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 3fky_1_B DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.306 176.300 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.217 109.024 108.800 0.012 0.000 2.258 22 G HA2 -0.320 3.640 3.960 0.001 0.000 0.233 22 G HA3 -0.320 3.640 3.960 0.001 0.000 0.233 22 G C 0.272 175.178 174.900 0.009 0.000 1.006 22 G CA 0.274 45.380 45.100 0.009 0.000 0.620 22 G HN 0.354 nan 8.290 nan 0.000 0.511 23 R N -0.394 120.113 120.500 0.010 0.000 2.608 23 R HA 0.775 5.115 4.340 0.001 0.000 0.255 23 R C -0.296 176.016 176.300 0.020 0.000 1.086 23 R CA -0.731 55.375 56.100 0.009 0.000 1.125 23 R CB 0.774 31.077 30.300 0.004 0.000 1.193 23 R HN 0.141 nan 8.270 nan 0.000 0.553 24 I N 1.502 122.084 120.570 0.019 0.000 2.608 24 I HA 0.389 4.560 4.170 0.001 0.000 0.295 24 I C -0.418 175.725 176.117 0.044 0.000 1.049 24 I CA -0.987 60.335 61.300 0.036 0.000 1.063 24 I CB 1.969 39.987 38.000 0.030 0.000 1.248 24 I HN 0.474 nan 8.210 nan 0.000 0.424 25 I N 4.484 125.098 120.570 0.073 0.000 2.354 25 I HA 0.610 4.781 4.170 0.001 0.000 0.292 25 I C 0.087 176.285 176.117 0.136 0.000 0.989 25 I CA -0.729 60.627 61.300 0.094 0.000 1.188 25 I CB 1.796 39.860 38.000 0.107 0.000 1.342 25 I HN 0.597 nan 8.210 nan 0.000 0.457 26 A N 4.823 127.736 122.820 0.155 0.000 2.291 26 A HA 0.551 4.872 4.320 0.001 0.000 0.311 26 A C -0.531 177.262 177.584 0.350 0.000 1.224 26 A CA -0.492 51.686 52.037 0.234 0.000 0.821 26 A CB 0.944 20.096 19.000 0.255 0.000 1.172 26 A HN 0.700 nan 8.150 nan 0.000 0.494 27 E N 1.866 122.262 120.200 0.326 0.000 2.130 27 E HA 0.432 4.782 4.350 0.001 0.000 0.284 27 E C -1.562 175.268 176.600 0.383 0.000 1.018 27 E CA -0.043 56.569 56.400 0.354 0.000 0.817 27 E CB 0.203 30.062 29.700 0.265 0.000 1.078 27 E HN 0.486 nan 8.360 nan 0.000 0.396 28 Y N 3.087 123.569 120.300 0.302 0.000 2.336 28 Y HA 0.331 4.881 4.550 0.001 0.000 0.335 28 Y C -0.143 175.875 175.900 0.197 0.000 1.046 28 Y CA -0.662 57.633 58.100 0.324 0.000 1.198 28 Y CB 1.062 39.856 38.460 0.556 0.000 1.182 28 Y HN 0.236 nan 8.280 nan 0.000 0.502 29 V N 4.917 124.906 119.914 0.125 0.000 2.495 29 V HA 0.480 4.601 4.120 0.001 0.000 0.298 29 V C -0.731 175.396 176.094 0.054 0.000 1.031 29 V CA -0.993 61.209 62.300 -0.163 0.000 0.871 29 V CB 0.927 32.439 31.823 -0.518 0.000 0.988 29 V HN 0.846 nan 8.190 nan 0.000 0.432 30 W N 4.216 125.370 121.300 -0.243 0.000 3.039 30 W HA 0.880 5.540 4.660 0.001 0.000 0.354 30 W C -1.653 174.648 176.519 -0.364 0.000 1.206 30 W CA -1.231 55.955 57.345 -0.265 0.000 1.134 30 W CB 0.976 30.299 29.460 -0.229 0.000 1.493 30 W HN 0.364 nan 8.180 nan 0.000 0.591 31 I N 2.982 123.445 120.570 -0.178 0.000 2.412 31 I HA 0.243 4.413 4.170 0.001 0.000 0.296 31 I C -0.039 175.964 176.117 -0.190 0.000 0.987 31 I CA -0.770 60.274 61.300 -0.428 0.000 1.180 31 I CB 1.099 38.684 38.000 -0.692 0.000 1.340 31 I HN 0.518 nan 8.210 nan 0.000 0.455 32 D N 4.013 124.223 120.400 -0.317 0.000 2.567 32 D HA 0.204 4.844 4.640 0.001 0.000 0.275 32 D C 0.973 176.909 176.300 -0.605 0.000 1.195 32 D CA -0.669 53.160 54.000 -0.286 0.000 1.087 32 D CB 0.775 41.402 40.800 -0.289 0.000 1.165 32 D HN 0.566 nan 8.370 nan 0.000 0.609 33 G N -1.707 106.625 108.800 -0.779 0.000 3.088 33 G HA2 0.170 4.130 3.960 0.001 0.000 0.212 33 G HA3 0.170 4.130 3.960 0.001 0.000 0.212 33 G C 0.760 175.172 174.900 -0.814 0.000 1.173 33 G CA 0.917 45.077 45.100 -1.568 0.000 0.779 33 G HN 0.759 nan 8.290 nan 0.000 0.540 34 T N -3.529 110.747 114.554 -0.463 0.000 2.780 34 T HA 0.530 4.880 4.350 0.001 0.000 0.263 34 T C 1.275 175.863 174.700 -0.186 0.000 0.993 34 T CA 0.227 62.185 62.100 -0.237 0.000 1.010 34 T CB 1.523 70.296 68.868 -0.159 0.000 1.642 34 T HN 0.060 nan 8.240 nan 0.000 0.587 35 G N 0.566 109.320 108.800 -0.076 0.000 3.591 35 G HA2 0.378 4.338 3.960 0.001 0.000 0.282 35 G HA3 0.378 4.338 3.960 0.001 0.000 0.282 35 