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 2pg2_1_B DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX XXINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.896 174.900 -0.006 0.000 0.946 16 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 17 K N 2.408 122.805 120.400 -0.004 0.000 2.267 17 K HA 0.215 4.535 4.320 0.001 0.000 0.282 17 K C 0.024 176.619 176.600 -0.008 0.000 1.078 17 K CA -0.711 55.570 56.287 -0.009 0.000 0.903 17 K CB 0.359 32.852 32.500 -0.012 0.000 1.111 17 K HN 0.423 nan 8.250 nan 0.000 0.475 18 N N 4.981 123.673 118.700 -0.014 0.000 2.454 18 N HA -0.032 4.708 4.740 0.001 0.000 0.260 18 N C 0.459 175.966 175.510 -0.004 0.000 1.218 18 N CA 0.240 53.281 53.050 -0.016 0.000 0.904 18 N CB 0.649 39.119 38.487 -0.028 0.000 1.065 18 N HN 0.552 nan 8.380 nan 0.000 0.462 19 I N 1.475 122.048 120.570 0.004 0.000 2.996 19 I HA -0.218 3.952 4.170 0.001 0.000 0.311 19 I C 1.287 177.422 176.117 0.029 0.000 1.219 19 I CA 0.918 62.233 61.300 0.025 0.000 1.452 19 I CB 0.191 38.204 38.000 0.023 0.000 1.319 19 I HN 0.399 nan 8.210 nan 0.000 0.564 20 Q N 5.850 125.679 119.800 0.048 0.000 2.286 20 Q HA 0.408 4.748 4.340 0.001 0.000 0.257 20 Q C -1.471 174.584 176.000 0.091 0.000 0.941 20 Q CA -0.505 55.335 55.803 0.061 0.000 0.912 20 Q CB 1.262 30.035 28.738 0.058 0.000 1.192 20 Q HN 0.477 nan 8.270 nan 0.000 0.410 21 V N 5.227 125.213 119.914 0.119 0.000 2.531 21 V HA 0.493 4.613 4.120 0.001 0.000 0.301 21 V C -0.305 175.895 176.094 0.177 0.000 1.034 21 V CA -0.748 61.646 62.300 0.157 0.000 0.865 21 V CB 1.465 33.422 31.823 0.222 0.000 0.995 21 V HN 0.678 nan 8.190 nan 0.000 0.424 22 V N 3.142 123.111 119.914 0.090 0.000 3.001 22 V HA 0.891 5.012 4.120 0.001 0.000 0.314 22 V C -0.760 175.264 176.094 -0.117 0.000 1.099 22 V CA -0.752 61.580 62.300 0.053 0.000 0.989 22 V CB 2.283 34.248 31.823 0.235 0.000 1.040 22 V HN 0.490 nan 8.190 nan 0.000 0.434 23 V N 3.168 122.980 119.914 -0.171 0.000 2.555 23 V HA 0.671 4.792 4.120 0.001 0.000 0.302 23 V C -0.078 176.056 176.094 0.067 0.000 1.038 23 V CA -0.605 61.567 62.300 -0.213 0.000 0.887 23 V CB 1.687 33.224 31.823 -0.478 0.000 0.991 23 V HN 1.055 nan 8.190 nan 0.000 0.434 24 R N 3.119 123.654 120.500 0.058 0.000 2.476 24 R HA 0.545 4.886 4.340 0.001 0.000 0.305 24 R C -1.103 175.204 176.300 0.012 0.000 0.965 24 R CA -0.347 55.818 56.100 0.108 0.000 0.867 24 R CB 1.378 31.731 30.300 0.089 0.000 1.176 24 R HN 0.797 nan 8.270 nan 0.000 0.447 25 C N 5.512 124.812 119.300 0.001 0.000 2.369 25 C HA 0.458 4.919 4.460 0.001 0.000 0.358 25 C C 0.542 175.472 174.990 -0.099 0.000 1.274 25 C CA -0.631 58.349 59.018 -0.065 0.000 1.935 25 C CB -0.039 27.655 27.740 -0.076 0.000 2.431 25 C HN 0.984 nan 8.230 nan 0.000 0.545 26 R N 6.923 127.332 120.500 -0.152 0.000 2.615 26 R HA 0.618 4.958 4.340 0.001 0.000 0.270 26 R C -2.571 173.571 176.300 -0.263 0.000 1.081 26 R CA -0.773 55.203 56.100 -0.207 0.000 1.154 26 R CB 0.118 30.288 30.300 -0.217 0.000 1.063 26 R HN 0.517 nan 8.270 nan 0.000 0.519 27 P HA 0.100 nan 4.420 nan 0.000 0.278 27 P C -0.785 176.367 177.300 -0.247 0.000 1.258 27 P CA -0.534 62.415 63.100 -0.251 0.000 0.811 27 P CB 0.462 32.081 31.700 -0.135 0.000 1.063 28 F N 0.888 120.801 119.950 -0.063 0.000 2.563 28 F HA 0.015 4.542 4.527 0.000 0.000 0.363 28 F C 1.745 177.510 175.800 -0.058 0.000 1.123 28 F CA 0.087 58.053 58.000 -0.057 0.000 1.307 28 F CB -0.026 38.949 39.000 -0.040 0.000 1.115 28 F HN 0.370 nan 8.300 nan 0.000 0.592 29 N N 1.988 120.788 118.700 0.166 0.000 2.364 29 N HA 0.142 4.883 4.740 0.001 0.000 0.264 29 N C 0.654 176.204 175.510 0.067 0.000 1.263 29 N CA -0.688 52.404 53.050 0.071 0.000 0.959 29 N CB 0.243 38.751 38.487 0.035 0.000 1.204 29 N HN 0.527 nan 8.380 nan 0.000 0.550 30 L N -0.419 120.825 121.223 0.035 0.000 2.013 30 L HA -0.123 4.217 4.340 0.001 0.000 0.212 30 L C 2.131 179.005 176.870 0.006 0.000 1.073 30 L CA 2.352 57.204 54.840 0.020 0.000 0.753 30 L CB -1.389 40.679 42.059 0.015 0.000 0.890 30 L HN 0.782 nan 8.230 nan 0.000 0.432 31 A N -0.954 121.871 122.820 0.008 0.000 1.902 31 A HA -0.218 4.103 4.320 0.001 0.000 0.217 31 A C 2.137 179.706 177.584 -0.026 0.000 1.181 31 A CA 1.753 53.787 52.037 -0.005 0.000 0.623 31 A CB -0.626 18.375 19.000 0.003 0.000 0.818 31 A HN 0.630 nan 8.150 nan 0.000 0.443 32 E N -0.784 119.405 120.200 -0.020 0.000 2.204 32 E HA -0.169 4.181 4.350 0.001 0.000 0.194 32 E C 2.228 178.694 176.600 -0.223 0.000 0.989 32 E CA 0.923 57.260 56.400 -0.105 0.000 0.824 32 E CB -0.158 29.547 29.700 0.009 0.000 0.756 32 E HN 0.646 nan 8.360 nan 0.000 0.477 33 R N 2.064 122.495 120.500 -0.116 0.000 2.062 33 R HA -0.148 4.192 4.340 0.001 0.000 0.229 33 R C 2.124 178.369 176.300 -0.091 0.000 1.128 33 R CA 1.780 57.815 56.100 -0.109 0.000 0.960 33 R CB -0.093 30.192 30.300 -0.024 0.000 0.855 33 R HN 0.008 nan 8.270 nan 0.000 0.432 34 K N -0.304 120.060 120.400 -0.059 0.000 2.486 34 K HA 0.092 4.413 4.320 0.001 0.000 0.194 34 K C 1.102 177.672 176.600 -0.051 0.000 1.033 34 K CA 1.079 57.340 56.287 -0.044 0.000 1.004 34 K CB 0.302 32.787 32.500 -0.025 0.000 0.798 34 K HN 0.208 nan 8.250 nan 0.000 0.495 35 A N 0.468 123.244 122.820 -0.074 0.000 2.348 35 A HA 0.213 4.533 4.320 0.001 0.000 0.224 35 A C 0.056 177.586 177.584 -0.091 0.000 1.227 35 A CA 0.019 52.014 52.037 -0.070 0.000 0.885 35 A CB -0.049 18.913 19.000 -0.065 0.000 0.933 35 A HN 0.270 nan 8.150 nan 0.000 0.506 36 S N -0.683 114.946 115.700 -0.119 0.000 3.527 36 S HA -0.122 4.348 4.470 0.001 0.000 0.409 36 S C 0.340 174.839 174.600 -0.169 0.000 0.900 36 S CA 0.296 58.419 58.200 -0.128 0.000 1.320 36 S CB -2.127 61.033 63.200 -0.067 0.000 0.915 36 S HN 1.629 nan 8.310 nan 0.000 0.575 37 A N 2.732 125.328 122.820 -0.373 0.000 2.363 37 A HA 0.570 4.890 4.320 0.001 0.000 0.270 37 A C 0.458 177.787 177.584 -0.426 0.000 1.121 37 A CA -0.533 51.217 52.037 -0.479 0.000 0.800 37 A CB 0.265 18.749 19.000 -0.860 0.000 1.052 37 A HN 0.762 nan 8.150 nan 0.000 0.493 38 H N 1.377 120.351 119.070 -0.161 0.000 2.517 38 H HA 0.461 5.018 4.556 0.000 0.000 0.317 38 H C -0.126 175.357 175.328 0.259 0.000 1.080 38 H CA -0.125 55.943 56.048 0.034 0.000 1.301 38 H CB 0.948 30.727 29.762 0.029 0.000 1.425 38 H HN 0.445 nan 8.280 nan 0.000 0.471 39 S N 3.146 119.035 115.700 0.316 0.000 2.533 39 S HA 0.071 4.541 4.470 0.001 0.000 0.282 39 S C 1.568 176.212 174.600 0.074 0.000 1.304 39 S CA -0.629 57.696 58.200 0.209 0.000 1.063 39 S CB -0.364 62.916 63.200 0.133 0.000 0.881 39 S HN 0.693 nan 8.310 nan 0.000 0.493 40 I N 2.963 123.536 120.570 0.004 0.000 3.793 40 I HA 0.379 4.549 4.170 0.001 0.000 0.315 40 I C -0.529 175.618 176.117 0.049 0.000 1.275 40 I CA -0.270 61.060 61.300 0.051 0.000 1.214 40 I CB 0.218 38.242 38.000 0.039 0.000 1.018 40 I HN 0.221 nan 8.210 nan 0.000 0.439 41 V N 1.921 121.848 119.914 0.022 0.000 2.409 41 V HA 0.396 4.516 4.120 0.001 0.000 0.291 41 V C -0.489 175.620 176.094 0.025 0.000 1.020 41 V CA -0.393 61.918 62.300 0.018 0.000 0.848 41 V CB 1.477 33.284 31.823 -0.026 0.000 0.990 41 V HN 0.253 nan 8.190 nan 0.000 0.430 42 E N 3.181 123.407 120.200 0.044 0.000 2.165 42 E HA 0.499 4.850 4.350 0.001 0.000 0.266 42 E C -1.274 175.353 176.600 0.045 0.000 0.889 42 E CA -0.417 56.008 56.400 0.041 0.000 0.756 42 E CB 1.728 31.456 29.700 0.046 0.000 1.131 42 E HN 0.674 nan 8.360 nan 0.000 0.411 43 C N 2.479 121.799 119.300 0.033 0.000 2.329 43 C HA 0.388 4.849 4.460 0.001 0.000 0.329 43 C C -0.279 174.724 174.990 0.022 0.000 1.275 43 C CA -0.790 58.247 59.018 0.033 0.000 1.726 43 C CB 0.461 28.212 27.740 0.018 0.000 2.291 43 C HN 0.670 nan 8.230 nan 0.000 0.514 44 D N 3.968 124.381 120.400 0.022 0.000 2.441 44 D HA 0.306 4.946 4.640 0.001 0.000 0.231 44 D C -1.381 174.913 176.300 -0.011 0.000 1.073 44 D CA -1.954 52.052 54.000 0.009 0.000 0.850 44 D CB 1.688 42.498 40.800 0.016 0.000 1.062 44 D HN 0.233 nan 8.370 nan 0.000 0.524 45 P HA -0.107 nan 4.420 nan 0.000 0.220 45 P C 1.430 178.696 177.300 -0.058 0.000 1.152 45 P CA 0.225 63.280 63.100 -0.076 0.000 0.812 45 P CB 0.751 32.406 31.700 -0.076 0.000 0.792 46 V N 0.559 120.455 119.914 -0.029 0.000 2.488 46 V HA -0.031 4.089 4.120 0.001 0.000 0.246 46 V C 2.469 178.555 176.094 -0.014 0.000 1.046 46 V CA 1.330 63.618 62.300 -0.020 0.000 1.053 46 V CB -0.722 31.095 31.823 -0.010 0.000 0.679 46 V HN -0.023 nan 8.190 nan 0.000 0.458 47 R N -0.152 120.343 120.500 -0.007 0.000 2.276 47 R HA 0.066 4.406 4.340 0.001 0.000 0.203 47 R C 0.511 176.815 176.300 0.008 0.000 1.017 47 R CA 0.174 56.274 56.100 0.000 0.000 1.010 47 R CB -0.128 30.174 30.300 0.004 0.000 0.900 47 R HN 0.459 nan 8.270 nan 0.000 0.469 48 K N 1.164 121.565 120.400 0.001 0.000 3.150 48 K HA -0.199 4.121 4.320 0.001 0.000 0.267 48 K C -0.615 176.034 176.600 0.083 0.000 1.028 48 K CA 0.685 56.982 56.287 0.017 0.000 0.753 48 K CB -1.054 31.455 32.500 0.015 0.000 1.288 48 K HN 0.326 nan 8.250 nan 0.000 0.473 49 E N 0.435 120.683 120.200 0.080 0.000 2.266 49 E HA 0.502 4.852 4.350 0.001 0.000 0.268 49 E C -1.478 175.211 176.600 0.148 0.000 0.879 49 E CA -0.903 55.569 56.400 0.121 0.000 0.762 49 E CB 2.336 32.073 29.700 0.062 0.000 1.199 49 E HN 0.076 nan 8.360 nan 0.000 0.422 50 V N 2.792 122.850 119.914 0.240 0.000 2.448 50 V HA 0.600 4.720 4.120 0.001 0.000 0.295 50 V C -1.212 175.016 176.094 0.224 0.000 1.025 50 V CA -0.180 62.251 62.300 0.220 0.000 0.859 50 V CB 1.710 33.677 31.823 0.239 0.000 0.988 50 V HN 0.556 nan 8.190 nan 0.000 0.431 51 S N 5.169 120.954 115.700 0.140 0.000 2.552 51 S HA 0.759 5.229 4.470 0.001 0.000 0.314 51 S C -1.043 173.620 174.600 0.105 0.000 1.099 51 S CA -0.495 57.769 58.200 0.107 0.000 1.070 51 S CB 1.383 64.616 63.200 0.054 0.000 0.998 51 S HN 0.812 nan 8.310 nan 0.000 0.474 52 V N 6.105 126.092 119.914 0.122 0.000 2.384 52 V HA 0.506 4.626 4.120 0.001 0.000 0.287 52 V C 0.455 176.599 176.094 0.083 0.000 1.020 52 V CA -0.896 61.471 62.300 0.110 0.000 0.850 52 V CB 1.452 33.364 31.823 0.150 0.000 0.987 52 V HN 0.807 nan 8.190 nan 0.000 0.436 53 R N 2.478 123.024 120.500 0.077 0.000 2.351 53 R HA 0.193 4.533 4.340 0.001 0.000 0.318 53 R C 1.035 177.379 176.300 0.074 0.000 1.055 53 R CA 0.539 56.683 56.100 0.073 0.000 0.968 53 R CB 0.869 31.225 30.300 0.092 0.000 0.974 53 R HN 0.958 nan 8.270 nan 0.000 0.439 54 T N 0.009 114.599 114.554 0.060 0.000 3.069 54 T HA 0.332 4.682 4.350 0.001 0.000 0.252 54 T C 0.699 175.429 174.700 0.050 0.000 1.053 54 T CA 0.180 62.314 62.100 0.057 0.000 0.964 54 T CB 0.749 69.647 68.868 0.050 0.000 1.005 54 T HN 0.646 nan 8.240 nan 0.000 0.532 55 G N -1.084 107.745 108.800 0.048 0.000 2.317 55 G HA2 0.544 4.504 3.960 0.001 0.000 0.293 55 G HA3 0.544 4.504 3.960 0.001 0.000 0.293 55 G C -0.029 174.890 174.900 0.032 0.000 1.287 55 G CA -0.095 45.029 45.100 0.040 0.000 0.850 55 G HN 1.228 nan 8.290 nan 0.000 0.515 56 G N -1.523 107.290 108.800 0.022 0.000 2.693 56 G HA2 0.310 4.270 3.960 0.001 0.000 0.226 56 G HA3 0.310 4.270 3.960 0.001 0.000 0.226 56 G C 0.289 175.194 174.900 0.009 0.000 1.354 56 G CA 0.730 45.838 45.100 0.013 0.000 0.873 56 G HN 2.001 nan 8.290 nan 0.000 0.562 57 L N -3.297 117.927 121.223 0.001 0.000 2.606 57 L HA 0.937 5.278 4.340 0.001 0.000 0.255 57 L C 2.130 178.992 176.870 -0.014 0.000 1.501 57 L CA 0.004 54.836 54.840 -0.013 0.000 1.593 57 L CB 0.004 42.053 42.059 -0.017 0.000 2.049 57 L HN 1.464 nan 8.230 nan 0.000 0.576 58 A N 0.457 123.262 122.820 -0.024 