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 3k3b_1_B DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTX XXXDKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX GNINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNKPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 16 G C 0.000 174.894 174.900 -0.010 0.000 0.946 16 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 17 K N 1.342 121.735 120.400 -0.011 0.000 2.504 17 K HA 0.326 4.649 4.320 0.005 0.000 0.199 17 K C 1.494 178.088 176.600 -0.010 0.000 1.028 17 K CA 0.566 56.850 56.287 -0.005 0.000 1.164 17 K CB -0.851 31.645 32.500 -0.007 0.000 0.877 17 K HN 0.336 nan 8.250 nan 0.000 0.508 18 N N 0.621 119.312 118.700 -0.015 0.000 2.080 18 N HA -0.021 4.722 4.740 0.005 0.000 0.189 18 N C 0.528 176.041 175.510 0.005 0.000 1.036 18 N CA 0.869 53.908 53.050 -0.018 0.000 0.846 18 N CB 0.053 38.526 38.487 -0.024 0.000 1.015 18 N HN 0.427 nan 8.380 nan 0.000 0.423 19 I N 2.920 123.499 120.570 0.016 0.000 2.347 19 I HA 0.109 4.282 4.170 0.005 0.000 0.294 19 I C 0.044 176.186 176.117 0.042 0.000 1.090 19 I CA 0.156 61.477 61.300 0.037 0.000 1.314 19 I CB 0.399 38.415 38.000 0.028 0.000 1.423 19 I HN -0.008 nan 8.210 nan 0.000 0.503 20 Q N 5.551 125.385 119.800 0.057 0.000 2.293 20 Q HA 0.509 4.852 4.340 0.005 0.000 0.261 20 Q C -0.717 175.339 176.000 0.094 0.000 0.960 20 Q CA -0.680 55.164 55.803 0.070 0.000 0.882 20 Q CB 3.306 32.081 28.738 0.062 0.000 1.275 20 Q HN 0.403 nan 8.270 nan 0.000 0.445 21 V N 3.208 123.191 119.914 0.115 0.000 2.350 21 V HA 0.361 4.484 4.120 0.005 0.000 0.285 21 V C 0.061 176.216 176.094 0.102 0.000 1.014 21 V CA -0.726 61.645 62.300 0.118 0.000 0.831 21 V CB 1.490 33.415 31.823 0.170 0.000 1.000 21 V HN 0.600 nan 8.190 nan 0.000 0.433 22 V N 4.122 124.064 119.914 0.048 0.000 2.881 22 V HA 0.857 4.980 4.120 0.005 0.000 0.316 22 V C -0.559 175.477 176.094 -0.097 0.000 1.070 22 V CA -0.626 61.694 62.300 0.034 0.000 0.976 22 V CB 2.273 34.243 31.823 0.245 0.000 1.038 22 V HN 0.421 nan 8.190 nan 0.000 0.446 23 V N 3.683 123.528 119.914 -0.115 0.000 2.495 23 V HA 0.605 4.728 4.120 0.005 0.000 0.298 23 V C -0.037 176.157 176.094 0.167 0.000 1.031 23 V CA -0.618 61.613 62.300 -0.116 0.000 0.871 23 V CB 1.624 33.256 31.823 -0.319 0.000 0.988 23 V HN 1.022 nan 8.190 nan 0.000 0.432 24 R N 3.470 124.065 120.500 0.159 0.000 2.337 24 R HA 0.496 4.839 4.340 0.005 0.000 0.319 24 R C -0.806 175.553 176.300 0.099 0.000 0.954 24 R CA -0.324 55.892 56.100 0.195 0.000 0.840 24 R CB 1.069 31.444 30.300 0.124 0.000 1.164 24 R HN 0.796 nan 8.270 nan 0.000 0.472 25 C N 5.819 125.181 119.300 0.103 0.000 2.435 25 C HA 0.442 4.905 4.460 0.005 0.000 0.375 25 C C 0.574 175.591 174.990 0.045 0.000 1.281 25 C CA -0.635 58.416 59.018 0.056 0.000 1.963 25 C CB -0.136 27.642 27.740 0.064 0.000 2.490 25 C HN 0.969 nan 8.230 nan 0.000 0.557 26 R N 5.782 126.279 120.500 -0.005 0.000 2.543 26 R HA 0.726 5.069 4.340 0.005 0.000 0.268 26 R C -2.771 173.515 176.300 -0.023 0.000 1.067 26 R CA -1.102 54.976 56.100 -0.037 0.000 1.142 26 R CB -0.218 30.023 30.300 -0.097 0.000 1.110 26 R HN 0.406 nan 8.270 nan 0.000 0.549 27 P HA 0.051 nan 4.420 nan 0.000 0.274 27 P C -0.751 176.590 177.300 0.069 0.000 1.256 27 P CA -0.384 62.758 63.100 0.069 0.000 0.795 27 P CB 0.265 31.991 31.700 0.044 0.000 1.038 28 F N 0.832 120.762 119.950 -0.034 0.000 2.589 28 F HA 0.060 4.590 4.527 0.006 0.000 0.352 28 F C 1.519 177.289 175.800 -0.049 0.000 1.168 28 F CA 0.951 58.930 58.000 -0.035 0.000 1.353 28 F CB -0.167 38.816 39.000 -0.029 0.000 1.116 28 F HN 0.354 nan 8.300 nan 0.000 0.608 29 N N 1.468 120.215 118.700 0.077 0.000 2.483 29 N HA 0.303 5.046 4.740 0.005 0.000 0.285 29 N C 0.300 175.852 175.510 0.069 0.000 1.210 29 N CA -0.722 52.349 53.050 0.035 0.000 0.931 29 N CB 0.400 38.870 38.487 -0.029 0.000 1.220 29 N HN 0.519 nan 8.380 nan 0.000 0.542 30 L N -0.732 120.511 121.223 0.032 0.000 2.127 30 L HA -0.096 4.247 4.340 0.005 0.000 0.211 30 L C 2.246 179.134 176.870 0.030 0.000 1.089 30 L CA 1.743 56.600 54.840 0.029 0.000 0.757 30 L CB -0.666 41.398 42.059 0.009 0.000 0.899 30 L HN 0.801 nan 8.230 nan 0.000 0.434 31 A N -0.240 122.592 122.820 0.020 0.000 1.970 31 A HA -0.133 4.190 4.320 0.005 0.000 0.216 31 A C 2.182 179.784 177.584 0.031 0.000 1.170 31 A CA 1.062 53.108 52.037 0.014 0.000 0.645 31 A CB -0.235 18.763 19.000 -0.004 0.000 0.816 31 A HN 0.420 nan 8.150 nan 0.000 0.447 32 E N -0.388 119.843 120.200 0.052 0.000 2.106 32 E HA -0.126 4.227 4.350 0.005 0.000 0.192 32 E C 2.273 178.983 176.600 0.182 0.000 0.984 32 E CA 0.717 57.174 56.400 0.095 0.000 0.806 32 E CB -0.110 29.610 29.700 0.033 0.000 0.750 32 E HN 0.362 nan 8.360 nan 0.000 0.458 33 R N 1.005 121.616 120.500 0.184 0.000 2.066 33 R HA -0.104 4.239 4.340 0.005 0.000 0.232 33 R C 2.276 178.589 176.300 0.022 0.000 1.131 33 R CA 1.046 57.196 56.100 0.084 0.000 0.955 33 R CB -0.369 29.955 30.300 0.041 0.000 0.851 33 R HN 0.083 nan 8.270 nan 0.000 0.432 34 K N 0.798 121.212 120.400 0.023 0.000 2.147 34 K HA -0.060 4.263 4.320 0.005 0.000 0.205 34 K C 1.376 177.978 176.600 0.003 0.000 1.049 34 K CA 1.433 57.724 56.287 0.006 0.000 0.936 34 K CB -0.009 32.495 32.500 0.007 0.000 0.722 34 K HN 0.115 nan 8.250 nan 0.000 0.446 35 A N 0.542 123.370 122.820 0.013 0.000 2.359 35 A HA 0.127 4.450 4.320 0.005 0.000 0.240 35 A C 0.251 177.828 177.584 -0.012 0.000 1.306 35 A CA 0.349 52.392 52.037 0.010 0.000 0.898 35 A CB -0.323 18.690 19.000 0.022 0.000 0.956 35 A HN 0.303 nan 8.150 nan 0.000 0.497 36 S N -0.747 114.932 115.700 -0.036 0.000 3.368 36 S HA -0.208 4.265 4.470 0.005 0.000 0.381 36 S C 0.796 175.259 174.600 -0.230 0.000 0.975 36 S CA 0.418 58.550 58.200 -0.113 0.000 1.199 36 S CB -2.102 61.033 63.200 -0.109 0.000 0.902 36 S HN 1.466 nan 8.310 nan 0.000 0.472 37 A N 1.483 124.266 122.820 -0.061 0.000 2.466 37 A HA 0.378 4.701 4.320 0.005 0.000 0.238 37 A C 0.408 177.975 177.584 -0.028 0.000 1.074 37 A CA 0.085 52.130 52.037 0.013 0.000 0.774 37 A CB 0.189 19.295 19.000 0.178 0.000 1.015 37 A HN 0.608 nan 8.150 nan 0.000 0.498 38 H N 1.152 120.350 119.070 0.213 0.000 2.488 38 H HA 0.251 4.809 4.556 0.005 0.000 0.322 38 H C -0.039 175.466 175.328 0.295 0.000 1.078 38 H CA -0.226 55.941 56.048 0.198 0.000 1.260 38 H CB 1.497 31.323 29.762 0.106 0.000 1.425 38 H HN 0.635 nan 8.280 nan 0.000 0.471 39 S N 3.228 119.218 115.700 0.483 0.000 2.466 39 S HA 0.063 4.536 4.470 0.005 0.000 0.286 39 S C 1.232 175.976 174.600 0.239 0.000 1.221 39 S CA -0.506 57.954 58.200 0.432 0.000 1.091 39 S CB -0.686 62.753 63.200 0.397 0.000 0.956 39 S HN 0.629 nan 8.310 nan 0.000 0.501 40 I N 3.083 123.757 120.570 0.174 0.000 4.154 40 I HA 0.466 4.639 4.170 0.005 0.000 0.334 40 I C -0.670 175.507 176.117 0.101 0.000 1.371 40 I CA -0.438 60.934 61.300 0.119 0.000 1.110 40 I CB 0.702 38.761 38.000 0.097 0.000 1.085 40 I HN 0.259 nan 8.210 nan 0.000 0.398 41 V N 1.683 121.662 119.914 0.108 0.000 2.448 41 V HA 0.426 4.550 4.120 0.005 0.000 0.295 41 V C -0.457 175.702 176.094 0.108 0.000 1.025 41 V CA -0.323 62.038 62.300 0.102 0.000 0.859 41 V CB 1.750 33.620 31.823 0.078 0.000 0.988 41 V HN 0.238 nan 8.190 nan 0.000 0.431 42 E N 2.785 123.047 120.200 0.103 0.000 2.165 42 E HA 0.464 4.817 4.350 0.005 0.000 0.266 42 E C -1.404 175.255 176.600 0.099 0.000 0.889 42 E CA -0.455 56.002 56.400 0.094 0.000 0.756 42 E CB 1.723 31.468 29.700 0.076 0.000 1.131 42 E HN 0.692 nan 8.360 nan 0.000 0.411 43 C N 2.860 122.217 119.300 0.094 0.000 2.295 43 C HA 0.329 4.792 4.460 0.005 0.000 0.331 43 C C -0.168 174.864 174.990 0.071 0.000 1.280 43 C CA -0.752 58.321 59.018 0.092 0.000 1.746 43 C CB 0.261 28.058 27.740 0.095 0.000 2.328 43 C HN 0.635 nan 8.230 nan 0.000 0.521 44 D N 4.043 124.481 120.400 0.063 0.000 2.462 44 D HA 0.265 4.908 4.640 0.005 0.000 0.249 44 D C -1.800 174.512 176.300 0.021 0.000 1.117 44 D CA -1.480 52.544 54.000 0.041 0.000 0.900 44 D CB 1.517 42.339 40.800 0.037 0.000 1.039 44 D HN 0.205 nan 8.370 nan 0.000 0.516 45 P HA -0.106 nan 4.420 nan 0.000 0.218 45 P C 1.628 178.910 177.300 -0.030 0.000 1.149 45 P CA 0.430 63.507 63.100 -0.039 0.000 0.817 45 P CB 0.611 32.294 31.700 -0.029 0.000 0.785 46 V N 0.080 119.990 119.914 -0.006 0.000 2.307 46 V HA -0.174 3.950 4.120 0.005 0.000 0.245 46 V C 2.159 178.250 176.094 -0.004 0.000 1.045 46 V CA 1.801 64.099 62.300 -0.003 0.000 1.024 46 V CB -0.964 30.862 31.823 0.005 0.000 0.651 46 V HN 0.091 nan 8.190 nan 0.000 0.449 47 R N -0.137 120.363 120.500 0.001 0.000 2.300 47 R HA 0.148 4.492 4.340 0.005 0.000 0.199 47 R C 0.344 176.646 176.300 0.004 0.000 0.920 47 R CA -0.072 56.028 56.100 0.001 0.000 1.046 47 R CB -0.016 30.285 30.300 0.002 0.000 0.984 47 R HN 0.439 nan 8.270 nan 0.000 0.493 48 K N 1.221 121.625 120.400 0.007 0.000 3.150 48 K HA -0.206 4.117 4.320 0.005 0.000 0.267 48 K C -0.995 175.648 176.600 0.073 0.000 1.028 48 K CA 0.800 57.103 56.287 0.027 0.000 0.753 48 K CB -1.401 31.111 32.500 0.020 0.000 1.288 48 K HN 0.345 nan 8.250 nan 0.000 0.473 49 E N 0.337 120.581 120.200 0.074 0.000 2.222 49 E HA 0.475 4.829 4.350 0.005 0.000 0.267 49 E C -1.210 175.480 176.600 0.152 0.000 0.884 49 E CA -0.955 55.503 56.400 0.097 0.000 0.764 49 E CB 2.739 32.460 29.700 0.035 0.000 1.169 49 E HN 0.110 nan 8.360 nan 0.000 0.413 50 V N 2.654 122.713 119.914 0.243 0.000 2.448 50 V HA 0.631 4.754 4.120 0.005 0.000 0.295 50 V C -0.999 175.240 176.094 0.241 0.000 1.025 50 V CA -0.233 62.220 62.300 0.254 0.000 0.859 50 V CB 1.373 33.392 31.823 0.326 0.000 0.988 50 V HN 0.741 nan 8.190 nan 0.000 0.431 51 S N 5.794 121.586 115.700 0.154 0.000 2.503 51 S HA 0.881 5.355 4.470 0.005 0.000 0.301 51 S C -0.878 173.789 174.600 0.113 0.000 1.087 51 S CA -0.750 57.509 58.200 0.099 0.000 1.042 51 S CB 1.773 64.996 63.200 0.039 0.000 1.043 51 S HN 0.945 nan 8.310 nan 0.000 0.489 52 V N 2.558 122.530 119.914 0.098 0.000 2.540 52 V HA 0.508 4.632 4.120 0.005 0.000 0.302 52 V C -0.029 176.098 176.094 0.056 0.000 1.035 52 V CA -1.024 61.337 62.300 0.102 0.000 0.873 52 V CB 1.584 33.501 31.823 0.155 0.000 0.992 52 V HN 0.876 nan 8.190 nan 0.000 0.428 53 R N 2.690 123.222 120.500 0.053 0.000 2.296 53 R HA 0.408 4.751 4.340 0.005 0.000 0.323 53 R C -0.030 176.286 176.300 0.027 0.000 1.067 53 R CA -0.112 56.007 56.100 0.033 0.000 0.946 53 R CB 0.511 30.832 30.300 0.035 0.000 0.991 53 R HN 0.710 nan 8.270 nan 0.000 0.448 60 K N 0.451 120.844 120.400 -0.011 0.000 2.664 60 K HA 0.072 4.396 4.320 0.005 0.000 0.193 60 K C 1.032 177.626 176.600 -0.011 0.000 1.028 60 K CA 0.865 57.145 56.287 -0.011 0.000 1.005 60 K CB -0.594 31.898 32.500 -0.013 0.000 0.815 60 K HN 0.607 nan 8.250 nan 0.000 0.496 61 S N 0.093 115.787 115.700 -0.010 0.000 3.462 61 S HA -0.171 4.302 4.470 0.005 0.000 0.370 61 S C 0.187 174.781 174.600 -0.010 0.000 1.028 61 S CA 0.591 58.787 58.200 -0.007 0.000 1.119 61 S CB -2.521 60.677 63.200 -0.003 0.000 0.906 61 S HN 0.860 nan 8.310 nan 0.000 0.471 62 S N 1.731 117.423 115.700 -0.013 0.000 2.953 62 S HA -0.028 4.445 4.470 0.005 0.000 0.348 62 S C 0.411 174.999 174.600 -0.021 0.000 1.215 62 S CA 0.449 58.637 58.200 -0.020 0.000 1.019 62 S CB 0.091 63.280 63.200 -0.019 0.000 0.726 62 S HN 0.458 nan 8.310 nan 0.000 0.503 63 R N 2.392 122.871 120.500 -0.035 0.000 2.439 63 R HA 0.396 4.739 4.340 0.005 0.000 0.310 63 R C -0.074 176.173 