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 3mn9_1_A DATA FIRST_RESID 5 DATA SEQUENCE VAALVVDNGS GMCKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IVTNWDDMEK IWHHTFYNEL RVAPEEHPVL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNTPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVSHTVP IYEGYALPHA ILRLDLAGRD LTDYLMKILT ERGYSFTTTE DATA SEQUENCE EREIVRDIKE KLCYVALDFE QEMATAASSS SLEKSYELKD GQVITIGNER DATA SEQUENCE FRCPEALFQP SFLGMEACGI HETTYNSIMK CDVDIRKDLY ANTVLSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWISKQEYDE SGPSIVHRKC F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.164 176.094 0.117 0.000 1.182 5 V CA 0.000 62.332 62.300 0.053 0.000 1.235 5 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 6 A N 5.792 128.742 122.820 0.216 0.000 2.331 6 A HA 0.926 5.248 4.320 0.003 0.000 0.283 6 A C 0.766 178.514 177.584 0.273 0.000 1.142 6 A CA 0.291 52.467 52.037 0.232 0.000 0.812 6 A CB 1.208 20.361 19.000 0.255 0.000 1.074 6 A HN 2.378 nan 8.150 nan 0.000 0.497 7 A N 2.015 124.948 122.820 0.188 0.000 2.492 7 A HA 0.477 4.799 4.320 0.003 0.000 0.236 7 A C 0.108 177.744 177.584 0.087 0.000 1.078 7 A CA 0.134 52.246 52.037 0.125 0.000 0.773 7 A CB -0.166 18.989 19.000 0.260 0.000 1.023 7 A HN 0.848 nan 8.150 nan 0.000 0.504 8 L N 1.224 122.444 121.223 -0.005 0.000 2.322 8 L HA 0.540 4.882 4.340 0.003 0.000 0.279 8 L C -0.711 176.165 176.870 0.009 0.000 1.036 8 L CA -0.825 53.961 54.840 -0.091 0.000 0.807 8 L CB 1.585 43.552 42.059 -0.153 0.000 1.226 8 L HN 0.378 nan 8.230 nan 0.000 0.433 9 V N 3.571 123.488 119.914 0.006 0.000 2.407 9 V HA 0.408 4.529 4.120 0.003 0.000 0.291 9 V C -0.259 175.935 176.094 0.167 0.000 1.018 9 V CA -0.556 61.714 62.300 -0.050 0.000 0.842 9 V CB 2.044 33.542 31.823 -0.543 0.000 0.996 9 V HN 0.447 nan 8.190 nan 0.000 0.426 10 V N 3.701 123.679 119.914 0.107 0.000 2.409 10 V HA 0.424 4.546 4.120 0.003 0.000 0.290 10 V C -0.788 175.411 176.094 0.176 0.000 1.017 10 V CA -0.481 61.915 62.300 0.160 0.000 0.841 10 V CB 1.906 33.759 31.823 0.050 0.000 1.003 10 V HN 0.933 nan 8.190 nan 0.000 0.426 11 D N 4.113 124.656 120.400 0.240 0.000 2.427 11 D HA 0.347 4.989 4.640 0.003 0.000 0.226 11 D C -0.299 176.057 176.300 0.094 0.000 1.076 11 D CA -0.255 53.852 54.000 0.179 0.000 0.849 11 D CB 0.759 41.711 40.800 0.253 0.000 1.052 11 D HN 0.584 nan 8.370 nan 0.000 0.515 12 N N 2.112 120.863 118.700 0.085 0.000 2.419 12 N HA 0.648 5.390 4.740 0.003 0.000 0.277 12 N C -0.070 175.426 175.510 -0.023 0.000 1.006 12 N CA -0.713 52.340 53.050 0.006 0.000 0.923 12 N CB 2.039 40.547 38.487 0.035 0.000 1.140 12 N HN 0.378 nan 8.380 nan 0.000 0.488 13 G N -0.449 108.310 108.800 -0.067 0.000 2.600 13 G HA2 0.280 4.242 3.960 0.003 0.000 0.303 13 G HA3 0.280 4.242 3.960 0.003 0.000 0.303 13 G C 0.378 175.240 174.900 -0.065 0.000 1.253 13 G CA -0.654 44.416 45.100 -0.051 0.000 0.974 13 G HN 0.463 nan 8.290 nan 0.000 0.483 14 S N -0.197 115.473 115.700 -0.050 0.000 2.383 14 S HA -0.108 4.364 4.470 0.003 0.000 0.229 14 S C 2.175 176.767 174.600 -0.013 0.000 1.030 14 S CA 1.725 59.892 58.200 -0.054 0.000 1.002 14 S CB -0.113 63.038 63.200 -0.082 0.000 0.829 14 S HN 0.865 nan 8.310 nan 0.000 0.467 15 G N -0.437 108.349 108.800 -0.023 0.000 2.724 15 G HA2 0.350 4.312 3.960 0.003 0.000 0.205 15 G HA3 0.350 4.312 3.960 0.003 0.000 0.205 15 G C 0.232 175.112 174.900 -0.034 0.000 1.112 15 G CA -0.055 45.050 45.100 0.008 0.000 0.793 15 G HN 0.223 nan 8.290 nan 0.000 0.526 16 M N 0.560 120.107 119.600 -0.088 0.000 2.386 16 M HA 0.412 4.894 4.480 0.003 0.000 0.293 16 M C -1.401 174.760 176.300 -0.231 0.000 1.120 16 M CA -0.948 54.260 55.300 -0.153 0.000 0.909 16 M CB 1.355 33.895 32.600 -0.101 0.000 1.661 16 M HN -0.097 nan 8.290 nan 0.000 0.452 17 C N 2.564 121.583 119.300 -0.468 0.000 2.358 17 C HA 0.744 5.205 4.460 0.003 0.000 0.342 17 C C 0.167 174.876 174.990 -0.469 0.000 1.234 17 C CA -0.679 58.024 59.018 -0.524 0.000 1.969 17 C CB 1.085 28.294 27.740 -0.886 0.000 2.346 17 C HN 0.708 nan 8.230 nan 0.000 0.525 18 K N 1.702 121.981 120.400 -0.202 0.000 2.397 18 K HA 0.815 5.137 4.320 0.003 0.000 0.253 18 K C -0.819 175.748 176.600 -0.056 0.000 0.932 18 K CA 0.051 56.251 56.287 -0.146 0.000 0.795 18 K CB 1.790 34.265 32.500 -0.042 0.000 1.159 18 K HN 0.864 nan 8.250 nan 0.000 0.424 19 A N 1.208 123.932 122.820 -0.161 0.000 2.574 19 A HA 0.933 5.255 4.320 0.003 0.000 0.297 19 A C -0.562 176.989 177.584 -0.054 0.000 1.062 19 A CA -0.080 51.984 52.037 0.044 0.000 0.686 19 A CB 1.732 20.763 19.000 0.051 0.000 1.285 19 A HN 0.770 nan 8.150 nan 0.000 0.403 20 G N -0.404 108.492 108.800 0.160 0.000 2.393 20 G HA2 0.543 4.505 3.960 0.003 0.000 0.264 20 G HA3 0.543 4.505 3.960 0.003 0.000 0.264 20 G C -1.826 173.086 174.900 0.020 0.000 1.221 20 G CA -0.551 44.607 45.100 0.097 0.000 0.912 20 G HN 0.744 nan 8.290 nan 0.000 0.483 21 F N 1.485 121.674 119.950 0.399 0.000 2.458 21 F HA 0.720 5.249 4.527 0.003 0.000 0.336 21 F C 0.892 176.812 175.800 0.199 0.000 1.114 21 F CA -0.358 57.775 58.000 0.222 0.000 0.987 21 F CB 2.088 41.155 39.000 0.112 0.000 1.130 21 F HN 0.655 nan 8.300 nan 0.000 0.458 22 A N 1.832 124.769 122.820 0.196 0.000 2.524 22 A HA 0.459 4.781 4.320 0.003 0.000 0.250 22 A C 1.171 178.830 177.584 0.126 0.000 1.078 22 A CA 0.853 52.925 52.037 0.058 0.000 0.761 22 A CB -0.695 18.346 19.000 0.067 0.000 1.012 22 A HN 1.572 nan 8.150 nan 0.000 0.500 23 G N 2.304 111.150 108.800 0.077 0.000 2.253 23 G HA2 -0.156 3.806 3.960 0.003 0.000 0.209 23 G HA3 -0.156 3.806 3.960 0.003 0.000 0.209 23 G C -0.078 174.903 174.900 0.135 0.000 0.997 23 G CA 0.223 45.380 45.100 0.094 0.000 0.640 23 G HN 0.759 nan 8.290 nan 0.000 0.496 24 D N 0.781 121.323 120.400 0.237 0.000 2.348 24 D HA 0.489 5.131 4.640 0.003 0.000 0.249 24 D C 1.043 177.543 176.300 0.332 0.000 1.110 24 D CA 0.257 54.429 54.000 0.287 0.000 0.967 24 D CB 0.928 41.958 40.800 0.384 0.000 1.139 24 D HN 0.273 nan 8.370 nan 0.000 0.466 25 D N -1.133 119.409 120.400 0.236 0.000 2.369 25 D HA 0.322 4.964 4.640 0.003 0.000 0.211 25 D C -0.362 176.063 176.300 0.209 0.000 1.077 25 D CA -0.371 53.754 54.000 0.209 0.000 0.842 25 D CB 0.224 41.089 40.800 0.108 0.000 0.947 25 D HN 0.297 nan 8.370 nan 0.000 0.509 26 A N 0.519 123.420 122.820 0.135 0.000 2.594 26 A HA 0.579 4.901 4.320 0.003 0.000 0.296 26 A C -2.989 174.116 177.584 -0.797 0.000 1.061 26 A CA -1.323 50.559 52.037 -0.258 0.000 0.689 26 A CB 1.292 20.138 19.000 -0.256 0.000 1.280 26 A HN -0.061 nan 8.150 nan 0.000 0.406 27 P HA 0.222 nan 4.420 nan 0.000 0.269 27 P C 0.055 176.980 177.300 -0.625 0.000 1.215 27 P CA -0.043 62.148 63.100 -1.515 0.000 0.780 27 P CB 0.866 31.666 31.700 -1.499 0.000 0.898 28 R N 0.941 121.252 120.500 -0.315 0.000 2.223 28 R HA 0.250 4.592 4.340 0.003 0.000 0.198 28 R C 0.595 176.837 176.300 -0.097 0.000 0.984 28 R CA 0.358 56.384 56.100 -0.123 0.000 1.018 28 R CB 0.353 30.689 30.300 0.059 0.000 0.945 28 R HN 0.526 nan 8.270 nan 0.000 0.479 29 A N 1.228 123.987 122.820 -0.100 0.000 2.304 29 A HA 0.545 4.866 4.320 0.003 0.000 0.314 29 A C -0.820 176.770 177.584 0.011 0.000 1.187 29 A CA -0.440 51.617 52.037 0.032 0.000 0.810 29 A CB 1.547 20.634 19.000 0.145 0.000 1.183 29 A HN -0.033 nan 8.150 nan 0.000 0.487 30 V N 3.902 123.852 119.914 0.061 0.000 2.443 30 V HA 0.698 4.820 4.120 0.003 0.000 0.293 30 V C -0.950 175.235 176.094 0.152 0.000 1.021 30 V CA -0.313 61.993 62.300 0.009 0.000 0.848 30 V CB 0.524 32.342 31.823 -0.008 0.000 0.998 30 V HN 0.889 nan 8.190 nan 0.000 0.424 31 F N 3.932 123.883 119.950 0.001 0.000 2.645 31 F HA 0.885 5.414 4.527 0.003 0.000 0.310 31 F C -3.155 172.636 175.800 -0.014 0.000 1.102 31 F CA -3.222 54.779 58.000 0.001 0.000 0.952 31 F CB 1.336 40.348 39.000 0.021 0.000 1.326 31 F HN 0.231 nan 8.300 nan 0.000 0.456 32 P HA 0.092 nan 4.420 nan 0.000 0.266 32 P C -0.475 176.825 177.300 0.000 0.000 1.195 32 P CA -0.040 63.073 63.100 0.022 0.000 0.768 32 P CB 0.687 32.410 31.700 0.039 0.000 0.838 33 S N 2.879 118.526 115.700 -0.089 0.000 4.183 33 S HA 0.251 4.723 4.470 0.003 0.000 0.195 33 S C 0.432 174.920 174.600 -0.186 0.000 1.421 33 S CA -0.063 58.070 58.200 -0.112 0.000 0.920 33 S CB -1.159 61.972 63.200 -0.115 0.000 1.525 33 S HN 0.328 nan 8.310 nan 0.000 0.447 34 I N 1.561 122.022 120.570 -0.181 0.000 2.509 34 I HA 0.434 4.606 4.170 0.003 0.000 0.293 34 I C -0.729 175.265 176.117 -0.205 0.000 1.020 34 I CA -0.790 60.309 61.300 -0.336 0.000 1.088 34 I CB 2.101 39.903 38.000 -0.331 0.000 1.267 34 I HN 0.072 nan 8.210 nan 0.000 0.430 35 V N 4.810 124.594 119.914 -0.217 0.000 2.531 35 V HA 0.694 4.815 4.120 0.003 0.000 0.301 35 V C 0.200 176.235 176.094 -0.098 0.000 1.034 35 V CA -0.467 61.760 62.300 -0.123 0.000 0.865 35 V CB 1.697 33.462 31.823 -0.097 0.000 0.995 35 V HN 0.867 nan 8.190 nan 0.000 0.424 36 G N 3.680 112.464 108.800 -0.027 0.000 2.452 36 G HA2 0.784 4.746 3.960 0.003 0.000 0.324 36 G HA3 0.784 4.746 3.960 0.003 0.000 0.324 36 G C -1.079 173.863 174.900 0.071 0.000 1.214 36 G CA -0.742 44.369 45.100 0.018 0.000 0.947 36 G HN 0.637 nan 8.290 nan 0.000 0.478 37 R N 1.743 122.275 120.500 0.054 0.000 2.673 37 R HA 0.527 4.869 4.340 0.003 0.000 0.281 37 R C -2.790 173.546 176.300 0.059 0.000 0.991 37 R CA -1.629 54.497 56.100 0.044 0.000 0.896 37 R CB 2.592 32.898 30.300 0.010 0.000 1.201 37 R HN 0.299 nan 8.270 nan 0.000 0.457 38 P HA 0.030 nan 4.420 nan 0.000 0.267 38 P C -0.604 176.720 177.300 0.039 0.000 1.200 38 P CA 0.070 63.209 63.100 0.065 0.000 0.772 38 P CB 0.563 32.299 31.700 0.059 0.000 0.855 52 S N -0.340 115.122 115.700 -0.398 0.000 2.668 52 S HA 0.608 5.080 4.470 0.003 0.000 0.277 52 S C -2.059 172.298 174.600 -0.404 0.000 1.170 52 S CA -0.508 57.526 58.200 -0.278 0.000 0.994 52 S CB 0.677 63.790 63.200 -0.145 0.000 1.051 52 S HN 0.239 nan 8.310 nan 0.000 0.484 53 Y N 2.188 122.464 120.300 -0.040 0.000 2.524 53 Y HA 0.765 5.317 4.550 0.003 0.000 0.344 53 Y C -0.158 175.663 175.900 -0.132 0.000 1.012 53 Y CA -0.964 57.093 58.100 -0.072 0.000 1.068 53 Y CB 2.131 40.551 38.460 -0.067 0.000 1.249 53 Y HN 0.389 nan 8.280 nan 0.000 0.468 54 V N 1.599 121.480 119.914 -0.055 0.000 2.733 54 V HA 0.760 4.882 4.120 0.003 0.000 0.306 54 V C 0.275 176.116 176.094 -0.422 0.000 1.084 54 V CA -0.152 61.980 62.300 -0.281 0.000 0.905 54 V CB 1.063 32.606 31.823 -0.467 0.000 1.010 54 V HN 1.116 nan 8.190 nan 0.000 0.424 55 G N 4.029 112.702 108.800 -0.212 0.000 2.554 55 G HA2 -0.219 3.743 3.960 0.003 0.000 0.253 55 G HA3 -0.219 3.743 3.960 0.003 0.000 0.253 55 G C 0.458 175.336 174.900 -0.036 0.000 1.172 55 G CA 0.528 45.584 45.100 -0.073 0.000 0.950 55 G HN 0.583 nan 8.290 nan 0.000 0.557 56 D N 0.599 120.987 120.400 -0.021 0.000 2.097 56 D HA -0.055 4.587 4.640 0.003 0.000 0.197 56 D C 2.053 178.325 176.300 -0.047 0.000 0.984 56 D CA 1.480 55.479 54.000 -0.001 0.000 0.826 56 D CB -0.269 40.544 40.800 0.022 0.000 0.973 56 D HN 0.614 nan 8.370 nan 0.000 0.460 57 E N 0.833 120.995 120.200 -0.063 0.000 2.108 57 E HA -0.238 4.113 4.350 0.003 0.000 0.203 57 E C 1.995 178.493 176.600 -0.171 0.000 1.022 57 E CA 1.466 57.809 56.400 -0.095 0.000 0.823 57 E CB -0.015 29.673 29.700 -0.020 0.000 0.744 57 E HN 0.191 nan 8.360 nan 0.000 0.456 58 A N 0.287 123.035 122.820 -0.121 0.000 2.015 58 A HA -0.158 4.164 4.320 0.003 0.000 0.219 58 A C 2.080 179.596 177.584 -0.115 0.000 1.163 58 A CA 0.970 52.937 52.037 -0.116 0.000 0.646 58 A CB -0.236 18.726 19.000 -0.063 0.000 0.806 58 A HN 0.227 nan 8.150 nan 0.000 0.448 59 Q N 0.351 120.099 119.800 -0.087 0.000 2.096 59 Q HA -0.104 4.238 4.340 0.003 0.000 0.197 59 Q C 2.437 178.399 176.000 -0.063 0.000 0.964 59 Q CA 1.873 57.640 55.803 -0.060 0.000 0.838 59 Q CB -0.251 28.471 28.738 -0.027 0.000 0.906 59 Q HN 0.772 nan 8.270 nan 0.000 0.444 60 S N 0.330 115.983 115.700 -0.079 0.000 2.428 60 S HA -0.044 4.428 4.470 0.003 0.000 0.230 60 S C 1.313 175.848 174.600 -0.108 0.000 1.014 60 S CA 0.712 58.864 58.200 -0.079 0.000 0.957 60 S CB -0.122 63.034 63.200 -0.073 0.000 0.784 60 S HN 0.254 nan 8.310 nan 0.000 0.499 61 K N 1.683 121.979 120.400 -0.174 0.000 2.520 61 K HA 0.186 4.508 4.320 0.003 0.000 0.205 61 K C 1.866 178.389 176.600 -0.128 0.000 1.035 61 K CA -0.201 55.966 56.287 -0.200 0.000 1.188 61 K CB 0.030 32.286 32.500 -0.407 0.000 0.894 61 K HN 0.464 nan 8.250 nan 0.000 0.497 62 R N 0.425 120.874 120.500 -0.084 0.000 2.193 62 R HA -0.079 4.263 4.340 0.003 0.000 