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 3l9h_1_A DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX XXINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 16 G C 0.000 174.907 174.900 0.012 0.000 0.946 16 G CA 0.000 45.108 45.100 0.014 0.000 0.502 17 K N 1.231 121.640 120.400 0.015 0.000 2.731 17 K HA 0.328 4.655 4.320 0.011 0.000 0.257 17 K C -0.584 176.026 176.600 0.015 0.000 1.032 17 K CA -0.420 55.875 56.287 0.013 0.000 0.983 17 K CB -0.163 32.347 32.500 0.017 0.000 1.248 17 K HN 0.599 nan 8.250 nan 0.000 0.484 18 N N 3.923 122.628 118.700 0.008 0.000 2.416 18 N HA 0.100 4.847 4.740 0.011 0.000 0.246 18 N C 0.006 175.526 175.510 0.017 0.000 1.260 18 N CA -0.159 52.893 53.050 0.004 0.000 0.897 18 N CB 0.676 39.158 38.487 -0.009 0.000 1.110 18 N HN 0.428 nan 8.380 nan 0.000 0.439 19 I N 1.701 122.282 120.570 0.018 0.000 2.683 19 I HA -0.117 4.059 4.170 0.011 0.000 0.286 19 I C 0.673 176.816 176.117 0.043 0.000 1.175 19 I CA 0.538 61.861 61.300 0.038 0.000 1.429 19 I CB 0.243 38.261 38.000 0.031 0.000 1.371 19 I HN 0.336 nan 8.210 nan 0.000 0.569 20 Q N 5.454 125.291 119.800 0.062 0.000 2.279 20 Q HA 0.434 4.781 4.340 0.011 0.000 0.256 20 Q C -1.029 175.031 176.000 0.100 0.000 0.937 20 Q CA -0.492 55.354 55.803 0.073 0.000 0.933 20 Q CB 2.124 30.901 28.738 0.066 0.000 1.189 20 Q HN 0.411 nan 8.270 nan 0.000 0.417 21 V N 3.291 123.282 119.914 0.128 0.000 2.487 21 V HA 0.507 4.633 4.120 0.011 0.000 0.298 21 V C -0.227 175.965 176.094 0.163 0.000 1.028 21 V CA -0.807 61.589 62.300 0.159 0.000 0.860 21 V CB 1.652 33.618 31.823 0.238 0.000 0.991 21 V HN 0.613 nan 8.190 nan 0.000 0.427 22 V N 3.258 123.220 119.914 0.080 0.000 2.823 22 V HA 0.862 4.989 4.120 0.011 0.000 0.312 22 V C -0.751 175.291 176.094 -0.086 0.000 1.072 22 V CA -0.669 61.660 62.300 0.049 0.000 0.937 22 V CB 2.113 34.047 31.823 0.184 0.000 1.013 22 V HN 0.488 nan 8.190 nan 0.000 0.430 23 V N 4.316 124.126 119.914 -0.173 0.000 2.547 23 V HA 0.669 4.796 4.120 0.011 0.000 0.299 23 V C 0.029 176.132 176.094 0.016 0.000 1.040 23 V CA -0.628 61.539 62.300 -0.222 0.000 0.913 23 V CB 1.747 33.287 31.823 -0.471 0.000 0.992 23 V HN 1.057 nan 8.190 nan 0.000 0.449 24 R N 3.040 123.551 120.500 0.019 0.000 2.451 24 R HA 0.530 4.877 4.340 0.011 0.000 0.307 24 R C -1.281 175.023 176.300 0.007 0.000 0.965 24 R CA -0.345 55.801 56.100 0.077 0.000 0.865 24 R CB 1.348 31.687 30.300 0.065 0.000 1.174 24 R HN 0.789 nan 8.270 nan 0.000 0.455 25 C N 5.914 125.215 119.300 0.002 0.000 2.307 25 C HA 0.518 4.985 4.460 0.011 0.000 0.340 25 C C 0.475 175.422 174.990 -0.072 0.000 1.275 25 C CA -0.656 58.332 59.018 -0.050 0.000 1.811 25 C CB 0.114 27.816 27.740 -0.063 0.000 2.372 25 C HN 0.992 nan 8.230 nan 0.000 0.531 26 R N 7.262 127.697 120.500 -0.108 0.000 2.543 26 R HA 0.718 5.065 4.340 0.011 0.000 0.268 26 R C -2.479 173.712 176.300 -0.183 0.000 1.067 26 R CA -0.943 55.069 56.100 -0.146 0.000 1.142 26 R CB 0.198 30.397 30.300 -0.170 0.000 1.110 26 R HN 0.517 nan 8.270 nan 0.000 0.549 27 P HA 0.072 nan 4.420 nan 0.000 0.289 27 P C -0.819 176.402 177.300 -0.132 0.000 1.299 27 P CA -0.432 62.561 63.100 -0.178 0.000 0.766 27 P CB 0.457 32.098 31.700 -0.099 0.000 1.226 28 F N 0.439 120.358 119.950 -0.053 0.000 2.427 28 F HA 0.094 4.628 4.527 0.011 0.000 0.352 28 F C 1.618 177.387 175.800 -0.052 0.000 1.100 28 F CA -0.666 57.306 58.000 -0.048 0.000 1.191 28 F CB 0.452 39.432 39.000 -0.032 0.000 1.128 28 F HN 0.338 nan 8.300 nan 0.000 0.533 29 N N 2.421 121.221 118.700 0.166 0.000 2.347 29 N HA 0.087 4.834 4.740 0.011 0.000 0.253 29 N C 0.442 175.979 175.510 0.045 0.000 1.274 29 N CA -0.517 52.569 53.050 0.059 0.000 0.941 29 N CB 0.493 38.996 38.487 0.026 0.000 1.200 29 N HN 0.382 nan 8.380 nan 0.000 0.514 30 L N -0.839 120.396 121.223 0.020 0.000 2.131 30 L HA -0.008 4.339 4.340 0.011 0.000 0.210 30 L C 2.046 178.911 176.870 -0.008 0.000 1.092 30 L CA 1.729 56.574 54.840 0.009 0.000 0.759 30 L CB -1.228 40.836 42.059 0.008 0.000 0.903 30 L HN 0.889 nan 8.230 nan 0.000 0.435 31 A N -1.657 121.158 122.820 -0.009 0.000 2.327 31 A HA 0.076 4.402 4.320 0.011 0.000 0.228 31 A C 1.804 179.361 177.584 -0.045 0.000 1.275 31 A CA 0.405 52.429 52.037 -0.022 0.000 0.875 31 A CB -0.335 18.657 19.000 -0.013 0.000 0.925 31 A HN 0.484 nan 8.150 nan 0.000 0.493 32 E N -1.239 118.921 120.200 -0.067 0.000 2.406 32 E HA 0.079 4.436 4.350 0.011 0.000 0.204 32 E C 1.863 178.307 176.600 -0.259 0.000 0.820 32 E CA -0.231 56.067 56.400 -0.170 0.000 1.136 32 E CB 0.190 29.801 29.700 -0.149 0.000 1.129 32 E HN 0.443 nan 8.360 nan 0.000 0.530 33 R N 1.518 121.922 120.500 -0.160 0.000 2.120 33 R HA -0.047 4.300 4.340 0.011 0.000 0.234 33 R C 1.992 178.233 176.300 -0.097 0.000 1.123 33 R CA 1.061 57.083 56.100 -0.129 0.000 0.975 33 R CB -0.076 30.211 30.300 -0.023 0.000 0.866 33 R HN 0.007 nan 8.270 nan 0.000 0.446 34 K N 0.178 120.535 120.400 -0.072 0.000 2.209 34 K HA -0.074 4.253 4.320 0.011 0.000 0.204 34 K C 1.712 178.274 176.600 -0.063 0.000 1.048 34 K CA 1.277 57.533 56.287 -0.052 0.000 0.940 34 K CB 0.045 32.523 32.500 -0.037 0.000 0.729 34 K HN 0.136 nan 8.250 nan 0.000 0.451 35 A N 0.664 123.428 122.820 -0.094 0.000 2.275 35 A HA 0.093 4.420 4.320 0.011 0.000 0.212 35 A C 0.350 177.871 177.584 -0.106 0.000 1.201 35 A CA -0.099 51.884 52.037 -0.090 0.000 0.843 35 A CB 0.121 19.063 19.000 -0.097 0.000 0.873 35 A HN 0.112 nan 8.150 nan 0.000 0.492 36 S N -0.748 114.874 115.700 -0.131 0.000 3.608 36 S HA -0.144 4.333 4.470 0.011 0.000 0.382 36 S C 0.458 174.965 174.600 -0.155 0.000 0.945 36 S CA 0.267 58.395 58.200 -0.120 0.000 1.256 36 S CB -2.004 61.165 63.200 -0.053 0.000 0.913 36 S HN 1.547 nan 8.310 nan 0.000 0.518 37 A N 2.583 125.183 122.820 -0.367 0.000 2.477 37 A HA 0.458 4.785 4.320 0.011 0.000 0.246 37 A C 0.529 177.984 177.584 -0.215 0.000 1.078 37 A CA -0.214 51.574 52.037 -0.416 0.000 0.770 37 A CB 0.146 18.609 19.000 -0.895 0.000 1.011 37 A HN 0.742 nan 8.150 nan 0.000 0.494 38 H N 1.442 120.490 119.070 -0.037 0.000 2.562 38 H HA 0.489 5.052 4.556 0.012 0.000 0.314 38 H C -0.199 175.306 175.328 0.296 0.000 1.079 38 H CA -0.072 56.050 56.048 0.124 0.000 1.349 38 H CB 0.920 30.722 29.762 0.068 0.000 1.432 38 H HN 0.423 nan 8.280 nan 0.000 0.479 39 S N 2.921 118.797 115.700 0.293 0.000 2.565 39 S HA 0.222 4.699 4.470 0.011 0.000 0.276 39 S C 1.461 176.072 174.600 0.018 0.000 1.326 39 S CA -0.737 57.541 58.200 0.130 0.000 1.045 39 S CB -0.135 63.059 63.200 -0.010 0.000 0.918 39 S HN 0.721 nan 8.310 nan 0.000 0.505 40 I N 2.221 122.769 120.570 -0.035 0.000 4.018 40 I HA 0.465 4.642 4.170 0.011 0.000 0.337 40 I C -0.693 175.431 176.117 0.011 0.000 1.327 40 I CA -0.326 60.977 61.300 0.006 0.000 1.100 40 I CB 0.507 38.505 38.000 -0.002 0.000 1.025 40 I HN 0.209 nan 8.210 nan 0.000 0.396 41 V N 1.937 121.838 119.914 -0.021 0.000 2.417 41 V HA 0.420 4.546 4.120 0.011 0.000 0.291 41 V C -0.442 175.641 176.094 -0.017 0.000 1.024 41 V CA -0.337 61.952 62.300 -0.017 0.000 0.861 41 V CB 1.693 33.484 31.823 -0.052 0.000 0.985 41 V HN 0.254 nan 8.190 nan 0.000 0.436 42 E N 2.844 123.052 120.200 0.013 0.000 2.199 42 E HA 0.509 4.866 4.350 0.011 0.000 0.265 42 E C -1.437 175.178 176.600 0.024 0.000 0.882 42 E CA -0.436 55.972 56.400 0.014 0.000 0.759 42 E CB 1.858 31.573 29.700 0.024 0.000 1.148 42 E HN 0.688 nan 8.360 nan 0.000 0.412 43 C N 2.244 121.551 119.300 0.013 0.000 2.411 43 C HA 0.474 4.940 4.460 0.011 0.000 0.330 43 C C -0.337 174.661 174.990 0.013 0.000 1.224 43 C CA -0.650 58.380 59.018 0.019 0.000 1.770 43 C CB 0.842 28.588 27.740 0.010 0.000 2.297 43 C HN 0.678 nan 8.230 nan 0.000 0.507 44 D N 2.328 122.736 120.400 0.013 0.000 2.330 44 D HA 0.259 4.906 4.640 0.011 0.000 0.249 44 D C -2.042 174.248 176.300 -0.017 0.000 1.306 44 D CA -1.158 52.843 54.000 0.001 0.000 0.956 44 D CB 1.692 42.498 40.800 0.010 0.000 1.261 44 D HN 0.111 nan 8.370 nan 0.000 0.544 45 P HA -0.143 nan 4.420 nan 0.000 0.216 45 P C 1.688 178.943 177.300 -0.076 0.000 1.153 45 P CA 0.672 63.709 63.100 -0.105 0.000 0.858 45 P CB 0.523 32.143 31.700 -0.132 0.000 0.789 46 V N -0.501 119.387 119.914 -0.044 0.000 2.407 46 V HA -0.191 3.936 4.120 0.011 0.000 0.248 46 V C 2.379 178.460 176.094 -0.022 0.000 1.055 46 V CA 1.825 64.106 62.300 -0.031 0.000 1.049 46 V CB -0.980 30.832 31.823 -0.018 0.000 0.662 46 V HN 0.008 nan 8.190 nan 0.000 0.455 47 R N -0.092 120.399 120.500 -0.014 0.000 2.317 47 R HA 0.148 4.495 4.340 0.011 0.000 0.208 47 R C 0.816 177.120 176.300 0.006 0.000 0.914 47 R CA 0.122 56.219 56.100 -0.004 0.000 1.060 47 R CB -0.194 30.107 30.300 0.001 0.000 1.015 47 R HN 0.437 nan 8.270 nan 0.000 0.498 48 K N 0.879 121.279 120.400 -0.000 0.000 3.035 48 K HA -0.226 4.101 4.320 0.011 0.000 0.262 48 K C -1.048 175.608 176.600 0.094 0.000 1.024 48 K CA 1.262 57.565 56.287 0.026 0.000 0.748 48 K CB -1.123 31.394 32.500 0.028 0.000 1.247 48 K HN 0.437 nan 8.250 nan 0.000 0.482 49 E N -0.171 120.080 120.200 0.085 0.000 2.320 49 E HA 0.609 4.966 4.350 0.011 0.000 0.264 49 E C -1.079 175.614 176.600 0.156 0.000 0.923 49 E CA -1.124 55.354 56.400 0.131 0.000 0.796 49 E CB 2.825 32.566 29.700 0.068 0.000 1.262 49 E HN -0.007 nan 8.360 nan 0.000 0.428 50 V N 0.856 120.906 119.914 0.227 0.000 2.569 50 V HA 0.441 4.568 4.120 0.011 0.000 0.301 50 V C -1.313 174.908 176.094 0.212 0.000 1.044 50 V CA -0.252 62.170 62.300 0.203 0.000 0.874 50 V CB 1.794 33.758 31.823 0.235 0.000 1.002 50 V HN 0.633 nan 8.190 nan 0.000 0.424 51 S N 5.078 120.855 115.700 0.129 0.000 2.472 51 S HA 0.848 5.325 4.470 0.011 0.000 0.303 51 S C -0.983 173.677 174.600 0.100 0.000 1.099 51 S CA -0.465 57.797 58.200 0.104 0.000 1.077 51 S CB 1.535 64.768 63.200 0.054 0.000 1.031 51 S HN 0.832 nan 8.310 nan 0.000 0.487 52 V N 5.518 125.500 119.914 0.114 0.000 2.540 52 V HA 0.513 4.640 4.120 0.011 0.000 0.302 52 V C 0.200 176.337 176.094 0.073 0.000 1.035 52 V CA -0.959 61.400 62.300 0.098 0.000 0.873 52 V CB 1.598 33.505 31.823 0.139 0.000 0.992 52 V HN 0.877 nan 8.190 nan 0.000 0.428 53 R N 2.242 122.780 120.500 0.063 0.000 2.296 53 R HA 0.259 4.606 4.340 0.011 0.000 0.323 53 R C 1.006 177.344 176.300 0.064 0.000 1.067 53 R CA 0.463 56.600 56.100 0.062 0.000 0.946 53 R CB 0.829 31.175 30.300 0.077 0.000 0.991 53 R HN 0.947 nan 8.270 nan 0.000 0.448 54 T N 0.364 114.951 114.554 0.055 0.000 3.069 54 T HA 0.362 4.719 4.350 0.011 0.000 0.252 54 T C 0.600 175.329 174.700 0.048 0.000 1.053 54 T CA 0.088 62.219 62.100 0.052 0.000 0.964 54 T CB 0.662 69.557 68.868 0.045 0.000 1.005 54 T HN 0.661 nan 8.240 nan 0.000 0.532 55 G N -1.481 107.349 108.800 0.051 0.000 2.339 55 G HA2 0.537 4.504 3.960 0.011 0.000 0.302 55 G HA3 0.537 4.504 3.960 0.011 0.000 0.302 55 G C -0.095 174.829 174.900 0.039 0.000 1.425 55 G CA -0.140 44.987 45.100 0.045 0.000 0.899 55 G HN 1.286 nan 8.290 nan 0.000 0.619 56 G N -1.239 107.580 108.800 0.031 0.000 2.516 56 G HA2 0.336 4.303 3.960 0.011 0.000 0.220 56 G HA3 0.336 4.303 3.960 0.011 0.000 0.220 56 G C -0.730 174.181 174.900 0.018 0.000 1.165 56 G CA 0.115 45.228 45.100 0.022 0.000 1.013 56 G HN 1.663 nan 8.290 nan 0.000 0.590 57 L N -0.206 121.026 121.223 0.015 0.000 2.250 57 L HA 0.801 5.148 4.340 0.011 0.000 0.252 57 L C 1.851 178.731 176.870 0.016 0.000 1.054 57 L CA 0.225 55.067 54.840 0.004 0.000 0.856 57 L CB 0.995 43.051 42.059 -0.006 0.000 1.443 57 L HN 1.486 nan 8.230 nan 0.000 0.427 58 A N -0.591 