176.300 -0.089 0.000 0.955 63 R CA -0.598 55.477 56.100 -0.042 0.000 0.853 63 R CB 1.373 31.652 30.300 -0.034 0.000 1.171 63 R HN 0.575 nan 8.270 nan 0.000 0.449 64 K N 1.610 121.945 120.400 -0.108 0.000 2.276 64 K HA 0.352 4.675 4.320 0.005 0.000 0.285 64 K C -0.231 176.172 176.600 -0.329 0.000 1.062 64 K CA -0.366 55.768 56.287 -0.255 0.000 0.918 64 K CB 0.699 33.047 32.500 -0.253 0.000 1.055 64 K HN 0.536 nan 8.250 nan 0.000 0.477 65 T N 2.469 116.768 114.554 -0.425 0.000 2.779 65 T HA 0.554 4.907 4.350 0.005 0.000 0.280 65 T C -0.944 173.444 174.700 -0.520 0.000 0.987 65 T CA -0.241 61.665 62.100 -0.324 0.000 0.966 65 T CB 0.045 68.808 68.868 -0.175 0.000 0.933 65 T HN 0.457 nan 8.240 nan 0.000 0.442 66 Y N 0.915 121.120 120.300 -0.158 0.000 2.409 66 Y HA 0.544 5.097 4.550 0.005 0.000 0.339 66 Y C 0.915 176.556 175.900 -0.432 0.000 1.033 66 Y CA -1.015 56.870 58.100 -0.359 0.000 1.094 66 Y CB 1.676 39.932 38.460 -0.341 0.000 1.210 66 Y HN 0.493 nan 8.280 nan 0.000 0.456 67 T N 3.629 117.940 114.554 -0.405 0.000 2.859 67 T HA 0.666 5.019 4.350 0.005 0.000 0.281 67 T C -0.906 173.401 174.700 -0.654 0.000 1.005 67 T CA -0.586 61.310 62.100 -0.340 0.000 1.025 67 T CB 0.635 69.413 68.868 -0.151 0.000 0.977 67 T HN 0.373 nan 8.240 nan 0.000 0.458 68 F N -0.269 119.721 119.950 0.067 0.000 2.706 68 F HA 0.386 4.916 4.527 0.005 0.000 0.328 68 F C 1.145 176.949 175.800 0.007 0.000 1.123 68 F CA -1.132 56.895 58.000 0.045 0.000 0.978 68 F CB 1.173 40.199 39.000 0.042 0.000 1.404 68 F HN 0.410 nan 8.300 nan 0.000 0.497 69 D N 0.160 120.694 120.400 0.222 0.000 2.149 69 D HA 0.042 4.685 4.640 0.005 0.000 0.201 69 D C 0.147 176.467 176.300 0.034 0.000 0.972 69 D CA 1.764 55.822 54.000 0.097 0.000 0.835 69 D CB 0.318 41.170 40.800 0.086 0.000 0.966 69 D HN 0.253 nan 8.370 nan 0.000 0.476 70 M N -0.189 119.415 119.600 0.006 0.000 2.484 70 M HA 0.328 4.811 4.480 0.005 0.000 0.289 70 M C -1.594 174.542 176.300 -0.274 0.000 1.206 70 M CA -0.619 54.556 55.300 -0.209 0.000 0.892 70 M CB 3.970 36.367 32.600 -0.338 0.000 1.712 70 M HN -0.434 nan 8.290 nan 0.000 0.462 71 V N 2.612 122.272 119.914 -0.423 0.000 2.524 71 V HA 0.513 4.637 4.120 0.005 0.000 0.297 71 V C -1.476 174.373 176.094 -0.408 0.000 1.035 71 V CA -0.580 61.554 62.300 -0.276 0.000 0.867 71 V CB 1.684 33.505 31.823 -0.004 0.000 1.004 71 V HN 0.611 nan 8.190 nan 0.000 0.426 72 F N 2.747 122.728 119.950 0.052 0.000 2.411 72 F HA 0.725 5.255 4.527 0.005 0.000 0.352 72 F C 1.152 176.984 175.800 0.053 0.000 1.123 72 F CA -0.432 57.600 58.000 0.053 0.000 1.044 72 F CB 1.421 40.451 39.000 0.050 0.000 1.135 72 F HN 0.588 nan 8.300 nan 0.000 0.461 73 G N 0.982 109.907 108.800 0.208 0.000 2.583 73 G HA2 0.350 4.313 3.960 0.005 0.000 0.275 73 G HA3 0.350 4.313 3.960 0.005 0.000 0.275 73 G C 0.934 175.924 174.900 0.150 0.000 1.342 73 G CA -0.108 45.082 45.100 0.151 0.000 1.030 73 G HN 0.835 nan 8.290 nan 0.000 0.520 74 A N -0.707 122.183 122.820 0.116 0.000 2.015 74 A HA 0.010 4.333 4.320 0.005 0.000 0.219 74 A C 2.567 180.205 177.584 0.090 0.000 1.163 74 A CA 2.262 54.356 52.037 0.095 0.000 0.646 74 A CB -0.637 18.422 19.000 0.097 0.000 0.806 74 A HN 1.206 nan 8.150 nan 0.000 0.448 75 S N -0.628 115.130 115.700 0.097 0.000 2.515 75 S HA -0.010 4.463 4.470 0.005 0.000 0.231 75 S C 0.761 175.419 174.600 0.098 0.000 0.987 75 S CA 0.765 59.017 58.200 0.087 0.000 0.936 75 S CB -0.962 62.285 63.200 0.079 0.000 0.766 75 S HN 0.360 nan 8.310 nan 0.000 0.528 76 T N 3.642 118.271 114.554 0.125 0.000 2.867 76 T HA 0.171 4.524 4.350 0.005 0.000 0.297 76 T C 0.177 174.927 174.700 0.083 0.000 0.989 76 T CA 0.223 62.398 62.100 0.125 0.000 1.159 76 T CB 0.452 69.427 68.868 0.178 0.000 0.928 76 T HN 0.408 nan 8.240 nan 0.000 0.538 77 K N 2.402 122.838 120.400 0.061 0.000 2.148 77 K HA 0.247 4.570 4.320 0.005 0.000 0.239 77 K C 1.547 178.148 176.600 0.001 0.000 1.018 77 K CA -1.019 55.299 56.287 0.051 0.000 0.923 77 K CB 0.591 33.111 32.500 0.033 0.000 1.117 77 K HN 0.426 nan 8.250 nan 0.000 0.477 78 Q N 0.739 120.527 119.800 -0.021 0.000 2.061 78 Q HA -0.195 4.148 4.340 0.005 0.000 0.204 78 Q C 1.970 177.934 176.000 -0.061 0.000 0.984 78 Q CA 1.646 57.392 55.803 -0.095 0.000 0.846 78 Q CB -0.274 28.355 28.738 -0.182 0.000 0.902 78 Q HN 0.656 nan 8.270 nan 0.000 0.421 79 I N 1.234 121.778 120.570 -0.044 0.000 2.361 79 I HA -0.272 3.901 4.170 0.005 0.000 0.251 79 I C 1.151 177.301 176.117 0.055 0.000 1.133 79 I CA 1.283 62.583 61.300 -0.001 0.000 1.413 79 I CB 0.020 38.004 38.000 -0.027 0.000 1.073 79 I HN 0.087 nan 8.210 nan 0.000 0.424 80 D N 0.136 120.549 120.400 0.023 0.000 2.144 80 D HA -0.131 4.512 4.640 0.005 0.000 0.200 80 D C 2.334 178.618 176.300 -0.026 0.000 0.978 80 D CA 1.164 55.189 54.000 0.042 0.000 0.833 80 D CB -0.207 40.635 40.800 0.070 0.000 0.961 80 D HN 0.275 nan 8.370 nan 0.000 0.470 81 V N 0.706 120.513 119.914 -0.178 0.000 2.343 81 V HA -0.264 3.859 4.120 0.005 0.000 0.247 81 V C 2.236 178.262 176.094 -0.115 0.000 1.051 81 V CA 1.324 63.408 62.300 -0.359 0.000 1.036 81 V CB -0.695 30.905 31.823 -0.373 0.000 0.654 81 V HN 0.166 nan 8.190 nan 0.000 0.451 82 Y N 1.167 121.398 120.300 -0.115 0.000 2.181 82 Y HA -0.230 4.323 4.550 0.005 0.000 0.288 82 Y C 2.732 178.622 175.900 -0.016 0.000 1.146 82 Y CA 1.846 59.911 58.100 -0.058 0.000 1.164 82 Y CB -0.096 38.335 38.460 -0.049 0.000 0.982 82 Y HN 0.087 nan 8.280 nan 0.000 0.515 83 R N -0.746 119.816 120.500 0.104 0.000 2.073 83 R HA -0.094 4.249 4.340 0.005 0.000 0.229 83 R C 2.408 178.716 176.300 0.013 0.000 1.120 83 R CA 1.530 57.669 56.100 0.064 0.000 0.967 83 R CB -0.304 30.067 30.300 0.119 0.000 0.862 83 R HN 0.230 nan 8.270 nan 0.000 0.436 84 S N -0.074 115.668 115.700 0.069 0.000 2.357 84 S HA -0.048 4.425 4.470 0.005 0.000 0.221 84 S C 2.018 176.674 174.600 0.093 0.000 1.031 84 S CA 1.061 59.346 58.200 0.141 0.000 0.982 84 S CB 0.094 63.518 63.200 0.373 0.000 0.853 84 S HN 0.053 nan 8.310 nan 0.000 0.458 85 V N 0.857 120.795 119.914 0.039 0.000 2.581 85 V HA 0.059 4.182 4.120 0.005 0.000 0.240 85 V C 2.177 178.202 176.094 -0.114 0.000 1.054 85 V CA 0.782 63.086 62.300 0.007 0.000 1.076 85 V CB -0.428 31.409 31.823 0.023 0.000 0.748 85 V HN 0.302 nan 8.190 nan 0.000 0.474 86 V N -1.243 118.505 119.914 -0.276 0.000 2.379 86 V HA -0.168 3.956 4.120 0.005 0.000 0.243 86 V C 2.544 178.367 176.094 -0.452 0.000 1.035 86 V CA 1.536 63.579 62.300 -0.428 0.000 1.035 86 V CB -0.711 30.685 31.823 -0.712 0.000 0.673 86 V HN 0.567 nan 8.190 nan 0.000 0.457 87 C N 0.716 119.684 119.300 -0.554 0.000 2.363 87 C HA -0.155 4.308 4.460 0.005 0.000 0.274 87 C C 0.673 175.577 174.990 -0.143 0.000 1.183 87 C CA 2.204 61.044 59.018 -0.296 0.000 1.771 87 C CB -1.956 25.692 27.740 -0.153 0.000 2.059 87 C HN 0.478 nan 8.230 nan 0.000 0.455 88 P HA -0.037 nan 4.420 nan 0.000 0.217 88 P C 1.414 178.678 177.300 -0.061 0.000 1.150 88 P CA 1.393 64.456 63.100 -0.062 0.000 0.832 88 P CB -0.195 31.478 31.700 -0.044 0.000 0.787 89 I N -1.453 119.068 120.570 -0.080 0.000 2.353 89 I HA -0.177 3.996 4.170 0.005 0.000 0.248 89 I C 2.140 178.227 176.117 -0.049 0.000 1.119 89 I CA 0.849 62.111 61.300 -0.063 0.000 1.417 89 I CB -0.493 37.466 38.000 -0.069 0.000 1.078 89 I HN -0.092 nan 8.210 nan 0.000 0.421 90 L N 0.673 121.853 121.223 -0.071 0.000 2.141 90 L HA -0.193 4.150 4.340 0.005 0.000 0.209 90 L C 1.837 178.694 176.870 -0.022 0.000 1.094 90 L CA 1.902 56.719 54.840 -0.039 0.000 0.763 90 L CB -0.723 41.318 42.059 -0.030 0.000 0.908 90 L HN 0.163 nan 8.230 nan 0.000 0.437 91 D N -0.471 119.915 120.400 -0.024 0.000 2.117 91 D HA -0.163 4.480 4.640 0.005 0.000 0.197 91 D C 2.069 178.384 176.300 0.026 0.000 0.987 91 D CA 1.017 55.013 54.000 -0.006 0.000 0.829 91 D CB 0.033 40.828 40.800 -0.009 0.000 0.961 91 D HN 0.407 nan 8.370 nan 0.000 0.460 92 E N 0.500 120.718 120.200 0.031 0.000 2.051 92 E HA -0.103 4.250 4.350 0.005 0.000 0.192 92 E C 2.444 179.145 176.600 0.168 0.000 0.991 92 E CA 0.419 56.876 56.400 0.095 0.000 0.799 92 E CB -0.266 29.439 29.700 0.007 0.000 0.748 92 E HN 0.119 nan 8.360 nan 0.000 0.449 93 V N 1.773 121.733 119.914 0.076 0.000 2.282 93 V HA -0.268 3.855 4.120 0.005 0.000 0.249 93 V C 2.439 178.535 176.094 0.004 0.000 1.057 93 V CA 1.645 63.972 62.300 0.045 0.000 1.032 93 V CB -0.450 31.377 31.823 0.006 0.000 0.645 93 V HN 0.229 nan 8.190 nan 0.000 0.447 94 I N -0.999 119.565 120.570 -0.010 0.000 2.493 94 I HA -0.232 3.942 4.170 0.005 0.000 0.254 94 I C 2.180 178.271 176.117 -0.044 0.000 1.160 94 I CA 1.412 62.684 61.300 -0.048 0.000 1.445 94 I CB -0.174 37.787 38.000 -0.064 0.000 1.086 94 I HN 0.285 nan 8.210 nan 0.000 0.433 95 M N 0.060 119.664 119.600 0.006 0.000 2.659 95 M HA 0.104 4.587 4.480 0.005 0.000 0.243 95 M C 1.002 177.174 176.300 -0.214 0.000 1.111 95 M CA 0.596 55.887 55.300 -0.014 0.000 1.070 95 M CB 0.143 32.834 32.600 0.152 0.000 1.525 95 M HN 0.384 nan 8.290 nan 0.000 0.517 96 G N 0.319 108.994 108.800 -0.208 0.000 2.270 96 G HA2 -0.238 3.725 3.960 0.005 0.000 0.224 96 G HA3 -0.238 3.725 3.960 0.005 0.000 0.224 96 G C -0.791 173.829 174.900 -0.466 0.000 1.079 96 G CA -0.594 44.314 45.100 -0.320 0.000 0.807 96 G HN 0.407 nan 8.290 nan 0.000 0.492 97 Y N -0.294 119.975 120.300 -0.052 0.000 2.562 97 Y HA 0.549 5.102 4.550 0.005 0.000 0.343 97 Y C 0.583 176.453 175.900 -0.050 0.000 1.025 97 Y CA -1.312 56.760 58.100 -0.046 0.000 1.082 97 Y CB 1.371 39.809 38.460 -0.036 0.000 1.264 97 Y HN 0.122 nan 8.280 nan 0.000 0.478 98 N N 1.353 120.143 118.700 0.151 0.000 2.426 98 N HA 0.421 5.165 4.740 0.005 0.000 0.257 98 N C -1.551 173.983 175.510 0.040 0.000 1.002 98 N CA 0.007 53.090 53.050 0.055 0.000 0.942 98 N CB 0.740 39.244 38.487 0.027 0.000 1.112 98 N HN 0.447 nan 8.380 nan 0.000 0.499 99 C N 1.180 120.486 119.300 0.009 0.000 2.707 99 C HA 0.587 5.051 4.460 0.005 0.000 0.313 99 C C 0.263 175.217 174.990 -0.061 0.000 1.209 99 C CA -0.544 58.463 59.018 -0.018 0.000 1.635 99 C CB 1.871 29.602 27.740 -0.016 0.000 2.206 99 C HN 0.537 nan 8.230 nan 0.000 0.485 100 T N 2.214 116.707 114.554 -0.102 0.000 2.876 100 T HA 0.690 5.043 4.350 0.005 0.000 0.289 100 T C -0.879 173.661 174.700 -0.266 0.000 1.014 100 T CA -0.209 61.747 62.100 -0.240 0.000 0.986 100 T CB 0.947 69.598 68.868 -0.361 0.000 1.021 100 T HN 0.470 nan 8.240 nan 0.000 0.458 101 I N 2.766 123.139 120.570 -0.328 0.000 2.466 101 I HA 0.487 4.660 4.170 0.005 0.000 0.289 101 I C -1.116 174.815 176.117 -0.310 0.000 1.026 101 I CA -0.783 60.385 61.300 -0.219 0.000 1.078 101 I CB 1.481 39.429 38.000 -0.086 0.000 1.249 101 I HN 0.475 nan 8.210 nan 0.000 0.429 102 F N 3.931 123.915 119.950 0.057 0.000 2.432 102 F HA 0.732 5.263 4.527 0.006 0.000 0.329 102 F C 0.506 176.354 175.800 0.080 0.000 1.076 102 F CA -0.683 57.361 58.000 0.074 0.000 1.018 102 F CB 1.738 40.790 39.000 0.086 0.000 1.201 102 F HN 0.391 nan 8.300 nan 0.000 0.489 103 A N 2.790 125.790 122.820 0.299 0.000 2.304 103 A HA 0.632 4.955 4.320 0.005 0.000 0.314 103 A C -2.014 175.709 177.584 0.231 0.000 1.187 103 A CA -0.529 51.632 52.037 0.207 0.000 0.810 103 A CB 0.354 19.429 19.000 0.126 0.000 1.183 103 A HN 0.719 nan 8.150 nan 0.000 0.487 104 Y N 1.782 122.110 120.300 0.048 0.000 2.442 104 Y HA 0.658 5.211 4.550 0.005 0.000 0.344 104 Y C 0.194 176.052 175.900 -0.069 0.000 0.976 104 Y CA 0.399 58.477 58.100 -0.037 0.000 1.040 104 Y CB 