0.000 1.841 58 A HA -0.155 4.166 4.320 0.001 0.000 0.214 58 A C 1.668 179.248 177.584 -0.007 0.000 1.195 58 A CA 1.762 53.787 52.037 -0.020 0.000 0.611 58 A CB -1.049 17.935 19.000 -0.027 0.000 0.835 58 A HN 0.954 nan 8.150 nan 0.000 0.443 59 D N -1.314 119.082 120.400 -0.008 0.000 2.340 59 D HA 0.093 4.734 4.640 0.001 0.000 0.220 59 D C 0.411 176.711 176.300 -0.002 0.000 1.039 59 D CA 0.417 54.414 54.000 -0.004 0.000 0.866 59 D CB -0.007 40.790 40.800 -0.005 0.000 0.913 59 D HN 0.388 nan 8.370 nan 0.000 0.523 60 K N -0.012 120.388 120.400 -0.001 0.000 2.575 60 K HA 0.334 4.654 4.320 0.001 0.000 0.255 60 K C -1.831 174.771 176.600 0.004 0.000 0.953 60 K CA -0.387 55.901 56.287 0.001 0.000 0.840 60 K CB 1.565 34.064 32.500 -0.001 0.000 1.303 60 K HN 0.053 nan 8.250 nan 0.000 0.438 61 S N 1.403 117.107 115.700 0.006 0.000 2.570 61 S HA 0.592 5.062 4.470 0.001 0.000 0.270 61 S C -1.248 173.357 174.600 0.010 0.000 1.149 61 S CA -0.681 57.526 58.200 0.012 0.000 0.837 61 S CB 1.947 65.159 63.200 0.020 0.000 1.124 61 S HN 0.336 nan 8.310 nan 0.000 0.465 62 S N 1.074 116.782 115.700 0.014 0.000 2.525 62 S HA 0.734 5.205 4.470 0.001 0.000 0.290 62 S C -0.364 174.245 174.600 0.015 0.000 1.152 62 S CA -0.830 57.376 58.200 0.009 0.000 1.072 62 S CB 0.823 64.029 63.200 0.011 0.000 1.027 62 S HN 0.672 nan 8.310 nan 0.000 0.500 63 R N 1.170 121.672 120.500 0.003 0.000 2.836 63 R HA 0.536 4.876 4.340 0.001 0.000 0.269 63 R C -1.220 175.064 176.300 -0.026 0.000 1.010 63 R CA -1.052 55.051 56.100 0.005 0.000 0.930 63 R CB 1.504 31.808 30.300 0.006 0.000 1.218 63 R HN 0.368 nan 8.270 nan 0.000 0.473 64 K N 1.711 122.098 120.400 -0.023 0.000 2.426 64 K HA 0.319 4.639 4.320 0.001 0.000 0.254 64 K C -0.844 175.645 176.600 -0.184 0.000 0.936 64 K CA -0.441 55.770 56.287 -0.128 0.000 0.801 64 K CB 2.368 34.843 32.500 -0.041 0.000 1.139 64 K HN 0.797 nan 8.250 nan 0.000 0.424 65 T N -0.173 114.161 114.554 -0.367 0.000 2.856 65 T HA 0.678 5.028 4.350 0.001 0.000 0.283 65 T C -0.697 173.675 174.700 -0.546 0.000 1.008 65 T CA -0.615 61.325 62.100 -0.267 0.000 0.997 65 T CB 0.693 69.474 68.868 -0.145 0.000 0.992 65 T HN 0.360 nan 8.240 nan 0.000 0.454 66 Y N 0.099 120.369 120.300 -0.050 0.000 2.477 66 Y HA 0.560 5.110 4.550 0.001 0.000 0.347 66 Y C 0.430 176.265 175.900 -0.108 0.000 0.981 66 Y CA -1.001 56.991 58.100 -0.179 0.000 1.033 66 Y CB 2.710 41.145 38.460 -0.043 0.000 1.245 66 Y HN 0.693 nan 8.280 nan 0.000 0.455 67 T N 3.997 118.508 114.554 -0.073 0.000 2.794 67 T HA 0.618 4.969 4.350 0.001 0.000 0.280 67 T C -0.947 173.600 174.700 -0.255 0.000 0.987 67 T CA -0.412 61.668 62.100 -0.033 0.000 0.993 67 T CB 0.232 69.098 68.868 -0.004 0.000 0.939 67 T HN 0.327 nan 8.240 nan 0.000 0.449 68 F N 0.308 120.329 119.950 0.119 0.000 2.679 68 F HA 0.391 4.918 4.527 0.001 0.000 0.341 68 F C 1.474 177.280 175.800 0.010 0.000 1.095 68 F CA -1.073 56.967 58.000 0.065 0.000 1.004 68 F CB 1.077 40.116 39.000 0.066 0.000 1.388 68 F HN 0.415 nan 8.300 nan 0.000 0.505 69 D N 0.301 120.832 120.400 0.219 0.000 2.144 69 D HA -0.028 4.612 4.640 0.001 0.000 0.200 69 D C 0.172 176.501 176.300 0.049 0.000 0.978 69 D CA 1.854 55.914 54.000 0.099 0.000 0.833 69 D CB 0.194 41.046 40.800 0.088 0.000 0.961 69 D HN 0.262 nan 8.370 nan 0.000 0.470 70 M N -0.412 119.208 119.600 0.033 0.000 2.520 70 M HA 0.299 4.780 4.480 0.001 0.000 0.283 70 M C -1.171 174.984 176.300 -0.242 0.000 1.237 70 M CA -0.934 54.263 55.300 -0.172 0.000 0.885 70 M CB 3.654 36.091 32.600 -0.271 0.000 1.727 70 M HN -0.292 nan 8.290 nan 0.000 0.468 71 V N -0.932 118.721 119.914 -0.435 0.000 2.709 71 V HA 0.757 4.877 4.120 0.001 0.000 0.308 71 V C -1.687 174.077 176.094 -0.549 0.000 1.062 71 V CA -0.557 61.549 62.300 -0.322 0.000 0.901 71 V CB 1.796 33.575 31.823 -0.073 0.000 1.003 71 V HN 0.719 nan 8.190 nan 0.000 0.425 72 F N 3.166 123.115 119.950 -0.002 0.000 2.434 72 F HA 0.797 5.324 4.527 0.001 0.000 0.355 72 F C 1.119 176.910 175.800 -0.015 0.000 1.115 72 F CA -0.226 57.774 58.000 -0.001 0.000 1.010 72 F CB 1.768 40.769 39.000 0.002 0.000 1.234 72 F HN 0.909 nan 8.300 nan 0.000 0.439 73 G N 0.932 109.802 108.800 0.117 0.000 2.651 73 G HA2 0.362 4.322 3.960 0.001 0.000 0.260 73 G HA3 0.362 4.322 3.960 0.001 0.000 0.260 73 G C 0.993 175.916 174.900 0.038 0.000 1.216 73 G CA -0.120 45.012 45.100 0.053 0.000 0.913 73 G HN 0.830 nan 8.290 nan 0.000 0.535 74 A N -0.317 122.489 122.820 -0.023 0.000 2.084 74 A HA -0.077 4.244 4.320 0.001 0.000 0.221 74 A C 2.489 180.053 177.584 -0.033 0.000 1.161 74 A CA 2.553 54.548 52.037 -0.070 0.000 0.653 74 A CB -0.499 18.412 19.000 -0.149 0.000 0.802 74 A HN 1.289 nan 8.150 nan 0.000 0.457 75 S N -1.356 114.350 115.700 0.009 0.000 2.575 75 S HA 0.077 4.547 4.470 0.001 0.000 0.215 75 S C 0.623 175.254 174.600 0.051 0.000 0.966 75 S CA 0.414 58.630 58.200 0.027 0.000 0.911 75 S CB -0.702 62.519 63.200 0.034 0.000 0.780 75 S HN 0.329 nan 8.310 nan 0.000 0.514 76 T N 4.301 118.901 114.554 0.076 0.000 2.902 76 T HA 0.188 4.539 4.350 0.001 0.000 0.301 76 T C 0.075 174.820 174.700 0.075 0.000 1.012 76 T CA 0.024 62.189 62.100 0.108 0.000 1.151 76 T CB 0.352 69.329 68.868 0.182 0.000 0.946 76 T HN 0.171 nan 8.240 nan 0.000 0.542 77 K N 3.080 123.520 120.400 0.066 0.000 2.098 77 K HA 0.236 4.557 4.320 0.001 0.000 0.257 77 K C 1.597 178.214 176.600 0.027 0.000 0.999 77 K CA -0.705 55.616 56.287 0.057 0.000 0.924 77 K CB 0.741 33.263 32.500 0.037 0.000 1.028 77 K HN 0.506 nan 8.250 nan 0.000 0.466 78 Q N 0.692 120.507 119.800 0.025 0.000 2.112 78 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 78 Q C 1.771 177.752 176.000 -0.030 0.000 0.987 78 Q CA 1.393 57.174 55.803 -0.037 0.000 0.858 78 Q CB -0.362 28.305 28.738 -0.119 0.000 0.905 78 Q HN 0.506 nan 8.270 nan 0.000 0.420 79 I N 2.085 122.641 120.570 -0.024 0.000 2.264 79 I HA -0.245 3.925 4.170 0.001 0.000 0.248 79 I C 1.300 177.451 176.117 0.056 0.000 1.111 79 I CA 1.515 62.825 61.300 0.016 0.000 1.382 79 I CB -0.445 37.547 38.000 -0.013 0.000 1.060 79 I HN 0.067 nan 8.210 nan 0.000 0.418 80 D N -0.092 120.326 120.400 0.029 0.000 2.097 80 D HA -0.149 4.491 4.640 0.001 0.000 0.195 80 D C 2.408 178.687 176.300 -0.034 0.000 0.989 80 D CA 1.599 55.629 54.000 0.050 0.000 0.827 80 D CB -0.528 40.329 40.800 0.094 0.000 0.966 80 D HN 0.289 nan 8.370 nan 0.000 0.456 81 V N 0.485 120.274 119.914 -0.208 0.000 2.358 81 V HA -0.257 3.864 4.120 0.001 0.000 0.246 81 V C 2.223 178.204 176.094 -0.189 0.000 1.047 81 V CA 1.358 63.379 62.300 -0.465 0.000 1.035 81 V CB -0.675 30.862 31.823 -0.477 0.000 0.658 81 V HN 0.173 nan 8.190 nan 0.000 0.452 82 Y N 1.118 121.329 120.300 -0.149 0.000 2.114 82 Y HA -0.239 4.312 4.550 0.000 0.000 0.284 82 Y C 2.783 178.657 175.900 -0.044 0.000 1.143 82 Y CA 1.896 59.943 58.100 -0.088 0.000 1.135 82 Y CB -0.138 38.278 38.460 -0.074 0.000 0.980 82 Y HN 0.047 nan 8.280 nan 0.000 0.499 83 R N -0.401 120.105 120.500 0.010 0.000 2.091 83 R HA -0.151 4.190 4.340 0.001 0.000 0.238 83 R C 2.405 178.665 176.300 -0.066 0.000 1.136 83 R CA 1.900 57.982 56.100 -0.029 0.000 0.959 83 R CB -0.359 29.982 30.300 0.068 0.000 0.856 83 R HN 0.279 nan 8.270 nan 0.000 0.437 84 S N -0.349 115.355 115.700 0.005 0.000 2.377 84 S HA -0.076 4.394 4.470 0.001 0.000 0.223 84 S C 1.939 176.568 174.600 0.047 0.000 1.030 84 S CA 1.178 59.432 58.200 0.090 0.000 0.970 84 S CB 0.128 63.516 63.200 0.314 0.000 0.830 84 S HN 0.323 nan 8.310 nan 0.000 0.473 85 V N 0.777 120.678 119.914 -0.022 0.000 2.788 85 V HA 0.142 4.263 4.120 0.001 0.000 0.241 85 V C 1.720 177.725 176.094 -0.148 0.000 1.083 85 V CA 0.691 62.971 62.300 -0.033 0.000 1.103 85 V CB -0.152 31.698 31.823 0.044 0.000 0.800 85 V HN 0.319 nan 8.190 nan 0.000 0.476 86 V N -0.306 119.418 119.914 -0.315 0.000 2.599 86 V HA -0.117 4.003 4.120 0.001 0.000 0.245 86 V C 2.744 178.540 176.094 -0.497 0.000 1.046 86 V CA 1.608 63.658 62.300 -0.416 0.000 1.065 86 V CB -0.704 30.808 31.823 -0.518 0.000 0.703 86 V HN 0.721 nan 8.190 nan 0.000 0.464 87 C N 1.619 120.530 119.300 -0.647 0.000 2.398 87 C HA -0.105 4.356 4.460 0.001 0.000 0.276 87 C C 0.638 175.522 174.990 -0.177 0.000 1.222 87 C CA 2.015 60.803 59.018 -0.383 0.000 1.746 87 C CB -1.495 26.094 27.740 -0.252 0.000 2.039 87 C HN 0.442 nan 8.230 nan 0.000 0.470 88 P HA -0.072 nan 4.420 nan 0.000 0.215 88 P C 1.502 178.752 177.300 -0.085 0.000 1.153 88 P CA 1.629 64.675 63.100 -0.089 0.000 0.853 88 P CB -0.203 31.454 31.700 -0.071 0.000 0.788 89 I N -1.565 118.949 120.570 -0.093 0.000 2.252 89 I HA -0.211 3.960 4.170 0.001 0.000 0.245 89 I C 2.219 178.306 176.117 -0.049 0.000 1.102 89 I CA 0.970 62.230 61.300 -0.068 0.000 1.385 89 I CB -0.670 37.295 38.000 -0.058 0.000 1.064 89 I HN -0.090 nan 8.210 nan 0.000 0.414 90 L N 0.817 122.004 121.223 -0.060 0.000 2.079 90 L HA -0.247 4.093 4.340 0.001 0.000 0.210 90 L C 1.922 178.777 176.870 -0.025 0.000 1.081 90 L CA 1.969 56.794 54.840 -0.025 0.000 0.752 90 L CB -0.840 41.220 42.059 0.003 0.000 0.896 90 L HN 0.200 nan 8.230 nan 0.000 0.433 91 D N -0.471 119.906 120.400 -0.037 0.000 2.149 91 D HA -0.175 4.465 4.640 0.001 0.000 0.198 91 D C 2.073 178.368 176.300 -0.010 0.000 0.990 91 D CA 1.148 55.131 54.000 -0.027 0.000 0.839 91 D CB 0.016 40.796 40.800 -0.033 0.000 0.948 91 D HN 0.454 nan 8.370 nan 0.000 0.460 92 E N 0.370 120.557 120.200 -0.022 0.000 2.106 92 E HA -0.081 4.269 4.350 0.001 0.000 0.192 92 E C 2.445 179.107 176.600 0.103 0.000 0.984 92 E CA 0.293 56.691 56.400 -0.004 0.000 0.806 92 E CB -0.126 29.516 29.700 -0.097 0.000 0.750 92 E HN 0.170 nan 8.360 nan 0.000 0.458 93 V N 1.802 121.748 119.914 0.053 0.000 2.295 93 V HA -0.243 3.878 4.120 0.001 0.000 0.246 93 V C 2.436 178.552 176.094 0.036 0.000 1.049 93 V CA 1.481 63.814 62.300 0.055 0.000 1.024 93 V CB -0.450 31.386 31.823 0.021 0.000 0.648 93 V HN 0.198 nan 8.190 nan 0.000 0.447 94 I N -0.728 119.846 120.570 0.006 0.000 2.454 94 I HA -0.276 3.895 4.170 0.001 0.000 0.254 94 I C 2.274 178.397 176.117 0.009 0.000 1.156 94 I CA 1.563 62.850 61.300 -0.022 0.000 1.433 94 I CB -0.217 37.747 38.000 -0.060 0.000 1.082 94 I HN 0.292 nan 8.210 nan 0.000 0.432 95 M N -0.195 119.445 119.600 0.067 0.000 2.659 95 M HA 0.065 4.545 4.480 0.001 0.000 0.243 95 M C 1.327 177.664 176.300 0.061 0.000 1.111 95 M CA 0.904 56.269 55.300 0.107 0.000 1.070 95 M CB 0.100 32.831 32.600 0.218 0.000 1.525 95 M HN 0.466 nan 8.290 nan 0.000 0.517 96 G N -0.163 108.652 108.800 0.025 0.000 2.134 96 G HA2 -0.240 3.720 3.960 0.001 0.000 0.209 96 G HA3 -0.240 3.720 3.960 0.001 0.000 0.209 96 G C -0.352 174.436 174.900 -0.187 0.000 0.993 96 G CA -0.573 44.467 45.100 -0.102 0.000 0.669 96 G HN 0.428 nan 8.290 nan 0.000 0.519 97 Y N 0.565 120.844 120.300 -0.036 0.000 2.374 97 Y HA 0.584 5.134 4.550 0.000 0.000 0.322 97 Y C 0.845 176.726 175.900 -0.032 0.000 1.275 97 Y CA -0.845 57.237 58.100 -0.030 0.000 1.307 97 Y CB 0.822 39.269 38.460 -0.023 0.000 1.282 97 Y HN 0.065 nan 8.280 nan 0.000 0.509 98 N N 0.605 119.385 118.700 0.134 0.000 2.473 98 N HA 0.446 5.186 4.740 0.001 0.000 0.291 98 N C -1.391 174.165 175.510 0.077 0.000 1.083 98 N CA -0.196 52.895 53.050 0.068 0.000 0.951 98 N CB 1.440 39.945 38.487 0.030 0.000 1.164 98 N HN 0.475 nan 8.380 nan 0.000 0.480 99 C N 0.191 119.515 119.300 0.041 0.000 2.898 99 C HA 0.665 5.125 4.460 0.001 0.000 0.304 99 C C -0.041 174.945 174.990 -0.007 0.000 1.237 99 C CA -0.513 58.519 59.018 0.023 0.000 1.529 99 C CB 