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 1ii6_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 LAGSEXXXXX XXXXXRAREA GNINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNKPEV 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 3.961 3.960 0.001 0.000 0.244 16 G C 0.000 174.895 174.900 -0.008 0.000 0.946 16 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 17 K N 0.432 120.830 120.400 -0.004 0.000 2.555 17 K HA 0.321 4.641 4.320 0.001 0.000 0.279 17 K C -0.072 176.525 176.600 -0.004 0.000 0.986 17 K CA -1.069 55.214 56.287 -0.006 0.000 0.880 17 K CB 1.928 34.427 32.500 -0.003 0.000 1.474 17 K HN 0.327 nan 8.250 nan 0.000 0.433 18 N N 0.499 119.193 118.700 -0.009 0.000 2.463 18 N HA 0.048 4.789 4.740 0.001 0.000 0.181 18 N C 0.026 175.541 175.510 0.008 0.000 1.078 18 N CA 0.703 53.745 53.050 -0.012 0.000 0.902 18 N CB 0.360 38.831 38.487 -0.027 0.000 0.970 18 N HN 0.362 nan 8.380 nan 0.000 0.451 19 I N 1.483 122.062 120.570 0.016 0.000 2.336 19 I HA 0.269 4.440 4.170 0.001 0.000 0.292 19 I C 0.178 176.319 176.117 0.040 0.000 0.991 19 I CA -0.208 61.113 61.300 0.035 0.000 1.227 19 I CB 1.293 39.309 38.000 0.027 0.000 1.366 19 I HN -0.180 nan 8.210 nan 0.000 0.466 20 Q N 4.657 124.493 119.800 0.059 0.000 2.337 20 Q HA 0.584 4.925 4.340 0.001 0.000 0.270 20 Q C -1.302 174.752 176.000 0.090 0.000 1.043 20 Q CA -0.689 55.155 55.803 0.068 0.000 0.794 20 Q CB 3.509 32.284 28.738 0.062 0.000 1.281 20 Q HN 0.401 nan 8.270 nan 0.000 0.446 21 V N 3.243 123.222 119.914 0.109 0.000 2.409 21 V HA 0.529 4.650 4.120 0.001 0.000 0.291 21 V C -0.118 176.037 176.094 0.102 0.000 1.020 21 V CA -0.657 61.714 62.300 0.117 0.000 0.848 21 V CB 1.549 33.478 31.823 0.177 0.000 0.990 21 V HN 0.600 nan 8.190 nan 0.000 0.430 22 V N 3.524 123.447 119.914 0.015 0.000 3.102 22 V HA 0.887 5.008 4.120 0.001 0.000 0.312 22 V C -0.864 175.125 176.094 -0.174 0.000 1.135 22 V CA -0.751 61.523 62.300 -0.043 0.000 1.022 22 V CB 2.367 34.252 31.823 0.103 0.000 1.056 22 V HN 0.445 nan 8.190 nan 0.000 0.436 23 V N 2.685 122.465 119.914 -0.223 0.000 2.604 23 V HA 0.668 4.789 4.120 0.001 0.000 0.305 23 V C -0.192 175.933 176.094 0.051 0.000 1.043 23 V CA -0.621 61.555 62.300 -0.206 0.000 0.888 23 V CB 1.790 33.354 31.823 -0.432 0.000 0.995 23 V HN 1.062 nan 8.190 nan 0.000 0.429 24 R N 3.101 123.656 120.500 0.091 0.000 2.439 24 R HA 0.580 4.921 4.340 0.001 0.000 0.310 24 R C -1.137 175.206 176.300 0.072 0.000 0.955 24 R CA -0.309 55.892 56.100 0.167 0.000 0.853 24 R CB 1.352 31.748 30.300 0.159 0.000 1.171 24 R HN 0.789 nan 8.270 nan 0.000 0.449 25 C N 5.647 124.989 119.300 0.070 0.000 2.330 25 C HA 0.535 4.996 4.460 0.001 0.000 0.344 25 C C 0.420 175.414 174.990 0.007 0.000 1.273 25 C CA -0.622 58.406 59.018 0.017 0.000 1.879 25 C CB 0.149 27.898 27.740 0.015 0.000 2.376 25 C HN 1.010 nan 8.230 nan 0.000 0.534 26 R N 6.969 127.444 120.500 -0.040 0.000 2.553 26 R HA 0.774 5.115 4.340 0.001 0.000 0.263 26 R C -2.595 173.663 176.300 -0.071 0.000 1.066 26 R CA -1.074 54.985 56.100 -0.069 0.000 1.135 26 R CB 0.235 30.466 30.300 -0.115 0.000 1.148 26 R HN 0.492 nan 8.270 nan 0.000 0.558 27 P HA 0.116 nan 4.420 nan 0.000 0.282 27 P C -0.730 176.572 177.300 0.004 0.000 1.287 27 P CA -0.509 62.602 63.100 0.019 0.000 0.792 27 P CB 0.388 32.109 31.700 0.034 0.000 1.163 28 F N 0.663 120.584 119.950 -0.049 0.000 2.545 28 F HA 0.071 4.599 4.527 0.001 0.000 0.348 28 F C 1.524 177.288 175.800 -0.061 0.000 1.163 28 F CA 0.969 58.940 58.000 -0.049 0.000 1.331 28 F CB -0.100 38.873 39.000 -0.045 0.000 1.138 28 F HN 0.352 nan 8.300 nan 0.000 0.602 29 N N 1.383 120.150 118.700 0.112 0.000 2.471 29 N HA 0.303 5.044 4.740 0.001 0.000 0.288 29 N C 0.322 175.872 175.510 0.068 0.000 1.220 29 N CA -0.793 52.283 53.050 0.043 0.000 0.893 29 N CB 0.428 38.906 38.487 -0.016 0.000 1.256 29 N HN 0.443 nan 8.380 nan 0.000 0.534 30 L N 0.321 121.560 121.223 0.026 0.000 2.012 30 L HA -0.008 4.332 4.340 0.001 0.000 0.210 30 L C 2.158 179.041 176.870 0.022 0.000 1.073 30 L CA 2.291 57.142 54.840 0.018 0.000 0.748 30 L CB -1.330 40.728 42.059 -0.001 0.000 0.891 30 L HN 0.816 nan 8.230 nan 0.000 0.431 31 A N -0.881 121.948 122.820 0.014 0.000 1.908 31 A HA -0.267 4.054 4.320 0.001 0.000 0.218 31 A C 2.148 179.751 177.584 0.031 0.000 1.181 31 A CA 2.016 54.060 52.037 0.011 0.000 0.627 31 A CB -0.644 18.355 19.000 -0.003 0.000 0.818 31 A HN 0.636 nan 8.150 nan 0.000 0.445 32 E N -0.760 119.476 120.200 0.061 0.000 2.072 32 E HA -0.163 4.188 4.350 0.001 0.000 0.191 32 E C 2.351 179.028 176.600 0.129 0.000 0.985 32 E CA 0.832 57.297 56.400 0.109 0.000 0.801 32 E CB -0.150 29.637 29.700 0.145 0.000 0.750 32 E HN 0.387 nan 8.360 nan 0.000 0.452 33 R N 1.238 121.803 120.500 0.109 0.000 2.070 33 R HA -0.102 4.238 4.340 0.001 0.000 0.233 33 R C 2.114 178.403 176.300 -0.018 0.000 1.137 33 R CA 1.197 57.300 56.100 0.004 0.000 0.945 33 R CB -0.459 29.821 30.300 -0.033 0.000 0.845 33 R HN 0.160 nan 8.270 nan 0.000 0.430 34 K N 0.395 120.793 120.400 -0.003 0.000 2.209 34 K HA -0.037 4.283 4.320 0.001 0.000 0.204 34 K C 1.771 178.369 176.600 -0.003 0.000 1.048 34 K CA 1.258 57.540 56.287 -0.008 0.000 0.940 34 K CB -0.032 32.465 32.500 -0.005 0.000 0.729 34 K HN 0.134 nan 8.250 nan 0.000 0.451 35 A N 0.574 123.399 122.820 0.009 0.000 2.251 35 A HA 0.066 4.386 4.320 0.001 0.000 0.209 35 A C 0.497 178.091 177.584 0.017 0.000 1.187 35 A CA 0.153 52.200 52.037 0.017 0.000 0.823 35 A CB -0.029 18.987 19.000 0.027 0.000 0.846 35 A HN 0.143 nan 8.150 nan 0.000 0.486 36 S N -1.729 113.963 115.700 -0.014 0.000 3.698 36 S HA -0.150 4.321 4.470 0.001 0.000 0.338 36 S C 0.539 175.089 174.600 -0.083 0.000 1.089 36 S CA 0.328 58.492 58.200 -0.061 0.000 0.991 36 S CB -2.170 61.030 63.200 0.000 0.000 0.909 36 S HN 1.572 nan 8.310 nan 0.000 0.485 37 A N 1.144 123.953 122.820 -0.019 0.000 2.313 37 A HA 0.634 4.954 4.320 0.001 0.000 0.261 37 A C 0.283 177.834 177.584 -0.055 0.000 1.090 37 A CA -0.066 52.020 52.037 0.082 0.000 0.807 37 A CB 0.365 19.464 19.000 0.165 0.000 1.055 37 A HN 0.588 nan 8.150 nan 0.000 0.492 38 H N -0.112 119.073 119.070 0.192 0.000 2.731 38 H HA 0.376 4.933 4.556 0.001 0.000 0.368 38 H C -0.369 175.129 175.328 0.282 0.000 1.168 38 H CA -0.424 55.741 56.048 0.195 0.000 1.181 38 H CB 1.864 31.686 29.762 0.100 0.000 1.743 38 H HN 0.650 nan 8.280 nan 0.000 0.547 39 S N 1.470 117.422 115.700 0.421 0.000 2.505 39 S HA 0.147 4.618 4.470 0.001 0.000 0.276 39 S C 1.193 175.906 174.600 0.188 0.000 1.274 39 S CA -0.556 57.852 58.200 0.347 0.000 1.053 39 S CB -0.408 62.995 63.200 0.339 0.000 0.919 39 S HN 0.594 nan 8.310 nan 0.000 0.490 40 I N 2.708 123.345 120.570 0.112 0.000 4.240 40 I HA 0.456 4.627 4.170 0.001 0.000 0.331 40 I C -0.760 175.392 176.117 0.059 0.000 1.381 40 I CA -0.414 60.933 61.300 0.079 0.000 1.136 40 I CB 0.608 38.645 38.000 0.062 0.000 1.137 40 I HN 0.261 nan 8.210 nan 0.000 0.411 41 V N 1.800 121.744 119.914 0.049 0.000 2.483 41 V HA 0.444 4.564 4.120 0.001 0.000 0.295 41 V C -0.426 175.703 176.094 0.059 0.000 1.035 41 V CA -0.370 61.956 62.300 0.044 0.000 0.896 41 V CB 1.901 33.731 31.823 0.011 0.000 0.986 41 V HN 0.266 nan 8.190 nan 0.000 0.447 42 E N 2.492 122.730 120.200 0.063 0.000 2.241 42 E HA 0.452 4.803 4.350 0.001 0.000 0.263 42 E C -1.704 174.935 176.600 0.064 0.000 0.882 42 E CA -0.428 56.009 56.400 0.063 0.000 0.769 42 E CB 1.660 31.395 29.700 0.059 0.000 1.185 42 E HN 0.766 nan 8.360 nan 0.000 0.415 43 C N 3.356 122.692 119.300 0.060 0.000 2.303 43 C HA 0.400 4.860 4.460 0.001 0.000 0.326 43 C C -0.320 174.699 174.990 0.049 0.000 1.285 43 C CA -0.747 58.306 59.018 0.059 0.000 1.675 43 C CB 0.601 28.376 27.740 0.058 0.000 2.289 43 C HN 0.621 nan 8.230 nan 0.000 0.512 44 D N 4.584 125.010 120.400 0.043 0.000 2.438 44 D HA 0.233 4.874 4.640 0.001 0.000 0.257 44 D C -1.286 175.022 176.300 0.014 0.000 1.148 44 D CA -1.650 52.369 54.000 0.031 0.000 0.902 44 D CB 1.580 42.398 40.800 0.030 0.000 1.062 44 D HN 0.257 nan 8.370 nan 0.000 0.518 45 P HA -0.151 nan 4.420 nan 0.000 0.216 45 P C 1.521 178.806 177.300 -0.025 0.000 1.150 45 P CA 0.557 63.639 63.100 -0.031 0.000 0.837 45 P CB 0.640 32.335 31.700 -0.008 0.000 0.786 46 V N 1.121 121.034 119.914 -0.002 0.000 2.270 46 V HA -0.154 3.967 4.120 0.001 0.000 0.245 46 V C 2.733 178.826 176.094 -0.002 0.000 1.043 46 V CA 1.918 64.218 62.300 0.000 0.000 1.014 46 V CB -1.257 30.571 31.823 0.009 0.000 0.645 46 V HN 0.053 nan 8.190 nan 0.000 0.447 47 R N -0.136 120.366 120.500 0.002 0.000 2.276 47 R HA 0.057 4.397 4.340 0.001 0.000 0.203 47 R C 0.519 176.821 176.300 0.003 0.000 1.017 47 R CA 0.123 56.224 56.100 0.002 0.000 1.010 47 R CB -0.098 30.205 30.300 0.004 0.000 0.900 47 R HN 0.481 nan 8.270 nan 0.000 0.469 48 K N 0.939 121.341 120.400 0.003 0.000 3.125 48 K HA -0.193 4.128 4.320 0.001 0.000 0.268 48 K C -1.052 175.587 176.600 0.064 0.000 1.078 48 K CA 0.921 57.217 56.287 0.015 0.000 0.775 48 K CB -1.319 31.186 32.500 0.010 0.000 1.253 48 K HN 0.406 nan 8.250 nan 0.000 0.486 49 E N -0.016 120.223 120.200 0.065 0.000 2.299 49 E HA 0.626 4.977 4.350 0.001 0.000 0.265 49 E C -1.065 175.615 176.600 0.133 0.000 0.911 49 E CA -1.157 55.300 56.400 0.095 0.000 0.789 49 E CB 2.933 32.660 29.700 0.045 0.000 1.246 49 E HN 0.003 nan 8.360 nan 0.000 0.427 50 V N 1.372 121.403 119.914 0.195 0.000 2.577 50 V HA 0.530 4.651 4.120 0.001 0.000 0.303 50 V C -1.365 174.847 176.094 0.197 0.000 1.042 50 V CA -0.314 62.097 62.300 0.186 0.000 0.872 50 V CB 1.726 33.682 31.823 0.221 0.000 0.998 50 V HN 0.803 nan 8.190 nan 0.000 0.423 51 S N 5.780 121.562 115.700 0.135 0.000 2.502 51 S HA 0.860 5.331 4.470 0.001 0.000 0.304 51 S C -1.056 173.609 174.600 0.109 0.000 1.097 51 S CA -0.700 57.574 58.200 0.123 0.000 1.045 51 S CB 1.728 64.971 63.200 0.071 0.000 1.019 51 S HN 0.803 nan 8.310 nan 0.000 0.481 52 V N 3.429 123.416 119.914 0.122 0.000 2.495 52 V HA 0.490 4.611 4.120 0.001 0.000 0.298 52 V C 0.132 176.270 176.094 0.072 0.000 1.031 52 V CA -0.891 61.466 62.300 0.094 0.000 0.871 52 V CB 1.581 33.469 31.823 0.109 0.000 0.988 52 V HN 0.896 nan 8.190 nan 0.000 0.432 53 R N 2.420 122.954 120.500 0.057 0.000 2.248 53 R HA 0.299 4.640 4.340 0.001 0.000 0.328 53 R C 0.791 177.116 176.300 0.042 0.000 1.067 53 R CA 0.232 56.359 56.100 0.044 0.000 0.924 53 R CB 0.726 31.050 30.300 0.041 0.000 1.013 53 R HN 0.915 nan 8.270 nan 0.000 0.454 54 T N -1.315 113.261 114.554 0.037 0.000 3.085 54 T HA 0.121 4.472 4.350 0.001 0.000 0.264 54 T C 0.999 175.713 174.700 0.023 0.000 1.019 54 T CA -0.342 61.779 62.100 0.035 0.000 0.910 54 T CB 0.627 69.521 68.868 0.042 0.000 1.059 54 T HN 0.542 nan 8.240 nan 0.000 0.542 55 G N 0.335 109.145 108.800 0.017 0.000 2.484 55 G HA2 0.468 4.429 3.960 0.001 0.000 0.235 55 G HA3 0.468 4.429 3.960 0.001 0.000 0.235 55 G C 0.497 175.401 174.900 0.006 0.000 1.282 55 G CA -0.142 44.963 45.100 0.008 0.000 0.857 55 G HN 0.532 nan 8.290 nan 0.000 0.571 56 G N -0.117 108.685 108.800 0.003 0.000 2.849 56 G HA2 0.444 4.405 3.960 0.001 0.000 0.174 56 G HA3 0.444 4.405 3.960 0.001 0.000 0.174 56 G C -0.202 174.695 174.900 -0.004 0.000 1.370 56 G CA -0.798 44.303 45.100 0.002 0.000 1.040 56 G HN 0.764 nan 8.290 nan 0.000 0.582 57 L N 0.860 122.081 121.223 -0.004 0.000 2.584 57 L HA 0.371 4.712 4.340 0.001 0.000 0.272 57 L C 1.429 178.294 176.870 -0.008 0.000 1.195 57 L CA 1.278 56.114 54.840 -0.007 0.000 0.920 57 L CB -0.155 41.901 42.059 -0.004 0.000 1.173 57 L HN 1.664 nan 8.230 nan 0.000 0.489 58 A N 3.288 126.100 122.820 -0.013 0.000 2.847 58 A HA -0.225 4.096 4.320 0.001 0.000 0.263 58 A C 0.417 177.995 177.584 -0.010 0.000 1.391 58 A CA 1.133 53.163 52.037 -0.012 0.000 0.866 58 A CB -2.279 16.716 19.000 -0.008 0.000 1.057 58 A HN 