1.972 40.371 38.460 -0.101 0.000 1.228 104 Y HN 1.394 nan 8.280 nan 0.000 0.451 105 G N 4.236 112.604 108.800 -0.720 0.000 2.336 105 G HA2 0.092 4.056 3.960 0.005 0.000 0.300 105 G HA3 0.092 4.056 3.960 0.005 0.000 0.300 105 G C -1.881 172.774 174.900 -0.408 0.000 1.375 105 G CA -1.100 43.704 45.100 -0.492 0.000 0.885 105 G HN 0.797 nan 8.290 nan 0.000 0.599 106 Q N -0.010 119.637 119.800 -0.256 0.000 2.386 106 Q HA 0.325 4.668 4.340 0.005 0.000 0.282 106 Q C 0.306 176.227 176.000 -0.131 0.000 1.050 106 Q CA 0.455 56.153 55.803 -0.175 0.000 0.918 106 Q CB 0.225 28.894 28.738 -0.116 0.000 1.266 106 Q HN 0.526 nan 8.270 nan 0.000 0.423 107 T N 2.860 117.352 114.554 -0.103 0.000 2.905 107 T HA 0.240 4.593 4.350 0.005 0.000 0.299 107 T C 0.912 175.573 174.700 -0.065 0.000 1.024 107 T CA 0.995 63.053 62.100 -0.071 0.000 1.151 107 T CB 0.118 68.954 68.868 -0.053 0.000 0.987 107 T HN 0.940 nan 8.240 nan 0.000 0.535 108 G N 2.616 111.383 108.800 -0.055 0.000 2.176 108 G HA2 -0.312 3.652 3.960 0.005 0.000 0.232 108 G HA3 -0.312 3.652 3.960 0.005 0.000 0.232 108 G C 0.934 175.792 174.900 -0.070 0.000 0.986 108 G CA 0.553 45.618 45.100 -0.059 0.000 0.643 108 G HN 0.961 nan 8.290 nan 0.000 0.522 109 T N -1.927 112.588 114.554 -0.065 0.000 3.065 109 T HA 0.459 4.812 4.350 0.005 0.000 0.252 109 T C 2.013 176.691 174.700 -0.035 0.000 1.099 109 T CA 1.488 63.549 62.100 -0.064 0.000 1.063 109 T CB 0.549 69.378 68.868 -0.065 0.000 0.948 109 T HN 2.182 nan 8.240 nan 0.000 0.506 110 G N 1.516 110.313 108.800 -0.005 0.000 2.181 110 G HA2 -0.187 3.776 3.960 0.005 0.000 0.152 110 G HA3 -0.187 3.776 3.960 0.005 0.000 0.152 110 G C 0.600 175.568 174.900 0.114 0.000 1.026 110 G CA 0.104 45.249 45.100 0.076 0.000 0.699 110 G HN 0.464 nan 8.290 nan 0.000 0.497 111 K N -0.496 119.940 120.400 0.059 0.000 2.032 111 K HA -0.084 4.240 4.320 0.005 0.000 0.209 111 K C 2.519 179.163 176.600 0.073 0.000 1.048 111 K CA 1.946 58.269 56.287 0.060 0.000 0.927 111 K CB -0.229 32.290 32.500 0.032 0.000 0.712 111 K HN 0.313 nan 8.250 nan 0.000 0.441 112 T N 0.881 115.480 114.554 0.075 0.000 2.857 112 T HA -0.100 4.254 4.350 0.005 0.000 0.266 112 T C 1.430 176.177 174.700 0.079 0.000 1.048 112 T CA 0.805 62.943 62.100 0.063 0.000 1.139 112 T CB -0.265 68.636 68.868 0.056 0.000 0.874 112 T HN 0.167 nan 8.240 nan 0.000 0.455 113 F N 2.120 122.059 119.950 -0.019 0.000 2.126 113 F HA -0.161 4.369 4.527 0.005 0.000 0.299 113 F C 2.384 178.169 175.800 -0.026 0.000 1.096 113 F CA 1.335 59.322 58.000 -0.021 0.000 1.255 113 F CB -0.637 38.351 39.000 -0.021 0.000 0.997 113 F HN 0.065 nan 8.300 nan 0.000 0.479 114 T N 0.427 115.009 114.554 0.047 0.000 2.770 114 T HA -0.127 4.226 4.350 0.005 0.000 0.263 114 T C 2.023 176.671 174.700 -0.087 0.000 1.039 114 T CA 1.398 63.471 62.100 -0.046 0.000 1.142 114 T CB -0.118 68.768 68.868 0.030 0.000 0.868 114 T HN 0.123 nan 8.240 nan 0.000 0.435 115 M N 0.838 120.411 119.600 -0.045 0.000 2.288 115 M HA 0.116 4.599 4.480 0.005 0.000 0.266 115 M C 1.870 178.104 176.300 -0.109 0.000 1.072 115 M CA 1.388 56.657 55.300 -0.053 0.000 1.132 115 M CB -0.581 32.014 32.600 -0.008 0.000 1.386 115 M HN 0.360 nan 8.290 nan 0.000 0.432 116 E N -0.988 119.140 120.200 -0.119 0.000 2.288 116 E HA 0.336 4.690 4.350 0.005 0.000 0.200 116 E C 0.934 177.431 176.600 -0.172 0.000 0.880 116 E CA 0.411 56.722 56.400 -0.147 0.000 0.971 116 E CB 0.487 30.123 29.700 -0.106 0.000 0.954 116 E HN 0.431 nan 8.360 nan 0.000 0.489 117 G N 1.548 110.206 108.800 -0.236 0.000 2.760 117 G HA2 -0.223 3.741 3.960 0.005 0.000 0.246 117 G HA3 -0.223 3.741 3.960 0.005 0.000 0.246 117 G C -0.664 174.132 174.900 -0.174 0.000 1.359 117 G CA -0.196 44.680 45.100 -0.372 0.000 0.861 117 G HN 0.181 nan 8.290 nan 0.000 0.541 118 E N -0.696 119.425 120.200 -0.133 0.000 2.450 118 E HA 0.662 5.016 4.350 0.005 0.000 0.272 118 E C -0.235 176.394 176.600 0.048 0.000 0.967 118 E CA -1.191 55.225 56.400 0.026 0.000 0.818 118 E CB 1.262 31.047 29.700 0.142 0.000 1.401 118 E HN 0.465 nan 8.360 nan 0.000 0.450 119 R N 0.427 120.983 120.500 0.094 0.000 2.540 119 R HA 0.469 4.812 4.340 0.005 0.000 0.287 119 R C -0.453 175.913 176.300 0.110 0.000 0.980 119 R CA -0.585 55.582 56.100 0.111 0.000 0.966 119 R CB 1.541 31.923 30.300 0.138 0.000 1.106 119 R HN 0.410 nan 8.270 nan 0.000 0.480 120 S N 3.266 119.044 115.700 0.130 0.000 2.585 120 S HA 0.201 4.674 4.470 0.005 0.000 0.273 120 S C -1.977 172.698 174.600 0.125 0.000 1.339 120 S CA -0.833 57.460 58.200 0.156 0.000 1.028 120 S CB 0.345 63.717 63.200 0.286 0.000 0.906 120 S HN 0.366 nan 8.310 nan 0.000 0.528 121 P HA -0.046 nan 4.420 nan 0.000 0.269 121 P C 0.416 177.748 177.300 0.054 0.000 1.200 121 P CA 0.143 63.284 63.100 0.069 0.000 0.779 121 P CB 0.156 31.891 31.700 0.058 0.000 0.841 122 N N 0.810 119.529 118.700 0.032 0.000 1.352 122 N HA -0.260 4.483 4.740 0.005 0.000 0.096 122 N C -0.331 175.191 175.510 0.021 0.000 0.792 122 N CA 1.067 54.125 53.050 0.015 0.000 0.831 122 N CB -0.968 37.514 38.487 -0.008 0.000 0.865 122 N HN 0.607 nan 8.380 nan 0.000 0.716 123 E N 0.815 121.012 120.200 -0.006 0.000 3.374 123 E HA 0.213 4.566 4.350 0.005 0.000 0.223 123 E C -0.127 176.430 176.600 -0.072 0.000 1.210 123 E CA -0.226 56.167 56.400 -0.011 0.000 0.987 123 E CB 0.371 30.064 29.700 -0.012 0.000 1.322 123 E HN 0.598 nan 8.360 nan 0.000 0.404 124 E N 0.372 120.488 120.200 -0.141 0.000 2.447 124 E HA 0.013 4.366 4.350 0.005 0.000 0.195 124 E C -0.396 175.896 176.600 -0.514 0.000 1.028 124 E CA 0.213 56.407 56.400 -0.343 0.000 0.876 124 E CB 0.101 29.520 29.700 -0.469 0.000 0.885 124 E HN 0.290 nan 8.360 nan 0.000 0.500 125 Y N 1.696 121.967 120.300 -0.050 0.000 2.409 125 Y HA 0.266 4.819 4.550 0.005 0.000 0.343 125 Y C 0.598 176.441 175.900 -0.096 0.000 0.973 125 Y CA -1.267 56.787 58.100 -0.077 0.000 1.064 125 Y CB 1.729 40.145 38.460 -0.073 0.000 1.207 125 Y HN -0.082 nan 8.280 nan 0.000 0.452 126 T N -0.702 113.858 114.554 0.009 0.000 2.802 126 T HA -0.070 4.283 4.350 0.005 0.000 0.305 126 T C 1.230 175.860 174.700 -0.117 0.000 1.053 126 T CA -0.520 61.523 62.100 -0.095 0.000 1.058 126 T CB 0.540 69.290 68.868 -0.196 0.000 0.988 126 T HN 0.945 nan 8.240 nan 0.000 0.539 127 W N 1.164 122.338 121.300 -0.210 0.000 2.392 127 W HA -0.093 4.570 4.660 0.006 0.000 0.279 127 W C 1.017 177.438 176.519 -0.163 0.000 1.225 127 W CA 1.134 58.365 57.345 -0.190 0.000 1.233 127 W CB -0.819 28.466 29.460 -0.291 0.000 1.122 127 W HN 0.803 nan 8.180 nan 0.000 0.561 128 E N 0.593 120.115 120.200 -1.129 0.000 2.208 128 E HA -0.148 4.205 4.350 0.005 0.000 0.193 128 E C 1.822 177.986 176.600 -0.727 0.000 0.988 128 E CA 1.263 56.857 56.400 -1.344 0.000 0.828 128 E CB -0.070 28.693 29.700 -1.562 0.000 0.763 128 E HN 0.195 nan 8.360 nan 0.000 0.478 129 E N 0.623 120.562 120.200 -0.436 0.000 2.476 129 E HA 0.010 4.363 4.350 0.005 0.000 0.199 129 E C -0.102 176.314 176.600 -0.307 0.000 1.021 129 E CA 0.062 56.301 56.400 -0.268 0.000 0.907 129 E CB 0.172 29.816 29.700 -0.094 0.000 0.974 129 E HN 0.107 nan 8.360 nan 0.000 0.489 130 D N 3.197 123.434 120.400 -0.271 0.000 2.412 130 D HA -0.024 4.620 4.640 0.005 0.000 0.257 130 D C -1.304 174.748 176.300 -0.413 0.000 1.217 130 D CA -1.393 52.386 54.000 -0.369 0.000 0.897 130 D CB 1.314 42.057 40.800 -0.095 0.000 1.132 130 D HN -0.071 nan 8.370 nan 0.000 0.493 131 P HA -0.117 nan 4.420 nan 0.000 0.221 131 P C 1.474 178.640 177.300 -0.223 0.000 1.145 131 P CA 0.651 63.536 63.100 -0.358 0.000 0.795 131 P CB 0.376 31.858 31.700 -0.363 0.000 0.775 132 L N -1.318 119.789 121.223 -0.195 0.000 2.558 132 L HA 0.174 4.518 4.340 0.005 0.000 0.225 132 L C 1.355 178.076 176.870 -0.248 0.000 1.128 132 L CA -0.388 54.363 54.840 -0.149 0.000 0.868 132 L CB -0.570 41.479 42.059 -0.015 0.000 1.006 132 L HN -0.135 nan 8.230 nan 0.000 0.454 133 A N 0.426 123.133 122.820 -0.189 0.000 2.520 133 A HA 0.415 4.738 4.320 0.005 0.000 0.235 133 A C 0.795 178.243 177.584 -0.227 0.000 1.065 133 A CA 0.546 52.492 52.037 -0.152 0.000 0.764 133 A CB 0.032 18.986 19.000 -0.075 0.000 1.002 133 A HN 0.273 nan 8.150 nan 0.000 0.502 134 G N -0.141 108.534 108.800 -0.209 0.000 2.583 134 G HA2 0.440 4.403 3.960 0.005 0.000 0.280 134 G HA3 0.440 4.403 3.960 0.005 0.000 0.280 134 G C 0.884 175.721 174.900 -0.104 0.000 1.376 134 G CA -0.326 44.646 45.100 -0.213 0.000 1.043 134 G HN 0.624 nan 8.290 nan 0.000 0.538 135 I N -0.366 120.167 120.570 -0.062 0.000 2.226 135 I HA -0.132 4.041 4.170 0.005 0.000 0.245 135 I C 2.617 178.747 176.117 0.023 0.000 1.100 135 I CA 0.900 62.226 61.300 0.044 0.000 1.374 135 I CB -0.169 37.846 38.000 0.024 0.000 1.057 135 I HN 0.351 nan 8.210 nan 0.000 0.413 136 I N 0.710 121.218 120.570 -0.104 0.000 2.113 136 I HA -0.210 3.963 4.170 0.005 0.000 0.238 136 I C -0.404 175.646 176.117 -0.112 0.000 1.070 136 I CA 1.820 62.984 61.300 -0.227 0.000 1.332 136 I CB -1.524 36.135 38.000 -0.568 0.000 1.044 136 I HN 0.157 nan 8.210 nan 0.000 0.402 137 P HA -0.116 nan 4.420 nan 0.000 0.216 137 P C 1.439 178.893 177.300 0.255 0.000 1.153 137 P CA 1.458 64.634 63.100 0.126 0.000 0.848 137 P CB -0.076 31.725 31.700 0.168 0.000 0.787 138 R N -0.910 119.632 120.500 0.070 0.000 2.083 138 R HA -0.082 4.261 4.340 0.005 0.000 0.237 138 R C 2.258 178.563 176.300 0.009 0.000 1.137 138 R CA 1.995 58.034 56.100 -0.101 0.000 0.951 138 R CB -1.444 28.610 30.300 -0.411 0.000 0.851 138 R HN 0.196 nan 8.270 nan 0.000 0.434 139 T N 1.586 116.255 114.554 0.191 0.000 2.708 139 T HA -0.093 4.260 4.350 0.005 0.000 0.266 139 T C 1.889 176.738 174.700 0.248 0.000 1.037 139 T CA 1.126 63.407 62.100 0.301 0.000 1.146 139 T CB -0.172 68.845 68.868 0.248 0.000 0.865 139 T HN 0.118 nan 8.240 nan 0.000 0.435 140 L N 0.023 121.413 121.223 0.278 0.000 2.083 140 L HA -0.132 4.211 4.340 0.005 0.000 0.209 140 L C 2.563 179.780 176.870 0.579 0.000 1.083 140 L CA 1.495 56.571 54.840 0.392 0.000 0.752 140 L CB -0.575 41.723 42.059 0.398 0.000 0.899 140 L HN 0.335 nan 8.230 nan 0.000 0.433 141 H N -0.255 119.071 119.070 0.425 0.000 2.321 141 H HA -0.171 4.388 4.556 0.005 0.000 0.300 141 H C 2.357 177.831 175.328 0.243 0.000 1.087 141 H CA 1.645 57.895 56.048 0.335 0.000 1.319 141 H CB 0.166 29.975 29.762 0.079 0.000 1.379 141 H HN 0.162 nan 8.280 nan 0.000 0.501 142 Q N 0.153 120.026 119.800 0.122 0.000 2.119 142 Q HA -0.076 4.267 4.340 0.005 0.000 0.201 142 Q C 2.738 178.732 176.000 -0.010 0.000 0.972 142 Q CA 1.225 57.043 55.803 0.025 0.000 0.847 142 Q CB -0.220 28.604 28.738 0.143 0.000 0.903 142 Q HN 0.586 nan 8.270 nan 0.000 0.433 143 I N -0.048 120.523 120.570 0.002 0.000 2.194 143 I HA -0.299 3.874 4.170 0.005 0.000 0.246 143 I C 1.849 177.750 176.117 -0.359 0.000 1.093 143 I CA 1.349 62.531 61.300 -0.196 0.000 1.355 143 I CB -0.308 37.554 38.000 -0.230 0.000 1.046 143 I HN 0.074 nan 8.210 nan 0.000 0.413 144 F N 0.610 120.531 119.950 -0.048 0.000 2.187 144 F HA -0.116 4.414 4.527 0.005 0.000 0.295 144 F C 2.622 178.370 175.800 -0.088 0.000 1.091 144 F CA 0.975 58.987 58.000 0.021 0.000 1.308 144 F CB -0.401 38.688 39.000 0.147 0.000 1.030 144 F HN -0.028 nan 8.300 nan 0.000 0.487 145 E N 0.840 121.033 120.200 -0.010 0.000 2.028 145 E HA -0.169 4.184 4.350 0.005 0.000 0.191 145 E C 2.068 178.622 176.600 -0.076 0.000 0.988 145 E CA 1.216 57.563 56.400 -0.088 0.000 0.799 145 E CB -0.466 29.109 29.700 -0.208 0.000 