G C -0.302 174.608 174.900 0.017 0.000 1.238 35 G CA -0.589 44.514 45.100 0.005 0.000 0.993 35 G HN 0.656 nan 8.290 nan 0.000 0.542 36 N N -0.557 118.077 118.700 -0.110 0.000 2.457 36 N HA 0.602 5.342 4.740 0.001 0.000 0.290 36 N C -0.594 174.756 175.510 -0.267 0.000 1.232 36 N CA -0.825 52.130 53.050 -0.158 0.000 0.852 36 N CB 1.664 40.014 38.487 -0.228 0.000 1.313 36 N HN -0.205 nan 8.380 nan 0.000 0.522 37 L N 1.066 122.125 121.223 -0.272 0.000 2.418 37 L HA 0.496 4.837 4.340 0.001 0.000 0.265 37 L C 0.457 176.997 176.870 -0.550 0.000 1.143 37 L CA 0.007 54.625 54.840 -0.371 0.000 0.809 37 L CB 0.159 42.148 42.059 -0.117 0.000 1.124 37 L HN 0.496 nan 8.230 nan 0.000 0.456 38 R N 0.970 120.904 120.500 -0.943 0.000 2.837 38 R HA 0.736 5.076 4.340 0.001 0.000 0.271 38 R C -0.820 174.658 176.300 -1.370 0.000 0.993 38 R CA -0.639 54.745 56.100 -1.194 0.000 0.931 38 R CB 2.251 31.558 30.300 -1.656 0.000 1.206 38 R HN 0.795 nan 8.270 nan 0.000 0.474 39 S N 0.075 115.238 115.700 -0.896 0.000 2.547 39 S HA 0.645 5.116 4.470 0.001 0.000 0.270 39 S C -1.234 173.299 174.600 -0.111 0.000 1.150 39 S CA -1.002 56.917 58.200 -0.468 0.000 0.850 39 S CB 2.592 65.669 63.200 -0.205 0.000 1.118 39 S HN 0.629 nan 8.310 nan 0.000 0.461 40 K N 0.398 120.887 120.400 0.150 0.000 2.495 40 K HA 0.827 5.147 4.320 0.001 0.000 0.268 40 K C -0.347 176.478 176.600 0.375 0.000 1.008 40 K CA -1.190 55.211 56.287 0.190 0.000 0.882 40 K CB 1.594 34.142 32.500 0.081 0.000 1.443 40 K HN 0.873 nan 8.250 nan 0.000 0.447 41 G N 0.749 109.768 108.800 0.364 0.000 2.482 41 G HA2 0.666 4.627 3.960 0.001 0.000 0.317 41 G HA3 0.666 4.627 3.960 0.001 0.000 0.317 41 G C -1.220 173.864 174.900 0.308 0.000 1.241 41 G CA -1.054 44.258 45.100 0.354 0.000 0.967 41 G HN 0.719 nan 8.290 nan 0.000 0.482 42 R N -0.163 120.402 120.500 0.109 0.000 2.673 42 R HA 0.640 4.981 4.340 0.001 0.000 0.281 42 R C -0.919 175.337 176.300 -0.074 0.000 0.991 42 R CA -0.729 55.297 56.100 -0.123 0.000 0.896 42 R CB 1.292 31.192 30.300 -0.667 0.000 1.201 42 R HN 0.358 nan 8.270 nan 0.000 0.457 43 T N 3.430 117.942 114.554 -0.069 0.000 2.907 43 T HA 0.332 4.682 4.350 0.001 0.000 0.298 43 T C 0.151 174.803 174.700 -0.079 0.000 1.017 43 T CA -0.275 61.800 62.100 -0.042 0.000 1.118 43 T CB 0.500 69.352 68.868 -0.026 0.000 0.948 43 T HN 0.297 nan 8.240 nan 0.000 0.531 44 L N 2.523 123.718 121.223 -0.047 0.000 2.341 44 L HA 0.472 4.812 4.340 0.001 0.000 0.267 44 L C 1.221 178.070 176.870 -0.036 0.000 1.009 44 L CA -1.187 53.619 54.840 -0.056 0.000 0.819 44 L CB 1.741 43.773 42.059 -0.045 0.000 1.323 44 L HN 0.464 nan 8.230 nan 0.000 0.425 45 K N 1.035 121.411 120.400 -0.040 0.000 2.217 45 K HA -0.020 4.301 4.320 0.001 0.000 0.202 45 K C 0.311 176.900 176.600 -0.018 0.000 1.051 45 K CA 1.037 57.307 56.287 -0.028 0.000 0.952 45 K CB 0.106 32.588 32.500 -0.031 0.000 0.736 45 K HN 0.513 nan 8.250 nan 0.000 0.453 46 K N 0.460 120.848 120.400 -0.020 0.000 2.532 46 K HA 0.190 4.511 4.320 0.001 0.000 0.265 46 K C -0.821 175.772 176.600 -0.012 0.000 0.948 46 K CA -0.783 55.496 56.287 -0.013 0.000 0.842 46 K CB 2.161 34.651 32.500 -0.017 0.000 1.392 46 K HN -0.210 nan 8.250 nan 0.000 0.436 47 R N 3.019 123.518 120.500 -0.000 0.000 2.583 47 R HA 0.008 4.348 4.340 0.001 0.000 0.274 47 R C -0.269 176.024 176.300 -0.011 0.000 0.998 47 R CA -0.002 56.103 56.100 0.008 0.000 1.081 47 R CB 0.237 30.549 30.300 0.020 0.000 0.940 47 R HN 0.458 nan 8.270 nan 0.000 0.413 48 I N 4.348 124.905 120.570 -0.022 0.000 2.396 48 I HA 0.077 4.247 4.170 0.001 0.000 0.292 48 I C 1.320 177.428 176.117 -0.016 0.000 0.999 48 I CA 0.077 61.324 61.300 -0.087 0.000 1.310 48 I CB 1.527 39.374 38.000 -0.253 0.000 1.404 48 I HN 0.813 nan 8.210 nan 0.000 0.496 49 T N -0.033 114.510 114.554 -0.019 0.000 3.058 49 T HA 0.211 4.562 4.350 0.001 0.000 0.278 49 T C 0.373 175.128 174.700 0.091 0.000 0.974 49 T CA -0.188 61.950 