0.817 nan 8.150 nan 0.000 0.673 59 D N -0.757 119.638 120.400 -0.009 0.000 2.462 59 D HA 0.465 5.106 4.640 0.001 0.000 0.249 59 D C 0.778 177.074 176.300 -0.006 0.000 1.117 59 D CA -0.410 53.586 54.000 -0.006 0.000 0.900 59 D CB 0.422 41.221 40.800 -0.002 0.000 1.039 59 D HN 0.131 nan 8.370 nan 0.000 0.516 60 K N 0.887 121.283 120.400 -0.007 0.000 2.358 60 K HA 0.073 4.394 4.320 0.001 0.000 0.200 60 K C 1.267 177.867 176.600 -0.000 0.000 1.030 60 K CA 0.135 56.419 56.287 -0.005 0.000 1.097 60 K CB 0.590 33.085 32.500 -0.008 0.000 0.862 60 K HN 0.375 nan 8.250 nan 0.000 0.534 61 S N -0.490 115.210 115.700 -0.001 0.000 2.535 61 S HA 0.025 4.496 4.470 0.001 0.000 0.214 61 S C 0.735 175.335 174.600 -0.001 0.000 0.980 61 S CA -0.496 57.704 58.200 -0.001 0.000 0.907 61 S CB 0.002 63.200 63.200 -0.003 0.000 0.790 61 S HN 0.074 nan 8.310 nan 0.000 0.510 62 S N 2.296 117.997 115.700 0.001 0.000 2.457 62 S HA 0.712 5.183 4.470 0.001 0.000 0.289 62 S C -0.395 174.210 174.600 0.008 0.000 1.163 62 S CA -0.990 57.210 58.200 0.001 0.000 1.078 62 S CB 0.774 63.975 63.200 0.001 0.000 0.987 62 S HN 0.707 nan 8.310 nan 0.000 0.482 63 R N 1.418 121.921 120.500 0.005 0.000 2.515 63 R HA 0.457 4.798 4.340 0.001 0.000 0.278 63 R C -1.577 174.725 176.300 0.003 0.000 1.107 63 R CA -0.899 55.212 56.100 0.018 0.000 0.945 63 R CB 1.090 31.404 30.300 0.024 0.000 1.219 63 R HN 0.508 nan 8.270 nan 0.000 0.434 64 K N 1.960 122.373 120.400 0.022 0.000 2.174 64 K HA 0.318 4.639 4.320 0.001 0.000 0.275 64 K C -0.555 176.038 176.600 -0.011 0.000 1.015 64 K CA -0.461 55.803 56.287 -0.037 0.000 0.933 64 K CB 1.809 34.309 32.500 0.001 0.000 1.025 64 K HN 0.521 nan 8.250 nan 0.000 0.463 65 T N 2.273 116.725 114.554 -0.170 0.000 2.841 65 T HA 0.447 4.798 4.350 0.001 0.000 0.283 65 T C -1.194 173.330 174.700 -0.293 0.000 1.000 65 T CA -0.637 61.409 62.100 -0.090 0.000 0.977 65 T CB 0.400 69.222 68.868 -0.077 0.000 0.979 65 T HN 0.285 nan 8.240 nan 0.000 0.446 66 Y N 0.462 120.685 120.300 -0.128 0.000 2.536 66 Y HA 0.620 5.171 4.550 0.001 0.000 0.347 66 Y C 0.552 176.242 175.900 -0.350 0.000 1.000 66 Y CA -0.968 56.947 58.100 -0.309 0.000 1.051 66 Y CB 2.131 40.432 38.460 -0.265 0.000 1.259 66 Y HN 0.489 nan 8.280 nan 0.000 0.468 67 T N 2.878 117.180 114.554 -0.421 0.000 2.863 67 T HA 0.724 5.075 4.350 0.001 0.000 0.285 67 T C -1.155 173.164 174.700 -0.635 0.000 1.009 67 T CA -0.637 61.265 62.100 -0.329 0.000 0.989 67 T CB 0.738 69.507 68.868 -0.165 0.000 1.004 67 T HN 0.354 nan 8.240 nan 0.000 0.455 68 F N -0.101 119.877 119.950 0.046 0.000 2.706 68 F HA 0.397 4.925 4.527 0.001 0.000 0.328 68 F C 1.268 177.064 175.800 -0.006 0.000 1.123 68 F CA -1.120 56.898 58.000 0.031 0.000 0.978 68 F CB 1.010 40.022 39.000 0.020 0.000 1.404 68 F HN 0.412 nan 8.300 nan 0.000 0.497 69 D N 0.233 120.764 120.400 0.218 0.000 2.144 69 D HA -0.012 4.629 4.640 0.001 0.000 0.199 69 D C 0.169 176.486 176.300 0.028 0.000 0.984 69 D CA 1.881 55.937 54.000 0.093 0.000 0.834 69 D CB 0.249 41.099 40.800 0.084 0.000 0.955 69 D HN 0.251 nan 8.370 nan 0.000 0.465 70 M N -0.561 119.035 119.600 -0.007 0.000 2.520 70 M HA 0.285 4.766 4.480 0.001 0.000 0.280 70 M C -1.622 174.490 176.300 -0.315 0.000 1.232 70 M CA -0.593 54.572 55.300 -0.224 0.000 0.892 70 M CB 3.804 36.186 32.600 -0.363 0.000 1.728 70 M HN -0.447 nan 8.290 nan 0.000 0.475 71 V N 2.112 121.746 119.914 -0.467 0.000 2.577 71 V HA 0.577 4.697 4.120 0.001 0.000 0.303 71 V C -1.571 174.233 176.094 -0.484 0.000 1.042 71 V CA -0.548 61.553 62.300 -0.330 0.000 0.872 71 V CB 1.975 33.756 31.823 -0.069 0.000 0.998 71 V HN 0.606 nan 8.190 nan 0.000 0.423 72 F N 2.595 122.561 119.950 0.027 0.000 2.449 72 F HA 0.755 5.283 4.527 0.001 0.000 0.342 72 F C 0.952 176.769 175.800 0.027 0.000 1.127 72 F CA -0.548 57.470 58.000 0.030 0.000 0.975 72 F CB 1.791 40.809 39.000 0.029 0.000 1.146 72 F HN 0.591 nan 8.300 nan 0.000 0.444 73 G N 0.900 109.819 108.800 0.199 0.000 2.588 73 G HA2 0.428 4.389 3.960 0.001 0.000 0.281 73 G HA3 0.428 4.389 3.960 0.001 0.000 0.281 73 G C 0.908 175.878 174.900 0.116 0.000 1.236 73 G CA -0.196 44.980 45.100 0.126 0.000 0.969 73 G HN 0.834 nan 8.290 nan 0.000 0.504 74 A N -0.459 122.409 122.820 0.080 0.000 2.032 74 A HA -0.077 4.244 4.320 0.001 0.000 0.221 74 A C 2.491 180.111 177.584 0.059 0.000 1.165 74 A CA 2.656 54.728 52.037 0.058 0.000 0.645 74 A CB -0.593 18.443 19.000 0.060 0.000 0.807 74 A HN 1.253 nan 8.150 nan 0.000 0.453 75 S N -1.286 114.458 115.700 0.073 0.000 2.593 75 S HA 0.068 4.538 4.470 0.001 0.000 0.217 75 S C 0.635 175.282 174.600 0.078 0.000 0.966 75 S CA 0.452 58.692 58.200 0.067 0.000 0.914 75 S CB -0.762 62.477 63.200 0.064 0.000 0.776 75 S HN 0.334 nan 8.310 nan 0.000 0.523 76 T N 4.344 118.958 114.554 0.100 0.000 2.871 76 T HA 0.148 4.498 4.350 0.001 0.000 0.296 76 T C 0.165 174.899 174.700 0.056 0.000 0.998 76 T CA 0.124 62.281 62.100 0.096 0.000 1.162 76 T CB 0.308 69.256 68.868 0.133 0.000 0.947 76 T HN 0.213 nan 8.240 nan 0.000 0.536 77 K N 3.148 123.572 120.400 0.039 0.000 2.098 77 K HA 0.220 4.540 4.320 0.001 0.000 0.257 77 K C 1.605 178.201 176.600 -0.007 0.000 0.999 77 K CA -0.678 55.633 56.287 0.040 0.000 0.924 77 K CB 0.772 33.294 32.500 0.036 0.000 1.028 77 K HN 0.532 nan 8.250 nan 0.000 0.466 78 Q N 0.928 120.728 119.800 -0.001 0.000 2.077 78 Q HA -0.197 4.144 4.340 0.001 0.000 0.206 78 Q C 1.881 177.846 176.000 -0.058 0.000 0.989 78 Q CA 1.543 57.302 55.803 -0.073 0.000 0.853 78 Q CB -0.273 28.382 28.738 -0.138 0.000 0.907 78 Q HN 0.623 nan 8.270 nan 0.000 0.418 79 I N 1.106 121.655 120.570 -0.035 0.000 2.454 79 I HA -0.260 3.911 4.170 0.001 0.000 0.254 79 I C 1.172 177.311 176.117 0.036 0.000 1.156 79 I CA 1.238 62.539 61.300 0.002 0.000 1.433 79 I CB 0.025 38.020 38.000 -0.008 0.000 1.082 79 I HN 0.111 nan 8.210 nan 0.000 0.432 80 D N -0.071 120.321 120.400 -0.012 0.000 2.194 80 D HA -0.100 4.540 4.640 0.001 0.000 0.204 80 D C 2.311 178.528 176.300 -0.138 0.000 0.964 80 D CA 0.991 54.978 54.000 -0.020 0.000 0.846 80 D CB 0.078 40.882 40.800 0.006 0.000 0.962 80 D HN 0.275 nan 8.370 nan 0.000 0.490 81 V N 0.853 120.598 119.914 -0.281 0.000 2.358 81 V HA -0.250 3.871 4.120 0.001 0.000 0.246 81 V C 2.216 178.207 176.094 -0.171 0.000 1.047 81 V CA 1.242 63.269 62.300 -0.456 0.000 1.035 81 V CB -0.601 30.970 31.823 -0.420 0.000 0.658 81 V HN 0.157 nan 8.190 nan 0.000 0.452 82 Y N 1.233 121.440 120.300 -0.154 0.000 2.145 82 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 82 Y C 2.740 178.611 175.900 -0.049 0.000 1.145 82 Y CA 1.885 59.929 58.100 -0.094 0.000 1.148 82 Y CB -0.155 38.253 38.460 -0.085 0.000 0.981 82 Y HN 0.077 nan 8.280 nan 0.000 0.507 83 R N -0.683 119.871 120.500 0.090 0.000 2.081 83 R HA -0.133 4.208 4.340 0.001 0.000 0.235 83 R C 2.394 178.687 176.300 -0.011 0.000 1.131 83 R CA 1.692 57.823 56.100 0.052 0.000 0.960 83 R CB -0.352 30.012 30.300 0.106 0.000 0.856 83 R HN 0.251 nan 8.270 nan 0.000 0.436 84 S N -0.341 115.375 115.700 0.026 0.000 2.395 84 S HA -0.022 4.449 4.470 0.001 0.000 0.225 84 S C 1.951 176.581 174.600 0.049 0.000 1.027 84 S CA 0.800 59.056 58.200 0.093 0.000 0.965 84 S CB 0.249 63.619 63.200 0.284 0.000 0.812 84 S HN 0.056 nan 8.310 nan 0.000 0.482 85 V N 0.881 120.787 119.914 -0.014 0.000 2.521 85 V HA 0.041 4.162 4.120 0.001 0.000 0.239 85 V C 2.212 178.215 176.094 -0.152 0.000 1.053 85 V CA 0.837 63.115 62.300 -0.037 0.000 1.073 85 V CB -0.504 31.316 31.823 -0.006 0.000 0.746 85 V HN 0.294 nan 8.190 nan 0.000 0.476 86 V N -0.907 118.806 119.914 -0.336 0.000 2.407 86 V HA -0.216 3.905 4.120 0.001 0.000 0.245 86 V C 2.572 178.410 176.094 -0.426 0.000 1.041 86 V CA 1.753 63.781 62.300 -0.455 0.000 1.040 86 V CB -0.855 30.500 31.823 -0.781 0.000 0.671 86 V HN 0.596 nan 8.190 nan 0.000 0.455 87 C N 0.431 119.431 119.300 -0.499 0.000 2.363 87 C HA -0.149 4.312 4.460 0.001 0.000 0.274 87 C C 0.720 175.637 174.990 -0.121 0.000 1.183 87 C CA 1.982 60.852 59.018 -0.246 0.000 1.771 87 C CB -2.028 25.635 27.740 -0.128 0.000 2.059 87 C HN 0.463 nan 8.230 nan 0.000 0.455 88 P HA -0.051 nan 4.420 nan 0.000 0.218 88 P C 1.431 178.703 177.300 -0.047 0.000 1.149 88 P CA 1.374 64.445 63.100 -0.049 0.000 0.817 88 P CB -0.177 31.502 31.700 -0.034 0.000 0.785 89 I N -1.558 118.970 120.570 -0.070 0.000 2.286 89 I HA -0.169 4.002 4.170 0.001 0.000 0.245 89 I C 2.124 178.216 176.117 -0.042 0.000 1.104 89 I CA 0.818 62.087 61.300 -0.052 0.000 1.397 89 I CB -0.536 37.425 38.000 -0.064 0.000 1.072 89 I HN -0.083 nan 8.210 nan 0.000 0.417 90 L N 0.830 122.013 121.223 -0.066 0.000 2.191 90 L HA -0.215 4.126 4.340 0.001 0.000 0.212 90 L C 1.862 178.717 176.870 -0.026 0.000 1.103 90 L CA 1.905 56.719 54.840 -0.043 0.000 0.769 90 L CB -0.753 41.281 42.059 -0.040 0.000 0.908 90 L HN 0.175 nan 8.230 nan 0.000 0.438 91 D N -0.399 119.988 120.400 -0.021 0.000 2.117 91 D HA -0.160 4.481 4.640 0.001 0.000 0.197 91 D C 2.006 178.324 176.300 0.029 0.000 0.987 91 D CA 1.126 55.123 54.000 -0.004 0.000 0.829 91 D CB 0.067 40.865 40.800 -0.002 0.000 0.961 91 D HN 0.432 nan 8.370 nan 0.000 0.460 92 E N 0.510 120.740 120.200 0.050 0.000 2.106 92 E HA -0.080 4.271 4.350 0.001 0.000 0.192 92 E C 2.497 179.202 176.600 0.174 0.000 0.984 92 E CA 0.285 56.770 56.400 0.143 0.000 0.806 92 E CB -0.320 29.433 29.700 0.088 0.000 0.750 92 E HN 0.182 nan 8.360 nan 0.000 0.458 93 V N 1.909 121.865 119.914 0.071 0.000 2.295 93 V HA -0.223 3.898 4.120 0.001 0.000 0.246 93 V C 2.475 178.552 176.094 -0.029 0.000 1.049 93 V CA 1.391 63.708 62.300 0.028 0.000 1.024 93 V CB -0.487 31.331 31.823 -0.008 0.000 0.648 93 V HN 0.195 nan 8.190 nan 0.000 0.447 94 I N -0.524 120.021 120.570 -0.042 0.000 2.423 94 I HA -0.286 3.885 4.170 0.001 0.000 0.254 94 I C 2.306 178.372 176.117 -0.084 0.000 1.151 94 I CA 1.627 62.879 61.300 -0.079 0.000 1.421 94 I CB -0.230 37.719 38.000 -0.084 0.000 1.079 94 I HN 0.317 nan 8.210 nan 0.000 0.431 95 M N -0.170 119.395 119.600 -0.057 0.000 2.686 95 M HA 0.055 4.535 4.480 0.001 0.000 0.246 95 M C 1.263 177.377 176.300 -0.311 0.000 1.096 95 M CA 0.953 56.191 55.300 -0.104 0.000 1.076 95 M CB 0.085 32.702 32.600 0.028 0.000 1.504 95 M HN 0.470 nan 8.290 nan 0.000 0.524 96 G N -0.112 108.511 108.800 -0.295 0.000 2.141 96 G HA2 -0.204 3.757 3.960 0.001 0.000 0.164 96 G HA3 -0.204 3.757 3.960 0.001 0.000 0.164 96 G C -0.567 174.043 174.900 -0.482 0.000 1.009 96 G CA -0.680 44.193 45.100 -0.378 0.000 0.677 96 G HN 0.359 nan 8.290 nan 0.000 0.508 97 Y N -0.042 120.238 120.300 -0.034 0.000 2.567 97 Y HA 0.709 5.260 4.550 0.001 0.000 0.333 97 Y C 0.389 176.265 175.900 -0.040 0.000 1.106 97 Y CA -1.830 56.251 58.100 -0.031 0.000 1.157 97 Y CB 1.185 39.630 38.460 -0.025 0.000 1.277 97 Y HN 0.096 nan 8.280 nan 0.000 0.490 98 N N 1.123 119.916 118.700 0.155 0.000 2.424 98 N HA 0.417 5.157 4.740 0.001 0.000 0.271 98 N C -1.660 173.874 175.510 0.039 0.000 0.985 98 N CA -0.011 53.072 53.050 0.054 0.000 0.921 98 N CB 0.742 39.243 38.487 0.023 0.000 1.149 98 N HN 0.618 nan 8.380 nan 0.000 0.492 99 C N 1.101 120.406 119.300 0.009 0.000 2.913 99 C HA 0.731 5.192 4.460 0.001 0.000 0.322 99 C C -0.088 174.868 174.990 -0.056 0.000 1.292 99 C CA -0.465 58.546 59.018 -0.012 0.000 1.649 99 C CB 1.745 29.480 27.740 -0.008 0.000 2.139 99 C HN 0.684 nan 8.230 nan 0.000 0.475 100 T N 1.411 115.915 114.554 -0.083 0.000 2.912 100 T HA 0.668 5.019 4.350 0.001 0.000 0.299 100 T C -1.144 173.416 174.700 -0.233 0.000 1.052 100 T CA -0.194 61.777 62.100 -0.214 0.000 0.996 100 T CB 1.053 69.732 68.868 -0.315 0.000 1.070 100 T HN 0.480 nan 8.240 nan 0.000 0.465 101 I N 2.622 122.996 120.570 -0.327 0.000 2.499 101 I HA 0.521 4.692 4.170 0.001 0.000 0.288 101 I C -1.268 174.690 176.117 -0.266 0.000 1.048 101 I CA -0.780 