0.229 62 R C 1.690 177.974 176.300 -0.026 0.000 1.110 62 R CA 1.576 57.647 56.100 -0.047 0.000 0.988 62 R CB -0.571 29.712 30.300 -0.028 0.000 0.871 62 R HN 0.191 nan 8.270 nan 0.000 0.458 63 G N 2.253 111.036 108.800 -0.029 0.000 2.448 63 G HA2 -0.180 3.782 3.960 0.003 0.000 0.219 63 G HA3 -0.180 3.782 3.960 0.003 0.000 0.219 63 G C 1.481 176.376 174.900 -0.008 0.000 1.127 63 G CA 0.950 46.042 45.100 -0.013 0.000 0.766 63 G HN 0.583 nan 8.290 nan 0.000 0.552 64 I N -2.638 117.923 120.570 -0.015 0.000 4.025 64 I HA 0.508 4.680 4.170 0.003 0.000 0.336 64 I C -0.215 175.913 176.117 0.018 0.000 1.390 64 I CA -0.340 60.961 61.300 0.002 0.000 1.099 64 I CB 0.330 38.331 38.000 0.003 0.000 1.049 64 I HN -0.170 nan 8.210 nan 0.000 0.394 65 L N 0.684 121.913 121.223 0.010 0.000 2.370 65 L HA 0.545 4.886 4.340 0.003 0.000 0.266 65 L C -0.367 176.514 176.870 0.019 0.000 1.002 65 L CA -0.690 54.166 54.840 0.027 0.000 0.818 65 L CB 2.183 44.260 42.059 0.030 0.000 1.325 65 L HN -0.083 nan 8.230 nan 0.000 0.418 66 T N 3.684 118.252 114.554 0.024 0.000 2.728 66 T HA 0.469 4.821 4.350 0.003 0.000 0.296 66 T C -0.037 174.666 174.700 0.004 0.000 0.940 66 T CA -0.297 61.814 62.100 0.019 0.000 1.013 66 T CB 0.132 69.012 68.868 0.021 0.000 0.912 66 T HN 0.233 nan 8.240 nan 0.000 0.484 67 L N 4.278 125.499 121.223 -0.003 0.000 2.292 67 L HA 0.512 4.854 4.340 0.003 0.000 0.284 67 L C 0.524 177.352 176.870 -0.071 0.000 1.065 67 L CA -0.855 53.943 54.840 -0.069 0.000 0.806 67 L CB 0.632 42.638 42.059 -0.090 0.000 1.175 67 L HN 0.257 nan 8.230 nan 0.000 0.431 68 K N 2.852 123.155 120.400 -0.162 0.000 2.203 68 K HA 0.449 4.771 4.320 0.003 0.000 0.251 68 K C -1.296 175.121 176.600 -0.304 0.000 0.944 68 K CA -0.633 55.589 56.287 -0.109 0.000 0.829 68 K CB 2.113 34.571 32.500 -0.069 0.000 1.125 68 K HN 0.291 nan 8.250 nan 0.000 0.430 69 Y N 1.900 122.151 120.300 -0.082 0.000 2.712 69 Y HA 0.224 4.776 4.550 0.004 0.000 0.328 69 Y C -1.539 174.276 175.900 -0.142 0.000 0.995 69 Y CA -1.950 56.084 58.100 -0.110 0.000 1.283 69 Y CB 1.232 39.623 38.460 -0.114 0.000 1.092 69 Y HN 0.459 nan 8.280 nan 0.000 0.519 70 P HA -0.020 nan 4.420 nan 0.000 0.229 70 P C -0.131 177.043 177.300 -0.208 0.000 1.160 70 P CA 1.201 64.201 63.100 -0.166 0.000 0.777 70 P CB 0.635 32.190 31.700 -0.243 0.000 0.814 71 I N 0.314 120.790 120.570 -0.157 0.000 2.330 71 I HA 0.216 4.388 4.170 0.003 0.000 0.289 71 I C 0.120 176.160 176.117 -0.129 0.000 1.001 71 I CA -0.466 60.739 61.300 -0.159 0.000 1.193 71 I CB 1.472 39.384 38.000 -0.146 0.000 1.345 71 I HN -0.247 nan 8.210 nan 0.000 0.461 72 E N 5.707 125.819 120.200 -0.146 0.000 2.191 72 E HA 0.352 4.704 4.350 0.003 0.000 0.263 72 E C -0.658 175.835 176.600 -0.178 0.000 0.881 72 E CA -0.702 55.545 56.400 -0.256 0.000 0.757 72 E CB 0.900 30.467 29.700 -0.221 0.000 1.147 72 E HN 0.537 nan 8.360 nan 0.000 0.414 73 H N 1.907 120.947 119.070 -0.050 0.000 2.820 73 H HA -0.237 4.321 4.556 0.003 0.000 0.295 73 H C 1.038 176.367 175.328 0.002 0.000 1.187 73 H CA 1.150 57.173 56.048 -0.041 0.000 1.144 73 H CB -1.509 28.224 29.762 -0.049 0.000 1.354 73 H HN 1.079 nan 8.280 nan 0.000 0.395 74 G N -0.822 108.007 108.800 0.049 0.000 2.253 74 G HA2 -0.305 3.657 3.960 0.003 0.000 0.251 74 G HA3 -0.305 3.657 3.960 0.003 0.000 0.251 74 G C 0.234 175.154 174.900 0.033 0.000 0.998 74 G CA 0.244 45.380 45.100 0.061 0.000 0.621 74 G HN 0.406 nan 8.290 nan 0.000 0.524 75 I N 2.035 122.620 120.570 0.025 0.000 2.336 75 I HA 0.384 4.556 4.170 0.003 0.000 0.292 75 I C 1.060 177.111 176.117 -0.110 0.000 0.991 75 I CA -1.080 60.218 61.300 -0.003 0.000 1.227 75 I CB 1.317 39.345 38.000 0.047 0.000 1.366 75 I HN -0.107 nan 8.210 nan 0.000 0.466 76 V N 6.736 126.519 119.914 -0.217 0.000 2.458 76 V HA -0.034 4.088 4.120 0.003 0.000 0.287 76 V C 1.625 177.448 176.094 -0.451 0.000 1.009 76 V CA 0.652 62.661 62.300 -0.485 0.000 1.091 76 V CB 0.329 31.556 31.823 -0.992 0.000 0.960 76 V HN 0.996 nan 8.190 nan 0.000 0.476 77 T N 0.657 115.007 114.554 -0.339 0.000 3.015 77 T HA 0.099 4.451 4.350 0.003 0.000 0.250 77 T C 0.732 175.289 174.700 -0.239 0.000 1.057 77 T CA -0.028 61.944 62.100 -0.213 0.000 1.066 77 T CB 0.110 68.919 68.868 -0.099 0.000 0.959 77 T HN 0.459 nan 8.240 nan 0.000 0.488 78 N N -0.257 118.237 118.700 -0.343 0.000 2.524 78 N HA 0.268 5.009 4.740 0.003 0.000 0.261 78 N C -0.898 174.441 175.510 -0.286 0.000 0.998 78 N CA -0.717 52.202 53.050 -0.218 0.000 0.915 78 N CB 1.135 39.550 38.487 -0.121 0.000 1.187 78 N HN 0.322 nan 8.380 nan 0.000 0.507 79 W N 1.738 123.035 121.300 -0.005 0.000 2.770 79 W HA 0.078 4.740 4.660 0.003 0.000 0.256 79 W C 1.091 177.614 176.519 0.008 0.000 1.291 79 W CA 0.036 57.383 57.345 0.003 0.000 1.396 79 W CB 0.497 29.989 29.460 0.054 0.000 1.114 79 W HN 0.560 nan 8.180 nan 0.000 0.637 80 D N -0.068 120.443 120.400 0.184 0.000 2.120 80 D HA -0.172 4.470 4.640 0.003 0.000 0.202 80 D C 1.559 177.897 176.300 0.063 0.000 0.972 80 D CA 1.473 55.548 54.000 0.125 0.000 0.837 80 D CB -0.302 40.549 40.800 0.085 0.000 0.989 80 D HN -0.059 nan 8.370 nan 0.000 0.469 81 D N 0.011 120.409 120.400 -0.003 0.000 2.144 81 D HA -0.107 4.535 4.640 0.003 0.000 0.200 81 D C 1.849 178.084 176.300 -0.108 0.000 0.978 81 D CA 0.596 54.564 54.000 -0.054 0.000 0.833 81 D CB -0.162 40.586 40.800 -0.087 0.000 0.961 81 D HN 0.103 nan 8.370 nan 0.000 0.470 82 M N 0.962 120.448 119.600 -0.190 0.000 2.132 82 M HA -0.117 4.365 4.480 0.003 0.000 0.263 82 M C 1.848 177.951 176.300 -0.329 0.000 1.065 82 M CA 1.444 56.495 55.300 -0.414 0.000 1.122 82 M CB -0.181 32.055 32.600 -0.606 0.000 1.365 82 M HN -0.076 nan 8.290 nan 0.000 0.411 83 E N -0.335 119.899 120.200 0.056 0.000 2.118 83 E HA -0.253 4.099 4.350 0.003 0.000 0.195 83 E C 1.812 178.660 176.600 0.413 0.000 0.992 83 E CA 1.370 58.007 56.400 0.396 0.000 0.804 83 E CB 0.020 29.941 29.700 0.369 0.000 0.741 83 E HN 0.550 nan 8.360 nan 0.000 0.458 84 K N 0.183 120.711 120.400 0.214 0.000 2.057 84 K HA -0.115 4.207 4.320 0.003 0.000 0.207 84 K C 2.194 178.940 176.600 0.244 0.000 1.049 84 K CA 1.299 57.722 56.287 0.227 0.000 0.931 84 K CB -0.106 32.453 32.500 0.098 0.000 0.714 84 K HN 0.184 nan 8.250 nan 0.000 0.440 85 I N -0.159 120.460 120.570 0.083 0.000 2.127 85 I HA -0.304 3.868 4.170 0.003 0.000 0.241 85 I C 2.124 178.336 176.117 0.159 0.000 1.075 85 I CA 1.195 62.541 61.300 0.075 0.000 1.334 85 I CB -0.281 37.658 38.000 -0.100 0.000 1.040 85 I HN 0.325 nan 8.210 nan 0.000 0.405 86 W N 0.541 121.864 121.300 0.037 0.000 2.358 86 W HA -0.218 4.444 4.660 0.003 0.000 0.303 86 W C 2.723 179.028 176.519 -0.357 0.000 1.208 86 W CA 1.675 58.836 57.345 -0.307 0.000 1.274 86 W CB -1.431 27.840 29.460 -0.315 0.000 1.138 86 W HN 0.343 nan 8.180 nan 0.000 0.515 87 H N -0.991 118.312 119.070 0.388 0.000 2.265 87 H HA -0.268 4.290 4.556 0.003 0.000 0.295 87 H C 2.285 177.813 175.328 0.334 0.000 1.084 87 H CA 2.851 59.229 56.048 0.550 0.000 1.261 87 H CB -0.844 29.282 29.762 0.605 0.000 1.360 87 H HN 0.124 nan 8.280 nan 0.000 0.487 88 H N -0.665 118.491 119.070 0.143 0.000 2.319 88 H HA -0.148 4.410 4.556 0.003 0.000 0.297 88 H C 2.134 177.369 175.328 -0.154 0.000 1.097 88 H CA 2.639 58.664 56.048 -0.038 0.000 1.285 88 H CB -0.560 29.159 29.762 -0.071 0.000 1.368 88 H HN 0.430 nan 8.280 nan 0.000 0.495 89 T N 0.118 114.608 114.554 -0.107 0.000 2.699 89 T HA -0.171 4.180 4.350 0.003 0.000 0.268 89 T C 1.541 176.065 174.700 -0.294 0.000 1.036 89 T CA 1.596 63.579 62.100 -0.195 0.000 1.147 89 T CB -0.369 68.402 68.868 -0.162 0.000 0.862 89 T HN 0.201 nan 8.240 nan 0.000 0.446 90 F N -0.505 119.275 119.950 -0.285 0.000 2.179 90 F HA 0.190 4.719 4.527 0.003 0.000 0.292 90 F C 1.999 177.544 175.800 -0.425 0.000 1.089 90 F CA 0.071 57.795 58.000 -0.459 0.000 1.295 90 F CB -0.805 37.742 39.000 -0.755 0.000 1.041 90 F HN 0.154 nan 8.300 nan 0.000 0.487 91 Y N -0.235 120.033 120.300 -0.054 0.000 2.343 91 Y HA 0.005 4.557 4.550 0.003 0.000 0.294 91 Y C 1.998 177.799 175.900 -0.165 0.000 1.122 91 Y CA 0.795 58.823 58.100 -0.121 0.000 1.173 91 Y CB -0.843 37.472 38.460 -0.243 0.000 1.077 91 Y HN -0.019 nan 8.280 nan 0.000 0.542 92 N N -0.651 117.943 118.700 -0.177 0.000 2.349 92 N HA -0.058 4.683 4.740 0.003 0.000 0.180 92 N C 1.543 176.859 175.510 -0.322 0.000 1.024 92 N CA 1.122 53.990 53.050 -0.302 0.000 0.869 92 N CB -0.134 38.016 38.487 -0.562 0.000 1.022 92 N HN 0.201 nan 8.380 nan 0.000 0.433 93 E N 0.383 120.323 120.200 -0.433 0.000 2.086 93 E HA 0.108 4.460 4.350 0.003 0.000 0.190 93 E C 1.664 178.215 176.600 -0.082 0.000 0.975 93 E CA 0.583 56.832 56.400 -0.252 0.000 0.813 93 E CB 0.121 29.663 29.700 -0.263 0.000 0.768 93 E HN 0.321 nan 8.360 nan 0.000 0.457 94 L N -0.078 121.107 121.223 -0.062 0.000 2.463 94 L HA 0.174 4.516 4.340 0.003 0.000 0.219 94 L C 0.343 177.273 176.870 0.101 0.000 1.088 94 L CA -0.007 54.850 54.840 0.030 0.000 0.849 94 L CB 0.097 42.111 42.059 -0.076 0.000 1.012 94 L HN -0.018 nan 8.230 nan 0.000 0.468 95 R N 0.538 121.066 120.500 0.047 0.000 3.264 95 R HA -0.139 4.203 4.340 0.003 0.000 0.251 95 R C -0.522 175.850 176.300 0.121 0.000 0.971 95 R CA 0.590 56.741 56.100 0.085 0.000 0.658 95 R CB -2.275 28.067 30.300 0.070 0.000 1.095 95 R HN 0.361 nan 8.270 nan 0.000 0.443 96 V N -4.275 115.693 119.914 0.089 0.000 3.145 96 V HA 0.983 5.105 4.120 0.003 0.000 0.311 96 V C -0.221 175.889 176.094 0.026 0.000 1.238 96 V CA -0.607 61.745 62.300 0.088 0.000 1.066 96 V CB 2.388 34.220 31.823 0.015 0.000 1.144 96 V HN 0.230 nan 8.190 nan 0.000 0.465 97 A N 0.247 123.109 122.820 0.071 0.000 2.319 97 A HA 0.845 5.167 4.320 0.003 0.000 0.310 97 A C -1.942 175.564 177.584 -0.130 0.000 1.152 97 A CA -1.750 50.291 52.037 0.006 0.000 0.783 97 A CB 1.329 20.407 19.000 0.130 0.000 1.184 97 A HN 0.682 nan 8.150 nan 0.000 0.474 98 P HA -0.222 nan 4.420 nan 0.000 0.216 98 P C 1.207 178.344 177.300 -0.273 0.000 1.150 98 P CA 1.618 64.345 63.100 -0.622 0.000 0.843 98 P CB 0.241 31.497 31.700 -0.741 0.000 0.787 99 E N 0.275 120.398 120.200 -0.127 0.000 2.409 99 E HA -0.171 4.181 4.350 0.003 0.000 0.198 99 E C 1.259 177.782 176.600 -0.128 0.000 1.024 99 E CA 1.066 57.417 56.400 -0.081 0.000 0.861 99 E CB -0.748 28.943 29.700 -0.015 0.000 0.788 99 E HN 0.402 nan 8.360 nan 0.000 0.521 100 E N -0.171 119.921 120.200 -0.180 0.000 2.447 100 E HA 0.054 4.406 4.350 0.003 0.000 0.195 100 E C -0.042 176.195 176.600 -0.606 0.000 1.028 100 E CA 0.222 56.410 56.400 -0.353 0.000 0.876 100 E CB 0.283 29.750 29.700 -0.389 0.000 0.885 100 E HN 0.282 nan 8.360 nan 0.000 0.500 101 H N 0.014 118.970 119.070 -0.190 0.000 2.589 101 H HA 0.279 4.837 4.556 0.003 0.000 0.351 101 H C -2.538 172.601 175.328 -0.315 0.000 1.074 101 H CA -2.587 53.329 56.048 -0.220 0.000 1.203 101 H CB 1.534 31.179 29.762 -0.195 0.000 1.558 101 H HN -0.076 nan 8.280 nan 0.000 0.522 102 P HA 0.042 nan 4.420 nan 0.000 0.271 102 P C -0.462 176.601 177.300 -0.395 0.000 1.216 102 P CA -0.280 62.453 63.100 -0.611 0.000 0.776 102 P CB 0.890 31.817 31.700 -1.289 0.000 0.881 103 V N 4.384 124.150 119.914 -0.246 0.000 2.443 103 V HA 0.262 4.384 4.120 0.003 0.000 0.293 103 V C 0.090 176.344 176.094 0.267 0.000 1.021 103 V CA -0.650 61.643 62.300 -0.012 0.000 0.848 103 V CB 1.662 33.418 31.823 -0.112 0.000 0.998 103 V HN 0.473 nan 8.190 nan 0.000 0.424 104 L N 6.270 127.695 121.223 0.336 0.000 2.260 104 L HA 0.523 4.865 4.340 0.003 0.000 0.289 104 L C -0.685 176.248 176.870 0.106 0.000 1.057 104 L CA -0.160 54.853 54.840 0.288 0.000 0.811 104 L CB 0.812 42.976 42.059 0.176 0.000 1.184 104 L HN 0.545 nan 8.230 nan 0.000 0.429 105 L N 3.435 124.706 121.223 0.081 0.000 2.352 105 L HA 0.586 4.928 4.340 0.003 0.000 0.269 105 L C 0.387 177.301 176.870 0.073 0.000 1.034 105 L CA -0.628 54.240 54.840 0.046 0.000 0.806 105 L CB 2.068 44.116 42.059 -0.018 0.000 1.244 105 L HN 0.543 nan 8.230 nan 0.000 0.447 106 T N -1.645 112.963 114.554 0.090 0.000 2.932 106 T HA 0.680 5.032 4.350 0.003 0.000 0.289 106 T C -0.732 174.020 174.700 0.086 0.000 1.039 106 T CA -0.777 61.363 62.100 0.066 0.000 1.024 106 T CB 2.200 71.099 68.868 0.052 0.000 1.090 106 T HN 0.765 nan 8.240 nan 0.000 0.496 107 E N 0.574 120.807 120.200 0.054 0.000 2.408 107 E HA 0.657 5.009 4.350 0.003 0.000 0.275 107 E C -0.805 175.803 176.600 0.014 0.000 0.935 107 E CA -1.620 54.816 56.400 0.060 0.000 0.775 107 E CB 1.708 31.450 29.700 0.070 0.000 1.277 107 E HN 0.871 nan 8.360 nan 0.000 0.455 108 A