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 1p1i_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 YNHLGNNDXX 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 0.000 176.115 176.117 -0.004 0.000 1.063 9 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 9 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 10 T N 4.292 118.844 114.554 -0.003 0.000 2.824 10 T HA 0.867 5.218 4.350 0.002 0.000 0.280 10 T C -0.388 174.306 174.700 -0.011 0.000 0.995 10 T CA -0.108 61.990 62.100 -0.004 0.000 1.009 10 T CB 0.750 69.620 68.868 0.002 0.000 0.955 10 T HN 0.830 nan 8.240 nan 0.000 0.452 11 S N 2.217 117.909 115.700 -0.014 0.000 2.596 11 S HA 0.746 5.217 4.470 0.002 0.000 0.270 11 S C -0.836 173.752 174.600 -0.020 0.000 1.155 11 S CA -0.748 57.440 58.200 -0.021 0.000 0.827 11 S CB 1.167 64.353 63.200 -0.024 0.000 1.130 11 S HN 1.202 nan 8.310 nan 0.000 0.467 12 V N -1.117 118.783 119.914 -0.023 0.000 2.540 12 V HA 0.764 4.885 4.120 0.002 0.000 0.302 12 V C -0.617 175.474 176.094 -0.005 0.000 1.035 12 V CA -0.688 61.600 62.300 -0.020 0.000 0.873 12 V CB 1.517 33.318 31.823 -0.035 0.000 0.992 12 V HN 1.102 nan 8.190 nan 0.000 0.428 13 K N 4.547 124.948 120.400 0.002 0.000 2.419 13 K HA 0.536 4.857 4.320 0.002 0.000 0.244 13 K C -1.160 175.454 176.600 0.024 0.000 1.045 13 K CA -0.510 55.790 56.287 0.021 0.000 1.004 13 K CB 1.493 34.003 32.500 0.017 0.000 1.376 13 K HN 0.755 nan 8.250 nan 0.000 0.460 14 V N 4.549 124.482 119.914 0.032 0.000 2.427 14 V HA 0.068 4.188 4.120 0.002 0.000 0.268 14 V C 0.287 176.403 176.094 0.036 0.000 1.046 14 V CA -0.664 61.649 62.300 0.022 0.000 0.970 14 V CB 1.198 33.028 31.823 0.013 0.000 1.001 14 V HN 0.404 nan 8.190 nan 0.000 0.476 15 V N 5.543 125.474 119.914 0.027 0.000 2.313 15 V HA 0.368 4.489 4.120 0.002 0.000 0.252 15 V C 0.466 176.577 176.094 0.028 0.000 1.112 15 V CA 0.466 62.785 62.300 0.031 0.000 0.984 15 V CB 0.438 32.276 31.823 0.025 0.000 1.157 15 V HN 1.026 nan 8.190 nan 0.000 0.493 16 T N 1.881 116.453 114.554 0.030 0.000 2.843 16 T HA 0.373 4.724 4.350 0.002 0.000 0.302 16 T C 0.004 174.719 174.700 0.024 0.000 1.232 16 T CA -0.335 61.782 62.100 0.028 0.000 1.009 16 T CB 2.015 70.900 68.868 0.030 0.000 1.254 16 T HN 0.671 nan 8.240 nan 0.000 0.504 17 D N 0.884 121.300 120.400 0.026 0.000 2.398 17 D HA 0.142 4.783 4.640 0.002 0.000 0.210 17 D C 1.054 177.368 176.300 0.023 0.000 1.094 17 D CA -0.105 53.908 54.000 0.021 0.000 0.839 17 D CB 0.121 40.935 40.800 0.024 0.000 0.963 17 D HN 0.528 nan 8.370 nan 0.000 0.506 18 K N 0.064 120.485 120.400 0.036 0.000 2.515 18 K HA 0.050 4.371 4.320 0.002 0.000 0.196 18 K C 0.379 177.007 176.600 0.045 0.000 1.038 18 K CA 0.492 56.815 56.287 0.060 0.000 0.967 18 K CB -0.252 32.302 32.500 0.089 0.000 0.780 18 K HN 0.423 nan 8.250 nan 0.000 0.483 19 C N -1.484 117.810 119.300 -0.009 0.000 3.171 19 C HA 0.617 5.078 4.460 0.002 0.000 0.336 19 C C -0.346 174.531 174.990 -0.188 0.000 1.198 19 C CA -1.194 57.775 59.018 -0.082 0.000 1.319 19 C CB 1.356 29.035 27.740 -0.102 0.000 1.682 19 C HN 0.256 nan 8.230 nan 0.000 0.497 20 T N -1.133 113.259 114.554 -0.270 0.000 2.865 20 T HA 0.747 5.098 4.350 0.002 0.000 0.294 20 T C -1.505 172.896 174.700 -0.497 0.000 1.119 20 T CA -0.459 61.449 62.100 -0.319 0.000 1.007 20 T CB 1.259 70.070 68.868 -0.094 0.000 1.225 20 T HN 0.721 nan 8.240 nan 0.000 0.515 21 Y N 0.455 120.771 120.300 0.027 0.000 2.341 21 Y HA 0.677 5.227 4.550 0.001 0.000 0.337 21 Y C 0.520 176.429 175.900 0.017 0.000 1.014 21 Y CA -0.918 57.193 58.100 0.018 0.000 1.111 21 Y CB 1.791 40.258 38.460 0.012 0.000 1.194 21 Y HN 0.726 nan 8.280 nan 0.000 0.462 22 K N 3.692 124.182 120.400 0.151 0.000 2.756 22 K HA 0.233 4.554 4.320 0.002 0.000 0.218 22 K C -1.618 175.026 176.600 0.072 0.000 1.057 22 K CA -0.414 55.928 56.287 0.091 0.000 1.056 22 K CB 0.215 32.748 32.500 0.056 0.000 1.235 22 K HN 0.754 nan 8.250 nan 0.000 0.547 23 D N 3.606 124.047 120.400 0.070 0.000 3.241 23 D HA -0.162 4.479 4.640 0.002 0.000 0.248 23 D C -0.520 175.805 176.300 0.041 0.000 1.093 23 D CA 0.683 54.708 54.000 0.042 0.000 0.940 23 D CB -0.904 39.912 40.800 0.027 0.000 0.980 23 D HN 0.896 nan 8.370 nan 0.000 0.421 24 N N -0.778 117.951 118.700 0.048 0.000 2.661 24 N HA -0.265 4.476 4.740 0.002 0.000 0.249 24 N C -0.195 175.354 175.510 0.064 0.000 1.142 24 N CA 1.522 54.597 53.050 0.043 0.000 0.727 24 N CB -0.281 38.215 38.487 0.015 0.000 1.099 24 N HN 0.586 nan 8.380 nan 0.000 0.558 25 E N 0.349 120.606 120.200 0.095 0.000 2.191 25 E HA 0.460 4.811 4.350 0.002 0.000 0.263 25 E C -0.868 175.803 176.600 0.118 0.000 0.881 25 E CA -0.736 55.699 56.400 0.058 0.000 0.757 25 E CB 1.170 30.867 29.700 -0.005 0.000 1.147 25 E HN 0.205 nan 8.360 nan 0.000 0.414 26 L N 5.353 126.631 121.223 0.091 0.000 2.265 26 L HA 0.496 4.837 4.340 0.002 0.000 0.289 26 L C -1.666 175.162 176.870 -0.071 0.000 1.033 26 L CA -0.223 54.607 54.840 -0.016 0.000 0.814 26 L CB 0.521 42.645 42.059 0.107 0.000 1.203 26 L HN 0.566 nan 8.230 nan 0.000 0.423 27 L N 5.523 126.673 121.223 -0.122 0.000 2.280 27 L HA 0.579 4.920 4.340 0.002 0.000 0.287 27 L C -0.152 176.725 176.870 0.011 0.000 1.023 27 L CA -0.069 54.767 54.840 -0.007 0.000 0.819 27 L CB 1.637 43.713 42.059 0.028 0.000 1.212 27 L HN 0.635 nan 8.230 nan 0.000 0.420 28 T N 2.586 117.216 114.554 0.126 0.000 2.861 28 T HA 0.441 4.792 4.350 0.002 0.000 0.287 28 T C -0.473 174.397 174.700 0.282 0.000 1.003 28 T CA -0.853 61.343 62.100 0.160 0.000 0.977 28 T CB 1.723 70.677 68.868 0.144 0.000 0.996 28 T HN 0.349 nan 8.240 nan 0.000 0.448 29 K N 1.853 122.398 120.400 0.242 0.000 2.098 29 K HA 0.634 4.955 4.320 0.002 0.000 0.258 29 K C -1.357 175.487 176.600 0.407 0.000 0.973 29 K CA -0.876 55.577 56.287 0.277 0.000 0.898 29 K CB 1.210 33.810 32.500 0.167 0.000 1.057 29 K HN 0.594 nan 8.250 nan 0.000 0.447 30 Y N -0.184 120.299 120.300 0.304 0.000 2.436 30 Y HA 0.193 4.744 4.550 0.002 0.000 0.327 30 Y C -1.417 174.689 175.900 0.343 0.000 1.138 30 Y CA -0.732 57.570 58.100 0.337 0.000 1.042 30 Y CB 2.121 40.861 38.460 0.467 0.000 1.302 30 Y HN 0.559 nan 8.280 nan 0.000 0.439 31 S N 6.518 121.941 115.700 -0.462 0.000 2.434 31 S HA 0.242 4.713 4.470 0.002 0.000 0.318 31 S C -1.278 172.896 174.600 -0.711 0.000 1.062 31 S CA -0.387 57.576 58.200 -0.395 0.000 1.116 31 S CB -0.419 62.671 63.200 -0.184 0.000 0.977 31 S HN 0.584 nan 8.310 nan 0.000 0.480 32 Y N 4.485 124.467 120.300 -0.530 0.000 2.584 32 Y HA 0.264 4.814 4.550 0.001 0.000 0.351 32 Y C 0.182 176.070 175.900 -0.020 0.000 1.030 32 Y CA -0.037 57.963 58.100 -0.166 0.000 1.332 32 Y CB 0.211 38.909 38.460 0.396 0.000 1.148 32 Y HN 0.546 nan 8.280 nan 0.000 0.528 33 E N 5.382 125.297 120.200 -0.474 0.000 2.156 33 E HA 0.213 4.564 4.350 0.002 0.000 0.279 33 E C -0.848 175.426 176.600 -0.542 0.000 0.965 33 E CA -0.676 55.484 56.400 -0.400 0.000 0.789 33 E CB 1.328 30.910 29.700 -0.196 0.000 1.098 33 E HN 0.683 nan 8.360 nan 0.000 0.397 34 N N 1.076 119.532 118.700 -0.407 0.000 3.455 34 N HA 0.770 5.511 4.740 0.002 0.000 0.358 34 N C -1.977 173.470 175.510 -0.105 0.000 1.580 34 N CA -0.605 52.290 53.050 -0.258 0.000 0.692 34 N CB 1.860 40.234 38.487 -0.188 0.000 1.978 34 N HN 0.468 nan 8.380 nan 0.000 0.651 35 A N -0.297 122.499 122.820 -0.039 0.000 2.565 35 A HA 0.522 4.843 4.320 0.002 0.000 0.298 35 A C -1.788 175.802 177.584 0.010 0.000 1.062 35 A CA -0.513 51.515 52.037 -0.016 0.000 0.723 35 A CB 0.556 19.544 19.000 -0.019 0.000 1.282 35 A HN 0.272 nan 8.150 nan 0.000 0.400 36 V N 1.764 121.688 119.914 0.016 0.000 2.472 36 V HA 0.624 4.745 4.120 0.002 0.000 0.290 36 V C -0.053 176.059 176.094 0.030 0.000 1.037 36 V CA -0.578 61.737 62.300 0.024 0.000 0.908 36 V CB 1.480 33.317 31.823 0.023 0.000 0.985 36 V HN 0.730 nan 8.190 nan 0.000 0.454 37 V N 3.644 123.582 119.914 0.040 0.000 2.581 37 V HA 0.669 4.790 4.120 0.002 0.000 0.303 37 V C 0.187 176.320 176.094 0.066 0.000 1.041 37 V CA -0.220 62.122 62.300 0.069 0.000 0.907 37 V CB 2.214 34.094 31.823 0.095 0.000 0.994 37 V HN 1.015 nan 8.190 nan 0.000 0.442 38 T N 3.399 117.997 114.554 0.073 0.000 2.907 38 T HA 0.603 4.954 4.350 0.002 0.000 0.290 38 T C -0.903 173.801 174.700 0.007 0.000 1.066 38 T CA -0.923 61.196 62.100 0.031 0.000 1.012 38 T CB 1.934 70.808 68.868 0.011 0.000 1.184 38 T HN 0.419 nan 8.240 nan 0.000 0.522 39 K N 1.467 121.833 120.400 -0.056 0.000 2.427 39 K HA 0.557 4.878 4.320 0.002 0.000 0.252 39 K C -0.782 175.740 176.600 -0.129 0.000 0.931 39 K CA -0.581 55.611 56.287 -0.158 0.000 0.793 39 K CB 2.348 34.739 32.500 -0.183 0.000 1.211 39 K HN 0.591 nan 8.250 nan 0.000 0.426 40 T N 1.010 115.468 114.554 -0.161 0.000 2.909 40 T HA 0.260 4.611 4.350 0.002 0.000 0.286 40 T C 0.342 174.978 174.700 -0.108 0.000 1.002 40 T CA -0.487 61.547 62.100 -0.109 0.000 1.074 40 T CB 1.196 70.008 68.868 -0.093 0.000 0.984 40 T HN 0.545 nan 8.240 nan 0.000 0.495 41 A N 2.412 125.187 122.820 -0.074 0.000 3.046 41 A HA 0.420 4.741 4.320 0.002 0.000 0.259 41 A C 1.162 178.710 177.584 -0.061 0.000 1.843 41 A CA 0.101 52.101 52.037 -0.062 0.000 1.451 41 A CB -1.191 17.783 19.000 -0.044 0.000 1.025 41 A HN 1.033 nan 8.150 nan 0.000 0.625 42 S N -1.459 114.193 115.700 -0.079 0.000 2.848 42 S HA 0.302 4.773 4.470 0.002 0.000 0.163 42 S C 0.678 175.221 174.600 -0.094 0.000 0.810 42 S CA 0.695 58.853 58.200 -0.069 0.000 1.607 42 S CB -1.216 61.952 63.200 -0.054 0.000 1.189 42 S HN 2.275 nan 8.310 nan 0.000 0.610 43 G N 1.557 110.269 108.800 -0.147 0.000 2.799 43 G HA2 -0.086 3.875 3.960 0.002 0.000 0.271 43 G HA3 -0.086 3.875 3.960 0.002 0.000 0.271 43 G C -0.580 174.153 174.900 -0.278 0.000 1.067 43 G CA 0.067 45.035 45.100 -0.220 0.000 1.251 43 G HN 0.835 nan 8.290 nan 0.000 0.560 44 R N 0.070 120.324 120.500 -0.410 0.000 2.680 44 R HA 0.739 5.080 4.340 0.002 0.000 0.269 44 R C -1.401 174.606 176.300 -0.488 0.000 1.026 44 R CA -1.118 54.783 56.100 -0.332 0.000 0.889 44 R CB 1.163 31.392 30.300 -0.118 0.000 1.241 44 R HN 0.237 nan 8.270 nan 0.000 0.463 45 F N 1.661 121.607 119.950 -0.007 0.000 2.427 45 F HA 0.342 4.870 4.527 0.002 0.000 0.348 45 F C -0.274 175.522 175.800 -0.007 0.000 1.125 45 F CA -0.787 57.208 58.000 -0.008 0.000 0.989 45 F CB 1.797 40.793 39.000 -0.007 0.000 1.165 45 F HN 0.202 nan 8.300 nan 0.000 0.442 46 D N 3.791 124.269 120.400 0.129 0.000 2.467 46 D HA 0.222 4.863 4.640 0.002 0.000 0.220 46 D C -0.491 175.855 176.300 0.077 0.000 1.103 46 D CA 0.052 54.099 54.000 0.079 0.000 0.886 46 D CB 1.896 42.716 40.800 0.035 0.000 1.025 46 D HN 0.156 nan 8.370 nan 0.000 0.514 47 V N 2.615 122.573 119.914 0.074 0.000 2.372 47 V HA 0.144 4.265 4.120 0.002 0.000 0.261 47 V C 0.879 176.989 176.094 0.026 0.000 1.055 47 V CA -0.239 62.089 62.300 0.048 0.000 0.930 47 V CB 1.109 32.952 31.823 0.033 0.000 1.031 47 V HN 0.408 nan 8.190 nan 0.000 0.479 48 T N 7.232 121.798 114.554 0.020 0.000 2.770 48 T HA 0.485 4.836 4.350 0.002 0.000 0.297 48 T C -2.350 172.352 174.700 0.003 0.000 0.997 48 T CA -1.987 60.119 62.100 0.011 0.000 0.949 48 T CB 1.346 70.221 68.868 0.011 0.000 0.941 48 T HN 0.397 nan 8.240 nan 0.000 0.457 49 P HA 0.284 nan 4.420 nan 0.000 0.271 49 P C -0.628 176.661 177.300 -0.019 0.000 1.233 49 P CA -0.106 62.983 63.100 -0.019 0.000 0.795 49 P CB 0.479 32.165 31.700 -0.022 0.000 0.936 50 T N -0.280 114.252 114.554 -0.036 0.000 2.923 50 T HA 0.541 4.892 4.350 0.002 0.000 0.311 50 T C -1.037 173.627 174.700 -0.060 0.000 1.183 50 T CA -0.385 61.698 62.100 -0.028 0.000 1.020 50 T CB 1.192 70.060 68.868 -0.000 0.000 1.165 50 T HN 0.047 nan 8.240 nan 0.000 0.482 51 V N 2.049 121.939 119.914 -0.040 0.000 3.049 51 V HA 0.887 5.008 4.120 0.002 0.000 0.309 51 V C -1.361 174.716 176.094 -0.029 0.000 1.148 51 V CA -0.809 61.457 62.300 -0.056 0.000 0.990 51 V CB 2.242 34.027 31.823 -0.063 0.000 1.039 51 V HN 0.830 nan 8.190 nan 0.000 0.430 52 Q N 1.666 121.445 119.800 -0.034 0.000 2.429 52 Q HA 0.406 4.747 4.340 0.002 0.000 0.247 52 Q C -2.016 173.837 176.000 -0.244 0.000 0.915 52 Q CA -0.333 55.394 55.803 -0.128 0.000 0.971 52 Q CB 1.805 30.513 28.738 -0.049 0.000 1.468 52 Q HN 0.822 nan 8.270 nan 0.000 0.439 53 D N 2.623 122.841 120.400 -0.303 0.000 2.253 53 D HA 0.619 5.260 4.640 0.002 0.000 0.249 53 D C -0.766 175.304 176.300 -0.383 0.000 1.049 53 D CA 0.306 54.178 54.000 -0.215 0.000 0.929 53 D CB 0.804 41.544 40.800 -0.099 0.000 1.176 53 D HN 0.420 nan 8.370 nan 0.000 0.437 54 Y N -0.675 119.678 120.300 0.088 0.000 2.644 54 Y HA 0.615 5.166 4.550 0.002 0.000 0.338 54 Y C -0.747 175.186 175.900 0.054 0.000 1.119 54 Y CA -1.205 56.908 58.100 0.021 0.000 1.060 54 Y CB 1.551 39.976 38.460 -0.058 0.000 1.294 54 Y HN 0.040 nan 8.280 nan 0.000 0.472 55 V N 2.105 122.114 119.914 0.157 0.000 2.482 55 V HA 0.375 4.496 4.120 0.002 0.000 0.295 55 V C -1.218 175.007 176.094 0.219 0.000 1.026 55 V CA -0.883 61.545 62.300 0.213 0.000 0.856 55 V CB 1.136 33.062 31.823 0.172 0.000 1.001 55 V HN 0.490 nan 8.190 nan 0.000 0.424 56 F N 3.419 123.573 119.950 0.340 0.000 2.399 56 F HA 0.568 5.096 4.527 0.002 0.000 0.334 56 F C 0.412 176.279 175.800 0.112 0.000 1.097 56 F CA -0.431 57.723 58.000 0.256 0.000 1.076 56 F CB 1.578 40.683 39.000 0.174 0.000 1.162 56 F HN 0.264 nan 8.300 nan 0.000 0.495 57 K N 4.763 125.221 120.400 0.097 0.000 2.483 57 K HA 0.425 4.746 4.320 0.002 0.000 0.256 57 K C -1.640 174.899 176.600 -0.100 0.000 0.961 57 K CA -0.509 55.660 56.287 -0.196 0.000 0.873 57 K CB 1.022 33.026 32.500 -0.828 0.000 1.107 57 K HN 0.649 nan 8.250 nan 0.000 0.432 58 L N 4.211 125.401 121.223 -0.055 0.000 2.287 58 L HA 0.300 4.641 4.340 0.002 0.000 0.287 58 L C -0.668 176.171 176.870 -0.053 0.000 1.022 58 L CA -0.508 54.293 54.840 -0.065 0.000 0.814 58 L CB 1.378 43.415 42.059 -0.038 0.000 1.217 58 L HN 0.750 nan 8.230 nan 0.000 0.420 59 D N 4.780 125.136 120.400 -0.073 0.000 2.359 59 D HA 0.021 4.662 4.640 0.002 0.000 0.250 59 D C 0.991 177.286 176.300 -0.008 0.000 1.264 59 D CA -0.334 53.640 54.000 -0.043 0.000 0.911 59 D CB 1.227 41.998 40.800 -0.049 0.000 1.056 59 D HN 0.445 nan 8.370 nan 0.000 0.499 60 L N 3.608 124.846 121.223 0.024 0.000 2.265 60 L HA -0.059 4.282 4.340 0.002 0.000 0.215 60 L C 1.506 178.395 176.870 0.032 0.000 1.117 60 L CA 1.134 56.000 54.840 0.044 0.000 0.782 60 L CB -0.656 41.435 42.059 0.054 0.000 0.914 60 L HN 0.346 nan 8.230 nan 0.000 0.441 61 K N 1.789 122.201 120.400 0.019 0.000 2.262 61 K HA 0.115 4.436 4.320 0.002 0.000 0.288 61 K C 0.082 176.698 176.600 0.027 0.000 1.090 61 K CA -0.276 56.021 56.287 0.018 0.000 0.918 61 K CB 0.201 32.706 32.500 0.008 0.000 1.139 61 K HN 0.146 nan 8.250 nan 0.000 0.462 62 K N 4.494 124.918 120.400 0.041 0.000 2.154 62 K HA 0.352 4.673 4.320 0.002 0.000 0.264 62 K C -2.251 174.376 176.600 0.046 0.000 1.008 62 K CA -1.668 54.654 56.287 0.058 0.000 0.937 62 K CB 0.354 32.903 32.500 0.082 0.000 1.002 62 K HN 0.289 nan 8.250 nan 0.000 0.469 63 P HA -0.017 nan 4.420 nan 0.000 0.268 63 P C -0.275 177.052 177.300 0.044 0.000 1.205 63 P CA 0.083 63.209 63.100 0.043 0.000 0.771 63 P CB 1.076 32.806 31.700 0.050 0.000 0.858 64 E N 1.156 121.373 120.200 0.028 0.000 2.208 64 E HA -0.066 4.285 4.350 0.002 0.000 0.193 64 E C 0.054 176.674 176.600 0.035 0.000 0.988 64 E CA 0.922 57.336 56.400 0.024 0.000 0.828 64 E CB 0.248 29.954 29.700 0.010 0.000 0.763 64 E HN 0.278 nan 8.360 nan 0.000 0.478 65 K N 0.489 120.913 120.400 0.040 0.000 2.513 65 K HA 0.329 4.650 4.320 0.002 0.000 0.251 65 K C -1.309 175.332 176.600 0.069 0.000 0.939 65 K CA -0.507 55.815 56.287 0.058 0.000 0.793 65 K CB 1.971 34.484 32.500 0.022 0.000 1.241 65 K HN 0.016 nan 8.250 nan 0.000 0.431 66 L N 1.832 123.131 121.223 0.127 0.000 2.305 66 L HA 0.492 4.832 4.340 0.002 0.000 0.284 66 L C 0.289 177.187 176.870 0.046 0.000 1.013 66 L CA -0.596 54.294 54.840 0.082 0.000 0.819 66 L CB 1.590 43.711 42.059 0.102 0.000 1.227 66 L HN 0.729 nan 8.230 nan 0.000 0.417 67 G N 5.802 114.634 108.800 0.053 0.000 2.442 67 G HA2 0.423 4.384 3.960 0.002 0.000 0.249 67 G HA3 0.423 4.384 3.960 0.002 0.000 0.249 67 G C -0.482 174.489 174.900 0.118 0.000 1.263 67 G CA -0.359 44.865 45.100 0.208 0.000 0.846 67 G HN 0.422 nan 8.290 nan 0.000 0.555 68 I N 2.618 123.249 120.570 0.102 0.000 2.500 68 I HA 0.264 4.435 4.170 0.002 0.000 0.286 68 I C -0.260 175.663 176.117 -0.323 0.000 1.063 68 I CA -0.458 60.741 61.300 -0.168 0.000 1.062 68 I CB 1.769 39.589 38.000 -0.300 0.000 1.223 68 I HN 0.378 nan 8.210 nan 0.000 0.435 69 M N 6.809 126.213 119.600 -0.326 0.000 2.023 69 M HA 0.393 4.874 4.480 0.002 0.000 0.325 69 M C -1.042 175.093 176.300 -0.275 0.000 0.963 69 M CA -0.899 54.092 55.300 -0.516 0.000 0.928 69 M CB 1.869 34.144 32.600 -0.541 0.000 1.429 69 M HN 0.214 nan 8.290 nan 0.000 0.404 70 L N 4.476 125.502 121.223 -0.330 0.000 2.292 70 L HA 0.475 4.816 4.340 0.002 0.000 0.284 70 L C -0.175 176.572 176.870 -0.204 0.000 1.065 70 L CA -0.012 54.685 54.840 -0.237 0.000 0.806 70 L CB 1.061 42.975 42.059 -0.242 0.000 1.175 70 L HN 0.568 nan 8.230 nan 0.000 0.431 71 I N 3.505 123.919 120.570 -0.259 0.000 2.282 71 I HA 0.469 4.640 4.170 0.002 0.000 0.290 71 I C 0.842 176.572 176.117 -0.644 0.000 1.090 71 I CA 0.025 61.051 61.300 -0.456 0.000 1.231 71 I CB 0.501 38.018 38.000 -0.805 0.000 1.434 71 I HN 0.790 nan 8.210 nan 0.000 0.487 72 G N 4.349 112.886 108.800 -0.438 0.000 2.161 72 G HA2 -0.196 3.765 3.960 0.002 0.000 0.140 72 G HA3 -0.196 3.765 3.960 0.002 0.000 0.140 72 G C 0.438 175.177 174.900 -0.269 0.000 1.040 