62.100 0.063 0.000 0.893 49 T CB 0.148 69.037 68.868 0.035 0.000 1.138 49 T HN 0.609 nan 8.240 nan 0.000 0.529 50 S N 0.225 115.931 115.700 0.010 0.000 2.552 50 S HA 0.467 4.937 4.470 0.001 0.000 0.272 50 S C 0.618 175.173 174.600 -0.074 0.000 1.150 50 S CA -0.970 57.264 58.200 0.057 0.000 0.849 50 S CB 0.543 63.766 63.200 0.039 0.000 1.113 50 S HN 0.151 nan 8.310 nan 0.000 0.458 51 I N 0.868 121.462 120.570 0.039 0.000 2.399 51 I HA -0.170 4.000 4.170 0.001 0.000 0.254 51 I C 1.557 177.631 176.117 -0.071 0.000 1.146 51 I CA 1.280 62.556 61.300 -0.040 0.000 1.412 51 I CB -0.685 37.361 38.000 0.076 0.000 1.076 51 I HN 0.629 nan 8.210 nan 0.000 0.432 52 D N 1.185 121.562 120.400 -0.038 0.000 2.218 52 D HA -0.182 4.459 4.640 0.001 0.000 0.204 52 D C 2.163 178.432 176.300 -0.051 0.000 0.976 52 D CA 1.206 55.187 54.000 -0.032 0.000 0.853 52 D CB -0.185 40.604 40.800 -0.017 0.000 0.939 52 D HN 0.568 nan 8.370 nan 0.000 0.481 53 Q N -0.224 119.525 119.800 -0.085 0.000 2.378 53 Q HA 0.085 4.425 4.340 0.001 0.000 0.205 53 Q C 0.460 176.407 176.000 -0.090 0.000 0.954 53 Q CA 0.161 55.912 55.803 -0.087 0.000 0.901 53 Q CB 0.328 29.003 28.738 -0.105 0.000 0.981 53 Q HN 0.259 nan 8.270 nan 0.000 0.483 54 L N 3.560 124.719 121.223 -0.106 0.000 2.313 54 L HA 0.247 4.588 4.340 0.001 0.000 0.282 54 L C -1.960 174.926 176.870 0.027 0.000 1.092 54 L CA -1.931 52.876 54.840 -0.055 0.000 0.831 54 L CB 0.259 42.247 42.059 -0.119 0.000 1.159 54 L HN -0.045 nan 8.230 nan 0.000 0.442 55 P HA 0.103 nan 4.420 nan 0.000 0.275 55 P C -0.310 177.079 177.300 0.148 0.000 1.228 55 P CA -0.408 62.718 63.100 0.043 0.000 0.786 55 P CB 0.906 32.569 31.700 -0.061 0.000 0.927 56 E N 0.304 120.581 120.200 0.128 0.000 2.428 56 E HA 0.089 4.439 4.350 0.001 0.000 0.257 56 E C -0.717 176.045 176.600 0.271 0.000 1.197 56 E CA 0.446 56.974 56.400 0.213 0.000 0.974 56 E CB 0.317 30.115 29.700 0.164 0.000 0.976 56 E HN 0.429 nan 8.360 nan 0.000 0.463 57 W N 0.515 121.851 121.300 0.060 0.000 2.874 57 W HA 0.266 4.926 4.660 0.001 0.000 0.403 57 W C -1.482 174.960 176.519 -0.129 0.000 1.144 57 W CA -0.421 56.867 57.345 -0.094 0.000 1.175 57 W CB 0.466 29.737 29.460 -0.315 0.000 1.483 57 W HN 0.691 nan 8.180 nan 0.000 0.591 58 N N 0.668 119.180 118.700 -0.313 0.000 3.020 58 N HA 0.614 5.354 4.740 0.001 0.000 0.248 58 N C -1.520 173.583 175.510 -0.678 0.000 1.480 58 N CA -0.380 52.315 53.050 -0.592 0.000 0.874 58 N CB 2.615 40.630 38.487 -0.786 0.000 1.433 58 N HN 0.446 nan 8.380 nan 0.000 0.530 59 F N -2.150 117.369 119.950 -0.719 0.000 2.831 59 F HA 0.469 4.996 4.527 0.001 0.000 0.318 59 F C -1.335 174.237 175.800 -0.380 0.000 1.174 59 F CA -1.084 56.572 58.000 -0.574 0.000 0.918 59 F CB 0.753 39.357 39.000 -0.659 0.000 1.364 59 F HN 0.284 nan 8.300 nan 0.000 0.475 60 D N 0.986 121.350 120.400 -0.061 0.000 2.422 60 D HA 0.248 4.888 4.640 0.001 0.000 0.227 60 D C 1.262 177.561 176.300 -0.001 0.000 1.190 60 D CA 0.299 54.238 54.000 -0.102 0.000 0.905 60 D CB 1.136 41.924 40.800 -0.021 0.000 1.034 60 D HN 0.869 nan 8.370 nan 0.000 0.507 61 G N 2.350 110.994 108.800 -0.261 0.000 2.498 61 G HA2 -0.250 3.710 3.960 0.001 0.000 0.219 61 G HA3 -0.250 3.710 3.960 0.001 0.000 0.219 61 G C 1.429 176.345 174.900 0.027 0.000 1.119 61 G CA 0.986 46.027 45.100 -0.098 0.000 0.766 61 G HN 0.537 nan 8.290 nan 0.000 0.552 62 S N -0.103 115.586 115.700 -0.018 0.000 2.461 62 S HA 0.047 4.517 4.470 0.001 0.000 0.228 62 S C 2.088 176.699 174.600 0.018 0.000 1.005 62 S CA 1.192 59.386 58.200 -0.010 0.000 0.942 62 S CB -0.034 63.146 63.200 -0.033 0.000 0.776 62 S HN 0.134 nan 8.310 nan 0.000 0.514 63 S N 1.400 117.129 115.700 0.047 0.000 2.593 63 S HA 0.104 4.574 4.470 0.001 0.000 0.217 63 S C 1.339 175.964 174.600 0.042 0.000 0.966 63 S CA 0.716 58.940 58.200 0.041 0.000 0.914 63 S CB 0.173 63.402 63.200 0.047 0.000 0.776 63 S HN 0.902 nan 8.310 nan 0.000 0.523 64 T N -1.413 