122.234 122.820 0.008 0.000 2.208 58 A HA -0.043 4.284 4.320 0.011 0.000 0.209 58 A C 1.274 178.869 177.584 0.018 0.000 1.161 58 A CA 1.003 53.054 52.037 0.025 0.000 0.782 58 A CB -0.320 18.692 19.000 0.021 0.000 0.816 58 A HN 0.760 nan 8.150 nan 0.000 0.477 59 D N -0.708 119.698 120.400 0.009 0.000 2.355 59 D HA 0.099 4.746 4.640 0.011 0.000 0.206 59 D C 0.469 176.774 176.300 0.008 0.000 1.010 59 D CA 0.657 54.662 54.000 0.007 0.000 0.875 59 D CB 0.196 40.997 40.800 0.001 0.000 0.966 59 D HN 0.353 nan 8.370 nan 0.000 0.512 60 K N -0.129 120.277 120.400 0.010 0.000 2.570 60 K HA 0.432 4.759 4.320 0.011 0.000 0.256 60 K C -1.829 174.780 176.600 0.014 0.000 0.939 60 K CA -0.478 55.815 56.287 0.010 0.000 0.833 60 K CB 1.303 33.806 32.500 0.006 0.000 1.318 60 K HN 0.027 nan 8.250 nan 0.000 0.433 61 S N 0.568 116.277 115.700 0.015 0.000 2.611 61 S HA 0.438 4.915 4.470 0.011 0.000 0.270 61 S C -1.157 173.452 174.600 0.016 0.000 1.131 61 S CA -0.940 57.272 58.200 0.019 0.000 0.826 61 S CB 0.946 64.165 63.200 0.031 0.000 1.095 61 S HN 0.670 nan 8.310 nan 0.000 0.461 62 S N 0.551 116.260 115.700 0.016 0.000 2.608 62 S HA 0.912 5.389 4.470 0.011 0.000 0.291 62 S C -0.422 174.186 174.600 0.014 0.000 1.146 62 S CA -0.983 57.223 58.200 0.009 0.000 1.043 62 S CB 1.003 64.207 63.200 0.006 0.000 1.037 62 S HN 0.918 nan 8.310 nan 0.000 0.520 63 R N 0.148 120.650 120.500 0.003 0.000 2.739 63 R HA 0.529 4.875 4.340 0.011 0.000 0.271 63 R C -1.335 174.951 176.300 -0.023 0.000 1.010 63 R CA -0.939 55.165 56.100 0.007 0.000 0.897 63 R CB 1.994 32.302 30.300 0.012 0.000 1.236 63 R HN 0.585 nan 8.270 nan 0.000 0.466 64 K N 1.221 121.610 120.400 -0.018 0.000 2.292 64 K HA 0.392 4.719 4.320 0.011 0.000 0.257 64 K C -0.679 175.828 176.600 -0.155 0.000 0.940 64 K CA -0.610 55.607 56.287 -0.117 0.000 0.811 64 K CB 2.268 34.733 32.500 -0.058 0.000 1.120 64 K HN 0.711 nan 8.250 nan 0.000 0.428 65 T N -0.764 113.584 114.554 -0.343 0.000 2.912 65 T HA 0.619 4.976 4.350 0.011 0.000 0.288 65 T C -0.900 173.472 174.700 -0.546 0.000 1.030 65 T CA -0.720 61.232 62.100 -0.246 0.000 1.020 65 T CB 0.670 69.460 68.868 -0.131 0.000 1.056 65 T HN 0.400 nan 8.240 nan 0.000 0.480 66 Y N -0.629 119.639 120.300 -0.052 0.000 2.534 66 Y HA 0.588 5.146 4.550 0.012 0.000 0.345 66 Y C 0.221 176.013 175.900 -0.180 0.000 1.031 66 Y CA -1.007 56.977 58.100 -0.194 0.000 1.022 66 Y CB 2.598 40.966 38.460 -0.154 0.000 1.292 66 Y HN 0.738 nan 8.280 nan 0.000 0.459 67 T N 3.509 117.948 114.554 -0.192 0.000 2.823 67 T HA 0.698 5.055 4.350 0.011 0.000 0.279 67 T C -1.075 173.410 174.700 -0.358 0.000 0.998 67 T CA -0.477 61.548 62.100 -0.125 0.000 0.994 67 T CB 0.411 69.241 68.868 -0.064 0.000 0.960 67 T HN 0.346 nan 8.240 nan 0.000 0.448 68 F N 0.122 120.124 119.950 0.088 0.000 2.691 68 F HA 0.392 4.924 4.527 0.009 0.000 0.334 68 F C 1.507 177.321 175.800 0.025 0.000 1.107 68 F CA -1.065 56.975 58.000 0.067 0.000 0.991 68 F CB 1.112 40.150 39.000 0.063 0.000 1.400 68 F HN 0.481 nan 8.300 nan 0.000 0.503 69 D N 0.302 120.842 120.400 0.233 0.000 2.219 69 D HA -0.025 4.622 4.640 0.011 0.000 0.205 69 D C 0.205 176.548 176.300 0.072 0.000 0.970 69 D CA 1.710 55.778 54.000 0.114 0.000 0.851 69 D CB 0.323 41.183 40.800 0.099 0.000 0.943 69 D HN 0.227 nan 8.370 nan 0.000 0.488 70 M N -0.368 119.281 119.600 0.081 0.000 2.603 70 M HA 0.281 4.768 4.480 0.011 0.000 0.275 70 M C -1.659 174.579 176.300 -0.102 0.000 1.226 70 M CA -0.591 54.666 55.300 -0.072 0.000 0.870 70 M CB 3.611 36.146 32.600 -0.108 0.000 1.716 70 M HN -0.428 nan 8.290 nan 0.000 0.482 71 V N 1.771 121.498 119.914 -0.311 0.000 2.733 71 V HA 0.604 4.731 4.120 0.011 0.000 0.306 71 V C -1.686 174.154 176.094 -0.424 0.000 1.084 71 V CA -0.575 61.596 62.300 -0.215 0.000 0.905 71 V CB 2.348 34.142 31.823 -0.049 0.000 1.010 71 V HN 0.666 nan 8.190 nan 0.000 0.424 72 F N 1.945 121.892 119.950 -0.005 0.000 2.507 72 F HA 0.820 5.353 4.527 0.010 0.000 0.325 72 F C 0.834 176.623 175.800 -0.019 0.000 1.116 72 F CA -0.390 57.607 58.000 -0.004 0.000 0.930 72 F CB 2.252 41.253 39.000 0.001 0.000 1.146 72 F HN 0.616 nan 8.300 nan 0.000 0.447 73 G N 0.524 109.416 108.800 0.154 0.000 2.531 73 G HA2 0.490 4.457 3.960 0.011 0.000 0.313 73 G HA3 0.490 4.457 3.960 0.011 0.000 0.313 73 G C 0.775 175.699 174.900 0.039 0.000 1.238 73 G CA -0.313 44.823 45.100 0.060 0.000 0.994 73 G HN 0.853 nan 8.290 nan 0.000 0.493 74 A N -0.286 122.518 122.820 -0.026 0.000 1.997 74 A HA -0.141 4.186 4.320 0.011 0.000 0.221 74 A C 2.547 180.118 177.584 -0.022 0.000 1.172 74 A CA 2.977 54.979 52.037 -0.058 0.000 0.645 74 A CB -0.787 18.143 19.000 -0.116 0.000 0.813 74 A HN 1.324 nan 8.150 nan 0.000 0.454 75 S N -1.080 114.625 115.700 0.009 0.000 2.522 75 S HA 0.018 4.495 4.470 0.011 0.000 0.227 75 S C 0.800 175.429 174.600 0.047 0.000 0.986 75 S CA 0.704 58.919 58.200 0.025 0.000 0.929 75 S CB -0.928 62.291 63.200 0.032 0.000 0.769 75 S HN 0.410 nan 8.310 nan 0.000 0.529 76 T N 4.001 118.597 114.554 0.070 0.000 2.908 76 T HA 0.180 4.536 4.350 0.011 0.000 0.301 76 T C 0.196 174.919 174.700 0.038 0.000 1.019 76 T CA 0.090 62.237 62.100 0.079 0.000 1.152 76 T CB 0.364 69.289 68.868 0.096 0.000 0.966 76 T HN 0.197 nan 8.240 nan 0.000 0.540 77 K N 2.524 122.941 120.400 0.028 0.000 2.132 77 K HA 0.285 4.612 4.320 0.011 0.000 0.241 77 K C 1.539 178.137 176.600 -0.004 0.000 1.000 77 K CA -0.816 55.489 56.287 0.030 0.000 0.911 77 K CB 0.780 33.291 32.500 0.018 0.000 1.093 77 K HN 0.481 nan 8.250 nan 0.000 0.460 78 Q N 0.441 120.241 119.800 0.000 0.000 2.124 78 Q HA -0.144 4.203 4.340 0.011 0.000 0.202 78 Q C 1.846 177.819 176.000 -0.044 0.000 0.977 78 Q CA 1.147 56.919 55.803 -0.052 0.000 0.850 78 Q CB -0.253 28.413 28.738 -0.120 0.000 0.901 78 Q HN 0.495 nan 8.270 nan 0.000 0.429 79 I N 1.847 122.397 120.570 -0.032 0.000 2.286 79 I HA -0.236 3.941 4.170 0.011 0.000 0.248 79 I C 1.171 177.309 176.117 0.036 0.000 1.115 79 I CA 1.459 62.763 61.300 0.008 0.000 1.392 79 I CB -0.218 37.776 38.000 -0.010 0.000 1.065 79 I HN 0.000 nan 8.210 nan 0.000 0.418 80 D N 0.005 120.404 120.400 -0.000 0.000 2.104 80 D HA -0.162 4.485 4.640 0.011 0.000 0.194 80 D C 2.430 178.673 176.300 -0.095 0.000 0.994 80 D CA 1.607 55.610 54.000 0.005 0.000 0.830 80 D CB -0.595 40.221 40.800 0.027 0.000 0.959 80 D HN 0.280 nan 8.370 nan 0.000 0.452 81 V N 0.353 120.116 119.914 -0.253 0.000 2.295 81 V HA -0.272 3.855 4.120 0.011 0.000 0.246 81 V C 2.197 178.221 176.094 -0.118 0.000 1.049 81 V CA 1.480 63.552 62.300 -0.381 0.000 1.024 81 V CB -0.639 30.987 31.823 -0.329 0.000 0.648 81 V HN 0.195 nan 8.190 nan 0.000 0.447 82 Y N 0.918 121.144 120.300 -0.124 0.000 2.145 82 Y HA -0.239 4.318 4.550 0.011 0.000 0.286 82 Y C 2.765 178.647 175.900 -0.029 0.000 1.145 82 Y CA 1.879 59.938 58.100 -0.068 0.000 1.148 82 Y CB -0.102 38.322 38.460 -0.060 0.000 0.981 82 Y HN 0.079 nan 8.280 nan 0.000 0.507 83 R N -0.400 120.122 120.500 0.036 0.000 2.073 83 R HA -0.152 4.195 4.340 0.011 0.000 0.234 83 R C 2.596 178.872 176.300 -0.040 0.000 1.134 83 R CA 1.824 57.920 56.100 -0.006 0.000 0.952 83 R CB -0.481 29.859 30.300 0.066 0.000 0.850 83 R HN 0.465 nan 8.270 nan 0.000 0.433 84 S N -0.299 115.416 115.700 0.025 0.000 2.446 84 S HA -0.047 4.430 4.470 0.011 0.000 0.225 84 S C 1.968 176.602 174.600 0.057 0.000 1.016 84 S CA 0.797 59.049 58.200 0.086 0.000 0.943 84 S CB 0.200 63.556 63.200 0.261 0.000 0.786 84 S HN 0.269 nan 8.310 nan 0.000 0.508 85 V N -0.459 119.457 119.914 0.002 0.000 3.013 85 V HA 0.284 4.411 4.120 0.011 0.000 0.238 85 V C 1.907 177.935 176.094 -0.110 0.000 1.161 85 V CA 0.607 62.901 62.300 -0.009 0.000 1.170 85 V CB -0.200 31.655 31.823 0.052 0.000 0.917 85 V HN 0.295 nan 8.190 nan 0.000 0.478 86 V N -0.083 119.689 119.914 -0.236 0.000 2.346 86 V HA -0.164 3.963 4.120 0.011 0.000 0.244 86 V C 2.809 178.637 176.094 -0.442 0.000 1.037 86 V CA 2.066 64.160 62.300 -0.344 0.000 1.029 86 V CB -0.832 30.721 31.823 -0.450 0.000 0.663 86 V HN 0.720 nan 8.190 nan 0.000 0.454 87 C N 0.944 119.867 119.300 -0.629 0.000 2.376 87 C HA -0.132 4.335 4.460 0.011 0.000 0.275 87 C C 0.648 175.517 174.990 -0.202 0.000 1.200 87 C CA 2.103 60.870 59.018 -0.419 0.000 1.756 87 C CB -1.595 25.964 27.740 -0.302 0.000 2.050 87 C HN 0.450 nan 8.230 nan 0.000 0.460 88 P HA -0.070 nan 4.420 nan 0.000 0.215 88 P C 1.481 178.725 177.300 -0.094 0.000 1.153 88 P CA 1.550 64.590 63.100 -0.099 0.000 0.853 88 P CB -0.193 31.463 31.700 -0.073 0.000 0.788 89 I N -1.441 119.071 120.570 -0.096 0.000 2.226 89 I HA -0.207 3.970 4.170 0.011 0.000 0.245 89 I C 2.200 178.279 176.117 -0.063 0.000 1.100 89 I CA 0.989 62.248 61.300 -0.069 0.000 1.374 89 I CB -0.672 37.297 38.000 -0.052 0.000 1.057 89 I HN -0.060 nan 8.210 nan 0.000 0.413 90 L N 0.901 122.075 121.223 -0.081 0.000 2.131 90 L HA -0.219 4.128 4.340 0.011 0.000 0.210 90 L C 1.886 178.724 176.870 -0.053 0.000 1.092 90 L CA 1.963 56.771 54.840 -0.053 0.000 0.759 90 L CB -0.856 41.178 42.059 -0.042 0.000 0.903 90 L HN 0.163 nan 8.230 nan 0.000 0.435 91 D N -0.354 120.006 120.400 -0.067 0.000 2.117 91 D HA -0.228 4.418 4.640 0.011 0.000 0.197 91 D C 2.061 178.324 176.300 -0.063 0.000 0.987 91 D CA 1.407 55.369 54.000 -0.064 0.000 0.829 91 D CB 0.070 40.829 40.800 -0.068 0.000 0.961 91 D HN 0.560 nan 8.370 nan 0.000 0.460 92 E N 0.242 120.396 120.200 -0.078 0.000 2.110 92 E HA -0.128 4.229 4.350 0.011 0.000 0.193 92 E C 2.104 178.706 176.600 0.003 0.000 0.988 92 E CA 0.588 56.926 56.400 -0.104 0.000 0.804 92 E CB 0.212 29.826 29.700 -0.143 0.000 0.745 92 E HN -0.011 nan 8.360 nan 0.000 0.458 93 V N 1.489 121.408 119.914 0.009 0.000 2.332 93 V HA -0.277 3.850 4.120 0.011 0.000 0.248 93 V C 2.291 178.398 176.094 0.021 0.000 1.055 93 V CA 1.276 63.595 62.300 0.032 0.000 1.038 93 V CB -0.411 31.412 31.823 0.000 0.000 0.651 93 V HN 0.398 nan 8.190 nan 0.000 0.450 94 I N -0.522 120.040 120.570 -0.013 0.000 2.361 94 I HA -0.231 3.946 4.170 0.011 0.000 0.251 94 I C 2.290 178.413 176.117 0.009 0.000 1.133 94 I CA 1.757 63.039 61.300 -0.030 0.000 1.413 94 I CB -1.007 36.956 38.000 -0.061 0.000 1.073 94 I HN 0.346 nan 8.210 nan 0.000 0.424 95 M N -0.080 119.545 119.600 0.041 0.000 2.630 95 M HA 0.032 4.519 4.480 0.011 0.000 0.254 95 M C 1.222 177.635 176.300 0.188 0.000 1.092 95 M CA 0.893 56.250 55.300 0.094 0.000 1.087 95 M CB -0.154 32.484 32.600 0.063 0.000 1.453 95 M HN 0.461 nan 8.290 nan 0.000 0.509 96 G N -0.099 108.794 108.800 0.155 0.000 2.167 96 G HA2 -0.229 3.738 3.960 0.011 0.000 0.194 96 G HA3 -0.229 3.738 3.960 0.011 0.000 0.194 96 G C -0.547 174.392 174.900 0.065 0.000 1.027 96 G CA -0.610 44.545 45.100 0.091 0.000 0.717 96 G HN 0.365 nan 8.290 nan 0.000 0.501 97 Y N 0.008 120.292 120.300 -0.028 0.000 2.631 97 Y HA 0.672 5.229 4.550 0.011 0.000 0.328 97 Y C 0.538 176.421 175.900 -0.028 0.000 1.118 97 Y CA -1.417 56.669 58.100 -0.023 0.000 1.206 97 Y CB 1.175 39.624 38.460 -0.019 0.000 1.337 97 Y HN 0.098 nan 8.280 nan 0.000 0.515 98 N N 0.410 119.180 118.700 0.117 0.000 2.400 98 N HA 0.477 5.224 4.740 0.011 0.000 0.288 98 N C -1.504 174.050 175.510 0.073 0.000 1.024 98 N CA -0.154 52.928 53.050 0.054 0.000 0.894 98 N CB 1.352 39.844 38.487 0.008 0.000 1.173 98 N HN 0.446 nan 8.380 nan 0.000 0.487 99 C N 0.482 119.806 119.300 0.040 0.000 2.797 99 C HA 0.706 5.173 4.460 0.011 0.000 0.306 99 C C -0.036 174.954 174.990 -0.000 0.000 1.207 99 C CA -0.490 58.546 59.018 0.030 0.000 1.507 