N 2.018 124.844 122.820 0.010 0.000 2.386 108 A HA 0.437 4.759 4.320 0.003 0.000 0.248 108 A C -2.239 175.268 177.584 -0.128 0.000 1.082 108 A CA -1.145 50.860 52.037 -0.053 0.000 0.789 108 A CB -0.439 18.570 19.000 0.015 0.000 1.025 108 A HN 0.488 nan 8.150 nan 0.000 0.490 109 P HA 0.264 nan 4.420 nan 0.000 0.268 109 P C 0.139 177.324 177.300 -0.193 0.000 1.205 109 P CA 0.237 63.162 63.100 -0.292 0.000 0.771 109 P CB 0.232 31.634 31.700 -0.495 0.000 0.858 110 L N -1.681 119.501 121.223 -0.069 0.000 4.291 110 L HA -0.265 4.077 4.340 0.003 0.000 0.413 110 L C 0.476 177.369 176.870 0.038 0.000 1.162 110 L CA -0.083 54.758 54.840 0.001 0.000 0.961 110 L CB -1.903 40.164 42.059 0.013 0.000 2.095 110 L HN 0.493 nan 8.230 nan 0.000 0.838 111 N N 1.901 120.626 118.700 0.042 0.000 2.411 111 N HA 0.176 4.918 4.740 0.003 0.000 0.261 111 N C -2.087 173.490 175.510 0.111 0.000 1.248 111 N CA -0.841 52.260 53.050 0.084 0.000 0.885 111 N CB 0.620 39.163 38.487 0.092 0.000 1.062 111 N HN -0.023 nan 8.380 nan 0.000 0.471 112 P HA -0.008 nan 4.420 nan 0.000 0.264 112 P C 0.456 177.853 177.300 0.160 0.000 1.183 112 P CA 0.076 63.253 63.100 0.128 0.000 0.763 112 P CB 0.506 32.287 31.700 0.135 0.000 0.807 113 K N 2.656 123.145 120.400 0.147 0.000 2.107 113 K HA -0.281 4.041 4.320 0.003 0.000 0.211 113 K C 1.892 178.644 176.600 0.253 0.000 1.049 113 K CA 2.154 58.574 56.287 0.221 0.000 0.927 113 K CB -0.572 31.954 32.500 0.042 0.000 0.714 113 K HN 0.508 nan 8.250 nan 0.000 0.452 114 A N 1.636 124.557 122.820 0.167 0.000 1.933 114 A HA -0.209 4.113 4.320 0.003 0.000 0.218 114 A C 1.792 179.458 177.584 0.136 0.000 1.175 114 A CA 1.681 53.800 52.037 0.137 0.000 0.628 114 A CB -0.599 18.467 19.000 0.111 0.000 0.814 114 A HN 0.373 nan 8.150 nan 0.000 0.444 115 N N -0.533 118.307 118.700 0.233 0.000 2.120 115 N HA -0.176 4.566 4.740 0.003 0.000 0.188 115 N C 1.936 177.615 175.510 0.282 0.000 1.024 115 N CA 1.378 54.660 53.050 0.387 0.000 0.852 115 N CB -0.206 38.555 38.487 0.456 0.000 1.003 115 N HN 0.538 nan 8.380 nan 0.000 0.424 116 R N 1.295 121.913 120.500 0.196 0.000 2.096 116 R HA -0.077 4.265 4.340 0.003 0.000 0.235 116 R C 1.845 178.147 176.300 0.005 0.000 1.127 116 R CA 1.007 57.166 56.100 0.098 0.000 0.968 116 R CB -0.302 30.023 30.300 0.041 0.000 0.861 116 R HN 0.393 nan 8.270 nan 0.000 0.440 117 E N 1.043 121.249 120.200 0.010 0.000 2.031 117 E HA -0.199 4.153 4.350 0.003 0.000 0.193 117 E C 1.961 178.534 176.600 -0.046 0.000 0.994 117 E CA 1.087 57.484 56.400 -0.004 0.000 0.800 117 E CB 0.006 29.749 29.700 0.072 0.000 0.752 117 E HN 0.021 nan 8.360 nan 0.000 0.447 118 K N 0.885 121.184 120.400 -0.168 0.000 2.147 118 K HA -0.097 4.225 4.320 0.003 0.000 0.205 118 K C 1.922 178.326 176.600 -0.327 0.000 1.049 118 K CA 1.143 57.182 56.287 -0.414 0.000 0.936 118 K CB -0.125 31.795 32.500 -0.967 0.000 0.722 118 K HN 0.070 nan 8.250 nan 0.000 0.446 119 M N -0.454 119.079 119.600 -0.113 0.000 2.132 119 M HA -0.172 4.309 4.480 0.003 0.000 0.263 119 M C 1.531 177.829 176.300 -0.003 0.000 1.065 119 M CA 1.770 57.161 55.300 0.152 0.000 1.122 119 M CB -0.112 32.658 32.600 0.283 0.000 1.365 119 M HN 0.156 nan 8.290 nan 0.000 0.411 120 T N -0.157 114.381 114.554 -0.027 0.000 2.701 120 T HA -0.244 4.108 4.350 0.003 0.000 0.263 120 T C 1.558 176.219 174.700 -0.064 0.000 1.040 120 T CA 1.750 63.820 62.100 -0.050 0.000 1.147 120 T CB -0.377 68.535 68.868 0.073 0.000 0.865 120 T HN 0.526 nan 8.240 nan 0.000 0.426 121 Q N 0.609 120.435 119.800 0.043 0.000 2.096 121 Q HA -0.157 4.185 4.340 0.003 0.000 0.208 121 Q C 2.279 178.282 176.000 0.005 0.000 0.993 121 Q CA 1.756 57.601 55.803 0.069 0.000 0.862 121 Q CB -0.443 28.359 28.738 0.107 0.000 0.915 121 Q HN 0.538 nan 8.270 nan 0.000 0.416 122 I N 0.090 120.681 120.570 0.034 0.000 2.264 122 I HA -0.292 3.880 4.170 0.003 0.000 0.248 122 I C 2.405 178.614 176.117 0.152 0.000 1.111 122 I CA 0.859 62.245 61.300 0.142 0.000 1.382 122 I CB -0.262 37.956 38.000 0.363 0.000 1.060 122 I HN 0.419 nan 8.210 nan 0.000 0.418 123 M N -0.480 119.095 119.600 -0.042 0.000 2.156 123 M HA -0.130 4.352 4.480 0.003 0.000 0.264 123 M C 2.307 178.521 176.300 -0.144 0.000 1.067 123 M CA 1.890 57.117 55.300 -0.121 0.000 1.131 123 M CB -0.898 31.396 32.600 -0.509 0.000 1.368 123 M HN 0.120 nan 8.290 nan 0.000 0.416 124 F N 0.701 120.529 119.950 -0.203 0.000 2.187 124 F HA -0.064 4.465 4.527 0.003 0.000 0.295 124 F C 2.417 178.119 175.800 -0.163 0.000 1.091 124 F CA 1.107 58.929 58.000 -0.298 0.000 1.308 124 F CB -0.541 37.982 39.000 -0.795 0.000 1.030 124 F HN 0.255 nan 8.300 nan 0.000 0.487 125 E N -1.101 119.133 120.200 0.056 0.000 2.140 125 E HA -0.051 4.301 4.350 0.003 0.000 0.191 125 E C 1.977 178.580 176.600 0.006 0.000 0.973 125 E CA 1.373 57.812 56.400 0.066 0.000 0.829 125 E CB -0.102 29.660 29.700 0.102 0.000 0.781 125 E HN 0.246 nan 8.360 nan 0.000 0.466 126 T N 0.132 114.654 114.554 -0.053 0.000 2.894 126 T HA 0.011 4.363 4.350 0.003 0.000 0.258 126 T C 1.054 175.529 174.700 -0.375 0.000 1.043 126 T CA 0.786 62.734 62.100 -0.255 0.000 1.141 126 T CB -0.028 68.600 68.868 -0.400 0.000 0.873 126 T HN 0.046 nan 8.240 nan 0.000 0.449 127 F N 0.751 120.737 119.950 0.060 0.000 2.682 127 F HA 0.385 4.914 4.527 0.003 0.000 0.308 127 F C 0.676 176.452 175.800 -0.040 0.000 1.093 127 F CA -0.923 57.093 58.000 0.026 0.000 1.244 127 F CB -0.639 38.340 39.000 -0.033 0.000 1.052 127 F HN 0.005 nan 8.300 nan 0.000 0.573 128 N N 0.671 119.440 118.700 0.116 0.000 2.721 128 N HA -0.177 4.565 4.740 0.003 0.000 0.249 128 N C -0.112 175.443 175.510 0.074 0.000 1.072 128 N CA 0.698 53.808 53.050 0.101 0.000 0.710 128 N CB -1.115 37.416 38.487 0.074 0.000 0.993 128 N HN 0.341 nan 8.380 nan 0.000 0.547 129 T N -2.439 112.119 114.554 0.006 0.000 2.932 129 T HA 0.152 4.504 4.350 0.003 0.000 0.312 129 T C -0.971 173.775 174.700 0.077 0.000 1.071 129 T CA -1.115 60.927 62.100 -0.096 0.000 1.128 129 T CB 1.324 69.999 68.868 -0.321 0.000 0.984 129 T HN -0.063 nan 8.240 nan 0.000 0.549 130 P HA 0.169 nan 4.420 nan 0.000 0.220 130 P C 0.223 177.594 177.300 0.118 0.000 1.152 130 P CA 0.711 63.831 63.100 0.033 0.000 0.812 130 P CB 0.138 31.784 31.700 -0.090 0.000 0.792 131 A N -0.697 122.118 122.820 -0.009 0.000 2.594 131 A HA 0.791 5.113 4.320 0.003 0.000 0.295 131 A C -0.807 176.722 177.584 -0.091 0.000 1.071 131 A CA -0.542 51.502 52.037 0.011 0.000 0.685 131 A CB 1.342 20.168 19.000 -0.290 0.000 1.285 131 A HN 0.110 nan 8.150 nan 0.000 0.405 132 M N 0.046 119.756 119.600 0.183 0.000 2.721 132 M HA 0.874 5.356 4.480 0.003 0.000 0.271 132 M C -1.621 175.015 176.300 0.561 0.000 1.259 132 M CA -0.519 54.914 55.300 0.221 0.000 0.835 132 M CB 1.444 33.874 32.600 -0.284 0.000 1.689 132 M HN 0.931 nan 8.290 nan 0.000 0.470 133 Y N -0.133 120.359 120.300 0.319 0.000 2.552 133 Y HA 0.756 5.308 4.550 0.003 0.000 0.337 133 Y C -2.111 173.840 175.900 0.084 0.000 1.094 133 Y CA -0.939 57.268 58.100 0.179 0.000 1.028 133 Y CB 2.150 40.689 38.460 0.132 0.000 1.321 133 Y HN 0.909 nan 8.280 nan 0.000 0.456 134 V N 4.877 124.584 119.914 -0.345 0.000 2.483 134 V HA 0.956 5.078 4.120 0.003 0.000 0.297 134 V C -1.274 174.734 176.094 -0.143 0.000 1.027 134 V CA 0.032 62.243 62.300 -0.148 0.000 0.855 134 V CB 0.842 32.599 31.823 -0.111 0.000 0.995 134 V HN 1.018 nan 8.190 nan 0.000 0.424 135 A N 6.552 129.407 122.820 0.057 0.000 2.384 135 A HA 0.863 5.185 4.320 0.003 0.000 0.312 135 A C -0.566 177.027 177.584 0.015 0.000 1.113 135 A CA -0.893 51.198 52.037 0.090 0.000 0.779 135 A CB 1.293 20.368 19.000 0.125 0.000 1.307 135 A HN 0.877 nan 8.150 nan 0.000 0.436 136 I N 1.787 122.349 120.570 -0.013 0.000 2.416 136 I HA 0.036 4.208 4.170 0.003 0.000 0.288 136 I C 1.365 177.431 176.117 -0.086 0.000 1.051 136 I CA 0.017 61.288 61.300 -0.048 0.000 1.375 136 I CB 1.031 38.998 38.000 -0.054 0.000 1.407 136 I HN 0.893 nan 8.210 nan 0.000 0.516 137 Q N 4.615 124.377 119.800 -0.064 0.000 2.096 137 Q HA -0.281 4.061 4.340 0.003 0.000 0.208 137 Q C 2.249 178.195 176.000 -0.090 0.000 0.993 137 Q CA 2.396 58.165 55.803 -0.056 0.000 0.862 137 Q CB -0.184 28.541 28.738 -0.022 0.000 0.915 137 Q HN 0.916 nan 8.270 nan 0.000 0.416 138 A N -0.058 122.700 122.820 -0.103 0.000 1.969 138 A HA -0.106 4.216 4.320 0.003 0.000 0.218 138 A C 2.308 179.785 177.584 -0.178 0.000 1.169 138 A CA 1.146 53.118 52.037 -0.107 0.000 0.635 138 A CB -0.509 18.437 19.000 -0.089 0.000 0.810 138 A HN 0.226 nan 8.150 nan 0.000 0.445 139 V N 0.204 119.970 119.914 -0.247 0.000 2.343 139 V HA -0.254 3.868 4.120 0.003 0.000 0.247 139 V C 2.518 178.182 176.094 -0.716 0.000 1.051 139 V CA 1.930 63.958 62.300 -0.453 0.000 1.036 139 V CB -0.722 30.834 31.823 -0.445 0.000 0.654 139 V HN 0.581 nan 8.190 nan 0.000 0.451 140 L N -0.457 120.481 121.223 -0.474 0.000 2.141 140 L HA -0.122 4.220 4.340 0.003 0.000 0.209 140 L C 2.581 179.355 176.870 -0.160 0.000 1.094 140 L CA 1.357 55.998 54.840 -0.332 0.000 0.763 140 L CB -0.572 41.384 42.059 -0.171 0.000 0.908 140 L HN 0.287 nan 8.230 nan 0.000 0.437 141 S N 0.082 115.707 115.700 -0.125 0.000 2.383 141 S HA -0.155 4.317 4.470 0.003 0.000 0.227 141 S C 1.863 176.437 174.600 -0.043 0.000 1.026 141 S CA 1.045 59.216 58.200 -0.048 0.000 0.981 141 S CB -0.246 62.933 63.200 -0.035 0.000 0.818 141 S HN 0.225 nan 8.310 nan 0.000 0.472 142 L N 0.874 122.035 121.223 -0.103 0.000 2.017 142 L HA -0.112 4.230 4.340 0.003 0.000 0.208 142 L C 2.018 178.926 176.870 0.064 0.000 1.073 142 L CA 1.802 56.614 54.840 -0.047 0.000 0.745 142 L CB -0.779 41.222 42.059 -0.097 0.000 0.894 142 L HN 0.236 nan 8.230 nan 0.000 0.432 143 Y N -0.010 120.247 120.300 -0.072 0.000 2.128 143 Y HA -0.220 4.332 4.550 0.003 0.000 0.284 143 Y C 2.642 178.501 175.900 -0.067 0.000 1.154 143 Y CA 0.783 58.830 58.100 -0.089 0.000 1.149 143 Y CB -1.648 36.735 38.460 -0.129 0.000 0.976 143 Y HN 0.317 nan 8.280 nan 0.000 0.505 144 A N -0.266 122.624 122.820 0.117 0.000 2.024 144 A HA -0.183 4.139 4.320 0.003 0.000 0.220 144 A C 2.353 179.970 177.584 0.054 0.000 1.164 144 A CA 2.043 54.119 52.037 0.066 0.000 0.643 144 A CB -0.917 18.119 19.000 0.060 0.000 0.806 144 A HN 0.486 nan 8.150 nan 0.000 0.451 145 S N -2.432 113.300 115.700 0.053 0.000 2.558 145 S HA 0.395 4.867 4.470 0.003 0.000 0.217 145 S C 1.288 175.909 174.600 0.035 0.000 0.975 145 S CA 1.017 59.242 58.200 0.042 0.000 0.912 145 S CB -0.075 63.147 63.200 0.037 0.000 0.776 145 S HN 1.909 nan 8.310 nan 0.000 0.526 146 G N 0.792 109.614 108.800 0.036 0.000 2.134 146 G HA2 -0.180 3.781 3.960 0.003 0.000 0.209 146 G HA3 -0.180 3.781 3.960 0.003 0.000 0.209 146 G C -0.050 174.857 174.900 0.013 0.000 0.993 146 G CA -0.330 44.778 45.100 0.013 0.000 0.669 146 G HN 0.593 nan 8.290 nan 0.000 0.519 147 R N -0.840 119.686 120.500 0.043 0.000 2.854 147 R HA 0.728 5.070 4.340 0.003 0.000 0.271 147 R C 1.077 177.426 176.300 0.082 0.000 0.996 147 R CA -0.100 56.023 56.100 0.038 0.000 0.961 147 R CB 1.380 31.702 30.300 0.035 0.000 1.182 147 R HN 0.283 nan 8.270 nan 0.000 0.479 148 T N -3.581 110.993 114.554 0.032 0.000 3.058 148 T HA 0.187 4.539 4.350 0.003 0.000 0.278 148 T C 0.194 174.882 174.700 -0.020 0.000 0.974 148 T CA -0.091 62.040 62.100 0.052 0.000 0.893 148 T CB 0.605 69.442 68.868 -0.051 0.000 1.138 148 T HN 0.408 nan 8.240 nan 0.000 0.529 149 T N 0.905 115.442 114.554 -0.028 0.000 2.916 149 T HA 0.749 5.101 4.350 0.003 0.000 0.298 149 T C -0.246 174.463 174.700 0.015 0.000 1.031 149 T CA -0.213 61.872 62.100 -0.024 0.000 0.993 149 T CB 1.752 70.589 68.868 -0.052 0.000 1.045 149 T HN 0.727 nan 8.240 nan 0.000 0.454 150 G N 1.326 110.140 108.800 0.024 0.000 2.324 150 G HA2 0.450 4.412 3.960 0.003 0.000 0.293 150 G HA3 0.450 4.412 3.960 0.003 0.000 0.293 150 G C -2.185 172.714 174.900 -0.002 0.000 1.297 150 G CA -0.807 44.303 45.100 0.016 0.000 0.853 150 G HN 0.845 nan 8.290 nan 0.000 0.535 151 I N 0.448 121.011 120.570 -0.012 0.000 2.465 151 I HA 0.668 4.840 4.170 0.003 0.000 0.291 151 I C -0.616 175.490 176.117 -0.018 0.000 1.014 151 I CA -1.109 60.174 61.300 -0.028 0.000 1.093 151 I CB 1.753 39.721 38.000 -0.054 0.000 1.267 151 I HN 0.346 nan 8.210 nan 0.000 0.431 152 V N 7.709 127.608 119.914 -0.025 0.000 2.427 152 V HA 0.295 4.417 4.120 0.003 0.000 0.286 152 V C -0.253 175.837 176.094 -0.007 0.000 1.034 152 V CA -0.695 61.594 62.300 -0.017 0.000 0.893 152 V CB 1.527 33.330 31.823 -0.034 0.000 0.982 152 V HN 0.530 nan 8.190 nan 0.000 0.452 