113.188 114.554 0.078 0.000 3.170 64 T HA 0.268 4.619 4.350 0.001 0.000 0.288 64 T C 0.219 174.902 174.700 -0.028 0.000 0.992 64 T CA -0.374 61.748 62.100 0.035 0.000 0.909 64 T CB -0.249 68.699 68.868 0.134 0.000 1.133 64 T HN 0.116 nan 8.240 nan 0.000 0.530 65 N N 1.688 120.382 118.700 -0.009 0.000 2.746 65 N HA -0.173 4.567 4.740 0.001 0.000 0.250 65 N C 0.272 175.789 175.510 0.012 0.000 1.055 65 N CA 1.030 54.065 53.050 -0.025 0.000 0.699 65 N CB -1.367 37.066 38.487 -0.090 0.000 0.919 65 N HN 0.841 nan 8.380 nan 0.000 0.548 66 Q N -1.879 117.976 119.800 0.092 0.000 2.143 66 Q HA 0.461 4.801 4.340 0.001 0.000 0.242 66 Q C 0.098 176.159 176.000 0.101 0.000 0.790 66 Q CA 0.558 56.482 55.803 0.202 0.000 0.954 66 Q CB 1.127 29.992 28.738 0.210 0.000 1.155 66 Q HN 0.442 nan 8.270 nan 0.000 0.474 67 A N 0.868 123.699 122.820 0.018 0.000 2.569 67 A HA 0.625 4.945 4.320 0.001 0.000 0.290 67 A C -2.458 175.066 177.584 -0.099 0.000 1.136 67 A CA -1.085 50.912 52.037 -0.068 0.000 0.710 67 A CB 0.920 19.844 19.000 -0.128 0.000 1.303 67 A HN -0.132 nan 8.150 nan 0.000 0.413 68 P HA 0.261 nan 4.420 nan 0.000 0.245 68 P C 0.664 177.822 177.300 -0.236 0.000 1.199 68 P CA 1.153 64.095 63.100 -0.263 0.000 0.807 68 P CB 0.787 32.184 31.700 -0.504 0.000 1.002 69 G N 0.025 108.682 108.800 -0.238 0.000 2.151 69 G HA2 -0.068 3.892 3.960 0.001 0.000 0.156 69 G HA3 -0.068 3.892 3.960 0.001 0.000 0.156 69 G C -0.181 174.756 174.900 0.062 0.000 1.017 69 G CA -0.110 44.960 45.100 -0.049 0.000 0.686 69 G HN 0.677 nan 8.290 nan 0.000 0.503 74 I N 2.248 122.350 120.570 -0.780 0.000 2.648 74 I HA 0.496 4.666 4.170 0.001 0.000 0.304 74 I C -0.488 175.111 176.117 -0.864 0.000 1.009 74 I CA -0.662 60.198 61.300 -0.733 0.000 1.114 74 I CB 1.223 38.739 38.000 -0.806 0.000 1.293 74 I HN 0.181 nan 8.210 nan 0.000 0.449 75 Y N 4.260 124.359 120.300 -0.334 0.000 2.420 75 Y HA 0.632 5.182 4.550 0.001 0.000 0.334 75 Y C -0.499 175.382 175.900 -0.032 0.000 1.094 75 Y CA -0.671 57.333 58.100 -0.160 0.000 1.126 75 Y CB 1.231 39.654 38.460 -0.061 0.000 1.217 75 Y HN 0.205 nan 8.280 nan 0.000 0.462 76 L N 3.553 124.877 121.223 0.169 0.000 2.294 76 L HA 0.464 4.804 4.340 0.001 0.000 0.283 76 L C -0.615 176.432 176.870 0.295 0.000 1.015 76 L CA -0.590 54.381 54.840 0.218 0.000 0.831 76 L CB 1.089 43.274 42.059 0.211 0.000 1.217 76 L HN 0.466 nan 8.230 nan 0.000 0.420 77 K N 4.806 125.368 120.400 0.271 0.000 2.281 77 K HA 0.365 4.685 4.320 0.001 0.000 0.272 77 K C -2.410 174.293 176.600 0.172 0.000 1.048 77 K CA -1.762 54.637 56.287 0.186 0.000 0.898 77 K CB 1.167 33.706 32.500 0.066 0.000 1.128 77 K HN 0.153 nan 8.250 nan 0.000 0.460 78 P HA -0.106 nan 4.420 nan 0.000 0.262 78 P C -0.054 177.286 177.300 0.066 0.000 1.182 78 P CA 0.127 63.253 63.100 0.043 0.000 0.761 78 P CB 0.902 32.599 31.700 -0.005 0.000 0.795 79 V N 2.150 122.109 119.914 0.074 0.000 3.251 79 V HA 0.438 4.558 4.120 0.001 0.000 0.239 79 V C 0.471 176.617 176.094 0.088 0.000 1.332 79 V CA 1.204 63.567 62.300 0.104 0.000 1.224 79 V CB 0.488 32.397 31.823 0.144 0.000 1.004 79 V HN 0.666 nan 8.190 nan 0.000 0.464 80 A N -0.082 122.780 122.820 0.070 0.000 2.606 80 A HA 0.824 5.144 4.320 0.001 0.000 0.293 80 A C -1.760 175.780 177.584 -0.074 0.000 1.082 80 A CA -0.412 51.602 52.037 -0.038 0.000 0.685 80 A CB 1.710 20.703 19.000 -0.012 0.000 1.284 80 A HN 0.582 nan 8.150 nan 0.000 0.408 81 Y N -1.320 118.656 120.300 -0.540 0.000 2.571 81 Y HA 0.861 5.411 4.550 0.001 0.000 0.341 81 Y C -1.707 173.791 175.900 -0.669 0.000 1.076 81 Y CA -1.621 56.230 58.100 -0.415 0.000 1.029 81 Y CB 0.878 39.228 38.460 -0.184 0.000 1.308 81 Y HN 0.702 nan 8.280 nan 0.000 0.461 82 Y N 0.312 120.637 120.300 0.042 0.000 2.625 82 Y HA 0.647 5.197 4.550 0.001 0.000 0.338 82 Y C -2.774 173.219 175.900 0.155 0.000 1.123 82 Y CA -2.995 55.105 58.100 0.001 0.000 1.046 82 Y CB 1.923 40.446 38.460 0.105 0.000 