0.755 145 E HN 0.401 nan 8.360 nan 0.000 0.447 146 K N 0.597 120.931 120.400 -0.109 0.000 1.985 146 K HA -0.025 4.298 4.320 0.005 0.000 0.210 146 K C 2.360 178.858 176.600 -0.171 0.000 1.047 146 K CA 0.976 57.195 56.287 -0.113 0.000 0.932 146 K CB -0.242 32.197 32.500 -0.102 0.000 0.716 146 K HN 0.037 nan 8.250 nan 0.000 0.439 147 L N 0.718 121.735 121.223 -0.343 0.000 2.275 147 L HA -0.116 4.227 4.340 0.005 0.000 0.215 147 L C 2.169 178.872 176.870 -0.279 0.000 1.119 147 L CA 0.829 55.369 54.840 -0.500 0.000 0.790 147 L CB -0.542 40.826 42.059 -1.151 0.000 0.919 147 L HN 0.261 nan 8.230 nan 0.000 0.443 148 T N -1.016 113.473 114.554 -0.108 0.000 2.809 148 T HA -0.174 4.180 4.350 0.005 0.000 0.260 148 T C 1.491 176.226 174.700 0.058 0.000 1.039 148 T CA 1.530 63.704 62.100 0.123 0.000 1.141 148 T CB -0.098 68.884 68.868 0.190 0.000 0.869 148 T HN 0.354 nan 8.240 nan 0.000 0.437 149 D N 2.392 122.796 120.400 0.007 0.000 2.092 149 D HA -0.151 4.492 4.640 0.005 0.000 0.193 149 D C 1.676 177.979 176.300 0.005 0.000 0.994 149 D CA 1.365 55.368 54.000 0.005 0.000 0.828 149 D CB -0.312 40.481 40.800 -0.011 0.000 0.963 149 D HN 0.410 nan 8.370 nan 0.000 0.450 150 N N -0.182 118.510 118.700 -0.014 0.000 2.434 150 N HA 0.075 4.818 4.740 0.005 0.000 0.196 150 N C 0.657 176.173 175.510 0.010 0.000 1.183 150 N CA 0.782 53.827 53.050 -0.009 0.000 0.849 150 N CB -0.309 38.162 38.487 -0.026 0.000 0.992 150 N HN 0.238 nan 8.380 nan 0.000 0.460 151 G N -0.228 108.592 108.800 0.033 0.000 2.363 151 G HA2 -0.232 3.731 3.960 0.005 0.000 0.286 151 G HA3 -0.232 3.731 3.960 0.005 0.000 0.286 151 G C -0.523 174.419 174.900 0.070 0.000 0.975 151 G CA 0.602 45.740 45.100 0.063 0.000 1.309 151 G HN 0.443 nan 8.290 nan 0.000 0.491 152 T N 0.560 115.175 114.554 0.102 0.000 2.855 152 T HA 0.475 4.828 4.350 0.005 0.000 0.281 152 T C 0.153 175.025 174.700 0.286 0.000 1.007 152 T CA -0.545 61.633 62.100 0.129 0.000 1.009 152 T CB 1.959 70.851 68.868 0.040 0.000 0.983 152 T HN 0.435 nan 8.240 nan 0.000 0.455 153 E N 3.029 123.354 120.200 0.208 0.000 2.105 153 E HA 0.437 4.790 4.350 0.005 0.000 0.285 153 E C -0.992 175.756 176.600 0.245 0.000 1.055 153 E CA -0.459 56.051 56.400 0.184 0.000 0.843 153 E CB 0.227 29.979 29.700 0.086 0.000 1.067 153 E HN 0.540 nan 8.360 nan 0.000 0.398 154 F N 1.092 121.052 119.950 0.017 0.000 2.650 154 F HA 0.726 5.256 4.527 0.005 0.000 0.320 154 F C -0.924 174.885 175.800 0.016 0.000 1.091 154 F CA -1.061 56.942 58.000 0.006 0.000 0.962 154 F CB 1.433 40.408 39.000 -0.041 0.000 1.363 154 F HN 0.171 nan 8.300 nan 0.000 0.482 155 S N 0.534 116.276 115.700 0.071 0.000 2.548 155 S HA 0.772 5.245 4.470 0.005 0.000 0.276 155 S C -1.747 172.906 174.600 0.088 0.000 1.129 155 S CA -0.742 57.441 58.200 -0.029 0.000 0.931 155 S CB 1.385 64.565 63.200 -0.032 0.000 1.068 155 S HN 0.792 nan 8.310 nan 0.000 0.480 156 V N 3.246 123.183 119.914 0.038 0.000 2.409 156 V HA 0.608 4.731 4.120 0.005 0.000 0.291 156 V C -0.235 175.882 176.094 0.038 0.000 1.020 156 V CA -0.666 61.667 62.300 0.054 0.000 0.848 156 V CB 1.225 33.055 31.823 0.012 0.000 0.990 156 V HN 1.030 nan 8.190 nan 0.000 0.430 157 K N 4.012 124.432 120.400 0.034 0.000 2.316 157 K HA 0.909 5.232 4.320 0.005 0.000 0.251 157 K C -1.021 175.562 176.600 -0.029 0.000 0.934 157 K CA -0.827 55.459 56.287 -0.002 0.000 0.802 157 K CB 2.652 35.147 32.500 -0.010 0.000 1.171 157 K HN 0.480 nan 8.250 nan 0.000 0.426 158 V N -1.374 118.491 119.914 -0.080 0.000 2.769 158 V HA 0.731 4.854 4.120 0.005 0.000 0.312 158 V C -0.569 175.359 176.094 -0.277 0.000 1.061 158 V CA -0.608 61.552 62.300 -0.232 0.000 0.931 158 V CB 1.428 33.068 31.823 -0.306 0.000 1.010 158 V HN 1.003 nan 8.190 nan 0.000 0.433 159 S N 3.844 119.318 115.700 -0.377 0.000 2.568 159 S HA 0.909 5.382 4.470 0.005 0.000 0.293 159 S C -1.070 173.289 174.600 -0.402 0.000 1.089 159 S CA -0.780 57.249 58.200 -0.285 0.000 0.945 159 S CB 1.877 64.985 63.200 -0.153 0.000 1.077 159 S HN 1.620 nan 8.310 nan 0.000 0.485 160 L N 2.356 123.448 121.223 -0.219 0.000 2.441 160 L HA 0.756 5.099 4.340 0.005 0.000 0.270 160 L C -1.660 175.211 176.870 0.002 0.000 0.973 160 L CA -0.620 54.156 54.840 -0.106 0.000 0.842 160 L CB 1.513 43.560 42.059 -0.019 0.000 1.239 160 L HN 0.927 nan 8.230 nan 0.000 0.406 161 L N 1.531 122.779 121.223 0.042 0.000 2.354 161 L HA 0.795 5.138 4.340 0.005 0.000 0.264 161 L C -0.760 176.193 176.870 0.138 0.000 1.008 161 L CA -0.502 54.389 54.840 0.085 0.000 0.819 161 L CB 1.903 43.996 42.059 0.057 0.000 1.339 161 L HN 0.668 nan 8.230 nan 0.000 0.420 162 E N 1.959 122.273 120.200 0.190 0.000 2.176 162 E HA 0.551 4.904 4.350 0.005 0.000 0.267 162 E C -1.341 175.435 176.600 0.293 0.000 0.893 162 E CA -0.647 55.895 56.400 0.237 0.000 0.761 162 E CB 1.454 31.290 29.700 0.227 0.000 1.133 162 E HN 0.754 nan 8.360 nan 0.000 0.409 163 I N 5.382 126.111 120.570 0.264 0.000 2.287 163 I HA 0.169 4.342 4.170 0.005 0.000 0.290 163 I C -0.874 175.389 176.117 0.243 0.000 1.069 163 I CA -0.566 60.882 61.300 0.246 0.000 1.237 163 I CB 0.319 38.488 38.000 0.282 0.000 1.418 163 I HN 0.518 nan 8.210 nan 0.000 0.481 164 Y N 7.176 127.593 120.300 0.194 0.000 2.334 164 Y HA 0.270 4.822 4.550 0.004 0.000 0.336 164 Y C 0.665 176.630 175.900 0.109 0.000 0.960 164 Y CA -0.723 57.448 58.100 0.119 0.000 1.164 164 Y CB 0.767 39.306 38.460 0.131 0.000 1.155 164 Y HN 0.682 nan 8.280 nan 0.000 0.478 165 N N 4.716 123.119 118.700 -0.495 0.000 2.688 165 N HA -0.243 4.500 4.740 0.005 0.000 0.258 165 N C -0.344 175.081 175.510 -0.142 0.000 1.016 165 N CA 1.638 54.452 53.050 -0.394 0.000 0.747 165 N CB -0.675 37.456 38.487 -0.593 0.000 0.895 165 N HN 0.913 nan 8.380 nan 0.000 0.543 166 E N -2.136 118.026 120.200 -0.064 0.000 3.286 166 E HA -0.263 4.091 4.350 0.005 0.000 0.292 166 E C -0.840 175.734 176.600 -0.045 0.000 0.928 166 E CA 1.357 57.740 56.400 -0.028 0.000 0.982 166 E CB -1.261 28.416 29.700 -0.038 0.000 1.500 166 E HN 0.828 nan 8.360 nan 0.000 0.441 167 E N -0.055 120.123 120.200 -0.036 0.000 2.272 167 E HA 0.431 4.785 4.350 0.005 0.000 0.269 167 E C -0.790 175.634 176.600 -0.292 0.000 0.877 167 E CA -0.917 55.381 56.400 -0.171 0.000 0.755 167 E CB 1.398 31.008 29.700 -0.150 0.000 1.192 167 E HN -0.146 nan 8.360 nan 0.000 0.422 168 L N 3.180 124.131 121.223 -0.454 0.000 2.289 168 L HA 0.471 4.814 4.340 0.005 0.000 0.285 168 L C -0.922 175.561 176.870 -0.645 0.000 1.049 168 L CA -0.009 54.624 54.840 -0.344 0.000 0.804 168 L CB 0.029 41.979 42.059 -0.182 0.000 1.195 168 L HN 0.463 nan 8.230 nan 0.000 0.428 169 F N 0.996 120.971 119.950 0.042 0.000 2.529 169 F HA 0.333 4.863 4.527 0.005 0.000 0.320 169 F C 0.200 176.014 175.800 0.022 0.000 1.118 169 F CA -1.064 56.954 58.000 0.029 0.000 0.915 169 F CB 1.729 40.746 39.000 0.028 0.000 1.161 169 F HN 0.346 nan 8.300 nan 0.000 0.445 170 D N 3.139 123.643 120.400 0.174 0.000 2.312 170 D HA 0.294 4.937 4.640 0.005 0.000 0.252 170 D C 0.227 176.584 176.300 0.096 0.000 1.150 170 D CA 0.179 54.237 54.000 0.097 0.000 0.870 170 D CB 1.163 41.998 40.800 0.058 0.000 1.153 170 D HN 0.576 nan 8.370 nan 0.000 0.457 171 L N 3.272 124.535 121.223 0.066 0.000 2.766 171 L HA 0.122 4.465 4.340 0.005 0.000 0.242 171 L C 1.022 177.907 176.870 0.025 0.000 1.136 171 L CA -0.105 54.764 54.840 0.049 0.000 0.933 171 L CB 0.466 42.559 42.059 0.058 0.000 1.241 171 L HN 0.316 nan 8.230 nan 0.000 0.522 172 L N -0.728 120.502 121.223 0.012 0.000 2.766 172 L HA 0.232 4.576 4.340 0.005 0.000 0.242 172 L C 0.770 177.642 176.870 0.003 0.000 1.136 172 L CA 0.318 55.157 54.840 -0.002 0.000 0.933 172 L CB -0.323 41.717 42.059 -0.030 0.000 1.241 172 L HN 0.130 nan 8.230 nan 0.000 0.522 173 N N 1.858 120.566 118.700 0.013 0.000 2.468 173 N HA 0.058 4.801 4.740 0.005 0.000 0.265 173 N C -2.417 173.102 175.510 0.015 0.000 1.199 173 N CA -1.083 51.977 53.050 0.015 0.000 0.928 173 N CB 1.091 39.593 38.487 0.025 0.000 1.059 173 N HN -0.056 nan 8.380 nan 0.000 0.467 174 P HA -0.025 nan 4.420 nan 0.000 0.268 174 P C -0.422 176.886 177.300 0.013 0.000 1.204 174 P CA -0.117 62.989 63.100 0.011 0.000 0.768 174 P CB 0.443 32.150 31.700 0.012 0.000 0.842 175 S N 2.184 117.890 115.700 0.010 0.000 2.998 175 S HA 0.005 4.478 4.470 0.005 0.000 0.348 175 S C 1.105 175.713 174.600 0.014 0.000 1.210 175 S CA 0.684 58.890 58.200 0.011 0.000 1.118 175 S CB -0.529 62.675 63.200 0.006 0.000 0.832 175 S HN 0.519 nan 8.310 nan 0.000 0.516 176 S N 3.392 119.104 115.700 0.019 0.000 3.142 176 S HA 0.393 4.866 4.470 0.005 0.000 0.223 176 S C -0.184 174.431 174.600 0.024 0.000 0.939 176 S CA -0.397 57.816 58.200 0.022 0.000 0.826 176 S CB 0.287 63.502 63.200 0.026 0.000 0.823 176 S HN 0.683 nan 8.310 nan 0.000 0.612 177 D N 1.327 121.747 120.400 0.034 0.000 2.333 177 D HA 0.166 4.809 4.640 0.005 0.000 0.225 177 D C 0.498 176.834 176.300 0.061 0.000 1.345 177 D CA -0.048 53.976 54.000 0.040 0.000 0.971 177 D CB 2.271 43.098 40.800 0.045 0.000 1.451 177 D HN 0.233 nan 8.370 nan 0.000 0.561 178 V N 1.827 121.763 119.914 0.036 0.000 3.284 178 V HA -0.127 3.997 4.120 0.005 0.000 0.273 178 V C 1.398 177.523 176.094 0.052 0.000 1.178 178 V CA 2.227 64.545 62.300 0.030 0.000 1.177 178 V CB -0.516 31.282 31.823 -0.042 0.000 0.793 178 V HN 0.438 nan 8.190 nan 0.000 0.536 179 S N -1.177 114.577 115.700 0.090 0.000 2.539 179 S HA 0.270 4.743 4.470 0.005 0.000 0.221 179 S C 0.451 175.215 174.600 0.272 0.000 0.987 179 S CA -0.400 57.888 58.200 0.146 0.000 0.929 179 S CB -0.364 62.870 63.200 0.057 0.000 0.832 179 S HN 0.758 nan 8.310 nan 0.000 0.492 180 E N 1.920 122.256 120.200 0.228 0.000 2.194 180 E HA 0.323 4.676 4.350 0.005 0.000 0.284 180 E C -0.692 175.961 176.600 0.089 0.000 1.035 180 E CA -0.382 56.104 56.400 0.142 0.000 0.836 180 E CB 0.660 30.410 29.700 0.082 0.000 1.070 180 E HN 0.301 nan 8.360 nan 0.000 0.401 181 R N 2.639 123.110 120.500 -0.048 0.000 2.265 181 R HA 0.258 4.601 4.340 0.005 0.000 0.314 181 R C -0.322 175.861 176.300 -0.195 0.000 1.053 181 R CA -0.297 55.616 56.100 -0.311 0.000 0.931 181 R CB 0.355 30.450 30.300 -0.342 0.000 1.024 181 R HN 0.379 nan 8.270 nan 0.000 0.457 182 L N 3.094 124.187 121.223 -0.216 0.000 2.426 182 L HA 0.126 4.469 4.340 0.005 0.000 0.271 182 L C 0.464 177.238 176.870 -0.159 0.000 1.169 182 L CA -0.030 54.732 54.840 -0.130 0.000 0.836 182 L CB 0.452 42.453 42.059 -0.096 0.000 1.112 182 L HN 0.454 nan 8.230 nan 0.000 0.465 183 Q N 2.620 122.334 119.800 -0.144 0.000 2.222 183 Q HA 0.577 4.920 4.340 0.005 0.000 0.252 183 Q C -0.752 175.004 176.000 -0.407 0.000 0.926 183 Q CA -0.383 55.246 55.803 -0.288 0.000 0.899 183 Q CB 2.413 30.988 28.738 -0.273 0.000 1.250 183 Q HN 0.512 nan 8.270 nan 0.000 0.441 184 M N 2.540 121.795 119.600 -0.575 0.000 2.311 184 M HA 0.527 5.010 4.480 0.005 0.000 0.325 184 M C -1.828 174.083 176.300 -0.647 0.000 1.061 184 M CA -0.383 54.658 55.300 -0.432 0.000 0.957 184 M CB 0.991 33.460 32.600 -0.218 0.000 1.646 184 M HN 0.576 nan 8.290 nan 0.000 0.434 185 F N 1.104 121.048 119.950 -0.010 0.000 2.577 185 F HA 0.438 4.968 4.527 0.006 0.000 0.318 185 F C -0.006 175.791 175.800 -0.006 0.000 1.065 185 F CA -1.003 56.993 58.000 -0.007 0.000 0.929 185 F CB 1.332 40.327 39.000 -0.008 0.000 1.237 185 F HN 0.417 nan 8.300 nan 0.000 0.468 186 D N 1.027 121.544 120.400 0.194 0.000 2.414 186 D HA 0.016 4.659 4.640 0.005 0.000 0.242 186 D C -0.662 