60.412 61.300 -0.180 0.000 1.062 101 I CB 1.642 39.592 38.000 -0.083 0.000 1.238 101 I HN 0.507 nan 8.210 nan 0.000 0.426 102 F N 3.908 123.889 119.950 0.051 0.000 2.507 102 F HA 0.764 5.292 4.527 0.001 0.000 0.327 102 F C 0.362 176.209 175.800 0.079 0.000 1.068 102 F CA -0.764 57.279 58.000 0.071 0.000 0.965 102 F CB 1.911 40.967 39.000 0.093 0.000 1.192 102 F HN 0.377 nan 8.300 nan 0.000 0.476 103 A N 2.534 125.534 122.820 0.299 0.000 2.311 103 A HA 0.621 4.942 4.320 0.001 0.000 0.306 103 A C -2.071 175.636 177.584 0.205 0.000 1.189 103 A CA -0.520 51.634 52.037 0.195 0.000 0.791 103 A CB 0.314 19.384 19.000 0.117 0.000 1.172 103 A HN 0.705 nan 8.150 nan 0.000 0.481 104 Y N 1.892 122.218 120.300 0.043 0.000 2.446 104 Y HA 0.688 5.239 4.550 0.001 0.000 0.345 104 Y C 0.262 176.121 175.900 -0.068 0.000 0.984 104 Y CA 0.308 58.385 58.100 -0.038 0.000 1.058 104 Y CB 2.008 40.408 38.460 -0.100 0.000 1.220 104 Y HN 1.378 nan 8.280 nan 0.000 0.455 105 G N 4.145 112.566 108.800 -0.632 0.000 2.352 105 G HA2 0.096 4.057 3.960 0.001 0.000 0.302 105 G HA3 0.096 4.057 3.960 0.001 0.000 0.302 105 G C -1.928 172.769 174.900 -0.338 0.000 1.370 105 G CA -1.119 43.769 45.100 -0.354 0.000 0.918 105 G HN 0.796 nan 8.290 nan 0.000 0.610 106 Q N -0.018 119.663 119.800 -0.198 0.000 2.395 106 Q HA 0.408 4.749 4.340 0.001 0.000 0.271 106 Q C 0.364 176.293 176.000 -0.118 0.000 1.026 106 Q CA 0.229 55.943 55.803 -0.149 0.000 0.900 106 Q CB 0.314 28.994 28.738 -0.097 0.000 1.266 106 Q HN 0.535 nan 8.270 nan 0.000 0.430 107 T N 2.650 117.144 114.554 -0.101 0.000 2.933 107 T HA 0.222 4.573 4.350 0.001 0.000 0.306 107 T C 0.924 175.585 174.700 -0.065 0.000 1.045 107 T CA 1.032 63.088 62.100 -0.074 0.000 1.143 107 T CB 0.167 68.996 68.868 -0.064 0.000 1.003 107 T HN 0.962 nan 8.240 nan 0.000 0.540 108 G N 2.361 111.129 108.800 -0.053 0.000 2.176 108 G HA2 -0.322 3.639 3.960 0.001 0.000 0.253 108 G HA3 -0.322 3.639 3.960 0.001 0.000 0.253 108 G C 0.884 175.746 174.900 -0.063 0.000 0.979 108 G CA 0.673 45.741 45.100 -0.054 0.000 0.641 108 G HN 0.994 nan 8.290 nan 0.000 0.530 109 T N -2.421 112.098 114.554 -0.059 0.000 3.081 109 T HA 0.476 4.827 4.350 0.001 0.000 0.250 109 T C 1.972 176.651 174.700 -0.035 0.000 1.100 109 T CA 1.469 63.533 62.100 -0.060 0.000 1.038 109 T CB 0.670 69.501 68.868 -0.061 0.000 0.962 109 T HN 2.106 nan 8.240 nan 0.000 0.516 110 G N 1.274 110.073 108.800 -0.002 0.000 2.155 110 G HA2 -0.164 3.797 3.960 0.001 0.000 0.130 110 G HA3 -0.164 3.797 3.960 0.001 0.000 0.130 110 G C 0.717 175.688 174.900 0.119 0.000 1.027 110 G CA 0.064 45.210 45.100 0.075 0.000 0.705 110 G HN 0.441 nan 8.290 nan 0.000 0.496 111 K N -0.093 120.345 120.400 0.064 0.000 2.002 111 K HA -0.049 4.271 4.320 0.001 0.000 0.209 111 K C 2.446 179.085 176.600 0.066 0.000 1.048 111 K CA 1.873 58.196 56.287 0.059 0.000 0.930 111 K CB -0.306 32.212 32.500 0.030 0.000 0.714 111 K HN 0.260 nan 8.250 nan 0.000 0.438 112 T N 1.107 115.702 114.554 0.069 0.000 2.904 112 T HA -0.106 4.245 4.350 0.001 0.000 0.267 112 T C 1.452 176.186 174.700 0.057 0.000 1.059 112 T CA 0.837 62.969 62.100 0.052 0.000 1.137 112 T CB -0.268 68.631 68.868 0.052 0.000 0.879 112 T HN 0.174 nan 8.240 nan 0.000 0.467 113 F N 2.153 122.088 119.950 -0.025 0.000 2.134 113 F HA -0.138 4.390 4.527 0.001 0.000 0.299 113 F C 2.356 178.135 175.800 -0.036 0.000 1.097 113 F CA 1.254 59.236 58.000 -0.030 0.000 1.264 113 F CB -0.673 38.310 39.000 -0.029 0.000 1.001 113 F HN 0.043 nan 8.300 nan 0.000 0.479 114 T N 0.321 114.889 114.554 0.022 0.000 2.770 114 T HA -0.175 4.176 4.350 0.001 0.000 0.263 114 T C 1.841 176.466 174.700 -0.124 0.000 1.039 114 T CA 1.632 63.690 62.100 -0.070 0.000 1.142 114 T CB -0.285 68.604 68.868 0.035 0.000 0.868 114 T HN 0.161 nan 8.240 nan 0.000 0.435 115 M N 0.941 120.496 119.600 -0.075 0.000 2.200 115 M HA 0.067 4.548 4.480 0.001 0.000 0.265 115 M C 1.791 177.999 176.300 -0.155 0.000 1.066 115 M CA 1.538 56.784 55.300 -0.090 0.000 1.127 115 M CB -0.204 32.370 32.600 -0.043 0.000 1.379 115 M HN 0.208 nan 8.290 nan 0.000 0.420 116 E N -1.633 118.472 120.200 -0.159 0.000 2.332 116 E HA 0.381 4.732 4.350 0.001 0.000 0.202 116 E C 0.946 177.418 176.600 -0.215 0.000 0.877 116 E CA 0.339 56.630 56.400 -0.183 0.000 0.979 116 E CB 0.368 29.996 29.700 -0.119 0.000 0.969 116 E HN 0.478 nan 8.360 nan 0.000 0.495 117 G N 1.668 110.296 108.800 -0.286 0.000 2.693 117 G HA2 -0.235 3.725 3.960 0.001 0.000 0.226 117 G HA3 -0.235 3.725 3.960 0.001 0.000 0.226 117 G C -0.598 174.172 174.900 -0.216 0.000 1.354 117 G CA -0.098 44.729 45.100 -0.454 0.000 0.873 117 G HN 0.187 nan 8.290 nan 0.000 0.562 118 E N -0.984 119.108 120.200 -0.180 0.000 2.445 118 E HA 0.631 4.982 4.350 0.001 0.000 0.273 118 E C 0.647 177.183 176.600 -0.107 0.000 0.961 118 E CA -1.107 55.258 56.400 -0.058 0.000 0.807 118 E CB 1.729 31.464 29.700 0.057 0.000 1.362 118 E HN 0.491 nan 8.360 nan 0.000 0.453 119 R N 0.205 120.638 120.500 -0.112 0.000 2.250 119 R HA 0.137 4.478 4.340 0.001 0.000 0.194 119 R C -0.265 175.974 176.300 -0.102 0.000 0.927 119 R CA 0.686 56.658 56.100 -0.214 0.000 1.052 119 R CB 0.361 30.495 30.300 -0.276 0.000 1.055 119 R HN 0.761 nan 8.270 nan 0.000 0.537 120 S N 1.020 116.703 115.700 -0.028 0.000 3.177 120 S HA -0.081 4.390 4.470 0.001 0.000 0.853 120 S C -2.660 171.962 174.600 0.036 0.000 1.035 120 S CA -0.849 57.362 58.200 0.019 0.000 1.238 120 S CB -1.155 62.071 63.200 0.043 0.000 0.919 120 S HN 0.081 nan 8.310 nan 0.000 0.291 121 P HA 0.264 nan 4.420 nan 0.000 0.258 121 P C 0.711 178.032 177.300 0.035 0.000 1.187 121 P CA 0.426 63.541 63.100 0.024 0.000 0.767 121 P CB 0.022 31.729 31.700 0.012 0.000 0.770 122 N N 0.963 119.688 118.700 0.042 0.000 1.960 122 N HA -0.046 4.695 4.740 0.001 0.000 0.271 122 N C -0.925 174.577 175.510 -0.013 0.000 1.288 122 N CA -0.137 52.923 53.050 0.017 0.000 0.759 122 N CB 0.415 38.920 38.487 0.030 0.000 1.444 122 N HN 0.234 nan 8.380 nan 0.000 0.574 123 E N 0.893 121.106 120.200 0.021 0.000 7.861 123 E HA -0.115 4.235 4.350 0.001 0.000 0.549 123 E C -1.178 175.413 176.600 -0.014 0.000 1.413 123 E CA 0.385 56.785 56.400 0.000 0.000 2.757 123 E CB -0.565 29.119 29.700 -0.028 0.000 0.918 123 E HN 0.242 nan 8.360 nan 0.000 0.262 124 E N 0.228 120.422 120.200 -0.010 0.000 2.396 124 E HA -0.217 4.133 4.350 0.001 0.000 0.348 124 E C -0.350 176.211 176.600 -0.065 0.000 0.669 124 E CA 1.405 57.798 56.400 -0.010 0.000 1.277 124 E CB -0.480 29.202 29.700 -0.029 0.000 0.570 124 E HN 0.257 nan 8.360 nan 0.000 0.433 125 Y N 1.894 122.148 120.300 -0.076 0.000 2.326 125 Y HA 0.038 4.589 4.550 0.001 0.000 0.337 125 Y C 1.811 177.697 175.900 -0.025 0.000 1.023 125 Y CA -0.079 57.977 58.100 -0.073 0.000 1.143 125 Y CB 1.130 39.513 38.460 -0.128 0.000 1.183 125 Y HN 0.412 nan 8.280 nan 0.000 0.485 126 T N 3.323 117.878 114.554 0.002 0.000 2.465 126 T HA -0.279 4.072 4.350 0.001 0.000 0.186 126 T C 1.184 176.011 174.700 0.211 0.000 1.697 126 T CA 2.023 64.175 62.100 0.086 0.000 1.375 126 T CB -0.214 68.700 68.868 0.077 0.000 0.888 126 T HN 0.925 nan 8.240 nan 0.000 0.367 127 W N 1.707 123.017 121.300 0.017 0.000 2.396 127 W HA 0.222 4.882 4.660 0.001 0.000 0.216 127 W C -0.270 176.222 176.519 -0.045 0.000 0.949 127 W CA -0.228 57.118 57.345 0.003 0.000 1.168 127 W CB 0.392 29.854 29.460 0.003 0.000 0.829 127 W HN 0.433 nan 8.180 nan 0.000 0.663 128 E N 2.748 122.615 120.200 -0.556 0.000 2.392 128 E HA 0.105 4.456 4.350 0.001 0.000 0.259 128 E C -0.324 176.012 176.600 -0.440 0.000 1.108 128 E CA -0.132 55.855 56.400 -0.689 0.000 0.916 128 E CB 1.070 30.610 29.700 -0.265 0.000 0.989 128 E HN -0.083 nan 8.360 nan 0.000 0.432 129 E N 1.660 121.558 120.200 -0.503 0.000 2.344 129 E HA 0.010 4.361 4.350 0.001 0.000 0.270 129 E C -0.204 176.293 176.600 -0.170 0.000 1.021 129 E CA -0.109 56.072 56.400 -0.365 0.000 0.887 129 E CB 0.565 30.017 29.700 -0.414 0.000 0.997 129 E HN 0.432 nan 8.360 nan 0.000 0.429 130 D N 4.660 124.915 120.400 -0.242 0.000 2.458 130 D HA -0.032 4.609 4.640 0.001 0.000 0.243 130 D C -1.404 174.811 176.300 -0.142 0.000 1.146 130 D CA -1.318 52.516 54.000 -0.276 0.000 0.877 130 D CB 1.002 41.339 40.800 -0.772 0.000 1.176 130 D HN 0.112 nan 8.370 nan 0.000 0.461 131 P HA -0.117 nan 4.420 nan 0.000 0.223 131 P C 1.187 178.455 177.300 -0.054 0.000 1.144 131 P CA 0.860 63.943 63.100 -0.029 0.000 0.783 131 P CB 0.288 32.003 31.700 0.026 0.000 0.771 132 L N -1.746 119.424 121.223 -0.087 0.000 2.693 132 L HA 0.312 4.653 4.340 0.001 0.000 0.235 132 L C 1.226 177.942 176.870 -0.257 0.000 1.127 132 L CA -0.526 54.243 54.840 -0.117 0.000 0.914 132 L CB -0.227 41.822 42.059 -0.018 0.000 1.193 132 L HN -0.169 nan 8.230 nan 0.000 0.502 133 A N 0.554 123.236 122.820 -0.229 0.000 2.498 133 A HA 0.477 4.797 4.320 0.001 0.000 0.239 133 A C 0.773 178.191 177.584 -0.276 0.000 1.068 133 A CA 0.528 52.431 52.037 -0.223 0.000 0.766 133 A CB 0.145 19.031 19.000 -0.189 0.000 1.003 133 A HN 0.271 nan 8.150 nan 0.000 0.497 134 G N -0.091 108.545 108.800 -0.274 0.000 2.606 134 G HA2 0.441 4.402 3.960 0.001 0.000 0.262 134 G HA3 0.441 4.402 3.960 0.001 0.000 0.262 134 G C 0.904 175.698 174.900 -0.175 0.000 1.394 134 G CA -0.326 44.612 45.100 -0.270 0.000 1.044 134 G HN 0.616 nan 8.290 nan 0.000 0.553 135 I N -0.214 120.287 120.570 -0.116 0.000 2.179 135 I HA -0.149 4.022 4.170 0.001 0.000 0.242 135 I C 2.683 178.752 176.117 -0.080 0.000 1.088 135 I CA 1.045 62.341 61.300 -0.008 0.000 1.357 135 I CB -0.236 37.754 38.000 -0.016 0.000 1.051 135 I HN 0.351 nan 8.210 nan 0.000 0.409 136 I N 0.618 121.054 120.570 -0.222 0.000 2.163 136 I HA -0.231 3.940 4.170 0.001 0.000 0.243 136 I C -0.384 175.540 176.117 -0.322 0.000 1.085 136 I CA 1.824 62.897 61.300 -0.377 0.000 1.347 136 I CB -1.741 35.839 38.000 -0.699 0.000 1.044 136 I HN 0.173 nan 8.210 nan 0.000 0.408 137 P HA -0.130 nan 4.420 nan 0.000 0.214 137 P C 1.471 178.632 177.300 -0.230 0.000 1.162 137 P CA 1.544 64.425 63.100 -0.365 0.000 0.879 137 P CB -0.071 31.412 31.700 -0.362 0.000 0.786 138 R N -1.214 119.149 120.500 -0.228 0.000 2.115 138 R HA -0.036 4.305 4.340 0.001 0.000 0.230 138 R C 2.176 178.344 176.300 -0.221 0.000 1.111 138 R CA 1.531 57.456 56.100 -0.293 0.000 0.976 138 R CB -1.151 28.722 30.300 -0.711 0.000 0.870 138 R HN 0.214 nan 8.270 nan 0.000 0.445 139 T N 1.392 115.926 114.554 -0.034 0.000 2.737 139 T HA -0.047 4.304 4.350 0.001 0.000 0.265 139 T C 1.708 176.431 174.700 0.038 0.000 1.038 139 T CA 0.723 62.879 62.100 0.094 0.000 1.144 139 T CB -0.027 68.904 68.868 0.104 0.000 0.866 139 T HN 0.037 nan 8.240 nan 0.000 0.434 140 L N 1.117 122.368 121.223 0.046 0.000 2.131 140 L HA -0.097 4.243 4.340 0.001 0.000 0.210 140 L C 2.459 179.488 176.870 0.264 0.000 1.092 140 L CA 1.996 56.938 54.840 0.169 0.000 0.759 140 L CB -1.198 40.945 42.059 0.141 0.000 0.903 140 L HN 0.505 nan 8.230 nan 0.000 0.435 141 H N -0.313 118.782 119.070 0.041 0.000 2.357 141 H HA -0.134 4.422 4.556 0.001 0.000 0.301 141 H C 2.040 177.425 175.328 0.095 0.000 1.082 141 H CA 1.542 57.609 56.048 0.031 0.000 1.342 141 H CB 0.068 29.733 29.762 -0.162 0.000 1.389 141 H HN 0.198 nan 8.280 nan 0.000 0.511 142 Q N 0.233 119.696 119.800 -0.560 0.000 2.172 142 Q HA -0.033 4.308 4.340 0.001 0.000 0.200 142 Q C 2.720 178.621 176.000 -0.166 0.000 0.964 142 Q CA 1.169 56.687 55.803 -0.475 0.000 0.855 142 Q CB 0.005 28.573 28.738 -0.282 0.000 0.918 142 Q HN 0.583 nan 8.270 nan 0.000 0.444 143 I N -0.054 120.463 120.570 -0.089 0.000 2.179 143 I HA -0.282 3.889 4.170 0.001 0.000 0.242 143 I C 1.975 177.929 176.117 -0.271 0.000 1.088 143 I CA 1.285 62.475 61.300 -0.183 0.000 1.357 143 I CB -0.316 37.576 38.000 -0.181 0.000 1.051 143 I HN 0.063 nan 8.210 nan 0.000 0.409 144 F N 