1.299 82 Y HN 0.391 nan 8.280 nan 0.000 0.464 83 P HA -0.025 nan 4.420 nan 0.000 0.268 83 P C -0.666 176.893 177.300 0.432 0.000 1.204 83 P CA 0.119 63.384 63.100 0.276 0.000 0.768 83 P CB 0.575 32.282 31.700 0.013 0.000 0.842 84 D N 4.661 125.301 120.400 0.399 0.000 2.336 84 D HA 0.075 4.716 4.640 0.001 0.000 0.249 84 D C -1.556 174.782 176.300 0.064 0.000 1.213 84 D CA -1.982 52.213 54.000 0.326 0.000 0.870 84 D CB 0.737 41.726 40.800 0.314 0.000 1.076 84 D HN 0.145 nan 8.370 nan 0.000 0.483 85 P HA -0.030 nan 4.420 nan 0.000 0.226 85 P C 0.820 177.580 177.300 -0.899 0.000 1.153 85 P CA 0.759 63.283 63.100 -0.959 0.000 0.777 85 P CB 0.096 31.004 31.700 -1.321 0.000 0.794 86 F N -0.408 119.410 119.950 -0.219 0.000 2.222 86 F HA 0.159 4.686 4.527 0.001 0.000 0.285 86 F C 2.476 178.223 175.800 -0.088 0.000 1.068 86 F CA 0.727 58.643 58.000 -0.139 0.000 1.265 86 F CB -0.929 38.040 39.000 -0.052 0.000 1.087 86 F HN -0.335 nan 8.300 nan 0.000 0.511 87 R N 0.498 121.102 120.500 0.174 0.000 2.189 87 R HA 0.041 4.381 4.340 0.001 0.000 0.218 87 R C 0.594 176.927 176.300 0.055 0.000 1.074 87 R CA 0.268 56.438 56.100 0.116 0.000 0.991 87 R CB -0.224 30.169 30.300 0.156 0.000 0.883 87 R HN 0.275 nan 8.270 nan 0.000 0.457 88 R N -1.596 118.907 120.500 0.005 0.000 3.596 88 R HA -0.286 4.054 4.340 0.001 0.000 0.573 88 R C 0.854 177.232 176.300 0.130 0.000 0.241 88 R CA 0.998 57.111 56.100 0.022 0.000 1.773 88 R CB -1.521 28.719 30.300 -0.100 0.000 0.930 88 R HN 0.495 nan 8.270 nan 0.000 0.597 89 G N -0.088 108.801 108.800 0.149 0.000 2.564 89 G HA2 -0.318 3.642 3.960 0.001 0.000 0.273 89 G HA3 -0.318 3.642 3.960 0.001 0.000 0.273 89 G C -0.124 174.857 174.900 0.135 0.000 1.242 89 G CA 0.646 45.818 45.100 0.119 0.000 0.951 89 G HN 0.708 nan 8.290 nan 0.000 0.564 90 D N 1.847 122.307 120.400 0.101 0.000 2.325 90 D HA 0.119 4.759 4.640 0.001 0.000 0.225 90 D C 0.902 177.273 176.300 0.117 0.000 1.096 90 D CA -0.040 54.019 54.000 0.097 0.000 0.844 90 D CB -0.275 40.566 40.800 0.068 0.000 0.925 90 D HN 0.297 nan 8.370 nan 0.000 0.513 91 N N 1.226 120.008 118.700 0.137 0.000 2.503 91 N HA 0.198 4.938 4.740 0.001 0.000 0.267 91 N C 0.288 175.922 175.510 0.208 0.000 1.214 91 N CA 0.015 53.158 53.050 0.156 0.000 0.959 91 N CB 1.861 40.438 38.487 0.150 0.000 1.142 91 N HN 0.200 nan 8.380 nan 0.000 0.455 92 I N -1.470 119.232 120.570 0.220 0.000 2.865 92 I HA 0.445 4.615 4.170 0.001 0.000 0.302 92 I C -1.415 174.876 176.117 0.290 0.000 1.140 92 I CA -0.797 60.667 61.300 0.273 0.000 1.021 92 I CB 2.116 40.277 38.000 0.268 0.000 1.233 92 I HN 0.022 nan 8.210 nan 0.000 0.427 93 V N 6.024 126.147 119.914 0.349 0.000 2.398 93 V HA 0.435 4.555 4.120 0.001 0.000 0.286 93 V C -0.149 176.089 176.094 0.239 0.000 1.026 93 V CA -0.565 61.921 62.300 0.310 0.000 0.868 93 V CB 1.594 33.672 31.823 0.425 0.000 0.982 93 V HN 0.524 nan 8.190 nan 0.000 0.443 94 V N 6.045 125.996 119.914 0.061 0.000 2.350 94 V HA 0.351 4.471 4.120 0.001 0.000 0.285 94 V C -0.266 175.779 176.094 -0.082 0.000 1.014 94 V CA -0.594 61.651 62.300 -0.092 0.000 0.831 94 V CB 1.552 33.041 31.823 -0.555 0.000 1.000 94 V HN 0.676 nan 8.190 nan 0.000 0.433 95 L N 5.819 127.069 121.223 0.046 0.000 2.315 95 L HA 0.713 5.053 4.340 0.001 0.000 0.283 95 L C 0.385 177.298 176.870 0.072 0.000 1.089 95 L CA 0.312 55.198 54.840 0.077 0.000 0.833 95 L CB 0.465 42.633 42.059 0.183 0.000 1.170 95 L HN 0.742 nan 8.230 nan 0.000 0.442 96 A N 4.759 127.648 122.820 0.115 0.000 2.350 96 A HA 0.911 5.231 4.320 0.001 0.000 0.324 96 A C -0.442 177.251 177.584 0.183 0.000 1.118 96 A CA -0.211 51.924 52.037 0.164 0.000 0.783 96 A CB 1.142 20.293 19.000 0.252 0.000 1.236 96 A HN 1.027 nan 8.150 nan 0.000 0.457 97 A N 0.473 123.410 122.820 0.194 0.000 2.303 97 A HA 0.557 4.877 4.320 0.001 0.000 0.317 97 A C -0.201 177.483 177.584 0.167 0.000 1.149 97 A CA -0.334 51.794 52.037 0.152 0.000 0.822 97 A