72 G CA -0.399 44.461 45.100 -0.399 0.000 0.735 72 G HN 0.537 nan 8.290 nan 0.000 0.496 73 L N 1.182 122.263 121.223 -0.237 0.000 2.197 73 L HA 0.149 4.490 4.340 0.002 0.000 0.215 73 L C 2.257 179.034 176.870 -0.156 0.000 1.095 73 L CA 3.281 58.003 54.840 -0.198 0.000 0.764 73 L CB -0.272 41.659 42.059 -0.213 0.000 0.897 73 L HN 0.420 nan 8.230 nan 0.000 0.436 74 G N -1.658 107.052 108.800 -0.150 0.000 2.939 74 G HA2 0.243 4.204 3.960 0.002 0.000 0.210 74 G HA3 0.243 4.204 3.960 0.002 0.000 0.210 74 G C 0.842 175.672 174.900 -0.116 0.000 1.160 74 G CA 0.255 45.282 45.100 -0.121 0.000 0.770 74 G HN 0.617 nan 8.290 nan 0.000 0.543 75 G N 0.142 108.862 108.800 -0.133 0.000 2.570 75 G HA2 0.127 4.088 3.960 0.002 0.000 0.276 75 G HA3 0.127 4.088 3.960 0.002 0.000 0.276 75 G C 0.812 175.656 174.900 -0.093 0.000 1.346 75 G CA -0.157 44.874 45.100 -0.115 0.000 1.034 75 G HN 0.304 nan 8.290 nan 0.000 0.512 76 N N -0.494 118.162 118.700 -0.074 0.000 2.058 76 N HA -0.160 4.581 4.740 0.002 0.000 0.191 76 N C 2.066 177.541 175.510 -0.059 0.000 1.037 76 N CA 1.352 54.368 53.050 -0.057 0.000 0.848 76 N CB -0.099 38.367 38.487 -0.036 0.000 1.021 76 N HN 0.548 nan 8.380 nan 0.000 0.422 77 N N 0.288 118.950 118.700 -0.063 0.000 2.084 77 N HA -0.106 4.635 4.740 0.002 0.000 0.190 77 N C 2.079 177.546 175.510 -0.072 0.000 1.030 77 N CA 0.916 53.931 53.050 -0.059 0.000 0.849 77 N CB -0.256 38.192 38.487 -0.066 0.000 1.012 77 N HN 0.209 nan 8.380 nan 0.000 0.423 78 G N 0.978 109.716 108.800 -0.103 0.000 2.459 78 G HA2 -0.324 3.637 3.960 0.002 0.000 0.217 78 G HA3 -0.324 3.637 3.960 0.002 0.000 0.217 78 G C 1.720 176.568 174.900 -0.086 0.000 1.183 78 G CA 1.447 46.479 45.100 -0.113 0.000 0.776 78 G HN 0.451 nan 8.290 nan 0.000 0.552 79 S N 0.047 115.697 115.700 -0.082 0.000 2.368 79 S HA -0.115 4.356 4.470 0.002 0.000 0.224 79 S C 2.274 176.841 174.600 -0.055 0.000 1.029 79 S CA 2.015 60.173 58.200 -0.069 0.000 0.988 79 S CB -0.942 62.212 63.200 -0.076 0.000 0.838 79 S HN 0.295 nan 8.310 nan 0.000 0.462 80 T N 3.519 118.041 114.554 -0.054 0.000 2.720 80 T HA -0.005 4.346 4.350 0.002 0.000 0.268 80 T C 1.747 176.433 174.700 -0.024 0.000 1.037 80 T CA 1.251 63.323 62.100 -0.046 0.000 1.144 80 T CB -0.590 68.254 68.868 -0.039 0.000 0.864 80 T HN 0.222 nan 8.240 nan 0.000 0.444 81 L N 1.749 122.966 121.223 -0.010 0.000 1.970 81 L HA -0.115 4.226 4.340 0.002 0.000 0.212 81 L C 2.519 179.415 176.870 0.043 0.000 1.071 81 L CA 1.940 56.798 54.840 0.030 0.000 0.751 81 L CB -1.173 40.898 42.059 0.021 0.000 0.889 81 L HN 0.168 nan 8.230 nan 0.000 0.432 82 V N 0.749 120.673 119.914 0.016 0.000 2.332 82 V HA -0.308 3.813 4.120 0.002 0.000 0.248 82 V C 3.004 179.107 176.094 0.014 0.000 1.055 82 V CA 1.686 64.000 62.300 0.023 0.000 1.038 82 V CB -1.462 30.358 31.823 -0.006 0.000 0.651 82 V HN 0.613 nan 8.190 nan 0.000 0.450 83 A N 1.191 124.001 122.820 -0.017 0.000 1.849 83 A HA -0.290 4.031 4.320 0.002 0.000 0.217 83 A C 2.607 180.161 177.584 -0.050 0.000 1.202 83 A CA 3.122 55.131 52.037 -0.046 0.000 0.629 83 A CB -1.197 17.755 19.000 -0.080 0.000 0.834 83 A HN 0.725 nan 8.150 nan 0.000 0.447 84 S N -0.275 115.398 115.700 -0.044 0.000 2.359 84 S HA -0.207 4.264 4.470 0.002 0.000 0.223 84 S C 1.789 176.371 174.600 -0.030 0.000 1.039 84 S CA 1.930 60.091 58.200 -0.064 0.000 1.042 84 S CB -1.357 61.850 63.200 0.012 0.000 0.915 84 S HN 0.354 nan 8.310 nan 0.000 0.439 85 V N 1.964 121.925 119.914 0.077 0.000 2.255 85 V HA -0.155 3.966 4.120 0.002 0.000 0.247 85 V C 2.685 178.816 176.094 0.061 0.000 1.051 85 V CA 1.904 64.266 62.300 0.104 0.000 1.018 85 V CB -1.028 30.864 31.823 0.116 0.000 0.641 85 V HN 0.350 nan 8.190 nan 0.000 0.445 86 L N 0.344 121.614 121.223 0.078 0.000 1.990 86 L HA -0.183 4.158 4.340 0.002 0.000 0.213 86 L C 2.636 179.605 176.870 0.165 0.000 1.072 86 L CA 2.428 57.364 54.840 0.160 0.000 0.755 86 L CB -1.576 40.534 42.059 0.086 0.000 0.889 86 L HN 0.323 nan 8.230 nan 0.000 0.432 87 A N -0.630 122.205 122.820 0.026 0.000 1.873 87 A HA -0.288 4.033 4.320 0.002 0.000 0.218 87 A C 2.186 179.750 177.584 -0.032 0.000 1.193 87 A CA 2.401 54.428 52.037 -0.016 0.000 0.629 87 A CB -0.936 18.001 19.000 -0.106 0.000 0.826 87 A HN 0.566 nan 8.150 nan 0.000 0.447 88 N N -0.775 117.850 118.700 -0.125 0.000 2.142 88 N HA -0.134 4.607 4.740 0.002 0.000 0.186 88 N C 1.774 177.228 175.510 -0.095 0.000 1.023 88 N CA 1.536 54.477 53.050 -0.183 0.000 0.852 88 N CB -0.195 38.043 38.487 -0.416 0.000 0.998 88 N HN 0.628 nan 8.380 nan 0.000 0.424 89 K N 0.206 120.552 120.400 -0.090 0.000 2.103 89 K HA -0.154 4.167 4.320 0.002 0.000 0.207 89 K C 0.594 176.964 176.600 -0.383 0.000 1.048 89 K CA 1.489 57.636 56.287 -0.234 0.000 0.930 89 K CB -0.007 32.305 32.500 -0.314 0.000 0.716 89 K HN 0.424 nan 8.250 nan 0.000 0.444 90 H N -0.656 118.398 119.070 -0.026 0.000 2.652 90 H HA 0.285 4.842 4.556 0.001 0.000 0.274 90 H C -0.638 174.675 175.328 -0.024 0.000 1.021 90 H CA 0.179 56.213 56.048 -0.023 0.000 1.187 90 H CB 0.277 30.026 29.762 -0.022 0.000 1.505 90 H HN 0.309 nan 8.280 nan 0.000 0.530 91 N N 0.323 119.045 118.700 0.038 0.000 2.738 91 N HA -0.157 4.584 4.740 0.002 0.000 0.249 91 N C -0.978 174.558 175.510 0.043 0.000 1.047 91 N CA 0.005 53.065 53.050 0.016 0.000 0.707 91 N CB -0.786 37.703 38.487 0.004 0.000 0.937 91 N HN 0.062 nan 8.380 nan 0.000 0.545 92 V N 1.535 121.488 119.914 0.065 0.000 2.229 92 V HA -0.003 4.118 4.120 0.002 0.000 0.245 92 V C 1.012 177.190 176.094 0.139 0.000 1.243 92 V CA 0.016 62.361 62.300 0.075 0.000 1.176 92 V CB -0.366 31.489 31.823 0.053 0.000 1.323 92 V HN 0.285 nan 8.190 nan 0.000 0.499 93 E N 4.435 124.684 120.200 0.083 0.000 2.438 93 E HA 0.308 4.659 4.350 0.002 0.000 0.261 93 E C -0.519 176.170 176.600 0.149 0.000 1.103 93 E CA -0.258 56.166 56.400 0.041 0.000 0.959 93 E CB 0.644 30.307 29.700 -0.061 0.000 0.958 93 E HN 0.491 nan 8.360 nan 0.000 0.447 94 F N -2.212 117.708 119.950 -0.050 0.000 2.686 94 F HA 0.407 4.935 4.527 0.002 0.000 0.311 94 F C -1.050 174.733 175.800 -0.028 0.000 1.128 94 F CA -1.470 56.505 58.000 -0.041 0.000 0.946 94 F CB 1.092 40.063 39.000 -0.048 0.000 1.336 94 F HN 0.203 nan 8.300 nan 0.000 0.457 95 Q N 1.509 121.368 119.800 0.097 0.000 2.230 95 Q HA 0.642 4.983 4.340 0.002 0.000 0.248 95 Q C -0.267 175.796 176.000 0.104 0.000 0.915 95 Q CA -0.101 55.719 55.803 0.028 0.000 0.900 95 Q CB 2.045 30.815 28.738 0.054 0.000 1.229 95 Q HN 1.009 nan 8.270 nan 0.000 0.439 96 T N -2.608 111.963 114.554 0.030 0.000 2.731 96 T HA 0.384 4.735 4.350 0.002 0.000 0.300 96 T C 0.564 175.282 174.700 0.029 0.000 1.283 96 T CA -0.842 61.298 62.100 0.066 0.000 1.005 96 T CB 1.044 69.951 68.868 0.065 0.000 1.420 96 T HN 0.392 nan 8.240 nan 0.000 0.503 97 K N 0.166 120.587 120.400 0.036 0.000 2.103 97 K HA -0.062 4.259 4.320 0.002 0.000 0.207 97 K C 1.470 178.072 176.600 0.004 0.000 1.048 97 K CA 1.612 57.911 56.287 0.020 0.000 0.930 97 K CB -0.153 32.361 32.500 0.023 0.000 0.716 97 K HN 0.546 nan 8.250 nan 0.000 0.444 98 E N -0.213 119.986 120.200 -0.001 0.000 2.494 98 E HA 0.091 4.442 4.350 0.002 0.000 0.193 98 E C 0.268 176.844 176.600 -0.040 0.000 1.074 98 E CA 0.389 56.780 56.400 -0.016 0.000 0.867 98 E CB 0.523 30.215 29.700 -0.013 0.000 0.924 98 E HN 0.425 nan 8.360 nan 0.000 0.502 99 G N -0.525 108.247 108.800 -0.046 0.000 2.549 99 G HA2 -0.243 3.718 3.960 0.002 0.000 0.404 99 G HA3 -0.243 3.718 3.960 0.002 0.000 0.404 99 G C -0.772 174.048 174.900 -0.132 0.000 1.292 99 G CA -0.555 44.503 45.100 -0.069 0.000 0.935 99 G HN 0.274 nan 8.290 nan 0.000 0.512 100 V N 1.660 121.486 119.914 -0.146 0.000 2.446 100 V HA 0.495 4.616 4.120 0.002 0.000 0.276 100 V C 0.326 176.219 176.094 -0.334 0.000 1.030 100 V CA 0.100 62.262 62.300 -0.229 0.000 1.033 100 V CB 0.313 32.044 31.823 -0.154 0.000 0.993 100 V HN 0.645 nan 8.190 nan 0.000 0.477 101 K N 5.254 125.273 120.400 -0.635 0.000 2.118 101 K HA 0.505 4.826 4.320 0.002 0.000 0.254 101 K C -0.564 175.657 176.600 -0.631 0.000 0.961 101 K CA -0.725 55.159 56.287 -0.673 0.000 0.876 101 K CB 1.555 33.533 32.500 -0.870 0.000 1.077 101 K HN 0.627 nan 8.250 nan 0.000 0.440 102 Q N 2.220 121.816 119.800 -0.340 0.000 2.235 102 Q HA 0.364 4.705 4.340 0.002 0.000 0.250 102 Q C -2.055 173.870 176.000 -0.125 0.000 0.909 102 Q CA -1.932 53.754 55.803 -0.195 0.000 0.910 102 Q CB 0.915 29.570 28.738 -0.139 0.000 1.223 102 Q HN 0.378 nan 8.270 nan 0.000 0.432 103 P HA 0.169 nan 4.420 nan 0.000 0.274 103 P C -0.618 176.539 177.300 -0.237 0.000 1.231 103 P CA -0.094 62.990 63.100 -0.026 0.000 0.790 103 P CB 1.194 32.885 31.700 -0.016 0.000 0.951 104 N N 0.182 118.658 118.700 -0.373 0.000 3.526 104 N HA 0.161 4.902 4.740 0.002 0.000 0.328 104 N C -1.279 173.914 175.510 -0.528 0.000 1.601 104 N CA -0.581 52.194 53.050 -0.459 0.000 0.834 104 N CB 0.624 38.716 38.487 -0.658 0.000 1.983 104 N HN 0.199 nan 8.380 nan 0.000 0.579 105 Y N -0.042 120.235 120.300 -0.037 0.000 2.666 105 Y HA 0.454 5.005 4.550 0.001 0.000 0.264 105 Y C -0.465 175.567 175.900 0.219 0.000 1.054 105 Y CA -0.830 57.300 58.100 0.050 0.000 1.121 105 Y CB 0.017 38.491 38.460 0.024 0.000 1.190 105 Y HN 0.319 nan 8.280 nan 0.000 0.587 106 F N 0.534 120.547 119.950 0.105 0.000 2.602 106 F HA 0.266 4.794 4.527 0.001 0.000 0.367 106 F C 1.536 177.386 175.800 0.082 0.000 1.126 106 F CA 1.039 59.086 58.000 0.078 0.000 1.321 106 F CB 0.711 39.742 39.000 0.052 0.000 1.094 106 F HN 0.478 nan 8.300 nan 0.000 0.594 107 G N 1.551 110.492 108.800 0.235 0.000 2.194 107 G HA2 -0.270 3.691 3.960 0.002 0.000 0.236 107 G HA3 -0.270 3.691 3.960 0.002 0.000 0.236 107 G C 0.038 175.023 174.900 0.142 0.000 0.987 107 G CA 0.037 45.235 45.100 0.163 0.000 0.635 107 G HN 0.749 nan 8.290 nan 0.000 0.520 108 S N 0.511 116.292 115.700 0.135 0.000 2.422 108 S HA 0.613 5.084 4.470 0.002 0.000 0.308 108 S C 1.516 176.119 174.600 0.006 0.000 1.097 108 S CA 0.419 58.655 58.200 0.061 0.000 1.099 108 S CB 0.792 64.005 63.200 0.021 0.000 0.976 108 S HN 0.484 nan 8.310 nan 0.000 0.471 109 M N 4.503 124.092 119.600 -0.018 0.000 2.067 109 M HA -0.093 4.388 4.480 0.002 0.000 0.260 109 M C 1.788 177.872 176.300 -0.359 0.000 1.069 109 M CA 2.078 57.280 55.300 -0.163 0.000 1.117 109 M CB -0.986 31.495 32.600 -0.199 0.000 1.334 109 M HN 0.681 nan 8.290 nan 0.000 0.407 110 T N 0.291 114.593 114.554 -0.420 0.000 2.737 110 T HA -0.221 4.130 4.350 0.002 0.000 0.269 110 T C 1.662 176.276 174.700 -0.143 0.000 1.040 110 T CA 1.912 63.771 62.100 -0.401 0.000 1.142 110 T CB -0.134 68.562 68.868 -0.287 0.000 0.861 110 T HN 0.453 nan 8.240 nan 0.000 0.456 111 Q N -1.529 118.202 119.800 -0.115 0.000 2.391 111 Q HA 0.241 4.582 4.340 0.002 0.000 0.211 111 Q C 1.873 177.899 176.000 0.045 0.000 0.908 111 Q CA 0.564 56.340 55.803 -0.045 0.000 0.920 111 Q CB 0.246 28.921 28.738 -0.104 0.000 1.056 111 Q HN 0.501 nan 8.270 nan 0.000 0.523 112 C N -1.056 118.267 119.300 0.038 0.000 3.095 112 C HA 0.333 4.794 4.460 0.002 0.000 0.472 112 C C 1.182 176.178 174.990 0.010 0.000 1.348 112 C CA 0.062 59.106 59.018 0.044 0.000 2.206 112 C CB -0.237 27.533 27.740 0.050 0.000 3.088 112 C HN 0.496 nan 8.230 nan 0.000 0.599 113 S N 1.814 117.518 115.700 0.007 0.000 2.606 113 S HA 0.452 4.922 4.470 0.002 0.000 0.257 113 S C 0.033 174.699 174.600 0.110 0.000 1.327 113 S CA 0.550 58.769 58.200 0.032 0.000 0.984 113 S CB 0.388 63.600 63.200 0.021 0.000 0.941 113 S HN 0.635 nan 8.310 nan 0.000 0.576 114 T N -1.308 113.317 114.554 0.119 0.000 2.907 114 T HA 0.742 5.093 4.350 0.002 0.000 0.290 114 T C -0.683 174.152 174.700 0.225 0.000 1.066 114 T CA -1.047 61.150 62.100 0.162 0.000 1.012 114 T CB 0.772 69.720 68.868 0.134 0.000 1.184 114 T HN 0.640 nan 8.240 nan 0.000 0.522 115 L N 0.534 121.874 121.223 0.196 0.000 2.422 115 L HA 0.550 4.891 4.340 0.002 0.000 0.264 115 L C -0.323 176.529 176.870 -0.029 0.000 0.984 115 L CA -1.180 53.721 54.840 0.102 0.000 0.819 115 L CB 2.583 44.596 42.059 -0.077 0.000 1.330 115 L HN 0.754 nan 8.230 nan 0.000 0.410 116 K N 2.602 122.847 120.400 -0.259 0.000 2.349 116 K HA 0.284 4.605 4.320 0.002 0.000 0.289 116 K C 0.430 176.839 176.600 -0.317 0.000 1.064 116 K CA -0.280 55.633 56.287 -0.624 0.000 0.947 116 K CB 0.750 32.816 32.500 -0.723 0.000 1.007 116 K HN 0.658 nan 8.250 nan 0.000 0.478 117 L N 3.197 124.263 121.223 -0.262 0.000 2.375 117 L HA 0.191 4.532 4.340 0.002 0.000 0.215 117 L C 1.168 177.953 176.870 -0.141 0.000 1.108 117 L CA 0.550 55.293 54.840 -0.161 0.000 0.830 117 L CB -0.059 41.932 42.059 -0.113 0.000 0.959 117 L HN 1.050 nan 8.230 nan 0.000 0.457 118 G N 0.423 109.119 108.800 -0.174 0.000 2.332 118 G HA2 0.099 4.060 3.960 0.002 0.000 0.265 118 G HA3 0.099 4.060 3.960 0.002 0.000 0.265 118 G C -1.332 173.497 174.900 -0.119 0.000 1.329 118 G CA -0.418 44.606 45.100 -0.127 0.000 0.949 118 G HN 0.036 nan 8.290 nan 0.000 0.476 119 I N -0.511 120.017 120.570 -0.071 0.000 2.707 119 I HA 0.734 4.905 4.170 0.002 0.000 0.309 119 I C 0.238 176.338 176.117 -0.028 0.000 1.001 119 I CA -0.947 60.325 61.300 -0.048 0.000 1.129 119 I CB 1.726 39.709 38.000 -0.029 0.000 1.308 119 I HN 0.685 nan 8.210 nan 0.000 0.466 120 D N 4.062 124.454 120.400 -0.014 0.000 2.342 120 D HA 0.281 4.922 4.640 0.002 0.000 0.284 120 D C 1.247 177.547 176.300 -0.000 0.000 1.198 120 D CA 0.053 54.050 54.000 -0.005 0.000 1.061 120 D CB -0.050 40.753 40.800 0.005 0.000 1.130 120 D HN 0.625 nan 8.370 nan 0.000 0.541 121 A N -0.460 122.362 122.820 0.004 0.000 1.855 121 A HA -0.138 4.183 4.320 0.002 0.000 0.215 121 A C 1.550 179.139 177.584 0.008 0.000 1.191 121 A CA 1.373 53.413 52.037 0.006 0.000 0.613 121 A CB -0.794 18.210 19.000 0.006 0.000 0.829 121 A HN 0.585 nan 8.150 nan 0.000 0.442 122 E N 0.058 120.264 120.200 0.009 0.000 2.335 122 E HA 0.232 4.582 4.350 0.002 0.000 0.191 122 E C 1.008 177.615 176.600 0.012 0.000 1.150 122 E CA 0.537 56.943 56.400 0.011 0.000 1.001 122 E CB -1.272 28.436 29.700 0.012 0.000 1.127 122 E HN 0.912 nan 8.360 nan 0.000 0.462 123 G N 1.429 110.235 108.800 0.010 0.000 2.166 123 G HA2 -0.281 3.680 3.960 0.002 0.000 0.260 123 G HA3 -0.281 3.680 3.960 0.002 0.000 0.260 123 G C -0.006 174.899 174.900 0.008 0.000 0.986 123 G CA 0.205 45.311 45.100 0.009 0.000 0.683 123 G HN 0.314 nan 8.290 nan 0.000 0.527 124 N N 1.272 119.979 118.700 0.012 0.000 2.473 124 N HA 0.371 5.112 4.740 0.002 0.000 0.291 124 N C -0.278 175.242 175.510 0.015 0.000 1.083 124 N CA -0.585 52.477 53.050 0.021 0.000 0.951 124 N CB 0.831 39.337 38.487 0.031 0.000 1.164 124 N HN 0.121 nan 8.380 nan 0.000 0.480 125 D N 0.439 120.856 120.400 0.027 0.000 2.506 125 D HA 0.028 4.669 4.640 0.002 0.000 0.234 125 D C -0.174 176.130 176.300 0.008 0.000 1.143 125 D CA 0.508 54.500 54.000 -0.014 0.000 0.871 125 D CB 0.720 41.566 40.800 0.077 0.000 1.190 125 D HN 0.035 nan 8.370 nan 0.000 0.459 126 V N 3.047 122.873 119.914 -0.147 0.000 2.483 126 V HA 0.257 4.378 4.120 0.002 0.000 0.297 126 V C -0.786 175.187 176.094 -0.202 0.000 1.027 126 V CA -0.821 61.444 62.300 -0.059 0.000 0.855 126 V CB 0.742 32.536 31.823 -0.048 0.000 0.995 126 V HN 0.337 nan 8.190 nan 0.000 0.424 127 Y N 2.401 122.690 120.300 -0.018 0.000 2.457 127 Y HA 0.859 5.411 4.550 0.002 0.000 0.333 127 Y C 0.451 176.339 175.900 -0.021 0.000 1.119 127 Y CA -0.649 57.439 58.100 -0.020 0.000 1.143 127 Y CB 2.047 40.498 38.460 -0.015 0.000 1.230 127 Y HN 0.748 nan 8.280 nan 0.000 0.469 128 A N 2.254 125.146 122.820 0.119 0.000 2.479 128 A HA 0.814 5.135 4.320 0.002 0.000 0.296 128 A C -3.054 174.567 177.584 0.062 0.000 1.121 128 A CA -2.334 49.737 52.037 0.057 0.000 0.743 128 A CB 1.374 20.371 19.000 -0.004 0.000 1.323 128 A HN 0.471 nan 8.150 nan 0.000 0.415 129 P HA 0.125 nan 4.420 nan 0.000 0.268 129 P C 0.424 177.766 177.300 0.070 0.000 1.204 129 P CA 0.052 63.193 63.100 0.068 0.000 0.768 129 P CB 0.166 31.895 31.700 0.049 0.000 0.842 130 F N 3.744 123.671 119.950 -0.038 0.000 2.225 130 F HA -0.263 4.265 4.527 0.001 0.000 0.302 130 F C 1.543 177.273 175.800 -0.117 0.000 1.068 130 F CA 1.707 59.664 58.000 -0.072 0.000 1.327 130 F CB 0.046 39.008 39.000 -0.063 0.000 1.043 130 F HN 0.344 nan 8.300 nan 0.000 0.506 131 N N -0.627 118.149 118.700 0.127 0.000 2.238 131 N HA 0.002 4.743 4.740 0.002 0.000 0.222 131 N C 0.774 176.262 175.510 -0.038 0.000 1.133 131 N CA 0.758 53.821 53.050 0.020 0.000 0.854 131 N CB -0.349 38.163 38.487 0.043 0.000 1.041 131 N HN 0.303 nan 8.380 nan 0.000 0.510 132 S N -0.774 114.896 115.700 -0.050 0.000 2.540 132 S HA 0.184 4.655 4.470 0.002 0.000 0.218 132 S C 1.438 175.996 174.600 -0.071 0.000 0.977 132 S CA -0.315 57.858 58.200 -0.045 0.000 0.918 132 S CB 0.019 63.205 63.200 -0.023 0.000 0.806 132 S HN 0.017 nan 8.310 nan 0.000 0.496 133 L N 1.078 122.226 121.223 -0.124 0.000 2.062 133 L HA 0.447 4.788 4.340 0.002 0.000 0.202 133 L C 0.750 177.564 176.870 -0.094 0.000 1.079 133 L CA 1.313 56.075 54.840 -0.131 0.000 0.755 133 L CB -0.538 41.392 42.059 -0.215 0.000 0.913 133 L HN 0.316 nan 8.230 nan 0.000 0.445 134 L N 0.086 121.234 121.223 -0.126 0.000 2.333 134 L HA 0.414 4.755 4.340 0.002 0.000 0.269 134 L C -2.261 174.608 176.870 -0.003 0.000 1.010 134 L CA -1.953 52.874 54.840 -0.022 0.000 0.818 134 L CB 1.388 43.478 42.059 0.052 0.000 1.306 134 L HN -0.030 nan 8.230 nan 0.000 0.430 135 P HA 0.163 nan 4.420 nan 0.000 0.270 135 P C -1.151 176.246 177.300 0.160 0.000 1.242 135 P CA 0.207 63.363 63.100 0.092 0.000 0.768 135 P CB 0.633 32.386 31.700 0.088 0.000 0.820 136 M N 2.211 