1.998 29.747 27.740 0.015 0.000 2.021 99 C HN 0.610 nan 8.230 nan 0.000 0.474 100 T N 2.425 116.966 114.554 -0.022 0.000 2.886 100 T HA 0.629 4.979 4.350 0.001 0.000 0.292 100 T C -0.914 173.730 174.700 -0.092 0.000 1.012 100 T CA -0.185 61.850 62.100 -0.108 0.000 0.982 100 T CB 0.896 69.657 68.868 -0.178 0.000 1.018 100 T HN 0.463 nan 8.240 nan 0.000 0.451 101 I N 3.129 123.619 120.570 -0.132 0.000 2.389 101 I HA 0.468 4.639 4.170 0.001 0.000 0.288 101 I C -0.936 175.110 176.117 -0.118 0.000 0.999 101 I CA -0.755 60.517 61.300 -0.046 0.000 1.129 101 I CB 1.229 39.228 38.000 -0.001 0.000 1.288 101 I HN 0.493 nan 8.210 nan 0.000 0.444 102 F N 4.254 124.253 119.950 0.081 0.000 2.399 102 F HA 0.654 5.181 4.527 0.000 0.000 0.334 102 F C 0.620 176.484 175.800 0.106 0.000 1.097 102 F CA -0.505 57.559 58.000 0.106 0.000 1.076 102 F CB 1.630 40.710 39.000 0.134 0.000 1.162 102 F HN 0.417 nan 8.300 nan 0.000 0.495 103 A N 3.663 126.659 122.820 0.293 0.000 2.304 103 A HA 0.629 4.949 4.320 0.001 0.000 0.323 103 A C -1.931 175.797 177.584 0.240 0.000 1.195 103 A CA -0.497 51.668 52.037 0.213 0.000 0.826 103 A CB 0.417 19.486 19.000 0.115 0.000 1.184 103 A HN 0.733 nan 8.150 nan 0.000 0.496 104 Y N 1.408 121.745 120.300 0.063 0.000 2.457 104 Y HA 0.616 5.166 4.550 0.001 0.000 0.343 104 Y C 0.129 175.992 175.900 -0.061 0.000 0.994 104 Y CA 0.430 58.524 58.100 -0.010 0.000 1.031 104 Y CB 1.934 40.374 38.460 -0.034 0.000 1.246 104 Y HN 1.433 nan 8.280 nan 0.000 0.449 105 G N 4.279 112.684 108.800 -0.659 0.000 2.352 105 G HA2 0.206 4.167 3.960 0.001 0.000 0.302 105 G HA3 0.206 4.167 3.960 0.001 0.000 0.302 105 G C -1.927 172.744 174.900 -0.382 0.000 1.370 105 G CA -0.816 44.043 45.100 -0.402 0.000 0.918 105 G HN 0.873 nan 8.290 nan 0.000 0.610 106 Q N -0.287 119.369 119.800 -0.240 0.000 2.394 106 Q HA 0.527 4.867 4.340 0.001 0.000 0.248 106 Q C -0.001 175.912 176.000 -0.145 0.000 0.992 106 Q CA 0.112 55.802 55.803 -0.189 0.000 0.888 106 Q CB 0.499 29.162 28.738 -0.125 0.000 1.257 106 Q HN 0.397 nan 8.270 nan 0.000 0.462 107 T N 1.850 116.328 114.554 -0.127 0.000 2.905 107 T HA 0.283 4.634 4.350 0.001 0.000 0.299 107 T C 1.007 175.664 174.700 -0.070 0.000 1.024 107 T CA 1.141 63.185 62.100 -0.092 0.000 1.151 107 T CB 0.007 68.828 68.868 -0.078 0.000 0.987 107 T HN 0.996 nan 8.240 nan 0.000 0.535 108 G N 2.481 111.246 108.800 -0.058 0.000 2.163 108 G HA2 -0.278 3.682 3.960 0.001 0.000 0.213 108 G HA3 -0.278 3.682 3.960 0.001 0.000 0.213 108 G C 0.758 175.619 174.900 -0.066 0.000 0.991 108 G CA 0.480 45.549 45.100 -0.051 0.000 0.653 108 G HN 0.993 nan 8.290 nan 0.000 0.518 109 T N -2.591 111.920 114.554 -0.071 0.000 3.010 109 T HA 0.506 4.857 4.350 0.001 0.000 0.257 109 T C 1.826 176.483 174.700 -0.071 0.000 1.020 109 T CA 1.367 63.417 62.100 -0.082 0.000 0.938 109 T CB 0.922 69.741 68.868 -0.082 0.000 1.049 109 T HN 2.103 nan 8.240 nan 0.000 0.522 110 G N 1.628 110.405 108.800 -0.037 0.000 2.155 110 G HA2 -0.175 3.785 3.960 0.001 0.000 0.135 110 G HA3 -0.175 3.785 3.960 0.001 0.000 0.135 110 G C 0.606 175.555 174.900 0.082 0.000 1.023 110 G CA 0.083 45.197 45.100 0.023 0.000 0.688 110 G HN 0.462 nan 8.290 nan 0.000 0.499 111 K N -0.345 120.077 120.400 0.038 0.000 2.026 111 K HA -0.042 4.278 4.320 0.001 0.000 0.208 111 K C 2.515 179.149 176.600 0.057 0.000 1.048 111 K CA 1.866 58.177 56.287 0.041 0.000 0.929 111 K CB -0.236 32.268 32.500 0.007 0.000 0.713 111 K HN 0.289 nan 8.250 nan 0.000 0.439 112 T N 1.108 115.697 114.554 0.059 0.000 2.821 112 T HA -0.110 4.240 4.350 0.001 0.000 0.267 112 T C 1.469 176.209 174.700 0.066 0.000 1.046 112 T CA 0.893 63.023 62.100 0.049 0.000 1.139 112 T CB -0.306 68.587 68.868 0.043 0.000 0.871 112 T HN 0.179 nan 8.240 nan 0.000 0.454 113 F N 2.172 122.105 119.950 -0.028 0.000 2.095 113 F HA -0.209 4.318 4.527 0.000 0.000 0.298 113 F C 2.448 178.226 175.800 -0.037 0.000 1.104 113 F CA 1.545 59.528 58.000 -0.029 0.000 1.232 113 F CB -0.662 38.320 39.000 -0.030 0.000 0.987 113 F HN 0.059 nan 8.300 nan 0.000 0.475 114 T N 0.865 115.513 114.554 0.157 0.000 2.708 114 T HA -0.182 4.168 4.350 0.001 0.000 0.266 114 T C 1.919 176.586 174.700 -0.054 0.000 1.037 114 T CA 1.721 63.844 62.100 0.039 0.000 1.146 114 T CB -0.160 68.748 68.868 0.067 0.000 0.865 114 T HN 0.158 nan 8.240 nan 0.000 0.435 115 M N 0.558 120.137 119.600 -0.035 0.000 2.334 115 M HA 0.156 4.636 4.480 0.001 0.000 0.266 115 M C 1.744 177.975 176.300 -0.116 0.000 1.082 115 M CA 1.294 56.561 55.300 -0.055 0.000 1.141 115 M CB -0.651 31.937 32.600 -0.020 0.000 1.380 115 M HN 0.361 nan 8.290 nan 0.000 0.440 116 E N -0.849 119.273 120.200 -0.131 0.000 2.444 116 E HA 0.393 4.743 4.350 0.001 0.000 0.203 116 E C 0.877 177.359 176.600 -0.196 0.000 0.847 116 E CA 0.372 56.678 56.400 -0.157 0.000 1.142 116 E CB 0.676 30.310 29.700 -0.111 0.000 1.125 116 E HN 0.407 nan 8.360 nan 0.000 0.521 117 G N 1.201 109.837 108.800 -0.274 0.000 2.627 117 G HA2 -0.188 3.772 3.960 0.001 0.000 0.214 117 G HA3 -0.188 3.772 3.960 0.001 0.000 0.214 117 G C -0.763 173.982 174.900 -0.258 0.000 1.331 117 G CA -0.253 44.563 45.100 -0.473 0.000 0.891 117 G HN 0.157 nan 8.290 nan 0.000 0.539 118 E N -0.791 119.276 120.200 -0.221 0.000 2.456 118 E HA 0.606 4.956 4.350 0.001 0.000 0.276 118 E C -0.540 176.063 176.600 0.004 0.000 0.981 118 E CA -1.218 55.162 56.400 -0.033 0.000 0.814 118 E CB 1.225 30.970 29.700 0.075 0.000 1.382 118 E HN 0.423 nan 8.360 nan 0.000 0.459 119 R N 0.545 121.082 120.500 0.061 0.000 2.349 119 R HA 0.395 4.736 4.340 0.001 0.000 0.299 119 R C -0.484 175.871 176.300 0.091 0.000 1.027 119 R CA -0.476 55.673 56.100 0.082 0.000 0.958 119 R CB 1.012 31.375 30.300 0.106 0.000 1.047 119 R HN 0.408 nan 8.270 nan 0.000 0.468 120 S N 4.632 120.399 115.700 0.111 0.000 2.560 120 S HA 0.145 4.615 4.470 0.001 0.000 0.284 120 S C -1.826 172.850 174.600 0.126 0.000 1.327 120 S CA -0.724 57.565 58.200 0.149 0.000 1.055 120 S CB 0.234 63.602 63.200 0.281 0.000 0.868 120 S HN 0.391 nan 8.310 nan 0.000 0.506 121 P HA 0.136 nan 4.420 nan 0.000 0.270 121 P C 0.154 177.483 177.300 0.049 0.000 1.223 121 P CA -0.062 63.080 63.100 0.069 0.000 0.785 121 P CB 0.119 31.853 31.700 0.058 0.000 0.923 122 N N 0.661 119.381 118.700 0.034 0.000 2.747 122 N HA -0.206 4.535 4.740 0.001 0.000 0.249 122 N C -0.512 174.998 175.510 0.000 0.000 1.107 122 N CA 1.282 54.340 53.050 0.013 0.000 0.707 122 N CB -1.878 36.610 38.487 0.003 0.000 1.054 122 N HN 0.633 nan 8.380 nan 0.000 0.555 123 E N -1.400 118.810 120.200 0.016 0.000 2.328 123 E HA -0.340 4.010 4.350 0.001 0.000 0.233 123 E C 0.652 177.228 176.600 -0.039 0.000 1.219 123 E CA 0.891 57.295 56.400 0.006 0.000 0.717 123 E CB -1.002 28.699 29.700 0.001 0.000 1.210 123 E HN 0.740 nan 8.360 nan 0.000 0.381 124 E N -0.582 119.582 120.200 -0.059 0.000 2.110 124 E HA -0.138 4.212 4.350 0.001 0.000 0.193 124 E C 0.015 176.367 176.600 -0.413 0.000 0.988 124 E CA 1.096 57.347 56.400 -0.248 0.000 0.804 124 E CB 0.286 29.812 29.700 -0.291 0.000 0.745 124 E HN 0.366 nan 8.360 nan 0.000 0.458 125 Y N -0.478 119.798 120.300 -0.040 0.000 2.536 125 Y HA 0.203 4.754 4.550 0.000 0.000 0.347 125 Y C 0.438 176.287 175.900 -0.086 0.000 1.000 125 Y CA -1.010 57.049 58.100 -0.069 0.000 1.051 125 Y CB 1.689 40.102 38.460 -0.078 0.000 1.259 125 Y HN -0.160 nan 8.280 nan 0.000 0.468 126 T N -1.459 113.121 114.554 0.044 0.000 2.766 126 T HA -0.021 4.329 4.350 0.001 0.000 0.295 126 T C 1.134 175.765 174.700 -0.115 0.000 1.024 126 T CA -0.563 61.498 62.100 -0.066 0.000 1.018 126 T CB 0.549 69.333 68.868 -0.140 0.000 1.002 126 T HN 0.936 nan 8.240 nan 0.000 0.532 127 W N 1.444 122.583 121.300 -0.268 0.000 2.363 127 W HA -0.096 4.564 4.660 0.001 0.000 0.296 127 W C 1.195 177.595 176.519 -0.198 0.000 1.212 127 W CA 1.276 58.446 57.345 -0.291 0.000 1.260 127 W CB -0.910 28.215 29.460 -0.558 0.000 1.131 127 W HN 0.867 nan 8.180 nan 0.000 0.530 128 E N 0.854 120.338 120.200 -1.193 0.000 2.204 128 E HA -0.173 4.177 4.350 0.001 0.000 0.194 128 E C 1.361 177.520 176.600 -0.735 0.000 0.989 128 E CA 1.355 56.956 56.400 -1.331 0.000 0.824 128 E CB -0.372 28.557 29.700 -1.285 0.000 0.756 128 E HN 0.495 nan 8.360 nan 0.000 0.477 129 E N 0.680 120.602 120.200 -0.462 0.000 2.498 129 E HA 0.009 4.359 4.350 0.001 0.000 0.203 129 E C -0.153 176.217 176.600 -0.384 0.000 1.013 129 E CA -0.267 55.940 56.400 -0.322 0.000 0.927 129 E CB 0.455 30.069 29.700 -0.143 0.000 1.012 129 E HN 0.057 nan 8.360 nan 0.000 0.482 130 D N 2.033 122.232 120.400 -0.335 0.000 2.382 130 D HA -0.014 4.626 4.640 0.001 0.000 0.259 130 D C -1.416 174.615 176.300 -0.447 0.000 1.224 130 D CA -1.735 52.012 54.000 -0.422 0.000 0.894 130 D CB 1.258 41.974 40.800 -0.140 0.000 1.127 130 D HN -0.010 nan 8.370 nan 0.000 0.487 131 P HA -0.077 nan 4.420 nan 0.000 0.228 131 P C 1.334 178.502 177.300 -0.220 0.000 1.151 131 P CA 0.577 63.462 63.100 -0.358 0.000 0.770 131 P CB 0.353 31.854 31.700 -0.333 0.000 0.786 132 L N -1.301 119.802 121.223 -0.200 0.000 2.592 132 L HA 0.221 4.562 4.340 0.001 0.000 0.227 132 L C 1.236 177.932 176.870 -0.291 0.000 1.127 132 L CA -0.473 54.257 54.840 -0.184 0.000 0.884 132 L CB -0.517 41.502 42.059 -0.067 0.000 1.065 132 L HN -0.142 nan 8.230 nan 0.000 0.457 133 A N 0.516 123.206 122.820 -0.218 0.000 2.531 133 A HA 0.417 4.737 4.320 0.001 0.000 0.236 133 A C 0.794 178.230 177.584 -0.247 0.000 1.062 133 A CA 0.634 52.560 52.037 -0.184 0.000 0.760 133 A CB 0.059 18.989 19.000 -0.115 0.000 0.995 133 A HN 0.296 nan 8.150 nan 0.000 0.501 134 G N 0.158 108.814 108.800 -0.240 0.000 2.736 134 G HA2 0.446 4.407 3.960 0.001 0.000 0.229 134 G HA3 0.446 4.407 3.960 0.001 0.000 0.229 134 G C 0.941 175.761 174.900 -0.134 0.000 1.380 134 G CA -0.242 44.725 45.100 -0.222 0.000 1.040 134 G HN 0.603 nan 8.290 nan 0.000 0.568 135 I N -0.120 120.401 120.570 -0.082 0.000 2.142 135 I HA -0.146 4.025 4.170 0.001 0.000 0.240 135 I C 2.707 178.798 176.117 -0.044 0.000 1.078 135 I CA 1.079 62.385 61.300 0.010 0.000 1.343 135 I CB -0.277 37.740 38.000 0.029 0.000 1.046 135 I HN 0.335 nan 8.210 nan 0.000 0.405 136 I N 1.020 121.497 120.570 -0.155 0.000 2.091 136 I HA -0.227 3.944 4.170 0.001 0.000 0.239 136 I C -0.291 175.723 176.117 -0.173 0.000 1.061 136 I CA 1.767 62.893 61.300 -0.291 0.000 1.317 136 I CB -1.874 35.747 38.000 -0.632 0.000 1.031 136 I HN 0.202 nan 8.210 nan 0.000 0.401 137 P HA -0.148 nan 4.420 nan 0.000 0.216 137 P C 1.488 178.886 177.300 0.163 0.000 1.153 137 P CA 1.601 64.743 63.100 0.070 0.000 0.848 137 P CB -0.189 31.596 31.700 0.142 0.000 0.787 138 R N -0.546 119.925 120.500 -0.048 0.000 2.091 138 R HA -0.067 4.274 4.340 0.001 0.000 0.238 138 R C 2.456 178.653 176.300 -0.171 0.000 1.136 138 R CA 2.016 57.953 56.100 -0.272 0.000 0.959 138 R CB -1.281 28.573 30.300 -0.743 0.000 0.856 138 R HN 0.211 nan 8.270 nan 0.000 0.437 139 T N 1.348 115.900 114.554 -0.003 0.000 2.708 139 T HA -0.099 4.252 4.350 0.001 0.000 0.266 139 T C 1.661 176.449 174.700 0.147 0.000 1.037 139 T CA 0.975 63.167 62.100 0.152 0.000 1.146 139 T CB -0.107 68.855 68.868 0.156 0.000 0.865 139 T HN -0.016 nan 8.240 nan 0.000 0.435 140 L N 0.636 121.968 121.223 0.180 0.000 2.027 140 L HA -0.045 4.295 4.340 0.001 0.000 0.206 140 L C 2.340 179.462 176.870 0.420 0.000 1.074 140 L CA 1.605 56.608 54.840 0.272 0.000 0.745 140 L CB -1.346 40.889 42.059 0.293 0.000 0.898 140 L HN 0.418 nan 8.230 nan 0.000 0.433 141 H N -0.263 119.027 