99 C CB 1.981 29.737 27.740 0.025 0.000 2.028 99 C HN 0.609 nan 8.230 nan 0.000 0.475 100 T N 2.506 117.057 114.554 -0.005 0.000 2.916 100 T HA 0.654 5.011 4.350 0.011 0.000 0.298 100 T C -1.027 173.642 174.700 -0.051 0.000 1.031 100 T CA -0.211 61.844 62.100 -0.074 0.000 0.993 100 T CB 0.952 69.741 68.868 -0.131 0.000 1.045 100 T HN 0.481 nan 8.240 nan 0.000 0.454 101 I N 2.960 123.467 120.570 -0.105 0.000 2.447 101 I HA 0.473 4.650 4.170 0.011 0.000 0.287 101 I C -1.069 175.011 176.117 -0.060 0.000 1.023 101 I CA -0.753 60.542 61.300 -0.008 0.000 1.083 101 I CB 1.474 39.485 38.000 0.018 0.000 1.245 101 I HN 0.492 nan 8.210 nan 0.000 0.434 102 F N 4.105 124.102 119.950 0.079 0.000 2.397 102 F HA 0.694 5.229 4.527 0.013 0.000 0.331 102 F C 0.556 176.418 175.800 0.104 0.000 1.090 102 F CA -0.494 57.567 58.000 0.101 0.000 1.065 102 F CB 1.775 40.848 39.000 0.123 0.000 1.184 102 F HN 0.415 nan 8.300 nan 0.000 0.499 103 A N 3.476 126.485 122.820 0.314 0.000 2.304 103 A HA 0.614 4.940 4.320 0.011 0.000 0.314 103 A C -2.019 175.707 177.584 0.237 0.000 1.187 103 A CA -0.506 51.656 52.037 0.208 0.000 0.810 103 A CB 0.343 19.416 19.000 0.120 0.000 1.183 103 A HN 0.701 nan 8.150 nan 0.000 0.487 104 Y N 1.782 122.119 120.300 0.062 0.000 2.442 104 Y HA 0.666 5.218 4.550 0.004 0.000 0.344 104 Y C 0.185 176.048 175.900 -0.061 0.000 0.976 104 Y CA 0.313 58.407 58.100 -0.010 0.000 1.040 104 Y CB 1.988 40.421 38.460 -0.045 0.000 1.228 104 Y HN 1.393 nan 8.280 nan 0.000 0.451 105 G N 4.193 112.614 108.800 -0.633 0.000 2.337 105 G HA2 0.125 4.092 3.960 0.011 0.000 0.298 105 G HA3 0.125 4.092 3.960 0.011 0.000 0.298 105 G C -1.943 172.738 174.900 -0.365 0.000 1.335 105 G CA -1.077 43.790 45.100 -0.388 0.000 0.875 105 G HN 0.805 nan 8.290 nan 0.000 0.579 106 Q N -0.048 119.618 119.800 -0.223 0.000 2.392 106 Q HA 0.433 4.780 4.340 0.011 0.000 0.262 106 Q C 0.255 176.177 176.000 -0.130 0.000 1.003 106 Q CA 0.199 55.901 55.803 -0.168 0.000 0.888 106 Q CB 0.350 29.025 28.738 -0.105 0.000 1.260 106 Q HN 0.505 nan 8.270 nan 0.000 0.435 107 T N 2.728 117.213 114.554 -0.115 0.000 2.908 107 T HA 0.252 4.609 4.350 0.011 0.000 0.301 107 T C 0.907 175.572 174.700 -0.059 0.000 1.019 107 T CA 1.058 63.108 62.100 -0.084 0.000 1.152 107 T CB 0.153 68.978 68.868 -0.072 0.000 0.966 107 T HN 0.965 nan 8.240 nan 0.000 0.540 108 G N 2.538 111.311 108.800 -0.045 0.000 2.176 108 G HA2 -0.324 3.643 3.960 0.011 0.000 0.253 108 G HA3 -0.324 3.643 3.960 0.011 0.000 0.253 108 G C 0.959 175.834 174.900 -0.042 0.000 0.979 108 G CA 0.689 45.769 45.100 -0.034 0.000 0.641 108 G HN 0.968 nan 8.290 nan 0.000 0.530 109 T N -2.388 112.137 114.554 -0.049 0.000 3.081 109 T HA 0.462 4.819 4.350 0.011 0.000 0.255 109 T C 2.020 176.692 174.700 -0.045 0.000 1.113 109 T CA 1.613 63.681 62.100 -0.054 0.000 1.082 109 T CB 0.562 69.394 68.868 -0.060 0.000 0.939 109 T HN 2.115 nan 8.240 nan 0.000 0.506 110 G N 1.009 109.801 108.800 -0.013 0.000 2.200 110 G HA2 -0.143 3.824 3.960 0.011 0.000 0.145 110 G HA3 -0.143 3.824 3.960 0.011 0.000 0.145 110 G C 0.697 175.654 174.900 0.096 0.000 1.021 110 G CA 0.076 45.205 45.100 0.047 0.000 0.720 110 G HN 0.430 nan 8.290 nan 0.000 0.494 111 K N -0.068 120.362 120.400 0.049 0.000 2.002 111 K HA -0.050 4.277 4.320 0.011 0.000 0.209 111 K C 2.504 179.139 176.600 0.059 0.000 1.048 111 K CA 1.917 58.232 56.287 0.046 0.000 0.930 111 K CB -0.286 32.221 32.500 0.011 0.000 0.714 111 K HN 0.252 nan 8.250 nan 0.000 0.438 112 T N 1.051 115.642 114.554 0.060 0.000 2.821 112 T HA -0.120 4.237 4.350 0.011 0.000 0.267 112 T C 1.483 176.217 174.700 0.056 0.000 1.046 112 T CA 0.976 63.105 62.100 0.047 0.000 1.139 112 T CB -0.309 68.587 68.868 0.047 0.000 0.871 112 T HN 0.166 nan 8.240 nan 0.000 0.454 113 F N 2.087 122.023 119.950 -0.023 0.000 2.095 113 F HA -0.189 4.344 4.527 0.010 0.000 0.298 113 F C 2.463 178.243 175.800 -0.033 0.000 1.104 113 F CA 1.508 59.493 58.000 -0.025 0.000 1.232 113 F CB -0.718 38.267 39.000 -0.025 0.000 0.987 113 F HN 0.065 nan 8.300 nan 0.000 0.475 114 T N 0.284 114.904 114.554 0.111 0.000 2.737 114 T HA -0.207 4.150 4.350 0.011 0.000 0.265 114 T C 1.842 176.502 174.700 -0.066 0.000 1.038 114 T CA 1.766 63.875 62.100 0.015 0.000 1.144 114 T CB -0.285 68.621 68.868 0.065 0.000 0.866 114 T HN 0.137 nan 8.240 nan 0.000 0.434 115 M N 0.794 120.369 119.600 -0.042 0.000 2.200 115 M HA 0.060 4.547 4.480 0.011 0.000 0.265 115 M C 1.853 178.080 176.300 -0.123 0.000 1.066 115 M CA 1.464 56.728 55.300 -0.060 0.000 1.127 115 M CB -0.171 32.413 32.600 -0.026 0.000 1.379 115 M HN 0.271 nan 8.290 nan 0.000 0.420 116 E N -1.818 118.299 120.200 -0.137 0.000 2.367 116 E HA 0.411 4.768 4.350 0.011 0.000 0.204 116 E C 0.991 177.466 176.600 -0.207 0.000 0.840 116 E CA 0.332 56.632 56.400 -0.167 0.000 1.051 116 E CB 0.292 29.921 29.700 -0.118 0.000 1.051 116 E HN 0.408 nan 8.360 nan 0.000 0.509 117 G N 2.347 110.968 108.800 -0.299 0.000 2.741 117 G HA2 -0.248 3.719 3.960 0.011 0.000 0.222 117 G HA3 -0.248 3.719 3.960 0.011 0.000 0.222 117 G C -0.461 174.284 174.900 -0.259 0.000 1.364 117 G CA 0.095 44.901 45.100 -0.490 0.000 0.866 117 G HN 0.299 nan 8.290 nan 0.000 0.555 118 E N -1.302 118.769 120.200 -0.214 0.000 2.460 118 E HA 0.742 5.099 4.350 0.011 0.000 0.277 118 E C -0.719 175.886 176.600 0.009 0.000 1.010 118 E CA -1.363 55.016 56.400 -0.035 0.000 0.838 118 E CB 1.143 30.876 29.700 0.055 0.000 1.448 118 E HN 0.462 nan 8.360 nan 0.000 0.462 119 R N 0.618 121.158 120.500 0.067 0.000 2.357 119 R HA 0.399 4.746 4.340 0.011 0.000 0.296 119 R C -0.359 176.002 176.300 0.101 0.000 1.052 119 R CA -0.665 55.489 56.100 0.091 0.000 0.988 119 R CB 1.211 31.584 30.300 0.121 0.000 1.025 119 R HN 0.502 nan 8.270 nan 0.000 0.469 120 S N 4.002 119.776 115.700 0.124 0.000 2.572 120 S HA 0.181 4.658 4.470 0.011 0.000 0.279 120 S C -1.984 172.694 174.600 0.130 0.000 1.341 120 S CA -0.720 57.575 58.200 0.158 0.000 1.043 120 S CB 0.380 63.751 63.200 0.285 0.000 0.887 120 S HN 0.327 nan 8.310 nan 0.000 0.516 121 P HA 0.079 nan 4.420 nan 0.000 0.270 121 P C 0.357 177.685 177.300 0.047 0.000 1.223 121 P CA 0.003 63.144 63.100 0.069 0.000 0.785 121 P CB 0.166 31.901 31.700 0.059 0.000 0.923 122 N N 0.904 119.624 118.700 0.032 0.000 2.725 122 N HA -0.253 4.494 4.740 0.011 0.000 0.249 122 N C -0.739 174.770 175.510 -0.002 0.000 1.103 122 N CA 0.375 53.431 53.050 0.011 0.000 0.707 122 N CB -0.889 37.596 38.487 -0.002 0.000 1.043 122 N HN 0.597 nan 8.380 nan 0.000 0.553 123 E N -1.249 118.961 120.200 0.018 0.000 2.228 123 E HA -0.296 4.061 4.350 0.011 0.000 0.213 123 E C 0.527 177.098 176.600 -0.048 0.000 1.282 123 E CA 0.865 57.270 56.400 0.009 0.000 0.707 123 E CB -0.724 28.980 29.700 0.007 0.000 1.150 123 E HN 0.632 nan 8.360 nan 0.000 0.362 124 E N -0.888 119.259 120.200 -0.088 0.000 2.028 124 E HA -0.141 4.216 4.350 0.011 0.000 0.191 124 E C 0.291 176.616 176.600 -0.459 0.000 0.988 124 E CA 1.376 57.571 56.400 -0.342 0.000 0.799 124 E CB 0.144 29.513 29.700 -0.552 0.000 0.755 124 E HN 0.314 nan 8.360 nan 0.000 0.447 125 Y N -0.357 119.920 120.300 -0.039 0.000 2.621 125 Y HA 0.232 4.789 4.550 0.012 0.000 0.334 125 Y C 0.664 176.511 175.900 -0.088 0.000 1.074 125 Y CA -1.305 56.753 58.100 -0.070 0.000 1.149 125 Y CB 0.572 38.982 38.460 -0.083 0.000 1.302 125 Y HN -0.181 nan 8.280 nan 0.000 0.501 126 T N -1.992 112.586 114.554 0.039 0.000 2.788 126 T HA 0.003 4.360 4.350 0.011 0.000 0.287 126 T C 1.019 175.639 174.700 -0.134 0.000 1.007 126 T CA -0.627 61.418 62.100 -0.092 0.000 1.005 126 T CB 0.529 69.274 68.868 -0.206 0.000 1.012 126 T HN 0.953 nan 8.240 nan 0.000 0.530 127 W N 0.674 121.794 121.300 -0.300 0.000 2.425 127 W HA -0.038 4.629 4.660 0.012 0.000 0.277 127 W C 0.732 177.092 176.519 -0.266 0.000 1.231 127 W CA 0.981 58.110 57.345 -0.361 0.000 1.248 127 W CB -0.853 28.168 29.460 -0.732 0.000 1.117 127 W HN 0.662 nan 8.180 nan 0.000 0.568 128 E N 1.123 120.665 120.200 -1.096 0.000 2.208 128 E HA -0.135 4.222 4.350 0.011 0.000 0.193 128 E C 1.576 177.811 176.600 -0.607 0.000 0.988 128 E CA 1.601 57.320 56.400 -1.135 0.000 0.828 128 E CB -0.292 28.692 29.700 -1.193 0.000 0.763 128 E HN 0.491 nan 8.360 nan 0.000 0.478 129 E N 0.285 120.245 120.200 -0.399 0.000 2.526 129 E HA 0.021 4.377 4.350 0.011 0.000 0.208 129 E C -0.125 176.254 176.600 -0.367 0.000 0.997 129 E CA -0.196 56.031 56.400 -0.289 0.000 0.961 129 E CB 0.413 30.031 29.700 -0.137 0.000 1.030 129 E HN 0.072 nan 8.360 nan 0.000 0.483 130 D N 2.966 123.181 120.400 -0.307 0.000 2.412 130 D HA -0.016 4.631 4.640 0.011 0.000 0.257 130 D C -1.261 174.800 176.300 -0.399 0.000 1.217 130 D CA -1.685 52.079 54.000 -0.393 0.000 0.897 130 D CB 1.168 41.900 40.800 -0.114 0.000 1.132 130 D HN -0.004 nan 8.370 nan 0.000 0.493 131 P HA -0.084 nan 4.420 nan 0.000 0.228 131 P C 1.208 178.388 177.300 -0.199 0.000 1.151 131 P CA 0.535 63.441 63.100 -0.324 0.000 0.770 131 P CB 0.331 31.836 31.700 -0.325 0.000 0.786 132 L N -1.252 119.862 121.223 -0.181 0.000 2.592 132 L HA 0.253 4.600 4.340 0.011 0.000 0.227 132 L C 1.262 177.962 176.870 -0.283 0.000 1.127 132 L CA -0.491 54.251 54.840 -0.164 0.000 0.884 132 L CB -0.446 41.590 42.059 -0.038 0.000 1.065 132 L HN -0.136 nan 8.230 nan 0.000 0.457 133 A N 0.523 123.213 122.820 -0.217 0.000 2.498 133 A HA 0.473 4.800 4.320 0.011 0.000 0.239 133 A C 0.760 178.191 177.584 -0.256 0.000 1.068 133 A CA 0.465 52.388 52.037 -0.190 0.000 0.766 133 A CB 0.178 19.102 19.000 -0.128 0.000 1.003 133 A HN 0.281 nan 8.150 nan 0.000 0.497 134 G N 0.085 108.735 108.800 -0.250 0.000 2.606 134 G HA2 0.442 4.408 3.960 0.011 0.000 0.262 134 G HA3 0.442 4.408 3.960 0.011 0.000 0.262 134 G C 0.927 175.736 174.900 -0.152 0.000 1.394 134 G CA -0.355 44.599 45.100 -0.242 0.000 1.044 134 G HN 0.615 nan 8.290 nan 0.000 0.553 135 I N -0.182 120.333 120.570 -0.092 0.000 2.163 135 I HA -0.176 4.001 4.170 0.011 0.000 0.243 135 I C 2.658 178.750 176.117 -0.042 0.000 1.085 135 I CA 1.095 62.398 61.300 0.004 0.000 1.347 135 I CB -0.243 37.770 38.000 0.022 0.000 1.044 135 I HN 0.349 nan 8.210 nan 0.000 0.408 136 I N 1.025 121.505 120.570 -0.151 0.000 2.099 136 I HA -0.210 3.967 4.170 0.011 0.000 0.239 136 I C -0.187 175.830 176.117 -0.166 0.000 1.066 136 I CA 1.684 62.827 61.300 -0.262 0.000 1.324 136 I CB -1.904 35.754 38.000 -0.571 0.000 1.037 136 I HN 0.182 nan 8.210 nan 0.000 0.401 137 P HA -0.186 nan 4.420 nan 0.000 0.215 137 P C 1.462 178.809 177.300 0.078 0.000 1.157 137 P CA 1.723 64.824 63.100 0.002 0.000 0.868 137 P CB -0.249 31.477 31.700 0.043 0.000 0.788 138 R N -0.637 119.816 120.500 -0.078 0.000 2.117 138 R HA -0.084 4.263 4.340 0.011 0.000 0.243 138 R C 2.529 178.737 176.300 -0.153 0.000 1.143 138 R CA 2.018 57.958 56.100 -0.267 0.000 0.968 138 R CB -1.271 28.579 30.300 -0.751 0.000 0.863 138 R HN 0.251 nan 8.270 nan 0.000 0.444 139 T N 1.533 116.094 114.554 0.013 0.000 2.668 139 T HA -0.078 4.279 4.350 0.011 0.000 0.262 139 T C 1.791 176.567 174.700 0.126 0.000 1.045 139 T CA 0.880 63.078 62.100 0.163 0.000 1.152 139 T CB -0.109 68.848 68.868 0.148 0.000 0.864 139 T HN 0.002 nan 8.240 nan 0.000 0.419 140 L N 0.795 122.100 121.223 0.136 0.000 1.990 140 L HA -0.152 4.195 4.340 0.011 0.000 0.213 140 L C 2.368 179.424 176.870 0.310 0.000 1.072 140 L CA 2.123 57.081 54.840 0.197 0.000 0.755 140 L CB -1.683 40.532 42.059 0.260 0.000 0.889 140 L HN 0.442 nan 8.230 nan 0.000 0.432 141 H N -0.099 