121.856 119.600 0.076 0.000 2.724 136 M HA 0.380 4.861 4.480 0.002 0.000 0.310 136 M C -0.052 176.296 176.300 0.080 0.000 1.217 136 M CA -1.405 53.955 55.300 0.099 0.000 0.894 136 M CB 2.188 34.776 32.600 -0.019 0.000 1.719 136 M HN -0.042 nan 8.290 nan 0.000 0.479 137 V N 1.044 121.024 119.914 0.110 0.000 2.614 137 V HA 0.130 4.251 4.120 0.002 0.000 0.291 137 V C 0.365 176.458 176.094 -0.001 0.000 1.049 137 V CA -0.270 62.087 62.300 0.094 0.000 1.038 137 V CB 1.284 33.226 31.823 0.198 0.000 0.980 137 V HN 0.904 nan 8.190 nan 0.000 0.481 138 S N 6.169 121.828 115.700 -0.068 0.000 2.545 138 S HA 0.297 4.768 4.470 0.002 0.000 0.275 138 S C -0.937 173.380 174.600 -0.473 0.000 1.299 138 S CA -1.311 56.764 58.200 -0.208 0.000 1.048 138 S CB 1.177 64.292 63.200 -0.141 0.000 0.938 138 S HN 0.693 nan 8.310 nan 0.000 0.496 139 P HA -0.079 nan 4.420 nan 0.000 0.223 139 P C 0.412 177.136 177.300 -0.961 0.000 1.144 139 P CA 0.845 62.956 63.100 -1.648 0.000 0.783 139 P CB -0.034 30.859 31.700 -1.344 0.000 0.771 140 N N 0.186 118.640 118.700 -0.409 0.000 2.571 140 N HA -0.063 4.678 4.740 0.002 0.000 0.189 140 N C 0.743 176.180 175.510 -0.122 0.000 1.154 140 N CA 0.801 53.757 53.050 -0.157 0.000 0.907 140 N CB -0.398 38.047 38.487 -0.070 0.000 0.977 140 N HN 0.241 nan 8.380 nan 0.000 0.449 141 D N -0.558 119.756 120.400 -0.143 0.000 2.363 141 D HA 0.092 4.733 4.640 0.002 0.000 0.214 141 D C 0.046 176.485 176.300 0.232 0.000 1.093 141 D CA -0.125 53.892 54.000 0.030 0.000 0.837 141 D CB 0.211 41.037 40.800 0.044 0.000 0.948 141 D HN 0.204 nan 8.370 nan 0.000 0.507 142 F N 1.043 120.997 119.950 0.006 0.000 2.443 142 F HA 0.172 4.700 4.527 0.002 0.000 0.353 142 F C 0.789 176.615 175.800 0.043 0.000 1.101 142 F CA -0.531 57.482 58.000 0.022 0.000 1.226 142 F CB 1.317 40.323 39.000 0.010 0.000 1.140 142 F HN -0.362 nan 8.300 nan 0.000 0.557 143 V N 5.191 125.258 119.914 0.255 0.000 2.266 143 V HA 0.174 4.295 4.120 0.002 0.000 0.271 143 V C -0.149 176.110 176.094 0.275 0.000 1.032 143 V CA -0.575 61.849 62.300 0.206 0.000 0.806 143 V CB 0.938 32.833 31.823 0.121 0.000 1.052 143 V HN 0.438 nan 8.190 nan 0.000 0.449 144 V N 3.572 123.590 119.914 0.173 0.000 2.567 144 V HA 0.785 4.906 4.120 0.002 0.000 0.289 144 V C 0.359 176.408 176.094 -0.074 0.000 1.049 144 V CA 0.174 62.493 62.300 0.031 0.000 0.969 144 V CB 1.511 33.343 31.823 0.015 0.000 0.995 144 V HN 0.835 nan 8.190 nan 0.000 0.471 145 S N 1.775 117.262 115.700 -0.355 0.000 2.800 145 S HA 0.951 5.422 4.470 0.002 0.000 0.293 145 S C -0.357 173.838 174.600 -0.675 0.000 1.209 145 S CA 0.317 58.215 58.200 -0.504 0.000 0.884 145 S CB 1.536 64.315 63.200 -0.701 0.000 1.244 145 S HN 1.780 nan 8.310 nan 0.000 0.540 146 G N -0.402 107.898 108.800 -0.833 0.000 2.352 146 G HA2 0.268 4.229 3.960 0.002 0.000 0.283 146 G HA3 0.268 4.229 3.960 0.002 0.000 0.283 146 G C -2.096 172.252 174.900 -0.920 0.000 1.308 146 G CA -0.486 44.019 45.100 -0.993 0.000 0.892 146 G HN 0.585 nan 8.290 nan 0.000 0.504 147 W N -0.224 120.961 121.300 -0.191 0.000 2.850 147 W HA 0.770 5.431 4.660 0.001 0.000 0.349 147 W C -0.872 175.529 176.519 -0.198 0.000 1.133 147 W CA -0.195 57.074 57.345 -0.128 0.000 1.117 147 W CB 2.242 31.700 29.460 -0.004 0.000 1.442 147 W HN 0.634 nan 8.180 nan 0.000 0.575 148 D N 0.401 120.856 120.400 0.092 0.000 2.721 148 D HA 0.073 4.714 4.640 0.002 0.000 0.221 148 D C 0.190 176.468 176.300 -0.037 0.000 1.208 148 D CA -0.397 53.574 54.000 -0.049 0.000 0.755 148 D CB 1.489 42.227 40.800 -0.102 0.000 1.732 148 D HN 0.391 nan 8.370 nan 0.000 0.490 149 I N 0.362 120.873 120.570 -0.098 0.000 3.528 149 I HA 0.189 4.360 4.170 0.002 0.000 0.298 149 I C 0.103 176.143 176.117 -0.128 0.000 1.281 149 I CA 0.221 61.444 61.300 -0.129 0.000 1.269 149 I CB -0.383 37.444 38.000 -0.287 0.000 1.013 149 I HN 0.102 nan 8.210 nan 0.000 0.512 150 N N 1.185 119.825 118.700 -0.099 0.000 2.249 150 N HA 0.215 4.956 4.740 0.002 0.000 0.296 150 N C 0.461 175.936 175.510 -0.058 0.000 1.051 150 N CA -0.697 52.304 53.050 -0.082 0.000 0.815 150 N CB 1.172 39.602 38.487 -0.095 0.000 1.487 150 N HN 0.151 nan 8.380 nan 0.000 0.475 151 N N 2.395 121.070 118.700 -0.042 0.000 2.446 151 N HA 0.067 4.808 4.740 0.002 0.000 0.179 151 N C 0.101 175.592 175.510 -0.032 0.000 1.054 151 N CA -0.067 52.965 53.050 -0.031 0.000 0.905 151 N CB 0.117 38.594 38.487 -0.016 0.000 0.973 151 N HN 0.495 nan 8.380 nan 0.000 0.448 152 A N 1.488 124.285 122.820 -0.038 0.000 2.583 152 A HA 0.018 4.339 4.320 0.002 0.000 0.249 152 A C 0.149 177.713 177.584 -0.033 0.000 1.035 152 A CA 0.119 52.135 52.037 -0.034 0.000 0.777 152 A CB -0.577 18.394 19.000 -0.048 0.000 0.942 152 A HN 0.617 nan 8.150 nan 0.000 0.516 153 D N 1.816 122.210 120.400 -0.011 0.000 2.362 153 D HA 0.084 4.725 4.640 0.002 0.000 0.238 153 D C 0.655 176.953 176.300 -0.004 0.000 1.212 153 D CA -0.541 53.457 54.000 -0.002 0.000 0.902 153 D CB 0.283 41.098 40.800 0.024 0.000 1.180 153 D HN 0.170 nan 8.370 nan 0.000 0.445 154 L N 0.328 121.549 121.223 -0.004 0.000 2.353 154 L HA -0.092 4.249 4.340 0.002 0.000 0.220 154 L C 1.809 178.689 176.870 0.017 0.000 1.133 154 L CA 1.249 56.081 54.840 -0.013 0.000 0.798 154 L CB -1.424 40.621 42.059 -0.024 0.000 0.922 154 L HN 0.590 nan 8.230 nan 0.000 0.445 155 Y N 0.555 120.817 120.300 -0.063 0.000 2.220 155 Y HA -0.165 4.386 4.550 0.001 0.000 0.291 155 Y C 2.290 178.156 175.900 -0.057 0.000 1.129 155 Y CA 1.555 59.614 58.100 -0.067 0.000 1.161 155 Y CB -0.047 38.374 38.460 -0.065 0.000 0.997 155 Y HN 0.327 nan 8.280 nan 0.000 0.522 156 E N 0.057 120.160 120.200 -0.161 0.000 2.150 156 E HA -0.137 4.214 4.350 0.002 0.000 0.193 156 E C 2.315 178.794 176.600 -0.202 0.000 0.985 156 E CA 0.807 57.071 56.400 -0.228 0.000 0.814 156 E CB -0.245 29.410 29.700 -0.076 0.000 0.752 156 E HN 0.558 nan 8.360 nan 0.000 0.466 157 A N 1.249 123.984 122.820 -0.141 0.000 1.930 157 A HA -0.163 4.158 4.320 0.002 0.000 0.217 157 A C 2.167 179.667 177.584 -0.140 0.000 1.175 157 A CA 1.143 53.110 52.037 -0.118 0.000 0.627 157 A CB -0.339 18.606 19.000 -0.091 0.000 0.815 157 A HN 0.125 nan 8.150 nan 0.000 0.443 158 M N -0.868 118.626 119.600 -0.177 0.000 2.099 158 M HA -0.215 4.265 4.480 0.002 0.000 0.262 158 M C 2.518 178.694 176.300 -0.207 0.000 1.067 158 M CA 1.696 56.890 55.300 -0.177 0.000 1.124 158 M CB -0.619 31.877 32.600 -0.173 0.000 1.353 158 M HN 0.528 nan 8.290 nan 0.000 0.410 159 Q N -0.284 119.317 119.800 -0.333 0.000 2.045 159 Q HA -0.252 4.089 4.340 0.002 0.000 0.206 159 Q C 2.101 178.013 176.000 -0.146 0.000 0.991 159 Q CA 1.827 57.469 55.803 -0.268 0.000 0.851 159 Q CB -0.476 28.048 28.738 -0.357 0.000 0.911 159 Q HN 0.471 nan 8.270 nan 0.000 0.418 160 R N 0.457 120.872 120.500 -0.142 0.000 2.091 160 R HA -0.140 4.201 4.340 0.002 0.000 0.238 160 R C 2.283 178.544 176.300 -0.065 0.000 1.136 160 R CA 1.784 57.832 56.100 -0.087 0.000 0.959 160 R CB -0.085 30.164 30.300 -0.085 0.000 0.856 160 R HN 0.095 nan 8.270 nan 0.000 0.437 161 S N 0.462 116.117 115.700 -0.076 0.000 2.368 161 S HA -0.116 4.355 4.470 0.002 0.000 0.224 161 S C 0.308 174.884 174.600 -0.040 0.000 1.029 161 S CA 1.222 59.389 58.200 -0.054 0.000 0.988 161 S CB -0.033 63.128 63.200 -0.064 0.000 0.838 161 S HN 0.455 nan 8.310 nan 0.000 0.462 162 Q N -0.954 118.817 119.800 -0.049 0.000 2.493 162 Q HA -0.148 4.193 4.340 0.002 0.000 0.278 162 Q C 0.396 176.384 176.000 -0.021 0.000 1.216 162 Q CA 0.318 56.105 55.803 -0.027 0.000 0.875 162 Q CB -1.947 26.783 28.738 -0.014 0.000 1.262 162 Q HN 0.382 nan 8.270 nan 0.000 0.468 163 V N -1.175 118.717 119.914 -0.036 0.000 2.788 163 V HA 0.042 4.163 4.120 0.002 0.000 0.241 163 V C 0.838 176.906 176.094 -0.042 0.000 1.083 163 V CA 0.906 63.187 62.300 -0.031 0.000 1.103 163 V CB 0.198 31.999 31.823 -0.036 0.000 0.800 163 V HN 0.204 nan 8.190 nan 0.000 0.476 164 L N 0.334 121.515 121.223 -0.071 0.000 2.399 164 L HA 0.310 4.651 4.340 0.002 0.000 0.266 164 L C 0.625 177.447 176.870 -0.079 0.000 1.114 164 L CA 0.112 54.886 54.840 -0.112 0.000 0.804 164 L CB 0.098 42.054 42.059 -0.170 0.000 1.146 164 L HN 0.113 nan 8.230 nan 0.000 0.451 165 E N 0.574 120.716 120.200 -0.096 0.000 2.481 165 E HA -0.182 4.169 4.350 0.002 0.000 0.263 165 E C 0.468 177.075 176.600 0.011 0.000 0.992 165 E CA 0.473 56.876 56.400 0.005 0.000 0.938 165 E CB 0.387 30.126 29.700 0.066 0.000 0.933 165 E HN 0.528 nan 8.360 nan 0.000 0.453 166 Y N 3.751 124.050 120.300 -0.001 0.000 2.165 166 Y HA -0.304 4.247 4.550 0.001 0.000 0.286 166 Y C 1.872 177.789 175.900 0.029 0.000 1.155 166 Y CA 2.561 60.667 58.100 0.010 0.000 1.164 166 Y CB 0.058 38.528 38.460 0.017 0.000 0.978 166 Y HN 0.641 nan 8.280 nan 0.000 0.513 167 D N -0.309 120.135 120.400 0.073 0.000 2.144 167 D HA -0.193 4.448 4.640 0.002 0.000 0.199 167 D C 2.054 178.317 176.300 -0.062 0.000 0.984 167 D CA 1.236 55.250 54.000 0.023 0.000 0.834 167 D CB -0.343 40.553 40.800 0.161 0.000 0.955 167 D HN 0.379 nan 8.370 nan 0.000 0.465 168 L N 0.524 121.695 121.223 -0.086 0.000 2.093 168 L HA -0.107 4.234 4.340 0.002 0.000 0.208 168 L C 2.054 178.811 176.870 -0.189 0.000 1.085 168 L CA 1.661 56.376 54.840 -0.208 0.000 0.755 168 L CB -0.678 41.023 42.059 -0.597 0.000 0.904 168 L HN 0.112 nan 8.230 nan 0.000 0.435 169 Q N -1.087 118.596 119.800 -0.195 0.000 2.124 169 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 169 Q C 2.086 178.050 176.000 -0.061 0.000 0.977 169 Q CA 1.415 57.153 55.803 -0.108 0.000 0.850 169 Q CB -0.225 28.437 28.738 -0.128 0.000 0.901 169 Q HN 0.594 nan 8.270 nan 0.000 0.429 170 Q N 0.502 120.176 119.800 -0.210 0.000 2.123 170 Q HA -0.067 4.274 4.340 0.002 0.000 0.199 170 Q C 1.927 177.834 176.000 -0.154 0.000 0.966 170 Q CA 1.152 56.833 55.803 -0.203 0.000 0.845 170 Q CB -0.125 28.454 28.738 -0.265 0.000 0.907 170 Q HN 0.403 nan 8.270 nan 0.000 0.439 171 R N 0.081 120.512 120.500 -0.115 0.000 2.189 171 R HA 0.050 4.391 4.340 0.002 0.000 0.218 171 R C 2.039 178.274 176.300 -0.108 0.000 1.074 171 R CA 0.579 56.626 56.100 -0.089 0.000 0.991 171 R CB -0.030 30.245 30.300 -0.041 0.000 0.883 171 R HN 0.205 nan 8.270 nan 0.000 0.457 172 L N 0.282 121.439 121.223 -0.110 0.000 2.554 172 L HA 0.077 4.418 4.340 0.002 0.000 0.225 172 L C 2.303 179.098 176.870 -0.125 0.000 1.104 172 L CA 0.161 54.941 54.840 -0.100 0.000 0.866 172 L CB -0.152 41.865 42.059 -0.070 0.000 1.047 172 L HN 0.063 nan 8.230 nan 0.000 0.468 173 K N 1.409 121.681 120.400 -0.213 0.000 2.015 173 K HA -0.312 4.009 4.320 0.002 0.000 0.220 173 K C 2.134 178.507 176.600 -0.379 0.000 1.055 173 K CA 2.134 58.107 56.287 -0.524 0.000 0.951 173 K CB -0.229 31.829 32.500 -0.737 0.000 0.725 173 K HN 0.253 nan 8.250 nan 0.000 0.449 174 A N 1.466 124.122 122.820 -0.274 0.000 1.882 174 A HA -0.298 4.023 4.320 0.002 0.000 0.220 174 A C 2.032 179.525 177.584 -0.151 0.000 1.253 174 A CA 2.637 54.557 52.037 -0.195 0.000 0.664 174 A CB -0.706 18.201 19.000 -0.154 0.000 0.838 174 A HN 0.342 nan 8.150 nan 0.000 0.460 175 K N -0.979 119.341 120.400 -0.133 0.000 2.031 175 K HA 0.050 4.371 4.320 0.002 0.000 0.205 175 K C 2.035 178.597 176.600 -0.063 0.000 1.049 175 K CA 1.244 57.473 56.287 -0.097 0.000 0.939 175 K CB -0.592 31.842 32.500 -0.110 0.000 0.717 175 K HN 0.534 nan 8.250 nan 0.000 0.438 176 M N 1.183 120.752 119.600 -0.051 0.000 2.346 176 M HA -0.084 4.397 4.480 0.002 0.000 0.263 176 M C 1.861 178.177 176.300 0.027 0.000 1.064 176 M CA 1.181 56.483 55.300 0.004 0.000 1.083 176 M CB -0.911 31.725 32.600 0.060 0.000 1.399 176 M HN -0.034 nan 8.290 nan 0.000 0.435 177 S N 0.773 116.466 115.700 -0.011 0.000 2.428 177 S HA 0.039 4.510 4.470 0.002 0.000 0.230 177 S C 1.886 176.481 174.600 -0.008 0.000 1.014 177 S CA 0.735 58.937 58.200 0.004 0.000 0.957 177 S CB -0.163 62.990 63.200 -0.078 0.000 0.784 177 S HN 0.468 nan 8.310 nan 0.000 0.499 178 L N 1.445 122.652 121.223 -0.026 0.000 2.552 178 L HA 0.106 4.446 4.340 0.002 0.000 0.227 178 L C -0.127 176.733 176.870 -0.018 0.000 1.146 178 L CA 0.202 55.028 54.840 -0.023 0.000 0.858 178 L CB -0.144 41.897 42.059 -0.030 0.000 0.969 178 L HN 0.094 nan 8.230 nan 0.000 0.451 179 V N 1.330 121.234 119.914 -0.017 0.000 2.334 179 V HA 0.169 4.290 4.120 0.002 0.000 0.267 179 V C -0.111 175.962 176.094 -0.036 0.000 1.040 179 V CA -0.447 61.836 62.300 -0.027 0.000 0.866 179 V CB 0.667 32.473 31.823 -0.028 0.000 1.019 179 V HN 0.209 nan 8.190 nan 0.000 0.468 180 K N 6.754 127.127 120.400 -0.044 0.000 2.358 180 K HA 0.499 4.820 4.320 0.002 0.000 0.260 180 K C -2.675 173.878 176.600 -0.077 0.000 0.956 180 K CA -1.727 54.531 56.287 -0.048 0.000 0.834 180 K CB 2.054 34.536 32.500 -0.030 0.000 1.102 180 K HN 0.382 nan 8.250 nan 0.000 0.431 181 P HA -0.011 nan 4.420 nan 0.000 0.266 181 P C -0.316 176.932 177.300 -0.087 0.000 1.195 181 P CA -0.082 62.943 63.100 -0.125 0.000 0.768 181 P CB 0.635 32.268 31.700 -0.112 0.000 0.838 182 L N 4.154 125.298 121.223 -0.132 0.000 2.473 182 L HA 0.189 4.530 4.340 0.002 0.000 0.268 182 L C -1.868 175.081 176.870 0.132 0.000 1.215 182 L CA -1.957 52.873 54.840 -0.016 0.000 0.823 182 L CB -0.633 41.385 42.059 -0.069 0.000 1.099 182 L HN 0.237 nan 8.230 nan 0.000 0.483 183 P HA 0.054 nan 4.420 nan 0.000 0.269 183 P C -0.588 176.851 177.300 0.231 0.000 1.209 183 P CA 0.009 63.189 63.100 0.134 0.000 0.776 183 P CB 1.101 32.854 31.700 0.089 0.000 0.876 184 S N 1.814 117.610 115.700 0.159 0.000 2.795 184 S HA 0.620 5.091 4.470 0.002 0.000 0.308 184 S C -0.564 174.054 174.600 0.031 0.000 1.098 184 S CA -0.893 57.414 58.200 0.180 0.000 0.934 184 S CB 0.393 63.718 63.200 0.209 0.000 1.300 184 S HN 0.222 nan 8.310 nan 0.000 0.566 185 I N 1.903 122.478 120.570 0.008 0.000 2.359 185 I HA 0.373 4.544 4.170 0.002 0.000 0.294 185 I C -1.077 175.009 176.117 -0.051 0.000 0.987 185 I CA -0.521 60.671 61.300 -0.180 0.000 1.225 185 I CB 1.290 39.029 38.000 -0.436 0.000 1.366 185 I HN 0.617 nan 8.210 nan 0.000 0.466 186 Y N 6.749 126.940 120.300 -0.182 0.000 2.346 186 Y HA 0.442 4.993 4.550 0.002 0.000 0.332 186 Y C -1.482 174.540 175.900 0.202 0.000 0.985 186 Y CA -0.840 57.245 58.100 -0.026 0.000 1.112 186 Y CB 1.288 39.774 38.460 0.043 0.000 1.170 186 Y HN 0.455 nan 8.280 nan 0.000 0.447 187 Y N 8.035 128.398 120.300 0.104 0.000 2.426 187 Y HA 0.224 4.775 4.550 0.002 0.000 0.325 187 Y C -1.971 173.911 175.900 -0.031 0.000 0.989 187 Y CA -2.435 55.686 58.100 0.035 0.000 1.284 187 Y CB 1.494 40.138 38.460 0.306 0.000 1.104 187 Y HN 0.631 nan 8.280 nan 0.000 0.481 188 P HA -0.236 nan 4.420 nan 0.000 0.218 188 P C 0.818 178.127 177.300 0.014 0.000 1.154 188 P CA 1.666 64.608 63.100 -0.263 0.000 0.872 188 P CB 0.347 31.856 31.700 -0.319 0.000 0.790 189 D N -2.648 117.739 120.400 -0.021 0.000 2.350 189 D HA -0.087 4.554 4.640 0.002 0.000 0.216 189 D C 0.904 177.087 176.300 -0.194 0.000 0.968 189 D CA 0.662 54.573 54.000 -0.148 0.000 0.894 189 D CB -0.513 40.106 40.800 -0.303 0.000 0.909 189 D HN 0.188 nan 8.370 nan 0.000 0.520 190 F N -0.040 119.964 119.950 0.090 0.000 2.765 190 F HA 0.259 4.787 4.527 0.001 0.000 0.302 190 F C 0.797 176.667 175.800 0.115 0.000 1.111 190 F CA -0.030 58.032 58.000 0.103 0.000 1.359 190 F CB 0.068 39.144 39.000 0.126 0.000 1.097 190 F HN -0.105 nan 8.300 nan 0.000 0.577 191 I N -3.655 117.073 120.570 0.264 0.000 3.102 191 I HA 0.744 4.915 4.170 0.002 0.000 0.310 191 I C -0.206 175.996 176.117 0.141 0.000 1.246 191 I CA -2.026 59.400 61.300 0.209 0.000 0.979 191 I CB 1.234 39.379 38.000 0.241 0.000 1.267 191 I HN -0.271 nan 8.210 nan 0.000 0.451 192 A N 2.107 124.987 122.820 0.100 0.000 2.587 192 A HA 0.401 4.722 4.320 0.002 0.000 0.235 192 A C 1.516 179.139 177.584 0.065 0.000 1.044 192 A CA 0.601 52.673 52.037 0.057 0.000 0.754 192 A CB 0.086 19.100 19.000 0.022 0.000 0.968 192 A HN 1.286 nan 8.150 nan 0.000 0.509 193 A N 3.082 125.931 122.820 0.048 0.000 1.903 193 A HA -0.283 4.038 4.320 0.002 0.000 0.219 193 A C 1.631 179.246 177.584 0.050 0.000 1.191 193 A CA 2.312 54.381 52.037 0.054 0.000 0.638 193 A CB -1.204 17.814 19.000 0.030 0.000 0.823 193 A HN 1.237 nan 8.150 nan 0.000 0.451 194 N N -0.144 118.564 118.700 0.014 0.000 2.659 194 N HA -0.152 4.589 4.740 0.002 0.000 0.194 194 N C 0.839 176.349 175.510 -0.000 0.000 1.140 194 N CA 1.262 54.309 53.050 -0.004 0.000 0.936 194 N CB -0.265 38.194 38.487 -0.047 0.000 0.970 194 N HN 0.524 nan 8.380 nan 0.000 0.449 195 Q N -0.153 119.663 119.800 0.027 0.000 2.247 195 Q HA 0.098 4.439 4.340 0.002 0.000 0.204 195 Q C 0.250 176.257 176.000 0.010 0.000 0.872 195 Q CA -0.021 55.778 55.803 -0.007 0.000 0.951 195 Q CB 0.249 28.981 28.738 -0.009 0.000 1.099 195 Q HN 0.417 nan 8.270 nan 0.000 0.501 196 D N 2.240 122.695 120.400 0.092 0.000 2.173 196 D HA -0.238 4.403 4.640 0.002 0.000 0.205 196 D C 1.700 178.049 176.300 0.082 0.000 1.002 196 D CA 1.883 55.974 54.000 0.153 0.000 0.881 196 D CB -0.185 40.681 40.800 0.110 0.000 1.062 196 D HN 0.528 nan 8.370 nan 0.000 0.459 197 E N 0.773 120.999 120.200 0.044 0.000 2.267 197 E HA -0.230 4.121 4.350 0.002 0.000 0.197 197 E C 2.050 178.639 176.600 -0.018 0.000 0.998 197 E CA 0.826 57.238 56.400 0.020 0.000 0.830 197 E CB -0.277 29.432 29.700 0.015 0.000 0.751 197 E HN 0.140 nan 8.360 nan 0.000 0.491 198 R N 1.210 121.681 120.500 -0.049 0.000 2.193 198 R HA -0.026 4.315 4.340 0.002 0.000 0.229 198 R C 0.263 176.485 176.300 -0.130 0.000 1.110 198 R CA 0.862 56.910 56.100 -0.086 0.000 0.988 198 R CB -0.115 30.123 30.300 -0.104 0.000 0.871 198 R HN 0.215 nan 8.270 nan 0.000 0.458 