CB 0.237 19.353 19.000 0.194 0.000 1.131 97 A HN 0.974 nan 8.150 nan 0.000 0.493 98 C N 1.713 121.009 119.300 -0.006 0.000 2.265 98 C HA 0.556 5.016 4.460 0.001 0.000 0.332 98 C C -0.623 174.241 174.990 -0.211 0.000 1.248 98 C CA -0.232 58.786 59.018 -0.001 0.000 1.727 98 C CB -1.935 25.834 27.740 0.048 0.000 2.348 98 C HN 0.674 nan 8.230 nan 0.000 0.519 99 Y N 2.693 122.998 120.300 0.009 0.000 2.364 99 Y HA 0.346 4.896 4.550 0.001 0.000 0.340 99 Y C 0.788 176.689 175.900 0.001 0.000 0.975 99 Y CA -0.636 57.453 58.100 -0.018 0.000 1.089 99 Y CB 0.958 39.391 38.460 -0.045 0.000 1.192 99 Y HN 0.624 nan 8.280 nan 0.000 0.454 100 N N 2.326 121.074 118.700 0.079 0.000 2.326 100 N HA -0.068 4.673 4.740 0.001 0.000 0.239 100 N C 0.813 176.361 175.510 0.062 0.000 1.301 100 N CA 0.080 53.162 53.050 0.053 0.000 0.909 100 N CB 0.475 38.964 38.487 0.003 0.000 1.156 100 N HN 0.748 nan 8.380 nan 0.000 0.462 101 N N 0.689 119.421 118.700 0.053 0.000 2.520 101 N HA -0.144 4.596 4.740 0.001 0.000 0.185 101 N C -0.008 175.450 175.510 -0.086 0.000 1.068 101 N CA 0.777 53.797 53.050 -0.051 0.000 0.911 101 N CB -0.195 38.311 38.487 0.032 0.000 0.961 101 N HN 0.424 nan 8.380 nan 0.000 0.446 102 D N 0.712 121.088 120.400 -0.040 0.000 2.178 102 D HA -0.039 4.601 4.640 0.001 0.000 0.201 102 D C 1.671 177.938 176.300 -0.054 0.000 0.980 102 D CA 1.874 55.851 54.000 -0.039 0.000 0.842 102 D CB -0.437 40.353 40.800 -0.016 0.000 0.948 102 D HN 0.541 nan 8.370 nan 0.000 0.472 103 G N -0.202 108.573 108.800 -0.043 0.000 2.218 103 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 103 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 103 G C 0.547 175.489 174.900 0.071 0.000 0.994 103 G CA 0.368 45.443 45.100 -0.042 0.000 0.637 103 G HN 0.517 nan 8.290 nan 0.000 0.505 104 T N 0.690 115.278 114.554 0.056 0.000 2.918 104 T HA 0.545 4.895 4.350 0.001 0.000 0.302 104 T C -2.591 172.130 174.700 0.035 0.000 1.045 104 T CA -1.291 60.839 62.100 0.049 0.000 1.114 104 T CB 1.825 70.695 68.868 0.005 0.000 0.965 104 T HN 0.098 nan 8.240 nan 0.000 0.540 105 P HA 0.191 nan 4.420 nan 0.000 0.271 105 P C 0.165 177.328 177.300 -0.229 0.000 1.233 105 P CA -0.341 62.499 63.100 -0.435 0.000 0.764 105 P CB 0.189 31.667 31.700 -0.369 0.000 0.825 106 N N 3.086 121.649 118.700 -0.229 0.000 2.226 106 N HA -0.142 4.598 4.740 0.001 0.000 0.232 106 N C 1.245 176.687 175.510 -0.113 0.000 1.255 106 N CA 0.607 53.595 53.050 -0.103 0.000 0.855 106 N CB 0.467 38.937 38.487 -0.029 0.000 1.095 106 N HN 0.210 nan 8.380 nan 0.000 0.444 107 K N 0.864 121.174 120.400 -0.150 0.000 2.107 107 K HA -0.228 4.092 4.320 0.001 0.000 0.211 107 K C 0.725 177.043 176.600 -0.470 0.000 1.049 107 K CA 1.753 57.811 56.287 -0.382 0.000 0.927 107 K CB -0.315 31.741 32.500 -0.741 0.000 0.714 107 K HN 0.553 nan 8.250 nan 0.000 0.452 108 F N 0.071 119.942 119.950 -0.132 0.000 2.641 108 F HA 0.134 4.661 4.527 0.001 0.000 0.302 108 F C 0.529 176.012 175.800 -0.528 0.000 1.098 108 F CA -0.681 57.113 58.000 -0.343 0.000 1.318 108 F CB 0.055 38.925 39.000 -0.216 0.000 1.035 108 F HN -0.101 nan 8.300 nan 0.000 0.551 109 N N 0.869 119.428 118.700 -0.234 0.000 2.469 109 N HA 0.023 4.764 4.740 0.001 0.000 0.239 109 N C 0.217 175.673 175.510 -0.090 0.000 1.053 109 N CA 0.187 53.091 53.050 -0.244 0.000 0.937 109 N CB 0.094 38.394 38.487 -0.311 0.000 1.163 109 N HN 0.157 nan 8.380 nan 0.000 0.509 110 H N 2.112 121.169 119.070 -0.021 0.000 2.594 110 H HA 0.164 4.720 4.556 0.001 0.000 0.279 110 H C 1.458 176.730 175.328 -0.094 0.000 1.042 110 H CA -0.114 55.947 56.048 0.022 0.000 1.177 110 H CB 0.457 30.312 29.762 0.156 0.000 1.524 110 H HN 0.558 nan 8.280 nan 0.000 0.537 111 R N 0.257 120.574 120.500 -0.305 0.000 2.075 111 R HA -0.139 4.201 4.340 0.001 0.000 0.232 111 R C 1.884 178.112 176.300 -0.121 0.000 1.126 111 R CA 1.230 56.945 56.100 -0.641 0.000 0.963 111 R CB 0.004 29.791 30.300 -0.856 