153 L N 4.442 125.667 121.223 0.003 0.000 2.259 153 L HA 0.544 4.886 4.340 0.003 0.000 0.288 153 L C -0.362 176.512 176.870 0.007 0.000 1.051 153 L CA 0.349 55.191 54.840 0.004 0.000 0.824 153 L CB 0.766 42.826 42.059 0.001 0.000 1.206 153 L HN 0.617 nan 8.230 nan 0.000 0.429 154 D N 3.047 123.459 120.400 0.021 0.000 2.392 154 D HA 0.288 4.929 4.640 0.003 0.000 0.228 154 D C -1.212 175.099 176.300 0.017 0.000 1.074 154 D CA 0.155 54.169 54.000 0.025 0.000 0.838 154 D CB 1.417 42.244 40.800 0.044 0.000 1.067 154 D HN 0.471 nan 8.370 nan 0.000 0.511 155 S N 2.253 117.950 115.700 -0.005 0.000 2.659 155 S HA 0.733 5.205 4.470 0.003 0.000 0.312 155 S C 0.150 174.738 174.600 -0.020 0.000 1.114 155 S CA -0.526 57.663 58.200 -0.019 0.000 1.063 155 S CB 0.989 64.174 63.200 -0.025 0.000 0.996 155 S HN 0.504 nan 8.310 nan 0.000 0.478 156 G N 2.599 111.386 108.800 -0.021 0.000 3.247 156 G HA2 0.270 4.232 3.960 0.003 0.000 0.163 156 G HA3 0.270 4.232 3.960 0.003 0.000 0.163 156 G C 0.117 174.997 174.900 -0.033 0.000 1.206 156 G CA -0.160 44.921 45.100 -0.032 0.000 0.918 156 G HN 0.613 nan 8.290 nan 0.000 0.625 157 D N -1.558 118.820 120.400 -0.038 0.000 2.271 157 D HA 0.151 4.793 4.640 0.003 0.000 0.206 157 D C 2.058 178.332 176.300 -0.042 0.000 0.967 157 D CA 1.472 55.447 54.000 -0.041 0.000 0.867 157 D CB 0.109 40.881 40.800 -0.047 0.000 0.960 157 D HN 0.367 nan 8.370 nan 0.000 0.509 158 G N -0.701 108.080 108.800 -0.033 0.000 2.728 158 G HA2 0.302 4.264 3.960 0.003 0.000 0.203 158 G HA3 0.302 4.264 3.960 0.003 0.000 0.203 158 G C -0.168 174.780 174.900 0.081 0.000 1.073 158 G CA 0.207 45.298 45.100 -0.016 0.000 0.778 158 G HN 0.190 nan 8.290 nan 0.000 0.553 159 V N 0.420 120.343 119.914 0.015 0.000 3.087 159 V HA 0.718 4.840 4.120 0.003 0.000 0.306 159 V C -1.504 174.512 176.094 -0.131 0.000 1.187 159 V CA -0.596 61.666 62.300 -0.063 0.000 0.999 159 V CB 2.378 34.159 31.823 -0.071 0.000 1.049 159 V HN 0.092 nan 8.190 nan 0.000 0.431 160 S N 3.574 119.135 115.700 -0.230 0.000 2.454 160 S HA 0.742 5.214 4.470 0.003 0.000 0.306 160 S C -1.166 173.236 174.600 -0.329 0.000 1.100 160 S CA -0.375 57.706 58.200 -0.198 0.000 1.087 160 S CB 1.139 64.246 63.200 -0.154 0.000 1.019 160 S HN 0.865 nan 8.310 nan 0.000 0.480 161 H N 0.631 119.672 119.070 -0.049 0.000 2.622 161 H HA 0.541 5.099 4.556 0.003 0.000 0.363 161 H C -0.084 175.211 175.328 -0.055 0.000 1.151 161 H CA -0.690 55.328 56.048 -0.051 0.000 1.184 161 H CB 1.540 31.278 29.762 -0.040 0.000 1.643 161 H HN 0.578 nan 8.280 nan 0.000 0.531 162 T N 0.325 114.922 114.554 0.072 0.000 2.756 162 T HA 0.530 4.882 4.350 0.003 0.000 0.290 162 T C -0.643 174.056 174.700 -0.001 0.000 0.985 162 T CA -0.828 61.280 62.100 0.013 0.000 0.955 162 T CB 0.336 69.190 68.868 -0.023 0.000 0.930 162 T HN 0.250 nan 8.240 nan 0.000 0.451 163 V N 5.393 125.295 119.914 -0.020 0.000 2.357 163 V HA 0.403 4.525 4.120 0.003 0.000 0.281 163 V C -2.593 173.468 176.094 -0.056 0.000 1.015 163 V CA -2.154 60.117 62.300 -0.047 0.000 0.827 163 V CB 1.222 33.009 31.823 -0.060 0.000 1.018 163 V HN 0.731 nan 8.190 nan 0.000 0.432 164 P HA 0.483 nan 4.420 nan 0.000 0.276 164 P C -0.719 176.568 177.300 -0.022 0.000 1.230 164 P CA -0.005 63.060 63.100 -0.058 0.000 0.776 164 P CB 0.838 32.481 31.700 -0.095 0.000 0.888 165 I N 3.487 124.066 120.570 0.015 0.000 2.499 165 I HA 0.353 4.525 4.170 0.003 0.000 0.288 165 I C -0.990 175.202 176.117 0.125 0.000 1.048 165 I CA -0.841 60.485 61.300 0.044 0.000 1.062 165 I CB 1.849 39.832 38.000 -0.028 0.000 1.238 165 I HN 0.283 nan 8.210 nan 0.000 0.426 166 Y N 5.782 126.111 120.300 0.049 0.000 2.338 166 Y HA 0.341 4.893 4.550 0.003 0.000 0.328 166 Y C 0.110 176.066 175.900 0.093 0.000 0.965 166 Y CA -0.676 57.465 58.100 0.068 0.000 1.208 166 Y CB 0.868 39.378 38.460 0.083 0.000 1.132 166 Y HN 0.619 nan 8.280 nan 0.000 0.469 167 E N 4.609 124.503 120.200 -0.510 0.000 2.228 167 E HA -0.261 4.091 4.350 0.003 0.000 0.213 167 E C 1.099 177.527 176.600 -0.288 0.000 1.282 167 E CA 1.377 57.537 56.400 -0.400 0.000 0.707 167 E CB -1.444 27.960 29.700 -0.493 0.000 1.150 167 E HN 1.292 nan 8.360 nan 0.000 0.362 168 G N -0.898 107.791 108.800 -0.184 0.000 2.234 168 G HA2 -0.370 3.591 3.960 0.003 0.000 0.260 168 G HA3 -0.370 3.591 3.960 0.003 0.000 0.260 168 G C -0.043 174.613 174.900 -0.408 0.000 0.987 168 G CA 0.492 45.463 45.100 -0.216 0.000 0.625 168 G HN 0.327 nan 8.290 nan 0.000 0.532 169 Y N 1.532 121.880 120.300 0.080 0.000 2.353 169 Y HA 0.638 5.190 4.550 0.003 0.000 0.340 169 Y C 0.860 176.799 175.900 0.066 0.000 0.972 169 Y CA -0.463 57.690 58.100 0.088 0.000 1.157 169 Y CB 1.378 39.899 38.460 0.103 0.000 1.157 169 Y HN 0.437 nan 8.280 nan 0.000 0.495 170 A N 4.940 127.855 122.820 0.158 0.000 2.488 170 A HA 0.366 4.688 4.320 0.003 0.000 0.249 170 A C -0.357 177.275 177.584 0.079 0.000 1.083 170 A CA -0.387 51.691 52.037 0.069 0.000 0.768 170 A CB -0.062 18.947 19.000 0.016 0.000 1.017 170 A HN 0.869 nan 8.150 nan 0.000 0.496 171 L N 4.876 126.098 121.223 -0.001 0.000 2.288 171 L HA 0.249 4.591 4.340 0.003 0.000 0.283 171 L C -1.688 175.066 176.870 -0.194 0.000 1.072 171 L CA -1.601 53.193 54.840 -0.077 0.000 0.862 171 L CB 1.271 43.230 42.059 -0.168 0.000 1.245 171 L HN 0.519 nan 8.230 nan 0.000 0.432 172 P HA -0.187 nan 4.420 nan 0.000 0.218 172 P C 1.342 178.622 177.300 -0.034 0.000 1.149 172 P CA 1.281 64.372 63.100 -0.014 0.000 0.817 172 P CB -0.067 31.668 31.700 0.059 0.000 0.785 173 H N -1.257 117.810 119.070 -0.004 0.000 2.524 173 H HA 0.232 4.790 4.556 0.003 0.000 0.282 173 H C 1.168 176.485 175.328 -0.019 0.000 1.016 173 H CA 1.277 57.317 56.048 -0.013 0.000 1.270 173 H CB -0.512 29.237 29.762 -0.021 0.000 1.394 173 H HN 0.059 nan 8.280 nan 0.000 0.568 174 A N 1.223 123.746 122.820 -0.495 0.000 2.390 174 A HA 0.310 4.632 4.320 0.003 0.000 0.232 174 A C 0.923 178.403 177.584 -0.174 0.000 1.233 174 A CA -0.497 51.339 52.037 -0.335 0.000 0.907 174 A CB 0.076 18.802 19.000 -0.457 0.000 0.967 174 A HN 0.200 nan 8.150 nan 0.000 0.512 175 I N 0.976 121.470 120.570 -0.126 0.000 2.474 175 I HA 0.284 4.456 4.170 0.003 0.000 0.287 175 I C -0.500 175.610 176.117 -0.012 0.000 1.048 175 I CA 0.063 61.329 61.300 -0.056 0.000 1.383 175 I CB 1.165 39.139 38.000 -0.043 0.000 1.412 175 I HN 0.111 nan 8.210 nan 0.000 0.531 176 L N 6.415 127.648 121.223 0.017 0.000 2.408 176 L HA 0.565 4.907 4.340 0.003 0.000 0.268 176 L C -0.369 176.518 176.870 0.029 0.000 0.986 176 L CA -0.699 54.144 54.840 0.006 0.000 0.820 176 L CB 2.278 44.316 42.059 -0.034 0.000 1.303 176 L HN 0.560 nan 8.230 nan 0.000 0.411 177 R N 3.008 123.497 120.500 -0.019 0.000 2.494 177 R HA 0.698 5.040 4.340 0.003 0.000 0.305 177 R C -1.843 174.347 176.300 -0.184 0.000 0.959 177 R CA -0.690 55.329 56.100 -0.135 0.000 0.864 177 R CB 1.834 32.090 30.300 -0.073 0.000 1.159 177 R HN 0.493 nan 8.270 nan 0.000 0.446 178 L N 3.916 124.984 121.223 -0.257 0.000 2.372 178 L HA 0.404 4.746 4.340 0.003 0.000 0.274 178 L C -1.309 175.423 176.870 -0.230 0.000 0.988 178 L CA -0.319 54.394 54.840 -0.212 0.000 0.833 178 L CB 1.938 43.889 42.059 -0.180 0.000 1.236 178 L HN 0.612 nan 8.230 nan 0.000 0.410 179 D N 6.364 126.627 120.400 -0.228 0.000 2.801 179 D HA 0.263 4.904 4.640 0.003 0.000 0.232 179 D C -0.708 175.507 176.300 -0.142 0.000 1.128 179 D CA 0.730 54.591 54.000 -0.232 0.000 1.003 179 D CB 0.035 40.584 40.800 -0.420 0.000 1.110 179 D HN 0.410 nan 8.370 nan 0.000 0.477 180 L N 0.635 121.783 121.223 -0.126 0.000 2.491 180 L HA 0.642 4.984 4.340 0.003 0.000 0.267 180 L C -1.014 175.803 176.870 -0.088 0.000 0.971 180 L CA -0.264 54.514 54.840 -0.105 0.000 0.857 180 L CB 1.182 43.158 42.059 -0.138 0.000 1.226 180 L HN 0.215 nan 8.230 nan 0.000 0.408 181 A N 2.875 125.664 122.820 -0.051 0.000 4.431 181 A HA 0.687 5.009 4.320 0.003 0.000 0.247 181 A C 0.788 178.372 177.584 -0.001 0.000 0.974 181 A CA 0.247 52.267 52.037 -0.029 0.000 0.633 181 A CB -0.023 18.959 19.000 -0.030 0.000 1.698 181 A HN 0.671 nan 8.150 nan 0.000 0.843 182 G N -0.421 108.382 108.800 0.005 0.000 2.402 182 G HA2 -0.133 3.829 3.960 0.003 0.000 0.216 182 G HA3 -0.133 3.829 3.960 0.003 0.000 0.216 182 G C 1.458 176.362 174.900 0.006 0.000 1.162 182 G CA 1.386 46.501 45.100 0.024 0.000 0.777 182 G HN 0.748 nan 8.290 nan 0.000 0.539 183 R N 0.596 121.082 120.500 -0.024 0.000 2.105 183 R HA -0.085 4.257 4.340 0.003 0.000 0.239 183 R C 2.045 178.330 176.300 -0.025 0.000 1.135 183 R CA 1.833 57.907 56.100 -0.043 0.000 0.967 183 R CB -0.284 29.965 30.300 -0.085 0.000 0.861 183 R HN 0.295 nan 8.270 nan 0.000 0.442 184 D N 0.251 120.642 120.400 -0.015 0.000 2.178 184 D HA -0.161 4.481 4.640 0.003 0.000 0.201 184 D C 1.840 178.163 176.300 0.038 0.000 0.980 184 D CA 1.192 55.190 54.000 -0.003 0.000 0.842 184 D CB 0.065 40.849 40.800 -0.026 0.000 0.948 184 D HN 0.360 nan 8.370 nan 0.000 0.472 185 L N 0.584 121.836 121.223 0.049 0.000 2.209 185 L HA -0.055 4.287 4.340 0.003 0.000 0.207 185 L C 2.541 179.467 176.870 0.092 0.000 1.094 185 L CA 0.731 55.634 54.840 0.105 0.000 0.790 185 L CB -0.448 41.677 42.059 0.110 0.000 0.932 185 L HN -0.064 nan 8.230 nan 0.000 0.447 186 T N -0.672 113.902 114.554 0.032 0.000 2.777 186 T HA -0.152 4.200 4.350 0.003 0.000 0.266 186 T C 1.391 176.059 174.700 -0.054 0.000 1.040 186 T CA 1.456 63.536 62.100 -0.033 0.000 1.141 186 T CB -0.191 68.644 68.868 -0.055 0.000 0.868 186 T HN 0.294 nan 8.240 nan 0.000 0.444 187 D N 0.135 120.527 120.400 -0.013 0.000 2.144 187 D HA -0.067 4.575 4.640 0.003 0.000 0.200 187 D C 1.690 178.021 176.300 0.052 0.000 0.978 187 D CA 0.787 54.785 54.000 -0.004 0.000 0.833 187 D CB -0.399 40.410 40.800 0.015 0.000 0.961 187 D HN 0.363 nan 8.370 nan 0.000 0.470 188 Y N 1.229 121.499 120.300 -0.050 0.000 2.181 188 Y HA -0.137 4.415 4.550 0.002 0.000 0.288 188 Y C 2.091 177.961 175.900 -0.051 0.000 1.146 188 Y CA 0.780 58.860 58.100 -0.034 0.000 1.164 188 Y CB -0.461 37.991 38.460 -0.013 0.000 0.982 188 Y HN -0.070 nan 8.280 nan 0.000 0.515 189 L N -0.161 120.969 121.223 -0.154 0.000 2.093 189 L HA -0.178 4.164 4.340 0.003 0.000 0.208 189 L C 2.227 178.938 176.870 -0.265 0.000 1.085 189 L CA 1.694 56.380 54.840 -0.257 0.000 0.755 189 L CB -0.700 41.254 42.059 -0.174 0.000 0.904 189 L HN 0.273 nan 8.230 nan 0.000 0.435 190 M N -0.730 118.715 119.600 -0.259 0.000 2.108 190 M HA -0.270 4.212 4.480 0.003 0.000 0.261 190 M C 2.344 178.604 176.300 -0.066 0.000 1.066 190 M CA 2.005 57.132 55.300 -0.289 0.000 1.107 190 M CB -0.376 32.065 32.600 -0.266 0.000 1.356 190 M HN 0.231 nan 8.290 nan 0.000 0.406 191 K N 1.104 121.456 120.400 -0.079 0.000 2.031 191 K HA -0.134 4.187 4.320 0.003 0.000 0.205 191 K C 1.808 178.356 176.600 -0.087 0.000 1.049 191 K CA 1.429 57.695 56.287 -0.035 0.000 0.939 191 K CB -0.222 32.273 32.500 -0.009 0.000 0.717 191 K HN 0.511 nan 8.250 nan 0.000 0.438 192 I N -1.294 119.126 120.570 -0.250 0.000 2.546 192 I HA -0.149 4.022 4.170 0.003 0.000 0.255 192 I C 1.776 177.836 176.117 -0.095 0.000 1.163 192 I CA 0.928 62.082 61.300 -0.243 0.000 1.457 192 I CB -0.242 37.484 38.000 -0.456 0.000 1.092 192 I HN 0.050 nan 8.210 nan 0.000 0.434 193 L N 1.049 122.256 121.223 -0.027 0.000 2.217 193 L HA -0.091 4.251 4.340 0.003 0.000 0.211 193 L C 2.624 179.666 176.870 0.286 0.000 1.107 193 L CA 1.350 56.285 54.840 0.159 0.000 0.783 193 L CB -0.672 41.505 42.059 0.197 0.000 0.919 193 L HN 0.277 nan 8.230 nan 0.000 0.442 194 T N -0.796 113.895 114.554 0.229 0.000 2.777 194 T HA -0.188 4.164 4.350 0.003 0.000 0.266 194 T C 1.652 176.397 174.700 0.075 0.000 1.040 194 T CA 1.174 63.381 62.100 0.179 0.000 1.141 194 T CB -0.100 68.865 68.868 0.163 0.000 0.868 194 T HN 0.344 nan 8.240 nan 0.000 0.444 195 E N 0.688 120.911 120.200 0.038 0.000 2.338 195 E HA -0.109 4.242 4.350 0.003 0.000 0.197 195 E C 1.866 178.462 176.600 -0.007 0.000 1.007 195 E CA 0.578 56.978 56.400 0.002 0.000 0.849 195 E CB 0.051 29.737 29.700 -0.023 0.000 0.774 195 E HN 0.461 nan 8.360 nan 0.000 0.506 196 R N -1.462 119.048 120.500 0.016 0.000 2.468 196 R HA 0.292 4.634 4.340 0.003 0.000 0.280 196 R C 1.002 177.256 176.300 -0.076 0.000 0.963 196 R CA 0.619 56.713 56.100 -0.009 0.000 1.083 196 R CB 0.586 30.901 30.300 0.025 0.000 1.200 196 R HN 0.065 nan 8.270 nan 0.000 0.541 197 G N -0.485 108.262 108.800 -0.089 0.000 2.909 197 G HA2 -0.249 3.713 3.960 0.003 0.000 0.198 197 G HA3 -0.249 3.713 3.960 0.003 0.000 0.198 197 G C -0.340 