199 A N 1.612 124.329 122.820 -0.172 0.000 2.343 199 A HA 0.142 4.463 4.320 0.002 0.000 0.305 199 A C -0.312 177.238 177.584 -0.056 0.000 1.308 199 A CA -0.421 51.486 52.037 -0.216 0.000 0.949 199 A CB -0.315 18.396 19.000 -0.481 0.000 1.148 199 A HN 0.718 nan 8.150 nan 0.000 0.545 200 N N 1.182 119.856 118.700 -0.044 0.000 2.286 200 N HA 0.088 4.828 4.740 0.002 0.000 0.245 200 N C -0.545 174.965 175.510 0.000 0.000 1.363 200 N CA -0.370 52.678 53.050 -0.003 0.000 0.822 200 N CB 0.403 38.887 38.487 -0.006 0.000 1.345 200 N HN 0.552 nan 8.380 nan 0.000 0.494 201 N N 0.981 119.677 118.700 -0.006 0.000 2.687 201 N HA 0.231 4.972 4.740 0.002 0.000 0.275 201 N C -1.449 174.077 175.510 0.026 0.000 1.789 201 N CA -0.395 52.660 53.050 0.009 0.000 0.806 201 N CB 0.672 39.156 38.487 -0.005 0.000 1.256 201 N HN 0.187 nan 8.380 nan 0.000 0.500 202 C N 1.466 120.791 119.300 0.041 0.000 2.382 202 C HA 0.378 4.839 4.460 0.002 0.000 0.327 202 C C 1.904 176.907 174.990 0.021 0.000 1.250 202 C CA -0.806 58.242 59.018 0.050 0.000 1.707 202 C CB -0.020 27.784 27.740 0.107 0.000 2.272 202 C HN 0.629 nan 8.230 nan 0.000 0.506 203 I N 0.683 121.237 120.570 -0.026 0.000 3.059 203 I HA 0.050 4.220 4.170 0.002 0.000 0.270 203 I C 0.802 176.854 176.117 -0.109 0.000 1.238 203 I CA 0.961 62.229 61.300 -0.054 0.000 1.478 203 I CB -0.589 37.362 38.000 -0.082 0.000 1.097 203 I HN 0.661 nan 8.210 nan 0.000 0.455 204 N N 3.432 122.028 118.700 -0.173 0.000 2.645 204 N HA 0.333 5.074 4.740 0.002 0.000 0.233 204 N C -1.062 174.467 175.510 0.031 0.000 1.058 204 N CA -0.137 52.811 53.050 -0.170 0.000 0.942 204 N CB 0.844 39.111 38.487 -0.367 0.000 1.210 204 N HN 0.368 nan 8.380 nan 0.000 0.512 205 L N 1.376 122.637 121.223 0.063 0.000 2.381 205 L HA 0.281 4.622 4.340 0.002 0.000 0.274 205 L C 0.106 177.022 176.870 0.077 0.000 0.988 205 L CA -1.160 53.722 54.840 0.070 0.000 0.824 205 L CB 1.737 43.830 42.059 0.056 0.000 1.263 205 L HN 0.390 nan 8.230 nan 0.000 0.410 206 D N 1.001 121.442 120.400 0.069 0.000 2.174 206 D HA -0.135 4.506 4.640 0.002 0.000 0.245 206 D C 1.025 177.354 176.300 0.048 0.000 1.301 206 D CA -0.037 53.998 54.000 0.059 0.000 0.959 206 D CB 0.387 41.213 40.800 0.044 0.000 1.231 206 D HN 0.699 nan 8.370 nan 0.000 0.535 207 E N -1.948 118.275 120.200 0.039 0.000 2.393 207 E HA -0.225 4.125 4.350 0.002 0.000 0.201 207 E C 0.265 176.883 176.600 0.030 0.000 1.025 207 E CA 1.153 57.573 56.400 0.033 0.000 0.856 207 E CB -0.198 29.517 29.700 0.026 0.000 0.771 207 E HN 0.199 nan 8.360 nan 0.000 0.526 208 K N 0.368 120.787 120.400 0.032 0.000 2.814 208 K HA 0.279 4.600 4.320 0.002 0.000 0.205 208 K C -0.069 176.551 176.600 0.034 0.000 1.093 208 K CA -0.014 56.290 56.287 0.030 0.000 1.035 208 K CB 0.570 33.084 32.500 0.024 0.000 1.220 208 K HN 0.143 nan 8.250 nan 0.000 0.576 209 G N 3.315 112.137 108.800 0.038 0.000 2.379 209 G HA2 -0.339 3.622 3.960 0.002 0.000 0.281 209 G HA3 -0.339 3.622 3.960 0.002 0.000 0.281 209 G C -0.727 174.202 174.900 0.047 0.000 0.855 209 G CA 0.828 45.954 45.100 0.042 0.000 1.105 209 G HN 0.717 nan 8.290 nan 0.000 0.482 210 N N -0.891 117.838 118.700 0.049 0.000 2.410 210 N HA 0.425 5.166 4.740 0.002 0.000 0.287 210 N C 0.092 175.636 175.510 0.056 0.000 1.044 210 N CA -1.075 52.004 53.050 0.049 0.000 0.881 210 N CB 2.370 40.878 38.487 0.036 0.000 1.405 210 N HN 0.256 nan 8.380 nan 0.000 0.490 211 V N 0.341 120.295 119.914 0.068 0.000 2.583 211 V HA 0.044 4.165 4.120 0.002 0.000 0.302 211 V C 0.528 176.651 176.094 0.048 0.000 1.033 211 V CA 0.240 62.583 62.300 0.071 0.000 1.194 211 V CB 0.201 32.053 31.823 0.048 0.000 0.879 211 V HN 0.673 nan 8.190 nan 0.000 0.482 212 T N 3.071 117.672 114.554 0.080 0.000 2.881 212 T HA 0.503 4.854 4.350 0.002 0.000 0.290 212 T C 0.862 175.613 174.700 0.085 0.000 1.000 212 T CA 0.116 62.252 62.100 0.060 0.000 0.978 212 T CB 1.546 70.454 68.868 0.068 0.000 0.997 212 T HN 1.122 nan 8.240 nan 0.000 0.443 213 T N 2.106 116.629 114.554 -0.052 0.000 3.148 213 T HA 0.268 4.619 4.350 0.002 0.000 0.253 213 T C 0.765 175.361 174.700 -0.174 0.000 1.134 213 T CA -0.032 61.904 62.100 -0.275 0.000 1.051 213 T CB -0.161 68.441 68.868 -0.444 0.000 0.959 213 T HN 0.496 nan 8.240 nan 0.000 0.525 214 R N 0.533 121.006 120.500 -0.044 0.000 2.500 214 R HA 0.524 4.865 4.340 0.002 0.000 0.275 214 R C 1.142 177.396 176.300 -0.076 0.000 1.051 214 R CA 0.252 56.319 56.100 -0.054 0.000 1.088 214 R CB 0.611 30.894 30.300 -0.027 0.000 1.063 214 R HN 0.323 nan 8.270 nan 0.000 0.511 215 G N 1.488 110.201 108.800 -0.145 0.000 2.149 215 G HA2 -0.288 3.673 3.960 0.002 0.000 0.235 215 G HA3 -0.288 3.673 3.960 0.002 0.000 0.235 215 G C 0.625 175.132 174.900 -0.656 0.000 1.018 215 G CA 0.191 45.139 45.100 -0.254 0.000 0.728 215 G HN 0.664 nan 8.290 nan 0.000 0.508 216 K N -1.080 119.062 120.400 -0.429 0.000 2.211 216 K HA -0.119 4.202 4.320 0.002 0.000 0.204 216 K C 1.945 178.460 176.600 -0.143 0.000 1.047 216 K CA 1.368 57.479 56.287 -0.293 0.000 0.935 216 K CB -0.062 32.454 32.500 0.027 0.000 0.728 216 K HN 0.670 nan 8.250 nan 0.000 0.452 217 W N 1.956 123.129 121.300 -0.212 0.000 2.518 217 W HA -0.098 4.563 4.660 0.002 0.000 0.273 217 W C 1.114 177.565 176.519 -0.113 0.000 1.247 217 W CA 1.136 58.406 57.345 -0.124 0.000 1.288 217 W CB 0.041 29.447 29.460 -0.091 0.000 1.107 217 W HN 0.027 nan 8.180 nan 0.000 0.586 218 T N -0.205 114.294 114.554 -0.092 0.000 2.821 218 T HA -0.199 4.152 4.350 0.002 0.000 0.267 218 T C 1.229 175.903 174.700 -0.043 0.000 1.046 218 T CA 1.826 63.888 62.100 -0.062 0.000 1.139 218 T CB -0.575 68.294 68.868 0.001 0.000 0.871 218 T HN 0.371 nan 8.240 nan 0.000 0.454 219 H N 0.498 119.499 119.070 -0.114 0.000 2.357 219 H HA 0.077 4.634 4.556 0.002 0.000 0.301 219 H C 2.405 177.540 175.328 -0.321 0.000 1.082 219 H CA 0.534 56.475 56.048 -0.178 0.000 1.342 219 H CB -0.104 29.591 29.762 -0.111 0.000 1.389 219 H HN 0.063 nan 8.280 nan 0.000 0.511 220 L N 1.463 122.526 121.223 -0.268 0.000 2.012 220 L HA -0.231 4.110 4.340 0.002 0.000 0.210 220 L C 1.920 178.518 176.870 -0.455 0.000 1.073 220 L CA 1.761 56.333 54.840 -0.446 0.000 0.748 220 L CB -0.675 40.992 42.059 -0.654 0.000 0.891 220 L HN 0.390 nan 8.230 nan 0.000 0.431 221 Q N -0.387 119.121 119.800 -0.487 0.000 2.084 221 Q HA -0.243 4.098 4.340 0.002 0.000 0.202 221 Q C 2.217 178.109 176.000 -0.181 0.000 0.978 221 Q CA 1.434 57.035 55.803 -0.338 0.000 0.844 221 Q CB -0.504 28.066 28.738 -0.281 0.000 0.898 221 Q HN 0.410 nan 8.270 nan 0.000 0.426 222 R N 1.370 121.782 120.500 -0.147 0.000 2.088 222 R HA -0.122 4.219 4.340 0.002 0.000 0.232 222 R C 2.205 178.458 176.300 -0.079 0.000 1.136 222 R CA 1.401 57.454 56.100 -0.079 0.000 0.926 222 R CB -0.859 29.402 30.300 -0.065 0.000 0.837 222 R HN 0.170 nan 8.270 nan 0.000 0.429 223 I N 1.149 121.589 120.570 -0.218 0.000 2.145 223 I HA -0.327 3.844 4.170 0.002 0.000 0.244 223 I C 2.312 178.407 176.117 -0.038 0.000 1.075 223 I CA 1.708 62.851 61.300 -0.262 0.000 1.332 223 I CB -1.206 36.401 38.000 -0.654 0.000 1.033 223 I HN 0.270 nan 8.210 nan 0.000 0.410 224 R N 0.058 120.502 120.500 -0.094 0.000 2.073 224 R HA -0.192 4.148 4.340 0.002 0.000 0.234 224 R C 2.412 178.740 176.300 0.047 0.000 1.134 224 R CA 1.317 57.404 56.100 -0.022 0.000 0.952 224 R CB -0.423 29.823 30.300 -0.089 0.000 0.850 224 R HN 0.171 nan 8.270 nan 0.000 0.433 225 R N 1.452 121.968 120.500 0.027 0.000 2.081 225 R HA -0.126 4.215 4.340 0.002 0.000 0.235 225 R C 1.394 177.768 176.300 0.124 0.000 1.131 225 R CA 1.777 57.913 56.100 0.060 0.000 0.960 225 R CB -0.694 29.629 30.300 0.038 0.000 0.856 225 R HN 0.159 nan 8.270 nan 0.000 0.436 226 D N 0.004 120.513 120.400 0.182 0.000 2.092 226 D HA -0.162 4.479 4.640 0.002 0.000 0.193 226 D C 1.956 178.445 176.300 0.315 0.000 0.994 226 D CA 1.794 55.971 54.000 0.296 0.000 0.828 226 D CB -0.232 40.904 40.800 0.560 0.000 0.963 226 D HN 0.282 nan 8.370 nan 0.000 0.450 227 I N 0.769 121.550 120.570 0.352 0.000 2.163 227 I HA -0.318 3.853 4.170 0.002 0.000 0.243 227 I C 2.439 178.703 176.117 0.246 0.000 1.085 227 I CA 1.198 62.701 61.300 0.337 0.000 1.347 227 I CB -0.353 37.830 38.000 0.305 0.000 1.044 227 I HN 0.051 nan 8.210 nan 0.000 0.408 228 Q N 0.597 120.496 119.800 0.165 0.000 2.096 228 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 228 Q C 1.908 177.965 176.000 0.095 0.000 0.982 228 Q CA 1.960 57.827 55.803 0.107 0.000 0.850 228 Q CB -0.376 28.407 28.738 0.074 0.000 0.901 228 Q HN 0.541 nan 8.270 nan 0.000 0.422 229 N N 0.114 118.886 118.700 0.119 0.000 2.142 229 N HA -0.123 4.618 4.740 0.002 0.000 0.186 229 N C 1.337 176.912 175.510 0.109 0.000 1.023 229 N CA 0.803 53.911 53.050 0.097 0.000 0.852 229 N CB -0.203 38.346 38.487 0.103 0.000 0.998 229 N HN 0.167 nan 8.380 nan 0.000 0.424 230 F N 2.033 121.990 119.950 0.012 0.000 2.161 230 F HA -0.108 4.420 4.527 0.002 0.000 0.300 230 F C 2.070 177.861 175.800 -0.014 0.000 1.089 230 F CA 1.375 59.361 58.000 -0.023 0.000 1.282 230 F CB -0.158 38.809 39.000 -0.056 0.000 1.010 230 F HN -0.104 nan 8.300 nan 0.000 0.485 231 K N 0.594 120.902 120.400 -0.152 0.000 2.001 231 K HA -0.222 4.099 4.320 0.002 0.000 0.208 231 K C 2.176 178.663 176.600 -0.189 0.000 1.048 231 K CA 1.785 57.934 56.287 -0.231 0.000 0.932 231 K CB -0.380 32.093 32.500 -0.046 0.000 0.715 231 K HN 0.580 nan 8.250 nan 0.000 0.437 232 E N 0.074 120.218 120.200 -0.093 0.000 2.204 232 E HA -0.187 4.164 4.350 0.002 0.000 0.194 232 E C 1.353 177.905 176.600 -0.081 0.000 0.989 232 E CA 1.125 57.484 56.400 -0.068 0.000 0.824 232 E CB -0.017 29.667 29.700 -0.026 0.000 0.756 232 E HN 0.404 nan 8.360 nan 0.000 0.477 233 E N 0.355 120.496 120.200 -0.098 0.000 2.285 233 E HA 0.009 4.360 4.350 0.002 0.000 0.194 233 E C 1.106 177.634 176.600 -0.121 0.000 0.997 233 E CA 0.452 56.803 56.400 -0.081 0.000 0.845 233 E CB 0.162 29.837 29.700 -0.041 0.000 0.782 233 E HN 0.287 nan 8.360 nan 0.000 0.491 234 N N -0.254 118.317 118.700 -0.215 0.000 2.187 234 N HA 0.148 4.889 4.740 0.002 0.000 0.212 234 N C -0.132 175.279 175.510 -0.165 0.000 1.152 234 N CA 0.612 53.529 53.050 -0.222 0.000 0.872 234 N CB 1.427 39.671 38.487 -0.405 0.000 1.025 234 N HN 0.010 nan 8.380 nan 0.000 0.514 235 A N 0.855 123.594 122.820 -0.134 0.000 2.745 235 A HA -0.203 4.118 4.320 0.002 0.000 0.296 235 A C 0.030 177.556 177.584 -0.096 0.000 1.500 235 A CA 0.690 52.672 52.037 -0.091 0.000 0.766 235 A CB -2.318 16.645 19.000 -0.062 0.000 1.030 235 A HN 0.309 nan 8.150 nan 0.000 0.489 236 L N -1.495 119.645 121.223 -0.138 0.000 2.360 236 L HA 0.528 4.869 4.340 0.002 0.000 0.271 236 L C 1.051 177.877 176.870 -0.074 0.000 1.057 236 L CA -0.405 54.364 54.840 -0.118 0.000 0.803 236 L CB 1.232 43.174 42.059 -0.196 0.000 1.207 236 L HN 0.389 nan 8.230 nan 0.000 0.445 237 D N -0.614 119.763 120.400 -0.039 0.000 2.463 237 D HA 0.095 4.735 4.640 0.002 0.000 0.237 237 D C -0.251 176.048 176.300 -0.001 0.000 1.013 237 D CA 0.543 54.532 54.000 -0.018 0.000 0.910 237 D CB 0.614 41.409 40.800 -0.009 0.000 1.080 237 D HN 0.354 nan 8.370 nan 0.000 0.498 238 K N 0.667 121.070 120.400 0.006 0.000 2.207 238 K HA 0.706 5.027 4.320 0.002 0.000 0.255 238 K C -1.239 175.388 176.600 0.044 0.000 0.941 238 K CA -0.755 55.549 56.287 0.028 0.000 0.825 238 K CB 3.265 35.787 32.500 0.035 0.000 1.119 238 K HN -0.224 nan 8.250 nan 0.000 0.430 239 V N 3.272 123.230 119.914 0.072 0.000 3.012 239 V HA 0.502 4.623 4.120 0.002 0.000 0.307 239 V C -0.978 175.172 176.094 0.094 0.000 1.166 239 V CA -0.848 61.521 62.300 0.114 0.000 0.974 239 V CB 2.236 34.181 31.823 0.204 0.000 1.040 239 V HN 0.658 nan 8.190 nan 0.000 0.428 240 I N 2.339 122.943 120.570 0.058 0.000 2.828 240 I HA 0.628 4.799 4.170 0.002 0.000 0.302 240 I C -1.157 174.983 176.117 0.037 0.000 1.101 240 I CA -1.105 60.223 61.300 0.047 0.000 1.031 240 I CB 2.507 40.492 38.000 -0.025 0.000 1.231 240 I HN 0.240 nan 8.210 nan 0.000 0.427 241 V N 5.672 125.630 119.914 0.073 0.000 2.378 241 V HA 0.429 4.550 4.120 0.002 0.000 0.288 241 V C -0.550 175.455 176.094 -0.150 0.000 1.016 241 V CA -0.515 61.822 62.300 0.063 0.000 0.840 241 V CB 1.962 33.962 31.823 0.295 0.000 0.994 241 V HN 0.441 nan 8.190 nan 0.000 0.431 242 L N 5.448 126.569 121.223 -0.171 0.000 2.325 242 L HA 0.550 4.891 4.340 0.002 0.000 0.281 242 L C -0.684 176.060 176.870 -0.210 0.000 1.004 242 L CA -0.334 54.366 54.840 -0.233 0.000 0.823 242 L CB 1.232 43.190 42.059 -0.169 0.000 1.236 242 L HN 0.807 nan 8.230 nan 0.000 0.415 243 W N 5.772 126.812 121.300 -0.433 0.000 2.388 243 W HA 0.256 4.917 4.660 0.001 0.000 0.308 243 W C -0.552 175.847 176.519 -0.200 0.000 1.263 243 W CA -0.244 56.914 57.345 -0.312 0.000 1.286 243 W CB 1.380 30.674 29.460 -0.278 0.000 1.294 243 W HN 0.592 nan 8.180 nan 0.000 0.493 244 T N 4.733 118.907 114.554 -0.634 0.000 3.697 244 T HA 0.500 4.851 4.350 0.002 0.000 0.260 244 T C -0.431 173.924 174.700 -0.575 0.000 0.998 244 T CA -0.083 61.763 62.100 -0.424 0.000 1.128 244 T CB -0.884 67.844 68.868 -0.232 0.000 1.082 244 T HN 0.470 nan 8.240 nan 0.000 0.541 245 A N 1.445 123.635 122.820 -1.051 0.000 2.309 245 A HA 0.767 5.088 4.320 0.002 0.000 0.317 245 A C 0.182 177.604 177.584 -0.269 0.000 1.134 245 A CA -0.877 50.703 52.037 -0.763 0.000 0.866 245 A CB 0.646 18.934 19.000 -1.187 0.000 1.329 245 A HN 0.527 nan 8.150 nan 0.000 0.477 246 N N 0.966 119.597 118.700 -0.115 0.000 2.167 246 N HA -0.036 4.705 4.740 0.002 0.000 0.258 246 N C -0.164 175.494 175.510 0.246 0.000 1.241 246 N CA 0.890 53.976 53.050 0.059 0.000 0.829 246 N CB 0.164 38.678 38.487 0.045 0.000 1.072 246 N HN 0.591 nan 8.380 nan 0.000 0.466 247 T N 3.006 117.682 114.554 0.204 0.000 2.799 247 T HA 0.059 4.410 4.350 0.002 0.000 0.296 247 T C 0.676 175.486 174.700 0.183 0.000 0.947 247 T CA -0.139 62.083 62.100 0.204 0.000 1.141 247 T CB 0.433 69.382 68.868 0.135 0.000 0.891 247 T HN 0.316 nan 8.240 nan 0.000 0.533 248 E N 2.014 122.305 120.200 0.152 0.000 2.351 248 E HA 0.337 4.688 4.350 0.002 0.000 0.255 248 E C 0.502 177.195 176.600 0.156 0.000 1.188 248 E CA -1.016 55.492 56.400 0.180 0.000 0.940 248 E CB 0.745 30.504 29.700 0.099 0.000 1.094 248 E HN 0.577 nan 8.360 nan 0.000 0.474 249 R N -0.079 120.562 120.500 0.236 0.000 2.615 249 R HA 0.163 4.504 4.340 0.002 0.000 0.270 249 R C -0.782 175.639 176.300 0.203 0.000 1.081 249 R CA -0.430 55.788 56.100 0.197 0.000 1.154 249 R CB 0.129 30.505 30.300 0.126 0.000 1.063 249 R HN 0.420 nan 8.270 nan 0.000 0.519 250 Y N 0.761 121.107 120.300 0.078 0.000 2.457 250 Y HA 0.152 4.703 4.550 0.001 0.000 0.341 250 Y C 0.539 176.494 175.900 0.091 0.000 1.240 250 Y CA 0.005 58.144 58.100 0.065 0.000 1.437 250 Y CB 1.038 39.522 38.460 0.040 0.000 1.328 250 Y HN 0.477 nan 8.280 nan 0.000 0.588 251 V N 0.682 120.715 119.914 0.197 0.000 2.532 251 V HA 0.487 4.608 4.120 0.002 0.000 0.295 251 V C -0.395 175.802 176.094 0.172 0.000 1.041 251 V CA -1.254 61.160 62.300 0.190 0.000 0.926 251 V CB 1.644 33.566 31.823 0.166 0.000 0.992 251 V HN 0.669 nan 8.190 nan 0.000 0.457 252 E N 3.127 123.411 120.200 0.141 0.000 2.316 252 E HA 0.366 4.717 4.350 0.002 0.000 0.275 252 E C -0.709 175.959 176.600 0.113 0.000 1.029 252 E CA -0.140 56.330 56.400 0.115 0.000 0.871 252 E CB 1.342 31.095 29.700 0.087 0.000 1.022 252 E HN 0.696 nan 8.360 nan 0.000 0.418 253 V N 5.076 125.049 119.914 0.098 0.000 2.348 253 V HA 0.378 4.499 4.120 0.002 0.000 0.270 253 V C -0.313 175.821 176.094 0.066 0.000 1.037 253 V CA -0.280 62.070 62.300 0.083 0.000 0.872 253 V CB 0.540 32.411 31.823 0.080 0.000 1.002 253 V HN 0.742 nan 8.190 nan 0.000 0.464 254 S N 6.209 121.946 115.700 0.061 0.000 2.538 254 S HA 0.692 5.163 4.470 0.002 0.000 0.288 254 S C -2.914 171.700 174.600 0.022 0.000 1.108 254 S CA -1.735 56.492 58.200 0.044 0.000 0.971 254 S CB 2.491 65.725 63.200 0.057 0.000 1.041 254 S HN 0.493 nan 8.310 nan 0.000 0.483 255 P HA 0.320 nan 4.420 nan 0.000 0.268 255 P C 1.065 178.356 177.300 -0.015 0.000 1.205 255 P CA 1.051 64.153 63.100 0.004 0.000 0.771 255 P CB 0.576 32.281 31.700 0.008 0.000 0.858 256 G N 1.307 110.090 108.800 -0.028 0.000 2.258 256 G HA2 -0.269 3.692 3.960 0.002 0.000 0.233 256 G HA3 -0.269 3.692 3.960 0.002 0.000 0.233 256 G C 0.640 175.481 174.900 -0.098 0.000 1.006 256 G CA 0.254 45.323 45.100 -0.052 0.000 0.620 256 G HN 0.404 nan 8.290 nan 0.000 0.511 257 V N 1.246 121.096 119.914 -0.107 0.000 2.502 257 V HA 0.189 4.310 4.120 0.002 0.000 0.234 257 V C 1.690 177.721 176.094 -0.104 0.000 1.072 257 V CA 2.023 64.207 62.300 -0.194 0.000 1.094 257 V CB -0.239 31.477 31.823 -0.179 0.000 0.761 257 V HN 0.751 nan 8.190 nan 0.000 0.489 258 N N -0.226 118.456 118.700 -0.030 0.000 2.305 258 N HA 0.008 4.749 4.740 0.002 0.000 0.248 258 N C 0.569 176.092 175.510 0.021 0.000 1.290 258 N CA 0.425 53.479 53.050 0.007 0.000 0.873 258 N CB 0.238 38.748 38.487 0.039 0.000 1.261 258 N HN 0.528 nan 8.380 nan 0.000 0.504 259 D N 1.183 121.591 120.400 0.013 0.000 2.183 259 D HA -0.113 4.528 4.640 0.002 0.000 0.203 259 D C 0.908 177.225 176.300 0.029 0.000 0.969 259 D CA 1.286 55.301 54.000 0.025 0.000 0.842 259 D CB -0.092 40.719 40.800 0.018 0.000 0.957 259 D HN 0.319 nan 8.370 nan 0.000 0.484 260 T N -4.092 110.473 114.554 0.018 0.000 2.888 260 T HA 0.405 4.756 4.350 0.002 0.000 0.288 260 T C 1.131 175.840 174.700 0.015 0.000 1.063 260 T CA -0.684 61.429 62.100 0.022 0.000 1.010 260 T CB 2.182 71.058 68.868 0.014 0.000 1.214 260 T HN -0.066 nan 8.240 nan 0.000 0.533 261 M N 0.496 120.107 119.600 0.017 0.000 