119.143 119.070 0.287 0.000 2.289 141 H HA -0.189 4.374 4.556 0.011 0.000 0.296 141 H C 2.287 177.733 175.328 0.195 0.000 1.091 141 H CA 2.025 58.261 56.048 0.313 0.000 1.274 141 H CB 0.196 30.085 29.762 0.211 0.000 1.364 141 H HN 0.239 nan 8.280 nan 0.000 0.490 142 Q N 0.184 120.056 119.800 0.121 0.000 2.135 142 Q HA -0.132 4.215 4.340 0.011 0.000 0.204 142 Q C 2.752 178.731 176.000 -0.036 0.000 0.981 142 Q CA 1.473 57.303 55.803 0.044 0.000 0.856 142 Q CB -0.242 28.596 28.738 0.168 0.000 0.902 142 Q HN 0.610 nan 8.270 nan 0.000 0.425 143 I N -0.045 120.487 120.570 -0.062 0.000 2.118 143 I HA -0.292 3.885 4.170 0.011 0.000 0.241 143 I C 1.691 177.601 176.117 -0.345 0.000 1.070 143 I CA 1.362 62.515 61.300 -0.245 0.000 1.327 143 I CB -0.334 37.460 38.000 -0.343 0.000 1.034 143 I HN 0.080 nan 8.210 nan 0.000 0.405 144 F N 0.473 120.397 119.950 -0.043 0.000 2.771 144 F HA -0.106 4.428 4.527 0.012 0.000 0.299 144 F C 2.274 178.032 175.800 -0.069 0.000 1.177 144 F CA 0.759 58.776 58.000 0.029 0.000 1.450 144 F CB -0.319 38.758 39.000 0.127 0.000 1.114 144 F HN 0.102 nan 8.300 nan 0.000 0.587 145 E N 0.441 120.628 120.200 -0.022 0.000 2.162 145 E HA -0.002 4.355 4.350 0.011 0.000 0.193 145 E C 1.853 178.421 176.600 -0.053 0.000 0.953 145 E CA 0.891 57.255 56.400 -0.060 0.000 0.849 145 E CB 0.052 29.671 29.700 -0.135 0.000 0.810 145 E HN 0.084 nan 8.360 nan 0.000 0.470 146 K N -0.202 120.144 120.400 -0.091 0.000 2.314 146 K HA 0.048 4.375 4.320 0.011 0.000 0.198 146 K C 1.429 177.940 176.600 -0.149 0.000 1.045 146 K CA 0.366 56.597 56.287 -0.093 0.000 0.988 146 K CB 0.332 32.782 32.500 -0.082 0.000 0.783 146 K HN 0.130 nan 8.250 nan 0.000 0.484 147 L N 0.539 121.595 121.223 -0.279 0.000 2.253 147 L HA 0.025 4.372 4.340 0.011 0.000 0.205 147 L C 2.074 178.830 176.870 -0.189 0.000 1.078 147 L CA 1.571 56.158 54.840 -0.423 0.000 0.805 147 L CB -0.478 40.922 42.059 -1.098 0.000 0.963 147 L HN -0.008 nan 8.230 nan 0.000 0.459 148 T N -0.807 113.732 114.554 -0.026 0.000 2.962 148 T HA -0.177 4.180 4.350 0.011 0.000 0.270 148 T C 1.557 176.322 174.700 0.109 0.000 1.088 148 T CA 1.224 63.459 62.100 0.224 0.000 1.127 148 T CB -0.171 68.867 68.868 0.283 0.000 0.883 148 T HN 0.324 nan 8.240 nan 0.000 0.493 149 D N 1.466 121.888 120.400 0.036 0.000 2.117 149 D HA -0.053 4.594 4.640 0.011 0.000 0.197 149 D C 0.526 176.843 176.300 0.027 0.000 0.987 149 D CA 0.829 54.843 54.000 0.024 0.000 0.829 149 D CB -0.098 40.700 40.800 -0.002 0.000 0.961 149 D HN 0.337 nan 8.370 nan 0.000 0.460 150 N N -1.283 117.426 118.700 0.015 0.000 2.434 150 N HA 0.379 5.125 4.740 0.011 0.000 0.266 150 N C 0.596 176.142 175.510 0.060 0.000 1.223 150 N CA 0.015 53.079 53.050 0.023 0.000 0.972 150 N CB 0.954 39.441 38.487 -0.000 0.000 1.207 150 N HN -0.030 nan 8.380 nan 0.000 0.525 151 G N -0.602 108.234 108.800 0.059 0.000 3.374 151 G HA2 -0.020 3.947 3.960 0.011 0.000 0.252 151 G HA3 -0.020 3.947 3.960 0.011 0.000 0.252 151 G C -0.278 174.683 174.900 0.102 0.000 1.326 151 G CA -0.145 45.002 45.100 0.079 0.000 1.133 151 G HN 0.427 nan 8.290 nan 0.000 0.528 152 T N 0.458 115.086 114.554 0.124 0.000 2.870 152 T HA 0.176 4.533 4.350 0.011 0.000 0.300 152 T C 0.174 175.048 174.700 0.291 0.000 0.989 152 T CA 0.017 62.213 62.100 0.161 0.000 1.139 152 T CB 1.792 70.718 68.868 0.096 0.000 0.920 152 T HN 0.431 nan 8.240 nan 0.000 0.537 153 E N 3.380 123.711 120.200 0.218 0.000 2.044 153 E HA 0.429 4.786 4.350 0.011 0.000 0.282 153 E C -0.756 175.994 176.600 0.250 0.000 1.031 153 E CA -0.686 55.822 56.400 0.180 0.000 0.824 153 E CB 0.118 29.876 29.700 0.097 0.000 1.076 153 E HN 0.584 nan 8.360 nan 0.000 0.395 154 F N 1.325 121.314 119.950 0.065 0.000 2.629 154 F HA 0.741 5.275 4.527 0.011 0.000 0.316 154 F C -0.810 175.043 175.800 0.090 0.000 1.081 154 F CA -1.096 56.944 58.000 0.066 0.000 0.954 154 F CB 1.797 40.814 39.000 0.028 0.000 1.337 154 F HN 0.174 nan 8.300 nan 0.000 0.474 155 S N 0.981 116.755 115.700 0.123 0.000 2.569 155 S HA 0.849 5.326 4.470 0.011 0.000 0.280 155 S C -1.852 172.849 174.600 0.168 0.000 1.111 155 S CA -0.535 57.694 58.200 0.049 0.000 0.887 155 S CB 1.892 65.138 63.200 0.076 0.000 1.095 155 S HN 0.704 nan 8.310 nan 0.000 0.476 156 V N 4.018 124.005 119.914 0.121 0.000 2.638 156 V HA 0.586 4.713 4.120 0.011 0.000 0.306 156 V C -0.650 175.485 176.094 0.068 0.000 1.052 156 V CA -0.738 61.620 62.300 0.096 0.000 0.885 156 V CB 1.887 33.754 31.823 0.074 0.000 0.999 156 V HN 0.822 nan 8.190 nan 0.000 0.424 157 K N 2.881 123.305 120.400 0.041 0.000 2.371 157 K HA 0.860 5.187 4.320 0.011 0.000 0.251 157 K C -1.162 175.425 176.600 -0.021 0.000 0.934 157 K CA -0.738 55.557 56.287 0.013 0.000 0.798 157 K CB 2.700 35.217 32.500 0.028 0.000 1.204 157 K HN 0.617 nan 8.250 nan 0.000 0.427 158 V N -1.339 118.537 119.914 -0.064 0.000 2.962 158 V HA 0.817 4.944 4.120 0.011 0.000 0.313 158 V C -0.727 175.205 176.094 -0.271 0.000 1.099 158 V CA -0.718 61.468 62.300 -0.191 0.000 0.971 158 V CB 1.720 33.433 31.823 -0.183 0.000 1.028 158 V HN 0.871 nan 8.190 nan 0.000 0.430 159 S N 3.274 118.722 115.700 -0.419 0.000 2.541 159 S HA 0.831 5.308 4.470 0.011 0.000 0.271 159 S C -1.410 172.921 174.600 -0.449 0.000 1.133 159 S CA -0.708 57.300 58.200 -0.320 0.000 0.876 159 S CB 1.877 64.976 63.200 -0.168 0.000 1.105 159 S HN 1.600 nan 8.310 nan 0.000 0.470 160 L N 2.634 123.693 121.223 -0.273 0.000 2.388 160 L HA 0.708 5.055 4.340 0.011 0.000 0.267 160 L C -1.554 175.305 176.870 -0.018 0.000 0.995 160 L CA -0.768 53.978 54.840 -0.157 0.000 0.864 160 L CB 1.204 43.218 42.059 -0.075 0.000 1.216 160 L HN 0.858 nan 8.230 nan 0.000 0.430 161 L N 4.541 125.773 121.223 0.015 0.000 2.296 161 L HA 0.629 4.976 4.340 0.011 0.000 0.286 161 L C -0.635 176.314 176.870 0.132 0.000 1.023 161 L CA 0.251 55.131 54.840 0.066 0.000 0.812 161 L CB 1.338 43.417 42.059 0.034 0.000 1.223 161 L HN 0.646 nan 8.230 nan 0.000 0.421 162 E N 5.700 126.027 120.200 0.211 0.000 2.256 162 E HA 0.512 4.869 4.350 0.011 0.000 0.267 162 E C -1.240 175.577 176.600 0.361 0.000 0.892 162 E CA -0.693 55.875 56.400 0.280 0.000 0.775 162 E CB 2.709 32.613 29.700 0.340 0.000 1.207 162 E HN 0.510 nan 8.360 nan 0.000 0.420 163 I N 2.398 123.162 120.570 0.324 0.000 2.389 163 I HA 0.317 4.494 4.170 0.011 0.000 0.288 163 I C -1.235 175.106 176.117 0.374 0.000 0.999 163 I CA -0.917 60.587 61.300 0.340 0.000 1.129 163 I CB 1.017 39.167 38.000 0.250 0.000 1.288 163 I HN 0.487 nan 8.210 nan 0.000 0.444 164 Y N 6.619 127.134 120.300 0.357 0.000 2.346 164 Y HA 0.302 4.865 4.550 0.022 0.000 0.332 164 Y C 0.493 176.549 175.900 0.260 0.000 0.985 164 Y CA -0.825 57.417 58.100 0.237 0.000 1.112 164 Y CB 1.175 39.789 38.460 0.257 0.000 1.170 164 Y HN 0.718 nan 8.280 nan 0.000 0.447 165 N N 3.913 122.417 118.700 -0.328 0.000 2.727 165 N HA -0.228 4.519 4.740 0.011 0.000 0.249 165 N C -0.405 175.117 175.510 0.019 0.000 1.048 165 N CA 1.605 54.544 53.050 -0.185 0.000 0.714 165 N CB -0.608 37.786 38.487 -0.155 0.000 0.959 165 N HN 0.808 nan 8.380 nan 0.000 0.544 166 E N -2.310 117.919 120.200 0.048 0.000 2.971 166 E HA -0.249 4.108 4.350 0.011 0.000 0.278 166 E C -0.724 175.896 176.600 0.033 0.000 1.009 166 E CA 1.404 57.830 56.400 0.044 0.000 0.862 166 E CB -1.515 28.194 29.700 0.014 0.000 1.436 166 E HN 0.829 nan 8.360 nan 0.000 0.434 167 E N -0.276 119.974 120.200 0.083 0.000 2.227 167 E HA 0.562 4.919 4.350 0.011 0.000 0.268 167 E C 0.086 176.563 176.600 -0.205 0.000 0.907 167 E CA -0.776 55.575 56.400 -0.082 0.000 0.786 167 E CB 1.496 31.166 29.700 -0.050 0.000 1.191 167 E HN -0.011 nan 8.360 nan 0.000 0.411 168 L N 3.132 124.108 121.223 -0.412 0.000 2.289 168 L HA 0.512 4.859 4.340 0.011 0.000 0.285 168 L C -0.828 175.687 176.870 -0.590 0.000 1.049 168 L CA -0.488 54.167 54.840 -0.307 0.000 0.804 168 L CB 0.337 42.298 42.059 -0.164 0.000 1.195 168 L HN 0.423 nan 8.230 nan 0.000 0.428 169 F N 0.362 120.366 119.950 0.089 0.000 2.576 169 F HA 0.324 4.856 4.527 0.009 0.000 0.313 169 F C -0.029 175.802 175.800 0.052 0.000 1.078 169 F CA -0.927 57.116 58.000 0.071 0.000 0.921 169 F CB 1.734 40.792 39.000 0.098 0.000 1.232 169 F HN 0.321 nan 8.300 nan 0.000 0.459 170 D N 2.630 123.150 120.400 0.199 0.000 2.412 170 D HA 0.224 4.871 4.640 0.011 0.000 0.224 170 D C 0.067 176.424 176.300 0.095 0.000 1.093 170 D CA -0.103 53.959 54.000 0.104 0.000 0.850 170 D CB 1.134 41.966 40.800 0.054 0.000 1.046 170 D HN 0.375 nan 8.370 nan 0.000 0.507 171 L N 4.212 125.484 121.223 0.083 0.000 2.629 171 L HA 0.172 4.519 4.340 0.011 0.000 0.230 171 L C 1.242 178.124 176.870 0.019 0.000 1.151 171 L CA 0.389 55.261 54.840 0.054 0.000 0.924 171 L CB -0.150 41.959 42.059 0.085 0.000 1.137 171 L HN 0.563 nan 8.230 nan 0.000 0.457 172 L N -1.464 119.759 121.223 0.001 0.000 2.993 172 L HA 0.167 4.514 4.340 0.011 0.000 0.264 172 L C 0.941 177.802 176.870 -0.015 0.000 1.154 172 L CA 0.022 54.852 54.840 -0.017 0.000 0.972 172 L CB 0.575 42.603 42.059 -0.052 0.000 1.373 172 L HN 0.253 nan 8.230 nan 0.000 0.564 173 N N 3.360 122.056 118.700 -0.005 0.000 2.406 173 N HA 0.043 4.790 4.740 0.011 0.000 0.265 173 N C -1.578 173.929 175.510 -0.004 0.000 1.203 173 N CA -1.024 52.024 53.050 -0.002 0.000 0.945 173 N CB 1.115 39.607 38.487 0.007 0.000 1.165 173 N HN -0.003 nan 8.380 nan 0.000 0.485 174 P HA 0.013 nan 4.420 nan 0.000 0.245 174 P C 0.315 177.610 177.300 -0.007 0.000 1.212 174 P CA 0.513 63.607 63.100 -0.010 0.000 0.774 174 P CB 0.504 32.198 31.700 -0.010 0.000 0.999 175 S N -0.928 114.771 115.700 -0.003 0.000 2.398 175 S HA 0.037 4.514 4.470 0.011 0.000 0.220 175 S C 1.220 175.820 174.600 0.001 0.000 1.046 175 S CA 0.217 58.417 58.200 -0.001 0.000 0.953 175 S CB -0.316 62.885 63.200 0.002 0.000 0.856 175 S HN 0.164 nan 8.310 nan 0.000 0.506 176 S N 1.697 117.399 115.700 0.005 0.000 2.608 176 S HA 0.397 4.874 4.470 0.011 0.000 0.291 176 S C -1.203 173.402 174.600 0.009 0.000 1.146 176 S CA -0.958 57.248 58.200 0.009 0.000 1.043 176 S CB 0.545 63.756 63.200 0.017 0.000 1.037 176 S HN 0.389 nan 8.310 nan 0.000 0.520 177 D N 1.554 121.959 120.400 0.008 0.000 2.354 177 D HA 0.172 4.818 4.640 0.011 0.000 0.247 177 D C 1.774 178.086 176.300 0.021 0.000 1.138 177 D CA -0.482 53.516 54.000 -0.002 0.000 0.958 177 D CB 0.326 41.118 40.800 -0.013 0.000 1.144 177 D HN 0.285 nan 8.370 nan 0.000 0.458 178 V N -0.627 119.282 119.914 -0.008 0.000 2.380 178 V HA -0.303 3.824 4.120 0.011 0.000 0.251 178 V C 1.915 178.096 176.094 0.146 0.000 1.063 178 V CA 2.209 64.520 62.300 0.018 0.000 1.055 178 V CB -1.542 30.179 31.823 -0.170 0.000 0.657 178 V HN 0.694 nan 8.190 nan 0.000 0.455 179 S N 0.350 116.091 115.700 0.068 0.000 2.462 179 S HA -0.192 4.285 4.470 0.011 0.000 0.243 179 S C 1.007 175.724 174.600 0.195 0.000 1.003 179 S CA 1.277 59.560 58.200 0.138 0.000 0.970 179 S CB -0.835 62.395 63.200 0.050 0.000 0.762 179 S HN 0.762 nan 8.310 nan 0.000 0.510 180 E N 3.008 123.295 120.200 0.145 0.000 2.081 180 E HA 0.142 4.499 4.350 0.011 0.000 0.270 180 E C 0.494 177.128 176.600 0.058 0.000 1.180 180 E CA -0.293 56.158 56.400 0.085 0.000 0.926 180 E CB 0.310 30.043 29.700 0.055 0.000 1.035 180 E HN 0.573 nan 8.360 nan 0.000 0.418 181 R N 3.604 124.080 120.500 -0.039 0.000 2.531 181 R HA 0.379 4.726 4.340 0.011 0.000 0.273 181 R C -0.422 175.777 176.300 -0.169 0.000 1.070 181 R CA -0.548 55.395 56.100 -0.263 0.000 1.112 181 R CB 0.627 30.735 30.300 -0.320 0.000 1.049 181 