119.070 0.366 0.000 2.319 141 H HA -0.168 4.389 4.556 0.000 0.000 0.297 141 H C 1.905 177.371 175.328 0.230 0.000 1.097 141 H CA 1.717 57.967 56.048 0.336 0.000 1.285 141 H CB 0.465 30.304 29.762 0.128 0.000 1.368 141 H HN 0.330 nan 8.280 nan 0.000 0.495 142 Q N 0.329 120.257 119.800 0.215 0.000 2.297 142 Q HA -0.023 4.317 4.340 0.001 0.000 0.204 142 Q C 2.715 178.730 176.000 0.025 0.000 0.962 142 Q CA 0.377 56.259 55.803 0.131 0.000 0.879 142 Q CB -0.029 28.810 28.738 0.169 0.000 0.947 142 Q HN 0.591 nan 8.270 nan 0.000 0.462 143 I N -0.136 120.405 120.570 -0.048 0.000 2.179 143 I HA -0.267 3.904 4.170 0.001 0.000 0.242 143 I C 1.700 177.576 176.117 -0.401 0.000 1.088 143 I CA 1.172 62.305 61.300 -0.279 0.000 1.357 143 I CB -0.287 37.468 38.000 -0.409 0.000 1.051 143 I HN 0.053 nan 8.210 nan 0.000 0.409 144 F N 0.847 120.770 119.950 -0.045 0.000 2.186 144 F HA -0.184 4.343 4.527 0.000 0.000 0.299 144 F C 2.505 178.278 175.800 -0.045 0.000 1.090 144 F CA 1.190 59.203 58.000 0.022 0.000 1.307 144 F CB -0.548 38.502 39.000 0.083 0.000 1.019 144 F HN -0.010 nan 8.300 nan 0.000 0.489 145 E N 0.564 120.809 120.200 0.075 0.000 2.047 145 E HA -0.137 4.213 4.350 0.001 0.000 0.191 145 E C 2.053 178.652 176.600 -0.002 0.000 0.987 145 E CA 1.238 57.657 56.400 0.032 0.000 0.799 145 E CB -0.176 29.541 29.700 0.028 0.000 0.752 145 E HN 0.220 nan 8.360 nan 0.000 0.449 146 K N -0.565 119.805 120.400 -0.051 0.000 2.147 146 K HA -0.068 4.252 4.320 0.001 0.000 0.205 146 K C 0.620 177.148 176.600 -0.120 0.000 1.049 146 K CA 0.626 56.868 56.287 -0.075 0.000 0.936 146 K CB 0.115 32.561 32.500 -0.090 0.000 0.722 146 K HN 0.051 nan 8.250 nan 0.000 0.446 147 L N 0.422 121.509 121.223 -0.226 0.000 2.818 147 L HA 0.064 4.404 4.340 0.001 0.000 0.243 147 L C 1.677 178.536 176.870 -0.019 0.000 1.185 147 L CA 0.892 55.559 54.840 -0.288 0.000 0.988 147 L CB -0.143 41.344 42.059 -0.954 0.000 1.292 147 L HN 0.038 nan 8.230 nan 0.000 0.519 148 T N 0.439 115.023 114.554 0.049 0.000 2.788 148 T HA -0.114 4.236 4.350 0.001 0.000 0.268 148 T C 0.787 175.569 174.700 0.137 0.000 1.044 148 T CA 1.973 64.159 62.100 0.143 0.000 1.139 148 T CB 0.059 68.990 68.868 0.106 0.000 0.867 148 T HN 0.529 nan 8.240 nan 0.000 0.454 149 D N -0.395 120.058 120.400 0.089 0.000 2.969 149 D HA 0.056 4.696 4.640 0.001 0.000 0.317 149 D C 0.459 176.794 176.300 0.057 0.000 1.650 149 D CA -0.334 53.713 54.000 0.078 0.000 0.789 149 D CB -1.421 39.416 40.800 0.063 0.000 1.277 149 D HN 0.405 nan 8.370 nan 0.000 0.463 150 N N 1.127 119.858 118.700 0.051 0.000 2.398 150 N HA 0.128 4.868 4.740 0.001 0.000 0.188 150 N C 1.568 177.103 175.510 0.042 0.000 1.122 150 N CA 0.859 53.929 53.050 0.034 0.000 0.866 150 N CB 0.072 38.566 38.487 0.012 0.000 0.970 150 N HN 0.401 nan 8.380 nan 0.000 0.462 151 G N -1.008 107.829 108.800 0.061 0.000 2.175 151 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 151 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 151 G C -0.212 174.733 174.900 0.075 0.000 0.982 151 G CA 0.417 45.554 45.100 0.062 0.000 0.641 151 G HN 0.449 nan 8.290 nan 0.000 0.527 152 T N 1.989 116.598 114.554 0.092 0.000 2.738 152 T HA 0.487 4.837 4.350 0.001 0.000 0.298 152 T C 0.198 175.039 174.700 0.236 0.000 0.962 152 T CA -0.248 61.923 62.100 0.118 0.000 0.972 152 T CB 1.309 70.219 68.868 0.069 0.000 0.928 152 T HN 0.409 nan 8.240 nan 0.000 0.474 153 E N 2.866 123.184 120.200 0.197 0.000 2.354 153 E HA 0.505 4.855 4.350 0.001 0.000 0.269 153 E C -0.428 176.344 176.600 0.287 0.000 1.036 153 E CA -0.346 56.175 56.400 0.201 0.000 0.876 153 E CB 0.676 30.427 29.700 0.086 0.000 1.009 153 E HN 0.648 nan 8.360 nan 0.000 0.416 154 F N -1.174 118.803 119.950 0.046 0.000 2.668 154 F HA 0.597 5.124 4.527 0.000 0.000 0.309 154 F C -0.998 174.833 175.800 0.052 0.000 1.117 154 F CA -1.061 56.965 58.000 0.042 0.000 0.951 154 F CB 1.195 40.199 39.000 0.005 0.000 1.323 154 F HN 0.314 nan 8.300 nan 0.000 0.451 155 S N 0.841 116.590 115.700 0.082 0.000 2.570 155 S HA 0.889 5.359 4.470 0.001 0.000 0.286 155 S C -1.627 173.061 174.600 0.148 0.000 1.099 155 S CA -0.767 57.427 58.200 -0.010 0.000 0.913 155 S CB 1.770 64.940 63.200 -0.050 0.000 1.085 155 S HN 0.823 nan 8.310 nan 0.000 0.480 156 V N 1.978 121.952 119.914 0.101 0.000 2.495 156 V HA 0.603 4.724 4.120 0.001 0.000 0.298 156 V C -0.472 175.649 176.094 0.045 0.000 1.031 156 V CA -0.623 61.738 62.300 0.102 0.000 0.871 156 V CB 1.536 33.414 31.823 0.091 0.000 0.988 156 V HN 0.945 nan 8.190 nan 0.000 0.432 157 K N 3.107 123.532 120.400 0.042 0.000 2.422 157 K HA 0.821 5.141 4.320 0.001 0.000 0.251 157 K C -1.189 175.403 176.600 -0.013 0.000 0.933 157 K CA -0.769 55.515 56.287 -0.005 0.000 0.798 157 K CB 2.766 35.254 32.500 -0.019 0.000 1.238 157 K HN 0.596 nan 8.250 nan 0.000 0.428 158 V N -1.296 118.580 119.914 -0.063 0.000 2.823 158 V HA 0.834 4.954 4.120 0.001 0.000 0.312 158 V C -0.545 175.388 176.094 -0.269 0.000 1.072 158 V CA -0.631 61.557 62.300 -0.186 0.000 0.937 158 V CB 1.653 33.373 31.823 -0.172 0.000 1.013 158 V HN 0.894 nan 8.190 nan 0.000 0.430 159 S N 3.372 118.824 115.700 -0.414 0.000 2.588 159 S HA 0.869 5.339 4.470 0.001 0.000 0.275 159 S C -1.331 172.988 174.600 -0.468 0.000 1.130 159 S CA -0.771 57.231 58.200 -0.331 0.000 0.855 159 S CB 1.942 65.040 63.200 -0.171 0.000 1.116 159 S HN 1.612 nan 8.310 nan 0.000 0.472 160 L N 2.141 123.205 121.223 -0.265 0.000 2.485 160 L HA 0.674 5.015 4.340 0.001 0.000 0.260 160 L C -1.654 175.208 176.870 -0.013 0.000 0.998 160 L CA -0.664 54.083 54.840 -0.156 0.000 0.883 160 L CB 1.184 43.199 42.059 -0.075 0.000 1.196 160 L HN 0.851 nan 8.230 nan 0.000 0.443 161 L N 4.202 125.434 121.223 0.015 0.000 2.296 161 L HA 0.660 5.000 4.340 0.001 0.000 0.286 161 L C -0.647 176.301 176.870 0.131 0.000 1.023 161 L CA 0.306 55.184 54.840 0.065 0.000 0.812 161 L CB 1.362 43.440 42.059 0.032 0.000 1.223 161 L HN 0.654 nan 8.230 nan 0.000 0.421 162 E N 5.387 125.714 120.200 0.212 0.000 2.312 162 E HA 0.548 4.898 4.350 0.001 0.000 0.267 162 E C -1.326 175.494 176.600 0.367 0.000 0.894 162 E CA -0.734 55.836 56.400 0.283 0.000 0.773 162 E CB 2.719 32.623 29.700 0.340 0.000 1.241 162 E HN 0.496 nan 8.360 nan 0.000 0.432 163 I N 2.076 122.848 120.570 0.338 0.000 2.418 163 I HA 0.341 4.511 4.170 0.001 0.000 0.287 163 I C -1.311 175.038 176.117 0.387 0.000 1.008 163 I CA -0.856 60.653 61.300 0.349 0.000 1.104 163 I CB 1.119 39.273 38.000 0.256 0.000 1.264 163 I HN 0.475 nan 8.210 nan 0.000 0.438 164 Y N 5.913 126.421 120.300 0.346 0.000 2.361 164 Y HA 0.319 4.870 4.550 0.000 0.000 0.328 164 Y C 0.365 176.420 175.900 0.259 0.000 1.044 164 Y CA -0.851 57.387 58.100 0.230 0.000 1.085 164 Y CB 1.329 39.920 38.460 0.217 0.000 1.194 164 Y HN 0.696 nan 8.280 nan 0.000 0.438 165 N N 4.101 122.579 118.700 -0.371 0.000 2.721 165 N HA -0.224 4.516 4.740 0.001 0.000 0.249 165 N C -0.407 175.106 175.510 0.005 0.000 1.072 165 N CA 1.463 54.388 53.050 -0.209 0.000 0.710 165 N CB -0.418 37.949 38.487 -0.201 0.000 0.993 165 N HN 0.757 nan 8.380 nan 0.000 0.547 166 E N -2.633 117.594 120.200 0.045 0.000 3.170 166 E HA -0.247 4.103 4.350 0.001 0.000 0.284 166 E C -0.605 176.021 176.600 0.043 0.000 0.967 166 E CA 1.403 57.831 56.400 0.047 0.000 0.919 166 E CB -1.434 28.275 29.700 0.015 0.000 1.469 166 E HN 0.757 nan 8.360 nan 0.000 0.444 167 E N -0.056 120.208 120.200 0.106 0.000 2.212 167 E HA 0.618 4.969 4.350 0.001 0.000 0.270 167 E C 0.341 176.857 176.600 -0.139 0.000 0.956 167 E CA -0.806 55.572 56.400 -0.036 0.000 0.825 167 E CB 1.453 31.156 29.700 0.004 0.000 1.167 167 E HN -0.004 nan 8.360 nan 0.000 0.400 168 L N 2.176 123.139 121.223 -0.434 0.000 2.317 168 L HA 0.534 4.875 4.340 0.001 0.000 0.281 168 L C -0.860 175.592 176.870 -0.696 0.000 1.024 168 L CA -0.675 53.966 54.840 -0.331 0.000 0.810 168 L CB 0.519 42.470 42.059 -0.180 0.000 1.240 168 L HN 0.428 nan 8.230 nan 0.000 0.427 169 F N 0.283 120.291 119.950 0.096 0.000 2.563 169 F HA 0.348 4.876 4.527 0.001 0.000 0.316 169 F C -0.071 175.762 175.800 0.055 0.000 1.076 169 F CA -0.848 57.198 58.000 0.078 0.000 0.921 169 F CB 1.855 40.923 39.000 0.112 0.000 1.209 169 F HN 0.334 nan 8.300 nan 0.000 0.462 170 D N 2.736 123.248 120.400 0.186 0.000 2.329 170 D HA 0.249 4.889 4.640 0.001 0.000 0.232 170 D C 0.020 176.376 176.300 0.094 0.000 1.088 170 D CA -0.169 53.891 54.000 0.100 0.000 0.835 170 D CB 1.313 42.141 40.800 0.045 0.000 1.078 170 D HN 0.394 nan 8.370 nan 0.000 0.495 171 L N 3.960 125.229 121.223 0.077 0.000 2.628 171 L HA 0.179 4.519 4.340 0.001 0.000 0.229 171 L C 1.309 178.188 176.870 0.016 0.000 1.137 171 L CA 0.350 55.221 54.840 0.051 0.000 0.909 171 L CB -0.055 42.052 42.059 0.080 0.000 1.137 171 L HN 0.550 nan 8.230 nan 0.000 0.470 172 L N -1.472 119.750 121.223 -0.001 0.000 2.781 172 L HA 0.158 4.498 4.340 0.001 0.000 0.245 172 L C 0.927 177.787 176.870 -0.018 0.000 1.118 172 L CA 0.007 54.835 54.840 -0.020 0.000 0.918 172 L CB 0.371 42.399 42.059 -0.051 0.000 1.246 172 L HN 0.228 nan 8.230 nan 0.000 0.526 173 N N 2.558 121.253 118.700 -0.009 0.000 2.452 173 N HA 0.044 4.784 4.740 0.001 0.000 0.266 173 N C -1.615 173.892 175.510 -0.006 0.000 1.175 173 N CA -1.054 51.992 53.050 -0.006 0.000 0.945 173 N CB 1.307 39.795 38.487 0.002 0.000 1.063 173 N HN -0.076 nan 8.380 nan 0.000 0.472 174 P HA 0.048 nan 4.420 nan 0.000 0.235 174 P C 0.511 177.807 177.300 -0.006 0.000 1.177 174 P CA 0.474 63.569 63.100 -0.009 0.000 0.785 174 P CB 0.500 32.195 31.700 -0.008 0.000 0.885 175 S N 0.380 116.078 115.700 -0.003 0.000 2.336 175 S HA -0.009 4.462 4.470 0.001 0.000 0.216 175 S C 1.181 175.782 174.600 0.001 0.000 1.032 175 S CA 0.672 58.871 58.200 -0.001 0.000 0.973 175 S CB -0.740 62.460 63.200 0.000 0.000 0.888 175 S HN 0.356 nan 8.310 nan 0.000 0.455 176 S N 1.947 117.650 115.700 0.005 0.000 2.576 176 S HA 0.244 4.714 4.470 0.001 0.000 0.276 176 S C -0.524 174.081 174.600 0.009 0.000 1.339 176 S CA -0.777 57.429 58.200 0.010 0.000 1.039 176 S CB 0.654 63.865 63.200 0.018 0.000 0.902 176 S HN 0.337 nan 8.310 nan 0.000 0.516 177 D N 0.444 120.850 120.400 0.010 0.000 2.382 177 D HA 0.173 4.813 4.640 0.001 0.000 0.240 177 D C 1.548 177.863 176.300 0.025 0.000 1.146 177 D CA 0.073 54.075 54.000 0.004 0.000 0.897 177 D CB 0.964 41.764 40.800 -0.000 0.000 1.197 177 D HN 0.440 nan 8.370 nan 0.000 0.432 178 V N 0.951 120.866 119.914 0.001 0.000 2.392 178 V HA -0.236 3.884 4.120 0.001 0.000 0.249 178 V C 1.971 178.151 176.094 0.143 0.000 1.059 178 V CA 1.951 64.266 62.300 0.025 0.000 1.051 178 V CB -1.512 30.239 31.823 -0.120 0.000 0.658 178 V HN 0.633 nan 8.190 nan 0.000 0.455 179 S N -0.124 115.623 115.700 0.078 0.000 2.465 179 S HA -0.122 4.348 4.470 0.001 0.000 0.241 179 S C 0.883 175.648 174.600 0.276 0.000 1.000 179 S CA 0.774 59.074 58.200 0.167 0.000 0.964 179 S CB -0.864 62.373 63.200 0.062 0.000 0.763 179 S HN 0.731 nan 8.310 nan 0.000 0.512 180 E N 2.932 123.239 120.200 0.179 0.000 2.220 180 E HA 0.166 4.516 4.350 0.001 0.000 0.272 180 E C -0.086 176.523 176.600 0.016 0.000 1.099 180 E CA -0.047 56.407 56.400 0.090 0.000 0.907 180 E CB 0.346 30.078 29.700 0.052 0.000 1.022 180 E HN 0.344 nan 8.360 nan 0.000 0.428 181 R N 2.398 122.840 120.500 -0.096 0.000 2.643 181 R HA 0.239 4.580 4.340 0.001 0.000 0.270 181 R C 0.563 176.742 176.300 -0.202 0.000 1.061 181 R CA -0.109 55.800 56.100 -0.319 0.000 1.107 181 R CB 0.096 30.248 30.300 -0.247 0.000 0.999 181 R HN 