0.859 120.788 119.950 -0.036 0.000 2.146 144 F HA -0.221 4.306 4.527 0.001 0.000 0.298 144 F C 2.652 178.491 175.800 0.066 0.000 1.096 144 F CA 1.800 59.853 58.000 0.088 0.000 1.275 144 F CB -0.437 38.697 39.000 0.223 0.000 1.008 144 F HN 0.098 nan 8.300 nan 0.000 0.480 145 E N 0.675 121.030 120.200 0.258 0.000 2.051 145 E HA -0.233 4.118 4.350 0.001 0.000 0.192 145 E C 2.056 178.701 176.600 0.075 0.000 0.991 145 E CA 1.492 58.028 56.400 0.227 0.000 0.799 145 E CB -0.008 29.852 29.700 0.266 0.000 0.748 145 E HN 0.365 nan 8.360 nan 0.000 0.449 146 K N 0.235 120.616 120.400 -0.031 0.000 2.025 146 K HA -0.079 4.242 4.320 0.001 0.000 0.207 146 K C 2.323 178.839 176.600 -0.139 0.000 1.049 146 K CA 1.237 57.480 56.287 -0.073 0.000 0.933 146 K CB -0.131 32.310 32.500 -0.100 0.000 0.714 146 K HN 0.203 nan 8.250 nan 0.000 0.438 147 L N 0.715 121.751 121.223 -0.313 0.000 2.201 147 L HA -0.124 4.217 4.340 0.001 0.000 0.212 147 L C 2.296 179.047 176.870 -0.198 0.000 1.105 147 L CA 0.976 55.532 54.840 -0.472 0.000 0.775 147 L CB -0.611 40.673 42.059 -1.291 0.000 0.913 147 L HN 0.230 nan 8.230 nan 0.000 0.440 148 T N -1.038 113.495 114.554 -0.034 0.000 2.812 148 T HA -0.195 4.156 4.350 0.001 0.000 0.264 148 T C 1.500 176.253 174.700 0.088 0.000 1.042 148 T CA 1.629 63.825 62.100 0.160 0.000 1.140 148 T CB -0.148 68.860 68.868 0.233 0.000 0.870 148 T HN 0.313 nan 8.240 nan 0.000 0.445 149 D N 1.881 122.311 120.400 0.051 0.000 2.218 149 D HA -0.110 4.531 4.640 0.001 0.000 0.204 149 D C 1.778 178.093 176.300 0.024 0.000 0.976 149 D CA 0.875 54.898 54.000 0.038 0.000 0.853 149 D CB -0.140 40.683 40.800 0.037 0.000 0.939 149 D HN 0.414 nan 8.370 nan 0.000 0.481 150 N N -0.661 118.044 118.700 0.008 0.000 2.270 150 N HA 0.072 4.813 4.740 0.001 0.000 0.198 150 N C 1.347 176.869 175.510 0.019 0.000 1.117 150 N CA 0.907 53.960 53.050 0.004 0.000 0.845 150 N CB 0.205 38.681 38.487 -0.018 0.000 0.980 150 N HN 0.201 nan 8.380 nan 0.000 0.486 151 G N -0.116 108.710 108.800 0.044 0.000 2.168 151 G HA2 -0.301 3.659 3.960 0.001 0.000 0.263 151 G HA3 -0.301 3.659 3.960 0.001 0.000 0.263 151 G C 0.148 175.096 174.900 0.081 0.000 0.977 151 G CA 0.744 45.882 45.100 0.063 0.000 0.659 151 G HN 0.480 nan 8.290 nan 0.000 0.533 152 T N 0.299 114.900 114.554 0.078 0.000 2.903 152 T HA 0.356 4.707 4.350 0.001 0.000 0.314 152 T C 0.471 175.305 174.700 0.223 0.000 1.078 152 T CA 0.776 62.936 62.100 0.101 0.000 1.114 152 T CB 1.375 70.260 68.868 0.028 0.000 0.987 152 T HN 0.507 nan 8.240 nan 0.000 0.548 153 E N 2.274 122.577 120.200 0.173 0.000 2.081 153 E HA 0.468 4.819 4.350 0.001 0.000 0.281 153 E C -0.811 175.916 176.600 0.212 0.000 0.986 153 E CA -0.733 55.756 56.400 0.147 0.000 0.796 153 E CB 0.219 29.954 29.700 0.060 0.000 1.085 153 E HN 0.551 nan 8.360 nan 0.000 0.398 154 F N 1.413 121.348 119.950 -0.025 0.000 2.664 154 F HA 0.746 5.274 4.527 0.001 0.000 0.317 154 F C -1.193 174.583 175.800 -0.041 0.000 1.108 154 F CA -1.017 56.959 58.000 -0.040 0.000 0.957 154 F CB 1.413 40.357 39.000 -0.093 0.000 1.365 154 F HN 0.242 nan 8.300 nan 0.000 0.475 155 S N 0.683 116.376 115.700 -0.013 0.000 2.541 155 S HA 0.837 5.307 4.470 0.001 0.000 0.280 155 S C -1.747 172.865 174.600 0.020 0.000 1.112 155 S CA -0.748 57.392 58.200 -0.100 0.000 0.925 155 S CB 1.561 64.755 63.200 -0.009 0.000 1.067 155 S HN 0.798 nan 8.310 nan 0.000 0.479 156 V N 2.663 122.557 119.914 -0.033 0.000 2.531 156 V HA 0.689 4.810 4.120 0.001 0.000 0.301 156 V C -0.546 175.545 176.094 -0.004 0.000 1.034 156 V CA -0.671 61.626 62.300 -0.005 0.000 0.865 156 V CB 1.643 33.459 31.823 -0.012 0.000 0.995 156 V HN 1.078 nan 8.190 nan 0.000 0.424 157 K N 3.984 124.370 120.400 -0.023 0.000 2.464 157 K HA 0.917 5.238 4.320 0.001 0.000 0.253 157 K C -1.138 175.423 176.600 -0.065 0.000 0.933 157 K CA -0.780 55.486 56.287 -0.034 0.000 0.801 157 K CB 2.686 35.167 32.500 -0.033 0.000 1.271 157 K HN 0.522 nan 8.250 nan 0.000 0.430 158 V N -1.592 118.264 119.914 -0.097 0.000 3.126 158 V HA 0.853 4.973 4.120 0.001 0.000 0.314 158 V C -0.805 175.117 176.094 -0.288 0.000 1.138 158 V CA -0.485 61.671 62.300 -0.241 0.000 1.034 158 V CB 1.569 33.203 31.823 -0.314 0.000 1.075 158 V HN 1.111 nan 8.190 nan 0.000 0.442 159 S N 1.516 116.944 115.700 -0.453 0.000 2.550 159 S HA 0.846 5.317 4.470 0.001 0.000 0.270 159 S C -1.473 172.874 174.600 -0.422 0.000 1.145 159 S CA -0.680 57.327 58.200 -0.322 0.000 0.852 159 S CB 1.709 64.791 63.200 -0.197 0.000 1.119 159 S HN 1.895 nan 8.310 nan 0.000 0.465 160 L N 2.289 123.377 121.223 -0.224 0.000 2.491 160 L HA 0.764 5.105 4.340 0.001 0.000 0.267 160 L C -1.758 175.104 176.870 -0.014 0.000 0.971 160 L CA -0.495 54.277 54.840 -0.114 0.000 0.857 160 L CB 1.458 43.501 42.059 -0.027 0.000 1.226 160 L HN 0.961 nan 8.230 nan 0.000 0.408 161 L N 1.552 122.786 121.223 0.019 0.000 2.323 161 L HA 0.859 5.200 4.340 0.001 0.000 0.265 161 L C -0.648 176.291 176.870 0.115 0.000 1.012 161 L CA -0.542 54.334 54.840 0.060 0.000 0.820 161 L CB 1.753 43.828 42.059 0.028 0.000 1.334 161 L HN 0.671 nan 8.230 nan 0.000 0.427 162 E N 1.289 121.592 120.200 0.172 0.000 2.266 162 E HA 0.635 4.985 4.350 0.001 0.000 0.268 162 E C -1.601 175.174 176.600 0.292 0.000 0.879 162 E CA -0.750 55.779 56.400 0.216 0.000 0.762 162 E CB 1.970 31.784 29.700 0.190 0.000 1.199 162 E HN 0.761 nan 8.360 nan 0.000 0.422 163 I N 4.789 125.525 120.570 0.275 0.000 2.354 163 I HA 0.286 4.457 4.170 0.001 0.000 0.286 163 I C -1.233 175.049 176.117 0.276 0.000 1.007 163 I CA -0.853 60.616 61.300 0.281 0.000 1.167 163 I CB 0.835 39.002 38.000 0.279 0.000 1.320 163 I HN 0.511 nan 8.210 nan 0.000 0.458 164 Y N 6.834 127.272 120.300 0.230 0.000 2.373 164 Y HA 0.322 4.873 4.550 0.001 0.000 0.336 164 Y C 0.738 176.739 175.900 0.168 0.000 0.979 164 Y CA -0.710 57.467 58.100 0.129 0.000 1.080 164 Y CB 1.147 39.629 38.460 0.038 0.000 1.190 164 Y HN 0.608 nan 8.280 nan 0.000 0.446 165 N N 4.535 122.927 118.700 -0.512 0.000 2.708 165 N HA -0.283 4.458 4.740 0.001 0.000 0.249 165 N C 0.140 175.629 175.510 -0.034 0.000 1.097 165 N CA 1.802 54.667 53.050 -0.308 0.000 0.710 165 N CB -0.585 37.761 38.487 -0.235 0.000 1.032 165 N HN 1.052 nan 8.380 nan 0.000 0.551 166 E N -1.500 118.707 120.200 0.012 0.000 3.181 166 E HA -0.245 4.106 4.350 0.001 0.000 0.293 166 E C -1.146 175.484 176.600 0.050 0.000 0.936 166 E CA 1.255 57.685 56.400 0.050 0.000 0.975 166 E CB -0.855 28.861 29.700 0.028 0.000 1.496 166 E HN 0.632 nan 8.360 nan 0.000 0.429 167 E N 0.128 120.386 120.200 0.097 0.000 2.199 167 E HA 0.394 4.745 4.350 0.001 0.000 0.269 167 E C -1.038 175.444 176.600 -0.196 0.000 0.899 167 E CA -0.947 55.410 56.400 -0.073 0.000 0.772 167 E CB 1.307 30.955 29.700 -0.086 0.000 1.155 167 E HN -0.039 nan 8.360 nan 0.000 0.408 168 L N 3.416 124.436 121.223 -0.338 0.000 2.281 168 L HA 0.337 4.678 4.340 0.001 0.000 0.285 168 L C -0.940 175.627 176.870 -0.504 0.000 1.074 168 L CA 0.326 55.014 54.840 -0.253 0.000 0.817 168 L CB -0.329 41.637 42.059 -0.155 0.000 1.168 168 L HN 0.450 nan 8.230 nan 0.000 0.434 169 F N 1.480 121.445 119.950 0.025 0.000 2.493 169 F HA 0.307 4.835 4.527 0.001 0.000 0.329 169 F C 0.482 176.282 175.800 0.000 0.000 1.126 169 F CA -1.051 56.954 58.000 0.008 0.000 0.937 169 F CB 1.417 40.419 39.000 0.003 0.000 1.146 169 F HN 0.376 nan 8.300 nan 0.000 0.442 170 D N 3.738 124.215 120.400 0.128 0.000 2.343 170 D HA 0.161 4.802 4.640 0.001 0.000 0.255 170 D C 0.444 176.793 176.300 0.081 0.000 1.187 170 D CA 0.199 54.239 54.000 0.067 0.000 0.875 170 D CB 1.149 41.964 40.800 0.025 0.000 1.136 170 D HN 0.615 nan 8.370 nan 0.000 0.469 171 L N 3.548 124.808 121.223 0.061 0.000 2.607 171 L HA 0.054 4.395 4.340 0.001 0.000 0.228 171 L C 1.247 178.138 176.870 0.035 0.000 1.123 171 L CA -0.021 54.851 54.840 0.053 0.000 0.890 171 L CB 0.315 42.411 42.059 0.062 0.000 1.103 171 L HN 0.331 nan 8.230 nan 0.000 0.468 172 L N -1.339 119.896 121.223 0.020 0.000 2.781 172 L HA 0.190 4.531 4.340 0.001 0.000 0.245 172 L C 0.899 177.777 176.870 0.013 0.000 1.118 172 L CA 0.284 55.132 54.840 0.013 0.000 0.918 172 L CB -0.022 42.031 42.059 -0.010 0.000 1.246 172 L HN 0.112 nan 8.230 nan 0.000 0.526 173 N N 1.314 120.022 118.700 0.014 0.000 2.429 173 N HA -0.011 4.730 4.740 0.001 0.000 0.271 173 N C -1.799 173.721 175.510 0.018 0.000 1.272 173 N CA -0.814 52.244 53.050 0.014 0.000 0.921 173 N CB 1.391 39.886 38.487 0.015 0.000 1.128 173 N HN -0.011 nan 8.380 nan 0.000 0.481 174 P HA -0.159 nan 4.420 nan 0.000 0.205 174 P C 0.564 177.873 177.300 0.015 0.000 1.164 174 P CA 1.542 64.652 63.100 0.017 0.000 0.938 174 P CB -0.032 31.678 31.700 0.017 0.000 0.777 175 S N -2.011 113.697 115.700 0.014 0.000 2.484 175 S HA 0.236 4.707 4.470 0.001 0.000 0.256 175 S C 1.358 175.967 174.600 0.015 0.000 1.223 175 S CA 0.301 58.509 58.200 0.013 0.000 1.002 175 S CB -0.255 62.952 63.200 0.011 0.000 1.043 175 S HN 0.441 nan 8.310 nan 0.000 0.517 176 S N -0.090 115.619 115.700 0.015 0.000 2.194 176 S HA -0.275 4.196 4.470 0.001 0.000 0.225 176 S C 0.076 174.690 174.600 0.023 0.000 1.176 176 S CA 1.544 59.754 58.200 0.017 0.000 1.694 176 S CB -2.546 60.664 63.200 0.017 0.000 2.249 176 S HN 1.065 nan 8.310 nan 0.000 0.601 177 D N 0.916 121.330 120.400 0.024 0.000 2.703 177 D HA 0.250 4.891 4.640 0.001 0.000 0.225 177 D C 0.830 177.144 176.300 0.024 0.000 1.119 177 D CA 1.548 55.564 54.000 0.027 0.000 0.845 177 D CB 0.881 41.692 40.800 0.018 0.000 1.182 177 D HN 0.573 nan 8.370 nan 0.000 0.493 178 V N 2.205 122.138 119.914 0.031 0.000 6.539 178 V HA -0.103 4.018 4.120 0.001 0.000 0.081 178 V C 1.041 177.159 176.094 0.040 0.000 0.969 178 V CA 0.651 62.965 62.300 0.023 0.000 0.521 178 V CB -0.781 31.056 31.823 0.024 0.000 0.712 178 V HN 0.630 nan 8.190 nan 0.000 0.739 179 S N -1.104 114.648 115.700 0.087 0.000 4.476 179 S HA 0.096 4.566 4.470 0.001 0.000 0.193 179 S C 0.036 174.769 174.600 0.222 0.000 1.131 179 S CA 0.230 58.528 58.200 0.164 0.000 1.198 179 S CB 0.206 63.472 63.200 0.110 0.000 1.566 179 S HN 0.925 nan 8.310 nan 0.000 0.507 180 E N 3.673 123.937 120.200 0.106 0.000 3.715 180 E HA -0.206 4.145 4.350 0.001 0.000 0.296 180 E C 0.082 176.665 176.600 -0.028 0.000 0.773 180 E CA 0.480 56.904 56.400 0.041 0.000 1.017 180 E CB 0.332 30.044 29.700 0.021 0.000 0.914 180 E HN 0.164 nan 8.360 nan 0.000 0.552 181 R N 3.074 123.493 120.500 -0.136 0.000 2.747 181 R HA 0.325 4.666 4.340 0.001 0.000 0.278 181 R C -0.050 176.122 176.300 -0.214 0.000 1.153 181 R CA -0.285 55.606 56.100 -0.350 0.000 1.206 181 R CB 0.372 30.471 30.300 -0.335 0.000 1.161 181 R HN 0.668 nan 8.270 nan 0.000 0.589 182 L N 1.328 122.406 121.223 -0.242 0.000 2.334 182 L HA 0.380 4.721 4.340 0.001 0.000 0.273 182 L C 0.229 176.996 176.870 -0.170 0.000 1.013 182 L CA -0.589 54.152 54.840 -0.165 0.000 0.816 182 L CB 1.827 43.794 42.059 -0.153 0.000 1.278 182 L HN 0.536 nan 8.230 nan 0.000 0.431 183 Q N 3.082 122.782 119.800 -0.167 0.000 2.243 183 Q HA 0.516 4.857 4.340 0.001 0.000 0.252 183 Q C -1.015 174.730 176.000 -0.425 0.000 0.909 183 Q CA -0.427 55.254 55.803 -0.204 0.000 0.922 183 Q CB 1.732 30.418 28.738 -0.086 0.000 1.215 183 Q HN 0.573 nan 8.270 nan 0.000 0.427 184 M N 5.197 124.570 119.600 -0.379 0.000 2.259 184 M HA 0.523 5.004 4.480 0.001 0.000 0.304 184 M C -2.002 174.113 176.300 -0.307 0.000 1.019 184 M CA -0.730 54.305 55.300 -0.442 0.000 0.922 184 M CB 1.004 33.478 32.600 -0.210 0.000 1.600 184 M HN 0.623 nan 8.290 nan 0.000 0.433 185 F N 1.016 120.958 119.950 -0.013 0.000 2.641 185 F HA 0.534 5.062 4.527 0.001 0.000 0.308 185 F C -1.080 174.714 175.800 -0.009 0.000 1.105 185 F CA -1.651 56.343 58.000 -0.009 0.000 0.964 185 F CB 0.365 39.360 39.000 -0.008 0.000 1.294 185 F HN 0.406 nan 8.300 nan 0.000 0.442 