404 Y CA -1.180 56.957 58.100 0.062 0.000 1.152 404 Y CB 1.182 39.665 38.460 0.039 0.000 1.215 404 Y HN 0.196 nan 8.280 nan 0.000 0.466 405 M N 4.774 124.569 119.600 0.326 0.000 2.210 405 M HA 0.195 4.676 4.480 0.003 0.000 0.235 405 M C 0.356 176.773 176.300 0.196 0.000 0.974 405 M CA -0.476 54.938 55.300 0.189 0.000 1.043 405 M CB 2.175 34.763 32.600 -0.020 0.000 2.331 405 M HN 1.005 nan 8.290 nan 0.000 0.452 406 K N 1.852 122.356 120.400 0.173 0.000 2.152 406 K HA -0.106 4.215 4.320 0.003 0.000 0.206 406 K C -1.045 175.598 176.600 0.072 0.000 1.048 406 K CA 1.734 58.075 56.287 0.090 0.000 0.933 406 K CB -0.288 32.238 32.500 0.043 0.000 0.721 406 K HN 0.391 nan 8.250 nan 0.000 0.447 407 P HA -0.197 nan 4.420 nan 0.000 0.208 407 P C 1.382 178.723 177.300 0.067 0.000 1.180 407 P CA 1.277 64.411 63.100 0.056 0.000 0.935 407 P CB -0.077 31.652 31.700 0.049 0.000 0.785 408 V N -1.395 118.580 119.914 0.103 0.000 2.511 408 V HA -0.228 3.893 4.120 0.003 0.000 0.257 408 V C 1.618 177.753 176.094 0.069 0.000 1.088 408 V CA 1.855 64.219 62.300 0.107 0.000 1.098 408 V CB -2.076 29.854 31.823 0.179 0.000 0.674 408 V HN 0.611 nan 8.190 nan 0.000 0.470 409 G N 0.122 108.961 108.800 0.065 0.000 2.562 409 G HA2 -0.401 3.560 3.960 0.003 0.000 0.250 409 G HA3 -0.401 3.560 3.960 0.003 0.000 0.250 409 G C 0.262 175.180 174.900 0.030 0.000 1.269 409 G CA 0.400 45.523 45.100 0.037 0.000 0.919 409 G HN 0.464 nan 8.290 nan 0.000 0.574 410 D N 0.417 120.824 120.400 0.011 0.000 2.390 410 D HA 0.186 4.827 4.640 0.003 0.000 0.235 410 D C 1.494 177.794 176.300 -0.000 0.000 1.040 410 D CA 1.224 55.225 54.000 0.002 0.000 0.923 410 D CB -0.288 40.507 40.800 -0.008 0.000 0.886 410 D HN 0.369 nan 8.370 nan 0.000 0.532 411 S N 0.775 116.477 115.700 0.004 0.000 3.548 411 S HA 0.049 4.520 4.470 0.003 0.000 0.195 411 S C 0.088 174.662 174.600 -0.044 0.000 1.432 411 S CA -0.612 57.583 58.200 -0.009 0.000 1.087 411 S CB 0.123 63.326 63.200 0.006 0.000 1.337 411 S HN 0.160 nan 8.310 nan 0.000 0.505 412 K N 1.924 122.291 120.400 -0.055 0.000 2.527 412 K HA 0.046 4.368 4.320 0.003 0.000 0.278 412 K C -0.711 175.783 176.600 -0.178 0.000 0.981 412 K CA 0.428 56.647 56.287 -0.113 0.000 1.009 412 K CB 0.421 32.883 32.500 -0.065 0.000 0.895 412 K HN 0.166 nan 8.250 nan 0.000 0.493 413 V N 3.584 123.305 119.914 -0.323 0.000 2.349 413 V HA 0.362 4.483 4.120 0.003 0.000 0.284 413 V C -0.210 175.740 176.094 -0.239 0.000 1.014 413 V CA -0.909 61.201 62.300 -0.318 0.000 0.826 413 V CB 1.137 32.724 31.823 -0.392 0.000 1.009 413 V HN 0.849 nan 8.190 nan 0.000 0.431 414 A N 6.735 129.456 122.820 -0.165 0.000 2.312 414 A HA 0.973 5.294 4.320 0.003 0.000 0.326 414 A C -0.486 177.082 177.584 -0.027 0.000 1.172 414 A CA -0.521 51.479 52.037 -0.062 0.000 0.821 414 A CB 0.939 19.919 19.000 -0.035 0.000 1.166 414 A HN 0.802 nan 8.150 nan 0.000 0.493 415 M N 1.992 121.647 119.600 0.091 0.000 2.263 415 M HA 0.375 4.857 4.480 0.003 0.000 0.295 415 M C -1.774 174.638 176.300 0.187 0.000 1.028 415 M CA -0.191 55.216 55.300 0.178 0.000 0.921 415 M CB 2.372 35.135 32.600 0.272 0.000 1.601 415 M HN 0.696 nan 8.290 nan 0.000 0.440 416 D N 1.373 121.881 120.400 0.181 0.000 2.646 416 D HA 0.501 5.142 4.640 0.003 0.000 0.245 416 D C -1.225 175.194 176.300 0.198 0.000 1.099 416 D CA -0.520 53.564 54.000 0.140 0.000 0.849 416 D CB 2.005 42.926 40.800 0.202 0.000 1.448 416 D HN 0.372 nan 8.370 nan 0.000 0.489 417 E N 1.352 121.605 120.200 0.088 0.000 2.185 417 E HA 0.328 4.679 4.350 0.003 0.000 0.261 417 E C -1.785 174.850 176.600 0.058 0.000 0.879 417 E CA -0.704 55.786 56.400 0.150 0.000 0.756 417 E CB 0.550 30.336 29.700 0.143 0.000 1.152 417 E HN 0.311 nan 8.360 nan 0.000 0.416 418 Y N 3.396 123.765 120.300 0.116 0.000 2.328 418 Y HA 0.364 4.915 4.550 0.003 0.000 0.337 418 Y C -0.963 175.064 175.900 0.212 0.000 0.966 418 Y CA -0.772 57.401 58.100 0.122 0.000 1.136 418 Y CB 1.172 39.686 38.460 0.091 0.000 1.170 418 Y HN 0.481 nan 8.280 nan 0.000 0.470 419 Y N 3.134 123.529 120.300 0.159 0.000 2.686 419 Y HA 0.502 5.053 4.550 0.002 0.000 0.331 419 Y C -0.383 175.607 175.900 0.151 0.000 0.996 419 Y CA -1.066 57.114 58.100 0.132 0.000 1.293 419 Y CB 0.389 38.893 38.460 0.072 0.000 1.092 419 Y HN 0.560 nan 8.280 nan 0.000 0.524 420 S N 3.012 118.694 115.700 -0.030 0.000 2.730 420 S HA 0.496 4.967 4.470 0.003 0.000 0.284 420 S C -0.591 173.890 174.600 -0.199 0.000 1.153 420 S CA -1.038 57.121 58.200 -0.067 0.000 0.995 420 S CB 1.472 