0.396 nan 8.270 nan 0.000 0.460 182 L N 1.799 122.875 121.223 -0.245 0.000 2.358 182 L HA 0.395 4.735 4.340 0.001 0.000 0.268 182 L C 0.459 177.233 176.870 -0.161 0.000 1.032 182 L CA -0.780 53.975 54.840 -0.140 0.000 0.805 182 L CB 1.005 43.000 42.059 -0.107 0.000 1.253 182 L HN 0.333 nan 8.230 nan 0.000 0.452 183 Q N 1.570 121.288 119.800 -0.136 0.000 2.309 183 Q HA 0.604 4.944 4.340 0.001 0.000 0.264 183 Q C -0.918 174.825 176.000 -0.429 0.000 1.008 183 Q CA -0.457 55.171 55.803 -0.292 0.000 0.853 183 Q CB 2.990 31.573 28.738 -0.259 0.000 1.314 183 Q HN 0.483 nan 8.270 nan 0.000 0.448 184 M N 2.460 121.686 119.600 -0.624 0.000 2.456 184 M HA 0.646 5.126 4.480 0.001 0.000 0.324 184 M C -1.887 173.943 176.300 -0.783 0.000 1.124 184 M CA -0.420 54.595 55.300 -0.475 0.000 0.959 184 M CB 1.057 33.512 32.600 -0.241 0.000 1.692 184 M HN 0.624 nan 8.290 nan 0.000 0.444 185 F N 0.868 120.812 119.950 -0.010 0.000 2.601 185 F HA 0.410 4.938 4.527 0.001 0.000 0.309 185 F C -0.332 175.464 175.800 -0.006 0.000 1.089 185 F CA -0.980 57.016 58.000 -0.007 0.000 0.940 185 F CB 1.360 40.355 39.000 -0.008 0.000 1.273 185 F HN 0.488 nan 8.300 nan 0.000 0.450 186 D N 1.209 121.717 120.400 0.180 0.000 2.472 186 D HA -0.020 4.621 4.640 0.001 0.000 0.237 186 D C -0.515 175.842 176.300 0.095 0.000 1.141 186 D CA 0.491 54.552 54.000 0.102 0.000 0.875 186 D CB 0.688 41.533 40.800 0.075 0.000 1.192 186 D HN 0.382 nan 8.370 nan 0.000 0.450 187 D N 1.809 122.242 120.400 0.055 0.000 2.316 187 D HA 0.140 4.780 4.640 0.001 0.000 0.245 187 D C -1.782 174.530 176.300 0.020 0.000 1.171 187 D CA -2.079 51.942 54.000 0.035 0.000 0.856 187 D CB 1.525 42.338 40.800 0.023 0.000 1.090 187 D HN -0.033 nan 8.370 nan 0.000 0.476 188 P HA -0.042 nan 4.420 nan 0.000 0.220 188 P C 0.923 178.224 177.300 0.000 0.000 1.148 188 P CA 0.978 64.080 63.100 0.004 0.000 0.803 188 P CB 0.387 32.084 31.700 -0.005 0.000 0.782 189 R N -1.289 119.211 120.500 -0.001 0.000 2.100 189 R HA 0.103 4.443 4.340 0.001 0.000 0.220 189 R C 0.605 176.902 176.300 -0.005 0.000 1.091 189 R CA 0.706 56.804 56.100 -0.003 0.000 0.986 189 R CB -0.299 29.999 30.300 -0.004 0.000 0.888 189 R HN 0.204 nan 8.270 nan 0.000 0.444 190 N N 1.336 120.034 118.700 -0.004 0.000 2.518 190 N HA 0.114 4.854 4.740 0.001 0.000 0.254 190 N C -0.151 175.353 175.510 -0.010 0.000 0.979 190 N CA -0.270 52.774 53.050 -0.010 0.000 0.930 190 N CB 1.705 40.184 38.487 -0.012 0.000 1.152 190 N HN -0.061 nan 8.380 nan 0.000 0.505 191 K N 1.105 121.498 120.400 -0.012 0.000 2.504 191 K HA 0.009 4.330 4.320 0.001 0.000 0.195 191 K C 1.309 177.891 176.600 -0.030 0.000 1.036 191 K CA 0.441 56.721 56.287 -0.012 0.000 0.984 191 K CB 0.207 32.704 32.500 -0.005 0.000 0.788 191 K HN 0.402 nan 8.250 nan 0.000 0.488 192 R N -0.134 120.338 120.500 -0.047 0.000 2.317 192 R HA 0.072 4.412 4.340 0.001 0.000 0.208 192 R C 0.624 176.880 176.300 -0.073 0.000 0.914 192 R CA 0.029 56.078 56.100 -0.085 0.000 1.060 192 R CB 0.491 30.730 30.300 -0.102 0.000 1.015 192 R HN 0.037 nan 8.270 nan 0.000 0.498 193 G N -0.211 108.566 108.800 -0.038 0.000 2.471 193 G HA2 0.484 4.445 3.960 0.001 0.000 0.332 193 G HA3 0.484 4.445 3.960 0.001 0.000 0.332 193 G C -0.820 174.079 174.900 -0.001 0.000 1.176 193 G CA -0.418 44.669 45.100 -0.022 0.000 0.949 193 G HN 0.060 nan 8.290 nan 0.000 0.488 194 V N -1.784 118.135 119.914 0.008 0.000 3.074 194 V HA 0.739 4.860 4.120 0.001 0.000 0.314 194 V C -0.845 175.278 176.094 0.048 0.000 1.117 194 V CA -1.309 61.010 62.300 0.032 0.000 1.014 194 V CB 2.070 33.904 31.823 0.018 0.000 1.057 194 V HN 0.529 nan 8.190 nan 0.000 0.438 195 I N 2.557 123.183 120.570 0.093 0.000 2.406 195 I HA 0.524 4.695 4.170 0.001 0.000 0.290 195 I C -0.656 175.545 176.117 0.140 0.000 0.999 195 I CA -0.794 60.572 61.300 0.109 0.000 1.124 195 I CB 1.477 39.549 38.000 0.119 0.000 1.289 195 I HN 0.604 nan 8.210 nan 0.000 0.441 196 I N 5.994 126.614 120.570 0.084 0.000 2.337 196 I HA 0.211 4.381 4.170 0.001 0.000 0.285 196 I C 0.663 176.831 176.117 0.085 0.000 1.041 196 I CA -0.414 60.922 61.300 0.061 0.000 1.199 196 I CB 0.595 38.599 38.000 0.007 0.000 1.370 196 I HN 0.393 nan 8.210 nan 0.000 0.470 197 K N 5.261 125.760 120.400 0.164 0.000 2.430 197 K HA 0.257 4.578 4.320 0.001 0.000 0.280 197 K C 1.156 177.799 176.600 0.073 0.000 1.063 197 K CA 1.158 57.539 56.287 0.156 0.000 1.071 197 K CB 0.079 32.760 32.500 0.302 0.000 0.899 197 K HN 0.907 nan 8.250 nan 0.000 0.473 198 G N 3.162 111.989 108.800 0.045 0.000 2.232 198 G HA2 -0.242 3.718 3.960 0.001 0.000 0.226 198 G HA3 -0.242 3.718 3.960 0.001 0.000 0.226 198 G C -0.292 174.614 174.900 0.010 0.000 0.996 198 G CA -0.116 44.997 45.100 0.023 0.000 0.626 198 G HN 0.567 nan 8.290 nan 0.000 0.509 199 L N 2.709 123.937 121.223 0.008 0.000 2.562 199 L HA 0.419 4.760 4.340 0.001 0.000 0.271 199 L C 0.551 177.413 176.870 -0.013 0.000 1.167 199 L CA -0.178 54.660 54.840 -0.004 0.000 0.917 199 L CB 0.313 42.368 42.059 -0.007 0.000 1.187 199 L HN 0.222 nan 8.230 nan 0.000 0.482 200 E N 4.943 125.132 120.200 -0.020 0.000 2.344 200 E HA 0.094 4.444 4.350 0.001 0.000 0.270 200 E C -0.606 175.966 176.600 -0.047 0.000 1.021 200 E CA 0.043 56.426 56.400 -0.027 0.000 0.887 200 E CB 0.611 30.296 29.700 -0.024 0.000 0.997 200 E HN 0.567 nan 8.360 nan 0.000 0.429 201 E N 3.212 123.386 120.200 -0.044 0.000 2.133 201 E HA 0.325 4.676 4.350 0.001 0.000 0.274 201 E C -0.283 176.284 176.600 -0.055 0.000 0.930 201 E CA -0.407 55.958 56.400 -0.058 0.000 0.770 201 E CB 1.301 30.973 29.700 -0.047 0.000 1.104 201 E HN 0.339 nan 8.360 nan 0.000 0.403 202 I N 2.733 123.263 120.570 -0.066 0.000 2.321 202 I HA 0.125 4.296 4.170 0.001 0.000 0.291 202 I C 0.267 176.340 176.117 -0.073 0.000 0.998 202 I CA -0.429 60.838 61.300 -0.054 0.000 1.227 202 I CB 1.513 39.487 38.000 -0.043 0.000 1.368 202 I HN 0.342 nan 8.210 nan 0.000 0.466 203 T N 6.077 120.562 114.554 -0.116 0.000 2.814 203 T HA 0.186 4.536 4.350 0.001 0.000 0.297 203 T C 0.100 174.612 174.700 -0.313 0.000 0.956 203 T CA -0.281 61.669 62.100 -0.249 0.000 1.123 203 T CB 0.738 69.376 68.868 -0.383 0.000 0.902 203 T HN 0.216 nan 8.240 nan 0.000 0.528 204 V N 5.307 125.131 119.914 -0.150 0.000 2.304 204 V HA 0.174 4.294 4.120 0.001 0.000 0.269 204 V C 0.613 176.746 176.094 0.066 0.000 1.036 204 V CA -0.478 61.835 62.300 0.022 0.000 0.840 204 V CB 0.328 32.301 31.823 0.250 0.000 1.036 204 V HN 0.937 nan 8.190 nan 0.000 0.466 205 H N 2.961 122.095 119.070 0.106 0.000 2.436 205 H HA 0.073 4.629 4.556 0.000 0.000 0.294 205 H C 0.837 176.155 175.328 -0.017 0.000 1.048 205 H CA 1.214 57.293 56.048 0.053 0.000 1.353 205 H CB 0.219 29.978 29.762 -0.004 0.000 1.414 205 H HN 0.822 nan 8.280 nan 0.000 0.536 206 N N -1.656 116.955 118.700 -0.147 0.000 2.927 206 N HA 0.029 4.769 4.740 0.001 0.000 0.248 206 N C 0.360 175.310 175.510 -0.934 0.000 1.443 206 N CA -0.924 51.715 53.050 -0.684 0.000 0.870 206 N CB 1.142 39.462 38.487 -0.279 0.000 1.444 206 N HN -0.165 nan 8.380 nan 0.000 0.519 207 K N -0.299 119.435 120.400 -1.110 0.000 2.127 207 K HA -0.199 4.121 4.320 0.001 0.000 0.208 207 K C -0.269 176.351 176.600 0.033 0.000 1.047 207 K CA 1.879 57.909 56.287 -0.428 0.000 0.927 207 K CB -0.582 31.762 32.500 -0.261 0.000 0.716 207 K HN 0.653 nan 8.250 nan 0.000 0.450 208 D N 0.982 121.372 120.400 -0.017 0.000 2.363 208 D HA -0.044 4.596 4.640 0.001 0.000 0.226 208 D C 0.934 177.291 176.300 0.096 0.000 1.020 208 D CA 0.551 54.617 54.000 0.108 0.000 0.892 208 D CB 0.234 41.067 40.800 0.054 0.000 0.900 208 D HN 0.512 nan 8.370 nan 0.000 0.531 209 E N -0.352 119.875 120.200 0.044 0.000 2.452 209 E HA 0.017 4.368 4.350 0.001 0.000 0.197 209 E C 2.010 178.624 176.600 0.024 0.000 1.022 209 E CA -0.088 56.342 56.400 0.050 0.000 0.890 209 E CB 0.813 30.556 29.700 0.071 0.000 0.918 209 E HN 0.029 nan 8.360 nan 0.000 0.496 210 V N 0.978 120.905 119.914 0.022 0.000 2.233 210 V HA -0.300 3.820 4.120 0.001 0.000 0.247 210 V C 2.045 177.968 176.094 -0.285 0.000 1.050 210 V CA 1.929 64.177 62.300 -0.085 0.000 1.010 210 V CB -0.544 31.240 31.823 -0.065 0.000 0.637 210 V HN 0.308 nan 8.190 nan 0.000 0.444 211 Y N 0.435 120.357 120.300 -0.630 0.000 2.181 211 Y HA -0.265 4.285 4.550 0.001 0.000 0.288 211 Y C 2.780 178.484 175.900 -0.325 0.000 1.146 211 Y CA 2.244 59.904 58.100 -0.733 0.000 1.164 211 Y CB -0.298 37.594 38.460 -0.946 0.000 0.982 211 Y HN 0.279 nan 8.280 nan 0.000 0.515 212 Q N -0.082 119.639 119.800 -0.131 0.000 2.170 212 Q HA -0.178 4.162 4.340 0.001 0.000 0.203 212 Q C 2.171 178.086 176.000 -0.142 0.000 0.976 212 Q CA 1.832 57.566 55.803 -0.116 0.000 0.858 212 Q CB -0.245 28.484 28.738 -0.014 0.000 0.907 212 Q HN 0.620 nan 8.270 nan 0.000 0.433 213 I N 0.395 120.895 120.570 -0.116 0.000 2.179 213 I HA -0.326 3.844 4.170 0.001 0.000 0.242 213 I C 2.098 178.152 176.117 -0.105 0.000 1.088 213 I CA 1.013 62.268 61.300 -0.074 0.000 1.357 213 I CB -0.175 37.815 38.000 -0.017 0.000 1.051 213 I HN 0.275 nan 8.210 nan 0.000 0.409 214 L N 0.090 121.194 121.223 -0.198 0.000 2.046 214 L HA -0.202 4.138 4.340 0.001 0.000 0.208 214 L C 2.468 179.169 176.870 -0.282 0.000 1.077 214 L CA 1.370 56.075 54.840 -0.226 0.000 0.747 214 L CB -0.736 41.108 42.059 -0.358 0.000 0.896 214 L HN 0.259 nan 8.230 nan 0.000 0.432 215 E N 0.534 120.483 120.200 -0.418 0.000 2.097 215 E HA -0.278 4.072 4.350 0.001 0.000 0.196 215 E C 2.183 178.686 176.600 -0.161 0.000 1.000 215 E CA 1.469 57.682 56.400 -0.313 0.000 0.804 215 E CB -0.075 29.442 29.700 -0.303 0.000 0.740 215 E HN 0.450 nan 8.360 nan 0.000 0.454 216 K N -0.125 120.201 120.400 -0.123 0.000 2.097 216 K HA -0.105 4.215 4.320 0.001 0.000 0.206 216 K C 2.229 178.795 176.600 -0.056 0.000 1.049 216 K CA 1.085 57.328 56.287 -0.073 0.000 0.933 216 K CB -0.238 32.230 32.500 -0.053 0.000 0.717 216 K HN 0.163 nan 8.250 nan 0.000 0.442 217 G N 1.096 109.867 108.800 -0.048 0.000 2.404 217 G HA2 -0.255 3.705 3.960 0.001 0.000 0.215 217 G HA3 -0.255 3.705 3.960 0.001 0.000 0.215 217 G C 1.626 176.509 174.900 -0.029 0.000 1.174 217 G CA 0.880 45.972 45.100 -0.014 0.000 0.780 217 G HN 0.345 nan 8.290 nan 0.000 0.537 218 A N 1.154 123.937 122.820 -0.062 0.000 1.940 218 A HA 0.221 4.541 4.320 0.001 0.000 0.219 218 A C 2.780 180.330 177.584 -0.057 0.000 1.176 218 A CA 2.302 54.302 52.037 -0.060 0.000 0.631 218 A CB -0.701 18.246 19.000 -0.090 0.000 0.814 218 A HN 0.782 nan 8.150 nan 0.000 0.446 219 A N -0.499 122.283 122.820 -0.064 0.000 1.930 219 A HA -0.106 4.214 4.320 0.001 0.000 0.217 219 A C 2.108 179.650 177.584 -0.069 0.000 1.175 219 A CA 1.673 53.674 52.037 -0.060 0.000 0.627 219 A CB -0.340 18.627 19.000 -0.055 0.000 0.815 219 A HN 0.527 nan 8.150 nan 0.000 0.443 220 K N -0.813 119.546 120.400 -0.067 0.000 2.155 220 K HA -0.032 4.289 4.320 0.001 0.000 0.203 220 K C 2.249 178.771 176.600 -0.131 0.000 1.052 220 K CA 0.659 56.894 56.287 -0.086 0.000 0.948 220 K CB -0.108 32.357 32.500 -0.057 0.000 0.728 220 K HN 0.246 nan 8.250 nan 0.000 0.448 221 R N 0.287 120.734 120.500 -0.089 0.000 2.081 221 R HA -0.082 4.259 4.340 0.001 0.000 0.235 221 R C 2.184 178.404 176.300 -0.132 0.000 1.131 221 R CA 1.520 57.569 56.100 -0.085 0.000 0.960 221 R CB -0.770 29.531 30.300 0.001 0.000 0.856 221 R HN 0.220 nan 8.270 nan 0.000 0.436 222 T N 0.162 114.656 114.554 -0.100 0.000 2.746 222 T HA -0.160 4.190 4.350 0.001 0.000 0.267 222 T C 1.917 176.531 174.700 -0.143 0.000 1.039 222 T CA 2.054 