186 D N 3.062 123.617 120.400 0.259 0.000 2.434 186 D HA 0.049 4.690 4.640 0.001 0.000 0.252 186 D C -0.340 176.063 176.300 0.172 0.000 1.185 186 D CA 0.710 54.803 54.000 0.156 0.000 0.886 186 D CB 0.729 41.582 40.800 0.088 0.000 1.148 186 D HN 0.686 nan 8.370 nan 0.000 0.483 187 D N 2.069 122.560 120.400 0.151 0.000 2.210 187 D HA 0.261 4.902 4.640 0.001 0.000 0.249 187 D C -2.601 173.729 176.300 0.050 0.000 1.062 187 D CA -1.735 52.335 54.000 0.117 0.000 0.891 187 D CB 1.073 41.954 40.800 0.135 0.000 1.186 187 D HN -0.059 nan 8.370 nan 0.000 0.432 188 P HA 0.205 nan 4.420 nan 0.000 0.262 188 P C -0.237 177.071 177.300 0.015 0.000 1.199 188 P CA 0.366 63.471 63.100 0.008 0.000 0.763 188 P CB 0.350 32.045 31.700 -0.008 0.000 0.790 189 R N 2.907 123.415 120.500 0.013 0.000 3.357 189 R HA 0.124 4.465 4.340 0.001 0.000 0.278 189 R C -1.497 174.810 176.300 0.011 0.000 0.931 189 R CA -0.659 55.449 56.100 0.012 0.000 0.810 189 R CB -0.249 30.060 30.300 0.016 0.000 1.402 189 R HN 0.266 nan 8.270 nan 0.000 0.524 190 N N 0.870 119.575 118.700 0.009 0.000 2.441 190 N HA 0.200 4.940 4.740 0.001 0.000 0.251 190 N C -0.422 175.092 175.510 0.006 0.000 1.242 190 N CA 1.068 54.123 53.050 0.009 0.000 0.898 190 N CB 0.846 39.339 38.487 0.009 0.000 1.100 190 N HN 0.723 nan 8.380 nan 0.000 0.443 191 K N 1.992 122.396 120.400 0.007 0.000 2.191 191 K HA 0.011 4.332 4.320 0.001 0.000 0.244 191 K C 1.108 177.696 176.600 -0.019 0.000 1.083 191 K CA 1.535 57.823 56.287 0.001 0.000 0.800 191 K CB -0.302 32.205 32.500 0.011 0.000 1.088 191 K HN 0.916 nan 8.250 nan 0.000 0.525 192 R N -2.683 117.791 120.500 -0.045 0.000 2.096 192 R HA -0.144 4.197 4.340 0.001 0.000 0.161 192 R C 1.308 177.544 176.300 -0.107 0.000 0.862 192 R CA 1.394 57.431 56.100 -0.106 0.000 1.853 192 R CB -2.077 28.169 30.300 -0.091 0.000 0.810 192 R HN 1.125 nan 8.270 nan 0.000 0.653 193 G N 0.891 109.657 108.800 -0.057 0.000 2.580 193 G HA2 0.561 4.522 3.960 0.001 0.000 0.278 193 G HA3 0.561 4.522 3.960 0.001 0.000 0.278 193 G C -0.124 174.762 174.900 -0.024 0.000 1.212 193 G CA 0.174 45.247 45.100 -0.045 0.000 0.939 193 G HN 0.504 nan 8.290 nan 0.000 0.513 194 V N -2.418 117.483 119.914 -0.021 0.000 3.147 194 V HA 0.725 4.846 4.120 0.001 0.000 0.306 194 V C -0.810 175.269 176.094 -0.024 0.000 1.209 194 V CA -1.208 61.087 62.300 -0.008 0.000 1.023 194 V CB 1.834 33.638 31.823 -0.032 0.000 1.059 194 V HN 0.656 nan 8.190 nan 0.000 0.435 195 I N 2.754 123.302 120.570 -0.036 0.000 2.389 195 I HA 0.498 4.669 4.170 0.001 0.000 0.288 195 I C -0.743 175.186 176.117 -0.314 0.000 0.999 195 I CA -0.527 60.717 61.300 -0.092 0.000 1.129 195 I CB 1.949 39.988 38.000 0.066 0.000 1.288 195 I HN 0.553 nan 8.210 nan 0.000 0.444 196 I N 7.498 127.930 120.570 -0.229 0.000 2.361 196 I HA 0.164 4.335 4.170 0.001 0.000 0.282 196 I C 0.323 176.313 176.117 -0.211 0.000 1.075 196 I CA -0.759 60.383 61.300 -0.265 0.000 1.205 196 I CB 0.349 38.250 38.000 -0.165 0.000 1.406 196 I HN 0.540 nan 8.210 nan 0.000 0.481 197 K N 4.220 124.455 120.400 -0.275 0.000 2.436 197 K HA 0.391 4.712 4.320 0.001 0.000 0.275 197 K C 1.020 177.571 176.600 -0.082 0.000 0.999 197 K CA 0.337 56.553 56.287 -0.118 0.000 0.980 197 K CB 0.613 33.092 32.500 -0.035 0.000 0.919 197 K HN 0.745 nan 8.250 nan 0.000 0.484 198 G N 1.426 110.202 108.800 -0.040 0.000 2.284 198 G HA2 -0.292 3.669 3.960 0.001 0.000 0.247 198 G HA3 -0.292 3.669 3.960 0.001 0.000 0.247 198 G C -0.043 174.836 174.900 -0.036 0.000 1.012 198 G CA 0.101 45.183 45.100 -0.030 0.000 0.618 198 G HN 0.624 nan 8.290 nan 0.000 0.521 199 L N 2.073 123.264 121.223 -0.054 0.000 2.700 199 L HA 0.495 4.836 4.340 0.001 0.000 0.276 199 L C 0.726 177.572 176.870 -0.041 0.000 1.200 199 L CA 0.136 54.944 54.840 -0.052 0.000 0.951 199 L CB 0.240 42.258 42.059 -0.068 0.000 1.226 199 L HN 0.413 nan 8.230 nan 0.000 0.489 200 E N 4.222 124.402 120.200 -0.034 0.000 2.392 200 E HA 0.109 4.460 4.350 0.001 0.000 0.264 200 E C -0.769 175.804 176.600 -0.045 0.000 1.024 200 E CA 0.537 56.920 56.400 -0.028 0.000 0.903 200 E CB 0.438 30.127 29.700 -0.018 0.000 0.963 200 E HN 0.622 nan 8.360 nan 0.000 0.432 201 E N 4.142 124.321 120.200 -0.035 0.000 2.402 201 E HA 0.204 4.555 4.350 0.001 0.000 0.244 201 E C -0.704 175.879 176.600 -0.029 0.000 0.945 201 E CA -0.583 55.789 56.400 -0.047 0.000 0.774 201 E CB 0.729 30.407 29.700 -0.037 0.000 1.296 201 E HN 0.416 nan 8.360 nan 0.000 0.414 202 I N 2.494 123.044 120.570 -0.033 0.000 2.471 202 I HA 0.069 4.240 4.170 0.001 0.000 0.286 202 I C 0.752 176.865 176.117 -0.005 0.000 1.079 202 I CA 0.021 61.321 61.300 -0.000 0.000 1.398 202 I CB 0.589 38.597 38.000 0.015 0.000 1.403 202 I HN 0.307 nan 8.210 nan 0.000 0.530 203 T N 6.544 121.093 114.554 -0.008 0.000 2.779 203 T HA 0.288 4.639 4.350 0.001 0.000 0.296 203 T C 0.330 174.936 174.700 -0.157 0.000 0.938 203 T CA -0.307 61.727 62.100 -0.110 0.000 1.119 203 T CB 0.769 69.520 68.868 -0.195 0.000 0.891 203 T HN 0.271 nan 8.240 nan 0.000 0.526 204 V N 5.069 124.940 119.914 -0.071 0.000 2.407 204 V HA 0.215 4.336 4.120 0.001 0.000 0.278 204 V C 0.428 176.565 176.094 0.072 0.000 1.037 204 V CA -0.418 61.943 62.300 0.101 0.000 0.900 204 V CB 0.946 32.941 31.823 0.288 0.000 0.983 204 V HN 0.930 nan 8.190 nan 0.000 0.459 205 H N 2.539 121.706 119.070 0.163 0.000 2.553 205 H HA 0.186 4.742 4.556 0.001 0.000 0.276 205 H C 0.652 176.015 175.328 0.058 0.000 0.979 205 H CA 0.490 56.623 56.048 0.142 0.000 1.268 205 H CB 0.190 29.985 29.762 0.055 0.000 1.450 205 H HN 0.789 nan 8.280 nan 0.000 0.527 206 N N -0.733 117.897 118.700 -0.118 0.000 2.329 206 N HA 0.137 4.877 4.740 0.001 0.000 0.282 206 N C 0.373 175.345 175.510 -0.896 0.000 1.198 206 N CA -0.889 51.849 53.050 -0.520 0.000 0.790 206 N CB 1.784 40.178 38.487 -0.155 0.000 1.579 206 N HN -0.127 nan 8.380 nan 0.000 0.475 207 K N -0.282 119.498 120.400 -1.034 0.000 2.160 207 K HA -0.159 4.162 4.320 0.001 0.000 0.206 207 K C 0.475 176.962 176.600 -0.189 0.000 1.047 207 K CA 1.716 57.671 56.287 -0.552 0.000 0.930 207 K CB -0.378 32.072 32.500 -0.083 0.000 0.720 207 K HN 0.572 nan 8.250 nan 0.000 0.450 208 D N 1.053 121.397 120.400 -0.093 0.000 2.144 208 D HA -0.152 4.489 4.640 0.001 0.000 0.200 208 D C 1.685 178.010 176.300 0.042 0.000 0.978 208 D CA 1.021 55.045 54.000 0.041 0.000 0.833 208 D CB -0.127 40.718 40.800 0.074 0.000 0.961 208 D HN 0.525 nan 8.370 nan 0.000 0.470 209 E N 0.791 120.985 120.200 -0.009 0.000 2.394 209 E HA -0.167 4.184 4.350 0.001 0.000 0.202 209 E C 1.907 178.533 176.600 0.044 0.000 1.029 209 E CA 0.194 56.616 56.400 0.037 0.000 0.855 209 E CB 0.096 29.830 29.700 0.057 0.000 0.770 209 E HN -0.002 nan 8.360 nan 0.000 0.527 210 V N -0.207 119.693 119.914 -0.024 0.000 2.667 210 V HA -0.214 3.907 4.120 0.001 0.000 0.252 210 V C 1.267 177.291 176.094 -0.116 0.000 1.065 210 V CA 1.535 63.793 62.300 -0.071 0.000 1.083 210 V CB -0.361 31.345 31.823 -0.195 0.000 0.692 210 V HN 0.383 nan 8.190 nan 0.000 0.468 211 Y N 1.118 121.421 120.300 0.004 0.000 2.314 211 Y HA -0.153 4.398 4.550 0.001 0.000 0.293 211 Y C 2.636 178.541 175.900 0.009 0.000 1.129 211 Y CA 1.725 59.817 58.100 -0.013 0.000 1.201 211 Y CB -0.440 37.996 38.460 -0.040 0.000 0.999 211 Y HN 0.556 nan 8.280 nan 0.000 0.541 212 Q N -0.310 119.589 119.800 0.165 0.000 2.137 212 Q HA -0.080 4.261 4.340 0.001 0.000 0.198 212 Q C 1.903 177.961 176.000 0.096 0.000 0.960 212 Q CA 1.723 57.592 55.803 0.111 0.000 0.847 212 Q CB -0.671 28.118 28.738 0.085 0.000 0.915 212 Q HN 0.432 nan 8.270 nan 0.000 0.448 213 I N 1.043 121.673 120.570 0.100 0.000 2.127 213 I HA -0.286 3.885 4.170 0.001 0.000 0.241 213 I C 2.402 178.590 176.117 0.118 0.000 1.075 213 I CA 1.215 62.578 61.300 0.105 0.000 1.334 213 I CB -0.322 37.753 38.000 0.126 0.000 1.040 213 I HN 0.231 nan 8.210 nan 0.000 0.405 214 L N 0.396 121.694 121.223 0.124 0.000 2.042 214 L HA -0.255 4.086 4.340 0.001 0.000 0.210 214 L C 2.605 179.533 176.870 0.095 0.000 1.076 214 L CA 1.564 56.474 54.840 0.117 0.000 0.749 214 L CB -0.593 41.505 42.059 0.065 0.000 0.893 214 L HN 0.306 nan 8.230 nan 0.000 0.432 215 E N 0.118 120.373 120.200 0.091 0.000 2.023 215 E HA -0.280 4.071 4.350 0.001 0.000 0.196 215 E C 2.187 178.821 176.600 0.057 0.000 1.003 215 E CA 1.473 57.915 56.400 0.069 0.000 0.809 215 E CB -0.107 29.632 29.700 0.064 0.000 0.755 215 E HN 0.417 nan 8.360 nan 0.000 0.449 216 K N 0.004 120.439 120.400 0.058 0.000 2.127 216 K HA -0.179 4.141 4.320 0.001 0.000 0.208 216 K C 2.215 178.843 176.600 0.047 0.000 1.047 216 K CA 1.259 57.574 56.287 0.047 0.000 0.927 216 K CB -0.374 32.154 32.500 0.047 0.000 0.716 216 K HN 0.203 nan 8.250 nan 0.000 0.450 217 G N 0.949 109.787 108.800 0.064 0.000 2.404 217 G HA2 -0.246 3.715 3.960 0.001 0.000 0.215 217 G HA3 -0.246 3.715 3.960 0.001 0.000 0.215 217 G C 1.632 176.564 174.900 0.053 0.000 1.174 217 G CA 0.906 46.046 45.100 0.066 0.000 0.780 217 G HN 0.366 nan 8.290 nan 0.000 0.537 218 A N 1.285 124.137 122.820 0.054 0.000 1.883 218 A HA 0.191 4.512 4.320 0.001 0.000 0.217 218 A C 2.839 180.437 177.584 0.024 0.000 1.186 218 A CA 2.483 54.544 52.037 0.040 0.000 0.624 218 A CB -0.918 18.107 19.000 0.041 0.000 0.822 218 A HN 0.846 nan 8.150 nan 0.000 0.444 219 A N -0.367 122.467 122.820 0.024 0.000 1.883 219 A HA -0.213 4.108 4.320 0.001 0.000 0.217 219 A C 2.159 179.744 177.584 0.002 0.000 1.186 219 A CA 2.150 54.195 52.037 0.013 0.000 0.624 219 A CB -0.485 18.525 19.000 0.015 0.000 0.822 219 A HN 0.560 nan 8.150 nan 0.000 0.444 220 K N -0.651 119.753 120.400 0.005 0.000 2.097 220 K HA -0.134 4.187 4.320 0.001 0.000 0.205 220 K C 2.339 178.921 176.600 -0.030 0.000 1.050 220 K CA 1.220 57.502 56.287 -0.007 0.000 0.938 220 K CB -0.182 32.322 32.500 0.008 0.000 0.718 220 K HN 0.440 nan 8.250 nan 0.000 0.442 221 R N 0.030 120.520 120.500 -0.017 0.000 2.083 221 R HA -0.135 4.206 4.340 0.001 0.000 0.237 221 R C 1.814 178.079 176.300 -0.058 0.000 1.137 221 R CA 2.184 58.264 56.100 -0.035 0.000 0.951 221 R CB -0.403 29.898 30.300 0.002 0.000 0.851 221 R HN 0.199 nan 8.270 nan 0.000 0.434 222 T N -0.075 114.461 114.554 -0.030 0.000 2.788 222 T HA -0.100 4.251 4.350 0.001 0.000 0.268 222 T C 1.668 176.335 174.700 -0.055 0.000 1.044 222 T CA 1.857 63.942 62.100 -0.025 0.000 1.139 222 T CB -0.263 68.602 68.868 -0.005 0.000 0.867 222 T HN 0.410 nan 8.240 nan 0.000 0.454 223 T N 1.918 116.435 114.554 -0.062 0.000 2.788 223 T HA 0.010 4.361 4.350 0.001 0.000 0.268 223 T C 2.380 176.998 174.700 -0.135 0.000 1.044 223 T CA 1.084 63.139 62.100 -0.076 0.000 1.139 223 T CB -0.437 68.397 68.868 -0.057 0.000 0.867 223 T HN 0.429 nan 8.240 nan 0.000 0.454 224 A N 1.140 123.851 122.820 -0.182 0.000 1.969 224 A HA 0.314 4.635 4.320 0.001 0.000 0.218 224 A C 2.558 179.904 177.584 -0.398 0.000 1.169 224 A CA 1.507 53.356 52.037 -0.313 0.000 0.635 224 A CB -0.810 17.959 19.000 -0.384 0.000 0.810 224 A HN 0.495 nan 8.150 nan 0.000 0.445 225 A N -0.198 122.436 122.820 -0.310 0.000 1.897 225 A HA -0.025 4.296 4.320 0.001 0.000 0.215 225 A C 2.433 179.805 177.584 -0.354 0.000 1.181 225 A CA 2.240 54.045 52.037 -0.386 0.000 0.620 225 A CB -1.177 17.765 19.000 -0.096 0.000 0.821 225 A HN 0.661 nan 8.150 nan 0.000 0.443 226 T N -2.412 112.045 114.554 -0.162 0.000 2.812 226 T HA 0.031 4.382 4.350 0.001 0.000 0.264 226 T C 0.986 175.610 174.700 -0.128 0.000 1.042 226 T CA 0.985 63.032 62.100 -0.090 0.000 1.140 226 T CB -0.195 68.651 68.868 -0.037 0.000 0.870 226 T HN 0.081 nan 8.240 nan 0.000 0.445 227 L N 0.425 121.556 121.223 -0.154 0.000 2.912 227 L HA 0.584 4.925 4.340 0.001 0.000 0.240 227 L C 0.841 177.600 176.870 -0.184 0.000 1.262 227 L CA 0.446 55.204 54.840 -0.136 0.000 1.058 227 L CB -0.600 41.399 42.059 -0.099 0.000 1.383 227 L HN 0.509 