64.667 63.200 -0.008 0.000 1.058 420 S HN 0.598 nan 8.310 nan 0.000 0.552 421 E N 0.280 120.377 120.200 -0.171 0.000 2.195 421 E HA 0.552 4.904 4.350 0.003 0.000 0.271 421 E C -1.027 175.432 176.600 -0.235 0.000 0.923 421 E CA -0.466 55.771 56.400 -0.273 0.000 0.790 421 E CB 1.271 30.821 29.700 -0.249 0.000 1.155 421 E HN 0.356 nan 8.360 nan 0.000 0.402 422 L N 2.281 123.338 121.223 -0.276 0.000 2.286 422 L HA 0.508 4.849 4.340 0.003 0.000 0.265 422 L C 0.355 177.114 176.870 -0.185 0.000 1.012 422 L CA -1.337 53.392 54.840 -0.185 0.000 0.818 422 L CB 1.292 43.269 42.059 -0.137 0.000 1.337 422 L HN 0.546 nan 8.230 nan 0.000 0.438 423 M N 0.442 119.963 119.600 -0.131 0.000 2.252 423 M HA 0.209 4.691 4.480 0.003 0.000 0.321 423 M C 0.220 176.456 176.300 -0.107 0.000 1.070 423 M CA 0.108 55.341 55.300 -0.111 0.000 1.143 423 M CB 0.085 32.637 32.600 -0.080 0.000 1.498 423 M HN 0.494 nan 8.290 nan 0.000 0.445 424 L N 2.173 123.341 121.223 -0.092 0.000 3.678 424 L HA -0.304 4.038 4.340 0.003 0.000 0.425 424 L C 1.001 177.821 176.870 -0.084 0.000 1.240 424 L CA 0.778 55.573 54.840 -0.074 0.000 0.876 424 L CB -2.656 39.373 42.059 -0.050 0.000 1.766 424 L HN 1.337 nan 8.230 nan 0.000 0.917 425 G N -2.137 106.583 108.800 -0.134 0.000 2.241 425 G HA2 -0.207 3.755 3.960 0.003 0.000 0.244 425 G HA3 -0.207 3.755 3.960 0.003 0.000 0.244 425 G C 0.648 175.402 174.900 -0.242 0.000 0.998 425 G CA 0.051 45.062 45.100 -0.147 0.000 0.621 425 G HN 1.081 nan 8.290 nan 0.000 0.519 426 G N -0.746 107.925 108.800 -0.215 0.000 2.653 426 G HA2 0.579 4.541 3.960 0.003 0.000 0.265 426 G HA3 0.579 4.541 3.960 0.003 0.000 0.265 426 G C -0.315 174.320 174.900 -0.442 0.000 1.237 426 G CA 0.376 45.379 45.100 -0.161 0.000 0.946 426 G HN 0.733 nan 8.290 nan 0.000 0.522 427 H N -1.694 117.325 119.070 -0.084 0.000 2.990 427 H HA 0.508 5.066 4.556 0.002 0.000 0.343 427 H C -0.705 174.558 175.328 -0.108 0.000 1.270 427 H CA -0.784 55.143 56.048 -0.202 0.000 1.118 427 H CB 2.025 31.550 29.762 -0.394 0.000 1.861 427 H HN 0.513 nan 8.280 nan 0.000 0.544 428 N N 0.800 119.504 118.700 0.006 0.000 2.480 428 N HA 0.206 4.947 4.740 0.003 0.000 0.289 428 N C -1.527 174.075 175.510 0.152 0.000 1.073 428 N CA -0.719 52.373 53.050 0.070 0.000 0.885 428 N CB 1.505 40.011 38.487 0.032 0.000 1.421 428 N HN 0.600 nan 8.380 nan 0.000 0.503 429 R N 4.843 125.484 120.500 0.234 0.000 2.239 429 R HA 0.462 4.803 4.340 0.003 0.000 0.332 429 R C -0.678 175.747 176.300 0.209 0.000 0.988 429 R CA -0.401 55.883 56.100 0.306 0.000 0.859 429 R CB 0.229 30.719 30.300 0.317 0.000 1.148 429 R HN 0.562 nan 8.270 nan 0.000 0.482 430 I N 4.522 125.225 120.570 0.221 0.000 2.337 430 I HA 0.140 4.312 4.170 0.003 0.000 0.285 430 I C -0.201 176.053 176.117 0.228 0.000 1.041 430 I CA -0.457 60.945 61.300 0.170 0.000 1.199 430 I CB 1.534 39.588 38.000 0.089 0.000 1.370 430 I HN 0.587 nan 8.210 nan 0.000 0.470 431 S N 7.615 123.425 115.700 0.184 0.000 2.461 431 S HA 0.577 5.049 4.470 0.003 0.000 0.322 431 S C -0.435 174.271 174.600 0.177 0.000 1.063 431 S CA -0.746 57.572 58.200 0.197 0.000 1.120 431 S CB 1.306 64.600 63.200 0.156 0.000 0.968 431 S HN 0.598 nan 8.310 nan 0.000 0.467 432 I N 3.038 123.732 120.570 0.205 0.000 2.392 432 I HA 0.486 4.658 4.170 0.003 0.000 0.295 432 I C -0.571 175.669 176.117 0.206 0.000 0.985 432 I CA -0.499 60.907 61.300 0.175 0.000 1.221 432 I CB 1.178 39.261 38.000 0.139 0.000 1.366 432 I HN 0.848 nan 8.210 nan 0.000 0.467 433 H N 6.508 125.627 119.070 0.082 0.000 2.505 433 H HA 0.459 5.016 4.556 0.003 0.000 0.338 433 H C -1.913 173.447 175.328 0.053 0.000 1.057 433 H CA -0.664 55.427 56.048 0.072 0.000 1.202 433 H CB 1.639 31.439 29.762 0.062 0.000 1.466 433 H HN 0.834 nan 8.280 nan 0.000 0.499 434 N N 4.636 123.121 118.700 -0.358 0.000 2.519 434 N HA 0.245 4.987 4.740 0.003 0.000 0.291 434 N C -2.145 173.192 175.510 -0.288 0.000 1.107 434 N CA -0.620 52.285 53.050 -0.243 0.000 0.904 434 N CB 1.931 40.375 38.487 -0.071 0.000 1.500 434 N HN 0.332 nan 8.380 nan 0.000 0.510 435 V N 4.088 123.857 119.914 -0.240 0.000 2.628 435 V HA 0.920 5.042 4.120 0.003 0.000 0.306 435 V C -0.259 175.796 176.094 -0.065 0.000 1.045 435 V CA -0.127 62.078 62.300 -0.159 0.000 0.905 435 V CB 0.551 32.298 31.823 -0.128 0.000 0.997 435 V HN 1.204 nan 8.190 nan 0.000 0.436 436 C N 3.643 122.913 119.300 -0.049 0.000 3.233 436 C HA 0.612 5.074 4.460 0.003 0.000 0.358 436 C C -1.109 173.872 174.990 -0.015 0.000 1.461 436 C CA -0.676 58.333 59.018 -0.016 0.000 1.180 436 C CB 1.063 28.800 27.740 -0.004 0.000 1.604 436 C HN 0.904 nan 8.230 nan 0.000 0.437 437 E N 1.373 121.573 120.200 -0.001 0.000 2.028 437 E HA 0.294 4.646 4.350 0.003 0.000 0.266 437 E C -0.129 176.472 176.600 0.001 0.000 0.962 437 E CA -0.290 56.109 56.400 -0.002 0.000 0.784 437 E CB 1.008 30.709 29.700 0.002 0.000 1.114 437 E HN 0.507 nan 8.360 nan 0.000 0.414 438 D N 1.364 121.763 120.400 -0.002 0.000 2.355 438 D HA -0.301 4.341 4.640 0.003 0.000 0.192 438 D C 1.454 177.759 176.300 0.008 0.000 1.014 438 D CA 2.082 56.085 54.000 0.004 0.000 0.862 438 D CB -0.330 40.471 40.800 0.002 0.000 0.986 438 D HN 0.279 nan 8.370 nan 0.000 0.456 439 S N -0.282 115.417 115.700 -0.002 0.000 2.413 439 S HA -0.190 4.281 4.470 0.003 0.000 0.237 439 S C 1.759 176.360 174.600 0.002 0.000 1.044 439 S CA 0.696 58.892 58.200 -0.007 0.000 1.024 439 S CB -0.290 62.897 63.200 -0.021 0.000 0.829 439 S HN 0.125 nan 8.310 nan 0.000 0.475 440 L N 0.627 121.853 121.223 0.006 0.000 2.217 440 L HA 0.152 4.494 4.340 0.003 0.000 0.211 440 L C 1.956 178.851 176.870 0.042 0.000 1.107 440 L CA 1.286 56.136 54.840 0.016 0.000 0.783 440 L CB -0.738 41.329 42.059 0.013 0.000 0.919 440 L HN 0.329 nan 8.230 nan 0.000 0.442 441 L N -1.893 119.356 121.223 0.042 0.000 2.202 441 L HA 0.018 4.360 4.340 0.003 0.000 0.205 441 L C 2.452 179.361 176.870 0.066 0.000 1.083 441 L CA 0.818 55.694 54.840 0.061 0.000 0.790 441 L CB -0.504 41.585 42.059 0.051 0.000 0.942 441 L HN 0.184 nan 8.230 nan 0.000 0.452 442 A N -0.354 122.493 122.820 0.046 0.000 2.014 442 A HA -0.125 4.197 4.320 0.003 0.000 0.218 442 A C 2.271 179.875 177.584 0.034 0.000 1.163 442 A CA 1.875 53.937 52.037 0.042 0.000 0.652 442 A CB -0.633 18.382 19.000 0.025 0.000 0.808 442 A HN 0.349 nan 8.150 nan 0.000 0.449 443 T N 0.773 115.345 114.554 0.030 0.000 2.777 443 T HA -0.054 4.297 4.350 0.003 0.000 0.266 443 T C -0.302 174.424 174.700 0.044 0.000 1.040 443 T CA 1.471 63.587 62.100 0.027 0.000 1.141 443 T CB -0.975 67.908 68.868 0.024 0.000 0.868 443 T HN 0.493 nan 8.240 nan 0.000 0.444 444 P HA 0.056 nan 4.420 nan 0.000 0.219 444 P C 1.396 178.707 177.300 0.018 0.000 1.150 444 P CA 0.692 63.837 63.100 0.073 0.000 0.814 444 P CB -0.119 31.657 31.700 0.125 0.000 0.787 445 L N -0.415 120.838 121.223 0.051 0.000 2.083 445 L HA -0.112 4.230 4.340 0.003 0.000 0.209 445 L C 2.718 179.490 176.870 -0.163 0.000 1.083 445 L CA 1.609 56.468 54.840 0.030 0.000 0.752 445 L CB -1.273 40.890 42.059 0.174 0.000 0.899 445 L HN -0.117 nan 8.230 nan 0.000 0.433 446 I N -1.200 119.321 120.570 -0.081 0.000 2.315 446 I HA -0.290 3.882 4.170 0.003 0.000 0.248 446 I C 2.301 178.345 176.117 -0.122 0.000 1.117 446 I CA 1.151 62.389 61.300 -0.104 0.000 1.404 446 I CB -0.215 37.756 38.000 -0.050 0.000 1.071 446 I HN 0.177 nan 8.210 nan 0.000 0.419 447 I N 0.609 121.140 120.570 -0.065 0.000 2.286 447 I HA -0.289 3.883 4.170 0.003 0.000 0.248 447 I C 2.078 178.114 176.117 -0.134 0.000 1.115 447 I CA 1.250 62.553 61.300 0.006 0.000 1.392 447 I CB -0.449 37.514 38.000 -0.061 0.000 1.065 447 I HN 0.231 nan 8.210 nan 0.000 0.418 448 D N 1.023 121.224 120.400 -0.332 0.000 2.084 448 D HA -0.146 4.495 4.640 0.003 0.000 0.194 448 D C 2.358 178.153 176.300 -0.841 0.000 0.990 448 D CA 1.287 54.917 54.000 -0.617 0.000 0.826 448 D CB -0.421 39.865 40.800 -0.855 0.000 0.971 448 D HN 0.227 nan 8.370 nan 0.000 0.453 449 L N 0.458 121.131 121.223 -0.916 0.000 1.997 449 L HA -0.234 4.107 4.340 0.003 0.000 0.216 449 L C 2.668 179.328 176.870 -0.349 0.000 1.074 449 L CA 1.036 55.495 54.840 -0.636 0.000 0.763 449 L CB -0.603 41.247 42.059 -0.349 0.000 0.890 449 L HN 0.075 nan 8.230 nan 0.000 0.434 450 L N -1.104 119.960 121.223 -0.265 0.000 2.042 450 L HA -0.213 4.128 4.340 0.003 0.000 0.210 450 L C 2.502 179.297 176.870 -0.125 0.000 1.076 450 L CA 1.033 55.739 54.840 -0.224 0.000 0.749 450 L CB -0.768 41.084 42.059 -0.346 0.000 0.893 450 L HN 0.104 nan 8.230 nan 0.000 0.432 451 V N -0.997 118.897 119.914 -0.033 0.000 2.307 451 V HA -0.280 3.841 4.120 0.003 0.000 0.245 451 V C 2.435 178.542 176.094 0.022 0.000 1.045 451 V CA 1.684 64.014 62.300 0.049 0.000 1.024 451 V CB -0.445 31.373 31.823 -0.009 0.000 0.651 451 V HN 0.321 nan 8.190 nan 0.000 0.449 452 M N 0.981 120.532 119.600 -0.083 0.000 2.099 452 M HA -0.131 4.350 4.480 0.003 0.000 0.262 452 M C 2.453 178.797 176.300 0.074 0.000 1.067 452 M CA 2.517 57.833 55.300 0.027 0.000 1.124 452 