64.096 62.100 -0.097 0.000 1.142 222 T CB -0.385 68.442 68.868 -0.068 0.000 0.866 222 T HN 0.446 nan 8.240 nan 0.000 0.444 223 T N 1.465 115.923 114.554 -0.160 0.000 2.777 223 T HA -0.011 4.340 4.350 0.001 0.000 0.266 223 T C 2.248 176.769 174.700 -0.299 0.000 1.040 223 T CA 1.523 63.511 62.100 -0.187 0.000 1.141 223 T CB -0.550 68.233 68.868 -0.141 0.000 0.868 223 T HN 0.316 nan 8.240 nan 0.000 0.444 224 A N 1.473 124.020 122.820 -0.455 0.000 1.917 224 A HA 0.142 4.463 4.320 0.001 0.000 0.219 224 A C 2.831 179.972 177.584 -0.739 0.000 1.182 224 A CA 2.354 53.885 52.037 -0.844 0.000 0.633 224 A CB -1.497 16.615 19.000 -1.480 0.000 0.819 224 A HN 0.842 nan 8.150 nan 0.000 0.448 225 A N -1.315 121.246 122.820 -0.431 0.000 1.930 225 A HA -0.059 4.262 4.320 0.001 0.000 0.217 225 A C 2.295 179.783 177.584 -0.161 0.000 1.175 225 A CA 2.227 54.151 52.037 -0.189 0.000 0.627 225 A CB -1.185 17.772 19.000 -0.072 0.000 0.815 225 A HN 0.445 nan 8.150 nan 0.000 0.443 226 T N 0.390 114.843 114.554 -0.168 0.000 2.746 226 T HA -0.058 4.292 4.350 0.001 0.000 0.267 226 T C 1.765 176.383 174.700 -0.137 0.000 1.039 226 T CA 1.482 63.508 62.100 -0.123 0.000 1.142 226 T CB -0.304 68.500 68.868 -0.107 0.000 0.866 226 T HN 0.369 nan 8.240 nan 0.000 0.444 227 L N -0.706 120.396 121.223 -0.202 0.000 2.179 227 L HA 0.228 4.569 4.340 0.001 0.000 0.208 227 L C 0.874 177.623 176.870 -0.202 0.000 1.096 227 L CA 0.724 55.448 54.840 -0.194 0.000 0.779 227 L CB -0.105 41.808 42.059 -0.243 0.000 0.922 227 L HN 0.235 nan 8.230 nan 0.000 0.443 228 M N -0.280 119.144 119.600 -0.293 0.000 2.321 228 M HA 0.243 4.723 4.480 0.001 0.000 0.315 228 M C -0.690 175.512 176.300 -0.164 0.000 1.052 228 M CA -0.229 54.872 55.300 -0.331 0.000 0.936 228 M CB 2.027 34.142 32.600 -0.808 0.000 1.639 228 M HN 0.022 nan 8.290 nan 0.000 0.433 229 N N 1.843 120.554 118.700 0.019 0.000 2.468 229 N HA 0.295 5.035 4.740 0.001 0.000 0.265 229 N C 0.403 176.005 175.510 0.153 0.000 1.199 229 N CA 0.072 53.175 53.050 0.088 0.000 0.928 229 N CB 0.589 39.147 38.487 0.118 0.000 1.059 229 N HN 0.935 nan 8.380 nan 0.000 0.467 230 A N 1.502 124.376 122.820 0.091 0.000 2.704 230 A HA -0.285 4.035 4.320 0.001 0.000 0.299 230 A C 0.926 178.581 177.584 0.118 0.000 1.507 230 A CA 0.808 52.896 52.037 0.086 0.000 0.776 230 A CB -2.364 16.676 19.000 0.068 0.000 1.027 230 A HN 0.922 nan 8.150 nan 0.000 0.475 231 Y N 1.404 121.667 120.300 -0.061 0.000 2.114 231 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 231 Y C 2.621 178.504 175.900 -0.028 0.000 1.165 231 Y CA 3.202 61.217 58.100 -0.141 0.000 1.148 231 Y CB -0.260 37.999 38.460 -0.336 0.000 0.972 231 Y HN 0.942 nan 8.280 nan 0.000 0.504 232 S N -1.755 113.958 115.700 0.021 0.000 2.447 232 S HA -0.141 4.330 4.470 0.001 0.000 0.233 232 S C 1.858 176.399 174.600 -0.099 0.000 1.006 232 S CA 1.331 59.510 58.200 -0.035 0.000 0.957 232 S CB -0.477 62.743 63.200 0.032 0.000 0.773 232 S HN 0.403 nan 8.310 nan 0.000 0.507 233 S N 1.357 117.007 115.700 -0.084 0.000 2.475 233 S HA 0.245 4.716 4.470 0.001 0.000 0.224 233 S C 1.863 176.372 174.600 -0.152 0.000 1.042 233 S CA -0.052 58.089 58.200 -0.100 0.000 0.935 233 S CB -0.019 63.144 63.200 -0.061 0.000 0.801 233 S HN 0.532 nan 8.310 nan 0.000 0.509 234 R N 1.677 122.099 120.500 -0.131 0.000 2.265 234 R HA 0.195 4.535 4.340 0.001 0.000 0.194 234 R C 0.736 176.857 176.300 -0.298 0.000 0.931 234 R CA 0.212 56.207 56.100 -0.176 0.000 1.032 234 R CB 0.103 30.361 30.300 -0.070 0.000 0.980 234 R HN 0.358 nan 8.270 nan 0.000 0.497 235 S N 0.785 116.294 115.700 -0.317 0.000 2.603 235 S HA 0.159 4.630 4.470 0.001 0.000 0.268 235 S C -0.203 174.162 174.600 -0.391 0.000 1.317 235 S CA -0.559 57.422 58.200 -0.367 0.000 1.012 235 S CB 0.841 63.554 63.200 -0.811 0.000 0.926 235 S HN 0.156 nan 8.310 nan 0.000 0.539 236 H N 0.976 120.030 119.070 -0.028 0.000 2.469 236 H HA 0.545 5.102 4.556 0.001 0.000 0.342 236 H C -0.339 175.022 175.328 0.056 0.000 1.115 236 H CA -0.547 55.519 56.048 0.030 0.000 1.204 236 H CB 1.712 31.517 29.762 0.073 0.000 1.492 236 H HN 0.832 nan 8.280 nan 0.000 0.499 237 S N 1.652 117.454 115.700 0.170 0.000 2.500 237 S HA 0.498 4.969 4.470 0.001 0.000 0.301 237 S C -0.419 174.269 174.600 0.146 0.000 1.092 237 S CA -0.834 57.460 58.200 0.156 0.000 1.030 237 S CB 1.738 65.022 63.200 0.141 0.000 1.031 237 S HN 0.278 nan 8.310 nan 0.000 0.483 238 V N 3.884 123.875 119.914 0.127 0.000 2.304 238 V HA 0.413 4.533 4.120 0.001 0.000 0.278 238 V C -1.034 175.115 176.094 0.091 0.000 1.018 238 V CA -0.562 61.790 62.300 0.088 0.000 0.814 238 V CB 0.326 32.176 31.823 0.044 0.000 1.021 238 V HN 0.901 nan 8.190 nan 0.000 0.440 239 F N 4.057 124.009 119.950 0.003 0.000 2.390 239 F HA 0.565 5.092 4.527 0.000 0.000 0.361 239 F C 0.650 176.446 175.800 -0.007 0.000 1.124 239 F CA 0.169 58.171 58.000 0.003 0.000 1.149 239 F CB 0.995 39.997 39.000 0.002 0.000 1.160 239 F HN 0.428 nan 8.300 nan 0.000 0.501 240 S N 4.969 120.559 115.700 -0.183 0.000 2.509 240 S HA 0.662 5.132 4.470 0.001 0.000 0.297 240 S C -0.912 173.661 174.600 -0.044 0.000 1.118 240 S CA -0.751 57.421 58.200 -0.047 0.000 1.074 240 S CB 1.823 64.977 63.200 -0.076 0.000 1.038 240 S HN 0.603 nan 8.310 nan 0.000 0.498 241 V N 2.859 122.821 119.914 0.081 0.000 2.531 241 V HA 0.763 4.883 4.120 0.001 0.000 0.301 241 V C -0.896 175.232 176.094 0.056 0.000 1.034 241 V CA -0.087 62.267 62.300 0.090 0.000 0.865 241 V CB 1.780 33.716 31.823 0.188 0.000 0.995 241 V HN 0.819 nan 8.190 nan 0.000 0.424 242 T N 8.296 122.882 114.554 0.054 0.000 2.792 242 T HA 0.638 4.989 4.350 0.001 0.000 0.280 242 T C -0.397 174.367 174.700 0.108 0.000 0.990 242 T CA -0.101 62.039 62.100 0.067 0.000 0.960 242 T CB 1.001 69.925 68.868 0.092 0.000 0.939 242 T HN 0.644 nan 8.240 nan 0.000 0.439 243 I N 3.409 124.023 120.570 0.073 0.000 2.355 243 I HA 0.326 4.497 4.170 0.001 0.000 0.288 243 I C 0.174 176.350 176.117 0.098 0.000 0.999 243 I CA -0.839 60.526 61.300 0.107 0.000 1.163 243 I CB 1.092 39.110 38.000 0.031 0.000 1.316 243 I HN 0.510 nan 8.210 nan 0.000 0.454 244 H N 7.341 126.451 119.070 0.067 0.000 2.517 244 H HA 0.544 5.101 4.556 0.000 0.000 0.317 244 H C -0.700 174.683 175.328 0.091 0.000 1.080 244 H CA -0.452 55.627 56.048 0.053 0.000 1.301 244 H CB 1.793 31.575 29.762 0.034 0.000 1.425 244 H HN 0.409 nan 8.280 nan 0.000 0.471 245 M N 2.758 122.434 119.600 0.127 0.000 2.465 245 M HA 0.330 4.810 4.480 0.001 0.000 0.316 245 M C -0.546 175.810 176.300 0.092 0.000 1.121 245 M CA -0.504 54.872 55.300 0.127 0.000 0.934 245 M CB 2.709 35.351 32.600 0.071 0.000 1.692 245 M HN 0.302 nan 8.290 nan 0.000 0.444 246 K N 2.089 122.550 120.400 0.101 0.000 2.545 246 K HA 0.427 4.747 4.320 0.001 0.000 0.252 246 K C -1.410 175.229 176.600 0.065 0.000 0.948 246 K CA -0.365 55.964 56.287 0.069 0.000 0.827 246 K CB 1.768 34.307 32.500 0.065 0.000 1.128 246 K HN 0.632 nan 8.250 nan 0.000 0.429 247 E N 1.041 121.268 120.200 0.045 0.000 2.222 247 E HA 0.331 4.681 4.350 0.001 0.000 0.272 247 E C -0.970 175.649 176.600 0.032 0.000 0.982 247 E CA -0.751 55.672 56.400 0.039 0.000 0.842 247 E CB 1.979 31.696 29.700 0.028 0.000 1.144 247 E HN 0.328 nan 8.360 nan 0.000 0.397 248 T N 1.594 116.166 114.554 0.030 0.000 2.815 248 T HA 0.245 4.596 4.350 0.001 0.000 0.289 248 T C -0.025 174.687 174.700 0.020 0.000 1.000 248 T CA -0.875 61.240 62.100 0.024 0.000 0.958 248 T CB 1.054 69.937 68.868 0.025 0.000 0.944 248 T HN 0.603 nan 8.240 nan 0.000 0.442 249 T N 0.713 115.277 114.554 0.016 0.000 2.726 249 T HA 0.308 4.658 4.350 0.001 0.000 0.294 249 T C 1.573 176.281 174.700 0.013 0.000 1.013 249 T CA -0.720 61.388 62.100 0.014 0.000 0.996 249 T CB 0.385 69.260 68.868 0.011 0.000 1.016 249 T HN 0.498 nan 8.240 nan 0.000 0.529 250 I N -0.060 120.517 120.570 0.012 0.000 2.530 250 I HA -0.142 4.028 4.170 0.001 0.000 0.257 250 I C 0.973 177.096 176.117 0.010 0.000 1.179 250 I CA 1.565 62.872 61.300 0.011 0.000 1.440 250 I CB -0.068 37.938 38.000 0.010 0.000 1.087 250 I HN 0.587 nan 8.210 nan 0.000 0.440 251 D N 0.371 120.777 120.400 0.009 0.000 2.363 251 D HA 0.198 4.838 4.640 0.001 0.000 0.214 251 D C 1.379 177.684 176.300 0.008 0.000 1.093 251 D CA 0.876 54.881 54.000 0.008 0.000 0.837 251 D CB 0.590 41.394 40.800 0.007 0.000 0.948 251 D HN 0.468 nan 8.370 nan 0.000 0.507 252 G N 1.091 109.897 108.800 0.010 0.000 2.157 252 G HA2 -0.240 3.720 3.960 0.001 0.000 0.248 252 G HA3 -0.240 3.720 3.960 0.001 0.000 0.248 252 G C 0.135 175.042 174.900 0.011 0.000 0.979 252 G CA -0.280 44.827 45.100 0.011 0.000 0.650 252 G HN 0.256 nan 8.290 nan 0.000 0.529 253 E N 0.580 120.786 120.200 0.010 0.000 2.331 253 E HA 0.437 4.787 4.350 0.001 0.000 0.272 253 E C 0.029 176.636 176.600 0.011 0.000 1.036 253 E CA -0.183 56.222 56.400 0.009 0.000 0.864 253 E CB 1.297 31.001 29.700 0.007 0.000 1.035 253 E HN 0.514 nan 8.360 nan 0.000 0.408 254 E N 1.626 121.833 120.200 0.012 0.000 2.191 254 E HA 0.360 4.710 4.350 0.001 0.000 0.278 254 E C -0.819 175.789 176.600 0.013 0.000 0.972 254 E CA -0.414 55.995 56.400 0.015 0.000 0.804 254 E CB 1.092 30.803 29.700 0.018 0.000 1.110 254 E HN 0.228 nan 8.360 nan 0.000 0.394 255 L N 2.993 124.225 121.223 0.014 0.000 2.341 255 L HA 0.554 4.894 4.340 0.001 0.000 0.278 255 L C -0.849 176.027 176.870 0.010 0.000 1.005 255 L CA -1.122 53.723 54.840 0.008 0.000 0.818 255 L CB 1.526 43.588 42.059 0.006 0.000 1.259 255 L HN 0.236 nan 8.230 nan 0.000 0.418 256 V N 3.541 123.455 119.914 -0.000 0.000 2.513 256 V HA 0.547 4.668 4.120 0.001 0.000 0.299 256 V C -0.211 175.864 176.094 -0.031 0.000 1.035 256 V CA -0.604 61.694 62.300 -0.003 0.000 0.889 256 V CB 1.874 33.698 31.823 0.001 0.000 0.988 256 V HN 0.820 nan 8.190 nan 0.000 0.440 257 K N 4.759 125.136 120.400 -0.038 0.000 2.508 257 K HA 0.771 5.091 4.320 0.001 0.000 0.260 257 K C -1.739 174.791 176.600 -0.116 0.000 0.949 257 K CA -0.865 55.375 56.287 -0.079 0.000 0.834 257 K CB 2.876 35.333 32.500 -0.072 0.000 1.365 257 K HN 0.452 nan 8.250 nan 0.000 0.437 258 I N 1.015 121.483 120.570 -0.169 0.000 2.466 258 I HA 0.382 4.552 4.170 0.001 0.000 0.289 258 I C -0.337 175.686 176.117 -0.156 0.000 1.026 258 I CA -0.832 60.318 61.300 -0.251 0.000 1.078 258 I CB 2.313 40.076 38.000 -0.395 0.000 1.249 258 I HN 0.881 nan 8.210 nan 0.000 0.429 259 G N 4.759 113.496 108.800 -0.106 0.000 2.470 259 G HA2 0.584 4.544 3.960 0.001 0.000 0.320 259 G HA3 0.584 4.544 3.960 0.001 0.000 0.320 259 G C -1.279 173.603 174.900 -0.030 0.000 1.245 259 G CA -0.530 44.542 45.100 -0.047 0.000 0.935 259 G HN 0.539 nan 8.290 nan 0.000 0.476 260 K N 1.796 122.188 120.400 -0.013 0.000 2.345 260 K HA 0.606 4.927 4.320 0.001 0.000 0.255 260 K C -1.534 175.075 176.600 0.015 0.000 0.934 260 K CA -0.835 55.453 56.287 0.001 0.000 0.801 260 K CB 1.852 34.347 32.500 -0.008 0.000 1.137 260 K HN 0.330 nan 8.250 nan 0.000 0.424 261 L N 4.040 125.279 121.223 0.027 0.000 2.325 261 L HA 0.442 4.783 4.340 0.001 0.000 0.281 261 L C -1.470 175.422 176.870 0.036 0.000 1.004 261 L CA -0.097 54.761 54.840 0.031 0.000 0.823 261 L CB 1.375 43.462 42.059 0.047 0.000 1.236 261 L HN 0.657 nan 8.230 nan 0.000 0.415 262 N N 5.493 124.190 118.700 -0.006 0.000 2.419 262 N HA 0.573 5.313 4.740 0.001 0.000 0.277 262 N C -1.336 174.145 175.510 -0.049 0.000 1.006 262 N CA -0.479 52.556 53.050 -0.026 0.000 0.923 262 N CB 1.305 39.735 38.487 -0.095 0.000 1.140 262 N HN 0.500 nan 8.380 nan 0.000 0.488 263 L N 3.047 