2.065 261 M HA -0.079 4.402 4.480 0.002 0.000 0.259 261 M C 1.919 178.211 176.300 -0.014 0.000 1.069 261 M CA 2.129 57.431 55.300 0.003 0.000 1.110 261 M CB -0.510 32.084 32.600 -0.010 0.000 1.328 261 M HN 0.786 nan 8.290 nan 0.000 0.405 262 E N 1.090 121.276 120.200 -0.023 0.000 2.097 262 E HA -0.197 4.154 4.350 0.002 0.000 0.196 262 E C 1.545 178.122 176.600 -0.038 0.000 1.000 262 E CA 1.996 58.374 56.400 -0.036 0.000 0.804 262 E CB -0.512 29.167 29.700 -0.034 0.000 0.740 262 E HN 0.624 nan 8.360 nan 0.000 0.454 263 N N -0.461 118.220 118.700 -0.033 0.000 2.309 263 N HA -0.089 4.652 4.740 0.002 0.000 0.182 263 N C 1.518 177.002 175.510 -0.044 0.000 1.018 263 N CA 0.502 53.523 53.050 -0.047 0.000 0.876 263 N CB -0.104 38.356 38.487 -0.046 0.000 0.972 263 N HN 0.096 nan 8.380 nan 0.000 0.434 264 L N 0.427 121.641 121.223 -0.015 0.000 2.007 264 L HA 0.058 4.399 4.340 0.002 0.000 0.205 264 L C 1.714 178.602 176.870 0.031 0.000 1.073 264 L CA 1.270 56.115 54.840 0.007 0.000 0.744 264 L CB -0.443 41.629 42.059 0.021 0.000 0.898 264 L HN 0.112 nan 8.230 nan 0.000 0.435 265 L N -0.612 120.636 121.223 0.041 0.000 2.127 265 L HA -0.243 4.098 4.340 0.002 0.000 0.211 265 L C 2.594 179.481 176.870 0.028 0.000 1.089 265 L CA 1.189 56.088 54.840 0.098 0.000 0.757 265 L CB -0.502 41.606 42.059 0.081 0.000 0.899 265 L HN 0.445 nan 8.230 nan 0.000 0.434 266 Q N -0.078 119.700 119.800 -0.036 0.000 1.994 266 Q HA -0.136 4.205 4.340 0.002 0.000 0.198 266 Q C 2.342 178.314 176.000 -0.047 0.000 0.976 266 Q CA 2.117 57.871 55.803 -0.083 0.000 0.828 266 Q CB -0.256 28.430 28.738 -0.088 0.000 0.894 266 Q HN 0.291 nan 8.270 nan 0.000 0.432 267 S N 0.234 115.911 115.700 -0.039 0.000 2.407 267 S HA -0.180 4.291 4.470 0.002 0.000 0.235 267 S C 1.818 176.471 174.600 0.088 0.000 1.036 267 S CA 1.441 59.635 58.200 -0.009 0.000 1.013 267 S CB -0.448 62.714 63.200 -0.064 0.000 0.820 267 S HN 0.404 nan 8.310 nan 0.000 0.476 268 I N 0.805 121.439 120.570 0.106 0.000 2.252 268 I HA -0.164 4.007 4.170 0.002 0.000 0.245 268 I C 2.391 178.613 176.117 0.176 0.000 1.102 268 I CA 1.176 62.580 61.300 0.174 0.000 1.385 268 I CB -0.236 37.928 38.000 0.273 0.000 1.064 268 I HN 0.188 nan 8.210 nan 0.000 0.414 269 K N 0.730 121.183 120.400 0.088 0.000 2.288 269 K HA -0.056 4.265 4.320 0.002 0.000 0.201 269 K C 1.335 177.912 176.600 -0.039 0.000 1.048 269 K CA 1.025 57.284 56.287 -0.047 0.000 0.956 269 K CB -0.110 32.190 32.500 -0.333 0.000 0.746 269 K HN 0.426 nan 8.250 nan 0.000 0.461 270 N N 0.698 119.391 118.700 -0.012 0.000 2.336 270 N HA -0.046 4.695 4.740 0.002 0.000 0.189 270 N C -0.931 174.596 175.510 0.028 0.000 1.113 270 N CA -0.045 53.004 53.050 -0.002 0.000 0.858 270 N CB 0.481 38.969 38.487 0.003 0.000 0.970 270 N HN 0.022 nan 8.380 nan 0.000 0.471 271 D N 0.681 121.105 120.400 0.039 0.000 2.699 271 D HA -0.198 4.443 4.640 0.002 0.000 0.239 271 D C -0.133 176.192 176.300 0.040 0.000 1.136 271 D CA 0.911 54.920 54.000 0.014 0.000 0.668 271 D CB -1.809 38.971 40.800 -0.035 0.000 1.060 271 D HN 0.479 nan 8.370 nan 0.000 0.429 272 H N 0.327 119.393 119.070 -0.007 0.000 2.852 272 H HA 0.125 4.682 4.556 0.002 0.000 0.362 272 H C 1.380 176.720 175.328 0.021 0.000 1.122 272 H CA 0.867 56.918 56.048 0.005 0.000 1.419 272 H CB 0.756 30.530 29.762 0.020 0.000 1.401 272 H HN 0.150 nan 8.280 nan 0.000 0.609 273 E N 1.983 121.768 120.200 -0.692 0.000 2.208 273 E HA -0.132 4.219 4.350 0.002 0.000 0.193 273 E C 0.765 177.249 176.600 -0.192 0.000 0.988 273 E CA 0.682 56.837 56.400 -0.408 0.000 0.828 273 E CB 0.230 29.682 29.700 -0.414 0.000 0.763 273 E HN 0.742 nan 8.360 nan 0.000 0.478 274 E N 0.061 120.103 120.200 -0.262 0.000 2.489 274 E HA 0.011 4.362 4.350 0.002 0.000 0.193 274 E C -0.216 176.562 176.600 0.296 0.000 1.057 274 E CA -0.193 56.317 56.400 0.183 0.000 0.866 274 E CB 0.466 30.355 29.700 0.314 0.000 0.916 274 E HN 0.133 nan 8.360 nan 0.000 0.500 275 I N 1.767 122.495 120.570 0.262 0.000 2.312 275 I HA 0.226 4.397 4.170 0.002 0.000 0.291 275 I C 0.418 176.594 176.117 0.098 0.000 1.031 275 I CA -0.286 61.118 61.300 0.172 0.000 1.293 275 I CB 0.530 38.629 38.000 0.166 0.000 1.403 275 I HN -0.101 nan 8.210 nan 0.000 0.484 276 A N 8.935 131.629 122.820 -0.211 0.000 2.288 276 A HA 0.729 5.050 4.320 0.002 0.000 0.328 276 A C -1.834 175.481 177.584 -0.449 0.000 1.123 276 A CA -1.454 50.112 52.037 -0.785 0.000 0.861 276 A CB 0.723 19.059 19.000 -1.107 0.000 1.272 276 A HN 0.452 nan 8.150 nan 0.000 0.490 277 P HA -0.200 nan 4.420 nan 0.000 0.214 277 P C 1.829 179.070 177.300 -0.098 0.000 1.163 277 P CA 2.690 65.571 63.100 -0.364 0.000 0.889 277 P CB 0.010 31.590 31.700 -0.200 0.000 0.790 278 S N -1.805 113.720 115.700 -0.292 0.000 2.383 278 S HA -0.174 4.297 4.470 0.002 0.000 0.229 278 S C 1.913 176.285 174.600 -0.380 0.000 1.030 278 S CA 2.074 60.007 58.200 -0.445 0.000 1.002 278 S CB -2.050 60.464 63.200 -1.143 0.000 0.829 278 S HN 0.113 nan 8.310 nan 0.000 0.467 279 T N 2.693 117.024 114.554 -0.373 0.000 2.759 279 T HA 0.085 4.436 4.350 0.002 0.000 0.269 279 T C 1.712 176.264 174.700 -0.246 0.000 1.042 279 T CA 1.560 63.482 62.100 -0.297 0.000 1.140 279 T CB -0.435 68.317 68.868 -0.195 0.000 0.864 279 T HN 0.433 nan 8.240 nan 0.000 0.455 280 I N -0.340 120.093 120.570 -0.227 0.000 2.286 280 I HA -0.048 4.123 4.170 0.002 0.000 0.245 280 I C 1.968 177.883 176.117 -0.337 0.000 1.104 280 I CA 1.266 62.405 61.300 -0.269 0.000 1.397 280 I CB -0.354 37.462 38.000 -0.308 0.000 1.072 280 I HN 0.185 nan 8.210 nan 0.000 0.417 281 F N 1.122 120.899 119.950 -0.289 0.000 2.186 281 F HA -0.182 4.346 4.527 0.002 0.000 0.299 281 F C 2.622 178.207 175.800 -0.359 0.000 1.090 281 F CA 1.324 59.176 58.000 -0.247 0.000 1.307 281 F CB -0.392 38.595 39.000 -0.023 0.000 1.019 281 F HN 0.002 nan 8.300 nan 0.000 0.489 282 A N -0.045 122.460 122.820 -0.526 0.000 1.855 282 A HA -0.051 4.270 4.320 0.002 0.000 0.215 282 A C 2.379 179.747 177.584 -0.359 0.000 1.191 282 A CA 1.566 53.031 52.037 -0.953 0.000 0.613 282 A CB -1.319 17.127 19.000 -0.924 0.000 0.829 282 A HN 0.288 nan 8.150 nan 0.000 0.442 283 A N -0.070 122.604 122.820 -0.243 0.000 1.908 283 A HA 0.140 4.461 4.320 0.002 0.000 0.218 283 A C 2.487 179.999 177.584 -0.120 0.000 1.181 283 A CA 2.243 54.200 52.037 -0.135 0.000 0.627 283 A CB -1.077 17.853 19.000 -0.116 0.000 0.818 283 A HN 1.008 nan 8.150 nan 0.000 0.445 284 A N -0.406 122.316 122.820 -0.163 0.000 1.834 284 A HA -0.107 4.214 4.320 0.002 0.000 0.216 284 A C 2.408 179.977 177.584 -0.026 0.000 1.203 284 A CA 2.230 54.186 52.037 -0.135 0.000 0.621 284 A CB -1.332 17.550 19.000 -0.196 0.000 0.841 284 A HN 0.490 nan 8.150 nan 0.000 0.446 285 S N 0.078 115.807 115.700 0.048 0.000 2.390 285 S HA -0.272 4.199 4.470 0.002 0.000 0.234 285 S C 1.795 176.462 174.600 0.111 0.000 1.063 285 S CA 2.001 60.294 58.200 0.154 0.000 1.108 285 S CB -0.818 62.572 63.200 0.318 0.000 0.975 285 S HN 0.502 nan 8.310 nan 0.000 0.442 286 I N 1.099 121.712 120.570 0.071 0.000 2.142 286 I HA -0.197 3.974 4.170 0.002 0.000 0.240 286 I C 2.108 178.255 176.117 0.050 0.000 1.078 286 I CA 1.266 62.606 61.300 0.066 0.000 1.343 286 I CB -0.511 37.519 38.000 0.050 0.000 1.046 286 I HN 0.229 nan 8.210 nan 0.000 0.405 287 L N 0.225 121.464 121.223 0.026 0.000 2.191 287 L HA -0.178 4.163 4.340 0.002 0.000 0.212 287 L C 2.341 179.230 176.870 0.031 0.000 1.103 287 L CA 0.945 55.800 54.840 0.025 0.000 0.769 287 L CB -0.447 41.608 42.059 -0.007 0.000 0.908 287 L HN 0.215 nan 8.230 nan 0.000 0.438 288 E N 0.450 120.672 120.200 0.036 0.000 2.435 288 E HA 0.029 4.380 4.350 0.002 0.000 0.195 288 E C 1.272 177.907 176.600 0.058 0.000 1.029 288 E CA 0.564 56.995 56.400 0.051 0.000 0.865 288 E CB 0.058 29.802 29.700 0.073 0.000 0.833 288 E HN 0.335 nan 8.360 nan 0.000 0.510 289 G N 0.390 109.225 108.800 0.058 0.000 2.182 289 G HA2 -0.219 3.742 3.960 0.002 0.000 0.248 289 G HA3 -0.219 3.742 3.960 0.002 0.000 0.248 289 G C 0.070 175.003 174.900 0.054 0.000 1.042 289 G CA 0.401 45.526 45.100 0.043 0.000 0.775 289 G HN 0.674 nan 8.290 nan 0.000 0.501 290 V N -2.856 117.118 119.914 0.101 0.000 2.555 290 V HA 0.900 5.021 4.120 0.002 0.000 0.302 290 V C -2.200 174.001 176.094 0.179 0.000 1.038 290 V CA -3.003 59.373 62.300 0.128 0.000 0.887 290 V CB 2.270 34.189 31.823 0.160 0.000 0.991 290 V HN 0.027 nan 8.190 nan 0.000 0.434 291 P HA 0.154 nan 4.420 nan 0.000 0.264 291 P C -1.596 175.876 177.300 0.286 0.000 1.183 291 P CA 0.584 63.840 63.100 0.261 0.000 0.763 291 P CB -0.064 31.801 31.700 0.274 0.000 0.807 292 Y N 3.982 124.399 120.300 0.194 0.000 2.361 292 Y HA 0.558 5.109 4.550 0.002 0.000 0.337 292 Y C -0.935 175.128 175.900 0.271 0.000 0.965 292 Y CA -0.861 57.375 58.100 0.228 0.000 1.091 292 Y CB 0.984 39.603 38.460 0.266 0.000 1.182 292 Y HN 0.189 nan 8.280 nan 0.000 0.450 293 I N 6.138 126.611 120.570 -0.161 0.000 2.378 293 I HA 0.271 4.442 4.170 0.002 0.000 0.291 293 I C -0.355 175.689 176.117 -0.123 0.000 0.992 293 I CA -0.708 60.584 61.300 -0.013 0.000 1.154 293 I CB 1.704 39.684 38.000 -0.034 0.000 1.315 293 I HN 0.671 nan 8.210 nan 0.000 0.448 294 N N 5.029 123.829 118.700 0.167 0.000 2.602 294 N HA 0.160 4.901 4.740 0.002 0.000 0.238 294 N C 0.983 176.574 175.510 0.134 0.000 1.084 294 N CA -0.238 52.873 53.050 0.102 0.000 0.952 294 N CB 0.938 39.441 38.487 0.027 0.000 1.244 294 N HN 0.949 nan 8.380 nan 0.000 0.512 295 G N 1.385 110.291 108.800 0.177 0.000 2.990 295 G HA2 -0.033 3.928 3.960 0.002 0.000 0.206 295 G HA3 -0.033 3.928 3.960 0.002 0.000 0.206 295 G C 0.056 175.070 174.900 0.190 0.000 1.169 295 G CA 0.125 45.317 45.100 0.154 0.000 0.819 295 G HN 0.430 nan 8.290 nan 0.000 0.517 296 S N -0.371 115.461 115.700 0.220 0.000 2.638 296 S HA 0.496 4.967 4.470 0.002 0.000 0.302 296 S C -1.611 173.016 174.600 0.046 0.000 1.096 296 S CA -1.025 57.277 58.200 0.170 0.000 0.953 296 S CB 2.746 66.138 63.200 0.320 0.000 1.107 296 S HN -0.066 nan 8.310 nan 0.000 0.503 297 P HA -0.100 nan 4.420 nan 0.000 0.221 297 P C 0.366 177.586 177.300 -0.134 0.000 1.150 297 P CA 0.770 63.888 63.100 0.029 0.000 0.800 297 P CB -0.112 31.649 31.700 0.103 0.000 0.787 298 Q N 2.152 121.784 119.800 -0.279 0.000 2.540 298 Q HA -0.047 4.293 4.340 0.002 0.000 0.256 298 Q C 0.222 175.821 176.000 -0.669 0.000 1.084 298 Q CA 0.472 55.874 55.803 -0.668 0.000 0.956 298 Q CB -0.410 28.048 28.738 -0.466 0.000 1.303 298 Q HN 0.200 nan 8.270 nan 0.000 0.509 299 N N 0.687 118.878 118.700 -0.847 0.000 3.322 299 N HA -0.023 4.718 4.740 0.002 0.000 0.290 299 N C 0.629 175.962 175.510 -0.295 0.000 1.297 299 N CA 0.367 53.184 53.050 -0.388 0.000 1.167 299 N CB 0.394 38.789 38.487 -0.154 0.000 1.434 299 N HN 0.758 nan 8.380 nan 0.000 0.526 300 T N -1.970 112.320 114.554 -0.440 0.000 2.915 300 T HA -0.016 4.335 4.350 0.002 0.000 0.269 300 T C 0.519 174.990 174.700 -0.382 0.000 1.071 300 T CA 0.434 62.233 62.100 -0.501 0.000 1.132 300 T CB -0.657 67.749 68.868 -0.769 0.000 0.878 300 T HN 0.300 nan 8.240 nan 0.000 0.479 301 F N 4.044 123.936 119.950 -0.097 0.000 2.659 301 F HA 0.351 4.879 4.527 0.001 0.000 0.360 301 F C 0.878 176.669 175.800 -0.016 0.000 1.218 301 F CA -1.318 56.653 58.000 -0.048 0.000 1.317 301 F CB -0.258 38.735 39.000 -0.012 0.000 1.697 301 F HN 0.073 nan 8.300 nan 0.000 0.637 302 V N 0.011 120.003 119.914 0.131 0.000 3.185 302 V HA 0.120 4.241 4.120 0.002 0.000 0.305 302 V C -1.232 174.929 176.094 0.111 0.000 1.090 302 V CA -1.423 60.939 62.300 0.103 0.000 1.107 302 V CB 0.533 32.395 31.823 0.066 0.000 1.061 302 V HN 0.150 nan 8.190 nan 0.000 0.480 303 P HA -0.152 nan 4.420 nan 0.000 0.215 303 P C 1.621 178.966 177.300 0.075 0.000 1.157 303 P CA 2.412 65.563 63.100 0.085 0.000 0.874 303 P CB -0.244 31.500 31.700 0.073 0.000 0.790 304 G N 0.136 108.973 108.800 0.062 0.000 2.442 304 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 304 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 304 G C 1.584 176.516 174.900 0.054 0.000 1.141 304 G CA 0.645 45.774 45.100 0.048 0.000 0.763 304 G HN 0.245 nan 8.290 nan 0.000 0.554 305 L N 0.777 122.040 121.223 0.067 0.000 2.056 305 L HA 0.040 4.381 4.340 0.002 0.000 0.207 305 L C 2.968 179.892 176.870 0.091 0.000 1.078 305 L CA 1.266 56.152 54.840 0.077 0.000 0.749 305 L CB -0.493 41.626 42.059 0.099 0.000 0.901 305 L HN 0.083 nan 8.230 nan 0.000 0.433 306 V N -0.237 119.735 119.914 0.097 0.000 2.287 306 V HA -0.371 3.750 4.120 0.002 0.000 0.248 306 V C 2.575 178.704 176.094 0.058 0.000 1.053 306 V CA 2.126 64.459 62.300 0.055 0.000 1.027 306 V CB -0.872 30.989 31.823 0.063 0.000 0.646 306 V HN 0.563 nan 8.190 nan 0.000 0.447 307 Q N -0.783 119.064 119.800 0.077 0.000 2.112 307 Q HA -0.271 4.070 4.340 0.002 0.000 0.206 307 Q C 2.305 178.365 176.000 0.099 0.000 0.987 307 Q CA 1.936 57.794 55.803 0.092 0.000 0.858 307 Q CB -0.401 28.385 28.738 0.081 0.000 0.905 307 Q HN 0.549 nan 8.270 nan 0.000 0.420 308 L N 0.653 121.918 121.223 0.072 0.000 2.046 308 L HA -0.140 4.201 4.340 0.002 0.000 0.208 308 L C 2.218 179.142 176.870 0.091 0.000 1.077 308 L CA 2.008 56.889 54.840 0.067 0.000 0.747 308 L CB -0.752 41.328 42.059 0.036 0.000 0.896 308 L HN 0.125 nan 8.230 nan 0.000 0.432 309 A N -0.664 122.190 122.820 0.057 0.000 1.883 309 A HA -0.257 4.064 4.320 0.002 0.000 0.217 309 A C 2.152 179.751 177.584 0.025 0.000 1.186 309 A CA 2.035 54.089 52.037 0.028 0.000 0.624 309 A CB -0.675 18.302 19.000 -0.038 0.000 0.822 309 A HN 0.632 nan 8.150 nan 0.000 0.444 310 E N -1.498 118.722 120.200 0.033 0.000 2.047 310 E HA -0.209 4.142 4.350 0.002 0.000 0.191 310 E C 2.128 178.780 176.600 0.086 0.000 0.987 310 E CA 1.037 57.467 56.400 0.049 0.000 0.799 310 E CB -0.406 29.361 29.700 0.112 0.000 0.752 310 E HN 0.796 nan 8.360 nan 0.000 0.449 311 H N 1.536 120.628 119.070 0.036 0.000 2.290 311 H HA -0.108 4.449 4.556 0.002 0.000 0.298 311 H C 1.687 177.029 175.328 0.024 0.000 1.087 311 H CA 1.467 57.536 56.048 0.035 0.000 1.291 311 H CB 0.277 30.060 29.762 0.036 0.000 1.369 311 H HN 0.075 nan 8.280 nan 0.000 0.492 312 E N 0.264 120.622 120.200 0.263 0.000 2.347 312 E HA -0.001 4.350 4.350 0.002 0.000 0.196 312 E C 1.088 177.710 176.600 0.036 0.000 1.008 312 E CA 0.736 57.236 56.400 0.167 0.000 0.852 312 E CB -0.429 29.358 29.700 0.144 0.000 0.783 312 E HN 0.693 nan 8.360 nan 0.000 0.505 313 G N 1.992 110.803 108.800 0.017 0.000 2.351 313 G HA2 -0.250 3.711 3.960 0.002 0.000 0.297 313 G HA3 -0.250 3.711 3.960 0.002 0.000 0.297 313 G C -0.070 174.797 174.900 -0.056 0.000 1.054 313 G CA 0.841 45.929 45.100 -0.020 0.000 1.123 313 G HN 0.164 nan 8.290 nan 0.000 0.512 314 T N 0.209 114.751 114.554 -0.021 0.000 2.863 314 T HA 0.562 4.913 4.350 0.002 0.000 0.285 314 T C 0.466 175.220 174.700 0.090 0.000 1.009 314 T CA -0.480 61.604 62.100 -0.026 0.000 0.989 314 T CB 1.002 69.890 68.868 0.033 0.000 1.004 314 T HN 0.258 nan 8.240 nan 0.000 0.455 315 F N 3.397 123.362 119.950 0.026 0.000 2.553 315 F HA 0.424 4.952 4.527 0.002 0.000 0.356 315 F C 0.838 176.642 175.800 0.007 0.000 1.142 315 F CA -0.573 57.431 58.000 0.006 0.000 1.322 315 F CB 0.488 39.514 39.000 0.044 0.000 1.126 315 F HN 0.406 nan 8.300 nan 0.000 0.599 316 I N 0.544 121.185 120.570 0.117 0.000 2.918 316 I HA 0.915 5.086 4.170 0.002 0.000 0.301 316 I C -1.440 174.593 176.117 -0.141 0.000 1.312 316 I CA -0.882 60.397 61.300 -0.035 0.000 1.007 316 I CB 2.221 40.001 38.000 -0.366 0.000 1.281 316 I HN 0.567 nan 8.210 nan 0.000 0.440 317 A N 2.652 125.436 122.820 -0.060 0.000 2.605 317 A HA 1.021 5.342 4.320 0.002 0.000 0.294 317 A C -0.538 177.165 177.584 0.198 0.000 1.062 317 A CA -0.032 52.001 52.037 -0.007 0.000 0.682 317 A CB 1.389 20.407 19.000 0.031 0.000 1.278 317 A HN 1.925 nan 8.150 nan 0.000 0.410 318 G N -0.284 108.642 108.800 0.209 0.000 2.315 318 G HA2 0.600 4.561 3.960 0.002 0.000 0.294 318 G HA3 0.600 4.561 3.960 0.002 0.000 0.294 318 G C -1.913 173.132 174.900 0.242 0.000 1.300 318 G CA 0.372 45.674 45.100 0.337 0.000 0.843 318 G HN 1.573 nan 8.290 nan 0.000 0.527 319 D N 0.514 121.033 120.400 0.199 0.000 4.260 319 D HA 0.165 4.806 4.640 0.002 0.000 0.245 319 D C -0.178 176.187 176.300 0.109 0.000 1.060 319 D CA 1.795 55.867 54.000 0.121 0.000 1.146 319 D CB -0.873 40.007 40.800 0.133 0.000 0.837 319 D HN 0.942 nan 8.370 nan 0.000 0.390 320 D N -0.787 119.672 120.400 0.098 0.000 10.806 320 D HA -0.186 4.455 4.640 0.002 0.000 0.351 320 D C -0.510 175.853 176.300 0.106 0.000 3.130 320 D CA 0.372 54.431 54.000 0.098 0.000 2.646 320 D CB 0.123 40.975 40.800 0.087 0.000 1.204 320 D HN 0.341 nan 8.370 nan 0.000 0.941 321 L N 1.839 123.120 121.223 0.096 0.000 2.272 321 L HA 0.295 4.636 4.340 0.002 0.000 0.289 321 L C 0.957 177.878 176.870 0.085 0.000 1.032 321 L CA -0.595 54.306 54.840 0.101 0.000 0.810 321 L CB 1.349 43.457 42.059 0.082 0.000 1.205 321 L HN 0.174 nan 8.230 nan 0.000 0.422 322 K N 3.423 123.876 120.400 0.088 0.000 2.262 322 K HA 0.343 4.664 4.320 0.002 0.000 0.288 322 K C -0.823 175.795 176.600 0.030 0.000 1.090 322 K CA 0.070 56.378 56.287 0.034 0.000 0.918 322 K CB 0.597 33.084 32.500 -0.023 0.000 1.139 322 K HN 0.593 nan 8.250 nan 0.000 0.462 323 S N 1.971 117.689 115.700 0.029 0.000 2.599 323 S HA 0.541 5.012 4.470 0.002 0.000 0.287 323 S C 0.475 175.087 174.600 0.020 0.000 1.105 323 S CA -0.293 57.927 58.200 0.033 0.000 0.899 323 S CB 1.663 64.894 63.200 0.051 0.000 1.100 323 S HN 0.901 nan 8.310 nan 0.000 0.482 324 G N 2.266 111.080 108.800 0.023 0.000 2.674 324 G HA2 -0.456 3.505 3.960 0.002 