M CB -0.961 31.609 32.600 -0.050 0.000 1.353 452 M HN 0.578 nan 8.290 nan 0.000 0.410 453 T N -1.664 112.866 114.554 -0.041 0.000 2.821 453 T HA -0.157 4.195 4.350 0.003 0.000 0.267 453 T C 1.847 176.489 174.700 -0.096 0.000 1.046 453 T CA 1.569 63.617 62.100 -0.088 0.000 1.139 453 T CB -0.484 68.321 68.868 -0.105 0.000 0.871 453 T HN 0.439 nan 8.240 nan 0.000 0.454 454 E N 0.110 120.288 120.200 -0.037 0.000 2.118 454 E HA -0.139 4.213 4.350 0.003 0.000 0.195 454 E C 1.839 178.460 176.600 0.034 0.000 0.992 454 E CA 1.111 57.503 56.400 -0.013 0.000 0.804 454 E CB -0.555 29.156 29.700 0.019 0.000 0.741 454 E HN 0.634 nan 8.360 nan 0.000 0.458 455 F N 1.096 121.028 119.950 -0.030 0.000 2.075 455 F HA -0.220 4.308 4.527 0.003 0.000 0.297 455 F C 2.636 178.458 175.800 0.038 0.000 1.113 455 F CA 1.745 59.753 58.000 0.012 0.000 1.218 455 F CB -0.807 38.217 39.000 0.040 0.000 0.984 455 F HN 0.101 nan 8.300 nan 0.000 0.472 456 C N 0.449 119.781 119.300 0.054 0.000 2.403 456 C HA -0.245 4.217 4.460 0.003 0.000 0.277 456 C C 2.924 177.862 174.990 -0.086 0.000 1.248 456 C CA 1.955 61.002 59.018 0.049 0.000 1.762 456 C CB -1.818 25.876 27.740 -0.078 0.000 2.014 456 C HN 0.733 nan 8.230 nan 0.000 0.486 457 T N -1.193 113.193 114.554 -0.281 0.000 2.946 457 T HA -0.182 4.170 4.350 0.003 0.000 0.271 457 T C 1.569 176.240 174.700 -0.048 0.000 1.104 457 T CA 1.289 63.266 62.100 -0.205 0.000 1.114 457 T CB -0.456 68.344 68.868 -0.114 0.000 0.867 457 T HN 0.640 nan 8.240 nan 0.000 0.513 458 R N 0.185 120.599 120.500 -0.144 0.000 2.362 458 R HA 0.296 4.638 4.340 0.003 0.000 0.227 458 R C -0.380 175.807 176.300 -0.187 0.000 0.905 458 R CA -0.118 55.884 56.100 -0.163 0.000 1.067 458 R CB 0.724 30.895 30.300 -0.215 0.000 1.078 458 R HN 0.321 nan 8.270 nan 0.000 0.516 459 V N 1.971 121.798 119.914 -0.146 0.000 2.350 459 V HA 0.237 4.359 4.120 0.003 0.000 0.276 459 V C 0.062 176.116 176.094 -0.066 0.000 1.028 459 V CA -0.658 61.594 62.300 -0.079 0.000 0.860 459 V CB 1.274 33.150 31.823 0.088 0.000 0.990 459 V HN 0.147 nan 8.190 nan 0.000 0.453 460 S N 4.553 120.233 115.700 -0.033 0.000 2.536 460 S HA 0.889 5.361 4.470 0.003 0.000 0.298 460 S C -0.852 173.839 174.600 0.153 0.000 1.083 460 S CA -0.763 57.412 58.200 -0.043 0.000 0.995 460 S CB 1.891 65.008 63.200 -0.139 0.000 1.058 460 S HN 0.745 nan 8.310 nan 0.000 0.488 461 Y N -0.591 119.744 120.300 0.058 0.000 2.805 461 Y HA 0.848 5.399 4.550 0.003 0.000 0.321 461 Y C -0.576 175.333 175.900 0.016 0.000 1.203 461 Y CA -1.293 56.744 58.100 -0.105 0.000 1.165 461 Y CB 1.243 39.303 38.460 -0.667 0.000 1.371 461 Y HN 0.814 nan 8.280 nan 0.000 0.564 462 K N 1.561 121.978 120.400 0.028 0.000 2.592 462 K HA 0.206 4.527 4.320 0.003 0.000 0.265 462 K C -1.948 174.677 176.600 0.041 0.000 1.006 462 K CA -0.527 55.665 56.287 -0.158 0.000 0.907 462 K CB 1.453 33.534 32.500 -0.699 0.000 1.309 462 K HN 0.888 nan 8.250 nan 0.000 0.452 463 K N 2.360 122.821 120.400 0.102 0.000 2.451 463 K HA 0.169 4.490 4.320 0.003 0.000 0.280 463 K C -0.239 176.268 176.600 -0.155 0.000 1.020 463 K CA -0.149 56.098 56.287 -0.068 0.000 1.008 463 K CB 1.059 33.548 32.500 -0.019 0.000 0.917 463 K HN 0.239 nan 8.250 nan 0.000 0.478 464 V N 2.647 122.429 119.914 -0.220 0.000 2.715 464 V HA 0.121 4.243 4.120 0.003 0.000 0.310 464 V C -0.300 175.714 176.094 -0.134 0.000 1.054 464 V CA -0.854 61.355 62.300 -0.151 0.000 0.928 464 V CB 1.957 33.712 31.823 -0.113 0.000 1.007 464 V HN 0.744 nan 8.190 nan 0.000 0.437 465 D N 5.022 125.365 120.400 -0.095 0.000 2.232 465 D HA 0.317 4.959 4.640 0.003 0.000 0.242 465 D C -1.406 174.859 176.300 -0.059 0.000 1.093 465 D CA -1.735 52.221 54.000 -0.074 0.000 0.845 465 D CB 2.486 43.251 40.800 -0.059 0.000 1.124 465 D HN 0.269 nan 8.370 nan 0.000 0.467 466 P HA -0.138 nan 4.420 nan 0.000 0.218 466 P C 1.348 178.630 177.300 -0.030 0.000 1.149 466 P CA 0.981 64.057 63.100 -0.041 0.000 0.817 466 P CB 0.340 32.016 31.700 -0.040 0.000 0.785 467 V N -2.278 117.618 119.914 -0.030 0.000 2.521 467 V HA 0.175 4.297 4.120 0.003 0.000 0.239 467 V C 1.437 177.517 176.094 -0.023 0.000 1.053 467 V CA 0.415 62.701 62.300 -0.023 0.000 1.073 467 V CB -1.414 30.397 31.823 -0.021 0.000 0.746 467 V HN -0.130 nan 8.190 nan 0.000 0.476 468 K N 2.581 122.964 120.400 -0.028 0.000 2.315 468 K HA 0.118 4.440 4.320 0.003 0.000 0.291 468 K C 0.309 176.890 176.600 -0.033 0.000 1.074 468 K CA -0.107 56.163 56.287 -0.029 0.000 0.936 468 K CB 0.124 32.604 32.500 -0.032 0.000 1.049 468 K HN 0.652 nan 8.250 nan 0.000 0.471 469 E N 4.636 124.820 120.200 -0.025 0.000 2.415 469 E HA -0.153 4.198 4.350 0.003 0.000 0.263 469 E C -0.755 175.825 176.600 -0.032 0.000 0.995 469 E CA 0.250 56.635 56.400 -0.025 0.000 0.915 469 E CB 0.390 30.082 29.700 -0.014 0.000 0.951 469 E HN 0.786 nan 8.360 nan 0.000 0.449 470 D N 2.849 123.224 120.400 -0.042 0.000 3.620 470 D HA -0.205 4.437 4.640 0.003 0.000 0.237 470 D C -1.496 174.763 176.300 -0.069 0.000 1.111 470 D CA 0.756 54.721 54.000 -0.058 0.000 1.070 470 D CB -0.680 40.097 40.800 -0.038 0.000 0.891 470 D HN 0.499 nan 8.370 nan 0.000 0.412 471 A N 2.788 125.555 122.820 -0.089 0.000 3.218 471 A HA 0.684 5.006 4.320 0.003 0.000 0.321 471 A C 0.664 178.182 177.584 -0.110 0.000 1.012 471 A CA 0.620 52.607 52.037 -0.084 0.000 0.948 471 A CB 0.813 19.771 19.000 -0.070 0.000 1.050 471 A HN 0.985 nan 8.150 nan 0.000 0.492 472 G N 0.511 109.230 108.800 -0.135 0.000 2.358 472 G HA2 0.457 4.419 3.960 0.003 0.000 0.303 472 G HA3 0.457 4.419 3.960 0.003 0.000 0.303 472 G C -1.237 173.518 174.900 -0.241 0.000 1.537 472 G CA -0.555 44.445 45.100 -0.167 0.000 0.928 472 G HN 0.851 nan 8.290 nan 0.000 0.656 473 K N -0.445 119.832 120.400 -0.204 0.000 2.166 473 K HA 0.872 5.193 4.320 0.003 0.000 0.245 473 K C -0.572 175.880 176.600 -0.247 0.000 0.967 473 K CA -0.947 55.232 56.287 -0.180 0.000 0.863 473 K CB 1.019 33.488 32.500 -0.052 0.000 1.107 473 K HN 0.272 nan 8.250 nan 0.000 0.436 474 F N 1.019 120.894 119.950 -0.124 0.000 2.450 474 F HA 0.233 4.762 4.527 0.003 0.000 0.339 474 F C 0.870 176.504 175.800 -0.276 0.000 1.146 474 F CA 0.259 58.134 58.000 -0.210 0.000 1.267 474 F CB 0.592 39.486 39.000 -0.176 0.000 1.178 474 F HN 0.558 nan 8.300 nan 0.000 0.585 475 E N 0.284 120.299 120.200 -0.309 0.000 2.447 475 E HA 0.434 4.786 4.350 0.003 0.000 0.251 475 E C -1.215 175.112 176.600 -0.455 0.000 0.910 475 E CA -1.222 54.938 56.400 -0.401 0.000 0.841 475 E CB 1.679 31.069 29.700 -0.517 0.000 1.403 475 E HN 0.567 nan 8.360 nan 0.000 0.400 476 N N -0.500 118.061 118.700 -0.231 0.000 2.381 476 N HA 0.360 5.102 4.740 0.003 0.000 0.294 476 N C -1.202 174.490 175.510 0.304 0.000 1.216 476 N CA -0.737 52.322 53.050 0.015 0.000 0.803 476 N CB 1.024 39.576 38.487 0.108 0.000 1.372 476 N HN 0.144 nan 8.380 nan 0.000 0.500 477 F N 1.430 121.708 119.950 0.547 0.000 2.629 477 F HA -0.066 4.463 4.527 0.003 0.000 0.369 477 F C 0.651 176.659 175.800 0.346 0.000 1.125 477 F CA 0.100 58.406 58.000 0.510 0.000 1.330 477 F CB -0.041 39.240 39.000 0.469 0.000 1.071 477 F HN 0.369 nan 8.300 nan 0.000 0.595 478 Y N 6.275 126.807 120.300 0.386 0.000 2.729 478 Y HA 0.012 4.564 4.550 0.003 0.000 0.331 478 Y C -1.431 174.556 175.900 0.144 0.000 1.208 478 Y CA -1.463 56.738 58.100 0.170 0.000 1.521 478 Y CB 0.337 38.833 38.460 0.059 0.000 1.233 478 Y HN 0.487 nan 8.280 nan 0.000 0.539 479 P HA -0.323 nan 4.420 nan 0.000 0.228 479 P C -0.172 176.903 177.300 -0.375 0.000 1.153 479 P CA 1.833 64.626 63.100 -0.512 0.000 0.897 479 P CB -0.125 31.240 31.700 -0.559 0.000 0.782 480 V N 0.571 120.108 119.914 -0.628 0.000 2.223 480 V HA 0.015 4.137 4.120 0.003 0.000 0.249 480 V C 0.825 176.841 176.094 -0.130 0.000 1.233 480 V CA -0.182 61.923 62.300 -0.325 0.000 1.131 480 V CB -0.799 30.860 31.823 -0.274 0.000 1.298 480 V HN 0.055 nan 8.190 nan 0.000 0.498 481 L N 4.965 126.176 121.223 -0.020 0.000 2.737 481 L HA -0.011 4.331 4.340 0.003 0.000 0.288 481 L C 1.849 178.680 176.870 -0.065 0.000 1.185 481 L CA 0.192 55.017 54.840 -0.026 0.000 1.127 481 L CB -0.226 41.841 42.059 0.013 0.000 1.432 481 L HN 0.779 nan 8.230 nan 0.000 0.449 482 T N -2.712 111.751 114.554 -0.151 0.000 3.160 482 T HA -0.059 4.293 4.350 0.003 0.000 0.257 482 T C 1.271 175.875 174.700 -0.160 0.000 1.147 482 T CA 0.265 62.273 62.100 -0.153 0.000 1.064 482 T CB -0.274 68.470 68.868 -0.207 0.000 0.949 482 T HN 0.376 nan 8.240 nan 0.000 0.526 483 F N 0.500 120.350 119.950 -0.166 0.000 2.699 483 F HA 0.209 4.737 4.527 0.002 0.000 0.298 483 F C 1.284 177.127 175.800 0.071 0.000 1.154 483 F CA -0.025 57.892 58.000 -0.138 0.000 1.457 483 F CB 0.073 38.885 39.000 -0.313 0.000 1.106 483 F HN 0.195 nan 8.300 nan 0.000 0.585 484 L N -1.457 119.945 121.223 0.298 0.000 2.607 484 L HA 0.084 4.426 4.340 0.003 0.000 0.228 484 L C 2.026 179.132 176.870 0.395 0.000 1.123 484 L CA 0.648 55.790 54.840 0.504 0.000 0.890 484 L CB -0.986 41.293 42.059 0.366 0.000 1.103 484 L HN -0.147 