0.000 0.858 111 R HN 0.263 nan 8.270 nan 0.000 0.435 112 H N 0.367 119.381 119.070 -0.094 0.000 2.293 112 H HA -0.112 4.444 4.556 0.001 0.000 0.300 112 H C 1.883 177.238 175.328 0.045 0.000 1.082 112 H CA 2.200 58.264 56.048 0.026 0.000 1.308 112 H CB -0.066 29.728 29.762 0.053 0.000 1.375 112 H HN 0.239 nan 8.280 nan 0.000 0.495 113 E N 0.276 120.506 120.200 0.050 0.000 2.049 113 E HA -0.200 4.150 4.350 0.001 0.000 0.198 113 E C 2.322 178.886 176.600 -0.061 0.000 1.007 113 E CA 1.659 58.051 56.400 -0.014 0.000 0.809 113 E CB -0.686 29.040 29.700 0.043 0.000 0.749 113 E HN 0.554 nan 8.360 nan 0.000 0.450 114 A N 0.795 123.609 122.820 -0.010 0.000 1.883 114 A HA -0.160 4.160 4.320 0.001 0.000 0.217 114 A C 2.480 180.020 177.584 -0.073 0.000 1.186 114 A CA 2.530 54.522 52.037 -0.075 0.000 0.624 114 A CB -1.269 17.823 19.000 0.153 0.000 0.822 114 A HN 0.418 nan 8.150 nan 0.000 0.444 115 A N -0.104 122.784 122.820 0.113 0.000 1.903 115 A HA -0.284 4.036 4.320 0.001 0.000 0.219 115 A C 2.081 179.708 177.584 0.071 0.000 1.191 115 A CA 2.219 54.375 52.037 0.198 0.000 0.638 115 A CB -0.608 18.450 19.000 0.095 0.000 0.823 115 A HN 0.601 nan 8.150 nan 0.000 0.451 116 K N -0.742 119.608 120.400 -0.083 0.000 2.034 116 K HA -0.188 4.133 4.320 0.001 0.000 0.214 116 K C 1.915 178.500 176.600 -0.026 0.000 1.051 116 K CA 1.811 58.051 56.287 -0.078 0.000 0.931 116 K CB -0.503 31.927 32.500 -0.116 0.000 0.715 116 K HN 0.470 nan 8.250 nan 0.000 0.446 117 L N -0.235 120.939 121.223 -0.082 0.000 2.046 117 L HA -0.185 4.155 4.340 0.001 0.000 0.208 117 L C 2.301 179.214 176.870 0.073 0.000 1.077 117 L CA 1.209 56.024 54.840 -0.042 0.000 0.747 117 L CB -0.334 41.610 42.059 -0.191 0.000 0.896 117 L HN 0.091 nan 8.230 nan 0.000 0.432 118 F N -0.393 119.672 119.950 0.192 0.000 2.186 118 F HA -0.163 4.364 4.527 0.001 0.000 0.299 118 F C 2.502 178.395 175.800 0.155 0.000 1.090 118 F CA 0.930 59.054 58.000 0.206 0.000 1.307 118 F CB -1.142 37.982 39.000 0.206 0.000 1.019 118 F HN 0.022 nan 8.300 nan 0.000 0.489 119 A N -0.011 122.964 122.820 0.259 0.000 1.898 119 A HA 0.036 4.356 4.320 0.001 0.000 0.216 119 A C 2.458 180.092 177.584 0.084 0.000 1.181 119 A CA 1.524 53.653 52.037 0.152 0.000 0.620 119 A CB -1.239 17.820 19.000 0.097 0.000 0.819 119 A HN 0.275 nan 8.150 nan 0.000 0.442 120 A N -0.754 122.084 122.820 0.030 0.000 1.865 120 A HA -0.189 4.131 4.320 0.001 0.000 0.217 120 A C 1.724 179.203 177.584 -0.175 0.000 1.191 120 A CA 1.448 53.409 52.037 -0.126 0.000 0.623 120 A CB -0.852 17.999 19.000 -0.248 0.000 0.826 120 A HN 0.660 nan 8.150 nan 0.000 0.444 121 H N -0.560 118.568 119.070 0.097 0.000 2.610 121 H HA 0.178 4.734 4.556 0.001 0.000 0.302 121 H C 1.067 176.466 175.328 0.119 0.000 1.063 121 H CA 0.173 56.281 56.048 0.100 0.000 1.159 121 H CB 0.065 29.895 29.762 0.112 0.000 1.427 121 H HN 0.559 nan 8.280 nan 0.000 0.553 122 K N 0.568 121.075 120.400 0.178 0.000 2.127 122 K HA -0.206 4.114 4.320 0.001 0.000 0.212 122 K C 1.266 177.938 176.600 0.120 0.000 1.050 122 K CA 1.926 58.304 56.287 0.150 0.000 0.929 122 K CB 0.171 32.733 32.500 0.103 0.000 0.715 122 K HN 0.254 nan 8.250 nan 0.000 0.457 123 D N 0.327 120.783 120.400 0.094 0.000 2.178 123 D HA -0.136 4.505 4.640 0.001 0.000 0.201 123 D C 1.650 177.976 176.300 0.043 0.000 0.980 123 D CA 1.108 55.143 54.000 0.058 0.000 0.842 123 D CB -0.063 40.762 40.800 0.042 0.000 0.948 123 D HN 0.262 nan 8.370 nan 0.000 0.472 124 E N 0.450 120.695 120.200 0.076 0.000 2.274 124 E HA -0.052 4.298 4.350 0.001 0.000 0.194 124 E C -0.274 176.309 176.600 -0.027 0.000 0.996 124 E CA 0.211 56.624 56.400 0.022 0.000 0.840 124 E CB 0.036 29.771 29.700 0.057 0.000 0.772 124 E HN 0.252 nan 8.360 nan 0.000 0.491 125 E N 0.373 120.595 120.200 0.037 0.000 2.291 125 E HA -0.222 4.128 4.350 0.001 0.000 0.181 125 E C -0.704 175.867 176.600 -0.048 0.000 1.480 125 E CA 0.130 56.551 56.400 0.035 0.000 