0.000 0.367 324 G HA3 -0.456 3.505 3.960 0.002 0.000 0.367 324 G C 1.142 176.051 174.900 0.015 0.000 1.087 324 G CA 1.590 46.703 45.100 0.020 0.000 0.898 324 G HN 0.743 nan 8.290 nan 0.000 0.652 325 Q N 0.230 120.038 119.800 0.013 0.000 2.217 325 Q HA -0.214 4.127 4.340 0.002 0.000 0.209 325 Q C 2.761 178.779 176.000 0.029 0.000 0.988 325 Q CA 3.205 59.018 55.803 0.016 0.000 0.878 325 Q CB -0.447 28.289 28.738 -0.004 0.000 0.909 325 Q HN 0.843 nan 8.270 nan 0.000 0.424 326 T N -2.835 111.731 114.554 0.020 0.000 3.043 326 T HA 0.050 4.401 4.350 0.002 0.000 0.263 326 T C 1.530 176.229 174.700 -0.002 0.000 1.094 326 T CA 0.634 62.747 62.100 0.021 0.000 1.127 326 T CB 0.134 69.012 68.868 0.017 0.000 0.905 326 T HN 0.201 nan 8.240 nan 0.000 0.490 327 K N 0.357 120.744 120.400 -0.022 0.000 2.020 327 K HA 0.263 4.584 4.320 0.002 0.000 0.206 327 K C 1.952 178.537 176.600 -0.024 0.000 1.038 327 K CA 0.440 56.687 56.287 -0.066 0.000 0.947 327 K CB -0.441 32.004 32.500 -0.091 0.000 0.744 327 K HN 0.075 nan 8.250 nan 0.000 0.442 328 L N 2.291 123.516 121.223 0.003 0.000 2.450 328 L HA -0.188 4.153 4.340 0.002 0.000 0.225 328 L C 1.980 178.885 176.870 0.059 0.000 1.145 328 L CA 1.644 56.499 54.840 0.025 0.000 0.801 328 L CB -0.279 41.803 42.059 0.038 0.000 0.924 328 L HN 0.113 nan 8.230 nan 0.000 0.447 329 K N -2.291 118.154 120.400 0.075 0.000 2.276 329 K HA -0.024 4.297 4.320 0.002 0.000 0.198 329 K C 2.218 178.860 176.600 0.071 0.000 1.052 329 K CA 0.791 57.160 56.287 0.136 0.000 0.984 329 K CB 0.131 32.731 32.500 0.166 0.000 0.836 329 K HN 0.229 nan 8.250 nan 0.000 0.490 330 S N 0.195 115.914 115.700 0.031 0.000 2.406 330 S HA -0.054 4.417 4.470 0.002 0.000 0.228 330 S C 1.764 176.367 174.600 0.006 0.000 1.020 330 S CA 1.075 59.280 58.200 0.008 0.000 0.965 330 S CB -0.007 63.176 63.200 -0.027 0.000 0.798 330 S HN 0.191 nan 8.310 nan 0.000 0.488 331 V N 1.964 121.880 119.914 0.004 0.000 2.488 331 V HA -0.000 4.121 4.120 0.002 0.000 0.246 331 V C 2.433 178.548 176.094 0.036 0.000 1.046 331 V CA 0.916 63.225 62.300 0.015 0.000 1.053 331 V CB -0.597 31.224 31.823 -0.004 0.000 0.679 331 V HN 0.417 nan 8.190 nan 0.000 0.458 332 L N 0.612 121.833 121.223 -0.003 0.000 2.027 332 L HA -0.082 4.259 4.340 0.002 0.000 0.206 332 L C 2.641 179.461 176.870 -0.082 0.000 1.074 332 L CA 2.542 57.352 54.840 -0.050 0.000 0.745 332 L CB -1.312 40.638 42.059 -0.183 0.000 0.898 332 L HN 0.360 nan 8.230 nan 0.000 0.433 333 A N -0.872 121.875 122.820 -0.122 0.000 1.902 333 A HA -0.279 4.042 4.320 0.002 0.000 0.217 333 A C 2.160 179.720 177.584 -0.040 0.000 1.181 333 A CA 1.755 53.727 52.037 -0.108 0.000 0.623 333 A CB -0.497 18.477 19.000 -0.043 0.000 0.818 333 A HN 0.491 nan 8.150 nan 0.000 0.443 334 Q N -0.790 119.014 119.800 0.006 0.000 1.975 334 Q HA -0.207 4.134 4.340 0.002 0.000 0.205 334 Q C 1.769 177.784 176.000 0.025 0.000 0.990 334 Q CA 2.356 58.172 55.803 0.022 0.000 0.845 334 Q CB -0.711 28.053 28.738 0.045 0.000 0.913 334 Q HN 0.617 nan 8.270 nan 0.000 0.420 335 F N -0.011 119.906 119.950 -0.055 0.000 2.141 335 F HA -0.260 4.268 4.527 0.002 0.000 0.300 335 F C 1.466 177.232 175.800 -0.056 0.000 1.079 335 F CA 1.363 59.331 58.000 -0.053 0.000 1.264 335 F CB -0.410 38.553 39.000 -0.062 0.000 1.011 335 F HN 0.256 nan 8.300 nan 0.000 0.487 336 L N -0.598 120.398 121.223 -0.378 0.000 2.376 336 L HA -0.050 4.291 4.340 0.002 0.000 0.219 336 L C 2.074 178.770 176.870 -0.291 0.000 1.133 336 L CA 0.836 55.406 54.840 -0.451 0.000 0.816 336 L CB -0.534 41.388 42.059 -0.229 0.000 0.933 336 L HN 0.106 nan 8.230 nan 0.000 0.449 337 V N -1.619 118.188 119.914 -0.179 0.000 2.825 337 V HA -0.056 4.065 4.120 0.002 0.000 0.246 337 V C 1.512 177.536 176.094 -0.115 0.000 1.068 337 V CA 0.712 62.959 62.300 -0.089 0.000 1.088 337 V CB -0.201 31.619 31.823 -0.003 0.000 0.733 337 V HN 0.261 nan 8.190 nan 0.000 0.468 338 D N 0.904 121.216 120.400 -0.146 0.000 2.392 338 D HA 0.027 4.668 4.640 0.002 0.000 0.228 338 D C 1.540 177.743 176.300 -0.162 0.000 1.003 338 D CA 1.115 55.047 54.000 -0.113 0.000 0.917 338 D CB 0.203 40.969 40.800 -0.057 0.000 0.890 338 D HN 0.469 nan 8.370 nan 0.000 0.532 339 A N -1.122 121.544 122.820 -0.257 0.000 2.508 339 A HA 0.533 4.854 4.320 0.002 0.000 0.250 339 A C 1.533 179.008 177.584 -0.181 0.000 1.208 339 A CA 0.437 52.327 52.037 -0.245 0.000 0.960 339 A CB 0.226 18.981 19.000 -0.408 0.000 1.099 339 A HN 0.105 nan 8.150 nan 0.000 0.542 340 G N 0.062 108.768 108.800 -0.156 0.000 2.176 340 G HA2 -0.216 3.745 3.960 0.002 0.000 0.252 340 G HA3 -0.216 3.745 3.960 0.002 0.000 0.252 340 G C -0.031 174.782 174.900 -0.145 0.000 1.024 340 G CA 0.475 45.498 45.100 -0.127 0.000 0.755 340 G HN 0.513 nan 8.290 nan 0.000 0.507 341 I N -0.276 120.196 120.570 -0.163 0.000 2.392 341 I HA 0.348 4.519 4.170 0.002 0.000 0.295 341 I C 0.638 176.684 176.117 -0.118 0.000 0.985 341 I CA -0.737 60.471 61.300 -0.153 0.000 1.221 341 I CB 1.790 39.690 38.000 -0.165 0.000 1.366 341 I HN 0.005 nan 8.210 nan 0.000 0.467 342 K N 8.234 128.553 120.400 -0.135 0.000 2.244 342 K HA 0.323 4.644 4.320 0.002 0.000 0.263 342 K C -2.348 174.264 176.600 0.020 0.000 1.103 342 K CA -1.680 54.540 56.287 -0.112 0.000 0.966 342 K CB 0.673 32.989 32.500 -0.307 0.000 1.429 342 K HN 0.243 nan 8.250 nan 0.000 0.434 343 P HA -0.015 nan 4.420 nan 0.000 0.274 343 P C 0.590 177.996 177.300 0.176 0.000 1.291 343 P CA -0.180 62.993 63.100 0.121 0.000 0.815 343 P CB 1.301 33.061 31.700 0.099 0.000 0.897 344 V N 3.013 123.020 119.914 0.155 0.000 2.261 344 V HA -0.078 4.043 4.120 0.002 0.000 0.235 344 V C 1.563 177.763 176.094 0.178 0.000 1.044 344 V CA 1.622 64.029 62.300 0.179 0.000 1.007 344 V CB -0.768 31.162 31.823 0.179 0.000 0.647 344 V HN 0.583 nan 8.190 nan 0.000 0.462 345 S N -0.425 115.410 115.700 0.225 0.000 2.632 345 S HA 0.590 5.061 4.470 0.002 0.000 0.271 345 S C -0.633 174.041 174.600 0.122 0.000 1.260 345 S CA -0.430 57.876 58.200 0.176 0.000 1.010 345 S CB 0.591 63.910 63.200 0.198 0.000 0.965 345 S HN 0.297 nan 8.310 nan 0.000 0.534 346 I N 2.459 123.047 120.570 0.029 0.000 2.602 346 I HA 0.278 4.449 4.170 0.002 0.000 0.274 346 I C -0.467 175.583 176.117 -0.113 0.000 1.191 346 I CA -0.559 60.671 61.300 -0.115 0.000 1.068 346 I CB 1.191 39.020 38.000 -0.285 0.000 1.274 346 I HN 0.720 nan 8.210 nan 0.000 0.485 347 A N 4.099 126.818 122.820 -0.170 0.000 2.269 347 A HA 0.756 5.077 4.320 0.002 0.000 0.302 347 A C -0.078 177.172 177.584 -0.558 0.000 1.266 347 A CA -0.085 51.789 52.037 -0.273 0.000 0.894 347 A CB 0.462 19.465 19.000 0.006 0.000 1.147 347 A HN 0.528 nan 8.150 nan 0.000 0.537 348 S N 1.330 116.574 115.700 -0.760 0.000 2.482 348 S HA 0.753 5.223 4.470 0.002 0.000 0.303 348 S C -1.315 172.706 174.600 -0.965 0.000 1.091 348 S CA -0.207 57.618 58.200 -0.624 0.000 1.057 348 S CB 0.707 63.773 63.200 -0.224 0.000 1.031 348 S HN 0.539 nan 8.310 nan 0.000 0.485 349 Y N 1.176 121.453 120.300 -0.038 0.000 2.553 349 Y HA 0.577 5.128 4.550 0.001 0.000 0.347 349 Y C 0.027 175.886 175.900 -0.069 0.000 1.019 349 Y CA -1.076 57.005 58.100 -0.031 0.000 1.032 349 Y CB 1.745 40.195 38.460 -0.017 0.000 1.284 349 Y HN 0.623 nan 8.280 nan 0.000 0.466 350 N N -0.247 118.525 118.700 0.120 0.000 2.972 350 N HA 0.675 5.416 4.740 0.002 0.000 0.262 350 N C -2.091 173.460 175.510 0.068 0.000 1.478 350 N CA -1.170 51.874 53.050 -0.010 0.000 0.841 350 N CB 1.934 40.430 38.487 0.014 0.000 1.512 350 N HN 0.783 nan 8.380 nan 0.000 0.548 351 H N -1.361 117.734 119.070 0.042 0.000 3.704 351 H HA 0.349 4.905 4.556 0.001 0.000 0.456 351 H C -2.005 173.322 175.328 -0.002 0.000 1.737 351 H CA -0.963 55.102 56.048 0.029 0.000 1.659 351 H CB -0.884 28.882 29.762 0.008 0.000 2.935 351 H HN 0.586 nan 8.280 nan 0.000 0.408 352 L N 0.348 121.674 121.223 0.172 0.000 2.235 352 L HA 1.040 5.381 4.340 0.002 0.000 0.260 352 L C 0.523 177.380 176.870 -0.021 0.000 1.025 352 L CA -0.769 54.128 54.840 0.095 0.000 0.836 352 L CB 1.808 43.926 42.059 0.098 0.000 1.395 352 L HN 0.774 nan 8.230 nan 0.000 0.443 353 G N -0.623 108.159 108.800 -0.031 0.000 3.274 353 G HA2 0.083 4.044 3.960 0.002 0.000 0.250 353 G HA3 0.083 4.044 3.960 0.002 0.000 0.250 353 G C 0.286 175.242 174.900 0.093 0.000 1.024 353 G CA -0.157 44.853 45.100 -0.149 0.000 0.840 353 G HN 0.732 nan 8.290 nan 0.000 0.522 354 N N 0.063 118.855 118.700 0.153 0.000 2.385 354 N HA 0.015 4.755 4.740 0.002 0.000 0.291 354 N C 0.170 175.793 175.510 0.189 0.000 1.298 354 N CA -0.480 52.654 53.050 0.140 0.000 0.955 354 N CB 0.130 38.658 38.487 0.068 0.000 1.096 354 N HN 0.004 nan 8.380 nan 0.000 0.543 355 N N -0.860 117.889 118.700 0.081 0.000 2.416 355 N HA -0.042 4.699 4.740 0.002 0.000 0.215 355 N C -0.976 174.543 175.510 0.016 0.000 1.208 355 N CA -0.171 52.895 53.050 0.027 0.000 0.834 355 N CB 0.047 38.527 38.487 -0.013 0.000 1.072 355 N HN 0.389 nan 8.380 nan 0.000 0.472 377 I N -1.248 119.345 120.570 0.038 0.000 4.456 377 I HA 0.437 4.607 4.170 0.002 0.000 0.329 377 I C 1.413 177.497 176.117 -0.054 0.000 1.313 377 I CA 0.922 62.217 61.300 -0.007 0.000 1.205 377 I CB 0.578 38.581 38.000 0.006 0.000 1.179 377 I HN 0.234 nan 8.210 nan 0.000 0.419 378 D N 2.564 122.953 120.400 -0.020 0.000 2.224 378 D HA -0.178 4.463 4.640 0.002 0.000 0.205 378 D C 1.689 177.974 176.300 -0.025 0.000 0.965 378 D CA 1.506 55.487 54.000 -0.032 0.000 0.852 378 D CB -0.113 40.689 40.800 0.004 0.000 0.947 378 D HN 0.615 nan 8.370 nan 0.000 0.494 379 D N 0.756 121.155 120.400 -0.001 0.000 2.213 379 D HA -0.078 4.563 4.640 0.002 0.000 0.205 379 D C 1.948 178.244 176.300 -0.006 0.000 0.961 379 D CA 0.347 54.357 54.000 0.017 0.000 0.853 379 D CB -0.348 40.476 40.800 0.041 0.000 0.967 379 D HN 0.273 nan 8.370 nan 0.000 0.496 380 I N 0.714 121.268 120.570 -0.028 0.000 2.406 380 I HA -0.047 4.124 4.170 0.002 0.000 0.249 380 I C 2.543 178.616 176.117 -0.072 0.000 1.122 380 I CA 0.509 61.789 61.300 -0.033 0.000 1.431 380 I CB -0.058 37.922 38.000 -0.033 0.000 1.087 380 I HN -0.068 nan 8.210 nan 0.000 0.424 381 I N 0.692 121.148 120.570 -0.191 0.000 3.444 381 I HA -0.092 4.079 4.170 0.002 0.000 0.287 381 I C 2.092 178.108 176.117 -0.168 0.000 1.302 381 I CA 0.502 61.538 61.300 -0.440 0.000 1.368 381 I CB 0.073 37.660 38.000 -0.687 0.000 1.048 381 I HN 0.143 nan 8.210 nan 0.000 0.487 382 A N -0.456 122.332 122.820 -0.053 0.000 2.167 382 A HA 0.020 4.341 4.320 0.002 0.000 0.208 382 A C 2.240 179.844 177.584 0.033 0.000 1.198 382 A CA 0.649 52.690 52.037 0.006 0.000 0.863 382 A CB -0.295 18.708 19.000 0.005 0.000 0.904 382 A HN 0.487 nan 8.150 nan 0.000 0.484 383 S N -0.068 115.651 115.700 0.031 0.000 2.436 383 S HA 0.024 4.495 4.470 0.002 0.000 0.228 383 S C 0.672 175.303 174.600 0.052 0.000 1.014 383 S CA 0.371 58.590 58.200 0.033 0.000 0.950 383 S CB -0.251 62.962 63.200 0.021 0.000 0.784 383 S HN 0.375 nan 8.310 nan 0.000 0.504 384 N N 1.503 120.260 118.700 0.096 0.000 2.469 384 N HA 0.266 5.007 4.740 0.002 0.000 0.253 384 N C -0.960 174.637 175.510 0.145 0.000 0.970 384 N CA -0.001 53.117 53.050 0.113 0.000 0.940 384 N CB 1.748 40.323 38.487 0.146 0.000 1.128 384 N HN 0.241 nan 8.380 nan 0.000 0.503 385 D N 2.934 123.386 120.400 0.087 0.000 2.369 385 D HA 0.205 4.846 4.640 0.002 0.000 0.211 385 D C 1.425 177.746 176.300 0.035 0.000 1.077 385 D CA 0.235 54.283 54.000 0.080 0.000 0.842 385 D CB 0.361 41.207 40.800 0.077 0.000 0.947 385 D HN 0.599 nan 8.370 nan 0.000 0.509 386 I N -0.438 120.134 120.570 0.003 0.000 3.226 386 I HA 0.006 4.177 4.170 0.002 0.000 0.277 386 I C 1.662 177.719 176.117 -0.101 0.000 1.243 386 I CA 0.379 61.658 61.300 -0.035 0.000 1.459 386 I CB 0.164 38.143 38.000 -0.035 0.000 1.093 386 I HN 0.032 nan 8.210 nan 0.000 0.453 387 L N -0.642 120.485 121.223 -0.161 0.000 2.269 387 L HA 0.079 4.420 4.340 0.002 0.000 0.200 387 L C 0.258 176.799 176.870 -0.548 0.000 1.069 387 L CA 0.506 55.100 54.840 -0.409 0.000 0.804 387 L CB -0.007 41.710 42.059 -0.570 0.000 0.987 387 L HN 0.090 nan 8.230 nan 0.000 0.468 388 Y N 1.424 121.720 120.300 -0.008 0.000 2.944 388 Y HA 0.244 4.795 4.550 0.001 0.000 0.335 388 Y C 0.043 175.946 175.900 0.006 0.000 1.075 388 Y CA -1.217 56.884 58.100 0.001 0.000 1.240 388 Y CB -0.261 38.202 38.460 0.005 0.000 1.167 388 Y HN 0.222 nan 8.280 nan 0.000 0.555 389 N N -1.539 117.211 118.700 0.083 0.000 3.178 389 N HA 0.276 5.017 4.740 0.002 0.000 0.352 389 N C 0.176 175.718 175.510 0.053 0.000 1.423 389 N CA -0.601 52.485 53.050 0.060 0.000 0.698 389 N CB 0.433 38.935 38.487 0.025 0.000 1.400 389 N HN 0.003 nan 8.380 nan 0.000 0.586 390 D N -1.786 118.634 120.400 0.034 0.000 2.277 390 D HA 0.057 4.698 4.640 0.002 0.000 0.209 390 D C 1.212 177.525 176.300 0.021 0.000 0.970 390 D CA 0.634 54.653 54.000 0.030 0.000 0.874 390 D CB 0.197 41.011 40.800 0.023 0.000 0.982 390 D HN 0.287 nan 8.370 nan 0.000 0.504 391 K N 0.368 120.775 120.400 0.011 0.000 2.021 391 K HA 0.008 4.329 4.320 0.002 0.000 0.205 391 K C 1.849 178.450 176.600 0.001 0.000 1.047 391 K CA 0.544 56.834 56.287 0.004 0.000 0.943 391 K CB -0.279 32.219 32.500 -0.003 0.000 0.725 391 K HN 0.097 nan 8.250 nan 0.000 0.439 392 L N -0.459 120.758 121.223 -0.010 0.000 2.179 392 L HA 0.121 4.462 4.340 0.002 0.000 0.208 392 L C 1.096 177.962 176.870 -0.008 0.000 1.096 392 L CA 1.182 56.005 54.840 -0.027 0.000 0.779 392 L CB -0.655 41.363 42.059 -0.068 0.000 0.922 392 L HN 0.458 nan 8.230 nan 0.000 0.443 393 G N -0.089 108.725 108.800 0.023 0.000 2.459 393 G HA2 0.029 3.990 3.960 0.002 0.000 0.685 393 G HA3 0.029 3.990 3.960 0.002 0.000 0.685 393 G C -0.230 174.762 174.900 0.153 0.000 1.303 393 G CA -0.212 44.931 45.100 0.071 0.000 0.907 393 G HN 0.261 nan 8.290 nan 0.000 0.632 394 K N -0.596 119.926 120.400 0.204 0.000 2.972 394 K HA 0.422 4.743 4.320 0.002 0.000 0.187 394 K C -0.015 176.681 176.600 0.161 0.000 1.122 394 K CA -0.650 55.819 56.287 0.303 0.000 1.080 394 K CB 1.124 33.736 32.500 0.186 0.000 0.720 394 K HN 0.537 nan 8.250 nan 0.000 0.429 395 K N 1.215 121.715 120.400 0.167 0.000 2.221 395 K HA 0.556 4.877 4.320 0.002 0.000 0.243 395 K C -1.290 175.370 176.600 0.099 0.000 0.968 395 K CA -0.868 55.474 56.287 0.092 0.000 0.846 395 K CB 2.102 34.653 32.500 0.085 0.000 1.141 395 K HN 0.030 nan 8.250 nan 0.000 0.434 396 V N 2.291 122.241 119.914 0.061 0.000 2.612 396 V HA 0.100 4.221 4.120 0.002 0.000 0.301 396 V C -1.342 174.805 176.094 0.089 0.000 1.059 396 V CA -0.842 61.501 62.300 0.071 0.000 0.886 396 V CB 1.690 33.523 31.823 0.017 0.000 1.007 396 V HN 0.834 nan 8.190 nan 0.000 0.426 397 D N 2.580 123.040 120.400 0.100 0.000 2.608 397 D HA 0.145 4.786 4.640 0.002 0.000 0.224 397 D C 0.144 176.522 176.300 0.130 0.000 1.123 397 D CA 0.287 54.347 54.000 0.100 0.000 1.030 397 D CB -0.166 40.688 40.800 0.090 0.000 1.093 397 D HN 0.633 nan 8.370 nan 0.000 0.497 398 H N 1.636 120.710 119.070 0.007 0.000 2.705 398 H HA 0.351 4.908 4.556 0.002 0.000 0.291 398 H C -0.568 174.738 175.328 -0.037 0.000 1.085 398 H CA -1.024 55.011 56.048 -0.020 0.000 1.357 398 H CB 0.367 30.120 29.762 -0.014 0.000 1.419 398 H HN 0.426 nan 8.280 nan 0.000 0.462 399 C N 7.170 126.510 119.300 0.067 0.000 2.322 399 C HA 0.539 5.000 4.460 0.002 0.000 0.324 399 C C 0.098 174.993 174.990 -0.159 0.000 1.249 399 C CA -1.153 57.833 59.018 -0.054 0.000 1.453 399 C CB -0.792 26.954 27.740 0.010 0.000 2.145 399 C HN 0.572 nan 8.230 nan 0.000 0.466 400 I N 2.726 123.172 120.570 -0.206 0.000 3.244 400 I HA 0.755 4.926 4.170 0.002 0.000 0.314 400 I C 0.303 176.365 176.117 -0.092 0.000 1.043 400 I CA -0.821 60.353 61.300 -0.210 0.000 1.099 400 I CB 1.063 38.944 38.000 -0.199 0.000 1.449 400 I HN 0.610 nan 8.210 nan 0.000 0.625 401 V N 2.564 122.457 119.914 -0.035 0.000 2.915 401 V HA 0.279 4.400 4.120 0.002 0.000 0.273 401 V C -0.977 175.186 176.094 0.115 0.000 1.538 401 V CA -0.372 61.991 62.300 0.106 0.000 0.946 401 V CB 2.427 34.456 31.823 0.344 0.000 1.183 401 V HN 0.541 nan 8.190 nan 0.000 0.446 402 I N 5.088 125.728 120.570 0.117 0.000 2.796 402 I HA 0.344 4.514 4.170 0.002 0.000 0.277 402 I C 0.147 176.360 176.117 0.161 0.000 1.331 402 I CA -0.612 60.764 61.300 0.127 0.000 0.983 402 I CB 1.138 39.195 38.000 0.095 0.000 1.410 402 I HN 0.377 nan 8.210 nan 0.000 0.561 403 K N 1.866 122.380 120.400 0.191 0.000 2.180 403 K HA 0.185 4.506 4.320 0.002 0.000 0.251 403 K C -0.717 176.019 176.600 0.226 0.000 1.014 403 K CA -0.293 56.099 56.287 0.175 0.000 0.913 403 K CB 1.095 33.668 32.500 0.122 0.000 1.008 403 K HN 0.277 nan 8.250 nan 0.000 0.490 404 Y N 2.178 122.504 120.300 0.044 0.000 2.595 404 Y HA 0.152 4.703 4.550 0.002 0.000 0.336 404 Y C -0.276 175.615 175.900 -0.015 0.000 0.996 404 Y CA -0.471 57.648 58.100 0.031 0.000 1.260 404 Y CB 0.422 38.895 38.460 0.022 0.000 1.108 404 Y HN 0.273 nan 8.280 nan 0.000 0.509 405 M N 6.483 125.857 119.600 -0.376 0.000 3.371 405 M HA 0.129 4.610 4.480 0.002 0.000 0.212 405 M C 1.417 177.407 176.300 -0.517 0.000 1.200 405 M CA -0.246 54.800 55.300 -0.422 0.000 1.211 405 M CB 0.619 32.914 32.600 -0.508 0.000 1.210 405 M HN 0.596 nan 8.290 nan 0.000 0.601 406 K N 2.091 121.943 120.400 -0.913 0.000 2.127 406 K HA -0.139 4.181 4.320 0.002 0.000 0.212 406 K C -1.306 175.124 176.600 -0.283 0.000 1.050 406 K CA 1.622 57.485 56.287 -0.707 0.000 0.929 406 K CB -1.162 31.036 32.500 -0.503 0.000 0.715 406 K HN 0.245 nan 8.250 nan 0.000 0.457 407 P HA -0.067 nan 4.420 nan 0.000 0.297 407 P C -0.059 177.189 177.300 -0.086 0.000 1.544 407 P CA 0.571 63.600 63.100 -0.119 0.000 