nan 8.230 nan 0.000 0.468 485 S N -0.874 114.929 115.700 0.173 0.000 2.465 485 S HA -0.258 4.214 4.470 0.003 0.000 0.241 485 S C 1.853 176.469 174.600 0.027 0.000 1.000 485 S CA 0.976 59.232 58.200 0.093 0.000 0.964 485 S CB -0.519 62.697 63.200 0.027 0.000 0.763 485 S HN 0.559 nan 8.310 nan 0.000 0.512 486 Y N 0.789 120.972 120.300 -0.195 0.000 2.256 486 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 486 Y C 1.363 177.032 175.900 -0.385 0.000 1.155 486 Y CA 1.424 59.247 58.100 -0.462 0.000 1.203 486 Y CB -0.060 37.809 38.460 -0.984 0.000 0.980 486 Y HN 0.358 nan 8.280 nan 0.000 0.530 487 W N 0.713 122.041 121.300 0.046 0.000 3.223 487 W HA 0.370 5.031 4.660 0.003 0.000 0.389 487 W C -1.075 175.435 176.519 -0.014 0.000 1.118 487 W CA -0.134 57.204 57.345 -0.011 0.000 1.902 487 W CB -0.185 29.331 29.460 0.093 0.000 1.094 487 W HN -0.072 nan 8.180 nan 0.000 0.666 488 L N 0.314 121.625 121.223 0.147 0.000 2.410 488 L HA 0.287 4.628 4.340 0.003 0.000 0.270 488 L C 1.341 178.246 176.870 0.059 0.000 0.983 488 L CA -0.597 54.316 54.840 0.120 0.000 0.822 488 L CB 2.623 44.770 42.059 0.147 0.000 1.285 488 L HN -0.297 nan 8.230 nan 0.000 0.409 489 K N 1.954 122.392 120.400 0.064 0.000 2.002 489 K HA 0.026 4.348 4.320 0.003 0.000 0.209 489 K C 0.683 177.317 176.600 0.057 0.000 1.048 489 K CA 1.487 57.804 56.287 0.050 0.000 0.930 489 K CB 0.055 32.590 32.500 0.059 0.000 0.714 489 K HN 0.627 nan 8.250 nan 0.000 0.438 490 A N 2.575 125.442 122.820 0.079 0.000 2.838 490 A HA 0.319 4.641 4.320 0.003 0.000 0.337 490 A C -2.561 175.072 177.584 0.081 0.000 1.383 490 A CA -1.653 50.432 52.037 0.081 0.000 0.985 490 A CB 0.206 19.267 19.000 0.102 0.000 1.157 490 A HN -0.033 nan 8.150 nan 0.000 0.497 491 P HA 0.023 nan 4.420 nan 0.000 0.260 491 P C -0.270 177.060 177.300 0.049 0.000 1.185 491 P CA 0.155 63.286 63.100 0.051 0.000 0.763 491 P CB 0.419 32.141 31.700 0.036 0.000 0.776 492 L N 5.909 127.152 121.223 0.033 0.000 2.334 492 L HA 0.249 4.590 4.340 0.003 0.000 0.286 492 L C 0.244 177.111 176.870 -0.005 0.000 1.108 492 L CA 0.369 55.218 54.840 0.015 0.000 0.875 492 L CB -0.613 41.419 42.059 -0.045 0.000 1.246 492 L HN 0.337 nan 8.230 nan 0.000 0.439 493 T N 2.036 116.609 114.554 0.032 0.000 2.943 493 T HA 0.523 4.875 4.350 0.003 0.000 0.284 493 T C 0.171 174.917 174.700 0.076 0.000 1.015 493 T CA -1.073 61.044 62.100 0.029 0.000 1.042 493 T CB 1.020 69.912 68.868 0.039 0.000 1.055 493 T HN 0.679 nan 8.240 nan 0.000 0.500 494 R N 0.978 121.520 120.500 0.070 0.000 2.590 494 R HA 0.284 4.626 4.340 0.003 0.000 0.274 494 R C -2.333 174.075 176.300 0.180 0.000 1.061 494 R CA -1.391 54.786 56.100 0.128 0.000 1.081 494 R CB -0.722 29.551 30.300 -0.044 0.000 0.984 494 R HN 0.407 nan 8.270 nan 0.000 0.448 495 P HA -0.139 nan 4.420 nan 0.000 0.263 495 P C 0.620 178.024 177.300 0.174 0.000 1.168 495 P CA 1.432 64.618 63.100 0.144 0.000 0.759 495 P CB 0.588 32.346 31.700 0.098 0.000 0.782 496 G N 2.217 111.058 108.800 0.069 0.000 2.399 496 G HA2 -0.238 3.723 3.960 0.003 0.000 0.216 496 G HA3 -0.238 3.723 3.960 0.003 0.000 0.216 496 G C -0.066 174.668 174.900 -0.278 0.000 1.096 496 G CA -0.352 44.682 45.100 -0.110 0.000 0.650 496 G HN 0.439 nan 8.290 nan 0.000 0.512 497 F N 2.618 122.469 119.950 -0.165 0.000 2.380 497 F HA 0.689 5.217 4.527 0.003 0.000 0.325 497 F C 1.082 176.787 175.800 -0.158 0.000 1.136 497 F CA -0.506 57.373 58.000 -0.201 0.000 1.171 497 F CB 0.608 39.552 39.000 -0.093 0.000 1.230 497 F HN 0.074 nan 8.300 nan 0.000 0.554 498 H N 1.123 120.304 119.070 0.185 0.000 2.479 498 H HA 0.317 4.874 4.556 0.003 0.000 0.335 498 H C -2.196 173.192 175.328 0.098 0.000 1.142 498 H CA -2.299 53.812 56.048 0.105 0.000 1.234 498 H CB 1.017 30.816 29.762 0.062 0.000 1.503 498 H HN 0.280 nan 8.280 nan 0.000 0.510 499 P HA 0.103 nan 4.420 nan 0.000 0.287 499 P C -0.183 177.168 177.300 0.085 0.000 1.307 499 P CA -0.342 62.825 63.100 0.111 0.000 0.777 499 P CB 1.278 33.029 31.700 0.085 0.000 0.883 500 V N 4.260 124.215 119.914 0.068 0.000 2.509 500 V HA 0.187 4.308 4.120 0.003 0.000 0.284 500 V C 0.652 176.764 176.094 0.031 0.000 1.047 500 V CA -0.078 62.253 62.300 0.052 0.000 0.952 500 V CB 0.693 32.547 31.823 0.051 0.000 0.988 500 V HN 0.435 nan 8.190 nan 0.000 0.469 501 N N 3.877 122.592 118.700 0.026 0.000 2.197 501 N HA 0.255 4.997 4.740 0.003 0.000 0.201 501 N C 0.845 176.361 175.510 0.010 0.000 1.148 501 N CA 0.464 53.522 53.050 0.013 0.000 0.883 501 N CB 0.533 39.029 