174.411 174.900 -0.247 0.000 1.124 197 G CA -0.319 44.655 45.100 -0.210 0.000 0.796 197 G HN 0.161 nan 8.290 nan 0.000 0.489 198 Y N 1.676 121.920 120.300 -0.093 0.000 2.546 198 Y HA 0.484 5.036 4.550 0.003 0.000 0.351 198 Y C 1.115 176.799 175.900 -0.360 0.000 1.266 198 Y CA 1.268 59.221 58.100 -0.244 0.000 1.487 198 Y CB 0.767 39.082 38.460 -0.241 0.000 1.365 198 Y HN 0.334 nan 8.280 nan 0.000 0.642 199 S N 0.987 116.416 115.700 -0.451 0.000 2.541 199 S HA 0.713 5.184 4.470 0.003 0.000 0.280 199 S C -1.700 172.483 174.600 -0.695 0.000 1.112 199 S CA -0.715 57.245 58.200 -0.399 0.000 0.925 199 S CB 0.274 63.367 63.200 -0.178 0.000 1.067 199 S HN 0.394 nan 8.310 nan 0.000 0.479 200 F N 2.562 122.535 119.950 0.039 0.000 2.610 200 F HA 0.330 4.858 4.527 0.003 0.000 0.355 200 F C 1.247 177.057 175.800 0.015 0.000 1.140 200 F CA -0.694 57.319 58.000 0.022 0.000 1.037 200 F CB 2.127 41.130 39.000 0.005 0.000 1.287 200 F HN 0.695 nan 8.300 nan 0.000 0.457 201 T N -3.022 111.612 114.554 0.134 0.000 3.003 201 T HA 0.176 4.527 4.350 0.003 0.000 0.261 201 T C 0.526 175.273 174.700 0.080 0.000 1.003 201 T CA 0.290 62.441 62.100 0.085 0.000 0.917 201 T CB 0.106 68.998 68.868 0.040 0.000 1.084 201 T HN 0.498 nan 8.240 nan 0.000 0.522 202 T N -0.741 113.872 114.554 0.099 0.000 2.930 202 T HA 0.501 4.853 4.350 0.003 0.000 0.290 202 T C 1.323 176.068 174.700 0.075 0.000 1.052 202 T CA 0.095 62.240 62.100 0.074 0.000 1.017 202 T CB 1.760 70.665 68.868 0.061 0.000 1.137 202 T HN 0.077 nan 8.240 nan 0.000 0.511 203 T N -0.990 113.596 114.554 0.053 0.000 2.942 203 T HA -0.049 4.303 4.350 0.003 0.000 0.265 203 T C 1.457 176.182 174.700 0.040 0.000 1.062 203 T CA 1.179 63.304 62.100 0.042 0.000 1.139 203 T CB -0.658 68.231 68.868 0.036 0.000 0.883 203 T HN 0.836 nan 8.240 nan 0.000 0.468 204 E N 2.061 122.289 120.200 0.046 0.000 2.118 204 E HA -0.172 4.180 4.350 0.003 0.000 0.195 204 E C 2.110 178.750 176.600 0.068 0.000 0.992 204 E CA 1.437 57.867 56.400 0.050 0.000 0.804 204 E CB -0.442 29.287 29.700 0.050 0.000 0.741 204 E HN 0.647 nan 8.360 nan 0.000 0.458 205 E N 0.775 121.038 120.200 0.105 0.000 2.107 205 E HA -0.152 4.200 4.350 0.003 0.000 0.191 205 E C 2.164 178.800 176.600 0.060 0.000 0.982 205 E CA 0.781 57.290 56.400 0.181 0.000 0.809 205 E CB -0.113 29.800 29.700 0.355 0.000 0.756 205 E HN 0.196 nan 8.360 nan 0.000 0.459 206 R N 1.258 121.761 120.500 0.005 0.000 2.091 206 R HA -0.174 4.168 4.340 0.003 0.000 0.238 206 R C 1.852 178.096 176.300 -0.094 0.000 1.136 206 R CA 1.378 57.420 56.100 -0.096 0.000 0.959 206 R CB 0.057 30.327 30.300 -0.051 0.000 0.856 206 R HN 0.028 nan 8.270 nan 0.000 0.437 207 E N 0.501 120.680 120.200 -0.035 0.000 2.204 207 E HA -0.157 4.194 4.350 0.003 0.000 0.194 207 E C 1.998 178.575 176.600 -0.039 0.000 0.989 207 E CA 0.990 57.374 56.400 -0.027 0.000 0.824 207 E CB -0.080 29.624 29.700 0.007 0.000 0.756 207 E HN 0.507 nan 8.360 nan 0.000 0.477 208 I N 0.268 120.817 120.570 -0.035 0.000 2.202 208 I HA -0.223 3.949 4.170 0.003 0.000 0.242 208 I C 2.344 178.327 176.117 -0.224 0.000 1.091 208 I CA 0.651 61.920 61.300 -0.051 0.000 1.368 208 I CB -0.177 37.855 38.000 0.054 0.000 1.058 208 I HN -0.084 nan 8.210 nan 0.000 0.410 209 V N 1.147 120.890 119.914 -0.285 0.000 2.407 209 V HA -0.258 3.864 4.120 0.003 0.000 0.248 209 V C 2.634 178.562 176.094 -0.275 0.000 1.055 209 V CA 1.726 63.791 62.300 -0.392 0.000 1.049 209 V CB -0.891 30.599 31.823 -0.556 0.000 0.662 209 V HN 0.454 nan 8.190 nan 0.000 0.455 210 R N 0.476 120.861 120.500 -0.192 0.000 2.092 210 R HA -0.200 4.142 4.340 0.003 0.000 0.231 210 R C 1.957 178.187 176.300 -0.117 0.000 1.119 210 R CA 2.250 58.276 56.100 -0.124 0.000 0.970 210 R CB -0.607 29.644 30.300 -0.082 0.000 0.864 210 R HN 0.568 nan 8.270 nan 0.000 0.440 211 D N 0.202 120.523 120.400 -0.132 0.000 2.117 211 D HA -0.069 4.572 4.640 0.003 0.000 0.198 211 D C 2.097 178.277 176.300 -0.199 0.000 0.982 211 D CA 1.097 55.037 54.000 -0.101 0.000 0.828 211 D CB -0.030 40.760 40.800 -0.017 0.000 0.967 211 D HN 0.288 nan 8.370 nan 0.000 0.464 212 I N 0.398 120.704 120.570 -0.440 0.000 2.163 212 I HA -0.261 3.911 4.170 0.003 0.000 0.243 212 I C 2.498 178.508 176.117 -0.179 0.000 1.085 212 I CA 1.111 62.117 61.300 -0.489 0.000 1.347 212 I CB -0.290 37.367 38.000 -0.571 0.000 1.044 212 I HN 0.033 nan 8.210 nan 0.000 0.408 213 K N 1.154 121.476 120.400 -0.131 0.000 2.034 213 K HA -0.269 4.053 4.320 0.003 0.000 0.214 213 K C 1.944 178.569 176.600 0.042 0.000 1.051 213 K CA 2.123 58.411 56.287 0.002 0.000 0.931 213 K CB -0.130 32.378 32.500 0.013 0.000 0.715 213 K HN 0.378 nan 8.250 nan 0.000 0.446 214 E N -0.258 119.922 120.200 -0.033 0.000 2.204 214 E HA -0.124 4.228 4.350 0.003 0.000 0.194 214 E C 1.953 178.544 176.600 -0.014 0.000 0.989 214 E CA 0.730 57.089 56.400 -0.067 0.000 0.824 214 E CB 0.207 29.863 29.700 -0.074 0.000 0.756 214 E HN 0.218 nan 8.360 nan 0.000 0.477 215 K N 0.071 120.485 120.400 0.024 0.000 2.166 215 K HA 0.091 4.412 4.320 0.003 0.000 0.201 215 K C 1.914 178.578 176.600 0.106 0.000 1.052 215 K CA 0.611 56.942 56.287 0.073 0.000 0.969 215 K CB 0.397 32.975 32.500 0.130 0.000 0.761 215 K HN 0.172 nan 8.250 nan 0.000 0.459 216 L N -0.219 121.074 121.223 0.116 0.000 2.749 216 L HA 0.177 4.518 4.340 0.003 0.000 0.242 216 L C 0.601 177.624 176.870 0.255 0.000 1.103 216 L CA -0.267 54.672 54.840 0.164 0.000 0.906 216 L CB 0.615 42.751 42.059 0.127 0.000 1.228 216 L HN -0.064 nan 8.230 nan 0.000 0.517 217 C N 0.897 120.351 119.300 0.256 0.000 2.657 217 C HA 0.326 4.788 4.460 0.003 0.000 0.404 217 C C 0.055 175.349 174.990 0.505 0.000 1.291 217 C CA -0.270 58.943 59.018 0.324 0.000 2.218 217 C CB -0.481 27.461 27.740 0.337 0.000 2.687 217 C HN 0.394 nan 8.230 nan 0.000 0.634 218 Y N -1.313 119.155 120.300 0.279 0.000 2.656 218 Y HA 0.672 5.224 4.550 0.004 0.000 0.334 218 Y C -1.205 174.810 175.900 0.191 0.000 1.179 218 Y CA -1.353 56.904 58.100 0.263 0.000 1.050 218 Y CB 0.449 39.026 38.460 0.194 0.000 1.308 218 Y HN 0.264 nan 8.280 nan 0.000 0.456 219 V N 2.837 122.901 119.914 0.249 0.000 2.383 219 V HA 0.687 4.808 4.120 0.003 0.000 0.275 219 V C 0.503 176.671 176.094 0.124 0.000 1.036 219 V CA -0.330 62.028 62.300 0.097 0.000 0.889 219 V CB 0.544 32.442 31.823 0.124 0.000 0.985 219 V HN 1.003 nan 8.190 nan 0.000 0.459 220 A N 4.227 127.043 122.820 -0.007 0.000 2.425 220 A HA 0.394 4.715 4.320 0.003 0.000 0.249 220 A C 0.941 178.473 177.584 -0.086 0.000 1.084 220 A CA -0.244 51.759 52.037 -0.057 0.000 0.781 220 A CB 0.293 19.132 19.000 -0.268 0.000 1.019 220 A HN 0.902 nan 8.150 nan 0.000 0.490 221 L N 0.837 122.016 121.223 -0.074 0.000 2.109 221 L HA 0.080 4.422 4.340 0.003 0.000 0.207 221 L C 0.281 177.080 176.870 -0.119 0.000 1.086 221 L CA 2.014 56.792 54.840 -0.102 0.000 0.760 221 L CB -0.044 41.975 42.059 -0.066 0.000 0.910 221 L HN 0.747 nan 8.230 nan 0.000 0.437 222 D N -1.951 118.389 120.400 -0.101 0.000 2.476 222 D HA 0.050 4.692 4.640 0.003 0.000 0.251 222 D C 0.447 176.717 176.300 -0.050 0.000 1.291 222 D CA -0.519 53.440 54.000 -0.068 0.000 0.939 222 D CB 0.696 41.456 40.800 -0.067 0.000 1.221 222 D HN 0.044 nan 8.370 nan 0.000 0.567 223 F N 3.611 123.486 119.950 -0.125 0.000 2.113 223 F HA -0.028 4.500 4.527 0.002 0.000 0.297 223 F C 1.862 177.667 175.800 0.007 0.000 1.103 223 F CA 1.410 59.377 58.000 -0.055 0.000 1.248 223 F CB 0.271 39.287 39.000 0.027 0.000 0.999 223 F HN 0.432 nan 8.300 nan 0.000 0.475 224 E N -0.012 120.213 120.200 0.041 0.000 2.110 224 E HA -0.291 4.061 4.350 0.003 0.000 0.193 224 E C 2.128 178.659 176.600 -0.115 0.000 0.988 224 E CA 1.417 57.793 56.400 -0.039 0.000 0.804 224 E CB -0.179 29.566 29.700 0.075 0.000 0.745 224 E HN 0.520 nan 8.360 nan 0.000 0.458 225 Q N 1.037 120.774 119.800 -0.104 0.000 2.046 225 Q HA -0.189 4.153 4.340 0.003 0.000 0.200 225 Q C 1.858 177.756 176.000 -0.170 0.000 0.975 225 Q CA 1.937 57.674 55.803 -0.110 0.000 0.836 225 Q CB -0.158 28.526 28.738 -0.090 0.000 0.896 225 Q HN 0.067 nan 8.270 nan 0.000 0.428 226 E N -0.803 119.220 120.200 -0.295 0.000 2.110 226 E HA -0.153 4.198 4.350 0.003 0.000 0.193 226 E C 1.716 178.141 176.600 -0.291 0.000 0.988 226 E CA 1.473 57.588 56.400 -0.474 0.000 0.804 226 E CB -0.063 29.020 29.700 -1.029 0.000 0.745 226 E HN 0.367 nan 8.360 nan 0.000 0.458 227 M N -0.260 119.198 119.600 -0.238 0.000 2.117 227 M HA -0.114 4.368 4.480 0.003 0.000 0.262 227 M C 2.294 178.576 176.300 -0.029 0.000 1.065 227 M CA 1.649 56.912 55.300 -0.062 0.000 1.114 227 M CB -1.128 31.319 32.600 -0.255 0.000 1.361 227 M HN 0.247 nan 8.290 nan 0.000 0.408 228 A N -0.317 122.465 122.820 -0.063 0.000 1.898 228 A HA -0.125 4.197 4.320 0.003 0.000 0.216 228 A C 2.273 179.846 177.584 -0.019 0.000 1.181 228 A CA 2.146 54.163 52.037 -0.034 0.000 0.620 228 A CB -1.088 17.889 19.000 -0.039 0.000 0.819 228 A HN 0.483 nan 8.150 nan 0.000 0.442 229 T N 0.565 115.101 114.554 -0.030 0.000 2.665 229 T HA -0.122 4.230 4.350 0.003 0.000 0.268 229 T C 2.177 176.897 174.700 0.033 0.000 1.035 229 T CA 1.818 63.912 62.100 -0.009 0.000 1.151 229 T CB -0.484 68.363 68.868 -0.035 0.000 0.862 229 T HN 0.608 nan 8.240 nan 0.000 0.438 230 A N 1.112 123.978 122.820 0.077 0.000 1.969 230 A HA 0.260 4.581 4.320 0.003 0.000 0.218 230 A C 2.511 180.131 177.584 0.061 0.000 1.169 230 A CA 1.603 53.711 52.037 0.118 0.000 0.635 230 A CB -0.790 18.344 19.000 0.224 0.000 0.810 230 A HN 0.518 nan 8.150 nan 0.000 0.445 231 A N -0.156 122.685 122.820 0.035 0.000 2.123 231 A HA 0.121 4.442 4.320 0.003 0.000 0.214 231 A C 2.192 179.784 177.584 0.013 0.000 1.152 231 A CA 1.629 53.676 52.037 0.016 0.000 0.728 231 A CB -0.416 18.586 19.000 0.004 0.000 0.814 231 A HN 0.860 nan 8.150 nan 0.000 0.464 232 S N -1.196 114.512 115.700 0.014 0.000 2.511 232 S HA 0.298 4.770 4.470 0.003 0.000 0.214 232 S C 0.657 175.265 174.600 0.013 0.000 0.997 232 S CA 0.544 58.749 58.200 0.009 0.000 0.908 232 S CB -0.285 62.917 63.200 0.003 0.000 0.803 232 S HN 0.960 nan 8.310 nan 0.000 0.504 233 S N 0.839 116.551 115.700 0.021 0.000 2.727 233 S HA 0.574 5.046 4.470 0.003 0.000 0.278 233 S C -0.134 174.487 174.600 0.035 0.000 1.186 233 S CA -0.037 58.177 58.200 0.023 0.000 0.836 233 S CB 0.923 64.134 63.200 0.019 0.000 1.186 233 S HN 0.514 nan 8.310 nan 0.000 0.499 234 S N -0.180 115.541 115.700 0.035 0.000 2.561 234 S HA 0.214 4.686 4.470 0.003 0.000 0.245 234 S C 1.360 175.991 174.600 0.051 0.000 1.001 234 S CA 0.307 58.535 58.200 0.046 0.000 1.002 234 S CB -0.471 62.752 63.200 0.039 0.000 0.805 234 S HN 1.145 nan 8.310 nan 0.000 0.458 235 S N 1.721 117.450 115.700 0.047 0.000 2.423 235 S HA 0.076 4.548 4.470 0.003 0.000 0.231 235 S C 1.356 175.992 174.600 0.060 0.000 1.014 235 S CA 0.422 58.647 58.200 0.041 0.000 0.965 235 S CB -0.721 62.494 63.200 0.025 0.000 0.785 235 S HN 0.625 nan 8.310 nan 0.000 0.495 236 L N 0.840 122.123 121.223 0.100 0.000 2.628 236 L HA 0.366 4.707 4.340 0.003 0.000 0.229 236 L C 0.397 177.370 176.870 0.172 0.000 1.137 236 L CA -0.080 54.855 54.840 0.158 0.000 0.909 236 L CB -0.226 41.997 42.059 0.273 0.000 1.137 236 L HN 0.253 nan 8.230 nan 0.000 0.470 237 E N 1.692 121.964 120.200 0.120 0.000 2.338 237 E HA 0.285 4.637 4.350 0.003 0.000 0.272 237 E C -0.321 176.339 176.600 0.099 0.000 1.029 237 E CA 0.090 56.554 56.400 0.107 0.000 0.872 237 E CB 1.024 30.773 29.700 0.082 0.000 1.015 237 E HN 0.089 nan 8.360 nan 0.000 0.417 238 K N 1.352 121.817 120.400 0.108 0.000 2.469 238 K HA 0.438 4.760 4.320 0.003 0.000 0.254 238 K C -0.968 175.697 176.600 0.107 0.000 0.939 238 K CA -0.727 55.622 56.287 0.103 0.000 0.812 238 K CB 2.365 34.934 32.500 0.116 0.000 1.301 238 K HN 0.299 nan 8.250 nan 0.000 0.433 239 S N 0.911 116.673 115.700 0.103 0.000 2.537 239 S HA 0.419 4.891 4.470 0.003 0.000 0.301 239 S C -1.516 173.177 174.600 0.155 0.000 1.092 239 S CA -0.617 57.652 58.200 0.115 0.000 1.048 239 S CB 0.742 63.990 63.200 0.080 0.000 1.053 239 S HN 0.504 nan 8.310 nan 0.000 0.501 240 Y N 1.832 122.144 120.300 0.021 0.000 2.350 240 Y HA 0.428 4.980 4.550 0.003 0.000 0.338 240 Y C -0.323 175.585 175.900 0.013 0.000 0.961 240 Y CA -0.564 57.543 58.100 0.013 0.000 1.100 240 Y CB 0.983 39.443 38.460 -0.001 0.000 1.179 240 Y HN 0.628 nan 8.280 nan 0.000 0.454 241 E N 6.968 126.898 120.200 -0.449 0.000 2.134 241 E HA 0.347 4.699 4.350 0.003 0.000 0.278 241 E C -1.157 175.192 176.600 -0.418 0.000 0.959 241 E CA -0.571 55.649 56.400 -0.300 0.000 0.783 241 E CB 0.789 30.375 29.700 -0.190 0.000 1.095 241 E HN 0.780 nan 8.360 nan 0.000 0.399 242 L N 4.269 125.392 121.223 -0.167 0.000 2.436 242 L HA 0.140 4.482 4.340 0.003 0.000 0.265 242 L C 1.451 178.285 176.870 -0.060 0.000 1.168 242 L CA -0.449 54.351 54.840 -0.066 0.000 0.815 242 L CB 0.431 42.524 42.059 0.057 0.000 1.109 242 L HN 0.544 nan 8.230 nan 0.000 0.462 243 K N 0.972 121.355 120.400 -0.029 0.000 2.034 243 K HA -0.237 4.085 4.320 0.003 0.000 0.214 243 K C 1.444 178.036 176.600 -0.013 0.000 1.051 243 K CA 1.851 58.125 56.287 -0.021 0.000 0.931 243 K CB -0.454 32.046 32.500 -0.001 0.000 0.715 243 K HN 0.814 nan 8.250 nan 0.000 0.446 244 D N -0.751 119.650 120.400 0.002 0.000 2.351 244 D HA -0.090 4.552 4.640 0.003 0.000 0.216 244 D C 1.321 177.622 176.300 0.001 0.000 0.968 244 D CA 1.360 55.363 54.000 0.005 0.000 0.899 244 D CB -0.174 40.636 40.800 0.016 0.000 0.907 244 D HN 0.431 nan 8.370 nan 0.000 0.514 245 G N -0.253 108.543 108.800 -0.007 0.000 2.238 245 G HA2 -0.288 3.674 3.960 0.003 0.000 0.217 245 G HA3 -0.288 3.674 3.960 0.003 0.000 0.217 245 G C 0.133 175.033 174.900 0.001 0.000 0.996 245 G CA 0.149 45.243 45.100 -0.010 0.000 0.632 245 G HN 0.584 nan 8.290 nan 0.000 0.503 246 Q N 0.677 120.487 119.800 0.016 0.000 2.432 246 Q HA 0.446 4.788 4.340 0.003 0.000 0.264 246 Q C 0.405 176.430 176.000 0.042 0.000 1.035 246 Q CA 0.565 56.391 55.803 0.038 0.000 0.908 246 Q CB 1.003 29.774 28.738 0.055 0.000 1.280 246 Q HN 0.922 nan 8.270 nan 0.000 0.455 247 V N 1.702 121.656 119.914 0.066 0.000 2.604 247 V HA 0.632 4.754 4.120 0.003 0.000 0.305 247 V C -0.363 175.812 176.094 0.136 0.000 1.043 247 V CA -1.069 61.280 62.300 0.081 0.000 0.888 247 V CB 1.246 33.106 31.823 0.061 0.000 0.995 247 V HN 0.755 nan 8.190 nan 0.000 0.429 248 I N 0.718 121.376 120.570 0.146 0.000 2.377 248 I HA 0.804 4.976 4.170 0.003 0.000 0.293 248 I C -0.046 176.146 176.117 0.125 0.000 0.987 248 I CA -0.071 61.296 61.300 0.110 0.000 1.185 248 I CB 1.976 39.871 38.000 -0.174 0.000 1.341 248 I HN 0.596 nan 8.210 nan 0.000 0.455 249 T N 7.712 122.365 114.554 0.165 0.000 2.795 249 T HA 0.555 4.907 4.350 0.003 0.000 0.282 249 T C -0.410 174.360 174.700 0.116 0.000 0.980 249 T CA -0.335 61.843 62.100 0.132 0.000 1.012 249 T CB 1.222 70.163 68.868 0.120 0.000 0.936 249 T HN 0.591 nan 8.240 nan 0.000 0.457 250 I N 2.226 122.848 120.570 0.086 0.000 2.466 250 I HA 0.618 4.790 4.170 0.003 0.000 0.289 250 I C 0.470 176.626 176.117 0.066 0.000 1.026 250 I CA -0.335 60.999 61.300 0.057 0.000 1.078 250 I CB 1.488 39.500 38.000 0.021 0.000 1.249 250 I HN 0.774 nan 8.210 nan 0.000 0.429 251 G N 4.660 113.482 108.800 0.037 0.000 2.583 251 G HA2 -0.028 3.934 3.960 0.003 0.000 0.214 251 G HA3 -0.028 3.934 3.960 0.003 0.000 0.214 251 G C 0.756 175.635 174.900 -0.035 0.000 2.072 251 G CA 0.353 45.481 45.100 0.047 0.000 0.745 251 G HN 0.648 nan 8.290 nan 0.000 0.762 252 N N 1.193 119.802 118.700 -0.151 0.000 2.550 252 N HA 0.008 4.750 4.740 0.003 0.000 0.186 252 N C 1.338 176.402 175.510 -0.742 0.000 1.110 252 N CA 1.176 53.887 53.050 -0.565 0.000 0.912 252 N CB -0.086 38.136 38.487 -0.441 0.000 0.968 252 N HN 0.425 nan 8.380 nan 0.000 0.448 253 E N 0.415 120.398 120.200 -0.361 0.000 2.358 253 E HA 0.063 4.415 4.350 0.003 0.000 0.195 253 E C 1.731 178.174 176.600 -0.262 0.000 1.010 253 E CA 0.335 56.558 56.400 -0.295 0.000 0.856 253 E CB -0.041 29.547 29.700 -0.185 0.000 0.795 253 E HN 0.404 nan 8.360 nan 0.000 0.504 254 R N -0.071 120.299 120.500 -0.216 0.000 2.103 254 R HA -0.157 4.185 4.340 0.003 0.000 0.242 254 R C 1.665 177.846 176.300 -0.198 0.000 1.142 254 R CA 1.876 57.928 56.100 -0.080 0.000 0.960 254 R CB -0.323 30.079 30.300 0.170 0.000 0.858 254 R HN 0.392 nan 8.270 nan 0.000 0.439 255 F N -2.097 117.679 119.950 -0.291 0.000 2.727 255 F HA 0.382 4.910 4.527 0.002 0.000 0.302 255 F C 1.723 177.541 175.800 0.031 0.000 1.107 255 F CA -0.620 57.171 58.000 -0.348 0.000 1.277 255 F CB -0.112 38.502 39.000 -0.643 0.000 1.079 255 F HN -0.338 nan 8.300 nan 0.000 0.594 256 R N 0.236 120.613 120.500 -0.204 0.000 2.115 256 R HA -0.113 4.229 4.340 0.003 0.000 0.230 256 R C 2.342 178.823 176.300 0.301 0.000 1.111 256 R CA 1.428 57.647 56.100 0.198 0.000 0.976 256 R CB -0.862 29.432 30.300 -0.011 0.000 0.870 256 R HN 0.602 nan 8.270 nan 0.000 0.445 257 C N 1.422 120.786 119.300 0.107 0.000 2.473 257 C HA 0.056 4.518 4.460 0.003 0.000 0.279 257 C C -0.594 174.456 174.990 0.101 0.000 1.250 257 C CA 0.484 59.617 59.018 0.191 0.000 1.713 257 C CB -0.891 26.864 27.740 0.024 0.000 2.066 257 C HN 0.283 nan 8.230 nan 0.000 0.474 258 P HA 0.003 nan 4.420 nan 0.000 0.241 258 P C 1.052 178.306 177.300 -0.076 0.000 1.191 258 P CA 1.226 64.138 63.100 -0.312 0.000 0.771 258 P CB -0.261 30.912 31.700 -0.878 0.000 0.929 259 E N 1.578 121.787 120.200 0.015 0.000 2.209 259 E HA -0.147 4.205 4.350 0.003 0.000 0.196 259 E C 1.992 178.433 176.600 -0.266 0.000 0.993 259 E CA 1.344 57.699 56.400 -0.075 0.000 0.819 259 E CB -1.121 28.468 29.700 -0.186 0.000 0.745 259 E HN 0.130 nan 8.360 nan 0.000 0.477 260 A N 0.200 122.893 122.820 -0.211 0.000 2.070 260 A HA -0.129 4.193 4.320 0.003 0.000 0.220 260 A C 2.168 179.572 177.584 -0.301 0.000 1.159 260 A CA 1.154 52.980 52.037 -0.353 0.000 0.656 260 A CB -0.620 18.182 19.000 -0.329 0.000 0.800 260 A HN 0.359 nan 8.150 nan 0.000 0.453 261 L N -2.297 118.783 121.223 -0.239 0.000 2.083 261 L HA -0.163 4.179 4.340 0.003 0.000 0.209 261 L C 2.146 178.748 176.870 -0.447 0.000 1.083 261 L CA 1.311 55.941 54.840 -0.350 0.000 0.752 261 L CB -0.396 41.390 42.059 -0.456 0.000 0.899 261 L HN 0.455 nan 8.230 nan 0.000 0.433 262 F N -1.495 118.334 119.950 -0.200 0.000 2.656 262 F HA 0.062 4.591 4.527 0.002 0.000 0.291 262 F C 1.355 177.045 175.800 -0.183 0.000 1.122 262 F CA -0.011 57.923 58.000 -0.110 0.000 1.427 262 F CB 0.251 39.112 39.000 -0.232 0.000 1.125 262 F HN -0.020 nan 8.300 nan 0.000 0.583 263 Q N 0.498 120.124 119.800 -0.290 0.000 2.932 263 Q HA 0.327 4.668 4.340 0.003 0.000 0.248 263 Q C -2.351 173.360 176.000 -0.482 0.000 0.982 263 Q CA -2.162 53.365 55.803 -0.460 0.000 0.730 263 Q CB 1.073 29.328 28.738 -0.805 0.000 1.249 263 Q HN -0.082 nan 8.270 nan 0.000 0.476 264 P HA -0.074 nan 4.420 nan 0.000 0.228 264 P C 0.779 177.990 177.300 -0.149 0.000 1.151 264 P CA 0.866 63.833 63.100 -0.221 0.000 0.770 264 P CB 0.434 32.032 31.700 -0.170 0.000 0.786 265 S N -0.976 114.661 115.700 -0.105 0.000 2.400 265 S HA -0.206 4.266 4.470 0.003 0.000 0.234 265 S C 1.421 176.093 174.600 0.120 0.000 1.049 265 S CA 1.224 59.434 58.200 0.017 0.000 1.039 265 S CB -1.035 62.215 63.200 0.082 0.000 0.856 265 S HN 0.113 nan 8.310 nan 0.000 0.465 266 F N 1.122 120.959 119.950 -0.188 0.000 2.269 266 F HA 0.035 4.563 4.527 0.002 0.000 0.301 266 F C 1.700 177.297 175.800 -0.339 0.000 1.082 266 F CA 0.345 58.199 58.000 -0.243 0.000 1.360 266 F CB -0.734 38.040 39.000 -0.377 0.000 1.041 266 F HN 0.205 nan 8.300 nan 0.000 0.512 267 L N -1.214 119.919 121.223 -0.151 0.000 2.607 267 L HA 0.282 4.624 4.340 0.003 0.000 0.228 267 L C 1.598 178.430 176.870 -0.064 0.000 1.123 267 L CA 0.565 55.303 54.840 -0.170 0.000 0.890 267 L CB -0.745 41.189 42.059 -0.208 0.000 1.103 267 L HN 0.285 nan 8.230 nan 0.000 0.468 268 G N 0.805 109.588 108.800 -0.029 0.000 2.176 268 G HA2 -0.289 3.673 3.960 0.003 0.000 0.252 268 G HA3 -0.289 3.673 3.960 0.003 0.000 0.252 268 G C 0.181 175.061 174.900 -0.033 0.000 1.024 268 G CA 0.014 45.104 45.100 -0.016 0.000 0.755 268 G HN 0.268 nan 8.290 nan 0.000 0.507 269 M N 0.650 120.218 119.600 -0.054 0.000 2.209 269 M HA 0.268 4.750 4.480 0.003 0.000 0.355 269 M C 0.248 176.513 176.300 -0.059 0.000 1.171 269 M CA -0.337 54.924 55.300 -0.065 0.000 1.069 269 M CB 1.002 33.546 32.600 -0.093 0.000 1.622 269 M HN 0.021 nan 8.290 nan 0.000 0.459 270 E N 2.796 122.965 120.200 -0.051 0.000 2.110 270 E HA 0.419 4.771 4.350 0.003 0.000 0.300 270 E C -0.696 175.869 176.600 -0.059 0.000 1.278 270 E CA -0.177 56.196 56.400 -0.046 0.000 1.365 270 E CB -0.021 29.658 29.700 -0.035 0.000 1.283 270 E HN 0.633 nan 8.360 nan 0.000 0.490 271 A N 0.583 123.358 122.820 -0.074 0.000 2.515 271 A HA 0.452 4.774 4.320 0.003 0.000 0.296 271 A C -0.273 177.251 177.584 -0.100 0.000 1.094 271 A CA -0.704 51.281 52.037 -0.088 0.000 0.718 271 A CB 1.120 20.058 19.000 -0.103 0.000 1.307 271 A HN 0.455 nan 8.150 nan 0.000 0.408 272 C N 1.134 120.369 119.300 -0.109 0.000 2.662 272 C HA 0.511 4.973 4.460 0.003 0.000 0.420 272 C C 1.612 176.494 174.990 -0.180 0.000 1.314 272 C CA 0.472 59.403 59.018 -0.144 0.000 1.963 272 C CB -0.269 27.387 27.740 -0.141 0.000 2.686 272 C HN 1.025 nan 8.230 nan 0.000 0.609 273 G N 1.939 110.609 108.800 -0.217 0.000 2.684 273 G HA2 0.337 4.299 3.960 0.003 0.000 0.255 273 G HA3 0.337 4.299 3.960 0.003 0.000 0.255 273 G C 0.975 175.730 174.900 -0.240 0.000 1.219 273 G CA -0.258 44.739 45.100 -0.173 0.000 0.901 273 G HN 0.924 nan 8.290 nan 0.000 0.548 274 I N -1.856 118.559 120.570 -0.259 0.000 2.454 274 I HA -0.137 4.035 4.170 0.003 0.000 0.254 274 I C 2.161 178.217 176.117 -0.100 0.000 1.156 274 I CA 1.906 63.062 61.300 -0.241 0.000 1.433 274 I CB -0.757 37.031 38.000 -0.354 0.000 1.082 274 I HN 0.759 nan 8.210 nan 0.000 0.432 275 H N 0.807 119.825 119.070 -0.086 0.000 2.299 275 H HA 0.005 4.563 4.556 0.002 0.000 0.302 275 H C 1.931 177.310 175.328 0.085 0.000 1.078 275 H CA 1.280 57.376 56.048 0.079 0.000 1.323 275 H CB -0.565 29.327 29.762 0.216 0.000 1.381 275 H HN 0.355 nan 8.280 nan 0.000 0.498 276 E N 0.225 120.063 120.200 -0.603 0.000 2.106 276 E HA -0.121 4.231 4.350 0.003 0.000 0.192 276 E C 2.152 178.708 176.600 -0.073 0.000 0.984 276 E CA 1.507 57.737 56.400 -0.283 0.000 0.806 276 E CB -0.040 29.416 29.700 -0.406 0.000 0.750 276 E HN 0.578 nan 8.360 nan 0.000 0.458 277 T N 0.623 115.099 114.554 -0.129 0.000 2.720 277 T HA -0.144 4.208 4.350 0.003 0.000 0.268 277 T C 2.015 176.695 174.700 -0.033 0.000 1.037 277 T CA 1.742 63.796 62.100 -0.077 0.000 1.144 277 T CB -0.419 68.386 68.868 -0.106 0.000 0.864 277 T HN 0.177 nan 8.240 nan 0.000 0.444 278 T N 0.983 115.533 114.554 -0.007 0.000 2.708 278 T HA -0.116 4.236 4.350 0.003 0.000 0.266 278 T C 1.633 176.352 174.700 0.033 0.000 1.037 278 T CA 1.355 63.463 62.100 0.013 0.000 1.146 278 T CB -0.538 68.361 68.868 0.051 0.000 0.865 278 T HN 0.495 nan 8.240 nan 0.000 0.435 279 Y N 2.791 123.074 120.300 -0.027 0.000 2.145 279 Y HA -0.172 4.380 4.550 0.003 0.000 0.286 279 Y C 2.175 178.053 175.900 -0.036 0.000 1.145 279 Y CA 1.330 59.428 58.100 -0.003 0.000 1.148 279 Y CB -0.546 37.946 38.460 0.053 0.000 0.981 279 Y HN 0.088 nan 8.280 nan 0.000 0.507 280 N N -0.284 118.386 118.700 -0.050 0.000 2.289 280 N HA -0.149 4.593 4.740 0.003 0.000 0.184 280 N C 1.941 177.347 175.510 -0.173 0.000 1.016 280 N CA 1.415 54.377 53.050 -0.147 0.000 0.872 280 N CB -0.374 38.096 38.487 -0.029 0.000 0.973 280 N HN 0.330 nan 8.380 nan 0.000 0.433 281 S N 0.636 116.251 115.700 -0.142 0.000 2.387 281 S HA 0.121 4.593 4.470 0.003 0.000 0.226 281 S C 2.024 176.511 174.600 -0.189 0.000 1.026 281 S CA 0.278 58.393 58.200 -0.142 0.000 0.972 281 S CB 0.080 63.213 63.200 -0.113 0.000 0.814 281 S HN 0.246 nan 8.310 nan 0.000 0.477 282 I N 1.442 121.860 120.570 -0.253 0.000 2.179 282 I HA -0.180 3.992 4.170 0.003 0.000 0.242 282 I C 2.091 178.035 176.117 -0.290 0.000 1.088 282 I CA 0.988 62.094 61.300 -0.323 0.000 1.357 282 I CB -0.249 37.427 38.000 -0.539 0.000 1.051 282 I HN 0.275 nan 8.210 nan 0.000 0.409 283 M N 0.178 119.556 119.600 -0.369 0.000 2.446 283 M HA -0.165 4.317 4.480 0.003 0.000 0.263 283 M C 1.872 178.080 176.300 -0.154 0.000 1.066 283 M CA 1.493 56.619 55.300 -0.289 0.000 1.087 283 M CB -1.106 31.233 32.600 -0.435 0.000 1.406 283 M HN 0.156 nan 8.290 nan 0.000 0.459 284 K N -0.945 119.378 120.400 -0.129 0.000 2.459 284 K HA 0.051 4.373 4.320 0.003 0.000 0.193 284 K C 0.506 177.126 176.600 0.034 0.000 1.030 284 K CA -0.077 56.189 56.287 -0.034 0.000 1.026 284 K CB 0.260 32.745 32.500 -0.026 0.000 0.809 284 K HN 0.279 nan 8.250 nan 0.000 0.504 285 C N 0.666 119.951 119.300 -0.025 0.000 2.347 285 C HA 0.191 4.653 4.460 0.003 0.000 0.366 285 C C 0.542 175.532 174.990 -0.000 0.000 1.241 285 C CA -1.339 57.691 59.018 0.020 0.000 2.360 285 C CB 0.822 28.534 27.740 -0.047 0.000 2.290 285 C HN 0.395 nan 8.230 nan 0.000 0.587 286 D N -0.029 120.369 120.400 -0.004 0.000 