0.798 407 P CB -0.385 31.250 31.700 -0.108 0.000 1.757 408 V N -6.274 113.592 119.914 -0.078 0.000 3.544 408 V HA 0.447 4.568 4.120 0.002 0.000 0.298 408 V C 1.197 177.282 176.094 -0.016 0.000 1.580 408 V CA 0.289 62.574 62.300 -0.026 0.000 1.122 408 V CB -0.217 31.616 31.823 0.017 0.000 0.951 408 V HN 0.355 nan 8.190 nan 0.000 0.448 409 G N 1.930 110.712 108.800 -0.030 0.000 2.634 409 G HA2 -0.463 3.498 3.960 0.002 0.000 0.318 409 G HA3 -0.463 3.498 3.960 0.002 0.000 0.318 409 G C 0.748 175.648 174.900 0.001 0.000 1.207 409 G CA 1.140 46.233 45.100 -0.011 0.000 0.987 409 G HN 0.672 nan 8.290 nan 0.000 0.547 410 D N 1.013 121.418 120.400 0.008 0.000 2.369 410 D HA 0.189 4.829 4.640 0.002 0.000 0.211 410 D C 0.756 177.066 176.300 0.017 0.000 1.077 410 D CA 0.716 54.725 54.000 0.014 0.000 0.842 410 D CB -0.113 40.691 40.800 0.008 0.000 0.947 410 D HN 0.278 nan 8.370 nan 0.000 0.509 411 S N 1.327 117.038 115.700 0.018 0.000 2.515 411 S HA 0.050 4.521 4.470 0.002 0.000 0.285 411 S C 0.180 174.791 174.600 0.018 0.000 1.265 411 S CA 0.151 58.365 58.200 0.022 0.000 1.079 411 S CB 1.109 64.327 63.200 0.031 0.000 0.877 411 S HN 0.064 nan 8.310 nan 0.000 0.493 412 K N 3.570 123.968 120.400 -0.002 0.000 2.367 412 K HA 0.380 4.701 4.320 0.002 0.000 0.263 412 K C -1.029 175.510 176.600 -0.102 0.000 1.000 412 K CA -0.483 55.779 56.287 -0.041 0.000 0.891 412 K CB 1.417 33.902 32.500 -0.025 0.000 1.117 412 K HN 0.378 nan 8.250 nan 0.000 0.443 413 V N 2.576 122.357 119.914 -0.221 0.000 2.465 413 V HA 0.591 4.712 4.120 0.002 0.000 0.279 413 V C -0.078 175.780 176.094 -0.392 0.000 1.045 413 V CA -0.722 61.386 62.300 -0.321 0.000 0.938 413 V CB 1.381 32.979 31.823 -0.375 0.000 0.986 413 V HN 0.787 nan 8.190 nan 0.000 0.467 414 A N 6.610 129.232 122.820 -0.331 0.000 2.414 414 A HA 0.866 5.187 4.320 0.002 0.000 0.286 414 A C -0.831 176.616 177.584 -0.228 0.000 1.073 414 A CA -0.576 51.325 52.037 -0.227 0.000 0.727 414 A CB 1.152 20.073 19.000 -0.131 0.000 1.215 414 A HN 0.773 nan 8.150 nan 0.000 0.430 415 M N 1.826 121.353 119.600 -0.122 0.000 2.294 415 M HA 0.499 4.980 4.480 0.002 0.000 0.335 415 M C -1.488 174.798 176.300 -0.025 0.000 1.079 415 M CA -0.186 55.092 55.300 -0.037 0.000 0.982 415 M CB 2.044 34.693 32.600 0.082 0.000 1.651 415 M HN 0.638 nan 8.290 nan 0.000 0.437 416 D N 1.761 122.116 120.400 -0.075 0.000 2.863 416 D HA 0.380 5.021 4.640 0.002 0.000 0.245 416 D C -1.360 174.744 176.300 -0.326 0.000 1.211 416 D CA -0.493 53.357 54.000 -0.251 0.000 0.888 416 D CB 1.869 42.510 40.800 -0.265 0.000 1.483 416 D HN 0.483 nan 8.370 nan 0.000 0.533 417 E N 1.699 121.657 120.200 -0.405 0.000 2.241 417 E HA 0.329 4.680 4.350 0.002 0.000 0.263 417 E C -1.317 175.088 176.600 -0.325 0.000 0.882 417 E CA -0.828 55.419 56.400 -0.255 0.000 0.769 417 E CB 1.017 30.707 29.700 -0.018 0.000 1.185 417 E HN 0.351 nan 8.360 nan 0.000 0.415 418 Y N 2.273 122.627 120.300 0.090 0.000 2.341 418 Y HA 0.313 4.864 4.550 0.001 0.000 0.337 418 Y C -0.604 175.410 175.900 0.191 0.000 1.014 418 Y CA -1.001 57.159 58.100 0.100 0.000 1.111 418 Y CB 0.806 39.302 38.460 0.060 0.000 1.194 418 Y HN 0.470 nan 8.280 nan 0.000 0.462 419 Y N 2.653 123.060 120.300 0.179 0.000 2.919 419 Y HA 0.495 5.045 4.550 0.001 0.000 0.341 419 Y C -0.258 175.746 175.900 0.174 0.000 1.045 419 Y CA -1.009 57.178 58.100 0.146 0.000 1.218 419 Y CB 0.100 38.609 38.460 0.082 0.000 1.137 419 Y HN 0.659 nan 8.280 nan 0.000 0.577 420 S N 2.545 118.242 115.700 -0.005 0.000 2.655 420 S HA 0.249 4.720 4.470 0.002 0.000 0.265 420 S C -0.438 174.051 174.600 -0.185 0.000 1.240 420 S CA -0.787 57.377 58.200 -0.060 0.000 0.986 420 S CB 1.076 64.258 63.200 -0.029 0.000 0.985 420 S HN 0.705 nan 8.310 nan 0.000 0.562 421 E N 0.355 120.448 120.200 -0.179 0.000 2.183 421 E HA 0.547 4.898 4.350 0.002 0.000 0.271 421 E C -1.223 175.213 176.600 -0.273 0.000 0.919 421 E CA -0.451 55.755 56.400 -0.324 0.000 0.781 421 E CB 0.704 30.243 29.700 -0.269 0.000 1.140 421 E HN 0.421 nan 8.360 nan 0.000 0.402 422 L N 3.273 124.303 121.223 -0.323 0.000 2.298 422 L HA 0.499 4.840 4.340 0.002 0.000 0.268 422 L C 0.481 177.236 176.870 -0.192 0.000 1.010 422 L CA -1.439 53.277 54.840 -0.208 0.000 0.812 422 L CB 1.387 43.352 42.059 -0.155 0.000 1.331 422 L HN 0.662 nan 8.230 nan 0.000 0.450 423 M N 0.288 119.808 119.600 -0.135 0.000 2.250 423 M HA 0.238 4.719 4.480 0.002 0.000 0.325 423 M C 0.191 176.429 176.300 -0.103 0.000 1.084 423 M CA 0.084 55.318 55.300 -0.111 0.000 1.161 423 M CB 0.164 32.715 32.600 -0.082 0.000 1.481 423 M HN 0.466 nan 8.290 nan 0.000 0.449 424 L N 2.056 123.227 121.223 -0.087 0.000 3.678 424 L HA -0.285 4.056 4.340 0.002 0.000 0.425 424 L C 1.013 177.839 176.870 -0.074 0.000 1.240 424 L CA 0.745 55.544 54.840 -0.067 0.000 0.876 424 L CB -2.682 39.349 42.059 -0.046 0.000 1.766 424 L HN 1.354 nan 8.230 nan 0.000 0.917 425 G N -1.805 106.926 108.800 -0.114 0.000 2.205 425 G HA2 -0.236 3.725 3.960 0.002 0.000 0.261 425 G HA3 -0.236 3.725 3.960 0.002 0.000 0.261 425 G C 0.668 175.455 174.900 -0.187 0.000 0.980 425 G CA 0.294 45.322 45.100 -0.121 0.000 0.632 425 G HN 1.113 nan 8.290 nan 0.000 0.533 426 G N -0.868 107.821 108.800 -0.186 0.000 2.634 426 G HA2 0.564 4.524 3.960 0.002 0.000 0.255 426 G HA3 0.564 4.524 3.960 0.002 0.000 0.255 426 G C -0.420 174.244 174.900 -0.393 0.000 1.205 426 G CA 0.142 45.153 45.100 -0.149 0.000 0.884 426 G HN 0.640 nan 8.290 nan 0.000 0.549 427 H N -1.506 117.508 119.070 -0.093 0.000 2.928 427 H HA 0.427 4.984 4.556 0.001 0.000 0.371 427 H C -0.281 174.977 175.328 -0.117 0.000 1.186 427 H CA -0.671 55.249 56.048 -0.213 0.000 1.134 427 H CB 1.936 31.453 29.762 -0.409 0.000 1.824 427 H HN 0.568 nan 8.280 nan 0.000 0.554 428 N N 0.533 119.229 118.700 -0.008 0.000 2.335 428 N HA 0.487 5.228 4.740 0.002 0.000 0.304 428 N C -1.207 174.398 175.510 0.159 0.000 1.135 428 N CA -0.697 52.392 53.050 0.065 0.000 0.817 428 N CB 1.618 40.124 38.487 0.031 0.000 1.294 428 N HN 0.408 nan 8.380 nan 0.000 0.497 429 R N 3.548 124.174 120.500 0.209 0.000 2.507 429 R HA 0.430 4.771 4.340 0.002 0.000 0.298 429 R C -1.424 175.007 176.300 0.219 0.000 1.087 429 R CA -0.357 55.909 56.100 0.277 0.000 0.917 429 R CB 0.630 31.099 30.300 0.282 0.000 1.173 429 R HN 0.514 nan 8.270 nan 0.000 0.472 430 I N 2.089 122.819 120.570 0.267 0.000 2.474 430 I HA 0.409 4.580 4.170 0.002 0.000 0.294 430 I C -0.262 176.044 176.117 0.314 0.000 1.005 430 I CA -0.725 60.737 61.300 0.271 0.000 1.113 430 I CB 2.309 40.469 38.000 0.266 0.000 1.289 430 I HN 0.451 nan 8.210 nan 0.000 0.436 431 S N 6.333 122.167 115.700 0.224 0.000 2.513 431 S HA 0.662 5.133 4.470 0.002 0.000 0.299 431 S C -0.434 174.279 174.600 0.188 0.000 1.087 431 S CA -0.569 57.737 58.200 0.177 0.000 1.012 431 S CB 1.919 65.200 63.200 0.136 0.000 1.044 431 S HN 0.372 nan 8.310 nan 0.000 0.485 432 I N 3.201 123.869 120.570 0.163 0.000 2.437 432 I HA 0.239 4.410 4.170 0.002 0.000 0.279 432 I C -0.475 175.714 176.117 0.120 0.000 1.028 432 I CA -0.409 60.985 61.300 0.155 0.000 1.142 432 I CB 0.884 38.990 38.000 0.177 0.000 1.266 432 I HN 0.601 nan 8.210 nan 0.000 0.461 433 H N 7.050 126.151 119.070 0.052 0.000 2.552 433 H HA 0.390 4.948 4.556 0.003 0.000 0.311 433 H C -1.305 174.039 175.328 0.027 0.000 1.071 433 H CA -0.087 55.982 56.048 0.035 0.000 1.307 433 H CB 1.347 31.130 29.762 0.034 0.000 1.416 433 H HN 0.494 nan 8.280 nan 0.000 0.464 434 N N 3.719 122.343 118.700 -0.127 0.000 2.238 434 N HA 0.350 5.091 4.740 0.002 0.000 0.302 434 N C -1.801 173.666 175.510 -0.072 0.000 1.072 434 N CA -0.485 52.548 53.050 -0.028 0.000 0.792 434 N CB 2.327 40.796 38.487 -0.030 0.000 1.425 434 N HN 0.402 nan 8.380 nan 0.000 0.478 435 V N 3.527 123.456 119.914 0.025 0.000 2.697 435 V HA 0.708 4.829 4.120 0.002 0.000 0.300 435 V C -1.015 175.101 176.094 0.037 0.000 1.115 435 V CA -0.389 61.925 62.300 0.024 0.000 0.912 435 V CB 0.349 32.226 31.823 0.089 0.000 1.024 435 V HN 1.006 nan 8.190 nan 0.000 0.431 436 C N 3.208 122.521 119.300 0.022 0.000 3.275 436 C HA 0.755 5.216 4.460 0.002 0.000 0.340 436 C C -0.786 174.219 174.990 0.025 0.000 1.366 436 C CA -0.685 58.352 59.018 0.031 0.000 1.227 436 C CB 1.422 29.184 27.740 0.037 0.000 1.512 436 C HN 0.869 nan 8.230 nan 0.000 0.461 437 E N 1.703 121.920 120.200 0.029 0.000 1.944 437 E HA 0.212 4.563 4.350 0.002 0.000 0.272 437 E C 0.551 177.164 176.600 0.023 0.000 1.195 437 E CA 0.104 56.518 56.400 0.022 0.000 0.926 437 E CB 0.369 30.081 29.700 0.020 0.000 1.051 437 E HN 0.572 nan 8.360 nan 0.000 0.404 438 D N 1.590 122.002 120.400 0.019 0.000 2.160 438 D HA -0.204 4.437 4.640 0.002 0.000 0.189 438 D C 1.053 177.367 176.300 0.023 0.000 1.003 438 D CA 1.509 55.521 54.000 0.021 0.000 0.846 438 D CB 0.053 40.865 40.800 0.020 0.000 0.949 438 D HN 0.302 nan 8.370 nan 0.000 0.446 439 S N -0.475 115.234 115.700 0.014 0.000 2.537 439 S HA -0.104 4.367 4.470 0.002 0.000 0.240 439 S C 1.549 176.156 174.600 0.012 0.000 0.981 439 S CA 0.044 58.249 58.200 0.007 0.000 0.948 439 S CB 0.018 63.213 63.200 -0.007 0.000 0.759 439 S HN 0.172 nan 8.310 nan 0.000 0.531 440 L N 0.489 121.724 121.223 0.020 0.000 2.375 440 L HA 0.315 4.656 4.340 0.002 0.000 0.215 440 L C 1.671 178.571 176.870 0.051 0.000 1.108 440 L CA 1.119 55.976 54.840 0.028 0.000 0.830 440 L CB -0.365 41.710 42.059 0.027 0.000 0.959 440 L HN 0.304 nan 8.230 nan 0.000 0.457 441 L N -1.735 119.520 121.223 0.052 0.000 2.202 441 L HA 0.037 4.378 4.340 0.002 0.000 0.205 441 L C 2.454 179.365 176.870 0.068 0.000 1.083 441 L CA 0.821 55.702 54.840 0.068 0.000 0.790 441 L CB -0.384 41.712 42.059 0.062 0.000 0.942 441 L HN 0.220 nan 8.230 nan 0.000 0.452 442 A N -0.290 122.560 122.820 0.049 0.000 1.930 442 A HA -0.177 4.144 4.320 0.002 0.000 0.217 442 A C 2.287 179.889 177.584 0.030 0.000 1.175 442 A CA 2.210 54.272 52.037 0.041 0.000 0.627 442 A CB -0.784 18.231 19.000 0.025 0.000 0.815 442 A HN 0.345 nan 8.150 nan 0.000 0.443 443 T N 0.755 115.327 114.554 0.030 0.000 2.622 443 T HA -0.093 4.258 4.350 0.002 0.000 0.266 443 T C -0.137 174.587 174.700 0.041 0.000 1.047 443 T CA 1.798 63.917 62.100 0.031 0.000 1.159 443 T CB -1.157 67.734 68.868 0.037 0.000 0.863 443 T HN 0.507 nan 8.240 nan 0.000 0.422 444 P HA -0.024 nan 4.420 nan 0.000 0.220 444 P C 1.794 179.092 177.300 -0.004 0.000 1.148 444 P CA 0.875 64.012 63.100 0.060 0.000 0.803 444 P CB -0.163 31.606 31.700 0.115 0.000 0.782 445 L N -0.643 120.593 121.223 0.021 0.000 2.056 445 L HA -0.096 4.245 4.340 0.002 0.000 0.207 445 L C 2.653 179.419 176.870 -0.172 0.000 1.078 445 L CA 1.362 56.194 54.840 -0.013 0.000 0.749 445 L CB -0.607 41.518 42.059 0.110 0.000 0.901 445 L HN -0.214 nan 8.230 nan 0.000 0.433 446 I N -0.218 120.299 120.570 -0.089 0.000 2.286 446 I HA -0.348 3.823 4.170 0.002 0.000 0.248 446 I C 2.380 178.419 176.117 -0.129 0.000 1.115 446 I CA 1.454 62.691 61.300 -0.105 0.000 1.392 446 I CB -0.210 37.759 38.000 -0.052 0.000 1.065 446 I HN 0.294 nan 8.210 nan 0.000 0.418 447 I N 0.537 121.059 120.570 -0.079 0.000 2.226 447 I HA -0.317 3.854 4.170 0.002 0.000 0.245 447 I C 2.102 178.123 176.117 -0.160 0.000 1.100 447 I CA 1.393 62.680 61.300 -0.021 0.000 1.374 447 I CB -0.464 37.490 38.000 -0.077 0.000 1.057 447 I HN 0.252 nan 8.210 nan 0.000 0.413 448 D N 0.897 121.082 120.400 -0.358 0.000 2.097 448 D HA -0.150 4.490 4.640 0.002 0.000 0.195 448 D C 2.340 178.159 176.300 -0.802 0.000 0.989 448 D CA 1.207 54.836 54.000 -0.618 0.000 0.827 448 D CB -0.392 39.894 40.800 -0.857 0.000 0.966 448 D HN 0.262 nan 8.370 nan 0.000 0.456 449 L N 0.348 121.062 121.223 -0.848 0.000 2.043 449 L HA -0.207 4.134 4.340 0.002 0.000 0.212 449 L C 2.528 179.229 176.870 -0.283 0.000 1.075 449 L CA 0.896 55.397 54.840 -0.565 0.000 0.752 449 L CB -0.330 41.541 42.059 -0.314 0.000 0.891 449 L HN 0.069 nan 8.230 nan 0.000 0.432 450 L N -1.762 119.335 121.223 -0.210 0.000 2.095 450 L HA -0.124 4.217 4.340 0.002 0.000 0.204 450 L C 2.460 179.310 176.870 -0.032 0.000 1.080 450 L CA 0.478 55.239 54.840 -0.132 0.000 0.759 450 L CB -0.521 41.401 42.059 -0.227 0.000 0.914 450 L HN 0.020 nan 8.230 nan 0.000 0.439 451 V N -0.473 119.442 119.914 0.002 0.000 2.343 451 V HA -0.274 3.847 4.120 0.002 0.000 0.247 451 V C 2.616 178.753 176.094 0.070 0.000 1.051 451 V CA 1.496 63.836 62.300 0.067 0.000 1.036 451 V CB -0.397 31.424 31.823 -0.003 0.000 0.654 451 V HN 0.350 nan 8.190 nan 0.000 0.451 452 M N 0.685 120.274 119.600 -0.019 0.000 2.099 452 M HA -0.105 4.376 4.480 0.002 0.000 0.262 452 M C 2.577 178.971 176.300 0.157 0.000 1.067 452 M CA 2.443 57.802 55.300 0.099 0.000 1.124 452 M CB -1.676 30.967 32.600 0.073 0.000 1.353 452 M HN 0.681 nan 8.290 nan 0.000 0.410 453 T N -1.813 112.778 114.554 0.061 0.000 2.867 453 T HA -0.137 4.214 4.350 0.002 0.000 0.268 453 T C 1.726 176.539 174.700 0.187 0.000 1.057 453 T CA 1.390 63.537 62.100 0.079 0.000 1.136 453 T CB -0.273 68.624 68.868 0.048 0.000 0.874 453 T HN 0.318 nan 8.240 nan 0.000 0.466 454 E N 0.369 120.670 120.200 0.169 0.000 2.107 454 E HA -0.075 4.276 4.350 0.002 0.000 0.191 454 E C 1.819 178.563 176.600 0.241 0.000 0.982 454 E CA 0.715 57.227 56.400 0.186 0.000 0.809 454 E CB -0.421 29.365 29.700 0.144 0.000 0.756 454 E HN 0.595 nan 8.360 nan 0.000 0.459 455 F N 1.076 121.095 119.950 0.115 0.000 2.134 455 F HA -0.197 4.331 4.527 0.002 0.000 0.299 455 F C 2.408 178.324 175.800 0.194 0.000 1.097 455 F CA 1.421 59.492 58.000 0.120 0.000 1.264 455 F CB -0.534 38.518 39.000 0.087 0.000 1.001 455 F HN 0.085 nan 8.300 nan 0.000 0.479 456 C N 0.374 119.816 119.300 0.236 0.000 2.419 456 C HA -0.139 4.322 4.460 0.002 0.000 0.281 456 C C 2.716 178.017 174.990 0.518 0.000 1.336 456 C CA 1.649 60.830 59.018 0.273 0.000 1.770 456 C CB -1.808 25.939 27.740 0.012 0.000 1.929 456 C HN 0.691 nan 8.230 nan 0.000 0.509 457 T N -2.130 112.692 114.554 0.448 0.000 3.163 457 T HA -0.014 4.337 4.350 0.002 0.000 0.260 457 T C 1.437 176.213 174.700 0.126 0.000 1.156 457 T CA 0.876 63.168 62.100 0.320 0.000 1.072 457 T CB -0.366 68.614 68.868 0.186 0.000 0.937 457 T HN 0.612 nan 8.240 nan 0.000 0.528 458 R N -0.267 120.269 120.500 0.060 0.000 2.509 458 R HA 0.340 4.681 4.340 0.002 0.000 0.297 458 R C -0.561 175.692 176.300 -0.078 0.000 0.951 458 R CA -0.142 55.931 56.100 -0.045 0.000 1.103 458 R CB 1.105 31.346 30.300 -0.098 0.000 1.283 458 R HN 0.271 nan 8.270 nan 0.000 0.534 459 V N 1.000 120.923 119.914 0.016 0.000 2.406 459 V HA 0.237 4.358 4.120 0.002 0.000 0.272 459 V C -0.001 176.173 176.094 0.134 0.000 1.043 459 V CA -0.108 62.248 62.300 0.092 0.000 0.915 459 V CB 1.484 33.503 31.823 0.327 0.000 0.988 459 V HN 0.013 nan 8.190 nan 0.000 0.466 460 S N 4.274 120.019 115.700 0.075 0.000 2.536 460 S HA 0.852 5.323 4.470 0.002 0.000 0.298 460 S C -1.248 173.449 174.600 0.161 0.000 1.083 460 S CA -0.546 57.667 58.200 0.021 0.000 0.995 460 S CB 1.287 64.371 63.200 -0.193 0.000 1.058 460 S HN 0.689 nan 8.310 nan 0.000 0.488 461 Y N 0.920 121.221 120.300 0.002 0.000 2.524 461 Y HA 0.757 5.308 4.550 0.002 0.000 0.347 461 Y C -0.910 175.004 175.900 0.023 0.000 1.005 461 Y CA -1.095 56.900 58.100 -0.175 0.000 1.025 461 Y CB 1.207 39.168 38.460 -0.832 0.000 1.275 461 Y HN 0.556 nan 8.280 nan 0.000 0.460 462 K N 3.416 123.799 120.400 -0.028 0.000 2.426 462 K HA 0.382 4.703 4.320 0.002 0.000 0.254 462 K C -1.244 175.349 176.600 -0.013 0.000 0.936 462 K CA -0.891 55.235 56.287 -0.268 0.000 0.801 462 K CB 1.805 33.766 32.500 -0.899 0.000 1.139 462 K HN 0.855 nan 8.250 nan 0.000 0.424 463 K N 2.319 122.742 120.400 0.039 0.000 2.258 463 K HA 0.235 4.556 4.320 0.002 0.000 0.264 463 K C -1.099 175.417 176.600 -0.139 0.000 1.007 463 K CA -0.480 55.798 56.287 -0.015 0.000 0.941 463 K CB 1.014 33.504 32.500 -0.018 0.000 0.966 463 K HN 0.318 nan 8.250 nan 0.000 0.480 464 V N 3.597 123.390 119.914 -0.202 0.000 2.487 464 V HA 0.091 4.212 4.120 0.002 0.000 0.298 464 V C -0.680 175.336 176.094 -0.130 0.000 1.028 464 V CA -0.901 61.313 62.300 -0.143 0.000 0.860 464 V CB 1.633 33.397 31.823 -0.099 0.000 0.991 464 V HN 0.845 nan 8.190 nan 0.000 0.427 465 D N 7.244 127.585 120.400 -0.099 0.000 2.317 465 D HA 0.238 4.879 4.640 0.002 0.000 0.252 465 D C -1.243 175.018 176.300 -0.064 0.000 1.174 465 D CA -1.666 52.288 54.000 -0.078 0.000 0.866 465 D CB 2.300 43.062 40.800 -0.064 0.000 1.127 465 D HN 0.269 nan 8.370 nan 0.000 0.467 466 P HA -0.109 nan 4.420 nan 0.000 0.219 466 P C 1.032 178.311 177.300 -0.035 0.000 1.150 466 P CA 0.721 63.794 63.100 -0.045 0.000 0.814 466 P CB 0.163 31.837 31.700 -0.043 0.000 0.787 467 V N -3.347 116.546 119.914 -0.034 0.000 3.110 467 V HA 0.441 4.562 4.120 0.002 0.000 0.368 467 V C 0.325 176.402 176.094 -0.028 0.000 1.332 467 V CA -0.407 61.877 62.300 -0.028 0.000 1.287 467 V CB -1.172 30.636 31.823 -0.024 0.000 1.277 467 V HN -0.030 nan 8.190 nan 0.000 0.502 468 K N 0.744 121.124 120.400 -0.033 0.000 2.579 468 K HA 0.300 4.621 4.320 0.002 0.000 0.257 468 K C -0.888 175.689 176.600 -0.040 0.000 0.950 468 K CA -0.354 55.913 56.287 -0.035 0.000 0.862 468 K CB 2.302 34.779 32.500 -0.038 0.000 1.317 468 K HN 0.454 nan 8.250 nan 0.000 0.436 469 E N 2.553 122.733 120.200 -0.034 0.000 2.366 469 E HA 0.023 4.374 4.350 0.002 0.000 0.266 469 E C -0.614 175.957 176.600 -0.048 0.000 1.051 469 E CA 0.011 56.389 56.400 -0.036 0.000 0.884 469 E CB 0.585 30.270 29.700 -0.025 0.000 1.006 469 E HN 0.597 nan 8.360 nan 0.000 0.417 470 D N 1.368 121.733 120.400 -0.058 0.000 2.730 470 D HA -0.219 4.422 4.640 