nan 8.230 nan 0.000 0.512 228 M N -1.040 118.397 119.600 -0.272 0.000 3.592 228 M HA 0.059 4.539 4.480 0.001 0.000 0.539 228 M C -0.391 175.635 176.300 -0.455 0.000 1.597 228 M CA 0.138 55.248 55.300 -0.316 0.000 0.862 228 M CB 0.183 32.555 32.600 -0.380 0.000 2.096 228 M HN 0.155 nan 8.290 nan 0.000 0.727 229 N N 0.947 119.312 118.700 -0.558 0.000 2.714 229 N HA -0.168 4.573 4.740 0.001 0.000 0.250 229 N C -0.047 174.821 175.510 -1.070 0.000 1.117 229 N CA 0.984 53.505 53.050 -0.881 0.000 0.719 229 N CB -0.836 37.397 38.487 -0.423 0.000 1.081 229 N HN 0.551 nan 8.380 nan 0.000 0.557 230 A N 0.063 122.207 122.820 -1.126 0.000 3.118 230 A HA 0.276 4.597 4.320 0.001 0.000 0.256 230 A C -0.224 176.979 177.584 -0.636 0.000 1.667 230 A CA -0.312 50.871 52.037 -1.422 0.000 1.338 230 A CB -0.529 17.651 19.000 -1.367 0.000 1.127 230 A HN 0.283 nan 8.150 nan 0.000 0.634 231 Y N 0.554 120.742 120.300 -0.187 0.000 2.702 231 Y HA 0.011 4.562 4.550 0.001 0.000 0.336 231 Y C 2.040 177.929 175.900 -0.017 0.000 1.235 231 Y CA 0.432 58.490 58.100 -0.069 0.000 1.492 231 Y CB 0.337 38.787 38.460 -0.017 0.000 1.308 231 Y HN 0.649 nan 8.280 nan 0.000 0.589 232 S N -0.026 115.760 115.700 0.142 0.000 2.382 232 S HA -0.238 4.232 4.470 0.001 0.000 0.228 232 S C 1.988 176.636 174.600 0.081 0.000 1.027 232 S CA 1.182 59.434 58.200 0.087 0.000 0.991 232 S CB -0.947 62.291 63.200 0.063 0.000 0.823 232 S HN 0.746 nan 8.310 nan 0.000 0.469 233 S N 1.465 117.214 115.700 0.082 0.000 2.469 233 S HA 0.050 4.521 4.470 0.001 0.000 0.238 233 S C 1.432 176.052 174.600 0.034 0.000 0.998 233 S CA 0.302 58.523 58.200 0.036 0.000 0.957 233 S CB -0.339 62.864 63.200 0.005 0.000 0.764 233 S HN 0.419 nan 8.310 nan 0.000 0.514 234 R N 1.510 122.066 120.500 0.094 0.000 2.546 234 R HA 0.375 4.715 4.340 0.001 0.000 0.320 234 R C 0.029 176.334 176.300 0.007 0.000 1.021 234 R CA 0.228 56.365 56.100 0.063 0.000 1.088 234 R CB -0.004 30.399 30.300 0.172 0.000 1.278 234 R HN 0.635 nan 8.270 nan 0.000 0.557 235 S N -0.756 114.936 115.700 -0.014 0.000 2.618 235 S HA 0.499 4.970 4.470 0.001 0.000 0.277 235 S C -0.781 173.750 174.600 -0.116 0.000 1.138 235 S CA -0.907 57.245 58.200 -0.081 0.000 0.844 235 S CB 1.993 65.284 63.200 0.151 0.000 1.127 235 S HN 0.158 nan 8.310 nan 0.000 0.474 236 H N 1.050 120.196 119.070 0.127 0.000 2.517 236 H HA 0.601 5.158 4.556 0.001 0.000 0.317 236 H C -0.416 174.988 175.328 0.127 0.000 1.080 236 H CA -0.329 55.792 56.048 0.121 0.000 1.301 236 H CB 1.506 31.344 29.762 0.127 0.000 1.425 236 H HN 0.640 nan 8.280 nan 0.000 0.471 237 S N 3.219 119.060 115.700 0.234 0.000 2.438 237 S HA 0.345 4.816 4.470 0.001 0.000 0.316 237 S C -0.468 174.232 174.600 0.166 0.000 1.084 237 S CA -0.743 57.563 58.200 0.178 0.000 1.107 237 S CB 0.006 63.293 63.200 0.145 0.000 0.981 237 S HN 0.341 nan 8.310 nan 0.000 0.466 238 V N 6.880 126.880 119.914 0.143 0.000 2.311 238 V HA 0.433 4.554 4.120 0.001 0.000 0.275 238 V C -0.539 175.619 176.094 0.108 0.000 1.022 238 V CA -0.692 61.672 62.300 0.107 0.000 0.830 238 V CB 0.205 32.067 31.823 0.065 0.000 1.012 238 V HN 0.850 nan 8.190 nan 0.000 0.452 239 F N 4.167 124.111 119.950 -0.010 0.000 2.385 239 F HA 0.651 5.179 4.527 0.001 0.000 0.360 239 F C 0.440 176.219 175.800 -0.036 0.000 1.122 239 F CA 0.077 58.067 58.000 -0.017 0.000 1.090 239 F CB 1.307 40.297 39.000 -0.018 0.000 1.150 239 F HN 0.415 nan 8.300 nan 0.000 0.472 240 S N 4.965 120.534 115.700 -0.218 0.000 2.500 240 S HA 0.632 5.103 4.470 0.001 0.000 0.301 240 S C -1.202 173.295 174.600 -0.172 0.000 1.092 240 S CA -0.756 57.383 58.200 -0.103 0.000 1.030 240 S CB 1.898 65.033 63.200 -0.109 0.000 1.031 240 S HN 0.576 nan 8.310 nan 0.000 0.483 241 V N 3.740 123.643 119.914 -0.019 0.000 2.444 241 V HA 0.676 4.797 4.120 0.001 0.000 0.294 241 V C -0.747 175.313 176.094 -0.057 0.000 1.022 241 V CA -0.015 62.279 62.300 -0.012 0.000 0.850 241 V CB 1.560 33.455 31.823 0.119 0.000 0.992 241 V HN 0.907 nan 8.190 nan 0.000 0.426 242 T N 8.366 122.859 114.554 -0.102 0.000 2.823 242 T HA 0.651 5.002 4.350 0.001 0.000 0.279 242 T C -0.388 174.185 174.700 -0.211 0.000 0.998 242 T CA -0.133 61.866 62.100 -0.168 0.000 0.994 242 T CB 1.149 69.891 68.868 -0.209 0.000 0.960 242 T HN 0.576 nan 8.240 nan 0.000 0.448 243 I N 3.326 123.753 120.570 -0.237 0.000 2.418 243 I HA 0.306 4.476 4.170 0.001 0.000 0.287 243 I C -0.256 175.724 176.117 -0.228 0.000 1.008 243 I CA -0.956 60.232 61.300 -0.187 0.000 1.104 243 I CB 1.214 39.142 38.000 -0.120 0.000 1.264 243 I HN 0.497 nan 8.210 nan 0.000 0.438 244 H N 7.640 126.715 119.070 0.009 0.000 2.552 244 H HA 0.580 5.137 4.556 0.001 0.000 0.311 244 H C -0.629 174.723 175.328 0.039 0.000 1.071 244 H CA -0.230 55.820 56.048 0.003 0.000 1.307 244 H CB 1.474 31.231 29.762 -0.009 0.000 1.416 244 H HN 0.457 nan 8.280 nan 0.000 0.464 245 M N 2.495 122.171 119.600 0.126 0.000 2.464 245 M HA 0.366 4.847 4.480 0.001 0.000 0.308 245 M C -0.298 176.038 176.300 0.059 0.000 1.127 245 M CA -0.596 54.760 55.300 0.092 0.000 0.913 245 M CB 3.053 35.665 32.600 0.020 0.000 1.689 245 M HN 0.285 nan 8.290 nan 0.000 0.445 246 K N 3.047 123.482 120.400 0.060 0.000 2.716 246 K HA 0.286 4.607 4.320 0.001 0.000 0.249 246 K C -1.450 175.170 176.600 0.033 0.000 1.004 246 K CA -0.295 56.012 56.287 0.033 0.000 0.968 246 K CB 1.413 33.928 32.500 0.025 0.000 1.214 246 K HN 0.821 nan 8.250 nan 0.000 0.476 247 E N 1.991 122.201 120.200 0.017 0.000 2.222 247 E HA 0.497 4.848 4.350 0.001 0.000 0.272 247 E C -0.957 175.650 176.600 0.010 0.000 0.982 247 E CA -0.875 55.535 56.400 0.016 0.000 0.842 247 E CB 2.029 31.732 29.700 0.005 0.000 1.144 247 E HN 0.211 nan 8.360 nan 0.000 0.397 248 T N 1.195 115.756 114.554 0.012 0.000 2.916 248 T HA 0.454 4.805 4.350 0.001 0.000 0.298 248 T C -1.021 173.684 174.700 0.008 0.000 1.031 248 T CA -0.697 61.408 62.100 0.009 0.000 0.993 248 T CB 1.888 70.762 68.868 0.010 0.000 1.045 248 T HN 0.493 nan 8.240 nan 0.000 0.454 249 T N 2.633 117.191 114.554 0.006 0.000 2.928 249 T HA 0.448 4.799 4.350 0.001 0.000 0.296 249 T C 0.229 174.932 174.700 0.005 0.000 1.000 249 T CA -0.610 61.493 62.100 0.006 0.000 0.989 249 T CB 0.737 69.608 68.868 0.005 0.000 1.005 249 T HN 0.508 nan 8.240 nan 0.000 0.442 250 I N 3.536 124.109 120.570 0.005 0.000 2.742 250 I HA -0.018 4.153 4.170 0.001 0.000 0.287 250 I C 0.133 176.253 176.117 0.004 0.000 1.186 250 I CA 0.659 61.962 61.300 0.005 0.000 1.417 250 I CB 0.084 38.087 38.000 0.005 0.000 1.377 250 I HN 0.751 nan 8.210 nan 0.000 0.556 251 D N 5.173 125.575 120.400 0.003 0.000 2.873 251 D HA -0.139 4.502 4.640 0.001 0.000 0.228 251 D C 0.561 176.863 176.300 0.003 0.000 1.122 251 D CA 1.255 55.257 54.000 0.003 0.000 0.758 251 D CB -1.266 39.536 40.800 0.003 0.000 1.094 251 D HN 0.962 nan 8.370 nan 0.000 0.434 252 G N 0.091 108.892 108.800 0.003 0.000 4.750 252 G HA2 0.305 4.265 3.960 0.001 0.000 0.266 252 G HA3 0.305 4.265 3.960 0.001 0.000 0.266 252 G C 0.033 174.934 174.900 0.001 0.000 1.000 252 G CA 0.538 45.639 45.100 0.002 0.000 0.776 252 G HN 0.345 nan 8.290 nan 0.000 0.357 253 E N 0.698 120.898 120.200 0.001 0.000 8.353 253 E HA -0.184 4.167 4.350 0.001 0.000 0.467 253 E C -0.021 176.578 176.600 -0.001 0.000 0.960 253 E CA 0.872 57.272 56.400 -0.000 0.000 1.669 253 E CB -0.165 29.535 29.700 -0.001 0.000 0.996 253 E HN 0.607 nan 8.360 nan 0.000 0.304 254 E N 3.604 123.804 120.200 -0.001 0.000 2.277 254 E HA 0.600 4.951 4.350 0.001 0.000 0.274 254 E C -0.355 176.243 176.600 -0.005 0.000 1.022 254 E CA -0.730 55.669 56.400 -0.001 0.000 0.853 254 E CB 0.994 30.694 29.700 -0.001 0.000 1.086 254 E HN 0.367 nan 8.360 nan 0.000 0.397 255 L N 2.699 123.919 121.223 -0.006 0.000 2.385 255 L HA 0.453 4.794 4.340 0.001 0.000 0.273 255 L C -0.982 175.882 176.870 -0.011 0.000 0.990 255 L CA -1.436 53.397 54.840 -0.012 0.000 0.821 255 L CB 2.099 44.147 42.059 -0.018 0.000 1.279 255 L HN 0.487 nan 8.230 nan 0.000 0.412 256 V N 3.213 123.119 119.914 -0.014 0.000 2.370 256 V HA 0.461 4.582 4.120 0.001 0.000 0.283 256 V C -0.222 175.862 176.094 -0.018 0.000 1.023 256 V CA -0.607 61.688 62.300 -0.007 0.000 0.857 256 V CB 1.604 33.423 31.823 -0.006 0.000 0.985 256 V HN 0.699 nan 8.190 nan 0.000 0.443 257 K N 5.017 125.410 120.400 -0.012 0.000 2.435 257 K HA 0.774 5.094 4.320 0.001 0.000 0.251 257 K C -1.372 175.221 176.600 -0.011 0.000 0.954 257 K CA -0.588 55.673 56.287 -0.043 0.000 0.820 257 K CB 2.952 35.401 32.500 -0.084 0.000 1.292 257 K HN 0.487 nan 8.250 nan 0.000 0.436 258 I N 1.283 121.824 120.570 -0.049 0.000 2.499 258 I HA 0.450 4.621 4.170 0.001 0.000 0.288 258 I C -0.321 175.725 176.117 -0.118 0.000 1.048 258 I CA -0.741 60.522 61.300 -0.062 0.000 1.062 258 I CB 2.227 40.224 38.000 -0.004 0.000 1.238 258 I HN 0.732 nan 8.210 nan 0.000 0.426 259 G N 4.393 113.110 108.800 -0.138 0.000 2.481 259 G HA2 0.728 4.689 3.960 0.001 0.000 0.315 259 G HA3 0.728 4.689 3.960 0.001 0.000 0.315 259 G C -1.547 173.290 174.900 -0.105 0.000 1.231 259 G CA -0.540 44.495 45.100 -0.109 0.000 0.968 259 G HN 0.532 nan 8.290 nan 0.000 0.482 260 K N 0.253 120.615 120.400 -0.063 0.000 2.501 260 K HA 0.627 4.948 4.320 0.001 0.000 0.252 260 K C -2.031 174.550 176.600 -0.033 0.000 0.934 260 K CA -0.773 55.478 56.287 -0.059 0.000 0.797 260 K CB 2.279 34.741 32.500 -0.063 0.000 1.270 260 K HN 0.395 nan 8.250 nan 0.000 0.431 261 L N 3.515 124.722 121.223 -0.026 0.000 2.406 261 L HA 0.517 4.858 4.340 0.001 0.000 0.272 261 L C -1.843 175.021 176.870 -0.011 0.000 0.980 261 L CA -0.173 54.656 54.840 -0.018 0.000 0.831 261 L CB 1.643 43.699 42.059 -0.005 0.000 1.253 261 L HN 0.706 nan 8.230 nan 0.000 0.406 262 N N 5.833 124.501 118.700 -0.053 0.000 2.425 262 N HA 0.613 5.354 4.740 0.001 0.000 0.268 262 N C -1.308 174.136 175.510 -0.110 0.000 0.991 262 N CA -0.418 52.592 53.050 -0.067 0.000 0.931 262 N CB 1.436 39.852 38.487 -0.119 0.000 1.130 262 N HN 0.489 nan 8.380 nan 0.000 0.493 263 L N 2.568 123.781 121.223 -0.018 0.000 2.276 263 L HA 0.499 4.839 4.340 0.001 0.000 0.286 263 L C -0.809 176.047 176.870 -0.024 0.000 1.024 263 L CA -0.996 53.817 54.840 -0.044 0.000 0.826 263 L CB 1.007 43.062 42.059 -0.006 0.000 1.211 263 L HN 0.242 nan 8.230 nan 0.000 0.422 264 V N 1.648 121.499 119.914 -0.105 0.000 2.370 264 V HA 0.254 4.375 4.120 0.001 0.000 0.283 264 V C -0.377 175.788 176.094 0.118 0.000 1.023 264 V CA -0.483 61.821 62.300 0.006 0.000 0.857 264 V CB 1.880 33.675 31.823 -0.045 0.000 0.985 264 V HN 0.580 nan 8.190 nan 0.000 0.443 265 D N 5.233 125.715 120.400 0.137 0.000 2.473 265 D HA 0.380 5.021 4.640 0.001 0.000 0.226 265 D C -0.013 176.402 176.300 0.191 0.000 1.089 265 D CA -0.202 53.880 54.000 0.136 0.000 0.883 265 D CB 0.672 41.529 40.800 0.095 0.000 1.029 265 D HN 0.384 nan 8.370 nan 0.000 0.517 266 L N 1.576 122.930 121.223 0.219 0.000 2.476 266 L HA 0.365 4.705 4.340 0.001 0.000 0.264 266 L C 1.246 178.236 176.870 0.200 0.000 1.224 266 L CA -0.783 54.241 54.840 0.308 0.000 0.821 266 L CB 0.366 42.554 42.059 0.214 0.000 1.101 266 L HN 0.333 nan 8.230 nan 0.000 0.488 267 A N 0.769 123.733 122.820 0.240 0.000 2.366 267 A HA 0.444 4.765 4.320 0.001 0.000 0.249 267 A C 0.625 178.159 177.584 -0.083 0.000 1.084 267 A CA 0.062 52.079 52.037 -0.034 0.000 0.794 267 A CB -0.015 18.834 19.000 -0.251 0.000 1.034 267 A HN 0.813 nan 8.150 nan 0.000 0.491 268 G N 0.249 108.989 108.800 -0.100 0.000 2.287 268 G HA2 0.281 4.242 3.960 0.001 0.000 0.235 268 G HA3 0.281 4.242 3.960 0.001 0.000 0.235 268 G C 1.036 175.813 174.900 -0.205 0.000 1.258 268 G CA 0.399 45.409 45.100 -0.150 0.000 0.884 268 G HN 1.467 nan 8.290 nan 0.000 0.518 269 S N 0.787 116.285 115.700 -0.337 0.000 2.522 269 S HA -0.012 4.458 4.470 0.001 0.000 0.227 269 S C 1.066 175.573 174.600 -0.156 0.000 