175.695 176.300 0.095 0.000 1.129 186 D CA 0.281 54.344 54.000 0.106 0.000 0.885 186 D CB 0.838 41.684 40.800 0.077 0.000 1.198 186 D HN 0.375 nan 8.370 nan 0.000 0.437 187 D N 1.588 122.021 120.400 0.054 0.000 2.295 187 D HA 0.146 4.789 4.640 0.005 0.000 0.248 187 D C -1.698 174.612 176.300 0.017 0.000 1.154 187 D CA -1.998 52.022 54.000 0.033 0.000 0.857 187 D CB 1.609 42.421 40.800 0.020 0.000 1.117 187 D HN -0.023 nan 8.370 nan 0.000 0.468 188 P HA -0.011 nan 4.420 nan 0.000 0.219 188 P C 0.928 178.227 177.300 -0.002 0.000 1.150 188 P CA 0.825 63.926 63.100 0.001 0.000 0.814 188 P CB 0.350 32.044 31.700 -0.009 0.000 0.787 189 R N -0.986 119.512 120.500 -0.003 0.000 2.237 189 R HA 0.037 4.381 4.340 0.005 0.000 0.219 189 R C 0.812 177.109 176.300 -0.005 0.000 1.080 189 R CA 0.686 56.783 56.100 -0.004 0.000 0.995 189 R CB -0.464 29.834 30.300 -0.003 0.000 0.875 189 R HN 0.229 nan 8.270 nan 0.000 0.462 190 N N -0.247 118.451 118.700 -0.005 0.000 2.905 190 N HA 0.039 4.782 4.740 0.005 0.000 0.255 190 N C -1.629 173.873 175.510 -0.013 0.000 1.199 190 N CA -0.076 52.968 53.050 -0.011 0.000 0.911 190 N CB 0.883 39.361 38.487 -0.014 0.000 1.550 190 N HN 0.000 nan 8.380 nan 0.000 0.599 191 K N 0.822 121.213 120.400 -0.015 0.000 2.382 191 K HA 0.389 4.712 4.320 0.005 0.000 0.275 191 K C 1.065 177.633 176.600 -0.054 0.000 1.009 191 K CA 0.553 56.826 56.287 -0.023 0.000 0.970 191 K CB 0.339 32.831 32.500 -0.013 0.000 0.934 191 K HN 0.765 nan 8.250 nan 0.000 0.479 192 R N -1.261 119.186 120.500 -0.088 0.000 3.080 192 R HA -0.116 4.228 4.340 0.005 0.000 0.484 192 R C 0.775 177.011 176.300 -0.107 0.000 0.617 192 R CA 1.026 57.032 56.100 -0.156 0.000 1.389 192 R CB -1.999 28.203 30.300 -0.163 0.000 2.070 192 R HN 2.111 nan 8.270 nan 0.000 0.394 193 G N -0.334 108.433 108.800 -0.056 0.000 2.453 193 G HA2 0.701 4.665 3.960 0.005 0.000 0.323 193 G HA3 0.701 4.665 3.960 0.005 0.000 0.323 193 G C -0.238 174.660 174.900 -0.002 0.000 1.198 193 G CA 0.085 45.169 45.100 -0.028 0.000 0.959 193 G HN 0.984 nan 8.290 nan 0.000 0.482 194 V N -0.931 118.989 119.914 0.011 0.000 3.040 194 V HA 0.698 4.821 4.120 0.005 0.000 0.312 194 V C -0.762 175.364 176.094 0.054 0.000 1.115 194 V CA -1.341 60.981 62.300 0.037 0.000 0.998 194 V CB 2.089 33.925 31.823 0.022 0.000 1.042 194 V HN 0.548 nan 8.190 nan 0.000 0.433 195 I N 3.562 124.196 120.570 0.106 0.000 2.330 195 I HA 0.450 4.623 4.170 0.005 0.000 0.289 195 I C -0.094 176.108 176.117 0.141 0.000 1.001 195 I CA -0.613 60.762 61.300 0.125 0.000 1.193 195 I CB 1.250 39.341 38.000 0.151 0.000 1.345 195 I HN 0.610 nan 8.210 nan 0.000 0.461 196 I N 6.224 126.839 120.570 0.075 0.000 2.241 196 I HA 0.140 4.313 4.170 0.005 0.000 0.294 196 I C 0.956 177.115 176.117 0.070 0.000 1.145 196 I CA -0.441 60.884 61.300 0.043 0.000 1.261 196 I CB -0.057 37.947 38.000 0.006 0.000 1.475 196 I HN 0.442 nan 8.210 nan 0.000 0.533 197 K N 4.842 125.325 120.400 0.139 0.000 2.466 197 K HA 0.052 4.375 4.320 0.005 0.000 0.278 197 K C 1.230 177.878 176.600 0.080 0.000 1.048 197 K CA 1.178 57.559 56.287 0.158 0.000 1.088 197 K CB 0.215 32.906 32.500 0.317 0.000 0.884 197 K HN 0.894 nan 8.250 nan 0.000 0.478 198 G N 3.166 112.000 108.800 0.057 0.000 2.199 198 G HA2 -0.273 3.690 3.960 0.005 0.000 0.254 198 G HA3 -0.273 3.690 3.960 0.005 0.000 0.254 198 G C -0.094 174.820 174.900 0.023 0.000 0.982 198 G CA 0.097 45.218 45.100 0.036 0.000 0.632 198 G HN 0.587 nan 8.290 nan 0.000 0.529 199 L N 1.814 123.049 121.223 0.020 0.000 2.597 199 L HA 0.579 4.922 4.340 0.005 0.000 0.271 199 L C 0.736 177.605 176.870 -0.001 0.000 1.157 199 L CA -0.253 54.591 54.840 0.007 0.000 0.928 199 L CB 0.430 42.490 42.059 0.001 0.000 1.216 199 L HN 0.309 nan 8.230 nan 0.000 0.481 200 E N 4.482 124.680 120.200 -0.003 0.000 2.465 200 E HA 0.026 4.379 4.350 0.005 0.000 0.260 200 E C -0.854 175.727 176.600 -0.030 0.000 0.980 200 E CA 0.744 57.138 56.400 -0.011 0.000 0.927 200 E CB 0.348 30.044 29.700 -0.007 0.000 0.934 200 E HN 0.588 nan 8.360 nan 0.000 0.459 201 E N 5.223 125.406 120.200 -0.028 0.000 2.331 201 E HA 0.195 4.548 4.350 0.005 0.000 0.243 201 E C -0.477 176.100 176.600 -0.038 0.000 0.925 201 E CA -0.634 55.739 56.400 -0.044 0.000 0.760 201 E CB 0.799 30.480 29.700 -0.032 0.000 1.254 201 E HN 0.449 nan 8.360 nan 0.000 0.419 202 I N 2.558 123.100 120.570 -0.046 0.000 2.471 202 I HA 0.045 4.218 4.170 0.005 0.000 0.286 202 I C 0.726 176.814 176.117 -0.048 0.000 1.079 202 I CA 0.057 61.338 61.300 -0.032 0.000 1.398 202 I CB 0.361 38.351 38.000 -0.018 0.000 1.403 202 I HN 0.272 nan 8.210 nan 0.000 0.530 203 T N 6.484 120.987 114.554 -0.084 0.000 2.799 203 T HA 0.226 4.579 4.350 0.005 0.000 0.296 203 T C 0.416 174.970 174.700 -0.244 0.000 0.947 203 T CA -0.363 61.617 62.100 -0.200 0.000 1.141 203 T CB 0.665 69.325 68.868 -0.346 0.000 0.891 203 T HN 0.296 nan 8.240 nan 0.000 0.533 204 V N 5.179 125.040 119.914 -0.087 0.000 2.339 204 V HA 0.140 4.263 4.120 0.005 0.000 0.261 204 V C 0.821 176.980 176.094 0.107 0.000 1.058 204 V CA -0.428 61.918 62.300 0.078 0.000 0.897 204 V CB 0.008 32.007 31.823 0.293 0.000 1.052 204 V HN 0.929 nan 8.190 nan 0.000 0.480 205 H N 3.039 122.195 119.070 0.144 0.000 2.428 205 H HA 0.042 4.601 4.556 0.005 0.000 0.296 205 H C 0.850 176.249 175.328 0.118 0.000 1.062 205 H CA 1.339 57.451 56.048 0.107 0.000 1.350 205 H CB 0.180 29.966 29.762 0.039 0.000 1.403 205 H HN 0.845 nan 8.280 nan 0.000 0.533 206 N N -3.213 115.537 118.700 0.083 0.000 3.046 206 N HA 0.238 4.981 4.740 0.005 0.000 0.243 206 N C 0.543 175.700 175.510 -0.587 0.000 1.452 206 N CA -0.186 52.717 53.050 -0.246 0.000 0.882 206 N CB 0.855 39.310 38.487 -0.053 0.000 1.425 206 N HN -0.053 nan 8.380 nan 0.000 0.517 207 K N -0.765 119.184 120.400 -0.752 0.000 2.211 207 K HA -0.101 4.222 4.320 0.005 0.000 0.204 207 K C 0.735 177.412 176.600 0.129 0.000 1.047 207 K CA 1.952 58.033 56.287 -0.343 0.000 0.935 207 K CB -1.094 31.357 32.500 -0.083 0.000 0.728 207 K HN 0.707 nan 8.250 nan 0.000 0.452 208 D N -0.616 119.821 120.400 0.062 0.000 2.338 208 D HA -0.025 4.618 4.640 0.005 0.000 0.239 208 D C 1.015 177.371 176.300 0.094 0.000 1.095 208 D CA 0.543 54.630 54.000 0.144 0.000 0.888 208 D CB 0.523 41.374 40.800 0.085 0.000 0.899 208 D HN 0.744 nan 8.370 nan 0.000 0.525 209 E N -0.081 120.144 120.200 0.043 0.000 2.508 209 E HA -0.049 4.305 4.350 0.005 0.000 0.217 209 E C 2.009 178.607 176.600 -0.002 0.000 0.896 209 E CA -0.034 56.388 56.400 0.036 0.000 1.118 209 E CB 0.766 30.508 29.700 0.069 0.000 1.133 209 E HN 0.061 nan 8.360 nan 0.000 0.526 210 V N -0.123 119.758 119.914 -0.055 0.000 2.379 210 V HA -0.187 3.937 4.120 0.005 0.000 0.245 210 V C 1.977 177.893 176.094 -0.298 0.000 1.044 210 V CA 1.523 63.745 62.300 -0.129 0.000 1.036 210 V CB -0.719 31.035 31.823 -0.115 0.000 0.664 210 V HN 0.356 nan 8.190 nan 0.000 0.453 211 Y N 1.677 121.604 120.300 -0.622 0.000 2.181 211 Y HA -0.228 4.325 4.550 0.006 0.000 0.288 211 Y C 2.759 178.488 175.900 -0.285 0.000 1.146 211 Y CA 2.568 60.284 58.100 -0.640 0.000 1.164 211 Y CB -0.247 37.721 38.460 -0.821 0.000 0.982 211 Y HN 0.381 nan 8.280 nan 0.000 0.515 212 Q N -0.025 119.733 119.800 -0.070 0.000 2.061 212 Q HA -0.217 4.126 4.340 0.005 0.000 0.204 212 Q C 2.230 178.170 176.000 -0.100 0.000 0.984 212 Q CA 2.374 58.146 55.803 -0.051 0.000 0.846 212 Q CB -0.370 28.372 28.738 0.007 0.000 0.902 212 Q HN 0.550 nan 8.270 nan 0.000 0.421 213 I N 0.540 121.059 120.570 -0.085 0.000 2.226 213 I HA -0.281 3.892 4.170 0.005 0.000 0.245 213 I C 2.131 178.210 176.117 -0.063 0.000 1.100 213 I CA 1.104 62.378 61.300 -0.043 0.000 1.374 213 I CB -0.287 37.718 38.000 0.009 0.000 1.057 213 I HN 0.203 nan 8.210 nan 0.000 0.413 214 L N 0.131 121.255 121.223 -0.164 0.000 2.093 214 L HA -0.165 4.178 4.340 0.005 0.000 0.208 214 L C 2.533 179.262 176.870 -0.235 0.000 1.085 214 L CA 1.284 56.005 54.840 -0.197 0.000 0.755 214 L CB -0.619 41.216 42.059 -0.374 0.000 0.904 214 L HN 0.259 nan 8.230 nan 0.000 0.435 215 E N 0.593 120.598 120.200 -0.325 0.000 2.031 215 E HA -0.246 4.108 4.350 0.005 0.000 0.193 215 E C 2.189 178.722 176.600 -0.113 0.000 0.994 215 E CA 1.342 57.600 56.400 -0.237 0.000 0.800 215 E CB -0.044 29.530 29.700 -0.211 0.000 0.752 215 E HN 0.440 nan 8.360 nan 0.000 0.447 216 K N 0.142 120.493 120.400 -0.081 0.000 2.063 216 K HA -0.137 4.187 4.320 0.005 0.000 0.208 216 K C 2.249 178.834 176.600 -0.026 0.000 1.048 216 K CA 1.237 57.500 56.287 -0.039 0.000 0.928 216 K CB -0.374 32.112 32.500 -0.024 0.000 0.713 216 K HN 0.163 nan 8.250 nan 0.000 0.442 217 G N 1.092 109.882 108.800 -0.018 0.000 2.418 217 G HA2 -0.278 3.686 3.960 0.005 0.000 0.217 217 G HA3 -0.278 3.686 3.960 0.005 0.000 0.217 217 G C 1.630 176.532 174.900 0.002 0.000 1.158 217 G CA 0.986 46.094 45.100 0.013 0.000 0.771 217 G HN 0.369 nan 8.290 nan 0.000 0.545 218 A N 1.123 123.926 122.820 -0.028 0.000 1.898 218 A HA 0.317 4.640 4.320 0.005 0.000 0.216 218 A C 2.815 180.381 177.584 -0.029 0.000 1.181 218 A CA 2.161 54.178 52.037 -0.034 0.000 0.620 218 A CB -0.771 18.189 19.000 -0.067 0.000 0.819 218 A HN 0.780 nan 8.150 nan 0.000 0.442 219 A N -0.369 122.431 122.820 -0.033 0.000 1.933 219 A HA -0.161 4.162 4.320 0.005 0.000 0.218 219 A C 2.107 179.677 177.584 -0.024 0.000 1.175 219 A CA 2.037 54.058 52.037 -0.027 0.000 0.628 219 A CB -0.381 18.604 19.000 -0.025 0.000 0.814 219 A HN 0.517 nan 8.150 nan 0.000 0.444 220 K N -0.647 119.742 120.400 -0.019 0.000 2.296 220 K HA -0.027 4.296 4.320 0.005 0.000 0.200 220 K C 2.190 178.774 176.600 -0.027 0.000 1.048 220 K CA 0.955 57.231 56.287 -0.018 0.000 0.966 220 K CB -0.090 32.408 32.500 -0.004 0.000 0.754 220 K HN 0.459 nan 8.250 nan 0.000 0.466 221 R N -0.359 120.129 120.500 -0.019 0.000 2.090 221 R HA -0.059 4.284 4.340 0.005 0.000 0.228 221 R C 1.585 177.859 176.300 -0.044 0.000 1.110 221 R CA 1.769 57.854 56.100 -0.026 0.000 0.973 221 R CB -0.165 30.135 30.300 0.000 0.000 0.869 221 R HN 0.088 nan 8.270 nan 0.000 0.440 222 T N 0.074 114.607 114.554 -0.034 0.000 2.746 222 T HA -0.115 4.238 4.350 0.005 0.000 0.267 222 T C 1.657 176.331 174.700 -0.045 0.000 1.039 222 T CA 1.893 63.971 62.100 -0.035 0.000 1.142 222 T CB -0.323 68.527 68.868 -0.029 0.000 0.866 222 T HN 0.346 nan 8.240 nan 0.000 0.444 223 T N 1.944 116.470 114.554 -0.048 0.000 2.684 223 T HA -0.091 4.263 4.350 0.005 0.000 0.267 223 T C 2.354 177.001 174.700 -0.089 0.000 1.036 223 T CA 1.334 63.401 62.100 -0.055 0.000 1.148 223 T CB -0.573 68.268 68.868 -0.045 0.000 0.863 223 T HN 0.437 nan 8.240 nan 0.000 0.436 224 A N 1.271 124.016 122.820 -0.124 0.000 1.933 224 A HA 0.145 4.468 4.320 0.005 0.000 0.218 224 A C 2.632 180.066 177.584 -0.249 0.000 1.175 224 A CA 1.884 53.785 52.037 -0.226 0.000 0.628 224 A CB -1.083 17.747 19.000 -0.282 0.000 0.814 224 A HN 0.515 nan 8.150 nan 0.000 0.444 225 A N -0.935 121.792 122.820 -0.156 0.000 1.883 225 A HA -0.124 4.200 4.320 0.005 0.000 0.217 225 A C 2.338 179.919 177.584 -0.004 0.000 1.186 225 A CA 2.435 54.436 52.037 -0.061 0.000 0.624 225 A CB -1.300 17.727 19.000 0.045 0.000 0.822 225 A HN 0.429 nan 8.150 nan 0.000 0.444 226 T N 0.331 114.870 114.554 -0.024 0.000 2.701 226 T HA -0.028 4.325 4.350 0.005 0.000 0.263 226 T C 1.808 176.483 174.700 -0.042 0.000 1.040 226 T CA 1.488 63.582 62.100 -0.010 0.000 1.147 226 T CB -0.310 68.545 68.868 -0.022 