124.288 121.223 0.031 0.000 2.318 263 L HA 0.474 4.814 4.340 0.001 0.000 0.277 263 L C -0.921 175.959 176.870 0.016 0.000 1.008 263 L CA -0.884 53.965 54.840 0.014 0.000 0.846 263 L CB 1.262 43.360 42.059 0.064 0.000 1.220 263 L HN 0.232 nan 8.230 nan 0.000 0.423 264 V N 1.677 121.546 119.914 -0.076 0.000 2.357 264 V HA 0.268 4.388 4.120 0.001 0.000 0.284 264 V C -0.403 175.744 176.094 0.088 0.000 1.018 264 V CA -0.483 61.796 62.300 -0.035 0.000 0.841 264 V CB 1.828 33.497 31.823 -0.257 0.000 0.991 264 V HN 0.564 nan 8.190 nan 0.000 0.437 265 D N 5.380 125.850 120.400 0.118 0.000 2.473 265 D HA 0.369 5.009 4.640 0.001 0.000 0.226 265 D C -0.064 176.319 176.300 0.138 0.000 1.089 265 D CA -0.232 53.835 54.000 0.111 0.000 0.883 265 D CB 0.870 41.711 40.800 0.068 0.000 1.029 265 D HN 0.380 nan 8.370 nan 0.000 0.517 266 L N 1.817 123.155 121.223 0.192 0.000 2.473 266 L HA 0.313 4.653 4.340 0.001 0.000 0.268 266 L C 1.262 178.124 176.870 -0.014 0.000 1.215 266 L CA -0.724 54.264 54.840 0.247 0.000 0.823 266 L CB 0.480 42.713 42.059 0.290 0.000 1.099 266 L HN 0.365 nan 8.230 nan 0.000 0.483 267 A N 1.540 124.213 122.820 -0.245 0.000 2.520 267 A HA 0.334 4.654 4.320 0.001 0.000 0.235 267 A C 0.750 178.183 177.584 -0.252 0.000 1.065 267 A CA 0.147 51.945 52.037 -0.398 0.000 0.764 267 A CB -0.183 18.426 19.000 -0.652 0.000 1.002 267 A HN 0.842 nan 8.150 nan 0.000 0.502 268 G N 0.689 109.350 108.800 -0.230 0.000 2.265 268 G HA2 0.305 4.265 3.960 0.001 0.000 0.240 268 G HA3 0.305 4.265 3.960 0.001 0.000 0.240 268 G C 1.070 175.808 174.900 -0.270 0.000 1.270 268 G CA 0.373 45.331 45.100 -0.236 0.000 0.901 268 G HN 1.510 nan 8.290 nan 0.000 0.507 269 S N 1.175 116.635 115.700 -0.401 0.000 2.515 269 S HA -0.046 4.424 4.470 0.001 0.000 0.231 269 S C 1.025 175.504 174.600 -0.202 0.000 0.987 269 S CA 0.521 58.477 58.200 -0.406 0.000 0.936 269 S CB -0.200 62.536 63.200 -0.773 0.000 0.766 269 S HN 0.799 nan 8.310 nan 0.000 0.528 270 E N 1.964 122.069 120.200 -0.158 0.000 2.442 270 E HA 0.134 4.484 4.350 0.001 0.000 0.262 270 E C -0.638 175.926 176.600 -0.060 0.000 1.004 270 E CA 0.101 56.446 56.400 -0.092 0.000 0.928 270 E CB 0.261 29.915 29.700 -0.077 0.000 0.937 270 E HN 0.509 nan 8.360 nan 0.000 0.446 289 N N 2.389 121.081 118.700 -0.013 0.000 2.609 289 N HA 0.220 4.960 4.740 0.001 0.000 0.234 289 N C 0.859 176.396 175.510 0.044 0.000 1.001 289 N CA -0.228 52.828 53.050 0.009 0.000 0.926 289 N CB 0.900 39.401 38.487 0.023 0.000 1.130 289 N HN 0.148 nan 8.380 nan 0.000 0.510 290 Q N 1.355 121.172 119.800 0.028 0.000 2.124 290 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 290 Q C 1.235 177.252 176.000 0.028 0.000 0.977 290 Q CA 1.784 57.601 55.803 0.024 0.000 0.850 290 Q CB -0.073 28.672 28.738 0.012 0.000 0.901 290 Q HN 0.543 nan 8.270 nan 0.000 0.429 291 S N -0.266 115.454 115.700 0.034 0.000 2.368 291 S HA -0.085 4.385 4.470 0.001 0.000 0.224 291 S C 1.594 176.168 174.600 -0.043 0.000 1.029 291 S CA 0.971 59.141 58.200 -0.050 0.000 0.988 291 S CB -0.361 62.719 63.200 -0.200 0.000 0.838 291 S HN 0.379 nan 8.310 nan 0.000 0.462 292 L N 1.834 123.124 121.223 0.111 0.000 2.017 292 L HA 0.017 4.357 4.340 0.001 0.000 0.208 292 L C 1.981 178.914 176.870 0.105 0.000 1.073 292 L CA 1.540 56.473 54.840 0.155 0.000 0.745 292 L CB -0.696 41.482 42.059 0.198 0.000 0.894 292 L HN 0.286 nan 8.230 nan 0.000 0.432 293 L N -1.411 119.858 121.223 0.076 0.000 2.042 293 L HA -0.257 4.083 4.340 0.001 0.000 0.210 293 L C 2.282 179.178 176.870 0.044 0.000 1.076 293 L CA 1.899 56.775 54.840 0.061 0.000 0.749 293 L CB -0.987 41.096 42.059 0.040 0.000 0.893 293 L HN 0.279 nan 8.230 nan 0.000 0.432 294 T N -0.177 114.391 114.554 0.023 0.000 2.857 294 T HA -0.133 4.217 4.350 0.001 0.000 0.266 294 T C 1.807 176.498 174.700 -0.015 0.000 1.048 294 T CA 0.906 63.004 62.100 -0.004 0.000 1.139 294 T CB -0.195 68.669 68.868 -0.007 0.000 0.874 294 T HN 0.115 nan 8.240 nan 0.000 0.455 295 L N 1.828 123.056 121.223 0.008 0.000 2.013 295 L HA -0.027 4.313 4.340 0.001 0.000 0.212 295 L C 2.543 179.422 176.870 0.013 0.000 1.073 295 L CA 2.240 57.084 54.840 0.008 0.000 0.753 295 L CB -1.224 40.857 42.059 0.035 0.000 0.890 295 L HN 0.289 nan 8.230 nan 0.000 0.432 296 G N -1.068 107.791 108.800 0.098 0.000 2.440 296 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 296 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 296 G C 1.756 176.632 174.900 -0.040 0.000 1.154 296 G CA 0.910 46.068 45.100 0.097 0.000 0.767 296 G HN 0.430 nan 8.290 nan 0.000 0.552 297 R N -0.406 120.073 120.500 -0.034 0.000 2.092 297 R HA 0.041 4.382 4.340 0.001 0.000 0.231 297 R C 2.667 178.886 176.300 -0.135 0.000 1.119 297 R CA 0.864 56.922 56.100 -0.071 0.000 0.970 297 R CB -0.451 29.819 30.300 -0.050 0.000 0.864 297 R HN 0.282 nan 8.270 nan 0.000 0.440 298 V N 1.332 121.148 119.914 -0.164 0.000 2.343 298 V HA -0.249 3.871 4.120 0.001 0.000 0.247 298 V C 2.196 178.158 176.094 -0.220 0.000 1.051 298 V CA 1.748 63.892 62.300 -0.261 0.000 1.036 298 V CB -0.327 31.335 31.823 -0.267 0.000 0.654 298 V HN 0.276 nan 8.190 nan 0.000 0.451 299 I N -0.312 120.142 120.570 -0.193 0.000 2.179 299 I HA -0.235 3.935 4.170 0.001 0.000 0.242 299 I C 2.546 178.542 176.117 -0.202 0.000 1.088 299 I CA 1.852 63.019 61.300 -0.221 0.000 1.357 299 I CB -0.628 37.173 38.000 -0.332 0.000 1.051 299 I HN 0.311 nan 8.210 nan 0.000 0.409 300 T N 0.822 115.264 114.554 -0.185 0.000 2.684 300 T HA -0.206 4.144 4.350 0.001 0.000 0.267 300 T C 2.056 176.684 174.700 -0.121 0.000 1.036 300 T CA 1.562 63.576 62.100 -0.143 0.000 1.148 300 T CB -0.373 68.429 68.868 -0.109 0.000 0.863 300 T HN 0.488 nan 8.240 nan 0.000 0.436 301 A N 1.173 123.912 122.820 -0.135 0.000 1.883 301 A HA -0.032 4.288 4.320 0.001 0.000 0.217 301 A C 2.318 179.830 177.584 -0.120 0.000 1.186 301 A CA 1.363 53.322 52.037 -0.131 0.000 0.624 301 A CB -0.891 17.996 19.000 -0.188 0.000 0.822 301 A HN 0.486 nan 8.150 nan 0.000 0.444 302 L N -0.091 121.051 121.223 -0.136 0.000 2.093 302 L HA -0.150 4.190 4.340 0.001 0.000 0.208 302 L C 2.685 179.507 176.870 -0.080 0.000 1.085 302 L CA 1.454 56.236 54.840 -0.096 0.000 0.755 302 L CB -0.600 41.407 42.059 -0.087 0.000 0.904 302 L HN 0.472 nan 8.230 nan 0.000 0.435 303 V N -2.959 116.897 119.914 -0.097 0.000 2.548 303 V HA -0.139 3.981 4.120 0.001 0.000 0.249 303 V C 1.782 177.837 176.094 -0.066 0.000 1.055 303 V CA 1.370 63.619 62.300 -0.086 0.000 1.065 303 V CB -0.526 31.232 31.823 -0.108 0.000 0.681 303 V HN 0.433 nan 8.190 nan 0.000 0.462 304 E N 0.206 120.367 120.200 -0.065 0.000 2.502 304 E HA 0.130 4.480 4.350 0.001 0.000 0.194 304 E C 0.307 176.884 176.600 -0.039 0.000 1.062 304 E CA 0.003 56.374 56.400 -0.048 0.000 0.867 304 E CB -0.016 29.656 29.700 -0.047 0.000 0.888 304 E HN 0.584 nan 8.360 nan 0.000 0.510 305 R N 0.391 120.865 120.500 -0.042 0.000 3.627 305 R HA -0.128 4.212 4.340 0.001 0.000 0.281 305 R C -0.517 175.769 176.300 -0.024 0.000 1.140 305 R CA 0.699 56.780 56.100 -0.031 0.000 0.761 305 R CB -3.031 27.256 30.300 -0.022 0.000 1.181 305 R HN 0.078 nan 8.270 nan 0.000 0.472 306 T N 1.497 116.032 114.554 -0.031 0.000 2.928 306 T HA 0.137 4.488 4.350 0.001 0.000 0.305 306 T C -0.900 173.794 174.700 -0.009 0.000 1.035 306 T CA -0.967 61.123 62.100 -0.017 0.000 1.145 306 T CB 0.999 69.855 68.868 -0.021 0.000 0.963 306 T HN 0.054 nan 8.240 nan 0.000 0.545 307 P HA -0.081 nan 4.420 nan 0.000 0.216 307 P C 0.459 177.792 177.300 0.055 0.000 1.153 307 P CA 0.862 63.983 63.100 0.035 0.000 0.844 307 P CB 0.031 31.759 31.700 0.047 0.000 0.787 308 H N 0.471 119.528 119.070 -0.021 0.000 2.742 308 H HA 0.256 4.812 4.556 0.000 0.000 0.302 308 H C -0.995 174.288 175.328 -0.076 0.000 1.069 308 H CA -0.264 55.767 56.048 -0.028 0.000 1.446 308 H CB 0.466 30.216 29.762 -0.021 0.000 1.462 308 H HN -0.212 nan 8.280 nan 0.000 0.499 309 V N 8.758 128.275 119.914 -0.662 0.000 2.409 309 V HA 0.189 4.310 4.120 0.001 0.000 0.291 309 V C -1.919 173.661 176.094 -0.856 0.000 1.020 309 V CA -1.521 60.378 62.300 -0.669 0.000 0.848 309 V CB 1.691 33.115 31.823 -0.665 0.000 0.990 309 V HN 0.771 nan 8.190 nan 0.000 0.430 310 P HA 0.150 nan 4.420 nan 0.000 0.220 310 P C 0.345 177.530 177.300 -0.193 0.000 1.778 310 P CA -0.175 62.730 63.100 -0.325 0.000 0.912 310 P CB -0.134 31.494 31.700 -0.119 0.000 1.861 311 Y N 1.105 121.342 120.300 -0.106 0.000 2.151 311 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 311 Y C 2.454 178.342 175.900 -0.021 0.000 1.166 311 Y CA 1.514 59.584 58.100 -0.051 0.000 1.163 311 Y CB -0.849 37.586 38.460 -0.042 0.000 0.974 311 Y HN 0.090 nan 8.280 nan 0.000 0.511 312 R N 0.430 121.026 120.500 0.161 0.000 2.285 312 R HA -0.106 4.234 4.340 0.001 0.000 0.213 312 R C 1.465 177.806 176.300 0.069 0.000 1.068 312 R CA 0.900 57.063 56.100 0.106 0.000 1.004 312 R CB -0.327 30.035 30.300 0.103 0.000 0.873 312 R HN 0.547 nan 8.270 nan 0.000 0.467 313 E N 0.794 121.028 120.200 0.056 0.000 2.478 313 E HA -0.056 4.294 4.350 0.001 0.000 0.198 313 E C 0.316 176.930 176.600 0.023 0.000 1.046 313 E CA 0.547 56.969 56.400 0.036 0.000 0.870 313 E CB 0.237 29.954 29.700 0.029 0.000 0.818 313 E HN 0.203 nan 8.360 nan 0.000 0.527 314 S N -1.151 114.565 115.700 0.026 0.000 2.579 314 S HA 0.300 4.771 4.470 0.001 0.000 0.272 314 S C 0.449 175.057 174.600 0.012 0.000 1.141 314 S CA -1.018 57.189 58.200 0.012 0.000 0.843 314 S CB 1.908 65.107 63.200 -0.002 0.000 1.122 314 S HN -0.268 nan 8.310 nan 0.000 0.468 315 K N 0.602 121.001 120.400 -0.001 0.000 2.032 315 K HA -0.037 4.283 4.320 0.001 0.000 0.209 315 K C 1.894 178.495 176.600 0.001 0.000 1.048 315 K CA 1.445 57.729 56.287 -0.005 0.000 0.927 315 K CB -1.227 31.269 32.500 -0.006 0.000 0.712 315 K HN 0.592 nan 8.250 nan 0.000 0.441 316 L N 1.681 122.890 121.223 -0.023 0.000 2.012 316 L HA -0.188 4.153 4.340 0.001 0.000 0.210 316 L C 2.253 179.146 176.870 0.039 0.000 1.073 316 L CA 2.570 57.392 54.840 -0.029 0.000 0.748 316 L CB -1.172 40.779 42.059 -0.180 0.000 0.891 316 L HN 0.451 nan 8.230 nan 0.000 0.431 317 T N -3.628 110.958 114.554 0.054 0.000 2.951 317 T HA -0.113 4.237 4.350 0.001 0.000 0.268 317 T C 2.017 176.803 174.700 0.143 0.000 1.073 317 T CA 0.918 63.101 62.100 0.137 0.000 1.134 317 T CB -0.416 68.540 68.868 0.147 0.000 0.884 317 T HN 0.370 nan 8.240 nan 0.000 0.479 318 R N 0.530 121.079 120.500 0.082 0.000 2.075 318 R HA 0.196 4.536 4.340 0.001 0.000 0.232 318 R C 2.473 178.778 176.300 0.009 0.000 1.126 318 R CA 1.401 57.526 56.100 0.041 0.000 0.963 318 R CB -0.530 29.785 30.300 0.025 0.000 0.858 318 R HN 0.405 nan 8.270 nan 0.000 0.435 319 I N 0.712 121.293 120.570 0.019 0.000 2.226 319 I HA -0.254 3.916 4.170 0.001 0.000 0.245 319 I C 1.581 177.708 176.117 0.016 0.000 1.100 319 I CA 1.346 62.653 61.300 0.012 0.000 1.374 319 I CB 0.012 38.022 38.000 0.018 0.000 1.057 319 I HN 0.129 nan 8.210 nan 0.000 0.413 320 L N 0.155 121.410 121.223 0.052 0.000 2.818 320 L HA 0.122 4.462 4.340 0.001 0.000 0.243 320 L C 1.948 178.858 176.870 0.068 0.000 1.185 320 L CA -0.035 54.854 54.840 0.081 0.000 0.988 320 L CB -0.108 42.061 42.059 0.182 0.000 1.292 320 L HN 0.270 nan 8.230 nan 0.000 0.519 321 Q N 0.963 120.737 119.800 -0.043 0.000 2.096 321 Q HA -0.315 4.026 4.340 0.001 0.000 0.208 321 Q C 1.480 177.342 176.000 -0.229 0.000 0.993 321 Q CA 2.490 58.118 55.803 -0.293 0.000 0.862 321 Q CB 0.113 28.566 28.738 -0.476 0.000 0.915 321 Q HN 0.449 nan 8.270 nan 0.000 