0.986 269 S CA 0.648 58.631 58.200 -0.361 0.000 0.929 269 S CB -0.116 62.664 63.200 -0.701 0.000 0.769 269 S HN 0.818 nan 8.310 nan 0.000 0.529 282 A N 1.686 124.512 122.820 0.009 0.000 1.908 282 A HA -0.208 4.112 4.320 0.001 0.000 0.211 282 A C 1.703 179.286 177.584 -0.001 0.000 1.225 282 A CA 2.076 54.117 52.037 0.006 0.000 0.689 282 A CB -0.716 18.289 19.000 0.008 0.000 0.843 282 A HN 0.720 nan 8.150 nan 0.000 0.472 283 R N -0.413 120.085 120.500 -0.004 0.000 2.189 283 R HA -0.088 4.253 4.340 0.001 0.000 0.218 283 R C 2.135 178.415 176.300 -0.034 0.000 1.074 283 R CA 1.315 57.408 56.100 -0.012 0.000 0.991 283 R CB -0.253 30.043 30.300 -0.007 0.000 0.883 283 R HN 0.775 nan 8.270 nan 0.000 0.457 284 E N 0.024 120.196 120.200 -0.048 0.000 2.086 284 E HA -0.248 4.103 4.350 0.001 0.000 0.200 284 E C 1.518 178.061 176.600 -0.096 0.000 1.012 284 E CA 1.669 58.006 56.400 -0.104 0.000 0.812 284 E CB -0.094 29.555 29.700 -0.086 0.000 0.743 284 E HN 0.505 nan 8.360 nan 0.000 0.453 285 A N 0.123 122.914 122.820 -0.048 0.000 2.021 285 A HA 0.076 4.397 4.320 0.001 0.000 0.216 285 A C 2.261 179.835 177.584 -0.017 0.000 1.163 285 A CA 1.096 53.114 52.037 -0.033 0.000 0.676 285 A CB -0.488 18.503 19.000 -0.013 0.000 0.818 285 A HN 0.420 nan 8.150 nan 0.000 0.453 286 G N 0.468 109.261 108.800 -0.012 0.000 2.402 286 G HA2 -0.286 3.675 3.960 0.001 0.000 0.216 286 G HA3 -0.286 3.675 3.960 0.001 0.000 0.216 286 G C 1.557 176.461 174.900 0.008 0.000 1.162 286 G CA 1.072 46.173 45.100 0.003 0.000 0.777 286 G HN 0.568 nan 8.290 nan 0.000 0.539 287 N N 0.913 119.608 118.700 -0.008 0.000 2.188 287 N HA -0.056 4.684 4.740 0.001 0.000 0.184 287 N C 2.294 177.821 175.510 0.029 0.000 1.018 287 N CA 0.849 53.901 53.050 0.004 0.000 0.858 287 N CB -0.178 38.295 38.487 -0.023 0.000 0.989 287 N HN 0.393 nan 8.380 nan 0.000 0.426 288 I N 1.045 121.616 120.570 0.001 0.000 2.142 288 I HA -0.276 3.895 4.170 0.001 0.000 0.240 288 I C 2.262 178.428 176.117 0.080 0.000 1.078 288 I CA 1.325 62.643 61.300 0.030 0.000 1.343 288 I CB -0.556 37.421 38.000 -0.039 0.000 1.046 288 I HN 0.205 nan 8.210 nan 0.000 0.405 289 N N 0.495 119.226 118.700 0.052 0.000 2.205 289 N HA -0.272 4.469 4.740 0.001 0.000 0.186 289 N C 1.931 177.495 175.510 0.090 0.000 1.015 289 N CA 1.274 54.366 53.050 0.071 0.000 0.862 289 N CB -0.104 38.414 38.487 0.052 0.000 0.986 289 N HN 0.286 nan 8.380 nan 0.000 0.429 290 Q N 0.296 120.139 119.800 0.073 0.000 2.123 290 Q HA -0.092 4.249 4.340 0.001 0.000 0.199 290 Q C 1.860 177.911 176.000 0.085 0.000 0.966 290 Q CA 1.831 57.676 55.803 0.070 0.000 0.845 290 Q CB -0.340 28.429 28.738 0.051 0.000 0.907 290 Q HN 0.570 nan 8.270 nan 0.000 0.439 291 S N 0.180 115.946 115.700 0.110 0.000 2.371 291 S HA -0.062 4.409 4.470 0.001 0.000 0.224 291 S C 2.202 176.860 174.600 0.096 0.000 1.029 291 S CA 0.860 59.130 58.200 0.116 0.000 0.978 291 S CB -0.594 62.733 63.200 0.212 0.000 0.833 291 S HN 0.407 nan 8.310 nan 0.000 0.466 292 L N 0.000 121.311 121.223 0.145 0.000 2.093 292 L HA 0.039 4.380 4.340 0.001 0.000 0.208 292 L C 2.472 179.498 176.870 0.260 0.000 1.085 292 L CA 0.606 55.556 54.840 0.184 0.000 0.755 292 L CB -0.505 41.674 42.059 0.201 0.000 0.904 292 L HN 0.287 nan 8.230 nan 0.000 0.435 293 L N -0.638 120.705 121.223 0.200 0.000 2.217 293 L HA -0.116 4.225 4.340 0.001 0.000 0.211 293 L C 2.503 179.410 176.870 0.062 0.000 1.107 293 L CA 1.738 56.673 54.840 0.160 0.000 0.783 293 L CB -0.781 41.347 42.059 0.114 0.000 0.919 293 L HN 0.160 nan 8.230 nan 0.000 0.442 294 T N -0.747 113.837 114.554 0.051 0.000 2.812 294 T HA -0.145 4.205 4.350 0.001 0.000 0.264 294 T C 1.805 176.491 174.700 -0.022 0.000 1.042 294 T CA 1.176 63.282 62.100 0.009 0.000 1.140 294 T CB -0.267 68.614 68.868 0.022 0.000 0.870 294 T HN 0.166 nan 8.240 nan 0.000 0.445 295 L N 1.827 123.045 121.223 -0.009 0.000 2.042 295 L HA 0.054 4.395 4.340 0.001 0.000 0.210 295 L C 2.476 179.276 176.870 -0.117 0.000 1.076 295 L CA 2.109 56.907 54.840 -0.069 0.000 0.749 295 L CB -1.293 40.707 42.059 -0.099 0.000 0.893 295 L HN 0.273 nan 8.230 nan 0.000 0.432 296 G N -0.879 107.860 108.800 -0.101 0.000 2.421 296 G HA2 -0.277 3.684 3.960 0.001 0.000 0.216 296 G HA3 -0.277 3.684 3.960 0.001 0.000 0.216 296 G C 1.774 176.535 174.900 -0.231 0.000 1.171 296 G CA 0.832 45.745 45.100 -0.311 0.000 0.775 296 G HN 0.408 nan 8.290 nan 0.000 0.543 297 R N -0.355 120.055 120.500 -0.150 0.000 2.083 297 R HA -0.034 4.306 4.340 0.001 0.000 0.237 297 R C 2.721 178.933 176.300 -0.147 0.000 1.137 297 R CA 1.250 57.273 56.100 -0.128 0.000 0.951 297 R CB -0.585 29.665 30.300 -0.084 0.000 0.851 297 R HN 0.288 nan 8.270 nan 0.000 0.434 298 V N 1.283 121.106 119.914 -0.151 0.000 2.287 298 V HA -0.275 3.846 4.120 0.001 0.000 0.248 298 V C 2.273 178.275 176.094 -0.152 0.000 1.053 298 V CA 1.580 63.768 62.300 -0.187 0.000 1.027 298 V CB -0.426 31.318 31.823 -0.132 0.000 0.646 298 V HN 0.238 nan 8.190 nan 0.000 0.447 299 I N 0.390 120.877 120.570 -0.137 0.000 2.090 299 I HA -0.226 3.945 4.170 0.001 0.000 0.236 299 I C 2.627 178.673 176.117 -0.119 0.000 1.064 299 I CA 2.214 63.444 61.300 -0.117 0.000 1.324 299 I CB -1.937 35.972 38.000 -0.153 0.000 1.044 299 I HN 0.323 nan 8.210 nan 0.000 0.399 300 T N 1.575 116.037 114.554 -0.152 0.000 2.721 300 T HA -0.215 4.136 4.350 0.001 0.000 0.268 300 T C 1.976 176.610 174.700 -0.109 0.000 1.038 300 T CA 1.715 63.732 62.100 -0.138 0.000 1.145 300 T CB -0.416 68.357 68.868 -0.158 0.000 0.858 300 T HN 0.493 nan 8.240 nan 0.000 0.459 301 A N 1.126 123.877 122.820 -0.115 0.000 1.873 301 A HA 0.063 4.384 4.320 0.001 0.000 0.215 301 A C 2.303 179.834 177.584 -0.087 0.000 1.186 301 A CA 1.092 53.067 52.037 -0.104 0.000 0.616 301 A CB -0.770 18.146 19.000 -0.140 0.000 0.823 301 A HN 0.489 nan 8.150 nan 0.000 0.442 302 L N -0.450 120.721 121.223 -0.087 0.000 2.131 302 L HA -0.148 4.193 4.340 0.001 0.000 0.210 302 L C 2.430 179.278 176.870 -0.037 0.000 1.092 302 L CA 0.786 55.597 54.840 -0.049 0.000 0.759 302 L CB -0.472 41.577 42.059 -0.018 0.000 0.903 302 L HN 0.244 nan 8.230 nan 0.000 0.435 303 V N -0.689 119.196 119.914 -0.048 0.000 2.379 303 V HA -0.172 3.949 4.120 0.001 0.000 0.245 303 V C 2.228 178.296 176.094 -0.044 0.000 1.044 303 V CA 1.433 63.707 62.300 -0.043 0.000 1.036 303 V CB -0.325 31.465 31.823 -0.056 0.000 0.664 303 V HN 0.400 nan 8.190 nan 0.000 0.453 304 E N -0.536 119.633 120.200 -0.051 0.000 2.481 304 E HA -0.006 4.345 4.350 0.001 0.000 0.195 304 E C 1.325 177.905 176.600 -0.035 0.000 1.047 304 E CA 0.009 56.382 56.400 -0.046 0.000 0.867 304 E CB 0.093 29.762 29.700 -0.052 0.000 0.858 304 E HN 0.384 nan 8.360 nan 0.000 0.513 305 R N -0.694 119.787 120.500 -0.031 0.000 3.785 305 R HA -0.142 4.199 4.340 0.001 0.000 0.476 305 R C 0.414 176.703 176.300 -0.018 0.000 0.905 305 R CA 1.240 57.327 56.100 -0.021 0.000 1.412 305 R CB -2.776 27.514 30.300 -0.017 0.000 2.077 305 R HN 0.265 nan 8.270 nan 0.000 0.504 306 T N 2.045 116.585 114.554 -0.024 0.000 2.666 306 T HA 0.107 4.457 4.350 0.001 0.000 0.265 306 T C -1.503 173.199 174.700 0.003 0.000 1.009 306 T CA -0.841 61.251 62.100 -0.013 0.000 1.238 306 T CB 0.268 69.125 68.868 -0.017 0.000 0.969 306 T HN 0.149 nan 8.240 nan 0.000 0.515 307 P HA -0.036 nan 4.420 nan 0.000 0.266 307 P C 0.119 177.488 177.300 0.115 0.000 1.186 307 P CA 0.370 63.498 63.100 0.046 0.000 0.767 307 P CB 0.084 31.809 31.700 0.040 0.000 0.820 308 H N -0.207 118.839 119.070 -0.040 0.000 3.897 308 H HA -0.145 4.412 4.556 0.001 0.000 0.298 308 H C -1.910 173.335 175.328 -0.139 0.000 0.767 308 H CA 0.381 56.392 56.048 -0.061 0.000 0.870 308 H CB -1.015 28.723 29.762 -0.039 0.000 1.357 308 H HN 0.361 nan 8.280 nan 0.000 0.324 309 V N 6.159 125.651 119.914 -0.702 0.000 2.555 309 V HA 0.540 4.660 4.120 0.001 0.000 0.302 309 V C -1.963 173.561 176.094 -0.950 0.000 1.038 309 V CA -1.239 60.606 62.300 -0.758 0.000 0.887 309 V CB 2.003 33.292 31.823 -0.890 0.000 0.991 309 V HN 0.644 nan 8.190 nan 0.000 0.434 310 P HA -0.004 nan 4.420 nan 0.000 0.290 310 P C 0.323 177.518 177.300 -0.176 0.000 1.584 310 P CA 0.277 63.186 63.100 -0.319 0.000 0.813 310 P CB -0.421 31.209 31.700 -0.117 0.000 1.775 311 Y N 2.297 122.519 120.300 -0.131 0.000 2.030 311 Y HA -0.285 4.266 4.550 0.001 0.000 0.272 311 Y C 2.614 178.496 175.900 -0.030 0.000 1.185 311 Y CA 1.797 59.860 58.100 -0.062 0.000 1.120 311 Y CB -1.290 37.137 38.460 -0.055 0.000 0.955 311 Y HN 0.156 nan 8.280 nan 0.000 0.495 312 R N 1.026 121.618 120.500 0.153 0.000 2.249 312 R HA -0.186 4.155 4.340 0.001 0.000 0.230 312 R C 1.285 177.628 176.300 0.071 0.000 1.121 312 R CA 1.453 57.611 56.100 0.098 0.000 0.997 312 R CB -1.208 29.145 30.300 0.088 0.000 0.867 312 R HN 0.520 nan 8.270 nan 0.000 0.465 313 E N 1.560 121.793 120.200 0.056 0.000 2.515 313 E HA -0.035 4.316 4.350 0.001 0.000 0.201 313 E C -0.079 176.550 176.600 0.048 0.000 1.071 313 E CA 0.652 57.079 56.400 0.046 0.000 0.880 313 E CB 0.129 29.848 29.700 0.032 0.000 0.828 313 E HN 0.494 nan 8.360 nan 0.000 0.540 314 S N -1.457 114.277 115.700 0.057 0.000 2.543 314 S HA 0.254 4.725 4.470 0.001 0.000 0.274 314 S C 0.336 174.973 174.600 0.062 0.000 1.149 314 S CA -1.044 57.191 58.200 0.058 0.000 0.866 314 S CB 1.750 64.984 63.200 0.056 0.000 1.111 314 S HN -0.225 nan 8.310 nan 0.000 0.457 315 K N 0.594 121.030 120.400 0.060 0.000 2.063 315 K HA -0.075 4.246 4.320 0.001 0.000 0.208 315 K C 1.835 178.471 176.600 0.059 0.000 1.048 315 K CA 1.434 57.752 56.287 0.053 0.000 0.928 315 K CB -0.829 31.704 32.500 0.055 0.000 0.713 315 K HN 0.602 nan 8.250 nan 0.000 0.442 316 L N 1.617 122.881 121.223 0.069 0.000 1.989 316 L HA -0.205 4.136 4.340 0.001 0.000 0.211 316 L C 2.310 179.229 176.870 0.082 0.000 1.071 316 L CA 2.606 57.482 54.840 0.060 0.000 0.749 316 L CB -1.285 40.764 42.059 -0.018 0.000 0.890 316 L HN 0.389 nan 8.230 nan 0.000 0.431 317 T N -3.371 111.238 114.554 0.092 0.000 3.035 317 T HA -0.152 4.199 4.350 0.001 0.000 0.268 317 T C 2.032 176.806 174.700 0.124 0.000 1.109 317 T CA 1.038 63.225 62.100 0.145 0.000 1.119 317 T CB -0.465 68.503 68.868 0.166 0.000 0.900 317 T HN 0.401 nan 8.240 nan 0.000 0.503 318 R N 0.542 121.088 120.500 0.076 0.000 2.093 318 R HA 0.221 4.562 4.340 0.001 0.000 0.224 318 R C 2.287 178.579 176.300 -0.013 0.000 1.101 318 R CA 0.743 56.862 56.100 0.031 0.000 0.979 318 R CB -0.252 30.069 30.300 0.035 0.000 0.877 318 R HN 0.434 nan 8.270 nan 0.000 0.441 319 I N 0.702 121.274 120.570 0.003 0.000 2.353 319 I HA -0.224 3.947 4.170 0.001 0.000 0.248 319 I C 1.534 177.638 176.117 -0.022 0.000 1.119 319 I CA 1.048 62.340 61.300 -0.015 0.000 1.417 319 I CB 0.082 38.082 38.000 0.000 0.000 1.078 319 I HN 0.191 nan 8.210 nan 0.000 0.421 320 L N 0.140 121.367 121.223 0.006 0.000 2.592 320 L HA 0.037 4.378 4.340 0.001 0.000 0.227 320 L C 2.241 179.083 176.870 -0.048 0.000 1.127 320 L CA 0.091 54.935 54.840 0.006 0.000 0.884 320 L CB -0.298 41.813 42.059 0.087 0.000 1.065 320 L HN 0.297 nan 8.230 nan 0.000 0.457 321 Q N 1.010 120.724 119.800 -0.144 0.000 2.077 321 Q HA -0.301 4.040 4.340 0.001 0.000 0.206 321 Q C 1.340 177.134 176.000 -0.344 0.000 0.989 321 Q CA 2.219 57.763 55.803 -0.432 0.000 0.853 321 Q CB 0.046 28.467 28.738 -0.529 0.000 0.907 321 Q HN 0.396 nan 8.270 nan 0.000 0.418 322 D N -0.902 119.383 120.400 -0.191 0.000 2.371 322 D HA -0.042 4.599 4.640 0.001 0.000 0.234 322 D C 1.195 177.452 176.300 -0.071 0.000 1.049 322 D CA 0.609 54.536 54.000 -0.121 0.000 0.907 322 D CB 0.072 40.824 40.800 -0.079 0.000 0.891 322 D HN 0.164 nan 8.370 nan 0.000 0.531 323 S N -1.715 113.946 115.700 -0.065 0.000 2.613 323 S HA 0.164 4.635 4.470 0.001 0.000 0.235 323 S C 1.603 176.210 174.600 0.012 0.000 1.073 323 S CA -0.257 57.930 58.200 -0.021 0.000 