R HN 0.309 nan 8.270 nan 0.000 0.508 182 L N 1.010 122.106 121.223 -0.212 0.000 2.332 182 L HA 0.410 4.757 4.340 0.011 0.000 0.269 182 L C 0.067 176.855 176.870 -0.137 0.000 1.016 182 L CA -1.181 53.589 54.840 -0.117 0.000 0.809 182 L CB 1.626 43.635 42.059 -0.083 0.000 1.280 182 L HN 0.607 nan 8.230 nan 0.000 0.447 183 Q N 2.013 121.755 119.800 -0.097 0.000 2.342 183 Q HA 0.648 4.995 4.340 0.011 0.000 0.267 183 Q C -0.899 174.929 176.000 -0.286 0.000 1.038 183 Q CA -0.562 55.109 55.803 -0.221 0.000 0.832 183 Q CB 2.820 31.475 28.738 -0.138 0.000 1.323 183 Q HN 0.546 nan 8.270 nan 0.000 0.448 184 M N 0.243 119.528 119.600 -0.525 0.000 2.535 184 M HA 0.756 5.243 4.480 0.011 0.000 0.314 184 M C -1.678 174.220 176.300 -0.671 0.000 1.153 184 M CA -0.557 54.525 55.300 -0.363 0.000 0.924 184 M CB 1.565 34.061 32.600 -0.174 0.000 1.710 184 M HN 0.455 nan 8.290 nan 0.000 0.451 185 F N -0.886 119.057 119.950 -0.012 0.000 2.643 185 F HA 0.508 5.045 4.527 0.016 0.000 0.314 185 F C -0.516 175.279 175.800 -0.008 0.000 1.096 185 F CA -0.845 57.150 58.000 -0.008 0.000 0.953 185 F CB 1.111 40.106 39.000 -0.008 0.000 1.345 185 F HN 0.540 nan 8.300 nan 0.000 0.468 186 D N 0.760 121.274 120.400 0.190 0.000 2.382 186 D HA 0.057 4.704 4.640 0.011 0.000 0.245 186 D C -0.582 175.772 176.300 0.090 0.000 1.120 186 D CA 0.131 54.191 54.000 0.099 0.000 0.890 186 D CB 0.687 41.531 40.800 0.072 0.000 1.201 186 D HN 0.371 nan 8.370 nan 0.000 0.433 187 D N 1.558 121.989 120.400 0.052 0.000 2.308 187 D HA 0.099 4.746 4.640 0.011 0.000 0.251 187 D C -1.650 174.660 176.300 0.017 0.000 1.127 187 D CA -1.858 52.161 54.000 0.032 0.000 0.876 187 D CB 1.584 42.395 40.800 0.018 0.000 1.176 187 D HN -0.048 nan 8.370 nan 0.000 0.446 188 P HA -0.134 nan 4.420 nan 0.000 0.216 188 P C 0.896 178.196 177.300 -0.001 0.000 1.153 188 P CA 1.412 64.511 63.100 -0.001 0.000 0.858 188 P CB 0.403 32.096 31.700 -0.012 0.000 0.789 189 R N -0.756 119.742 120.500 -0.003 0.000 1.616 189 R HA 0.122 4.468 4.340 0.011 0.000 0.123 189 R C 0.728 177.025 176.300 -0.005 0.000 1.531 189 R CA -0.219 55.878 56.100 -0.005 0.000 1.791 189 R CB -1.270 29.026 30.300 -0.007 0.000 0.943 189 R HN 0.088 nan 8.270 nan 0.000 0.574 190 N N 2.206 120.900 118.700 -0.009 0.000 1.920 190 N HA -0.155 4.592 4.740 0.011 0.000 0.307 190 N C 0.416 175.918 175.510 -0.014 0.000 1.305 190 N CA 0.268 53.309 53.050 -0.014 0.000 0.800 190 N CB 0.375 38.852 38.487 -0.018 0.000 1.035 190 N HN 0.286 nan 8.380 nan 0.000 0.498 191 K N 2.392 122.781 120.400 -0.018 0.000 2.365 191 K HA -0.012 4.315 4.320 0.011 0.000 0.197 191 K C 0.912 177.489 176.600 -0.039 0.000 1.042 191 K CA 0.699 56.976 56.287 -0.017 0.000 0.987 191 K CB 0.244 32.739 32.500 -0.009 0.000 0.779 191 K HN 0.458 nan 8.250 nan 0.000 0.484 192 R N 0.779 121.244 120.500 -0.058 0.000 2.359 192 R HA 0.127 4.474 4.340 0.011 0.000 0.231 192 R C 0.576 176.824 176.300 -0.086 0.000 0.913 192 R CA -0.186 55.851 56.100 -0.104 0.000 1.075 192 R CB 0.981 31.211 30.300 -0.117 0.000 1.087 192 R HN 0.017 nan 8.270 nan 0.000 0.515 193 G N 0.431 109.202 108.800 -0.049 0.000 2.537 193 G HA2 0.538 4.505 3.960 0.011 0.000 0.308 193 G HA3 0.538 4.505 3.960 0.011 0.000 0.308 193 G C -0.688 174.206 174.900 -0.010 0.000 1.237 193 G CA -0.439 44.642 45.100 -0.032 0.000 0.968 193 G HN 0.004 nan 8.290 nan 0.000 0.481 194 V N -1.949 117.966 119.914 0.002 0.000 3.158 194 V HA 0.785 4.912 4.120 0.011 0.000 0.311 194 V C -0.682 175.439 176.094 0.045 0.000 1.181 194 V CA -1.317 61.000 62.300 0.028 0.000 1.054 194 V CB 1.830 33.663 31.823 0.018 0.000 1.085 194 V HN 0.662 nan 8.190 nan 0.000 0.446 195 I N 1.625 122.251 120.570 0.093 0.000 2.406 195 I HA 0.492 4.669 4.170 0.011 0.000 0.290 195 I C -0.798 175.404 176.117 0.143 0.000 0.999 195 I CA -0.444 60.924 61.300 0.113 0.000 1.124 195 I CB 1.831 39.913 38.000 0.136 0.000 1.289 195 I HN 0.513 nan 8.210 nan 0.000 0.441 196 I N 7.024 127.646 120.570 0.087 0.000 2.347 196 I HA 0.200 4.377 4.170 0.011 0.000 0.283 196 I C 0.308 176.474 176.117 0.081 0.000 1.058 196 I CA -0.575 60.764 61.300 0.065 0.000 1.202 196 I CB 0.724 38.735 38.000 0.019 0.000 1.386 196 I HN 0.486 nan 8.210 nan 0.000 0.475 197 K N 5.331 125.818 120.400 0.146 0.000 2.412 197 K HA 0.227 4.554 4.320 0.011 0.000 0.284 197 K C 1.092 177.733 176.600 0.069 0.000 1.046 197 K CA 1.052 57.418 56.287 0.132 0.000 0.999 197 K CB 0.327 32.974 32.500 0.246 0.000 0.941 197 K HN 0.881 nan 8.250 nan 0.000 0.474 198 G N 3.242 112.068 108.800 0.043 0.000 2.234 198 G HA2 -0.250 3.716 3.960 0.011 0.000 0.235 198 G HA3 -0.250 3.716 3.960 0.011 0.000 0.235 198 G C -0.198 174.710 174.900 0.014 0.000 0.997 198 G CA -0.032 45.083 45.100 0.025 0.000 0.623 198 G HN 0.587 nan 8.290 nan 0.000 0.514 199 L N 2.714 123.945 121.223 0.012 0.000 2.638 199 L HA 0.402 4.749 4.340 0.011 0.000 0.273 199 L C 0.473 177.338 176.870 -0.007 0.000 1.147 199 L CA -0.290 54.551 54.840 0.001 0.000 0.941 199 L CB 0.065 42.122 42.059 -0.004 0.000 1.251 199 L HN 0.210 nan 8.230 nan 0.000 0.479 200 E N 5.037 125.230 120.200 -0.011 0.000 2.376 200 E HA 0.087 4.443 4.350 0.011 0.000 0.266 200 E C -0.489 176.089 176.600 -0.036 0.000 1.009 200 E CA 0.195 56.584 56.400 -0.017 0.000 0.902 200 E CB 0.513 30.204 29.700 -0.014 0.000 0.972 200 E HN 0.559 nan 8.360 nan 0.000 0.439 201 E N 3.015 123.197 120.200 -0.029 0.000 2.129 201 E HA 0.355 4.712 4.350 0.011 0.000 0.268 201 E C -0.244 176.337 176.600 -0.032 0.000 0.900 201 E CA -0.419 55.958 56.400 -0.039 0.000 0.755 201 E CB 1.404 31.093 29.700 -0.018 0.000 1.117 201 E HN 0.336 nan 8.360 nan 0.000 0.410 202 I N 2.796 123.337 120.570 -0.047 0.000 2.321 202 I HA 0.145 4.322 4.170 0.011 0.000 0.291 202 I C 0.229 176.324 176.117 -0.037 0.000 0.998 202 I CA -0.453 60.828 61.300 -0.032 0.000 1.227 202 I CB 1.577 39.560 38.000 -0.028 0.000 1.368 202 I HN 0.358 nan 8.210 nan 0.000 0.466 203 T N 6.004 120.520 114.554 -0.063 0.000 2.851 203 T HA 0.219 4.576 4.350 0.011 0.000 0.298 203 T C 0.058 174.619 174.700 -0.231 0.000 0.977 203 T CA -0.258 61.752 62.100 -0.150 0.000 1.126 203 T CB 0.968 69.696 68.868 -0.234 0.000 0.916 203 T HN 0.230 nan 8.240 nan 0.000 0.529 204 V N 4.956 124.800 119.914 -0.117 0.000 2.293 204 V HA 0.195 4.322 4.120 0.011 0.000 0.275 204 V C 0.478 176.589 176.094 0.029 0.000 1.021 204 V CA -0.619 61.697 62.300 0.026 0.000 0.815 204 V CB 0.550 32.552 31.823 0.298 0.000 1.025 204 V HN 0.928 nan 8.190 nan 0.000 0.448 205 H N 2.912 122.020 119.070 0.063 0.000 2.389 205 H HA 0.023 4.586 4.556 0.012 0.000 0.299 205 H C 0.833 176.028 175.328 -0.222 0.000 1.081 205 H CA 1.447 57.483 56.048 -0.019 0.000 1.345 205 H CB 0.112 29.847 29.762 -0.045 0.000 1.393 205 H HN 0.800 nan 8.280 nan 0.000 0.520 206 N N -1.462 117.017 118.700 -0.368 0.000 2.710 206 N HA 0.076 4.823 4.740 0.011 0.000 0.257 206 N C 0.157 175.191 175.510 -0.793 0.000 1.327 206 N CA -0.828 51.716 53.050 -0.842 0.000 0.861 206 N CB 1.365 39.667 38.487 -0.309 0.000 1.532 206 N HN 0.039 nan 8.380 nan 0.000 0.499 207 K N -0.848 119.084 120.400 -0.780 0.000 2.173 207 K HA -0.173 4.154 4.320 0.011 0.000 0.207 207 K C -0.132 176.602 176.600 0.224 0.000 1.046 207 K CA 1.704 57.968 56.287 -0.038 0.000 0.929 207 K CB -0.351 32.275 32.500 0.209 0.000 0.720 207 K HN 0.532 nan 8.250 nan 0.000 0.453 208 D N 0.865 121.329 120.400 0.107 0.000 2.355 208 D HA -0.071 4.575 4.640 0.011 0.000 0.253 208 D C 0.718 177.097 176.300 0.132 0.000 1.187 208 D CA 0.693 54.806 54.000 0.189 0.000 0.900 208 D CB 0.372 41.233 40.800 0.102 0.000 0.915 208 D HN 0.623 nan 8.370 nan 0.000 0.516 209 E N -0.401 119.849 120.200 0.084 0.000 2.665 209 E HA -0.000 4.357 4.350 0.011 0.000 0.225 209 E C 1.484 178.104 176.600 0.034 0.000 0.922 209 E CA 0.049 56.484 56.400 0.058 0.000 1.242 209 E CB 0.634 30.370 29.700 0.060 0.000 1.197 209 E HN -0.124 nan 8.360 nan 0.000 0.581 210 V N 1.030 120.964 119.914 0.034 0.000 2.244 210 V HA -0.246 3.880 4.120 0.011 0.000 0.244 210 V C 2.032 177.984 176.094 -0.237 0.000 1.042 210 V CA 2.083 64.360 62.300 -0.038 0.000 1.006 210 V CB -0.671 31.158 31.823 0.011 0.000 0.641 210 V HN 0.420 nan 8.190 nan 0.000 0.446 211 Y N 0.838 120.716 120.300 -0.703 0.000 2.102 211 Y HA -0.338 4.219 4.550 0.012 0.000 0.280 211 Y C 2.730 178.422 175.900 -0.345 0.000 1.178 211 Y CA 2.145 59.768 58.100 -0.795 0.000 1.146 211 Y CB -0.570 37.218 38.460 -1.120 0.000 0.968 211 Y HN 0.310 nan 8.280 nan 0.000 0.504 212 Q N -0.377 119.290 119.800 -0.222 0.000 2.112 212 Q HA -0.237 4.109 4.340 0.011 0.000 0.206 212 Q C 2.394 178.285 176.000 -0.182 0.000 0.987 212 Q CA 2.211 57.901 55.803 -0.189 0.000 0.858 212 Q CB -0.340 28.364 28.738 -0.056 0.000 0.905 212 Q HN 0.568 nan 8.270 nan 0.000 0.420 213 I N 0.478 120.977 120.570 -0.119 0.000 2.226 213 I HA -0.310 3.867 4.170 0.011 0.000 0.245 213 I C 2.121 178.192 176.117 -0.076 0.000 1.100 213 I CA 1.036 62.300 61.300 -0.060 0.000 1.374 213 I CB -0.220 37.787 38.000 0.011 0.000 1.057 213 I HN 0.244 nan 8.210 nan 0.000 0.413 214 L N 0.034 121.170 121.223 -0.145 0.000 2.093 214 L HA -0.185 4.161 4.340 0.011 0.000 0.208 214 L C 2.420 179.157 176.870 -0.223 0.000 1.085 214 L CA 1.337 56.088 54.840 -0.148 0.000 0.755 214 L CB -0.667 41.259 42.059 -0.221 0.000 0.904 214 L HN 0.261 nan 8.230 nan 0.000 0.435 215 E N 0.044 120.016 120.200 -0.381 0.000 2.110 215 E HA -0.205 4.152 4.350 0.011 0.000 0.193 215 E C 2.191 178.684 176.600 -0.177 0.000 0.988 215 E CA 0.813 57.009 56.400 -0.340 0.000 0.804 215 E CB 0.093 29.537 29.700 -0.427 0.000 0.745 215 E HN 0.222 nan 8.360 nan 0.000 0.458 216 K N 0.076 120.393 120.400 -0.139 0.000 2.097 216 K HA -0.085 4.242 4.320 0.011 0.000 0.206 216 K C 2.087 178.653 176.600 -0.057 0.000 1.049 216 K CA 1.088 57.326 56.287 -0.082 0.000 0.933 216 K CB -0.508 31.956 32.500 -0.061 0.000 0.717 216 K HN 0.200 nan 8.250 nan 0.000 0.442 217 G N 0.747 109.523 108.800 -0.041 0.000 2.404 217 G HA2 -0.231 3.736 3.960 0.011 0.000 0.215 217 G HA3 -0.231 3.736 3.960 0.011 0.000 0.215 217 G C 1.673 176.565 174.900 -0.013 0.000 1.174 217 G CA 1.144 46.244 45.100 -0.000 0.000 0.780 217 G HN 0.375 nan 8.290 nan 0.000 0.537 218 A N 1.250 124.047 122.820 -0.038 0.000 1.908 218 A HA 0.185 4.512 4.320 0.011 0.000 0.218 218 A C 2.828 180.384 177.584 -0.046 0.000 1.181 218 A CA 2.467 54.481 52.037 -0.038 0.000 0.627 218 A CB -0.869 18.094 19.000 -0.062 0.000 0.818 218 A HN 0.828 nan 8.150 nan 0.000 0.445 219 A N -0.176 122.608 122.820 -0.060 0.000 1.877 219 A HA -0.180 4.147 4.320 0.011 0.000 0.216 219 A C 2.119 179.661 177.584 -0.069 0.000 1.186 219 A CA 1.790 53.791 52.037 -0.061 0.000 0.620 219 A CB -0.461 18.502 19.000 -0.062 0.000 0.822 219 A HN 0.526 nan 8.150 nan 0.000 0.443 220 K N -0.654 119.706 120.400 -0.066 0.000 2.147 220 K HA -0.106 4.221 4.320 0.011 0.000 0.205 220 K C 2.149 178.672 176.600 -0.129 0.000 1.049 220 K CA 1.088 57.324 56.287 -0.084 0.000 0.936 220 K CB -0.213 32.252 32.500 -0.058 0.000 0.722 220 K HN 0.371 nan 8.250 nan 0.000 0.446 221 R N 0.303 120.748 120.500 -0.091 0.000 2.152 221 R HA -0.069 4.278 4.340 0.011 0.000 0.232 221 R C 2.144 178.349 176.300 -0.157 0.000 1.117 221 R CA 1.244 57.281 56.100 -0.106 0.000 0.981 221 R CB -0.399 29.910 30.300 0.014 0.000 0.870 221 R HN 0.215 nan 8.270 nan 0.000 0.451 222 T N 0.300 114.786 114.554 -0.114 0.000 2.777 222 T HA -0.121 4.236 4.350 0.011 0.000 0.266 222 T C 2.020 176.627 174.700 -0.155 0.000 1.040 222 T