0.002 0.000 0.227 470 D C -0.927 175.310 176.300 -0.104 0.000 1.196 470 D CA 1.104 55.053 54.000 -0.085 0.000 0.620 470 D CB -1.013 39.749 40.800 -0.062 0.000 1.012 470 D HN 0.477 nan 8.370 nan 0.000 0.411 471 A N 0.184 122.943 122.820 -0.101 0.000 2.366 471 A HA 0.628 4.949 4.320 0.002 0.000 0.272 471 A C 1.169 178.671 177.584 -0.137 0.000 1.135 471 A CA 0.668 52.646 52.037 -0.099 0.000 0.804 471 A CB 0.916 19.869 19.000 -0.078 0.000 1.064 471 A HN 0.944 nan 8.150 nan 0.000 0.499 472 G N 1.695 110.415 108.800 -0.134 0.000 2.629 472 G HA2 0.300 4.261 3.960 0.002 0.000 0.686 472 G HA3 0.300 4.261 3.960 0.002 0.000 0.686 472 G C -1.089 173.678 174.900 -0.222 0.000 1.232 472 G CA -0.493 44.509 45.100 -0.163 0.000 0.803 472 G HN 1.186 nan 8.290 nan 0.000 0.638 473 K N 0.296 120.576 120.400 -0.199 0.000 2.207 473 K HA 0.791 5.112 4.320 0.002 0.000 0.255 473 K C -0.121 176.344 176.600 -0.225 0.000 0.941 473 K CA -1.064 55.112 56.287 -0.184 0.000 0.825 473 K CB 0.899 33.349 32.500 -0.084 0.000 1.119 473 K HN 0.383 nan 8.250 nan 0.000 0.430 474 F N 1.782 121.648 119.950 -0.141 0.000 2.602 474 F HA 0.019 4.547 4.527 0.002 0.000 0.367 474 F C 1.071 176.696 175.800 -0.293 0.000 1.126 474 F CA 0.852 58.721 58.000 -0.217 0.000 1.321 474 F CB 0.534 39.441 39.000 -0.156 0.000 1.094 474 F HN 0.385 nan 8.300 nan 0.000 0.594 475 E N 1.606 121.617 120.200 -0.315 0.000 2.339 475 E HA 0.368 4.719 4.350 0.002 0.000 0.262 475 E C -1.207 175.115 176.600 -0.464 0.000 0.934 475 E CA -1.158 54.971 56.400 -0.453 0.000 0.802 475 E CB 1.715 31.035 29.700 -0.632 0.000 1.275 475 E HN 0.547 nan 8.360 nan 0.000 0.427 476 N N -0.142 118.469 118.700 -0.149 0.000 2.430 476 N HA 0.345 5.086 4.740 0.002 0.000 0.298 476 N C -0.570 175.215 175.510 0.459 0.000 1.130 476 N CA -0.617 52.510 53.050 0.128 0.000 0.894 476 N CB 0.964 39.502 38.487 0.085 0.000 1.209 476 N HN 0.191 nan 8.380 nan 0.000 0.503 477 F N 1.394 121.755 119.950 0.683 0.000 2.647 477 F HA -0.150 4.378 4.527 0.002 0.000 0.363 477 F C 0.870 176.954 175.800 0.473 0.000 1.130 477 F CA 0.249 58.583 58.000 0.557 0.000 1.351 477 F CB 0.149 39.358 39.000 0.347 0.000 1.026 477 F HN 0.438 nan 8.300 nan 0.000 0.607 478 Y N 5.896 126.458 120.300 0.437 0.000 2.811 478 Y HA -0.008 4.543 4.550 0.001 0.000 0.334 478 Y C -1.608 174.466 175.900 0.291 0.000 1.247 478 Y CA -1.491 56.767 58.100 0.263 0.000 1.526 478 Y CB 0.324 38.854 38.460 0.116 0.000 1.284 478 Y HN 0.409 nan 8.280 nan 0.000 0.586 479 P HA -0.311 nan 4.420 nan 0.000 0.219 479 P C -0.144 177.005 177.300 -0.252 0.000 1.159 479 P CA 2.080 65.069 63.100 -0.185 0.000 0.944 479 P CB -0.159 31.331 31.700 -0.350 0.000 0.792 480 V N 1.052 120.583 119.914 -0.638 0.000 2.415 480 V HA -0.100 4.021 4.120 0.002 0.000 0.252 480 V C 0.891 176.868 176.094 -0.196 0.000 1.043 480 V CA 0.391 62.491 62.300 -0.332 0.000 1.149 480 V CB -1.460 30.256 31.823 -0.178 0.000 1.143 480 V HN 0.096 nan 8.190 nan 0.000 0.478 481 L N 5.736 126.802 121.223 -0.261 0.000 2.536 481 L HA 0.067 4.408 4.340 0.002 0.000 0.282 481 L C 1.783 178.539 176.870 -0.189 0.000 1.147 481 L CA 0.080 54.727 54.840 -0.323 0.000 0.936 481 L CB 0.673 42.417 42.059 -0.525 0.000 1.279 481 L HN 0.836 nan 8.230 nan 0.000 0.461 482 T N -1.632 112.803 114.554 -0.198 0.000 3.088 482 T HA -0.050 4.301 4.350 0.002 0.000 0.259 482 T C 1.442 176.036 174.700 -0.178 0.000 1.122 482 T CA 0.234 62.228 62.100 -0.176 0.000 1.095 482 T CB -0.195 68.543 68.868 -0.217 0.000 0.930 482 T HN 0.363 nan 8.240 nan 0.000 0.508 483 F N 1.358 121.187 119.950 -0.201 0.000 2.307 483 F HA 0.078 4.606 4.527 0.001 0.000 0.301 483 F C 1.728 177.544 175.800 0.027 0.000 1.076 483 F CA 0.433 58.346 58.000 -0.145 0.000 1.383 483 F CB -0.148 38.694 39.000 -0.262 0.000 1.055 483 F HN 0.163 nan 8.300 nan 0.000 0.526 484 L N -1.212 120.165 121.223 0.256 0.000 2.599 484 L HA -0.013 4.328 4.340 0.002 0.000 0.230 484 L C 2.079 179.180 176.870 0.384 0.000 1.141 484 L CA 0.771 55.895 54.840 0.473 0.000 0.877 484 L CB -1.778 40.478 42.059 0.329 0.000 1.009 484 L HN 0.036 nan 8.230 nan 0.000 0.447 485 S N -0.316 115.470 115.700 0.144 0.000 2.419 485 S HA -0.250 4.221 4.470 0.002 0.000 0.235 485 S C 1.832 176.428 174.600 -0.006 0.000 1.019 485 S CA 0.890 59.133 58.200 0.071 0.000 0.982 485 S CB -0.545 62.659 63.200 0.006 0.000 0.789 485 S HN 0.531 nan 8.310 nan 0.000 0.490 486 Y N 0.566 120.672 120.300 -0.324 0.000 2.365 486 Y HA -0.187 4.363 4.550 0.001 0.000 0.287 486 Y C 1.513 177.095 175.900 -0.531 0.000 1.162 486 Y CA 1.404 59.155 58.100 -0.581 0.000 1.260 486 Y CB -0.124 37.696 38.460 -1.067 0.000 0.976 486 Y HN 0.369 nan 8.280 nan 0.000 0.548 487 W N -0.598 120.755 121.300 0.088 0.000 2.993 487 W HA 0.300 4.961 4.660 0.001 0.000 0.290 487 W C -0.460 176.062 176.519 0.004 0.000 1.203 487 W CA -0.229 57.132 57.345 0.028 0.000 1.582 487 W CB -0.072 29.448 29.460 0.100 0.000 1.033 487 W HN -0.157 nan 8.180 nan 0.000 0.594 488 L N 1.237 122.585 121.223 0.207 0.000 2.295 488 L HA 0.285 4.626 4.340 0.002 0.000 0.285 488 L C 1.669 178.582 176.870 0.071 0.000 1.035 488 L CA -0.212 54.714 54.840 0.143 0.000 0.806 488 L CB 1.910 44.061 42.059 0.152 0.000 1.214 488 L HN -0.242 nan 8.230 nan 0.000 0.426 489 K N 2.726 123.167 120.400 0.068 0.000 2.057 489 K HA 0.021 4.342 4.320 0.002 0.000 0.206 489 K C 0.581 177.213 176.600 0.052 0.000 1.050 489 K CA 1.139 57.454 56.287 0.046 0.000 0.935 489 K CB 0.225 32.757 32.500 0.053 0.000 0.715 489 K HN 0.711 nan 8.250 nan 0.000 0.439 490 A N 2.512 125.376 122.820 0.073 0.000 2.644 490 A HA 0.388 4.709 4.320 0.002 0.000 0.343 490 A C -2.649 174.984 177.584 0.082 0.000 1.324 490 A CA -1.689 50.394 52.037 0.077 0.000 0.846 490 A CB 0.754 19.812 19.000 0.097 0.000 1.128 490 A HN 0.078 nan 8.150 nan 0.000 0.484 491 P HA 0.082 nan 4.420 nan 0.000 0.262 491 P C -0.302 177.033 177.300 0.058 0.000 1.199 491 P CA 0.010 63.143 63.100 0.055 0.000 0.763 491 P CB 0.480 32.198 31.700 0.031 0.000 0.790 492 L N 5.882 127.142 121.223 0.062 0.000 2.363 492 L HA 0.252 4.593 4.340 0.002 0.000 0.286 492 L C 0.350 177.235 176.870 0.024 0.000 1.106 492 L CA 0.412 55.287 54.840 0.058 0.000 0.859 492 L CB -0.611 41.486 42.059 0.063 0.000 1.223 492 L HN 0.356 nan 8.230 nan 0.000 0.446 493 T N 2.606 117.184 114.554 0.041 0.000 2.927 493 T HA 0.531 4.882 4.350 0.002 0.000 0.281 493 T C 0.306 175.048 174.700 0.070 0.000 0.998 493 T CA -1.014 61.106 62.100 0.034 0.000 1.019 493 T CB 0.894 69.796 68.868 0.057 0.000 1.061 493 T HN 0.723 nan 8.240 nan 0.000 0.518 494 R N 0.681 121.205 120.500 0.039 0.000 2.641 494 R HA 0.332 4.673 4.340 0.002 0.000 0.269 494 R C -2.382 174.027 176.300 0.182 0.000 1.074 494 R CA -1.544 54.609 56.100 0.089 0.000 1.133 494 R CB -0.669 29.524 30.300 -0.178 0.000 1.029 494 R HN 0.422 nan 8.270 nan 0.000 0.488 495 P HA -0.087 nan 4.420 nan 0.000 0.261 495 P C 0.486 177.947 177.300 0.268 0.000 1.173 495 P CA 1.318 64.531 63.100 0.187 0.000 0.760 495 P CB 0.682 32.463 31.700 0.134 0.000 0.783 496 G N 2.370 111.267 108.800 0.162 0.000 2.258 496 G HA2 -0.231 3.730 3.960 0.002 0.000 0.233 496 G HA3 -0.231 3.730 3.960 0.002 0.000 0.233 496 G C -0.233 174.657 174.900 -0.016 0.000 1.006 496 G CA -0.459 44.665 45.100 0.040 0.000 0.620 496 G HN 0.433 nan 8.290 nan 0.000 0.511 497 F N 2.345 122.337 119.950 0.071 0.000 2.405 497 F HA 0.660 5.188 4.527 0.001 0.000 0.355 497 F C 0.749 176.616 175.800 0.112 0.000 1.121 497 F CA -1.022 57.043 58.000 0.107 0.000 1.112 497 F CB 0.893 39.916 39.000 0.038 0.000 1.126 497 F HN 0.033 nan 8.300 nan 0.000 0.481 498 H N 3.810 122.961 119.070 0.135 0.000 2.646 498 H HA 0.230 4.787 4.556 0.001 0.000 0.325 498 H C -1.844 173.542 175.328 0.098 0.000 1.075 498 H CA -1.739 54.364 56.048 0.091 0.000 1.421 498 H CB 0.162 29.952 29.762 0.047 0.000 1.461 498 H HN 0.363 nan 8.280 nan 0.000 0.525 499 P HA 0.019 nan 4.420 nan 0.000 0.268 499 P C -0.787 176.565 177.300 0.088 0.000 1.208 499 P CA -0.187 62.970 63.100 0.095 0.000 0.777 499 P CB 0.999 32.736 31.700 0.061 0.000 0.875 500 V N 3.063 123.010 119.914 0.055 0.000 2.407 500 V HA 0.216 4.337 4.120 0.002 0.000 0.291 500 V C 0.832 176.938 176.094 0.019 0.000 1.018 500 V CA -0.488 61.836 62.300 0.040 0.000 0.842 500 V CB 1.149 32.991 31.823 0.032 0.000 0.996 500 V HN 0.519 nan 8.190 nan 0.000 0.426 501 N N 3.028 121.739 118.700 0.018 0.000 2.236 501 N HA 0.063 4.804 4.740 0.002 0.000 0.196 501 N C 1.195 176.699 175.510 -0.011 0.000 1.114 501 N CA 0.257 53.307 53.050 0.001 0.000 0.859 501 N CB 1.042 39.535 38.487 0.009 0.000 0.982 501 N HN 0.806 nan 8.380 nan 0.000 0.493 502 G N 1.832 110.634 108.800 0.002 0.000 2.369 502 G HA2 0.033 3.994 3.960 0.002 0.000 0.287 502 G HA3 0.033 3.994 3.960 0.002 0.000 0.287 502 G C 1.261 176.161 174.900 0.001 0.000 1.009 502 G CA -0.293 44.811 45.100 0.006 0.000 1.393 502 G HN 0.129 nan 8.290 nan 0.000 0.432 503 L N 3.138 124.344 121.223 -0.028 0.000 1.997 503 L HA -0.223 4.118 4.340 0.002 0.000 0.216 503 L C 2.444 179.367 176.870 0.088 0.000 1.074 503 L CA 2.085 56.891 54.840 -0.058 0.000 0.763 503 L CB -0.215 41.757 42.059 -0.145 0.000 0.890 503 L HN 0.533 nan 8.230 nan 0.000 0.434 504 N N -0.227 118.520 118.700 0.078 0.000 2.120 504 N HA -0.197 4.544 4.740 0.002 0.000 0.188 504 N C 1.735 177.296 175.510 0.084 0.000 1.024 504 N CA 1.696 54.805 53.050 0.098 0.000 0.852 504 N CB -0.240 38.288 38.487 0.067 0.000 1.003 504 N HN 0.506 nan 8.380 nan 0.000 0.424 505 K N 1.283 121.720 120.400 0.063 0.000 2.057 505 K HA -0.114 4.207 4.320 0.002 0.000 0.207 505 K C 2.165 178.799 176.600 0.055 0.000 1.049 505 K CA 1.076 57.394 56.287 0.051 0.000 0.931 505 K CB -0.155 32.367 32.500 0.037 0.000 0.714 505 K HN 0.308 nan 8.250 nan 0.000 0.440 506 Q N 0.460 120.301 119.800 0.067 0.000 2.096 506 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 506 Q C 2.272 178.303 176.000 0.052 0.000 0.982 506 Q CA 1.418 57.261 55.803 0.068 0.000 0.850 506 Q CB -0.200 28.592 28.738 0.089 0.000 0.901 506 Q HN 0.270 nan 8.270 nan 0.000 0.422 507 R N 0.292 120.827 120.500 0.058 0.000 2.092 507 R HA -0.100 4.240 4.340 0.002 0.000 0.231 507 R C 2.104 178.396 176.300 -0.013 0.000 1.119 507 R CA 1.616 57.628 56.100 -0.147 0.000 0.970 507 R CB -0.075 30.097 30.300 -0.213 0.000 0.864 507 R HN 0.190 nan 8.270 nan 0.000 0.440 508 T N 0.776 115.350 114.554 0.034 0.000 2.665 508 T HA -0.197 4.154 4.350 0.002 0.000 0.268 508 T C 1.846 176.596 174.700 0.084 0.000 1.035 508 T CA 1.573 63.704 62.100 0.051 0.000 1.151 508 T CB -0.401 68.499 68.868 0.053 0.000 0.862 508 T HN 0.458 nan 8.240 nan 0.000 0.438 509 A N 0.869 123.755 122.820 0.109 0.000 1.978 509 A HA -0.028 4.293 4.320 0.002 0.000 0.220 509 A C 2.319 180.087 177.584 0.307 0.000 1.170 509 A CA 1.269 53.423 52.037 0.195 0.000 0.636 509 A CB -0.834 18.248 19.000 0.137 0.000 0.810 509 A HN 0.480 nan 8.150 nan 0.000 0.448 510 L N -0.385 120.974 121.223 0.227 0.000 2.005 510 L HA -0.212 4.129 4.340 0.002 0.000 0.207 510 L C 2.844 179.765 176.870 0.086 0.000 1.072 510 L CA 1.857 56.834 54.840 0.230 0.000 0.744 510 L CB -0.598 41.591 42.059 0.216 0.000 0.895 510 L HN 0.667 nan 8.230 nan 0.000 0.433 511 E N -0.248 119.963 120.200 0.017 0.000 2.047 511 E HA -0.222 4.129 4.350 0.002 0.000 0.191 511 E C 1.738 178.279 176.600 -0.099 0.000 0.987 511 E CA 1.509 57.831 56.400 -0.130 0.000 0.799 511 E CB -0.577 29.073 29.700 -0.082 0.000 0.752 511 E HN 0.519 nan 8.360 nan 0.000 0.449 512 N N 0.332 119.031 118.700 -0.001 0.000 2.094 512 N HA -0.186 4.555 4.740 0.002 0.000 0.191 512 N C 1.717 177.225 175.510 -0.003 0.000 1.023 512 N CA 1.336 54.392 53.050 0.010 0.000 0.857 512 N CB -0.288 38.246 38.487 0.078 0.000 1.013 512 N HN 0.172 nan 8.380 nan 0.000 0.426 513 F N 1.633 121.506 119.950 -0.129 0.000 2.126 513 F HA -0.165 4.363 4.527 0.001 0.000 0.299 513 F C 1.944 177.571 175.800 -0.288 0.000 1.096 513 F CA 0.949 58.804 58.000 -0.241 0.000 1.255 513 F CB 0.012 38.832 39.000 -0.300 0.000 0.997 513 F HN -0.013 nan 8.300 nan 0.000 0.479 514 L N 0.130 121.091 121.223 -0.435 0.000 2.056 514 L HA -0.168 4.173 4.340 0.002 0.000 0.207 514 L C 2.650 179.288 176.870 -0.387 0.000 1.078 514 L CA 1.062 55.570 54.840 -0.553 0.000 0.749 514 L CB -0.693 41.024 42.059 -0.570 0.000 0.901 514 L HN 0.064 nan 8.230 nan 0.000 0.433 515 R N 0.207 120.541 120.500 -0.277 0.000 2.094 515 R HA -0.233 4.107 4.340 0.002 0.000 0.239 515 R C 2.311 178.496 176.300 -0.190 0.000 1.137 515 R CA 1.802 57.786 56.100 -0.194 0.000 0.943 515 R CB -0.936 29.286 30.300 -0.130 0.000 0.850 515 R HN 0.347 nan 8.270 nan 0.000 0.433 516 L N 1.360 122.439 121.223 -0.239 0.000 1.978 516 L HA -0.241 4.100 4.340 0.002 0.000 0.218 516 L C 2.195 178.906 176.870 -0.266 0.000 1.075 516 L CA 1.694 56.347 54.840 -0.312 0.000 0.767 516 L CB -0.396 41.339 42.059 -0.539 0.000 0.890 516 L HN 0.237 nan 8.230 nan 0.000 0.434 517 L N 0.120 121.117 121.223 -0.377 0.000 2.447 517 L HA -0.185 4.156 4.340 0.002 0.000 0.225 517 L C 2.017 178.806 176.870 -0.135 0.000 1.148 517 L CA 1.189 55.854 54.840 -0.291 0.000 0.808 517 L CB -0.327 41.478 42.059 -0.423 0.000 0.928 517 L HN 0.566 nan 8.230 nan 0.000 0.448 518 I N -4.573 115.926 120.570 -0.119 0.000 4.009 518 I HA 0.449 4.620 4.170 0.002 0.000 0.331 518 I C 1.006 177.108 176.117 -0.026 0.000 1.462 518 I CA 0.176 61.444 61.300 -0.053 0.000 1.117 518 I CB 0.255 38.224 38.000 -0.052 0.000 1.091 518 I HN 0.064 nan 8.210 nan 0.000 0.410 519 G N 2.225 111.016 108.800 -0.016 0.000 2.171 519 G HA2 -0.192 3.769 3.960 0.002 0.000 0.238 519 G HA3 -0.192 3.769 3.960 0.002 0.000 0.238 519 G C -0.357 174.558 174.900 0.026 0.000 1.039 519 G CA -0.092 45.026 45.100 0.030 0.000 0.759 519 G HN 0.396 nan 8.290 nan 0.000 0.501 520 L N 1.224 122.445 121.223 -0.004 0.000 2.329 520 L HA 0.536 4.877 4.340 0.002 0.000 0.279 520 L C -1.453 175.430 176.870 0.021 0.000 1.014 520 L CA -2.382 52.454 54.840 -0.006 0.000 0.814 520 L CB 2.131 44.161 42.059 -0.048 0.000 1.257 520 L HN -0.000 nan 8.230 nan 0.000 0.424 521 P HA 0.057 nan 4.420 nan 0.000 0.272 521 P C -0.643 176.684 177.300 0.046 0.000 1.240 521 P CA -0.400 62.744 63.100 0.074 0.000 0.791 521 P CB 0.881 32.614 31.700 0.056 0.000 0.978 522 S N 0.899 116.646 115.700 0.079 0.000 2.565 522 S HA 0.108 4.579 4.470 0.002 0.000 0.276 522 S C 0.446 175.057 174.600 0.018 0.000 1.326 522 S CA -0.722 57.511 58.200 0.054 0.000 1.045 522 S CB 0.159 63.419 63.200 0.099 0.000 0.918 522 S HN 0.351 nan 8.310 nan 0.000 0.505 523 Q N 2.175 121.973 119.800 -0.003 0.000 2.286 523 Q HA 0.056 4.397 4.340 0.002 0.000 0.290 523 Q C 0.527 176.513 176.000 -0.024 0.000 1.049 523 Q CA 0.415 56.203 55.803 -0.025 0.000 0.923 523 Q CB 0.493 29.213 28.738 -0.030 0.000 1.183 523 Q HN 1.022 nan 8.270 nan 0.000 0.383 524 N N 0.415 119.084 118.700 -0.052 0.000 2.257 524 N HA -0.033 4.708 4.740 0.002 0.000 0.200 524 N C -0.390 175.061 175.510 -0.098 0.000 1.163 524 N CA -0.049 52.960 53.050 -0.069 0.000 0.891 524 N CB 0.543 38.976 38.487 -0.091 0.000 1.067 524 N HN 0.331 nan 8.380 nan 0.000 0.497 525 E N -0.326 119.813 120.200 -0.103 0.000 3.170 525 E HA -0.203 4.148 4.350 0.002 0.000 0.284 525 E C 0.692 177.194 176.600 -0.164 0.000 0.967 525 E CA 0.541 56.880 56.400 -0.102 0.000 0.919 525 E CB -1.877 27.789 29.700 -0.058 0.000 1.469 525 E HN 0.524 nan 8.360 nan 0.000 0.444 526 L N -0.208 120.844 121.223 -0.284 0.000 2.056 526 L HA -0.021 4.320 4.340 0.002 0.000 0.207 526 L C 1.138 177.714 176.870 -0.489 0.000 1.078 526 L CA 1.245 55.765 54.840 -0.533 0.000 0.749 526 L CB -0.270 41.196 42.059 -0.989 0.000 0.901 526 L HN 0.131 nan 8.230 nan 0.000 0.433 527 R N -1.037 119.268 120.500 -0.324 0.000 3.251 527 R HA -0.225 4.116 4.340 0.002 0.000 0.249 527 R C 0.388 176.688 176.300 -0.000 0.000 0.949 527 R CA 0.017 56.039 56.100 -0.130 0.000 0.645 527 R CB -1.967 28.297 30.300 -0.061 0.000 1.065 527 R HN 0.146 nan 8.270 nan 0.000 0.452 528 F N 1.167 121.118 119.950 0.002 0.000 2.502 528 F HA -0.075 4.453 4.527 0.001 0.000 0.298 528 F C 2.145 177.947 175.800 0.002 0.000 1.111 528 F CA 1.135 59.136 58.000 0.002 0.000 1.445 528 F CB -0.023 38.978 39.000 0.002 0.000 1.081 528 F HN 0.231 nan 8.300 nan 0.000 0.558 529 E N 0.481 120.787 120.200 0.177 0.000 2.321 529 E HA -0.060 4.291 4.350 0.002 0.000 0.189 529 E C 0.897 177.543 176.600 0.078 0.000 1.125 529 E CA 0.351 56.812 56.400 0.101 0.000 1.005 529 E CB -0.166 29.573 29.700 0.065 0.000 1.140 529 E HN 0.627 nan 8.360 nan 0.000 0.457 530 E N 0.180 120.440 120.200 0.100 0.000 2.314 530 E HA 0.027 4.378 4.350 0.002 0.000 0.216 530 E C 1.437 178.090 176.600 0.088 0.000 1.048 530 E CA -0.268 56.176 56.400 0.073 0.000 1.575 530 E CB 0.197 29.929 29.700 0.052 0.000 3.354 530 E HN -0.037 nan 8.360 nan 0.000 1.075 531 R N 0.413 121.000 120.500 0.145 0.000 2.115 531 R HA 0.118 4.459 4.340 0.002 0.000 0.226 531 R C 0.366 176.736 176.300 0.116 0.000 1.100 531 R CA 0.594 56.789 56.100 0.159 0.000 0.980 531 R CB 0.022 30.493 30.300 0.286 0.000 0.875 531 R HN 0.080 nan 8.270 nan 0.000 0.445 532 L N 1.200 122.487 121.223 0.107 0.000 2.331 532 L HA 0.283 4.624 4.340 0.002 0.000 0.275 532 L C 0.431 177.308 176.870 0.011 0.000 1.022 532 L CA -0.938 53.907 54.840 0.008 0.000 0.812 532 L CB 0.814 42.813 42.059 -0.100 0.000 1.257 532 L HN -0.167 nan 8.230 nan 0.000 0.435 533 L N 0.000 121.218 121.223 -0.008 0.000 2.949 533 L HA 0.000 4.341 4.340 0.002 0.000 0.249 533 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 533 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502