0.416 322 D N -1.094 119.236 120.400 -0.117 0.000 2.310 322 D HA -0.045 4.595 4.640 0.001 0.000 0.212 322 D C 1.251 177.563 176.300 0.021 0.000 0.965 322 D CA 0.938 54.903 54.000 -0.059 0.000 0.879 322 D CB 0.087 40.863 40.800 -0.041 0.000 0.921 322 D HN 0.153 nan 8.370 nan 0.000 0.510 323 S N -0.896 114.849 115.700 0.075 0.000 2.562 323 S HA 0.149 4.620 4.470 0.001 0.000 0.221 323 S C 0.567 175.295 174.600 0.214 0.000 0.975 323 S CA 0.062 58.357 58.200 0.158 0.000 0.918 323 S CB 0.333 63.653 63.200 0.200 0.000 0.772 323 S HN 0.210 nan 8.310 nan 0.000 0.531 324 L N 1.316 122.653 121.223 0.189 0.000 2.408 324 L HA 0.520 4.860 4.340 0.001 0.000 0.257 324 L C 0.875 177.868 176.870 0.206 0.000 1.053 324 L CA -0.529 54.433 54.840 0.204 0.000 0.922 324 L CB 0.777 42.999 42.059 0.271 0.000 1.261 324 L HN 0.221 nan 8.230 nan 0.000 0.458 325 G N 1.194 110.067 108.800 0.121 0.000 2.147 325 G HA2 -0.195 3.765 3.960 0.001 0.000 0.244 325 G HA3 -0.195 3.765 3.960 0.001 0.000 0.244 325 G C 0.350 175.297 174.900 0.078 0.000 1.005 325 G CA 0.111 45.269 45.100 0.097 0.000 0.713 325 G HN 0.810 nan 8.290 nan 0.000 0.515 326 G N -1.300 107.534 108.800 0.057 0.000 3.008 326 G HA2 0.602 4.562 3.960 0.001 0.000 0.181 326 G HA3 0.602 4.562 3.960 0.001 0.000 0.181 326 G C 0.681 175.600 174.900 0.031 0.000 1.309 326 G CA -0.389 44.724 45.100 0.020 0.000 1.009 326 G HN 0.270 nan 8.290 nan 0.000 0.584 327 R N -0.591 119.924 120.500 0.024 0.000 2.334 327 R HA 0.179 4.520 4.340 0.001 0.000 0.220 327 R C 0.108 176.448 176.300 0.067 0.000 0.917 327 R CA 0.094 56.221 56.100 0.044 0.000 1.073 327 R CB 0.214 30.532 30.300 0.030 0.000 1.056 327 R HN 0.267 nan 8.270 nan 0.000 0.506 328 T N 0.991 115.579 114.554 0.057 0.000 2.882 328 T HA 0.189 4.540 4.350 0.001 0.000 0.287 328 T C -0.089 174.651 174.700 0.066 0.000 0.992 328 T CA -0.449 61.691 62.100 0.067 0.000 1.076 328 T CB 1.510 70.407 68.868 0.050 0.000 0.961 328 T HN 0.088 nan 8.240 nan 0.000 0.490 329 R N 2.138 122.673 120.500 0.058 0.000 2.248 329 R HA 0.336 4.677 4.340 0.001 0.000 0.328 329 R C -0.608 175.719 176.300 0.044 0.000 1.067 329 R CA 0.046 56.163 56.100 0.029 0.000 0.924 329 R CB 0.107 30.394 30.300 -0.021 0.000 1.013 329 R HN 0.548 nan 8.270 nan 0.000 0.454 330 T N 2.839 117.434 114.554 0.068 0.000 2.829 330 T HA 0.436 4.786 4.350 0.001 0.000 0.280 330 T C -0.931 173.839 174.700 0.117 0.000 0.999 330 T CA -0.588 61.584 62.100 0.120 0.000 0.983 330 T CB 1.734 70.721 68.868 0.197 0.000 0.968 330 T HN 0.554 nan 8.240 nan 0.000 0.446 331 S N 2.136 117.920 115.700 0.140 0.000 2.566 331 S HA 0.702 5.172 4.470 0.001 0.000 0.298 331 S C -0.683 174.052 174.600 0.225 0.000 1.083 331 S CA -0.772 57.513 58.200 0.141 0.000 0.978 331 S CB 1.175 64.431 63.200 0.093 0.000 1.073 331 S HN 0.559 nan 8.310 nan 0.000 0.491 332 I N 2.165 122.849 120.570 0.190 0.000 2.436 332 I HA 0.417 4.588 4.170 0.001 0.000 0.289 332 I C -0.972 175.235 176.117 0.150 0.000 1.010 332 I CA -0.522 60.905 61.300 0.213 0.000 1.098 332 I CB 1.396 39.480 38.000 0.140 0.000 1.266 332 I HN 0.473 nan 8.210 nan 0.000 0.434 333 I N 6.057 126.721 120.570 0.156 0.000 2.291 333 I HA 0.369 4.540 4.170 0.001 0.000 0.290 333 I C 0.537 176.718 176.117 0.107 0.000 1.050 333 I CA -0.330 61.035 61.300 0.108 0.000 1.245 333 I CB 1.123 39.172 38.000 0.082 0.000 1.405 333 I HN 0.593 nan 8.210 nan 0.000 0.478 334 A N 5.204 128.050 122.820 0.044 0.000 2.302 334 A HA 0.512 4.833 4.320 0.001 0.000 0.295 334 A C 0.486 178.068 177.584 -0.003 0.000 1.235 334 A CA -0.374 51.690 52.037 0.045 0.000 0.876 334 A CB -0.045 18.916 19.000 -0.065 0.000 1.133 334 A HN 0.715 nan 8.150 nan 0.000 0.533 335 T N 1.074 115.641 114.554 0.022 0.000 2.837 335 T HA 0.685 5.035 4.350 0.001 0.000 0.285 335 T C -0.015 174.659 174.700 -0.044 0.000 0.984 335 T CA -0.452 61.638 62.100 -0.016 0.000 1.049 335 T CB 0.606 69.467 68.868 -0.012 0.000 0.947 335 T HN 0.918 nan 8.240 nan 0.000 0.472 336 I N -1.058 119.476 120.570 -0.060 0.000 3.074 336 I HA 0.814 4.984 4.170 0.001 0.000 0.310 336 I C -0.449 175.613 176.117 -0.093 0.000 1.153 336 I CA -1.205 60.053 61.300 -0.070 0.000 0.993 336 I CB 2.259 40.219 38.000 -0.066 0.000 1.237 336 I HN 0.653 nan 8.210 nan 0.000 0.443 337 S N 1.967 117.611 115.700 -0.093 0.000 2.565 337 S HA 0.601 5.071 4.470 0.001 0.000 0.290 337 S C -1.810 172.699 174.600 -0.153 0.000 1.150 337 S CA -1.673 56.452 58.200 -0.126 0.000 1.058 337 S CB 1.391 64.539 63.200 -0.087 0.000 1.032 337 S HN 0.674 nan 8.310 nan 0.000 0.510 338 P HA 0.173 nan 4.420 nan 0.000 0.231 338 P C 0.105 177.321 177.300 -0.140 0.000 1.168 338 P CA 0.198 63.102 63.100 -0.327 0.000 0.779 338 P CB -0.118 31.081 31.700 -0.836 0.000 0.844 339 A N 1.059 123.853 122.820 -0.044 0.000 2.450 339 A HA 0.290 4.610 4.320 0.001 0.000 0.255 339 A C 1.746 179.335 177.584 0.007 0.000 1.096 339 A CA 0.258 52.349 52.037 0.090 0.000 0.778 339 A CB 0.056 19.126 19.000 0.116 0.000 1.031 339 A HN 0.214 nan 8.150 nan 0.000 0.494 340 S N 3.086 118.764 115.700 -0.037 0.000 2.402 340 S HA -0.201 4.270 4.470 0.001 0.000 0.233 340 S C 1.704 176.318 174.600 0.024 0.000 1.030 340 S CA 1.448 59.646 58.200 -0.004 0.000 1.003 340 S CB -0.588 62.630 63.200 0.030 0.000 0.813 340 S HN 0.707 nan 8.310 nan 0.000 0.477 341 L N 1.316 122.554 121.223 0.025 0.000 2.187 341 L HA -0.092 4.249 4.340 0.001 0.000 0.213 341 L C 1.038 177.917 176.870 0.016 0.000 1.100 341 L CA 1.613 56.467 54.840 0.024 0.000 0.765 341 L CB -0.575 41.498 42.059 0.023 0.000 0.904 341 L HN 0.434 nan 8.230 nan 0.000 0.437 342 N N -0.666 118.040 118.700 0.010 0.000 2.203 342 N HA -0.023 4.718 4.740 0.001 0.000 0.207 342 N C 1.477 176.990 175.510 0.005 0.000 1.130 342 N CA -0.045 53.005 53.050 -0.001 0.000 0.861 342 N CB 0.543 39.021 38.487 -0.016 0.000 1.005 342 N HN 0.168 nan 8.380 nan 0.000 0.507 343 L N 2.071 123.305 121.223 0.017 0.000 2.010 343 L HA -0.238 4.102 4.340 0.001 0.000 0.219 343 L C 2.251 179.140 176.870 0.033 0.000 1.077 343 L CA 2.030 56.888 54.840 0.029 0.000 0.773 343 L CB -0.614 41.469 42.059 0.041 0.000 0.892 343 L HN 0.228 nan 8.230 nan 0.000 0.436 344 E N -1.121 119.097 120.200 0.030 0.000 2.058 344 E HA -0.247 4.103 4.350 0.001 0.000 0.194 344 E C 1.949 178.566 176.600 0.028 0.000 0.997 344 E CA 1.483 57.902 56.400 0.032 0.000 0.801 344 E CB -0.134 29.582 29.700 0.027 0.000 0.746 344 E HN 0.583 nan 8.360 nan 0.000 0.450 345 E N -0.063 120.144 120.200 0.012 0.000 2.152 345 E HA -0.101 4.250 4.350 0.001 0.000 0.192 345 E C 2.158 178.761 176.600 0.004 0.000 0.983 345 E CA 1.176 57.577 56.400 0.002 0.000 0.818 345 E CB -0.250 29.437 29.700 -0.023 0.000 0.758 345 E HN 0.304 nan 8.360 nan 0.000 0.467 346 T N 1.948 116.504 114.554 0.003 0.000 2.708 346 T HA -0.084 4.266 4.350 0.001 0.000 0.266 346 T C 2.097 176.803 174.700 0.010 0.000 1.037 346 T CA 0.758 62.857 62.100 -0.001 0.000 1.146 346 T CB -0.182 68.685 68.868 -0.002 0.000 0.865 346 T HN 0.097 nan 8.240 nan 0.000 0.435 347 L N 0.667 121.913 121.223 0.039 0.000 2.017 347 L HA -0.119 4.221 4.340 0.001 0.000 0.208 347 L C 2.896 179.798 176.870 0.052 0.000 1.073 347 L CA 1.146 56.023 54.840 0.061 0.000 0.745 347 L CB -0.715 41.402 42.059 0.098 0.000 0.894 347 L HN 0.296 nan 8.230 nan 0.000 0.432 348 S N -0.594 115.144 115.700 0.063 0.000 2.359 348 S HA -0.238 4.233 4.470 0.001 0.000 0.223 348 S C 1.991 176.667 174.600 0.128 0.000 1.039 348 S CA 2.264 60.519 58.200 0.091 0.000 1.042 348 S CB -0.246 63.000 63.200 0.076 0.000 0.915 348 S HN 0.443 nan 8.310 nan 0.000 0.439 349 T N 2.830 117.449 114.554 0.110 0.000 2.684 349 T HA -0.069 4.281 4.350 0.001 0.000 0.267 349 T C 1.768 176.528 174.700 0.099 0.000 1.036 349 T CA 1.726 63.929 62.100 0.172 0.000 1.148 349 T CB -0.514 68.420 68.868 0.111 0.000 0.863 349 T HN 0.339 nan 8.240 nan 0.000 0.436 350 L N 0.689 121.891 121.223 -0.035 0.000 2.046 350 L HA -0.093 4.248 4.340 0.001 0.000 0.208 350 L C 2.940 179.756 176.870 -0.090 0.000 1.077 350 L CA 1.181 55.919 54.840 -0.170 0.000 0.747 350 L CB -0.537 41.165 42.059 -0.595 0.000 0.896 350 L HN 0.181 nan 8.230 nan 0.000 0.432 351 E N -0.502 119.668 120.200 -0.050 0.000 2.077 351 E HA -0.257 4.093 4.350 0.001 0.000 0.193 351 E C 2.031 178.713 176.600 0.137 0.000 0.989 351 E CA 1.421 57.877 56.400 0.093 0.000 0.800 351 E CB -0.406 29.367 29.700 0.122 0.000 0.746 351 E HN 0.474 nan 8.360 nan 0.000 0.452 352 Y N 1.439 121.734 120.300 -0.009 0.000 2.097 352 Y HA -0.269 4.281 4.550 0.001 0.000 0.282 352 Y C 2.375 178.201 175.900 -0.124 0.000 1.152 352 Y CA 2.057 60.096 58.100 -0.103 0.000 1.136 352 Y CB -0.393 37.941 38.460 -0.210 0.000 0.975 352 Y HN 0.028 nan 8.280 nan 0.000 0.498 353 A N -1.215 121.711 122.820 0.176 0.000 1.930 353 A HA -0.241 4.079 4.320 0.001 0.000 0.217 353 A C 1.994 179.744 177.584 0.277 0.000 1.175 353 A CA 1.911 54.051 52.037 0.172 0.000 0.627 353 A CB -1.209 17.880 19.000 0.149 0.000 0.815 353 A HN 0.733 nan 8.150 nan 0.000 0.443 354 H N -0.393 118.824 119.070 0.245 0.000 2.389 354 H HA 0.016 4.573 4.556 0.000 0.000 0.299 354 H C 2.280 177.592 175.328 -0.026 0.000 1.081 354 H CA 1.681 57.764 56.048 0.059 0.000 1.345 354 H CB 0.023 29.758 29.762 -0.045 0.000 1.393 354 H HN 0.394 nan 8.280 nan 0.000 0.520 355 R N -0.168 120.339 120.500 0.011 0.000 2.096 355 R HA -0.050 4.290 4.340 0.001 0.000 0.235 355 R C 2.440 178.637 176.300 -0.171 0.000 1.127 355 R CA 0.910 56.953 56.100 -0.094 0.000 0.968 355 R CB -0.325 29.896 30.300 -0.130 0.000 0.861 355 R HN 0.355 nan 8.270 nan 0.000 0.440 356 A N 1.684 124.382 122.820 -0.204 0.000 2.070 356 A HA -0.177 4.143 4.320 0.001 0.000 0.220 356 A C 1.861 179.369 177.584 -0.127 0.000 1.159 356 A CA 1.245 53.161 52.037 -0.202 0.000 0.656 356 A CB -0.286 18.581 19.000 -0.220 0.000 0.800 356 A HN 0.227 nan 8.150 nan 0.000 0.453 357 K N -0.050 120.273 120.400 -0.128 0.000 2.218 357 K HA -0.148 4.173 4.320 0.001 0.000 0.205 357 K C 1.151 177.683 176.600 -0.114 0.000 1.046 357 K CA 1.543 57.753 56.287 -0.127 0.000 0.933 357 K CB -0.270 32.079 32.500 -0.251 0.000 0.728 357 K HN 0.631 nan 8.250 nan 0.000 0.454 358 N N 0.530 119.156 118.700 -0.124 0.000 2.461 358 N HA 0.039 4.779 4.740 0.001 0.000 0.188 358 N C -0.170 175.296 175.510 -0.074 0.000 1.134 358 N CA -0.080 52.912 53.050 -0.096 0.000 0.878 358 N CB 0.188 38.618 38.487 -0.096 0.000 0.972 358 N HN 0.104 nan 8.380 nan 0.000 0.456 359 I N 2.016 122.543 120.570 -0.072 0.000 2.471 359 I HA 0.053 4.223 4.170 0.001 0.000 0.286 359 I C -0.147 175.954 176.117 -0.026 0.000 1.079 359 I CA -0.059 61.211 61.300 -0.051 0.000 1.398 359 I CB 0.768 38.738 38.000 -0.051 0.000 1.403 359 I HN -0.127 nan 8.210 nan 0.000 0.530 360 L N 7.574 128.788 121.223 -0.015 0.000 2.265 360 L HA 0.417 4.757 4.340 0.001 0.000 0.289 360 L C -0.006 176.871 176.870 0.012 0.000 1.033 360 L CA -0.240 54.597 54.840 -0.005 0.000 0.814 360 L CB 0.304 42.359 42.059 -0.007 0.000 1.203 360 L HN 0.611 nan 8.230 nan 0.000 0.423 361 N N 2.950 121.661 118.700 0.017 0.000 2.466 361 N HA 0.465 5.205 4.740 0.001 0.000 0.294 361 N C -0.755 174.770 175.510 0.025 0.000 1.129 361 N CA -0.787 52.280 53.050 0.029 0.000 0.931 361 N CB 2.358 40.869 38.487 0.039 0.000 1.193 361 N HN 0.509 nan 8.380 nan 0.000 0.500 362 K N 0.000 120.420 120.400 0.033 0.000 2.780 362 K HA 0.000 4.320 4.320 0.001 0.000 0.191 362 K CA 0.000 56.309 56.287 0.037 0.000 0.838 362 K CB 0.000 32.520 32.500 0.034 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543