0.899 323 S CB 0.011 63.196 63.200 -0.025 0.000 0.818 323 S HN 0.237 nan 8.310 nan 0.000 0.484 324 L N 1.139 122.381 121.223 0.031 0.000 2.249 324 L HA 0.317 4.658 4.340 0.001 0.000 0.207 324 L C 2.481 179.425 176.870 0.123 0.000 1.090 324 L CA 0.785 55.698 54.840 0.121 0.000 0.802 324 L CB -0.752 41.464 42.059 0.262 0.000 0.947 324 L HN 0.413 nan 8.230 nan 0.000 0.453 325 G N 0.181 109.008 108.800 0.044 0.000 2.688 325 G HA2 -0.055 3.906 3.960 0.001 0.000 0.211 325 G HA3 -0.055 3.906 3.960 0.001 0.000 0.211 325 G C 0.783 175.707 174.900 0.041 0.000 1.399 325 G CA 0.329 45.473 45.100 0.073 0.000 0.901 325 G HN 0.362 nan 8.290 nan 0.000 0.555 326 G N 0.866 109.673 108.800 0.012 0.000 2.193 326 G HA2 0.151 4.112 3.960 0.001 0.000 0.275 326 G HA3 0.151 4.112 3.960 0.001 0.000 0.275 326 G C 0.482 175.386 174.900 0.007 0.000 0.882 326 G CA -0.040 45.072 45.100 0.020 0.000 1.135 326 G HN 0.456 nan 8.290 nan 0.000 0.349 327 R N 0.596 121.087 120.500 -0.014 0.000 2.531 327 R HA 0.109 4.450 4.340 0.001 0.000 0.269 327 R C 0.907 177.134 176.300 -0.122 0.000 0.898 327 R CA 1.377 57.441 56.100 -0.061 0.000 1.111 327 R CB -0.132 30.115 30.300 -0.088 0.000 0.865 327 R HN 0.922 nan 8.270 nan 0.000 0.427 328 T N 2.030 116.522 114.554 -0.103 0.000 2.663 328 T HA 0.425 4.776 4.350 0.001 0.000 0.305 328 T C -1.267 173.395 174.700 -0.062 0.000 1.660 328 T CA -0.924 61.108 62.100 -0.113 0.000 0.976 328 T CB 0.644 69.490 68.868 -0.036 0.000 1.705 328 T HN 0.566 nan 8.240 nan 0.000 0.494 329 R N 1.019 121.491 120.500 -0.047 0.000 2.404 329 R HA 0.690 5.030 4.340 0.001 0.000 0.291 329 R C -0.715 175.591 176.300 0.009 0.000 1.025 329 R CA -0.628 55.460 56.100 -0.020 0.000 0.991 329 R CB 1.572 31.858 30.300 -0.024 0.000 1.053 329 R HN 0.654 nan 8.270 nan 0.000 0.479 330 T N 0.910 115.486 114.554 0.037 0.000 2.921 330 T HA 0.376 4.727 4.350 0.001 0.000 0.297 330 T C -0.786 173.978 174.700 0.105 0.000 1.013 330 T CA -0.581 61.569 62.100 0.083 0.000 0.990 330 T CB 1.933 70.886 68.868 0.142 0.000 1.023 330 T HN 0.412 nan 8.240 nan 0.000 0.447 331 S N 1.936 117.714 115.700 0.129 0.000 2.570 331 S HA 0.747 5.218 4.470 0.001 0.000 0.286 331 S C -0.899 173.840 174.600 0.232 0.000 1.099 331 S CA -0.757 57.526 58.200 0.139 0.000 0.913 331 S CB 1.106 64.356 63.200 0.083 0.000 1.085 331 S HN 0.576 nan 8.310 nan 0.000 0.480 332 I N 2.298 122.982 120.570 0.190 0.000 2.447 332 I HA 0.457 4.628 4.170 0.001 0.000 0.287 332 I C -1.108 175.093 176.117 0.140 0.000 1.023 332 I CA -0.461 60.964 61.300 0.208 0.000 1.083 332 I CB 1.536 39.612 38.000 0.127 0.000 1.245 332 I HN 0.429 nan 8.210 nan 0.000 0.434 333 I N 5.632 126.295 120.570 0.154 0.000 2.328 333 I HA 0.463 4.634 4.170 0.001 0.000 0.287 333 I C 0.320 176.503 176.117 0.111 0.000 1.012 333 I CA -0.427 60.942 61.300 0.115 0.000 1.195 333 I CB 1.576 39.642 38.000 0.110 0.000 1.350 333 I HN 0.609 nan 8.210 nan 0.000 0.464 334 A N 5.008 127.854 122.820 0.042 0.000 2.252 334 A HA 0.612 4.933 4.320 0.001 0.000 0.309 334 A C 0.306 177.902 177.584 0.020 0.000 1.285 334 A CA -0.440 51.631 52.037 0.056 0.000 0.900 334 A CB 0.311 19.281 19.000 -0.049 0.000 1.157 334 A HN 0.713 nan 8.150 nan 0.000 0.536 335 T N 0.733 115.314 114.554 0.046 0.000 2.875 335 T HA 0.719 5.070 4.350 0.001 0.000 0.284 335 T C -0.031 174.660 174.700 -0.015 0.000 0.995 335 T CA -0.409 61.700 62.100 0.015 0.000 1.060 335 T CB 0.640 69.521 68.868 0.021 0.000 0.967 335 T HN 1.024 nan 8.240 nan 0.000 0.476 336 I N -1.348 119.203 120.570 -0.032 0.000 3.095 336 I HA 0.779 4.949 4.170 0.001 0.000 0.310 336 I C -0.476 175.595 176.117 -0.076 0.000 1.196 336 I CA -1.219 60.049 61.300 -0.053 0.000 0.985 336 I CB 2.205 40.171 38.000 -0.056 0.000 1.250 336 I HN 0.692 nan 8.210 nan 0.000 0.446 337 S N 2.280 117.919 115.700 -0.100 0.000 2.617 337 S HA 0.632 5.103 4.470 0.001 0.000 0.283 337 S C -1.917 172.571 174.600 -0.186 0.000 1.189 337 S CA -1.480 56.625 58.200 -0.158 0.000 1.036 337 S CB 1.409 64.512 63.200 -0.161 0.000 1.014 337 S HN 0.700 nan 8.310 nan 0.000 0.522 338 P HA 0.252 nan 4.420 nan 0.000 0.257 338 P C 0.062 177.146 177.300 -0.361 0.000 1.241 338 P CA 0.055 62.975 63.100 -0.301 0.000 0.816 338 P CB 0.015 31.515 31.700 -0.334 0.000 1.150 339 A N 0.965 123.501 122.820 -0.473 0.000 2.354 339 A HA 0.350 4.671 4.320 0.001 0.000 0.269 339 A C 1.683 179.221 177.584 -0.076 0.000 1.109 339 A CA 0.164 52.016 52.037 -0.308 0.000 0.800 339 A CB 0.300 19.101 19.000 -0.332 0.000 1.045 339 A HN 0.169 nan 8.150 nan 0.000 0.489 340 S N 2.260 117.983 115.700 0.039 0.000 2.400 340 S HA -0.206 4.265 4.470 0.001 0.000 0.232 340 S C 1.644 176.267 174.600 0.039 0.000 1.025 340 S CA 1.504 59.743 58.200 0.065 0.000 0.993 340 S CB -0.612 62.670 63.200 0.137 0.000 0.808 340 S HN 0.815 nan 8.310 nan 0.000 0.478 341 L N 2.150 123.394 121.223 0.034 0.000 2.261 341 L HA 0.045 4.386 4.340 0.001 0.000 0.216 341 L C 0.777 177.645 176.870 -0.004 0.000 1.114 341 L CA 1.582 56.434 54.840 0.020 0.000 0.777 341 L CB -0.789 41.280 42.059 0.018 0.000 0.910 341 L HN 0.345 nan 8.230 nan 0.000 0.440 342 N N -1.563 117.123 118.700 -0.024 0.000 2.328 342 N HA 0.105 4.846 4.740 0.001 0.000 0.247 342 N C 1.360 176.858 175.510 -0.020 0.000 1.165 342 N CA -0.150 52.881 53.050 -0.031 0.000 0.873 342 N CB 0.302 38.755 38.487 -0.058 0.000 1.125 342 N HN 0.238 nan 8.380 nan 0.000 0.513 343 L N 0.703 121.924 121.223 -0.004 0.000 1.997 343 L HA -0.280 4.061 4.340 0.001 0.000 0.216 343 L C 1.534 178.412 176.870 0.014 0.000 1.074 343 L CA 2.021 56.867 54.840 0.009 0.000 0.763 343 L CB -0.013 42.059 42.059 0.022 0.000 0.890 343 L HN 0.260 nan 8.230 nan 0.000 0.434 344 E N -0.154 120.055 120.200 0.015 0.000 2.038 344 E HA -0.238 4.113 4.350 0.001 0.000 0.195 344 E C 2.117 178.728 176.600 0.019 0.000 1.000 344 E CA 1.557 57.970 56.400 0.021 0.000 0.803 344 E CB -0.146 29.565 29.700 0.018 0.000 0.750 344 E HN 0.444 nan 8.360 nan 0.000 0.448 345 E N -0.008 120.195 120.200 0.004 0.000 2.150 345 E HA -0.093 4.258 4.350 0.001 0.000 0.193 345 E C 2.190 178.790 176.600 0.001 0.000 0.985 345 E CA 1.125 57.525 56.400 -0.000 0.000 0.814 345 E CB -0.411 29.276 29.700 -0.023 0.000 0.752 345 E HN 0.254 nan 8.360 nan 0.000 0.466 346 T N 1.862 116.409 114.554 -0.011 0.000 2.746 346 T HA -0.067 4.284 4.350 0.001 0.000 0.267 346 T C 2.099 176.788 174.700 -0.018 0.000 1.039 346 T CA 0.712 62.799 62.100 -0.021 0.000 1.142 346 T CB -0.165 68.685 68.868 -0.030 0.000 0.866 346 T HN 0.086 nan 8.240 nan 0.000 0.444 347 L N 0.703 121.931 121.223 0.008 0.000 2.056 347 L HA -0.088 4.252 4.340 0.001 0.000 0.207 347 L C 2.875 179.770 176.870 0.041 0.000 1.078 347 L CA 1.055 55.911 54.840 0.026 0.000 0.749 347 L CB -0.577 41.526 42.059 0.073 0.000 0.901 347 L HN 0.290 nan 8.230 nan 0.000 0.433 348 S N -0.760 114.976 115.700 0.060 0.000 2.368 348 S HA -0.205 4.266 4.470 0.001 0.000 0.225 348 S C 1.988 176.670 174.600 0.137 0.000 1.030 348 S CA 2.127 60.387 58.200 0.100 0.000 0.999 348 S CB -0.190 63.063 63.200 0.089 0.000 0.844 348 S HN 0.418 nan 8.310 nan 0.000 0.459 349 T N 2.648 117.269 114.554 0.112 0.000 2.746 349 T HA 0.050 4.401 4.350 0.001 0.000 0.267 349 T C 1.712 176.461 174.700 0.081 0.000 1.039 349 T CA 1.421 63.627 62.100 0.176 0.000 1.142 349 T CB -0.345 68.601 68.868 0.129 0.000 0.866 349 T HN 0.338 nan 8.240 nan 0.000 0.444 350 L N 0.615 121.803 121.223 -0.058 0.000 2.093 350 L HA -0.043 4.298 4.340 0.001 0.000 0.208 350 L C 2.865 179.691 176.870 -0.073 0.000 1.085 350 L CA 0.964 55.674 54.840 -0.217 0.000 0.755 350 L CB -0.459 41.180 42.059 -0.700 0.000 0.904 350 L HN 0.135 nan 8.230 nan 0.000 0.435 351 E N -0.306 119.921 120.200 0.046 0.000 2.047 351 E HA -0.247 4.104 4.350 0.001 0.000 0.191 351 E C 2.008 178.730 176.600 0.203 0.000 0.987 351 E CA 1.336 57.866 56.400 0.217 0.000 0.799 351 E CB -0.414 29.405 29.700 0.198 0.000 0.752 351 E HN 0.454 nan 8.360 nan 0.000 0.449 352 Y N 1.429 121.744 120.300 0.024 0.000 2.165 352 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 352 Y C 2.231 178.058 175.900 -0.121 0.000 1.155 352 Y CA 1.916 59.964 58.100 -0.086 0.000 1.164 352 Y CB -0.394 37.944 38.460 -0.204 0.000 0.978 352 Y HN 0.019 nan 8.280 nan 0.000 0.513 353 A N -1.103 121.806 122.820 0.149 0.000 1.969 353 A HA -0.221 4.100 4.320 0.001 0.000 0.218 353 A C 1.991 179.736 177.584 0.268 0.000 1.169 353 A CA 1.823 53.949 52.037 0.149 0.000 0.635 353 A CB -1.143 17.930 19.000 0.122 0.000 0.810 353 A HN 0.706 nan 8.150 nan 0.000 0.445 354 H N -0.485 118.711 119.070 0.209 0.000 2.428 354 H HA 0.033 4.590 4.556 0.001 0.000 0.296 354 H C 2.120 177.459 175.328 0.018 0.000 1.062 354 H CA 1.694 57.831 56.048 0.148 0.000 1.350 354 H CB -0.117 29.781 29.762 0.226 0.000 1.403 354 H HN 0.439 nan 8.280 nan 0.000 0.533 355 R N -0.281 120.177 120.500 -0.069 0.000 2.115 355 R HA -0.026 4.315 4.340 0.001 0.000 0.226 355 R C 2.258 178.412 176.300 -0.244 0.000 1.100 355 R CA 0.925 56.909 56.100 -0.194 0.000 0.980 355 R CB -0.208 29.975 30.300 -0.195 0.000 0.875 355 R HN 0.375 nan 8.270 nan 0.000 0.445 356 A N 0.817 123.477 122.820 -0.267 0.000 1.902 356 A HA -0.125 4.196 4.320 0.001 0.000 0.217 356 A C 1.026 178.522 177.584 -0.147 0.000 1.181 356 A CA 1.261 53.151 52.037 -0.245 0.000 0.623 356 A CB 0.002 18.852 19.000 -0.250 0.000 0.818 356 A HN 0.232 nan 8.150 nan 0.000 0.443 357 K N 0.233 120.571 120.400 -0.104 0.000 2.716 357 K HA 0.138 4.459 4.320 0.001 0.000 0.249 357 K C -1.580 174.943 176.600 -0.127 0.000 1.004 357 K CA -0.522 55.717 56.287 -0.080 0.000 0.968 357 K CB 0.500 32.995 32.500 -0.007 0.000 1.214 357 K HN 0.224 nan 8.250 nan 0.000 0.476 358 N N 5.290 123.857 118.700 -0.221 0.000 2.411 358 N HA 0.207 4.948 4.740 0.001 0.000 0.259 358 N C -0.672 174.739 175.510 -0.164 0.000 1.103 358 N CA -0.181 52.658 53.050 -0.352 0.000 0.954 358 N CB 0.521 38.767 38.487 -0.401 0.000 1.085 358 N HN 0.671 nan 8.380 nan 0.000 0.485 359 I N 1.554 122.072 120.570 -0.087 0.000 2.478 359 I HA 0.400 4.571 4.170 0.001 0.000 0.287 359 I C -0.768 175.350 176.117 0.002 0.000 1.042 359 I CA -0.987 60.289 61.300 -0.040 0.000 1.067 359 I CB 1.241 39.214 38.000 -0.044 0.000 1.233 359 I HN 0.142 nan 8.210 nan 0.000 0.431 360 L N 5.508 126.724 121.223 -0.012 0.000 2.483 360 L HA 0.189 4.529 4.340 0.001 0.000 0.275 360 L C 0.688 177.526 176.870 -0.054 0.000 1.220 360 L CA 0.151 54.978 54.840 -0.021 0.000 0.833 360 L CB -0.273 41.769 42.059 -0.028 0.000 1.102 360 L HN 0.625 nan 8.230 nan 0.000 0.490 361 N N 1.222 119.874 118.700 -0.079 0.000 2.525 361 N HA 0.207 4.948 4.740 0.001 0.000 0.271 361 N C -0.468 175.007 175.510 -0.059 0.000 1.194 361 N CA -0.360 52.638 53.050 -0.088 0.000 0.964 361 N CB 0.706 39.125 38.487 -0.114 0.000 1.126 361 N HN 0.430 nan 8.380 nan 0.000 0.452 362 K N 1.323 121.694 120.400 -0.048 0.000 2.098 362 K HA 0.447 4.768 4.320 0.001 0.000 0.261 362 K C -2.094 174.487 176.600 -0.032 0.000 0.987 362 K CA -1.232 55.035 56.287 -0.035 0.000 0.916 362 K CB 0.267 32.751 32.500 -0.026 0.000 1.039 362 K HN 0.323 nan 8.250 nan 0.000 0.455 363 P HA -0.016 nan 4.420 nan 0.000 0.271 363 P C -0.731 176.558 177.300 -0.019 0.000 1.233 363 P CA 0.021 63.107 63.100 -0.024 0.000 0.789 363 P CB 0.407 32.095 31.700 -0.020 0.000 0.951 364 E N -0.234 119.956 120.200 -0.017 0.000 3.169 364 E HA -0.139 4.212 4.350 0.001 0.000 0.305 364 E C 0.063 176.656 176.600 -0.012 0.000 0.912 364 E CA 0.165 56.558 56.400 -0.013 0.000 1.029 364 E CB -1.524 28.170 29.700 -0.010 0.000 1.514 364 E HN 0.398 nan 8.360 nan 0.000 0.412 365 V N 0.000 119.904 119.914 -0.017 0.000 2.409 365 V HA 0.000 4.121 4.120 0.001 0.000 0.244 365 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 365 V CB 0.000 31.816 31.823 -0.013 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556