2.455 286 D HA 0.060 4.702 4.640 0.003 0.000 0.241 286 D C 0.883 177.168 176.300 -0.025 0.000 1.138 286 D CA 0.107 54.089 54.000 -0.030 0.000 0.877 286 D CB 0.946 41.708 40.800 -0.064 0.000 1.187 286 D HN 0.310 nan 8.370 nan 0.000 0.451 287 V N 3.327 123.232 119.914 -0.014 0.000 2.469 287 V HA -0.196 3.925 4.120 0.003 0.000 0.251 287 V C 1.163 177.267 176.094 0.017 0.000 1.064 287 V CA 1.904 64.209 62.300 0.008 0.000 1.066 287 V CB -0.341 31.489 31.823 0.012 0.000 0.667 287 V HN 0.633 nan 8.190 nan 0.000 0.461 288 D N -0.136 120.264 120.400 -0.001 0.000 2.348 288 D HA -0.030 4.612 4.640 0.003 0.000 0.216 288 D C 1.698 178.011 176.300 0.022 0.000 0.970 288 D CA 1.546 55.552 54.000 0.009 0.000 0.889 288 D CB 0.042 40.837 40.800 -0.007 0.000 0.912 288 D HN 0.770 nan 8.370 nan 0.000 0.524 289 I N -3.117 117.459 120.570 0.010 0.000 4.070 289 I HA 0.192 4.364 4.170 0.003 0.000 0.328 289 I C 1.818 177.963 176.117 0.047 0.000 1.298 289 I CA -0.258 61.066 61.300 0.040 0.000 1.173 289 I CB 0.244 38.256 38.000 0.019 0.000 1.051 289 I HN -0.309 nan 8.210 nan 0.000 0.409 290 R N 1.762 122.282 120.500 0.034 0.000 2.103 290 R HA -0.201 4.141 4.340 0.003 0.000 0.242 290 R C 2.096 178.496 176.300 0.166 0.000 1.142 290 R CA 1.884 58.002 56.100 0.031 0.000 0.960 290 R CB -0.467 29.879 30.300 0.077 0.000 0.858 290 R HN 0.252 nan 8.270 nan 0.000 0.439 291 K N 0.835 121.351 120.400 0.194 0.000 2.044 291 K HA -0.175 4.147 4.320 0.003 0.000 0.210 291 K C 1.547 178.251 176.600 0.174 0.000 1.049 291 K CA 1.946 58.357 56.287 0.206 0.000 0.927 291 K CB -0.170 32.405 32.500 0.125 0.000 0.713 291 K HN 0.112 nan 8.250 nan 0.000 0.443 292 D N -0.148 120.325 120.400 0.121 0.000 2.149 292 D HA -0.095 4.547 4.640 0.003 0.000 0.201 292 D C 1.898 178.246 176.300 0.080 0.000 0.972 292 D CA 0.897 54.956 54.000 0.099 0.000 0.835 292 D CB -0.062 40.799 40.800 0.103 0.000 0.966 292 D HN 0.191 nan 8.370 nan 0.000 0.476 293 L N -0.257 120.990 121.223 0.040 0.000 2.017 293 L HA -0.211 4.131 4.340 0.003 0.000 0.208 293 L C 2.479 179.348 176.870 -0.002 0.000 1.073 293 L CA 1.141 55.962 54.840 -0.031 0.000 0.745 293 L CB -0.733 41.237 42.059 -0.148 0.000 0.894 293 L HN 0.023 nan 8.230 nan 0.000 0.432 294 Y N 0.305 120.635 120.300 0.050 0.000 2.207 294 Y HA -0.206 4.346 4.550 0.003 0.000 0.287 294 Y C 2.547 178.479 175.900 0.053 0.000 1.156 294 Y CA 1.257 59.392 58.100 0.059 0.000 1.182 294 Y CB -0.530 37.968 38.460 0.063 0.000 0.979 294 Y HN 0.137 nan 8.280 nan 0.000 0.521 295 A N -0.939 122.006 122.820 0.208 0.000 2.251 295 A HA 0.077 4.399 4.320 0.003 0.000 0.209 295 A C 0.708 178.348 177.584 0.094 0.000 1.187 295 A CA 0.270 52.386 52.037 0.132 0.000 0.823 295 A CB -0.241 18.821 19.000 0.103 0.000 0.846 295 A HN 0.349 nan 8.150 nan 0.000 0.486 296 N N 0.784 119.535 118.700 0.086 0.000 2.642 296 N HA 0.093 4.835 4.740 0.003 0.000 0.308 296 N C -1.115 174.423 175.510 0.046 0.000 1.914 296 N CA 0.044 53.129 53.050 0.058 0.000 0.893 296 N CB 0.997 39.512 38.487 0.046 0.000 1.322 296 N HN 0.044 nan 8.380 nan 0.000 0.490 297 T N 0.889 115.479 114.554 0.060 0.000 2.727 297 T HA 0.262 4.613 4.350 0.003 0.000 0.298 297 T C 0.548 175.276 174.700 0.047 0.000 0.942 297 T CA -0.172 61.958 62.100 0.050 0.000 0.997 297 T CB 1.362 70.275 68.868 0.074 0.000 0.917 297 T HN -0.127 nan 8.240 nan 0.000 0.487 298 V N 5.836 125.768 119.914 0.030 0.000 2.394 298 V HA 0.380 4.501 4.120 0.003 0.000 0.282 298 V C 0.243 176.352 176.094 0.026 0.000 1.031 298 V CA -0.919 61.398 62.300 0.028 0.000 0.881 298 V CB 1.194 33.028 31.823 0.018 0.000 0.982 298 V HN 0.744 nan 8.190 nan 0.000 0.451 299 L N 4.123 125.367 121.223 0.034 0.000 2.326 299 L HA 0.625 4.967 4.340 0.003 0.000 0.278 299 L C 0.358 177.239 176.870 0.018 0.000 1.092 299 L CA 0.301 55.160 54.840 0.031 0.000 0.810 299 L CB 1.461 43.548 42.059 0.047 0.000 1.153 299 L HN 0.727 nan 8.230 nan 0.000 0.439 300 S N 1.771 117.476 115.700 0.008 0.000 2.549 300 S HA 0.903 5.374 4.470 0.003 0.000 0.280 300 S C -0.456 174.134 174.600 -0.017 0.000 1.109 300 S CA 0.190 58.388 58.200 -0.003 0.000 0.905 300 S CB 1.884 65.082 63.200 -0.004 0.000 1.081 300 S HN 1.142 nan 8.310 nan 0.000 0.477 301 G N 1.670 110.445 108.800 -0.042 0.000 2.650 301 G HA2 0.180 4.142 3.960 0.003 0.000 0.686 301 G HA3 0.180 4.142 3.960 0.003 0.000 0.686 301 G C 0.682 175.524 174.900 -0.096 0.000 1.205 301 G CA -0.069 44.992 45.100 -0.066 0.000 0.781 301 G HN 1.541 nan 8.290 nan 0.000 0.648 302 G N -0.803 107.917 108.800 -0.134 0.000 2.450 302 G HA2 0.031 3.992 3.960 0.003 0.000 0.220 302 G HA3 0.031 3.992 3.960 0.003 0.000 0.220 302 G C 1.682 176.493 174.900 -0.148 0.000 1.130 302 G CA 2.245 47.245 45.100 -0.167 0.000 0.760 302 G HN 1.305 nan 8.290 nan 0.000 0.557 303 T N 0.667 115.178 114.554 -0.071 0.000 3.160 303 T HA 0.004 4.356 4.350 0.003 0.000 0.257 303 T C 2.287 177.046 174.700 0.097 0.000 1.147 303 T CA 1.468 63.576 62.100 0.013 0.000 1.064 303 T CB -0.182 68.726 68.868 0.066 0.000 0.949 303 T HN 0.534 nan 8.240 nan 0.000 0.526 304 T N -1.061 113.509 114.554 0.027 0.000 3.163 304 T HA 0.251 4.603 4.350 0.003 0.000 0.252 304 T C 1.450 176.178 174.700 0.048 0.000 1.056 304 T CA -0.247 61.902 62.100 0.080 0.000 0.947 304 T CB -0.179 68.716 68.868 0.045 0.000 1.016 304 T HN 0.060 nan 8.240 nan 0.000 0.554 305 M N 0.603 120.151 119.600 -0.087 0.000 2.561 305 M HA 0.297 4.779 4.480 0.003 0.000 0.238 305 M C -0.398 175.842 176.300 -0.101 0.000 1.131 305 M CA -0.352 54.873 55.300 -0.124 0.000 1.046 305 M CB -0.873 31.606 32.600 -0.202 0.000 1.532 305 M HN 0.336 nan 8.290 nan 0.000 0.497 306 Y N 1.894 122.238 120.300 0.074 0.000 2.620 306 Y HA 0.059 4.612 4.550 0.004 0.000 0.330 306 Y C -1.669 174.308 175.900 0.129 0.000 1.186 306 Y CA -1.671 56.498 58.100 0.114 0.000 1.467 306 Y CB -0.553 37.990 38.460 0.139 0.000 1.262 306 Y HN 0.093 nan 8.280 nan 0.000 0.550 307 P HA 0.048 nan 4.420 nan 0.000 0.265 307 P C 0.729 178.180 177.300 0.252 0.000 1.193 307 P CA 1.366 64.592 63.100 0.209 0.000 0.765 307 P CB 0.623 32.422 31.700 0.165 0.000 0.823 308 G N 2.611 111.515 108.800 0.173 0.000 2.175 308 G HA2 -0.308 3.653 3.960 0.003 0.000 0.244 308 G HA3 -0.308 3.653 3.960 0.003 0.000 0.244 308 G C 0.800 175.787 174.900 0.145 0.000 0.982 308 G CA 0.185 45.376 45.100 0.152 0.000 0.641 308 G HN 0.562 nan 8.290 nan 0.000 0.527 309 I N 0.644 121.331 120.570 0.195 0.000 2.406 309 I HA 0.233 4.404 4.170 0.003 0.000 0.249 309 I C 2.806 179.042 176.117 0.198 0.000 1.122 309 I CA 1.898 63.344 61.300 0.243 0.000 1.431 309 I CB -0.166 38.017 38.000 0.305 0.000 1.087 309 I HN 0.310 nan 8.210 nan 0.000 0.424 310 A N 0.421 123.327 122.820 0.142 0.000 1.873 310 A HA -0.223 4.099 4.320 0.003 0.000 0.215 310 A C 1.924 179.560 177.584 0.087 0.000 1.186 310 A CA 1.982 54.087 52.037 0.113 0.000 0.616 310 A CB -0.688 18.364 19.000 0.087 0.000 0.823 310 A HN 0.435 nan 8.150 nan 0.000 0.442 311 D N -0.765 119.673 120.400 0.062 0.000 2.144 311 D HA -0.139 4.503 4.640 0.003 0.000 0.199 311 D C 2.083 178.383 176.300 0.000 0.000 0.984 311 D CA 1.444 55.462 54.000 0.030 0.000 0.834 311 D CB -0.239 40.572 40.800 0.017 0.000 0.955 311 D HN 0.387 nan 8.370 nan 0.000 0.465 312 R N 0.362 120.849 120.500 -0.022 0.000 2.066 312 R HA -0.026 4.316 4.340 0.003 0.000 0.232 312 R C 2.181 178.449 176.300 -0.054 0.000 1.131 312 R CA 0.965 56.980 56.100 -0.143 0.000 0.955 312 R CB -0.429 29.658 30.300 -0.355 0.000 0.851 312 R HN 0.007 nan 8.270 nan 0.000 0.432 313 M N 0.498 120.177 119.600 0.132 0.000 2.108 313 M HA -0.214 4.268 4.480 0.003 0.000 0.261 313 M C 2.260 178.642 176.300 0.138 0.000 1.066 313 M CA 2.045 57.482 55.300 0.229 0.000 1.107 313 M CB -0.918 31.822 32.600 0.233 0.000 1.356 313 M HN 0.330 nan 8.290 nan 0.000 0.406 314 Q N 0.651 120.506 119.800 0.091 0.000 2.050 314 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 314 Q C 2.046 178.069 176.000 0.039 0.000 0.980 314 Q CA 2.095 57.940 55.803 0.070 0.000 0.840 314 Q CB -0.224 28.545 28.738 0.052 0.000 0.898 314 Q HN 0.414 nan 8.270 nan 0.000 0.424 315 K N -0.495 119.907 120.400 0.003 0.000 2.032 315 K HA -0.198 4.124 4.320 0.003 0.000 0.209 315 K C 1.901 178.484 176.600 -0.027 0.000 1.048 315 K CA 1.605 57.876 56.287 -0.027 0.000 0.927 315 K CB 0.020 32.479 32.500 -0.067 0.000 0.712 315 K HN 0.267 nan 8.250 nan 0.000 0.441 316 E N 0.494 120.678 120.200 -0.027 0.000 2.107 316 E HA -0.112 4.240 4.350 0.003 0.000 0.191 316 E C 2.098 178.745 176.600 0.078 0.000 0.982 316 E CA 0.875 57.264 56.400 -0.018 0.000 0.809 316 E CB -0.056 29.580 29.700 -0.108 0.000 0.756 316 E HN 0.419 nan 8.360 nan 0.000 0.459 317 I N 1.025 121.669 120.570 0.124 0.000 2.353 317 I HA -0.180 3.992 4.170 0.003 0.000 0.248 317 I C 2.201 178.363 176.117 0.075 0.000 1.119 317 I CA 0.922 62.313 61.300 0.152 0.000 1.417 317 I CB -0.303 37.842 38.000 0.241 0.000 1.078 317 I HN 0.012 nan 8.210 nan 0.000 0.421 318 T N 0.930 115.506 114.554 0.038 0.000 2.737 318 T HA -0.213 4.139 4.350 0.003 0.000 0.269 318 T C 1.900 176.579 174.700 -0.035 0.000 1.040 318 T CA 1.577 63.669 62.100 -0.012 0.000 1.142 318 T CB -0.254 68.607 68.868 -0.012 0.000 0.861 318 T HN 0.502 nan 8.240 nan 0.000 0.456 319 A N -0.034 122.767 122.820 -0.032 0.000 2.167 319 A HA 0.287 4.609 4.320 0.003 0.000 0.214 319 A C 2.081 179.612 177.584 -0.089 0.000 1.151 319 A CA 0.655 52.662 52.037 -0.049 0.000 0.735 319 A CB -0.325 18.651 19.000 -0.040 0.000 0.802 319 A HN 0.487 nan 8.150 nan 0.000 0.467 320 L N -1.582 119.561 121.223 -0.133 0.000 2.425 320 L HA 0.291 4.633 4.340 0.003 0.000 0.215 320 L C 1.439 178.168 176.870 -0.236 0.000 1.065 320 L CA 0.294 54.934 54.840 -0.333 0.000 0.842 320 L CB -0.076 41.599 42.059 -0.640 0.000 1.033 320 L HN 0.329 nan 8.230 nan 0.000 0.474 321 A N 0.783 123.564 122.820 -0.065 0.000 2.304 321 A HA 0.476 4.798 4.320 0.003 0.000 0.271 321 A C -2.211 175.329 177.584 -0.072 0.000 1.091 321 A CA -1.223 50.809 52.037 -0.008 0.000 0.812 321 A CB -0.493 18.333 19.000 -0.290 0.000 1.056 321 A HN -0.051 nan 8.150 nan 0.000 0.489 322 P HA -0.019 nan 4.420 nan 0.000 0.262 322 P C 0.936 178.187 177.300 -0.082 0.000 1.182 322 P CA 0.716 63.785 63.100 -0.052 0.000 0.761 322 P CB 0.697 32.375 31.700 -0.036 0.000 0.795 323 S N 1.996 117.666 115.700 -0.051 0.000 2.441 323 S HA -0.205 4.267 4.470 0.003 0.000 0.242 323 S C 1.433 176.004 174.600 -0.049 0.000 1.018 323 S CA 1.911 60.084 58.200 -0.047 0.000 0.988 323 S CB -1.613 61.570 63.200 -0.029 0.000 0.778 323 S HN 0.636 nan 8.310 nan 0.000 0.498 324 T N -2.093 112.432 114.554 -0.049 0.000 3.100 324 T HA 0.357 4.709 4.350 0.003 0.000 0.253 324 T C 0.412 175.078 174.700 -0.057 0.000 1.118 324 T CA -0.201 61.875 62.100 -0.040 0.000 1.058 324 T CB -0.377 68.476 68.868 -0.025 0.000 0.953 324 T HN 0.344 nan 8.240 nan 0.000 0.515 325 M N 2.754 122.291 119.600 -0.105 0.000 2.217 325 M HA 0.290 4.772 4.480 0.003 0.000 0.354 325 M C 0.063 176.297 176.300 -0.109 0.000 1.225 325 M CA -0.664 54.545 55.300 -0.152 0.000 1.137 325 M CB 0.731 33.110 32.600 -0.368 0.000 1.576 325 M HN -0.007 nan 8.290 nan 0.000 0.461 326 K N 5.745 126.113 120.400 -0.053 0.000 2.310 326 K HA 0.231 4.553 4.320 0.003 0.000 0.290 326 K C -1.270 175.342 176.600 0.020 0.000 1.077 326 K CA -0.319 55.963 56.287 -0.009 0.000 0.922 326 K CB 0.197 32.710 32.500 0.022 0.000 1.057 326 K HN 0.620 nan 8.250 nan 0.000 0.479 327 I N 4.548 125.131 120.570 0.022 0.000 2.331 327 I HA 0.266 4.438 4.170 0.003 0.000 0.292 327 I C -0.110 176.059 176.117 0.085 0.000 0.998 327 I CA -0.364 60.985 61.300 0.082 0.000 1.267 327 I CB 1.142 39.182 38.000 0.067 0.000 1.386 327 I HN 0.628 nan 8.210 nan 0.000 0.476 328 K N 7.136 127.602 120.400 0.110 0.000 2.541 328 K HA 0.526 4.848 4.320 0.003 0.000 0.250 328 K C -1.534 175.120 176.600 0.089 0.000 0.950 328 K CA -0.541 55.797 56.287 0.085 0.000 0.805 328 K CB 1.753 34.295 32.500 0.071 0.000 1.166 328 K HN 0.402 nan 8.250 nan 0.000 0.430 329 I N 5.841 126.459 120.570 0.080 0.000 2.339 329 I HA 0.302 4.473 4.170 0.003 0.000 0.290 329 I C -0.179 175.977 176.117 0.065 0.000 0.994 329 I CA -0.874 60.473 61.300 0.079 0.000 1.191 329 I CB 1.001 39.054 38.000 0.088 0.000 1.343 329 I HN 0.559 nan 8.210 nan 0.000 0.458 330 I N 5.396 126.001 120.570 0.058 0.000 2.331 330 I HA 0.461 4.633 4.170 0.003 0.000 0.292 330 I C 0.487 176.634 176.117 0.049 0.000 0.998 330 I CA 0.054 61.384 61.300 0.050 0.000 1.267 330 I CB 1.686 39.712 38.000 0.043 0.000 1.386 330 I HN 