CA 1.970 64.006 62.100 -0.107 0.000 1.141 222 T CB -0.262 68.563 68.868 -0.073 0.000 0.868 222 T HN 0.511 nan 8.240 nan 0.000 0.444 223 T N 0.889 115.341 114.554 -0.170 0.000 2.821 223 T HA 0.081 4.437 4.350 0.011 0.000 0.267 223 T C 2.254 176.774 174.700 -0.300 0.000 1.046 223 T CA 1.045 63.032 62.100 -0.188 0.000 1.139 223 T CB -0.518 68.259 68.868 -0.152 0.000 0.871 223 T HN 0.303 nan 8.240 nan 0.000 0.454 224 A N 1.948 124.499 122.820 -0.448 0.000 1.902 224 A HA 0.342 4.669 4.320 0.011 0.000 0.217 224 A C 2.848 179.984 177.584 -0.748 0.000 1.181 224 A CA 1.832 53.379 52.037 -0.818 0.000 0.623 224 A CB -1.423 16.754 19.000 -1.371 0.000 0.818 224 A HN 0.767 nan 8.150 nan 0.000 0.443 225 A N -0.933 121.608 122.820 -0.466 0.000 1.940 225 A HA -0.104 4.223 4.320 0.011 0.000 0.219 225 A C 2.297 179.772 177.584 -0.182 0.000 1.176 225 A CA 2.342 54.250 52.037 -0.216 0.000 0.631 225 A CB -1.265 17.683 19.000 -0.088 0.000 0.814 225 A HN 0.436 nan 8.150 nan 0.000 0.446 226 T N 0.430 114.872 114.554 -0.186 0.000 2.708 226 T HA -0.088 4.268 4.350 0.011 0.000 0.266 226 T C 1.788 176.399 174.700 -0.149 0.000 1.037 226 T CA 1.603 63.621 62.100 -0.137 0.000 1.146 226 T CB -0.360 68.436 68.868 -0.121 0.000 0.865 226 T HN 0.386 nan 8.240 nan 0.000 0.435 227 L N -0.601 120.494 121.223 -0.213 0.000 2.156 227 L HA 0.172 4.519 4.340 0.011 0.000 0.208 227 L C 0.888 177.628 176.870 -0.215 0.000 1.095 227 L CA 0.781 55.500 54.840 -0.202 0.000 0.770 227 L CB -0.231 41.684 42.059 -0.241 0.000 0.914 227 L HN 0.229 nan 8.230 nan 0.000 0.439 228 M N -0.390 119.018 119.600 -0.321 0.000 2.311 228 M HA 0.244 4.731 4.480 0.011 0.000 0.325 228 M C -0.573 175.621 176.300 -0.177 0.000 1.061 228 M CA -0.233 54.849 55.300 -0.363 0.000 0.957 228 M CB 1.789 33.843 32.600 -0.909 0.000 1.646 228 M HN 0.013 nan 8.290 nan 0.000 0.434 229 N N 1.903 120.605 118.700 0.002 0.000 2.447 229 N HA 0.239 4.986 4.740 0.011 0.000 0.263 229 N C 0.391 175.996 175.510 0.159 0.000 1.226 229 N CA 0.105 53.209 53.050 0.089 0.000 0.906 229 N CB 0.483 39.043 38.487 0.121 0.000 1.060 229 N HN 0.953 nan 8.380 nan 0.000 0.468 230 A N 1.657 124.536 122.820 0.097 0.000 2.640 230 A HA -0.279 4.048 4.320 0.011 0.000 0.300 230 A C 0.896 178.565 177.584 0.141 0.000 1.499 230 A CA 0.794 52.888 52.037 0.094 0.000 0.759 230 A CB -2.282 16.762 19.000 0.072 0.000 1.048 230 A HN 0.912 nan 8.150 nan 0.000 0.450 231 Y N 1.365 121.651 120.300 -0.024 0.000 2.128 231 Y HA -0.274 4.285 4.550 0.014 0.000 0.284 231 Y C 2.604 178.505 175.900 0.000 0.000 1.154 231 Y CA 3.098 61.157 58.100 -0.068 0.000 1.149 231 Y CB -0.254 38.042 38.460 -0.273 0.000 0.976 231 Y HN 0.937 nan 8.280 nan 0.000 0.505 232 S N -1.116 114.620 115.700 0.060 0.000 2.419 232 S HA -0.187 4.290 4.470 0.011 0.000 0.233 232 S C 1.929 176.476 174.600 -0.087 0.000 1.016 232 S CA 1.320 59.513 58.200 -0.012 0.000 0.974 232 S CB -0.917 62.308 63.200 0.042 0.000 0.786 232 S HN 0.570 nan 8.310 nan 0.000 0.492 233 S N 1.181 116.838 115.700 -0.072 0.000 2.492 233 S HA 0.260 4.737 4.470 0.011 0.000 0.218 233 S C 1.757 176.265 174.600 -0.152 0.000 1.016 233 S CA -0.467 57.674 58.200 -0.098 0.000 0.916 233 S CB -0.220 62.943 63.200 -0.062 0.000 0.791 233 S HN 0.525 nan 8.310 nan 0.000 0.513 234 R N 1.954 122.373 120.500 -0.136 0.000 2.265 234 R HA 0.244 4.591 4.340 0.011 0.000 0.194 234 R C 0.683 176.789 176.300 -0.323 0.000 0.931 234 R CA 0.538 56.523 56.100 -0.193 0.000 1.032 234 R CB 0.173 30.415 30.300 -0.097 0.000 0.980 234 R HN 0.558 nan 8.270 nan 0.000 0.497 235 S N 0.299 115.791 115.700 -0.347 0.000 2.652 235 S HA 0.236 4.713 4.470 0.011 0.000 0.270 235 S C -0.238 174.111 174.600 -0.418 0.000 1.243 235 S CA -0.651 57.316 58.200 -0.389 0.000 0.999 235 S CB 1.115 63.855 63.200 -0.766 0.000 0.973 235 S HN 0.122 nan 8.310 nan 0.000 0.544 236 H N 0.563 119.612 119.070 -0.036 0.000 2.538 236 H HA 0.607 5.169 4.556 0.009 0.000 0.353 236 H C -0.502 174.855 175.328 0.049 0.000 1.109 236 H CA -0.511 55.549 56.048 0.021 0.000 1.192 236 H CB 1.887 31.685 29.762 0.060 0.000 1.555 236 H HN 0.852 nan 8.280 nan 0.000 0.518 237 S N 1.433 117.234 115.700 0.169 0.000 2.526 237 S HA 0.562 5.039 4.470 0.011 0.000 0.293 237 S C -0.682 173.998 174.600 0.134 0.000 1.092 237 S CA -0.794 57.496 58.200 0.149 0.000 0.980 237 S CB 1.842 65.122 63.200 0.133 0.000 1.048 237 S HN 0.253 nan 8.310 nan 0.000 0.483 238 V N 3.564 123.548 119.914 0.117 0.000 2.380 238 V HA 0.444 4.571 4.120 0.011 0.000 0.286 238 V C -1.188 174.963 176.094 0.095 0.000 1.015 238 V CA -0.534 61.813 62.300 0.078 0.000 0.834 238 V CB 0.576 32.417 31.823 0.031 0.000 1.009 238 V HN 0.901 nan 8.190 nan 0.000 0.428 239 F N 5.163 125.109 119.950 -0.007 0.000 2.391 239 F HA 0.630 5.163 4.527 0.010 0.000 0.359 239 F C 0.667 176.456 175.800 -0.018 0.000 1.122 239 F CA -0.192 57.805 58.000 -0.004 0.000 1.120 239 F CB 1.245 40.244 39.000 -0.002 0.000 1.142 239 F HN 0.515 nan 8.300 nan 0.000 0.483 240 S N 5.707 121.327 115.700 -0.134 0.000 2.501 240 S HA 0.767 5.244 4.470 0.011 0.000 0.301 240 S C -1.180 173.385 174.600 -0.057 0.000 1.096 240 S CA -0.803 57.377 58.200 -0.034 0.000 1.063 240 S CB 1.712 64.872 63.200 -0.066 0.000 1.042 240 S HN 0.745 nan 8.310 nan 0.000 0.494 241 V N 2.755 122.695 119.914 0.045 0.000 2.483 241 V HA 0.705 4.832 4.120 0.011 0.000 0.297 241 V C -0.886 175.197 176.094 -0.019 0.000 1.027 241 V CA -0.022 62.303 62.300 0.043 0.000 0.855 241 V CB 1.707 33.611 31.823 0.134 0.000 0.995 241 V HN 1.117 nan 8.190 nan 0.000 0.424 242 T N 8.322 122.842 114.554 -0.058 0.000 2.797 242 T HA 0.638 4.995 4.350 0.011 0.000 0.279 242 T C -0.386 174.217 174.700 -0.162 0.000 0.991 242 T CA -0.153 61.867 62.100 -0.135 0.000 0.979 242 T CB 1.177 69.938 68.868 -0.180 0.000 0.943 242 T HN 0.574 nan 8.240 nan 0.000 0.444 243 I N 3.612 124.066 120.570 -0.195 0.000 2.382 243 I HA 0.289 4.465 4.170 0.011 0.000 0.286 243 I C -0.139 175.879 176.117 -0.165 0.000 1.002 243 I CA -0.900 60.329 61.300 -0.118 0.000 1.135 243 I CB 1.003 38.961 38.000 -0.070 0.000 1.288 243 I HN 0.505 nan 8.210 nan 0.000 0.448 244 H N 7.747 126.859 119.070 0.070 0.000 2.552 244 H HA 0.543 5.106 4.556 0.012 0.000 0.311 244 H C -0.595 174.798 175.328 0.108 0.000 1.071 244 H CA -0.215 55.870 56.048 0.062 0.000 1.307 244 H CB 1.478 31.265 29.762 0.041 0.000 1.416 244 H HN 0.449 nan 8.280 nan 0.000 0.464 245 M N 2.485 122.197 119.600 0.187 0.000 2.395 245 M HA 0.303 4.790 4.480 0.011 0.000 0.307 245 M C -0.013 176.363 176.300 0.127 0.000 1.091 245 M CA -0.544 54.857 55.300 0.169 0.000 0.919 245 M CB 2.834 35.496 32.600 0.103 0.000 1.662 245 M HN 0.263 nan 8.290 nan 0.000 0.440 246 K N 2.483 122.959 120.400 0.127 0.000 2.540 246 K HA 0.260 4.587 4.320 0.011 0.000 0.218 246 K C -0.925 175.725 176.600 0.084 0.000 1.017 246 K CA -0.186 56.154 56.287 0.088 0.000 1.029 246 K CB 0.893 33.438 32.500 0.075 0.000 1.348 246 K HN 0.713 nan 8.250 nan 0.000 0.508 247 E N 1.558 121.799 120.200 0.067 0.000 2.354 247 E HA 0.058 4.415 4.350 0.011 0.000 0.269 247 E C -0.734 175.894 176.600 0.046 0.000 1.036 247 E CA -0.058 56.375 56.400 0.055 0.000 0.876 247 E CB 0.741 30.466 29.700 0.040 0.000 1.009 247 E HN 0.466 nan 8.360 nan 0.000 0.416 248 T N 1.063 115.644 114.554 0.044 0.000 3.401 248 T HA 0.210 4.567 4.350 0.011 0.000 0.341 248 T C 0.020 174.738 174.700 0.030 0.000 1.674 248 T CA -0.847 61.275 62.100 0.036 0.000 1.600 248 T CB 0.473 69.364 68.868 0.039 0.000 0.974 248 T HN 0.313 nan 8.240 nan 0.000 0.672 249 T N 3.483 118.052 114.554 0.025 0.000 2.779 249 T HA -0.014 4.343 4.350 0.011 0.000 0.348 249 T C 2.032 176.744 174.700 0.019 0.000 1.090 249 T CA -0.207 61.905 62.100 0.020 0.000 1.111 249 T CB 0.205 69.083 68.868 0.017 0.000 1.026 249 T HN 0.631 nan 8.240 nan 0.000 0.547 250 I N -0.252 120.327 120.570 0.016 0.000 2.567 250 I HA -0.095 4.082 4.170 0.011 0.000 0.257 250 I C 0.881 177.006 176.117 0.014 0.000 1.184 250 I CA 1.542 62.851 61.300 0.015 0.000 1.451 250 I CB -1.117 36.891 38.000 0.012 0.000 1.089 250 I HN 0.362 nan 8.210 nan 0.000 0.441 251 D N 1.679 122.087 120.400 0.013 0.000 2.336 251 D HA 0.186 4.833 4.640 0.011 0.000 0.229 251 D C 1.949 178.257 176.300 0.013 0.000 1.061 251 D CA 1.040 55.047 54.000 0.012 0.000 0.875 251 D CB 0.222 41.029 40.800 0.011 0.000 0.904 251 D HN 0.631 nan 8.370 nan 0.000 0.525 252 G N 1.597 110.406 108.800 0.015 0.000 2.267 252 G HA2 -0.325 3.642 3.960 0.011 0.000 0.257 252 G HA3 -0.325 3.642 3.960 0.011 0.000 0.257 252 G C 0.259 175.169 174.900 0.017 0.000 0.998 252 G CA 0.413 45.522 45.100 0.016 0.000 0.620 252 G HN 0.526 nan 8.290 nan 0.000 0.529 253 E N 1.085 121.295 120.200 0.017 0.000 2.344 253 E HA 0.502 4.859 4.350 0.011 0.000 0.270 253 E C -0.405 176.208 176.600 0.021 0.000 1.021 253 E CA -0.271 56.140 56.400 0.017 0.000 0.887 253 E CB 0.686 30.395 29.700 0.016 0.000 0.997 253 E HN 0.510 nan 8.360 nan 0.000 0.429 254 E N 3.734 123.947 120.200 0.021 0.000 2.055 254 E HA 0.189 4.546 4.350 0.011 0.000 0.274 254 E C -0.727 175.888 176.600 0.026 0.000 0.949 254 E CA -0.697 55.719 56.400 0.026 0.000 0.775 254 E CB 0.808 30.523 29.700 0.026 0.000 1.097 254 E HN 0.342 nan 8.360 nan 0.000 0.404 255 L N 3.007 124.247 121.223 0.030 0.000 2.309 255 L HA 0.424 4.771 4.340 0.011 0.000 0.282 255 L C 0.028 176.921 176.870 0.037 0.000 1.036 255 L CA -1.019 53.839 54.840 0.030 0.000 0.806 255 L CB 1.126 43.202 42.059 0.028 0.000 1.220 255 L HN 0.277 nan 8.230 nan 0.000 0.429 256 V N 3.610 123.546 119.914 0.036 0.000 2.407 256 V HA 0.492 4.618 4.120 0.011 0.000 0.278 256 V C 0.229 176.350 176.094 0.044 0.000 1.037 256 V CA -0.725 61.603 62.300 0.046 0.000 0.900 256 V CB 1.578 33.426 31.823 0.041 0.000 0.983 256 V HN 0.698 nan 8.190 nan 0.000 0.459 257 K N 4.847 125.280 120.400 0.055 0.000 2.469 257 K HA 0.695 5.022 4.320 0.011 0.000 0.254 257 K C -1.445 175.182 176.600 0.044 0.000 0.939 257 K CA -0.741 55.571 56.287 0.041 0.000 0.812 257 K CB 3.003 35.525 32.500 0.037 0.000 1.301 257 K HN 0.475 nan 8.250 nan 0.000 0.433 258 I N 1.453 122.029 120.570 0.009 0.000 2.410 258 I HA 0.343 4.520 4.170 0.011 0.000 0.286 258 I C -0.106 175.971 176.117 -0.068 0.000 1.009 258 I CA -0.591 60.684 61.300 -0.042 0.000 1.111 258 I CB 2.067 40.053 38.000 -0.024 0.000 1.262 258 I HN 0.680 nan 8.210 nan 0.000 0.443 259 G N 5.264 114.007 108.800 -0.094 0.000 2.452 259 G HA2 0.619 4.586 3.960 0.011 0.000 0.324 259 G HA3 0.619 4.586 3.960 0.011 0.000 0.324 259 G C -1.382 173.467 174.900 -0.084 0.000 1.214 259 G CA -0.501 44.564 45.100 -0.058 0.000 0.947 259 G HN 0.519 nan 8.290 nan 0.000 0.478 260 K N 1.335 121.706 120.400 -0.048 0.000 2.468 260 K HA 0.621 4.948 4.320 0.011 0.000 0.252 260 K C -1.962 174.628 176.600 -0.016 0.000 0.932 260 K CA -0.824 55.435 56.287 -0.047 0.000 0.794 260 K CB 2.288 34.755 32.500 -0.055 0.000 1.241 260 K HN 0.369 nan 8.250 nan 0.000 0.428 261 L N 3.264 124.483 121.223 -0.006 0.000 2.385 261 L HA 0.503 4.849 4.340 0.011 0.000 0.273 261 L C -1.773 175.106 176.870 0.015 0.000 0.990 261 L CA -0.155 54.689 54.840 0.008 0.000 0.821 261 L CB 1.890 43.963 42.059 0.023 0.000 1.279 261 L HN 0.679 nan 8.230 nan 0.000 0.412 262 N N 5.188 123.878 118.700 -0.016 0.000 2.417 262 N HA 0.606 5.353 4.740 0.011 0.000 0.274 262 N C -1.407 174.071 175.510 -0.053 0.000 0.987 262 N CA -0.415 52.615 53.050 -0.034 0.000 0.912 262 N CB 1.540 39.967 38.487 -0.099 0.000 1.177 262 N HN 0.493 nan 8.380 nan 0.000 0.490 