0.000 0.865 226 T HN 0.354 nan 8.240 nan 0.000 0.426 227 L N -0.226 120.948 121.223 -0.083 0.000 2.209 227 L HA 0.208 4.552 4.340 0.005 0.000 0.207 227 L C 2.143 178.940 176.870 -0.121 0.000 1.094 227 L CA 1.039 55.828 54.840 -0.086 0.000 0.790 227 L CB -0.332 41.678 42.059 -0.081 0.000 0.932 227 L HN 0.293 nan 8.230 nan 0.000 0.447 228 M N -1.173 118.305 119.600 -0.204 0.000 2.306 228 M HA 0.196 4.679 4.480 0.005 0.000 0.292 228 M C -0.082 176.011 176.300 -0.344 0.000 1.018 228 M CA -0.079 55.065 55.300 -0.259 0.000 1.007 228 M CB 0.596 32.959 32.600 -0.394 0.000 1.510 228 M HN 0.085 nan 8.290 nan 0.000 0.537 229 N N 1.009 119.489 118.700 -0.366 0.000 2.708 229 N HA -0.150 4.593 4.740 0.005 0.000 0.251 229 N C -0.081 174.734 175.510 -1.159 0.000 1.123 229 N CA 0.999 53.655 53.050 -0.655 0.000 0.739 229 N CB -1.254 36.931 38.487 -0.502 0.000 1.113 229 N HN 0.530 nan 8.380 nan 0.000 0.561 230 A N 0.544 122.745 122.820 -1.032 0.000 2.990 230 A HA 0.320 4.643 4.320 0.005 0.000 0.282 230 A C -0.241 176.900 177.584 -0.738 0.000 1.688 230 A CA -0.296 50.824 52.037 -1.529 0.000 1.391 230 A CB -0.477 17.893 19.000 -1.050 0.000 1.112 230 A HN 0.180 nan 8.150 nan 0.000 0.588 231 Y N 1.290 121.259 120.300 -0.552 0.000 2.544 231 Y HA 0.048 4.600 4.550 0.003 0.000 0.330 231 Y C 1.962 177.793 175.900 -0.115 0.000 1.136 231 Y CA -0.198 57.772 58.100 -0.216 0.000 1.417 231 Y CB 0.180 38.580 38.460 -0.100 0.000 1.229 231 Y HN 0.774 nan 8.280 nan 0.000 0.532 232 S N 0.123 115.870 115.700 0.077 0.000 2.419 232 S HA -0.199 4.274 4.470 0.005 0.000 0.235 232 S C 1.691 176.325 174.600 0.057 0.000 1.019 232 S CA 1.644 59.871 58.200 0.045 0.000 0.982 232 S CB -0.379 62.834 63.200 0.022 0.000 0.789 232 S HN 0.567 nan 8.310 nan 0.000 0.490 233 S N 1.118 116.856 115.700 0.062 0.000 2.527 233 S HA 0.231 4.704 4.470 0.005 0.000 0.222 233 S C 1.581 176.211 174.600 0.050 0.000 0.985 233 S CA 0.043 58.267 58.200 0.040 0.000 0.921 233 S CB -0.059 63.150 63.200 0.014 0.000 0.772 233 S HN 0.555 nan 8.310 nan 0.000 0.529 234 R N 1.285 121.851 120.500 0.110 0.000 2.362 234 R HA 0.194 4.538 4.340 0.005 0.000 0.227 234 R C 0.051 176.390 176.300 0.064 0.000 0.905 234 R CA 0.024 56.191 56.100 0.111 0.000 1.067 234 R CB 0.546 30.990 30.300 0.240 0.000 1.078 234 R HN 0.322 nan 8.270 nan 0.000 0.516 235 S N -0.324 115.408 115.700 0.053 0.000 2.568 235 S HA 0.384 4.857 4.470 0.005 0.000 0.293 235 S C -0.575 173.989 174.600 -0.060 0.000 1.089 235 S CA -1.078 57.114 58.200 -0.013 0.000 0.945 235 S CB 1.596 64.912 63.200 0.194 0.000 1.077 235 S HN 0.068 nan 8.310 nan 0.000 0.485 236 H N 1.154 120.312 119.070 0.147 0.000 2.582 236 H HA 0.540 5.099 4.556 0.006 0.000 0.345 236 H C -0.171 175.244 175.328 0.145 0.000 1.104 236 H CA -0.230 55.901 56.048 0.138 0.000 1.390 236 H CB 1.271 31.119 29.762 0.143 0.000 1.461 236 H HN 0.656 nan 8.280 nan 0.000 0.551 237 S N 2.488 118.343 115.700 0.259 0.000 2.640 237 S HA 0.339 4.812 4.470 0.005 0.000 0.320 237 S C -0.729 173.992 174.600 0.200 0.000 1.097 237 S CA -0.793 57.528 58.200 0.201 0.000 1.092 237 S CB -0.004 63.291 63.200 0.158 0.000 0.988 237 S HN 0.350 nan 8.310 nan 0.000 0.470 238 V N 6.596 126.619 119.914 0.180 0.000 2.318 238 V HA 0.430 4.553 4.120 0.005 0.000 0.271 238 V C -0.502 175.678 176.094 0.145 0.000 1.030 238 V CA -0.651 61.738 62.300 0.150 0.000 0.844 238 V CB 0.142 32.032 31.823 0.112 0.000 1.015 238 V HN 0.850 nan 8.190 nan 0.000 0.460 239 F N 4.227 124.191 119.950 0.025 0.000 2.371 239 F HA 0.560 5.090 4.527 0.005 0.000 0.363 239 F C 0.588 176.388 175.800 0.001 0.000 1.122 239 F CA 0.081 58.089 58.000 0.013 0.000 1.129 239 F CB 1.037 40.043 39.000 0.009 0.000 1.173 239 F HN 0.417 nan 8.300 nan 0.000 0.489 240 S N 5.016 120.587 115.700 -0.215 0.000 2.475 240 S HA 0.603 5.076 4.470 0.005 0.000 0.298 240 S C -0.970 173.521 174.600 -0.181 0.000 1.119 240 S CA -0.705 57.430 58.200 -0.108 0.000 1.085 240 S CB 1.784 64.928 63.200 -0.094 0.000 1.028 240 S HN 0.541 nan 8.310 nan 0.000 0.489 241 V N 4.042 123.959 119.914 0.004 0.000 2.487 241 V HA 0.660 4.783 4.120 0.005 0.000 0.298 241 V C -0.756 175.338 176.094 0.001 0.000 1.028 241 V CA -0.079 62.238 62.300 0.029 0.000 0.860 241 V CB 1.766 33.689 31.823 0.166 0.000 0.991 241 V HN 0.884 nan 8.190 nan 0.000 0.427 242 T N 8.413 122.960 114.554 -0.013 0.000 2.786 242 T HA 0.617 4.970 4.350 0.005 0.000 0.283 242 T C -0.449 174.241 174.700 -0.017 0.000 0.992 242 T CA -0.020 62.060 62.100 -0.034 0.000 0.954 242 T CB 0.872 69.723 68.868 -0.028 0.000 0.934 242 T HN 0.550 nan 8.240 nan 0.000 0.440 243 I N 3.268 123.796 120.570 -0.069 0.000 2.362 243 I HA 0.341 4.514 4.170 0.005 0.000 0.289 243 I C -0.197 175.859 176.117 -0.102 0.000 0.994 243 I CA -0.810 60.473 61.300 -0.027 0.000 1.158 243 I CB 1.006 38.978 38.000 -0.047 0.000 1.315 243 I HN 0.591 nan 8.210 nan 0.000 0.451 244 H N 6.696 125.782 119.070 0.028 0.000 2.517 244 H HA 0.621 5.180 4.556 0.005 0.000 0.317 244 H C -0.608 174.757 175.328 0.062 0.000 1.080 244 H CA -0.104 55.958 56.048 0.022 0.000 1.301 244 H CB 1.134 30.901 29.762 0.009 0.000 1.425 244 H HN 0.445 nan 8.280 nan 0.000 0.471 245 M N 2.725 122.395 119.600 0.116 0.000 2.393 245 M HA 0.346 4.830 4.480 0.005 0.000 0.299 245 M C -0.774 175.570 176.300 0.073 0.000 1.103 245 M CA -0.600 54.760 55.300 0.100 0.000 0.910 245 M CB 2.447 35.062 32.600 0.025 0.000 1.659 245 M HN 0.372 nan 8.290 nan 0.000 0.445 246 K N 2.219 122.669 120.400 0.083 0.000 2.502 246 K HA 0.374 4.697 4.320 0.005 0.000 0.254 246 K C -1.492 175.137 176.600 0.049 0.000 0.947 246 K CA -0.349 55.970 56.287 0.054 0.000 0.834 246 K CB 1.720 34.251 32.500 0.052 0.000 1.112 246 K HN 0.736 nan 8.250 nan 0.000 0.427 247 E N 2.847 123.064 120.200 0.028 0.000 2.113 247 E HA 0.251 4.604 4.350 0.005 0.000 0.273 247 E C -1.331 175.280 176.600 0.019 0.000 0.924 247 E CA -0.530 55.884 56.400 0.023 0.000 0.764 247 E CB 1.439 31.144 29.700 0.009 0.000 1.104 247 E HN 0.438 nan 8.360 nan 0.000 0.406 248 T N 3.231 117.799 114.554 0.022 0.000 2.807 248 T HA 0.447 4.800 4.350 0.005 0.000 0.279 248 T C -0.777 173.932 174.700 0.016 0.000 0.993 248 T CA -0.608 61.503 62.100 0.018 0.000 0.970 248 T CB 1.704 70.584 68.868 0.020 0.000 0.950 248 T HN 0.321 nan 8.240 nan 0.000 0.441 249 T N 2.853 117.414 114.554 0.012 0.000 2.886 249 T HA 0.497 4.850 4.350 0.005 0.000 0.292 249 T C 0.232 174.938 174.700 0.009 0.000 1.012 249 T CA -0.683 61.423 62.100 0.011 0.000 0.982 249 T CB 1.071 69.944 68.868 0.009 0.000 1.018 249 T HN 0.477 nan 8.240 nan 0.000 0.451 250 I N 2.958 123.533 120.570 0.009 0.000 2.598 250 I HA 0.044 4.217 4.170 0.005 0.000 0.284 250 I C 0.208 176.329 176.117 0.007 0.000 1.140 250 I CA 0.410 61.715 61.300 0.008 0.000 1.420 250 I CB 0.096 38.101 38.000 0.008 0.000 1.387 250 I HN 0.739 nan 8.210 nan 0.000 0.553 251 D N 3.480 123.884 120.400 0.006 0.000 3.059 251 D HA -0.141 4.502 4.640 0.005 0.000 0.220 251 D C 0.216 176.519 176.300 0.005 0.000 1.169 251 D CA 1.425 55.428 54.000 0.005 0.000 0.902 251 D CB -1.266 39.537 40.800 0.005 0.000 1.116 251 D HN 0.810 nan 8.370 nan 0.000 0.417 252 G N -0.686 108.117 108.800 0.005 0.000 2.568 252 G HA2 0.563 4.526 3.960 0.005 0.000 0.313 252 G HA3 0.563 4.526 3.960 0.005 0.000 0.313 252 G C -0.757 174.146 174.900 0.004 0.000 1.227 252 G CA -0.571 44.532 45.100 0.005 0.000 0.979 252 G HN -0.027 nan 8.290 nan 0.000 0.486 253 E N -0.089 120.113 120.200 0.003 0.000 2.313 253 E HA 0.249 4.602 4.350 0.005 0.000 0.276 253 E C 0.287 176.888 176.600 0.002 0.000 1.031 253 E CA -0.364 56.037 56.400 0.002 0.000 0.857 253 E CB 0.973 30.673 29.700 0.001 0.000 1.040 253 E HN 0.503 nan 8.360 nan 0.000 0.408 254 E N 4.016 124.217 120.200 0.002 0.000 2.354 254 E HA 0.188 4.541 4.350 0.005 0.000 0.269 254 E C -0.945 175.655 176.600 -0.001 0.000 1.036 254 E CA -0.354 56.048 56.400 0.003 0.000 0.876 254 E CB 0.525 30.228 29.700 0.005 0.000 1.009 254 E HN 0.441 nan 8.360 nan 0.000 0.416 255 L N 4.290 125.512 121.223 -0.001 0.000 2.342 255 L HA 0.376 4.719 4.340 0.005 0.000 0.276 255 L C -0.917 175.949 176.870 -0.007 0.000 0.997 255 L CA -1.151 53.683 54.840 -0.010 0.000 0.838 255 L CB 1.656 43.705 42.059 -0.016 0.000 1.224 255 L HN 0.336 nan 8.230 nan 0.000 0.416 256 V N 3.494 123.402 119.914 -0.010 0.000 2.348 256 V HA 0.353 4.476 4.120 0.005 0.000 0.270 256 V C 0.146 176.222 176.094 -0.029 0.000 1.037 256 V CA -0.486 61.813 62.300 -0.002 0.000 0.872 256 V CB 1.082 32.911 31.823 0.011 0.000 1.002 256 V HN 0.678 nan 8.190 nan 0.000 0.464 257 K N 4.957 125.334 120.400 -0.038 0.000 2.267 257 K HA 0.775 5.098 4.320 0.005 0.000 0.246 257 K C -1.115 175.418 176.600 -0.112 0.000 0.954 257 K CA -0.727 55.505 56.287 -0.092 0.000 0.824 257 K CB 2.659 35.096 32.500 -0.106 0.000 1.167 257 K HN 0.500 nan 8.250 nan 0.000 0.431 258 I N 1.328 121.793 120.570 -0.175 0.000 2.468 258 I HA 0.308 4.481 4.170 0.005 0.000 0.284 258 I C -0.103 175.883 176.117 -0.218 0.000 1.038 258 I CA -0.706 60.432 61.300 -0.270 0.000 1.083 258 I CB 2.069 39.871 38.000 -0.330 0.000 1.223 258 I HN 0.634 nan 8.210 nan 0.000 0.443 259 G N 4.624 113.310 108.800 -0.190 0.000 2.388 259 G HA2 0.664 4.627 3.960 0.005 0.000 0.330 259 G HA3 0.664 4.627 3.960 0.005 0.000 0.330 259 G C -1.193 173.646 174.900 -0.102 0.000 1.142 259 G CA -0.512 44.517 45.100 -0.118 0.000 0.908 259 G HN 0.537 nan 8.290 nan 0.000 0.473 260 K N 1.047 121.412 120.400 -0.058 0.000 2.427 260 K HA 0.649 4.972 4.320 0.005 0.000 0.252 260 K C -1.833 174.757 176.600 -0.016 0.000 0.931 260 K CA -0.820 55.442 56.287 -0.042 0.000 0.793 260 K CB 2.088 34.560 32.500 -0.047 0.000 1.211 260 K HN 0.343 nan 8.250 nan 0.000 0.426 261 L N 3.840 125.061 121.223 -0.003 0.000 2.409 261 L HA 0.513 4.857 4.340 0.005 0.000 0.272 261 L C -1.704 175.176 176.870 0.016 0.000 0.980 261 L CA -0.350 54.493 54.840 0.005 0.000 0.826 261 L CB 1.776 43.850 42.059 0.025 0.000 1.268 261 L HN 0.640 nan 8.230 nan 0.000 0.407 262 N N 6.410 125.093 118.700 -0.028 0.000 2.425 262 N HA 0.467 5.210 4.740 0.005 0.000 0.268 262 N C -1.239 174.232 175.510 -0.065 0.000 0.991 262 N CA -0.209 52.819 53.050 -0.036 0.000 0.931 262 N CB 2.042 40.477 38.487 -0.088 0.000 1.130 262 N HN 0.540 nan 8.380 nan 0.000 0.493 263 L N 2.249 123.496 121.223 0.041 0.000 2.301 263 L HA 0.425 4.769 4.340 0.005 0.000 0.278 263 L C -0.445 176.455 176.870 0.050 0.000 1.022 263 L CA -0.858 53.995 54.840 0.022 0.000 0.854 263 L CB 1.274 43.370 42.059 0.061 0.000 1.226 263 L HN 0.078 nan 8.230 nan 0.000 0.429 264 V N 1.271 121.176 119.914 -0.015 0.000 2.370 264 V HA 0.255 4.378 4.120 0.005 0.000 0.279 264 V C -0.310 175.890 176.094 0.175 0.000 1.029 264 V CA -0.452 61.908 62.300 0.099 0.000 0.870 264 V CB 1.764 33.665 31.823 0.130 0.000 0.984 264 V HN 0.544 nan 8.190 nan 0.000 0.451 265 D N 5.081 125.587 120.400 0.177 0.000 2.443 265 D HA 0.400 5.043 4.640 0.005 0.000 0.221 265 D C -0.107 176.323 176.300 0.218 0.000 1.097 265 D CA -0.152 53.947 54.000 0.164 0.000 0.865 265 D CB 0.773 41.642 40.800 0.115 0.000 1.034 265 D HN 0.386 nan 8.370 nan 0.000 0.511 266 L N 1.678 123.044 121.223 0.239 0.000 2.466 266 L HA 0.426 4.769 4.340 0.005 0.000 0.257 266 L C 1.187 178.204 176.870 0.245 0.000 1.189 266 L CA -0.880 54.162 54.840 0.337 0.000 0.813 266 L CB 0.574 42.780 42.059 0.245 0.000 1.118 266 L HN 0.345 nan 8.230 nan 0.000 0.471 267 A N 0.859 123.867 