0.691 nan 8.210 nan 0.000 0.476 331 A N 7.697 130.546 122.820 0.048 0.000 2.893 331 A HA 0.701 5.023 4.320 0.003 0.000 0.333 331 A C -2.583 175.026 177.584 0.042 0.000 1.152 331 A CA -1.321 50.745 52.037 0.048 0.000 0.782 331 A CB -0.272 18.762 19.000 0.058 0.000 1.108 331 A HN 0.412 nan 8.150 nan 0.000 0.469 332 P HA 0.171 nan 4.420 nan 0.000 0.268 332 P C -1.747 175.578 177.300 0.041 0.000 1.204 332 P CA -1.045 62.080 63.100 0.041 0.000 0.768 332 P CB 0.745 32.471 31.700 0.045 0.000 0.842 333 P HA -0.179 nan 4.420 nan 0.000 0.219 333 P C 0.641 177.971 177.300 0.050 0.000 1.146 333 P CA 1.551 64.676 63.100 0.042 0.000 0.808 333 P CB 0.108 31.834 31.700 0.043 0.000 0.779 334 E N 0.190 120.431 120.200 0.068 0.000 2.465 334 E HA -0.022 4.330 4.350 0.003 0.000 0.195 334 E C 1.629 178.280 176.600 0.086 0.000 1.028 334 E CA -0.201 56.263 56.400 0.106 0.000 0.899 334 E CB -1.054 28.730 29.700 0.140 0.000 1.032 334 E HN 0.254 nan 8.360 nan 0.000 0.468 335 R N 1.105 121.626 120.500 0.034 0.000 2.371 335 R HA -0.090 4.252 4.340 0.003 0.000 0.226 335 R C 1.616 177.875 176.300 -0.069 0.000 1.132 335 R CA 1.117 57.220 56.100 0.005 0.000 1.027 335 R CB -0.369 29.933 30.300 0.004 0.000 0.848 335 R HN 0.112 nan 8.270 nan 0.000 0.479 336 K N 0.181 120.484 120.400 -0.163 0.000 2.283 336 K HA -0.111 4.211 4.320 0.003 0.000 0.202 336 K C 0.091 176.308 176.600 -0.639 0.000 1.048 336 K CA 1.008 57.042 56.287 -0.422 0.000 0.948 336 K CB 0.173 32.330 32.500 -0.572 0.000 0.742 336 K HN 0.331 nan 8.250 nan 0.000 0.458 337 Y N -1.080 119.239 120.300 0.032 0.000 2.707 337 Y HA 0.109 4.661 4.550 0.003 0.000 0.249 337 Y C 1.611 177.594 175.900 0.137 0.000 1.166 337 Y CA -0.305 57.838 58.100 0.072 0.000 1.184 337 Y CB 0.555 39.039 38.460 0.041 0.000 1.240 337 Y HN 0.051 nan 8.280 nan 0.000 0.547 338 S N -1.732 114.069 115.700 0.168 0.000 2.428 338 S HA -0.108 4.364 4.470 0.003 0.000 0.230 338 S C 1.822 176.493 174.600 0.118 0.000 1.014 338 S CA 0.998 59.282 58.200 0.140 0.000 0.957 338 S CB -0.816 62.428 63.200 0.073 0.000 0.784 338 S HN 0.172 nan 8.310 nan 0.000 0.499 339 V N 0.660 120.639 119.914 0.109 0.000 2.255 339 V HA -0.177 3.945 4.120 0.003 0.000 0.247 339 V C 2.177 178.337 176.094 0.109 0.000 1.051 339 V CA 2.125 64.469 62.300 0.074 0.000 1.018 339 V CB -1.090 30.772 31.823 0.066 0.000 0.641 339 V HN 0.730 nan 8.190 nan 0.000 0.445 340 W N 0.456 121.782 121.300 0.042 0.000 2.333 340 W HA -0.205 4.456 4.660 0.003 0.000 0.316 340 W C 2.297 178.837 176.519 0.035 0.000 1.215 340 W CA 2.030 59.401 57.345 0.044 0.000 1.278 340 W CB -0.260 29.243 29.460 0.072 0.000 1.154 340 W HN 0.173 nan 8.180 nan 0.000 0.486 341 I N 0.630 121.423 120.570 0.371 0.000 2.264 341 I HA -0.272 3.900 4.170 0.003 0.000 0.248 341 I C 2.634 178.725 176.117 -0.043 0.000 1.111 341 I CA 1.622 63.044 61.300 0.202 0.000 1.382 341 I CB -1.258 36.902 38.000 0.267 0.000 1.060 341 I HN 0.211 nan 8.210 nan 0.000 0.418 342 G N 0.303 109.089 108.800 -0.023 0.000 2.442 342 G HA2 -0.190 3.772 3.960 0.003 0.000 0.219 342 G HA3 -0.190 3.772 3.960 0.003 0.000 0.219 342 G C 1.687 176.499 174.900 -0.146 0.000 1.141 342 G CA 0.873 45.949 45.100 -0.040 0.000 0.763 342 G HN 0.513 nan 8.290 nan 0.000 0.554 343 G N 0.116 108.754 108.800 -0.270 0.000 2.396 343 G HA2 -0.108 3.854 3.960 0.003 0.000 0.214 343 G HA3 -0.108 3.854 3.960 0.003 0.000 0.214 343 G C 2.028 176.637 174.900 -0.486 0.000 1.166 343 G CA 1.367 46.240 45.100 -0.380 0.000 0.793 343 G HN 0.454 nan 8.290 nan 0.000 0.533 344 S N 0.278 115.563 115.700 -0.692 0.000 2.365 344 S HA -0.124 4.348 4.470 0.003 0.000 0.225 344 S C 2.398 176.831 174.600 -0.277 0.000 1.039 344 S CA 1.288 59.138 58.200 -0.585 0.000 1.033 344 S CB -0.311 62.451 63.200 -0.731 0.000 0.887 344 S HN 0.370 nan 8.310 nan 0.000 0.447 345 I N 0.785 121.224 120.570 -0.218 0.000 2.099 345 I HA -0.199 3.972 4.170 0.003 0.000 0.239 345 I C 2.386 178.361 176.117 -0.237 0.000 1.066 345 I CA 1.257 62.459 61.300 -0.163 0.000 1.324 345 I CB -0.506 37.423 38.000 -0.118 0.000 1.037 345 I HN 0.325 nan 8.210 nan 0.000 0.401 346 L N 1.320 122.340 121.223 -0.339 0.000 1.990 346 L HA -0.229 4.113 4.340 0.003 0.000 0.213 346 L C 2.490 178.947 176.870 -0.688 0.000 1.072 346 L CA 2.388 56.873 54.840 -0.592 0.000 0.755 346 L CB -0.810 40.801 42.059 -0.747 0.000 0.889 346 L HN 0.243 nan 8.230 nan 0.000 0.432 347 A N -2.282 120.222 122.820 -0.526 0.000 2.121 347 A HA -0.102 4.220 4.320 0.003 0.000 0.218 347 A C 2.305 179.953 177.584 0.105 0.000 1.154 347 A CA 1.645 53.574 52.037 -0.180 0.000 0.679 347 A CB -0.561 18.450 19.000 0.018 0.000 0.795 347 A HN 0.536 nan 8.150 nan 0.000 0.458 348 S N -0.675 115.020 115.700 -0.010 0.000 2.478 348 S HA 0.235 4.707 4.470 0.003 0.000 0.222 348 S C 0.648 175.277 174.600 0.049 0.000 1.008 348 S CA -0.293 57.935 58.200 0.048 0.000 0.928 348 S CB -0.226 62.976 63.200 0.004 0.000 0.781 348 S HN 0.492 nan 8.310 nan 0.000 0.518 349 L N 2.517 123.740 121.223 -0.000 0.000 2.485 349 L HA 0.056 4.398 4.340 0.003 0.000 0.275 349 L C 1.752 178.665 176.870 0.072 0.000 1.207 349 L CA -0.329 54.514 54.840 0.005 0.000 0.855 349 L CB 0.630 42.656 42.059 -0.056 0.000 1.114 349 L HN 0.294 nan 8.230 nan 0.000 0.485 350 S N -0.119 115.608 115.700 0.046 0.000 2.383 350 S HA -0.194 4.278 4.470 0.003 0.000 0.227 350 S C 1.759 176.386 174.600 0.045 0.000 1.026 350 S CA 1.373 59.605 58.200 0.053 0.000 0.981 350 S CB -0.263 62.955 63.200 0.031 0.000 0.818 350 S HN 0.838 nan 8.310 nan 0.000 0.472 351 T N 0.034 114.605 114.554 0.028 0.000 3.023 351 T HA 0.105 4.457 4.350 0.003 0.000 0.266 351 T C 1.205 175.914 174.700 0.017 0.000 1.093 351 T CA 0.525 62.633 62.100 0.012 0.000 1.129 351 T CB -0.735 68.129 68.868 -0.005 0.000 0.899 351 T HN 0.479 nan 8.240 nan 0.000 0.491 352 F N 1.368 121.226 119.950 -0.153 0.000 2.333 352 F HA -0.046 4.483 4.527 0.003 0.000 0.300 352 F C 2.275 177.926 175.800 -0.249 0.000 1.083 352 F CA 0.704 58.542 58.000 -0.269 0.000 1.395 352 F CB 0.003 38.778 39.000 -0.375 0.000 1.056 352 F HN 0.131 nan 8.300 nan 0.000 0.529 353 Q N 0.417 120.156 119.800 -0.102 0.000 2.291 353 Q HA -0.206 4.136 4.340 0.003 0.000 0.206 353 Q C 1.757 177.763 176.000 0.010 0.000 0.976 353 Q CA 1.275 57.096 55.803 0.031 0.000 0.875 353 Q CB -0.633 28.187 28.738 0.137 0.000 0.927 353 Q HN 0.624 nan 8.270 nan 0.000 0.450 354 Q N -1.301 118.427 119.800 -0.120 0.000 2.204 354 Q HA 0.137 4.479 4.340 0.003 0.000 0.209 354 Q C 0.939 176.838 176.000 -0.170 0.000 0.861 354 Q CA 0.012 55.771 55.803 -0.074 0.000 0.971 354 Q CB 0.312 29.029 28.738 -0.035 0.000 1.095 354 Q HN 0.347 nan 8.270 nan 0.000 0.486 355 M N -0.869 118.449 119.600 -0.469 0.000 2.367 355 M HA 0.225 4.707 4.480 0.003 0.000 0.256 355 M C -0.396 175.625 176.300 -0.465 0.000 1.091 355 M CA -0.131 54.848 55.300 -0.535 0.000 1.049 355 M CB 0.269 32.410 32.600 -0.764 0.000 1.406 355 M HN 0.087 nan 8.290 nan 0.000 0.498 356 W N 1.941 122.973 121.300 -0.447 0.000 2.186 356 W HA 0.092 4.754 4.660 0.003 0.000 0.355 356 W C 0.096 176.635 176.519 0.034 0.000 1.293 356 W CA -0.212 57.059 57.345 -0.124 0.000 1.316 356 W CB 0.180 29.582 29.460 -0.097 0.000 1.212 356 W HN -0.022 nan 8.180 nan 0.000 0.610 357 I N 2.946 123.780 120.570 0.440 0.000 2.304 357 I HA 0.114 4.286 4.170 0.003 0.000 0.291 357 I C 0.440 176.786 176.117 0.382 0.000 1.018 357 I CA -0.673 60.827 61.300 0.332 0.000 1.260 357 I CB 0.311 38.514 38.000 0.339 0.000 1.390 357 I HN 0.304 nan 8.210 nan 0.000 0.475 358 S N 4.490 120.312 115.700 0.202 0.000 2.603 358 S HA 0.182 4.654 4.470 0.003 0.000 0.268 358 S C 0.981 175.540 174.600 -0.067 0.000 1.317 358 S CA -0.742 57.527 58.200 0.116 0.000 1.012 358 S CB 1.770 64.996 63.200 0.043 0.000 0.926 358 S HN 0.656 nan 8.310 nan 0.000 0.539 359 K N 0.930 121.272 120.400 -0.097 0.000 2.152 359 K HA -0.171 4.150 4.320 0.003 0.000 0.206 359 K C 2.183 178.640 176.600 -0.239 0.000 1.048 359 K CA 1.791 57.864 56.287 -0.357 0.000 0.933 359 K CB -0.508 31.946 32.500 -0.077 0.000 0.721 359 K HN 0.786 nan 8.250 nan 0.000 0.447 360 Q N 0.135 119.865 119.800 -0.117 0.000 2.084 360 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 360 Q C 1.687 177.633 176.000 -0.089 0.000 0.978 360 Q CA 1.844 57.598 55.803 -0.082 0.000 0.844 360 Q CB 0.012 28.723 28.738 -0.045 0.000 0.898 360 Q HN 0.485 nan 8.270 nan 0.000 0.426 361 E N -0.863 119.288 120.200 -0.081 0.000 2.152 361 E HA -0.180 4.172 4.350 0.003 0.000 0.192 361 E C 1.634 178.180 176.600 -0.091 0.000 0.983 361 E CA 0.725 57.090 56.400 -0.058 0.000 0.818 361 E CB -0.092 29.605 29.700 -0.005 0.000 0.758 361 E HN 0.375 nan 8.360 nan 0.000 0.467 362 Y N 2.558 122.661 120.300 -0.328 0.000 2.070 362 Y HA -0.273 4.279 4.550 0.003 0.000 0.279 362 Y C 1.768 177.524 175.900 -0.240 0.000 1.134 362 Y CA 2.012 59.882 58.100 -0.383 0.000 1.113 362 Y CB -0.294 37.602 38.460 -0.940 0.000 0.981 362 Y HN -0.047 nan 8.280 nan 0.000 0.487 363 D N 0.410 120.644 120.400 -0.276 0.000 2.154 363 D HA -0.251 4.391 4.640 0.003 0.000 0.190 363 D C 1.999 178.163 176.300 -0.225 0.000 1.003 363 D CA 2.160 56.015 54.000 -0.243 0.000 0.849 363 D CB -0.508 40.225 40.800 -0.111 0.000 0.942 363 D HN 0.604 nan 8.370 nan 0.000 0.446 364 E N -0.072 120.030 120.200 -0.164 0.000 2.097 364 E HA -0.114 4.238 4.350 0.003 0.000 0.196 364 E C 1.845 178.359 176.600 -0.143 0.000 1.000 364 E CA 1.298 57.623 56.400 -0.126 0.000 0.804 364 E CB 0.010 29.660 29.700 -0.083 0.000 0.740 364 E HN 0.086 nan 8.360 nan 0.000 0.454 365 S N -1.395 114.196 115.700 -0.182 0.000 2.520 365 S HA 0.296 4.767 4.470 0.003 0.000 0.219 365 S C 0.429 174.911 174.600 -0.196 0.000 1.028 365 S CA 0.271 58.384 58.200 -0.144 0.000 0.921 365 S CB 1.363 64.516 63.200 -0.079 0.000 0.844 365 S HN 0.492 nan 8.310 nan 0.000 0.495 366 G N 1.818 110.381 108.800 -0.396 0.000 2.698 366 G HA2 -0.153 3.809 3.960 0.003 0.000 0.225 366 G HA3 -0.153 3.809 3.960 0.003 0.000 0.225 366 G C -2.622 172.105 174.900 -0.288 0.000 1.345 366 G CA -0.453 44.363 45.100 -0.473 0.000 0.871 366 G HN 0.100 nan 8.290 nan 0.000 0.540 367 P HA -0.029 nan 4.420 nan 0.000 0.218 367 P C 2.054 179.407 177.300 0.089 0.000 1.148 367 P CA 2.324 65.553 63.100 0.214 0.000 0.822 367 P CB -0.142 31.658 31.700 0.166 0.000 0.784 368 S N -1.162 114.575 115.700 0.063 0.000 2.595 368 S HA -0.070 4.401 4.470 0.003 0.000 0.235 368 S C 1.793 176.439 174.600 0.077 0.000 0.974 368 S CA 0.208 58.483 58.200 0.126 0.000 0.942 368 S CB -1.490 61.812 63.200 0.171 0.000 0.766 368 S HN 0.128 nan 8.310 nan 0.000 0.536 369 I N 0.973 121.560 120.570 0.027 0.000 2.567 369 I HA -0.103 4.069 4.170 0.003 0.000 0.257 369 I C 2.246 178.339 176.117 -0.041 0.000 1.184 369 I CA 0.639 61.949 61.300 0.016 0.000 1.451 369 I CB -0.126 37.893 38.000 0.031 0.000 1.089 369 I HN 0.286 nan 8.210 nan 0.000 0.441 370 V N 1.429 121.266 119.914 -0.128 0.000 2.392 370 V HA -0.335 3.787 4.120 0.003 0.000 0.249 370 V C 2.359 178.290 176.094 -0.273 0.000 1.059 370 V CA 2.233 64.388 62.300 -0.242 0.000 1.051 370 V CB -0.797 30.848 31.823 -0.296 0.000 0.658 370 V HN 0.525 nan 8.190 nan 0.000 0.455 371 H N 0.807 119.872 119.070 -0.008 0.000 2.456 371 H HA -0.103 4.455 4.556 0.003 0.000 0.296 371 H C 2.372 177.712 175.328 0.020 0.000 1.079 371 H CA 1.811 57.868 56.048 0.016 0.000 1.322 371 H CB -0.131 29.656 29.762 0.040 0.000 1.388 371 H HN 0.615 nan 8.280 nan 0.000 0.538 372 R N 0.365 120.905 120.500 0.067 0.000 2.265 372 R HA 0.082 4.424 4.340 0.003 0.000 0.194 372 R C 1.356 177.516 176.300 -0.233 0.000 0.931 372 R CA 0.180 56.311 56.100 0.051 0.000 1.032 372 R CB 0.348 30.702 30.300 0.089 0.000 0.980 372 R HN -0.054 nan 8.270 nan 0.000 0.497 373 K N 0.267 120.471 120.400 -0.326 0.000 2.348 373 K HA 0.191 4.512 4.320 0.003 0.000 0.194 373 K C -0.141 176.077 176.600 -0.637 0.000 1.052 373 K CA 0.301 56.322 56.287 -0.443 0.000 1.004 373 K CB 0.980 33.386 32.500 -0.157 0.000 0.873 373 K HN 0.102 nan 8.250 nan 0.000 0.523 374 C N 2.738 121.706 119.300 -0.553 0.000 2.787 374 C HA 0.464 4.926 4.460 0.003 0.000 0.265 374 C C 0.027 174.950 174.990 -0.111 0.000 1.190 374 C CA -1.305 57.443 59.018 -0.450 0.000 1.616 374 C CB -1.632 25.733 27.740 -0.625 0.000 1.732 374 C HN 0.231 nan 8.230 nan 0.000 0.433 375 F N 0.000 120.055 119.950 0.175 0.000 2.286 375 F HA 0.000 4.529 4.527 0.003 0.000 0.279 375 F CA 0.000 58.123 58.000 0.204 0.000 1.383 375 F CB 0.000 39.090 39.000 0.150 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574