38.487 0.015 0.000 1.012 501 N HN 0.818 nan 8.380 nan 0.000 0.507 502 G N 1.145 109.960 108.800 0.025 0.000 2.138 502 G HA2 -0.050 3.911 3.960 0.003 0.000 0.263 502 G HA3 -0.050 3.911 3.960 0.003 0.000 0.263 502 G C 1.040 175.958 174.900 0.031 0.000 1.103 502 G CA -0.104 45.016 45.100 0.032 0.000 1.014 502 G HN 0.169 nan 8.290 nan 0.000 0.418 503 L N 3.196 124.432 121.223 0.021 0.000 1.994 503 L HA -0.135 4.207 4.340 0.003 0.000 0.208 503 L C 2.526 179.469 176.870 0.120 0.000 1.071 503 L CA 1.844 56.701 54.840 0.027 0.000 0.745 503 L CB -0.367 41.678 42.059 -0.023 0.000 0.892 503 L HN 0.598 nan 8.230 nan 0.000 0.431 504 N N -0.087 118.668 118.700 0.091 0.000 2.104 504 N HA -0.232 4.510 4.740 0.003 0.000 0.190 504 N C 1.745 177.298 175.510 0.071 0.000 1.024 504 N CA 1.727 54.828 53.050 0.083 0.000 0.853 504 N CB -0.244 38.282 38.487 0.064 0.000 1.008 504 N HN 0.470 nan 8.380 nan 0.000 0.424 505 K N 1.192 121.630 120.400 0.064 0.000 2.057 505 K HA -0.089 4.233 4.320 0.003 0.000 0.207 505 K C 2.187 178.824 176.600 0.061 0.000 1.049 505 K CA 1.002 57.323 56.287 0.057 0.000 0.931 505 K CB -0.100 32.430 32.500 0.050 0.000 0.714 505 K HN 0.295 nan 8.250 nan 0.000 0.440 506 Q N 0.251 120.096 119.800 0.075 0.000 2.124 506 Q HA -0.157 4.184 4.340 0.003 0.000 0.202 506 Q C 2.234 178.273 176.000 0.066 0.000 0.977 506 Q CA 1.232 57.084 55.803 0.082 0.000 0.850 506 Q CB -0.077 28.726 28.738 0.108 0.000 0.901 506 Q HN 0.250 nan 8.270 nan 0.000 0.429 507 R N 0.137 120.665 120.500 0.047 0.000 2.062 507 R HA -0.089 4.253 4.340 0.003 0.000 0.229 507 R C 2.188 178.470 176.300 -0.031 0.000 1.128 507 R CA 1.606 57.632 56.100 -0.123 0.000 0.960 507 R CB -0.113 30.075 30.300 -0.187 0.000 0.855 507 R HN 0.144 nan 8.270 nan 0.000 0.432 508 T N 0.956 115.518 114.554 0.013 0.000 2.597 508 T HA -0.276 4.075 4.350 0.003 0.000 0.267 508 T C 1.827 176.560 174.700 0.056 0.000 1.053 508 T CA 1.875 63.991 62.100 0.028 0.000 1.165 508 T CB -0.544 68.350 68.868 0.042 0.000 0.863 508 T HN 0.493 nan 8.240 nan 0.000 0.427 509 A N 0.987 123.866 122.820 0.098 0.000 1.917 509 A HA -0.103 4.219 4.320 0.003 0.000 0.219 509 A C 2.369 180.105 177.584 0.253 0.000 1.182 509 A CA 1.602 53.755 52.037 0.194 0.000 0.633 509 A CB -0.991 18.118 19.000 0.182 0.000 0.819 509 A HN 0.508 nan 8.150 nan 0.000 0.448 510 L N -1.030 120.295 121.223 0.171 0.000 2.017 510 L HA -0.234 4.107 4.340 0.003 0.000 0.208 510 L C 2.742 179.587 176.870 -0.041 0.000 1.073 510 L CA 2.014 56.919 54.840 0.107 0.000 0.745 510 L CB -0.512 41.615 42.059 0.113 0.000 0.894 510 L HN 0.646 nan 8.230 nan 0.000 0.432 511 E N 0.622 120.773 120.200 -0.082 0.000 2.031 511 E HA -0.253 4.098 4.350 0.003 0.000 0.193 511 E C 1.850 178.360 176.600 -0.150 0.000 0.994 511 E CA 1.896 58.184 56.400 -0.187 0.000 0.800 511 E CB -0.089 29.540 29.700 -0.119 0.000 0.752 511 E HN 0.539 nan 8.360 nan 0.000 0.447 512 N N -0.447 118.225 118.700 -0.047 0.000 2.223 512 N HA -0.155 4.587 4.740 0.003 0.000 0.185 512 N C 1.750 177.214 175.510 -0.078 0.000 1.016 512 N CA 0.972 53.999 53.050 -0.037 0.000 0.863 512 N CB -0.247 38.267 38.487 0.044 0.000 0.983 512 N HN 0.198 nan 8.380 nan 0.000 0.429 513 F N 1.650 121.474 119.950 -0.210 0.000 2.095 513 F HA -0.158 4.370 4.527 0.002 0.000 0.298 513 F C 1.872 177.461 175.800 -0.353 0.000 1.104 513 F CA 1.081 58.878 58.000 -0.339 0.000 1.232 513 F CB -0.014 38.683 39.000 -0.505 0.000 0.987 513 F HN -0.041 nan 8.300 nan 0.000 0.475 514 L N 0.171 121.094 121.223 -0.500 0.000 2.093 514 L HA -0.185 4.157 4.340 0.003 0.000 0.208 514 L C 2.603 179.223 176.870 -0.418 0.000 1.085 514 L CA 1.215 55.716 54.840 -0.565 0.000 0.755 514 L CB -0.647 41.069 42.059 -0.572 0.000 0.904 514 L HN 0.086 nan 8.230 nan 0.000 0.435 515 R N 0.237 120.548 120.500 -0.315 0.000 2.075 515 R HA -0.192 4.150 4.340 0.003 0.000 0.230 515 R C 2.324 178.492 176.300 -0.220 0.000 1.140 515 R CA 1.624 57.593 56.100 -0.219 0.000 0.928 515 R CB -1.054 29.155 30.300 -0.151 0.000 0.834 515 R HN 0.289 nan 8.270 nan 0.000 0.429 516 L N 1.495 122.561 121.223 -0.262 0.000 2.113 516 L HA -0.265 4.076 4.340 0.003 0.000 0.221 516 L C 2.008 178.700 176.870 -0.297 0.000 1.084 516 L CA 1.727 56.371 54.840 -0.327 0.000 0.787 516 L CB -0.303 41.393 42.059 -0.605 0.000 0.893 516 L HN 0.259 nan 8.230 nan 0.000 0.440 517 L N 0.009 120.988 121.223 -0.408 0.000 2.376 517 L HA -0.091 4.251 4.340 0.003 0.000 0.219 517 L C 2.137 178.905 176.870 -0.171 0.000 1.133 517 L CA 0.800 55.441 