122.820 0.314 0.000 2.466 267 A HA 0.402 4.725 4.320 0.005 0.000 0.238 267 A C 0.638 178.192 177.584 -0.050 0.000 1.074 267 A CA 0.108 52.151 52.037 0.010 0.000 0.774 267 A CB -0.125 18.759 19.000 -0.193 0.000 1.015 267 A HN 0.811 nan 8.150 nan 0.000 0.498 268 G N 0.036 108.792 108.800 -0.074 0.000 2.321 268 G HA2 0.313 4.276 3.960 0.005 0.000 0.237 268 G HA3 0.313 4.276 3.960 0.005 0.000 0.237 268 G C 0.978 175.767 174.900 -0.184 0.000 1.282 268 G CA 0.430 45.452 45.100 -0.130 0.000 0.886 268 G HN 1.566 nan 8.290 nan 0.000 0.528 269 S N 0.527 116.042 115.700 -0.308 0.000 2.524 269 S HA -0.016 4.457 4.470 0.005 0.000 0.215 269 S C 1.665 176.156 174.600 -0.181 0.000 0.986 269 S CA 0.700 58.679 58.200 -0.368 0.000 0.911 269 S CB 0.148 62.816 63.200 -0.888 0.000 0.805 269 S HN 0.749 nan 8.310 nan 0.000 0.501 270 E N 2.393 122.514 120.200 -0.131 0.000 2.476 270 E HA -0.213 4.140 4.350 0.005 0.000 0.206 270 E C -0.010 176.566 176.600 -0.039 0.000 1.079 270 E CA 0.940 57.302 56.400 -0.064 0.000 0.891 270 E CB -1.555 28.115 29.700 -0.050 0.000 0.821 270 E HN 0.712 nan 8.360 nan 0.000 0.572 287 N N 0.859 119.529 118.700 -0.050 0.000 2.412 287 N HA 0.145 4.888 4.740 0.005 0.000 0.184 287 N C 1.787 177.294 175.510 -0.006 0.000 1.101 287 N CA 0.151 53.179 53.050 -0.036 0.000 0.881 287 N CB 0.410 38.855 38.487 -0.069 0.000 0.969 287 N HN 0.271 nan 8.380 nan 0.000 0.459 288 I N 0.981 121.539 120.570 -0.019 0.000 2.260 288 I HA -0.110 4.064 4.170 0.005 0.000 0.237 288 I C 2.122 178.285 176.117 0.077 0.000 1.075 288 I CA 0.592 61.913 61.300 0.034 0.000 1.376 288 I CB -1.337 36.639 38.000 -0.039 0.000 1.107 288 I HN 0.121 nan 8.210 nan 0.000 0.420 289 N N 1.263 119.989 118.700 0.044 0.000 2.165 289 N HA -0.366 4.377 4.740 0.005 0.000 0.200 289 N C 1.880 177.435 175.510 0.075 0.000 0.991 289 N CA 3.207 56.291 53.050 0.057 0.000 0.904 289 N CB -0.190 38.318 38.487 0.035 0.000 1.068 289 N HN 0.573 nan 8.380 nan 0.000 0.530 290 Q N 0.457 120.290 119.800 0.055 0.000 1.975 290 Q HA -0.179 4.164 4.340 0.005 0.000 0.205 290 Q C 2.427 178.469 176.000 0.069 0.000 0.990 290 Q CA 3.060 58.894 55.803 0.052 0.000 0.845 290 Q CB -1.537 27.220 28.738 0.031 0.000 0.913 290 Q HN 0.804 nan 8.270 nan 0.000 0.420 291 S N 0.383 116.140 115.700 0.096 0.000 2.383 291 S HA -0.089 4.384 4.470 0.005 0.000 0.229 291 S C 2.143 176.790 174.600 0.079 0.000 1.030 291 S CA 1.555 59.820 58.200 0.107 0.000 1.002 291 S CB -0.460 62.874 63.200 0.222 0.000 0.829 291 S HN 0.573 nan 8.310 nan 0.000 0.467 292 L N 0.469 121.773 121.223 0.135 0.000 2.156 292 L HA 0.058 4.402 4.340 0.005 0.000 0.208 292 L C 2.556 179.563 176.870 0.229 0.000 1.095 292 L CA 0.848 55.784 54.840 0.161 0.000 0.770 292 L CB -0.552 41.630 42.059 0.205 0.000 0.914 292 L HN 0.305 nan 8.230 nan 0.000 0.439 293 L N -1.038 120.289 121.223 0.173 0.000 2.072 293 L HA -0.140 4.203 4.340 0.005 0.000 0.205 293 L C 2.614 179.498 176.870 0.022 0.000 1.079 293 L CA 1.203 56.119 54.840 0.127 0.000 0.752 293 L CB -0.862 41.251 42.059 0.090 0.000 0.906 293 L HN 0.187 nan 8.230 nan 0.000 0.436 294 T N 0.550 115.111 114.554 0.012 0.000 2.684 294 T HA -0.228 4.126 4.350 0.005 0.000 0.267 294 T C 1.849 176.501 174.700 -0.080 0.000 1.036 294 T CA 1.673 63.752 62.100 -0.034 0.000 1.148 294 T CB -0.326 68.533 68.868 -0.014 0.000 0.863 294 T HN 0.138 nan 8.240 nan 0.000 0.436 295 L N 1.502 122.685 121.223 -0.066 0.000 2.012 295 L HA 0.022 4.365 4.340 0.005 0.000 0.210 295 L C 2.564 179.323 176.870 -0.185 0.000 1.073 295 L CA 2.267 57.025 54.840 -0.136 0.000 0.748 295 L CB -1.265 40.682 42.059 -0.187 0.000 0.891 295 L HN 0.289 nan 8.230 nan 0.000 0.431 296 G N -0.890 107.809 108.800 -0.169 0.000 2.440 296 G HA2 -0.270 3.693 3.960 0.005 0.000 0.218 296 G HA3 -0.270 3.693 3.960 0.005 0.000 0.218 296 G C 1.756 176.468 174.900 -0.314 0.000 1.154 296 G CA 0.826 45.679 45.100 -0.413 0.000 0.767 296 G HN 0.431 nan 8.290 nan 0.000 0.552 297 R N -0.341 120.028 120.500 -0.217 0.000 2.115 297 R HA 0.034 4.377 4.340 0.005 0.000 0.230 297 R C 2.630 178.797 176.300 -0.221 0.000 1.111 297 R CA 0.824 56.810 56.100 -0.190 0.000 0.976 297 R CB -0.333 29.886 30.300 -0.135 0.000 0.870 297 R HN 0.314 nan 8.270 nan 0.000 0.445 298 V N 1.311 121.078 119.914 -0.245 0.000 2.307 298 V HA -0.235 3.888 4.120 0.005 0.000 0.245 298 V C 2.285 178.232 176.094 -0.245 0.000 1.045 298 V CA 1.456 63.566 62.300 -0.316 0.000 1.024 298 V CB -0.328 31.300 31.823 -0.325 0.000 0.651 298 V HN 0.230 nan 8.190 nan 0.000 0.449 299 I N 0.304 120.752 120.570 -0.202 0.000 2.179 299 I HA -0.202 3.971 4.170 0.005 0.000 0.242 299 I C 2.585 178.609 176.117 -0.154 0.000 1.088 299 I CA 1.962 63.170 61.300 -0.154 0.000 1.357 299 I CB -1.729 36.169 38.000 -0.170 0.000 1.051 299 I HN 0.338 nan 8.210 nan 0.000 0.409 300 T N 1.591 116.030 114.554 -0.191 0.000 2.665 300 T HA -0.178 4.176 4.350 0.005 0.000 0.268 300 T C 2.011 176.629 174.700 -0.137 0.000 1.035 300 T CA 1.754 63.753 62.100 -0.168 0.000 1.151 300 T CB -0.393 68.364 68.868 -0.184 0.000 0.862 300 T HN 0.471 nan 8.240 nan 0.000 0.438 301 A N 0.725 123.452 122.820 -0.155 0.000 2.019 301 A HA 0.054 4.377 4.320 0.005 0.000 0.219 301 A C 2.205 179.722 177.584 -0.113 0.000 1.164 301 A CA 1.109 53.061 52.037 -0.143 0.000 0.644 301 A CB -0.667 18.212 19.000 -0.201 0.000 0.805 301 A HN 0.514 nan 8.150 nan 0.000 0.449 302 L N -1.180 119.979 121.223 -0.107 0.000 2.375 302 L HA -0.014 4.330 4.340 0.005 0.000 0.215 302 L C 2.177 179.022 176.870 -0.042 0.000 1.108 302 L CA 0.235 55.041 54.840 -0.057 0.000 0.830 302 L CB -0.036 42.004 42.059 -0.031 0.000 0.959 302 L HN 0.211 nan 8.230 nan 0.000 0.457 303 V N -0.674 119.205 119.914 -0.058 0.000 2.446 303 V HA -0.094 4.029 4.120 0.005 0.000 0.244 303 V C 1.901 177.964 176.094 -0.051 0.000 1.039 303 V CA 1.179 63.448 62.300 -0.051 0.000 1.045 303 V CB -0.235 31.549 31.823 -0.064 0.000 0.681 303 V HN 0.386 nan 8.190 nan 0.000 0.459 304 E N 0.219 120.382 120.200 -0.062 0.000 2.476 304 E HA 0.067 4.420 4.350 0.005 0.000 0.191 304 E C 0.226 176.800 176.600 -0.042 0.000 1.064 304 E CA -0.252 56.114 56.400 -0.055 0.000 0.866 304 E CB -0.154 29.507 29.700 -0.065 0.000 0.952 304 E HN 0.468 nan 8.360 nan 0.000 0.492 305 R N 1.558 122.036 120.500 -0.037 0.000 3.109 305 R HA -0.143 4.200 4.340 0.005 0.000 0.241 305 R C -0.038 176.248 176.300 -0.023 0.000 0.882 305 R CA 1.031 57.116 56.100 -0.025 0.000 0.604 305 R CB -2.084 28.206 30.300 -0.016 0.000 1.040 305 R HN 0.239 nan 8.270 nan 0.000 0.480 306 T N -2.800 111.733 114.554 -0.035 0.000 2.767 306 T HA 0.413 4.766 4.350 0.005 0.000 0.288 306 T C -1.002 173.688 174.700 -0.016 0.000 0.963 306 T CA -2.099 59.985 62.100 -0.026 0.000 1.019 306 T CB 1.807 70.653 68.868 -0.037 0.000 0.923 306 T HN -0.140 nan 8.240 nan 0.000 0.468 307 P HA -0.208 nan 4.420 nan 0.000 0.214 307 P C 0.450 177.790 177.300 0.066 0.000 1.172 307 P CA 1.293 64.417 63.100 0.040 0.000 0.925 307 P CB -0.103 31.626 31.700 0.048 0.000 0.793 308 H N 0.170 119.232 119.070 -0.013 0.000 2.820 308 H HA 0.284 4.843 4.556 0.005 0.000 0.278 308 H C -0.909 174.384 175.328 -0.058 0.000 1.142 308 H CA -0.636 55.402 56.048 -0.015 0.000 1.346 308 H CB 0.246 30.001 29.762 -0.012 0.000 1.438 308 H HN -0.132 nan 8.280 nan 0.000 0.473 309 V N 7.286 126.893 119.914 -0.511 0.000 2.383 309 V HA 0.280 4.403 4.120 0.005 0.000 0.275 309 V C -2.325 173.267 176.094 -0.837 0.000 1.036 309 V CA -1.960 59.956 62.300 -0.642 0.000 0.889 309 V CB 1.424 32.923 31.823 -0.540 0.000 0.985 309 V HN 0.653 nan 8.190 nan 0.000 0.459 310 P HA 0.178 nan 4.420 nan 0.000 0.249 310 P C 0.182 177.355 177.300 -0.211 0.000 1.686 310 P CA 0.243 63.104 63.100 -0.398 0.000 0.873 310 P CB -0.473 31.110 31.700 -0.194 0.000 1.828 311 Y N 0.330 120.572 120.300 -0.098 0.000 2.139 311 Y HA -0.274 4.279 4.550 0.005 0.000 0.282 311 Y C 2.487 178.383 175.900 -0.007 0.000 1.179 311 Y CA 1.145 59.222 58.100 -0.037 0.000 1.161 311 Y CB -0.394 38.052 38.460 -0.024 0.000 0.970 311 Y HN 0.043 nan 8.280 nan 0.000 0.511 312 R N 0.532 121.133 120.500 0.168 0.000 2.120 312 R HA -0.148 4.196 4.340 0.005 0.000 0.234 312 R C 1.694 178.038 176.300 0.073 0.000 1.123 312 R CA 1.219 57.386 56.100 0.113 0.000 0.975 312 R CB -0.519 29.848 30.300 0.113 0.000 0.866 312 R HN 0.543 nan 8.270 nan 0.000 0.446 313 E N 0.849 121.086 120.200 0.060 0.000 2.515 313 E HA -0.070 4.283 4.350 0.005 0.000 0.201 313 E C 0.225 176.842 176.600 0.030 0.000 1.071 313 E CA 0.475 56.899 56.400 0.041 0.000 0.880 313 E CB 0.149 29.869 29.700 0.034 0.000 0.828 313 E HN 0.205 nan 8.360 nan 0.000 0.540 314 S N -1.366 114.355 115.700 0.036 0.000 2.570 314 S HA 0.271 4.745 4.470 0.005 0.000 0.270 314 S C 0.449 175.074 174.600 0.043 0.000 1.149 314 S CA -1.056 57.165 58.200 0.035 0.000 0.837 314 S CB 1.884 65.103 63.200 0.032 0.000 1.124 314 S HN -0.184 nan 8.310 nan 0.000 0.465 315 K N 0.587 121.010 120.400 0.038 0.000 2.025 315 K HA -0.044 4.279 4.320 0.005 0.000 0.207 315 K C 1.901 178.534 176.600 0.055 0.000 1.049 315 K CA 1.174 57.482 56.287 0.034 0.000 0.933 315 K CB -0.842 31.673 32.500 0.024 0.000 0.714 315 K HN 0.546 nan 8.250 nan 0.000 0.438 316 L N 2.022 123.284 121.223 0.064 0.000 1.990 316 L HA -0.212 4.132 4.340 0.005 0.000 0.213 316 L C 2.445 179.370 176.870 0.092 0.000 1.072 316 L CA 2.554 57.431 54.840 0.062 0.000 0.755 316 L CB -1.083 40.958 42.059 -0.031 0.000 0.889 316 L HN 0.407 nan 8.230 nan 0.000 0.432 317 T N -3.429 111.178 114.554 0.088 0.000 2.942 317 T HA -0.144 4.209 4.350 0.005 0.000 0.265 317 T C 2.081 176.900 174.700 0.199 0.000 1.062 317 T CA 0.967 63.156 62.100 0.148 0.000 1.139 317 T CB -0.457 68.467 68.868 0.094 0.000 0.883 317 T HN 0.378 nan 8.240 nan 0.000 0.468 318 R N 0.683 121.263 120.500 0.133 0.000 2.075 318 R HA 0.130 4.473 4.340 0.005 0.000 0.232 318 R C 2.427 178.761 176.300 0.056 0.000 1.126 318 R CA 1.194 57.353 56.100 0.099 0.000 0.963 318 R CB -0.453 29.886 30.300 0.065 0.000 0.858 318 R HN 0.433 nan 8.270 nan 0.000 0.435 319 I N 0.654 121.258 120.570 0.057 0.000 2.361 319 I HA -0.269 3.904 4.170 0.005 0.000 0.251 319 I C 1.472 177.615 176.117 0.044 0.000 1.133 319 I CA 1.209 62.534 61.300 0.042 0.000 1.413 319 I CB 0.089 38.117 38.000 0.047 0.000 1.073 319 I HN 0.244 nan 8.210 nan 0.000 0.424 320 L N -0.318 120.954 121.223 0.081 0.000 2.640 320 L HA 0.069 4.413 4.340 0.005 0.000 0.230 320 L C 2.145 179.054 176.870 0.065 0.000 1.123 320 L CA 0.028 54.919 54.840 0.086 0.000 0.900 320 L CB -0.198 41.958 42.059 0.163 0.000 1.146 320 L HN 0.239 nan 8.230 nan 0.000 0.484 321 Q N 0.752 120.554 119.800 0.004 0.000 2.197 321 Q HA -0.280 4.063 4.340 0.005 0.000 0.207 321 Q C 1.598 177.452 176.000 -0.243 0.000 0.984 321 Q CA 1.865 57.522 55.803 -0.242 0.000 0.869 321 Q CB 0.134 28.599 28.738 -0.455 0.000 0.906 321 Q HN 0.396 nan 8.270 nan 0.000 0.426 322 D N -0.815 119.511 120.400 -0.123 0.000 2.219 322 D HA -0.038 4.605 4.640 0.005 0.000 0.205 322 D C 0.990 177.264 176.300 -0.043 0.000 0.970 322 D CA 0.818 54.766 54.000 -0.087 0.000 0.851 322 D CB 0.140 40.908 40.800 -0.054 0.000 0.943 322 D HN 0.122 nan 8.370 nan 0.000 0.488 323 S N -0.905 114.785 115.700 -0.018 0.000 2.540 323 S HA 0.233 4.706 4.470 0.005 0.000 0.218 323 S C 1.560 176.182 174.600 0.037 0.000 0.977 323 S CA -0.244 57.959 58.200 0.005 0.000 0.918 323 S CB 0.763 63.958 63.200 -0.009 0.000 0.806 323 S HN 0.226 