263 L N 2.747 123.983 121.223 0.021 0.000 2.277 263 L HA 0.474 4.821 4.340 0.011 0.000 0.284 263 L C -0.790 176.078 176.870 -0.004 0.000 1.028 263 L CA -0.910 53.933 54.840 0.005 0.000 0.835 263 L CB 0.888 42.971 42.059 0.041 0.000 1.215 263 L HN 0.224 nan 8.230 nan 0.000 0.425 264 V N 1.738 121.591 119.914 -0.100 0.000 2.370 264 V HA 0.253 4.380 4.120 0.011 0.000 0.283 264 V C -0.339 175.798 176.094 0.072 0.000 1.023 264 V CA -0.450 61.809 62.300 -0.068 0.000 0.857 264 V CB 1.753 33.373 31.823 -0.338 0.000 0.985 264 V HN 0.570 nan 8.190 nan 0.000 0.443 265 D N 5.337 125.802 120.400 0.108 0.000 2.454 265 D HA 0.395 5.042 4.640 0.011 0.000 0.225 265 D C -0.162 176.226 176.300 0.145 0.000 1.081 265 D CA -0.241 53.826 54.000 0.111 0.000 0.864 265 D CB 0.866 41.707 40.800 0.069 0.000 1.040 265 D HN 0.372 nan 8.370 nan 0.000 0.517 266 L N 1.742 123.084 121.223 0.198 0.000 2.472 266 L HA 0.444 4.791 4.340 0.011 0.000 0.260 266 L C 1.231 178.095 176.870 -0.010 0.000 1.209 266 L CA -0.873 54.121 54.840 0.258 0.000 0.817 266 L CB 0.582 42.827 42.059 0.310 0.000 1.106 266 L HN 0.366 nan 8.230 nan 0.000 0.479 267 A N 0.963 123.650 122.820 -0.221 0.000 2.425 267 A HA 0.414 4.741 4.320 0.011 0.000 0.242 267 A C 0.653 178.088 177.584 -0.247 0.000 1.077 267 A CA 0.094 51.902 52.037 -0.381 0.000 0.781 267 A CB -0.088 18.516 19.000 -0.661 0.000 1.020 267 A HN 0.818 nan 8.150 nan 0.000 0.494 268 G N 0.265 108.931 108.800 -0.223 0.000 2.265 268 G HA2 0.299 4.266 3.960 0.011 0.000 0.240 268 G HA3 0.299 4.266 3.960 0.011 0.000 0.240 268 G C 1.033 175.779 174.900 -0.257 0.000 1.270 268 G CA 0.392 45.357 45.100 -0.224 0.000 0.901 268 G HN 1.476 nan 8.290 nan 0.000 0.507 269 S N 0.973 116.450 115.700 -0.370 0.000 2.562 269 S HA -0.022 4.455 4.470 0.011 0.000 0.221 269 S C 1.046 175.535 174.600 -0.185 0.000 0.975 269 S CA 0.462 58.438 58.200 -0.373 0.000 0.918 269 S CB -0.110 62.667 63.200 -0.705 0.000 0.772 269 S HN 0.818 nan 8.310 nan 0.000 0.531 270 E N 2.989 123.101 120.200 -0.146 0.000 2.442 270 E HA -0.002 4.355 4.350 0.011 0.000 0.262 270 E C -0.310 176.258 176.600 -0.053 0.000 1.004 270 E CA -0.249 56.101 56.400 -0.083 0.000 0.928 270 E CB 0.169 29.827 29.700 -0.070 0.000 0.937 270 E HN 0.244 nan 8.360 nan 0.000 0.446 289 N N 1.808 120.496 118.700 -0.020 0.000 2.699 289 N HA 0.265 5.012 4.740 0.011 0.000 0.232 289 N C 1.014 176.548 175.510 0.039 0.000 1.027 289 N CA -0.183 52.868 53.050 0.001 0.000 0.920 289 N CB 0.765 39.260 38.487 0.014 0.000 1.148 289 N HN 0.171 nan 8.380 nan 0.000 0.509 290 Q N 1.167 120.982 119.800 0.026 0.000 2.135 290 Q HA -0.075 4.272 4.340 0.011 0.000 0.204 290 Q C 1.261 177.279 176.000 0.030 0.000 0.981 290 Q CA 1.766 57.583 55.803 0.025 0.000 0.856 290 Q CB -0.072 28.674 28.738 0.013 0.000 0.902 290 Q HN 0.530 nan 8.270 nan 0.000 0.425 291 S N -0.292 115.431 115.700 0.039 0.000 2.383 291 S HA -0.082 4.394 4.470 0.011 0.000 0.227 291 S C 1.568 176.153 174.600 -0.025 0.000 1.026 291 S CA 0.976 59.152 58.200 -0.039 0.000 0.981 291 S CB -0.325 62.763 63.200 -0.187 0.000 0.818 291 S HN 0.396 nan 8.310 nan 0.000 0.472 292 L N 1.801 123.093 121.223 0.116 0.000 2.027 292 L HA 0.078 4.425 4.340 0.011 0.000 0.206 292 L C 1.931 178.869 176.870 0.115 0.000 1.074 292 L CA 1.531 56.467 54.840 0.160 0.000 0.745 292 L CB -0.690 41.488 42.059 0.199 0.000 0.898 292 L HN 0.271 nan 8.230 nan 0.000 0.433 293 L N -1.182 120.090 121.223 0.082 0.000 2.012 293 L HA -0.250 4.096 4.340 0.011 0.000 0.210 293 L C 2.319 179.220 176.870 0.050 0.000 1.073 293 L CA 1.925 56.806 54.840 0.068 0.000 0.748 293 L CB -1.162 40.923 42.059 0.043 0.000 0.891 293 L HN 0.273 nan 8.230 nan 0.000 0.431 294 T N 0.132 114.703 114.554 0.028 0.000 2.788 294 T HA -0.177 4.180 4.350 0.011 0.000 0.268 294 T C 1.817 176.515 174.700 -0.004 0.000 1.044 294 T CA 1.250 63.351 62.100 0.001 0.000 1.139 294 T CB -0.256 68.610 68.868 -0.003 0.000 0.867 294 T HN 0.145 nan 8.240 nan 0.000 0.454 295 L N 1.646 122.885 121.223 0.026 0.000 2.046 295 L HA 0.076 4.423 4.340 0.011 0.000 0.208 295 L C 2.528 179.415 176.870 0.029 0.000 1.077 295 L CA 2.081 56.938 54.840 0.028 0.000 0.747 295 L CB -1.185 40.911 42.059 0.062 0.000 0.896 295 L HN 0.266 nan 8.230 nan 0.000 0.432 296 G N -0.813 108.054 108.800 0.111 0.000 2.418 296 G HA2 -0.255 3.712 3.960 0.011 0.000 0.217 296 G HA3 -0.255 3.712 3.960 0.011 0.000 0.217 296 G C 1.732 176.598 174.900 -0.057 0.000 1.158 296 G CA 0.794 45.947 45.100 0.088 0.000 0.771 296 G HN 0.427 nan 8.290 nan 0.000 0.545 297 R N -0.336 120.140 120.500 -0.041 0.000 2.115 297 R HA 0.051 4.398 4.340 0.011 0.000 0.230 297 R C 2.581 178.794 176.300 -0.146 0.000 1.111 297 R CA 0.762 56.812 56.100 -0.083 0.000 0.976 297 R CB -0.359 29.902 30.300 -0.065 0.000 0.870 297 R HN 0.291 nan 8.270 nan 0.000 0.445 298 V N 1.242 121.061 119.914 -0.158 0.000 2.358 298 V HA -0.206 3.921 4.120 0.011 0.000 0.246 298 V C 2.196 178.164 176.094 -0.209 0.000 1.047 298 V CA 1.585 63.745 62.300 -0.233 0.000 1.035 298 V CB -0.281 31.427 31.823 -0.193 0.000 0.658 298 V HN 0.267 nan 8.190 nan 0.000 0.452 299 I N -0.150 120.305 120.570 -0.193 0.000 2.226 299 I HA -0.246 3.931 4.170 0.011 0.000 0.245 299 I C 2.525 178.513 176.117 -0.215 0.000 1.100 299 I CA 1.844 63.008 61.300 -0.228 0.000 1.374 299 I CB -0.546 37.244 38.000 -0.349 0.000 1.057 299 I HN 0.325 nan 8.210 nan 0.000 0.413 300 T N 0.714 115.147 114.554 -0.203 0.000 2.746 300 T HA -0.154 4.203 4.350 0.011 0.000 0.267 300 T C 2.040 176.660 174.700 -0.134 0.000 1.039 300 T CA 1.458 63.462 62.100 -0.160 0.000 1.142 300 T CB -0.294 68.499 68.868 -0.126 0.000 0.866 300 T HN 0.479 nan 8.240 nan 0.000 0.444 301 A N 1.085 123.815 122.820 -0.149 0.000 1.902 301 A HA 0.000 4.327 4.320 0.011 0.000 0.217 301 A C 2.299 179.806 177.584 -0.129 0.000 1.181 301 A CA 1.232 53.183 52.037 -0.144 0.000 0.623 301 A CB -0.815 18.062 19.000 -0.206 0.000 0.818 301 A HN 0.473 nan 8.150 nan 0.000 0.443 302 L N -0.089 121.048 121.223 -0.143 0.000 2.027 302 L HA -0.150 4.197 4.340 0.011 0.000 0.206 302 L C 2.698 179.516 176.870 -0.087 0.000 1.074 302 L CA 1.517 56.294 54.840 -0.104 0.000 0.745 302 L CB -0.617 41.385 42.059 -0.095 0.000 0.898 302 L HN 0.452 nan 8.230 nan 0.000 0.433 303 V N -2.929 116.922 119.914 -0.105 0.000 2.515 303 V HA -0.161 3.965 4.120 0.011 0.000 0.250 303 V C 1.623 177.672 176.094 -0.076 0.000 1.058 303 V CA 1.419 63.661 62.300 -0.097 0.000 1.064 303 V CB -0.665 31.084 31.823 -0.123 0.000 0.675 303 V HN 0.458 nan 8.190 nan 0.000 0.461 304 E N 0.071 120.227 120.200 -0.074 0.000 2.476 304 E HA 0.195 4.552 4.350 0.011 0.000 0.191 304 E C 0.371 176.944 176.600 -0.045 0.000 1.064 304 E CA -0.195 56.173 56.400 -0.055 0.000 0.866 304 E CB -0.030 29.638 29.700 -0.053 0.000 0.952 304 E HN 0.530 nan 8.360 nan 0.000 0.492 305 R N 0.149 120.620 120.500 -0.048 0.000 3.847 305 R HA -0.135 4.212 4.340 0.011 0.000 0.304 305 R C -0.335 175.948 176.300 -0.029 0.000 1.203 305 R CA 0.717 56.796 56.100 -0.035 0.000 0.835 305 R CB -2.804 27.481 30.300 -0.025 0.000 1.253 305 R HN 0.107 nan 8.270 nan 0.000 0.516 306 T N 1.540 116.071 114.554 -0.038 0.000 2.934 306 T HA 0.077 4.434 4.350 0.011 0.000 0.306 306 T C -0.938 173.756 174.700 -0.010 0.000 1.042 306 T CA -0.872 61.214 62.100 -0.023 0.000 1.145 306 T CB 1.019 69.868 68.868 -0.032 0.000 0.982 306 T HN 0.055 nan 8.240 nan 0.000 0.544 307 P HA -0.129 nan 4.420 nan 0.000 0.216 307 P C 0.353 177.702 177.300 0.080 0.000 1.153 307 P CA 1.165 64.288 63.100 0.038 0.000 0.858 307 P CB 0.073 31.794 31.700 0.036 0.000 0.789 308 H N -0.452 118.592 119.070 -0.043 0.000 2.517 308 H HA 0.342 4.900 4.556 0.004 0.000 0.317 308 H C -1.062 174.200 175.328 -0.109 0.000 1.080 308 H CA -0.791 55.224 56.048 -0.055 0.000 1.301 308 H CB 0.741 30.478 29.762 -0.043 0.000 1.425 308 H HN -0.261 nan 8.280 nan 0.000 0.471 309 V N 8.311 127.953 119.914 -0.453 0.000 2.378 309 V HA 0.183 4.310 4.120 0.011 0.000 0.288 309 V C -1.860 173.736 176.094 -0.830 0.000 1.016 309 V CA -1.497 60.418 62.300 -0.640 0.000 0.840 309 V CB 1.542 32.925 31.823 -0.733 0.000 0.994 309 V HN 0.798 nan 8.190 nan 0.000 0.431 310 P HA 0.077 nan 4.420 nan 0.000 0.228 310 P C 0.325 177.489 177.300 -0.226 0.000 1.748 310 P CA -0.052 62.769 63.100 -0.465 0.000 0.909 310 P CB -0.069 31.448 31.700 -0.306 0.000 1.882 311 Y N 1.089 121.320 120.300 -0.114 0.000 2.128 311 Y HA -0.153 4.407 4.550 0.017 0.000 0.284 311 Y C 2.548 178.430 175.900 -0.030 0.000 1.154 311 Y CA 1.477 59.545 58.100 -0.053 0.000 1.149 311 Y CB -0.909 37.532 38.460 -0.031 0.000 0.976 311 Y HN 0.075 nan 8.280 nan 0.000 0.505 312 R N 0.483 121.079 120.500 0.160 0.000 2.328 312 R HA -0.111 4.236 4.340 0.011 0.000 0.207 312 R C 1.363 177.697 176.300 0.057 0.000 1.056 312 R CA 0.783 56.941 56.100 0.097 0.000 1.016 312 R CB -0.271 30.088 30.300 0.098 0.000 0.872 312 R HN 0.539 nan 8.270 nan 0.000 0.471 313 E N 0.449 120.672 120.200 0.039 0.000 2.511 313 E HA -0.043 4.314 4.350 0.011 0.000 0.196 313 E C 0.123 176.733 176.600 0.016 0.000 1.066 313 E CA 0.338 56.751 56.400 0.023 0.000 0.871 313 E CB 0.280 29.985 29.700 0.008 0.000 0.863 313 E HN 0.168 nan 8.360 nan 0.000 0.520 314 S N -1.156 114.556 115.700 0.020 0.000 2.565 314 S HA 0.256 4.733 4.470 0.011 0.000 0.269 314 S C 0.374 174.978 174.600 0.007 0.000 1.153 314 S CA -0.998 57.208 58.200 0.009 0.000 0.835 314 S CB 1.759 64.959 63.200 -0.000 0.000 1.122 314 S HN -0.244 nan 8.310 nan 0.000 0.462 315 K N 0.603 120.999 120.400 -0.006 0.000 2.057 315 K HA -0.013 4.314 4.320 0.011 0.000 0.207 315 K C 1.872 178.468 176.600 -0.006 0.000 1.049 315 K CA 1.320 57.600 56.287 -0.011 0.000 0.931 315 K CB -1.020 31.472 32.500 -0.013 0.000 0.714 315 K HN 0.575 nan 8.250 nan 0.000 0.440 316 L N 1.752 122.958 121.223 -0.027 0.000 1.989 316 L HA -0.202 4.145 4.340 0.011 0.000 0.211 316 L C 2.330 179.217 176.870 0.028 0.000 1.071 316 L CA 2.642 57.459 54.840 -0.037 0.000 0.749 316 L CB -1.312 40.641 42.059 -0.176 0.000 0.890 316 L HN 0.423 nan 8.230 nan 0.000 0.431 317 T N -3.429 111.152 114.554 0.046 0.000 2.915 317 T HA -0.141 4.216 4.350 0.011 0.000 0.269 317 T C 2.008 176.776 174.700 0.114 0.000 1.071 317 T CA 1.091 63.263 62.100 0.120 0.000 1.132 317 T CB -0.424 68.529 68.868 0.143 0.000 0.878 317 T HN 0.377 nan 8.240 nan 0.000 0.479 318 R N 0.452 120.990 120.500 0.062 0.000 2.073 318 R HA 0.252 4.599 4.340 0.011 0.000 0.229 318 R C 2.496 178.790 176.300 -0.010 0.000 1.120 318 R CA 1.308 57.422 56.100 0.024 0.000 0.967 318 R CB -0.446 29.865 30.300 0.017 0.000 0.862 318 R HN 0.397 nan 8.270 nan 0.000 0.436 319 I N 0.742 121.314 120.570 0.003 0.000 2.286 319 I HA -0.231 3.946 4.170 0.011 0.000 0.248 319 I C 1.413 177.527 176.117 -0.004 0.000 1.115 319 I CA 1.277 62.575 61.300 -0.004 0.000 1.392 319 I CB 0.058 38.059 38.000 0.003 0.000 1.065 319 I HN 0.136 nan 8.210 nan 0.000 0.418 320 L N 0.148 121.387 121.223 0.027 0.000 2.872 320 L HA 0.127 4.474 4.340 0.011 0.000 0.245 320 L C 1.957 178.848 176.870 0.036 0.000 1.211 320 L CA -0.052 54.819 54.840 0.052 0.000 1.013 320 L CB -0.159 41.989 42.059 0.148 0.000 1.326 320 L HN 0.247 nan 8.230 nan 0.000 0.525 321 Q N 1.148 120.900 119.800 -0.079 0.000 2.096 321 Q HA -0.318 4.029 4.340 0.011 0.000 0.208 321 Q C 1.549 177.395 176.000 -0.257 0.000 0.993 321 Q CA 2.541 58.145 55.803 -0.332 0.000 0.862 321 Q CB 0.082 28.485 28.738 -0.557 0.000 0.915 321 Q HN 0.470 nan 8.270 nan 0.000 0.416 322 D N -0.991 119.325 120.400 -0.141 0.000 2.264 322 D HA -0.055 4.592 4.640 0.011 0.000 0.208 322 D C 1.316 177.621 176.300 0.009 0.000 0.966 322 D CA 1.080 55.036 54.000 -0.074 0.000 0.864 322 D CB 0.036 40.804 40.800 -0.054 0.000 0.933 322 D HN 0.194 nan 8.370 nan 0.000 0.499 323 S N -0.896 114.839 115.700 0.059 0.000 2.527 323 S HA 0.130 4.607 4.470 0.011 0.000 0.222 323 S C 0.700 175.416 174.600 0.193 0.000 0.985 323 S CA 0.077 58.362 58.200 0.141 0.000 0.921 323 S CB 0.293 63.608 63.200 0.192 0.000 0.772 323 S HN 0.238 nan 8.310 nan 0.000 0.529 324 L N 1.484 122.809 121.223 0.171 0.000 2.387 324 L HA 0.514 4.861 4.340 0.011 0.000 0.259 324 L C 0.978 177.968 176.870 0.199 0.000 1.050 324 L CA -0.472 54.481 54.840 0.189 0.000 0.922 324 L CB 0.625 42.835 42.059 0.251 0.000 1.280 324 L HN 0.278 nan 8.230 nan 0.000 0.449 325 G N 1.113 109.987 108.800 0.123 0.000 2.141 325 G HA2 -0.209 3.758 3.960 0.011 0.000 0.242 325 G HA3 -0.209 3.758 3.960 0.011 0.000 0.242 325 G C 0.412 175.365 174.900 0.088 0.000 0.982 325 G CA -0.025 45.139 45.100 0.108 0.000 0.662 325 G HN 0.763 nan 8.290 nan 0.000 0.527 326 G N -0.894 107.943 108.800 0.062 0.000 2.849 326 G HA2 0.569 4.536 3.960 0.011 0.000 0.174 326 G HA3 0.569 4.536 3.960 0.011 0.000 0.174 326 G C 0.587 175.505 174.900 0.029 0.000 1.370 326 G CA -0.413 44.701 45.100 0.023 0.000 1.040 326 G HN 0.319 nan 8.290 nan 0.000 0.582 327 R N -0.299 120.211 120.500 0.016 0.000 2.586 327 R HA 0.263 4.610 4.340 0.011 0.000 0.306 327 R C -0.331 175.994 176.300 0.041 0.000 1.079 327 R CA 0.021 56.136 56.100 0.026 0.000 1.083 327 R CB 0.392 30.695 30.300 0.004 0.000 1.306 327 R HN 0.231 nan 8.270 nan 0.000 0.567 328 T N 0.630 115.213 114.554 0.049 0.000 2.855 328 T HA 0.251 4.608 4.350 0.011 0.000 0.281 328 T C -0.330 174.417 174.700 0.079 0.000 1.007 328 T CA -0.642 61.495 62.100 0.062 0.000 1.009 328 T CB 2.108 71.003 68.868 0.044 0.000 0.983 328 T HN 0.166 nan 8.240 nan 0.000 0.455 329 R N 1.958 122.510 120.500 0.086 0.000 2.347 329 R HA 0.380 4.727 4.340 0.011 0.000 0.304 329 R C -0.815 175.529 176.300 0.074 0.000 1.072 329 R CA 0.109 56.252 56.100 0.071 0.000 0.980 329 R CB 0.155 30.486 30.300 0.052 0.000 0.986 329 R HN 0.564 nan 8.270 nan 0.000 0.448 330 T N 2.520 117.128 114.554 0.090 0.000 2.876 330 T HA 0.428 4.785 4.350 0.011 0.000 0.289 330 T C -1.117 173.662 174.700 0.132 0.000 1.014 330 T CA -0.565 61.615 62.100 0.133 0.000 0.986 330 T CB 1.880 70.866 68.868 0.197 0.000 1.021 330 T HN 0.546 nan 8.240 nan 0.000 0.458 331 S N 1.764 117.562 115.700 0.164 0.000 2.549 331 S HA 0.698 5.174 4.470 0.011 0.000 0.280 331 S C -0.977 173.756 174.600 0.220 0.000 1.109 331 S CA -0.712 57.578 58.200 0.150 0.000 0.905 331 S CB 1.189 64.451 63.200 0.103 0.000 1.081 331 S HN 0.569 nan 8.310 nan 0.000 0.477 332 I N 2.303 122.982 120.570 0.182 0.000 2.436 332 I HA 0.462 4.639 4.170 0.011 0.000 0.289 332 I C -1.090 175.114 176.117 0.144 0.000 1.010 332 I CA -0.544 60.876 61.300 0.200 0.000 1.098 332 I CB 1.573 39.645 38.000 0.120 0.000 1.266 332 I HN 0.472 nan 8.210 nan 0.000 0.434 333 I N 5.865 126.528 120.570 0.155 0.000 2.330 333 I HA 0.437 4.614 4.170 0.011 0.000 0.286 333 I C 0.309 176.488 176.117 0.104 0.000 1.025 333 I CA -0.329 61.035 61.300 0.107 0.000 1.197 333 I CB 1.385 39.440 38.000 0.093 0.000 1.358 333 I HN 0.590 nan 8.210 nan 0.000 0.467 334 A N 4.889 127.736 122.820 0.044 0.000 2.289 334 A HA 0.639 4.966 4.320 0.011 0.000 0.298 334 A C 0.293 177.876 177.584 -0.001 0.000 1.208 334 A CA -0.409 51.661 52.037 0.054 0.000 0.845 334 A CB 0.355 19.343 19.000 -0.019 0.000 1.125 334 A HN 0.689 nan 8.150 nan 0.000 0.517 335 T N 0.714 115.278 114.554 0.016 0.000 2.867 335 T HA 0.725 5.081 4.350 0.011 0.000 0.282 335 T C -0.072 174.604 174.700 -0.039 0.000 1.000 335 T CA -0.453 61.638 62.100 -0.015 0.000 1.042 335 T CB 0.675 69.539 68.868 -0.006 0.000 0.973 335 T HN 1.002 nan 8.240 nan 0.000 0.465 336 I N -1.218 119.322 120.570 -0.051 0.000 3.095 336 I HA 0.795 4.972 4.170 0.011 0.000 0.310 336 I C -0.515 175.561 176.117 -0.068 0.000 1.196 336 I CA -1.194 60.072 61.300 -0.058 0.000 0.985 336 I CB 2.221 40.185 38.000 -0.059 0.000 1.250 336 I HN 0.683 nan 8.210 nan 0.000 0.446 337 S N 2.210 117.872 115.700 -0.063 0.000 2.565 337 S HA 0.631 5.108 4.470 0.011 0.000 0.290 337 S C -1.950 172.597 174.600 -0.087 0.000 1.150 337 S CA -1.553 56.605 58.200 -0.070 0.000 1.058 337 S CB 1.456 64.634 63.200 -0.036 0.000 1.032 337 S HN 0.698 nan 8.310 nan 0.000 0.510 338 P HA 0.253 nan 4.420 nan 0.000 0.261 338 P C 0.066 177.316 177.300 -0.084 0.000 1.268 338 P CA -0.002 62.978 63.100 -0.200 0.000 0.833 338 P CB -0.019 31.399 31.700 -0.469 0.000 1.231 339 A N 1.154 123.996 122.820 0.037 0.000 2.425 339 A HA 0.277 4.604 4.320 0.011 0.000 0.249 339 A C 1.711 179.292 177.584 -0.005 0.000 1.084 339 A CA 0.299 52.403 52.037 0.112 0.000 0.781 339 A CB 0.156 19.238 19.000 0.138 0.000 1.019 339 A HN 0.220 nan 8.150 nan 0.000 0.490 340 S N 2.274 117.921 115.700 -0.088 0.000 2.419 340 S HA -0.144 4.333 4.470 0.011 0.000 0.233 340 S C 1.479 176.079 174.600 0.000 0.000 1.016 340 S CA 1.497 59.652 58.200 -0.074 0.000 0.974 340 S CB -0.656 62.468 63.200 -0.128 0.000 0.786 340 S HN 0.615 nan 8.310 nan 0.000 0.492 341 L N 1.447 122.674 121.223 0.007 0.000 2.362 341 L HA 0.048 4.395 4.340 0.011 0.000 0.219 341 L C 1.350 178.228 176.870 0.013 0.000 1.134 341 L CA 0.731 55.581 54.840 0.017 0.000 0.807 341 L CB -0.536 41.533 42.059 0.016 0.000 0.927 341 L HN 0.397 nan 8.230 nan 0.000 0.447 342 N N -0.214 118.492 118.700 0.009 0.000 2.238 342 N HA 0.028 4.775 4.740 0.011 0.000 0.222 342 N C 1.553 177.068 175.510 0.007 0.000 1.133 342 N CA -0.025 53.028 53.050 0.004 0.000 0.854 342 N CB 0.773 39.258 38.487 -0.004 0.000 1.041 342 N HN 0.163 nan 8.380 nan 0.000 0.510 343 L N 1.951 123.184 121.223 0.016 0.000 1.978 343 L HA -0.217 4.130 4.340 0.011 0.000 0.218 343 L C 2.289 179.178 176.870 0.031 0.000 1.075 343 L CA 2.005 56.861 54.840 0.026 0.000 0.767 343 L CB -0.567 41.514 42.059 0.036 0.000 0.890 343 L HN 0.182 nan 8.230 nan 0.000 0.434 344 E N -1.032 119.186 120.200 0.030 0.000 2.058 344 E HA -0.256 4.101 4.350 0.011 0.000 0.194 344 E C 2.003 178.620 176.600 0.029 0.000 0.997 344 E CA 1.531 57.950 56.400 0.033 0.000 0.801 344 E CB -0.072 29.645 29.700 0.028 0.000 0.746 344 E HN 0.558 nan 8.360 nan 0.000 0.450 345 E N -0.194 120.014 120.200 0.014 0.000 2.106 345 E HA -0.118 4.239 4.350 0.011 0.000 0.192 345 E C 2.180 178.782 176.600 0.004 0.000 0.984 345 E CA 1.263 57.665 56.400 0.003 0.000 0.806 345 E CB -0.369 29.320 29.700 -0.018 0.000 0.750 345 E HN 0.280 nan 8.360 nan 0.000 0.458 346 T N 1.797 116.353 114.554 0.003 0.000 2.777 346 T HA -0.048 4.309 4.350 0.011 0.000 0.266 346 T C 2.093 176.795 174.700 0.003 0.000 1.040 346 T CA 0.626 62.724 62.100 -0.003 0.000 1.141 346 T CB -0.135 68.731 68.868 -0.004 0.000 0.868 346 T HN 0.082 nan 8.240 nan 0.000 0.444 347 L N 0.712 121.953 121.223 0.030 0.000 2.056 347 L HA -0.089 4.258 4.340 0.011 0.000 0.207 347 L C 2.870 179.764 176.870 0.039 0.000 1.078 347 L CA 1.040 55.909 54.840 0.047 0.000 0.749 347 L CB -0.580 41.535 42.059 0.093 0.000 0.901 347 L HN 0.292 nan 8.230 nan 0.000 0.433 348 S N -0.730 115.005 115.700 0.058 0.000 2.359 348 S HA -0.209 4.268 4.470 0.011 0.000 0.224 348 S C 1.995 176.669 174.600 0.124 0.000 1.035 348 S CA 2.140 60.395 58.200 0.092 0.000 1.018 348 S CB -0.195 63.053 63.200 0.080 0.000 0.876 348 S HN 0.414 nan 8.310 nan 0.000 0.448 349 T N 2.713 117.325 114.554 0.096 0.000 2.746 349 T HA 0.009 4.365 4.350 0.011 0.000 0.267 349 T C 1.729 176.484 174.700 0.092 0.000 1.039 349 T CA 1.547 63.741 62.100 0.156 0.000 1.142 349 T CB -0.392 68.530 68.868 0.091 0.000 0.866 349 T HN 0.332 nan 8.240 nan 0.000 0.444 350 L N 0.671 121.867 121.223 -0.044 0.000 2.027 350 L HA -0.063 4.284 4.340 0.011 0.000 0.206 350 L C 2.908 179.714 176.870 -0.107 0.000 1.074 350 L CA 1.114 55.849 54.840 -0.176 0.000 0.745 350 L CB -0.514 41.183 42.059 -0.603 0.000 0.898 350 L HN 0.154 nan 8.230 nan 0.000 0.433 351 E N -0.423 119.732 120.200 -0.076 0.000 2.077 351 E HA -0.262 4.095 4.350 0.011 0.000 0.193 351 E C 2.024 178.723 176.600 0.166 0.000 0.989 351 E CA 1.479 57.938 56.400 0.099 0.000 0.800 351 E CB -0.359 29.421 29.700 0.135 0.000 0.746 351 E HN 0.474 nan 8.360 nan 0.000 0.452 352 Y N 1.325 121.628 120.300 0.005 0.000 2.114 352 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 352 Y C 2.370 178.202 175.900 -0.114 0.000 1.143 352 Y CA 1.818 59.866 58.100 -0.086 0.000 1.135 352 Y CB -0.441 37.915 38.460 -0.173 0.000 0.980 352 Y HN 0.015 nan 8.280 nan 0.000 0.499 353 A N -0.829 122.114 122.820 0.206 0.000 1.902 353 A HA -0.269 4.058 4.320 0.011 0.000 0.217 353 A C 2.042 179.803 177.584 0.296 0.000 1.181 353 A CA 1.975 54.126 52.037 0.189 0.000 0.623 353 A CB -1.356 17.732 19.000 0.146 0.000 0.818 353 A HN 0.746 nan 8.150 nan 0.000 0.443 354 H N -0.025 119.210 119.070 0.274 0.000 2.319 354 H HA -0.123 4.440 4.556 0.010 0.000 0.297 354 H C 2.191 177.513 175.328 -0.011 0.000 1.097 354 H CA 2.278 58.372 56.048 0.076 0.000 1.285 354 H CB -0.132 29.645 29.762 0.024 0.000 1.368 354 H HN 0.466 nan 8.280 nan 0.000 0.495 355 R N -0.175 120.268 120.500 -0.096 0.000 2.096 355 R HA -0.031 4.316 4.340 0.011 0.000 0.235 355 R C 2.590 178.754 176.300 -0.227 0.000 1.127 355 R CA 1.044 57.023 56.100 -0.202 0.000 0.968 355 R CB -0.329 29.862 30.300 -0.181 0.000 0.861 355 R HN 0.408 nan 8.270 nan 0.000 0.440 356 A N 1.598 124.292 122.820 -0.209 0.000 2.070 356 A HA -0.189 4.138 4.320 0.011 0.000 0.220 356 A C 1.717 179.231 177.584 -0.116 0.000 1.159 356 A CA 1.316 53.245 52.037 -0.180 0.000 0.656 356 A CB -0.278 18.621 19.000 -0.169 0.000 0.800 356 A HN 0.248 nan 8.150 nan 0.000 0.453 357 K N -0.048 120.284 120.400 -0.113 0.000 2.211 357 K HA -0.128 4.199 4.320 0.011 0.000 0.204 357 K C 1.033 177.570 176.600 -0.104 0.000 1.047 357 K CA 1.467 57.701 56.287 -0.089 0.000 0.935 357 K CB -0.301 32.121 32.500 -0.129 0.000 0.728 357 K HN 0.612 nan 8.250 nan 0.000 0.452 358 N N 0.619 119.234 118.700 -0.142 0.000 2.449 358 N HA 0.063 4.810 4.740 0.011 0.000 0.191 358 N C -0.253 175.208 175.510 -0.082 0.000 1.161 358 N CA -0.152 52.830 53.050 -0.114 0.000 0.863 358 N CB 0.151 38.559 38.487 -0.132 0.000 0.980 358 N HN 0.102 nan 8.380 nan 0.000 0.458 359 I N 1.578 122.104 120.570 -0.073 0.000 2.428 359 I HA 0.142 4.319 4.170 0.011 0.000 0.289 359 I C -0.381 175.723 176.117 -0.022 0.000 1.019 359 I CA -0.671 60.599 61.300 -0.050 0.000 1.351 359 I CB 1.181 39.150 38.000 -0.052 0.000 1.412 359 I HN -0.043 nan 8.210 nan 0.000 0.513 360 L N 7.593 128.811 121.223 -0.009 0.000 2.305 360 L HA 0.471 4.818 4.340 0.011 0.000 0.284 360 L C -0.673 176.211 176.870 0.022 0.000 1.013 360 L CA 0.147 54.990 54.840 0.004 0.000 0.819 360 L CB 0.674 42.733 42.059 0.000 0.000 1.227 360 L HN 0.565 nan 8.230 nan 0.000 0.417 361 N N 3.731 122.449 118.700 0.030 0.000 2.671 361 N HA 0.599 5.346 4.740 0.011 0.000 0.303 361 N C -1.044 174.490 175.510 0.040 0.000 1.277 361 N CA -0.989 52.087 53.050 0.043 0.000 0.933 361 N CB 1.487 40.007 38.487 0.055 0.000 1.190 361 N HN 0.550 nan 8.380 nan 0.000 0.600 362 K N 0.000 120.428 120.400 0.046 0.000 2.780 362 K HA 0.000 4.327 4.320 0.011 0.000 0.191 362 K CA 0.000 56.316 56.287 0.048 0.000 0.838 362 K CB 0.000 32.522 32.500 0.037 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543