54.840 -0.330 0.000 0.816 517 L CB -0.188 41.586 42.059 -0.475 0.000 0.933 517 L HN 0.500 nan 8.230 nan 0.000 0.449 518 I N -4.430 116.055 120.570 -0.142 0.000 3.941 518 I HA 0.465 4.636 4.170 0.003 0.000 0.335 518 I C 1.155 177.262 176.117 -0.018 0.000 1.402 518 I CA 0.413 61.675 61.300 -0.063 0.000 1.112 518 I CB 0.202 38.162 38.000 -0.067 0.000 1.043 518 I HN 0.137 nan 8.210 nan 0.000 0.395 519 G N 1.904 110.698 108.800 -0.010 0.000 2.176 519 G HA2 -0.186 3.775 3.960 0.003 0.000 0.232 519 G HA3 -0.186 3.775 3.960 0.003 0.000 0.232 519 G C -0.045 174.880 174.900 0.042 0.000 0.986 519 G CA -0.084 45.041 45.100 0.042 0.000 0.643 519 G HN 0.354 nan 8.290 nan 0.000 0.522 520 L N 2.074 123.299 121.223 0.003 0.000 2.343 520 L HA 0.515 4.857 4.340 0.003 0.000 0.275 520 L C -1.058 175.835 176.870 0.039 0.000 1.056 520 L CA -2.191 52.652 54.840 0.005 0.000 0.804 520 L CB 1.190 43.225 42.059 -0.040 0.000 1.203 520 L HN -0.004 nan 8.230 nan 0.000 0.440 521 P HA 0.092 nan 4.420 nan 0.000 0.289 521 P C -0.479 176.860 177.300 0.065 0.000 1.299 521 P CA -0.474 62.688 63.100 0.103 0.000 0.766 521 P CB 0.750 32.494 31.700 0.074 0.000 1.226 522 S N -0.664 115.090 115.700 0.091 0.000 2.600 522 S HA 0.076 4.548 4.470 0.003 0.000 0.265 522 S C 0.370 174.977 174.600 0.012 0.000 1.325 522 S CA -0.460 57.774 58.200 0.057 0.000 1.002 522 S CB -0.114 63.140 63.200 0.090 0.000 0.921 522 S HN 0.323 nan 8.310 nan 0.000 0.554 523 Q N 1.965 121.762 119.800 -0.006 0.000 2.293 523 Q HA 0.154 4.496 4.340 0.003 0.000 0.263 523 Q C 0.511 176.492 176.000 -0.033 0.000 1.002 523 Q CA 0.024 55.809 55.803 -0.030 0.000 0.910 523 Q CB 0.999 29.718 28.738 -0.031 0.000 1.185 523 Q HN 0.956 nan 8.270 nan 0.000 0.401 524 N N 1.117 119.780 118.700 -0.062 0.000 2.388 524 N HA -0.078 4.663 4.740 0.003 0.000 0.176 524 N C -0.368 175.077 175.510 -0.108 0.000 1.062 524 N CA 0.080 53.077 53.050 -0.088 0.000 0.895 524 N CB 0.409 38.817 38.487 -0.131 0.000 1.018 524 N HN 0.311 nan 8.380 nan 0.000 0.456 525 E N -0.433 119.707 120.200 -0.099 0.000 2.360 525 E HA -0.191 4.161 4.350 0.003 0.000 0.238 525 E C 0.198 176.725 176.600 -0.123 0.000 1.186 525 E CA 0.373 56.722 56.400 -0.086 0.000 0.719 525 E CB -1.690 27.983 29.700 -0.045 0.000 1.236 525 E HN 0.567 nan 8.360 nan 0.000 0.386 526 L N -0.829 120.261 121.223 -0.222 0.000 2.316 526 L HA 0.145 4.487 4.340 0.003 0.000 0.207 526 L C 0.937 177.687 176.870 -0.200 0.000 1.070 526 L CA 0.144 54.773 54.840 -0.352 0.000 0.820 526 L CB 0.090 41.607 42.059 -0.904 0.000 0.992 526 L HN 0.090 nan 8.230 nan 0.000 0.466 527 R N -0.498 119.917 120.500 -0.141 0.000 3.205 527 R HA -0.219 4.123 4.340 0.003 0.000 0.249 527 R C 0.237 176.623 176.300 0.144 0.000 0.937 527 R CA -0.010 56.088 56.100 -0.004 0.000 0.641 527 R CB -2.044 28.265 30.300 0.015 0.000 1.114 527 R HN 0.109 nan 8.270 nan 0.000 0.451 528 F N 1.330 121.280 119.950 -0.000 0.000 2.699 528 F HA -0.066 4.462 4.527 0.002 0.000 0.298 528 F C 2.134 177.934 175.800 0.000 0.000 1.154 528 F CA 1.222 59.223 58.000 0.001 0.000 1.457 528 F CB 0.003 39.004 39.000 0.001 0.000 1.106 528 F HN 0.300 nan 8.300 nan 0.000 0.585 529 E N 0.196 120.505 120.200 0.181 0.000 2.370 529 E HA -0.016 4.336 4.350 0.003 0.000 0.194 529 E C 0.974 177.616 176.600 0.070 0.000 1.057 529 E CA 0.230 56.688 56.400 0.097 0.000 1.011 529 E CB -0.103 29.637 29.700 0.068 0.000 1.132 529 E HN 0.548 nan 8.360 nan 0.000 0.450 530 E N 0.770 121.021 120.200 0.086 0.000 2.701 530 E HA 0.047 4.399 4.350 0.003 0.000 0.201 530 E C 1.355 177.993 176.600 0.063 0.000 0.961 530 E CA -0.193 56.244 56.400 0.061 0.000 1.659 530 E CB 0.267 30.002 29.700 0.057 0.000 1.970 530 E HN 0.023 nan 8.360 nan 0.000 1.021 531 R N 0.287 120.849 120.500 0.102 0.000 2.100 531 R HA 0.167 4.509 4.340 0.003 0.000 0.220 531 R C 0.258 176.568 176.300 0.017 0.000 1.091 531 R CA 0.465 56.618 56.100 0.089 0.000 0.986 531 R CB 0.206 30.621 30.300 0.191 0.000 0.888 531 R HN 0.042 nan 8.270 nan 0.000 0.444 532 L N 3.492 124.713 121.223 -0.004 0.000 2.324 532 L HA 0.241 4.583 4.340 0.003 0.000 0.274 532 L C 0.032 176.881 176.870 -0.035 0.000 1.012 532 L CA -0.562 54.227 54.840 -0.086 0.000 0.859 532 L CB 1.207 43.119 42.059 -0.245 0.000 1.224 532 L HN -0.079 nan 8.230 nan 0.000 0.429 533 L N 0.000 121.207 121.223 -0.027 0.000 2.949 533 L HA 0.000 4.342 4.340 0.003 0.000 0.249 533 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 533 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502