nan 8.310 nan 0.000 0.496 324 L N 0.204 121.464 121.223 0.062 0.000 2.749 324 L HA 0.340 4.683 4.340 0.005 0.000 0.242 324 L C 1.282 178.232 176.870 0.135 0.000 1.103 324 L CA -0.183 54.746 54.840 0.149 0.000 0.906 324 L CB -0.032 42.215 42.059 0.312 0.000 1.228 324 L HN 0.244 nan 8.230 nan 0.000 0.517 325 G N 0.317 109.122 108.800 0.008 0.000 2.367 325 G HA2 0.380 4.343 3.960 0.005 0.000 0.282 325 G HA3 0.380 4.343 3.960 0.005 0.000 0.282 325 G C 0.970 175.883 174.900 0.021 0.000 1.140 325 G CA 0.574 45.661 45.100 -0.022 0.000 1.088 325 G HN 0.354 nan 8.290 nan 0.000 0.431 326 G N 2.388 111.220 108.800 0.052 0.000 2.646 326 G HA2 -0.036 3.927 3.960 0.005 0.000 0.324 326 G HA3 -0.036 3.927 3.960 0.005 0.000 0.324 326 G C 1.030 175.934 174.900 0.006 0.000 1.195 326 G CA 1.346 46.464 45.100 0.029 0.000 0.976 326 G HN 1.772 nan 8.290 nan 0.000 0.546 327 R N 1.472 121.969 120.500 -0.004 0.000 2.441 327 R HA 0.623 4.966 4.340 0.005 0.000 0.300 327 R C 0.838 177.087 176.300 -0.085 0.000 1.284 327 R CA 1.786 57.853 56.100 -0.055 0.000 1.069 327 R CB -0.995 29.281 30.300 -0.040 0.000 1.087 327 R HN 2.105 nan 8.270 nan 0.000 0.519 328 T N -2.158 112.338 114.554 -0.097 0.000 2.671 328 T HA 0.624 4.977 4.350 0.005 0.000 0.300 328 T C -0.743 173.902 174.700 -0.092 0.000 1.238 328 T CA -0.988 61.060 62.100 -0.087 0.000 1.020 328 T CB 1.283 70.145 68.868 -0.010 0.000 1.503 328 T HN 0.510 nan 8.240 nan 0.000 0.497 329 R N 0.555 121.017 120.500 -0.064 0.000 2.393 329 R HA 0.648 4.992 4.340 0.005 0.000 0.315 329 R C -1.007 175.284 176.300 -0.015 0.000 0.952 329 R CA -0.640 55.434 56.100 -0.042 0.000 0.842 329 R CB 1.986 32.256 30.300 -0.051 0.000 1.163 329 R HN 0.747 nan 8.270 nan 0.000 0.450 330 T N 0.895 115.457 114.554 0.013 0.000 2.807 330 T HA 0.290 4.643 4.350 0.005 0.000 0.279 330 T C -0.597 174.146 174.700 0.071 0.000 0.993 330 T CA -0.485 61.643 62.100 0.047 0.000 0.970 330 T CB 1.754 70.687 68.868 0.108 0.000 0.950 330 T HN 0.388 nan 8.240 nan 0.000 0.441 331 S N 2.837 118.583 115.700 0.077 0.000 2.557 331 S HA 0.700 5.174 4.470 0.005 0.000 0.291 331 S C -0.954 173.761 174.600 0.191 0.000 1.116 331 S CA -0.762 57.501 58.200 0.105 0.000 0.992 331 S CB 0.256 63.491 63.200 0.058 0.000 1.028 331 S HN 0.571 nan 8.310 nan 0.000 0.484 332 I N 5.252 125.945 120.570 0.205 0.000 2.355 332 I HA 0.451 4.624 4.170 0.005 0.000 0.288 332 I C -0.556 175.655 176.117 0.156 0.000 0.999 332 I CA -0.501 60.944 61.300 0.242 0.000 1.163 332 I CB 1.560 39.663 38.000 0.173 0.000 1.316 332 I HN 0.542 nan 8.210 nan 0.000 0.454 333 I N 6.152 126.823 120.570 0.168 0.000 2.291 333 I HA 0.375 4.549 4.170 0.005 0.000 0.290 333 I C 0.554 176.744 176.117 0.122 0.000 1.050 333 I CA -0.296 61.080 61.300 0.125 0.000 1.245 333 I CB 1.011 39.073 38.000 0.105 0.000 1.405 333 I HN 0.643 nan 8.210 nan 0.000 0.478 334 A N 5.294 128.148 122.820 0.056 0.000 2.343 334 A HA 0.478 4.801 4.320 0.005 0.000 0.305 334 A C 0.528 178.128 177.584 0.027 0.000 1.308 334 A CA -0.410 51.667 52.037 0.067 0.000 0.949 334 A CB -0.180 18.794 19.000 -0.044 0.000 1.148 334 A HN 0.713 nan 8.150 nan 0.000 0.545 335 T N 0.999 115.581 114.554 0.047 0.000 2.845 335 T HA 0.666 5.019 4.350 0.005 0.000 0.288 335 T C -0.026 174.666 174.700 -0.013 0.000 0.980 335 T CA -0.416 61.695 62.100 0.018 0.000 1.071 335 T CB 0.515 69.395 68.868 0.020 0.000 0.941 335 T HN 0.927 nan 8.240 nan 0.000 0.487 336 I N -0.978 119.582 120.570 -0.017 0.000 2.969 336 I HA 0.771 4.944 4.170 0.005 0.000 0.307 336 I C -0.304 175.781 176.117 -0.054 0.000 1.149 336 I CA -1.217 60.063 61.300 -0.033 0.000 1.008 336 I CB 2.275 40.264 38.000 -0.020 0.000 1.232 336 I HN 0.664 nan 8.210 nan 0.000 0.435 337 S N 2.344 117.995 115.700 -0.082 0.000 2.616 337 S HA 0.616 5.090 4.470 0.005 0.000 0.277 337 S C -1.952 172.551 174.600 -0.162 0.000 1.234 337 S CA -1.376 56.738 58.200 -0.143 0.000 1.028 337 S CB 1.238 64.340 63.200 -0.164 0.000 0.988 337 S HN 0.641 nan 8.310 nan 0.000 0.522 338 P HA 0.267 nan 4.420 nan 0.000 0.239 338 P C -0.221 176.889 177.300 -0.317 0.000 1.188 338 P CA 0.173 63.128 63.100 -0.242 0.000 0.794 338 P CB 0.015 31.576 31.700 -0.232 0.000 0.937 339 A N 0.401 122.899 122.820 -0.536 0.000 2.327 339 A HA 0.385 4.708 4.320 0.005 0.000 0.283 339 A C 1.653 179.179 177.584 -0.096 0.000 1.127 339 A CA 0.177 51.975 52.037 -0.398 0.000 0.810 339 A CB 0.302 18.971 19.000 -0.552 0.000 1.066 339 A HN 0.123 nan 8.150 nan 0.000 0.492 340 S N 2.091 117.819 115.700 0.047 0.000 2.400 340 S HA -0.213 4.260 4.470 0.005 0.000 0.232 340 S C 1.710 176.336 174.600 0.044 0.000 1.025 340 S CA 1.576 59.825 58.200 0.082 0.000 0.993 340 S CB -0.655 62.653 63.200 0.181 0.000 0.808 340 S HN 1.036 nan 8.310 nan 0.000 0.478 341 L N 2.193 123.432 121.223 0.027 0.000 2.129 341 L HA 0.037 4.380 4.340 0.005 0.000 0.212 341 L C 0.843 177.705 176.870 -0.014 0.000 1.087 341 L CA 1.731 56.577 54.840 0.010 0.000 0.757 341 L CB -0.822 41.236 42.059 -0.002 0.000 0.896 341 L HN 0.307 nan 8.230 nan 0.000 0.434 342 N N -0.533 118.143 118.700 -0.040 0.000 2.401 342 N HA 0.059 4.802 4.740 0.005 0.000 0.264 342 N C 1.281 176.775 175.510 -0.028 0.000 1.238 342 N CA 0.048 53.071 53.050 -0.044 0.000 0.889 342 N CB 0.617 39.059 38.487 -0.076 0.000 1.196 342 N HN 0.250 nan 8.380 nan 0.000 0.511 343 L N 1.253 122.473 121.223 -0.005 0.000 2.017 343 L HA -0.073 4.271 4.340 0.005 0.000 0.208 343 L C 2.115 178.997 176.870 0.021 0.000 1.073 343 L CA 2.046 56.895 54.840 0.014 0.000 0.745 343 L CB -0.327 41.750 42.059 0.030 0.000 0.894 343 L HN -0.012 nan 8.230 nan 0.000 0.432 344 E N -0.375 119.836 120.200 0.019 0.000 2.077 344 E HA -0.218 4.136 4.350 0.005 0.000 0.193 344 E C 2.111 178.724 176.600 0.022 0.000 0.989 344 E CA 1.162 57.577 56.400 0.025 0.000 0.800 344 E CB -0.085 29.628 29.700 0.021 0.000 0.746 344 E HN 0.448 nan 8.360 nan 0.000 0.452 345 E N -0.772 119.430 120.200 0.004 0.000 2.208 345 E HA -0.054 4.299 4.350 0.005 0.000 0.193 345 E C 1.957 178.553 176.600 -0.005 0.000 0.988 345 E CA 1.094 57.489 56.400 -0.009 0.000 0.828 345 E CB -0.410 29.270 29.700 -0.034 0.000 0.763 345 E HN 0.230 nan 8.360 nan 0.000 0.478 346 T N 0.828 115.380 114.554 -0.002 0.000 2.737 346 T HA -0.042 4.311 4.350 0.005 0.000 0.265 346 T C 1.969 176.684 174.700 0.024 0.000 1.038 346 T CA 0.793 62.895 62.100 0.003 0.000 1.144 346 T CB -0.192 68.677 68.868 0.001 0.000 0.866 346 T HN 0.095 nan 8.240 nan 0.000 0.434 347 L N 0.907 122.158 121.223 0.048 0.000 2.046 347 L HA -0.102 4.241 4.340 0.005 0.000 0.208 347 L C 2.874 179.785 176.870 0.068 0.000 1.077 347 L CA 1.112 55.997 54.840 0.075 0.000 0.747 347 L CB -0.619 41.501 42.059 0.101 0.000 0.896 347 L HN 0.283 nan 8.230 nan 0.000 0.432 348 S N -0.830 114.913 115.700 0.072 0.000 2.370 348 S HA -0.212 4.261 4.470 0.005 0.000 0.226 348 S C 1.996 176.683 174.600 0.144 0.000 1.033 348 S CA 2.142 60.402 58.200 0.100 0.000 1.011 348 S CB -0.216 63.031 63.200 0.078 0.000 0.852 348 S HN 0.436 nan 8.310 nan 0.000 0.457 349 T N 2.389 117.012 114.554 0.115 0.000 2.777 349 T HA 0.093 4.446 4.350 0.005 0.000 0.266 349 T C 1.717 176.490 174.700 0.122 0.000 1.040 349 T CA 1.355 63.569 62.100 0.190 0.000 1.141 349 T CB -0.303 68.626 68.868 0.102 0.000 0.868 349 T HN 0.328 nan 8.240 nan 0.000 0.444 350 L N 0.620 121.829 121.223 -0.023 0.000 2.156 350 L HA -0.011 4.333 4.340 0.005 0.000 0.208 350 L C 2.842 179.561 176.870 -0.251 0.000 1.095 350 L CA 0.904 55.613 54.840 -0.218 0.000 0.770 350 L CB -0.392 41.380 42.059 -0.478 0.000 0.914 350 L HN 0.136 nan 8.230 nan 0.000 0.439 351 E N -0.394 119.761 120.200 -0.076 0.000 2.072 351 E HA -0.239 4.114 4.350 0.005 0.000 0.191 351 E C 1.980 178.667 176.600 0.145 0.000 0.985 351 E CA 1.259 57.717 56.400 0.097 0.000 0.801 351 E CB -0.286 29.502 29.700 0.147 0.000 0.750 351 E HN 0.458 nan 8.360 nan 0.000 0.452 352 Y N 1.406 121.710 120.300 0.008 0.000 2.145 352 Y HA -0.217 4.336 4.550 0.005 0.000 0.286 352 Y C 2.252 178.079 175.900 -0.122 0.000 1.145 352 Y CA 1.771 59.828 58.100 -0.072 0.000 1.148 352 Y CB -0.390 38.003 38.460 -0.112 0.000 0.981 352 Y HN 0.011 nan 8.280 nan 0.000 0.507 353 A N -0.687 122.224 122.820 0.151 0.000 1.902 353 A HA -0.268 4.055 4.320 0.005 0.000 0.217 353 A C 2.069 179.778 177.584 0.208 0.000 1.181 353 A CA 2.012 54.118 52.037 0.115 0.000 0.623 353 A CB -1.341 17.687 19.000 0.047 0.000 0.818 353 A HN 0.736 nan 8.150 nan 0.000 0.443 354 H N -0.686 118.489 119.070 0.175 0.000 2.423 354 H HA -0.010 4.549 4.556 0.005 0.000 0.297 354 H C 2.162 177.503 175.328 0.021 0.000 1.075 354 H CA 1.841 57.969 56.048 0.133 0.000 1.342 354 H CB -0.118 29.738 29.762 0.156 0.000 1.395 354 H HN 0.419 nan 8.280 nan 0.000 0.530 355 R N -0.316 120.118 120.500 -0.110 0.000 2.115 355 R HA -0.023 4.320 4.340 0.005 0.000 0.226 355 R C 2.298 178.438 176.300 -0.266 0.000 1.100 355 R CA 0.858 56.828 56.100 -0.215 0.000 0.980 355 R CB -0.197 29.997 30.300 -0.176 0.000 0.875 355 R HN 0.418 nan 8.270 nan 0.000 0.445 356 A N 0.948 123.594 122.820 -0.289 0.000 1.845 356 A HA -0.124 4.199 4.320 0.005 0.000 0.215 356 A C 1.059 178.542 177.584 -0.169 0.000 1.195 356 A CA 1.153 53.025 52.037 -0.274 0.000 0.616 356 A CB -0.062 18.763 19.000 -0.292 0.000 0.832 356 A HN 0.169 nan 8.150 nan 0.000 0.443 357 K N 0.859 121.195 120.400 -0.108 0.000 2.521 357 K HA 0.136 4.460 4.320 0.005 0.000 0.248 357 K C -1.173 175.343 176.600 -0.139 0.000 0.978 357 K CA -0.489 55.750 56.287 -0.080 0.000 0.947 357 K CB 0.352 32.855 32.500 0.004 0.000 1.165 357 K HN 0.313 nan 8.250 nan 0.000 0.445 358 N N 6.164 124.726 118.700 -0.231 0.000 2.508 358 N HA 0.101 4.845 4.740 0.005 0.000 0.253 358 N C -0.664 174.750 175.510 -0.161 0.000 1.145 358 N CA -0.004 52.827 53.050 -0.366 0.000 0.973 358 N CB 0.133 38.403 38.487 -0.362 0.000 1.305 358 N HN 0.550 nan 8.380 nan 0.000 0.506 359 I N 3.333 123.847 120.570 -0.093 0.000 2.365 359 I HA 0.192 4.365 4.170 0.005 0.000 0.291 359 I C 0.550 176.665 176.117 -0.002 0.000 1.004 359 I CA -0.778 60.498 61.300 -0.041 0.000 1.311 359 I CB 1.386 39.358 38.000 -0.047 0.000 1.401 359 I HN 0.147 nan 8.210 nan 0.000 0.491 360 L N 6.541 127.757 121.223 -0.011 0.000 2.313 360 L HA 0.166 4.509 4.340 0.005 0.000 0.282 360 L C 0.281 177.132 176.870 -0.031 0.000 1.092 360 L CA -0.324 54.512 54.840 -0.007 0.000 0.831 360 L CB 0.057 42.108 42.059 -0.013 0.000 1.159 360 L HN 0.546 nan 8.230 nan 0.000 0.442 361 N N 4.312 122.983 118.700 -0.048 0.000 2.315 361 N HA -0.049 4.694 4.740 0.005 0.000 0.270 361 N C -0.228 175.253 175.510 -0.049 0.000 1.329 361 N CA 0.487 53.495 53.050 -0.069 0.000 0.860 361 N CB 0.296 38.724 38.487 -0.098 0.000 1.095 361 N HN 0.459 nan 8.380 nan 0.000 0.487 362 K N 3.031 123.406 120.400 -0.043 0.000 2.180 362 K HA 0.239 4.562 4.320 0.005 0.000 0.251 362 K C -1.814 174.766 176.600 -0.032 0.000 1.014 362 K CA -1.114 55.154 56.287 -0.032 0.000 0.913 362 K CB -0.037 32.448 32.500 -0.025 0.000 1.008 362 K HN 0.404 nan 8.250 nan 0.000 0.490 363 P HA -0.043 nan 4.420 nan 0.000 0.266 363 P C -0.316 176.970 177.300 -0.023 0.000 1.193 363 P CA 0.308 63.394 63.100 -0.024 0.000 0.770 363 P CB 0.376 32.065 31.700 -0.019 0.000 0.836 364 E N 0.000 120.186 120.200 -0.024 0.000 2.725 364 E HA 0.000 4.353 4.350 0.005 0.000 0.291 364 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 364 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440