0.674 125 E CB -1.829 27.846 29.700 -0.041 0.000 1.108 125 E HN 0.385 nan 8.360 nan 0.000 0.357 126 I N -0.572 120.018 120.570 0.032 0.000 2.648 126 I HA 0.139 4.310 4.170 0.001 0.000 0.284 126 I C 0.622 176.722 176.117 -0.028 0.000 1.153 126 I CA 0.227 61.455 61.300 -0.121 0.000 1.426 126 I CB 0.204 38.114 38.000 -0.150 0.000 1.381 126 I HN 0.066 nan 8.210 nan 0.000 0.571 127 W N 5.585 126.585 121.300 -0.499 0.000 2.632 127 W HA 0.595 5.256 4.660 0.001 0.000 0.328 127 W C -0.802 175.325 176.519 -0.653 0.000 1.044 127 W CA -1.032 56.053 57.345 -0.432 0.000 1.225 127 W CB 1.071 30.406 29.460 -0.209 0.000 1.396 127 W HN 0.181 nan 8.180 nan 0.000 0.499 128 F N 0.944 120.963 119.950 0.116 0.000 2.561 128 F HA 0.793 5.320 4.527 0.001 0.000 0.321 128 F C 0.716 176.484 175.800 -0.053 0.000 1.065 128 F CA -1.451 56.559 58.000 0.016 0.000 0.934 128 F CB 2.172 41.175 39.000 0.005 0.000 1.215 128 F HN 0.319 nan 8.300 nan 0.000 0.471 129 G N 2.596 111.467 108.800 0.119 0.000 2.753 129 G HA2 0.610 4.570 3.960 0.001 0.000 0.282 129 G HA3 0.610 4.570 3.960 0.001 0.000 0.282 129 G C -1.653 173.246 174.900 -0.002 0.000 1.512 129 G CA -0.572 44.530 45.100 0.004 0.000 1.076 129 G HN 0.522 nan 8.290 nan 0.000 0.545 130 L N 1.399 122.602 121.223 -0.034 0.000 2.322 130 L HA 0.512 4.852 4.340 0.001 0.000 0.279 130 L C -0.011 176.788 176.870 -0.118 0.000 1.036 130 L CA -0.767 54.025 54.840 -0.080 0.000 0.807 130 L CB 2.069 44.042 42.059 -0.143 0.000 1.226 130 L HN 0.500 nan 8.230 nan 0.000 0.433 131 E N 2.443 122.575 120.200 -0.114 0.000 2.173 131 E HA 0.175 4.526 4.350 0.001 0.000 0.249 131 E C -0.873 175.581 176.600 -0.244 0.000 0.923 131 E CA -0.529 55.773 56.400 -0.163 0.000 0.754 131 E CB 1.468 31.102 29.700 -0.109 0.000 1.177 131 E HN 0.307 nan 8.360 nan 0.000 0.430 132 Q N 3.053 122.594 119.800 -0.432 0.000 2.323 132 Q HA 0.079 4.419 4.340 0.001 0.000 0.257 132 Q C -0.820 175.050 176.000 -0.217 0.000 1.022 132 Q CA 0.241 55.779 55.803 -0.440 0.000 0.919 132 Q CB 0.499 28.681 28.738 -0.928 0.000 1.220 132 Q HN 0.330 nan 8.270 nan 0.000 0.427 133 E N 3.529 123.698 120.200 -0.051 0.000 2.231 133 E HA 0.419 4.769 4.350 0.001 0.000 0.277 133 E C -1.073 175.605 176.600 0.131 0.000 0.999 133 E CA -0.691 55.708 56.400 -0.001 0.000 0.827 133 E CB 1.040 30.700 29.700 -0.067 0.000 1.101 133 E HN 0.654 nan 8.360 nan 0.000 0.393 134 Y N -1.846 118.412 120.300 -0.070 0.000 2.655 134 Y HA 0.667 5.217 4.550 0.001 0.000 0.336 134 Y C -0.814 175.037 175.900 -0.083 0.000 1.154 134 Y CA -1.162 56.818 58.100 -0.200 0.000 1.055 134 Y CB 1.437 39.609 38.460 -0.480 0.000 1.295 134 Y HN 0.186 nan 8.280 nan 0.000 0.465 135 T N 2.637 117.191 114.554 0.000 0.000 2.886 135 T HA 0.549 4.899 4.350 0.001 0.000 0.292 135 T C -0.740 174.024 174.700 0.106 0.000 1.012 135 T CA -0.756 61.344 62.100 0.001 0.000 0.982 135 T CB 1.425 70.321 68.868 0.046 0.000 1.018 135 T HN 0.620 nan 8.240 nan 0.000 0.451 136 L N 2.438 123.657 121.223 -0.007 0.000 2.379 136 L HA 0.687 5.027 4.340 0.001 0.000 0.269 136 L C -0.904 175.898 176.870 -0.113 0.000 1.084 136 L CA -0.647 54.200 54.840 0.011 0.000 0.802 136 L CB 0.648 42.692 42.059 -0.025 0.000 1.175 136 L HN 0.583 nan 8.230 nan 0.000 0.448 137 F N -0.703 119.215 119.950 -0.053 0.000 2.601 137 F HA 0.266 4.793 4.527 0.000 0.000 0.309 137 F C 0.136 175.987 175.800 0.085 0.000 1.089 137 F CA -0.974 57.007 58.000 -0.032 0.000 0.940 137 F CB 1.715 40.660 39.000 -0.092 0.000 1.273 137 F HN 0.391 nan 8.300 nan 0.000 0.450 138 D N 1.381 121.929 120.400 0.247 0.000 2.370 138 D HA 0.011 4.651 4.640 0.001 0.000 0.235 138 D C 1.231 177.604 176.300 0.121 0.000 1.228 138 D CA 0.307 54.435 54.000 0.215 0.000 0.884 138 D CB 0.552 41.468 40.800 0.193 0.000 1.201 138 D HN 0.368 nan 8.370 nan 0.000 0.456 139 M N 0.831 120.422 119.600 -0.015 0.000 2.446 139 M HA -0.162 4.318 4.480 0.001 0.000 0.263 139 M C 0.642 176.723 176.300 -0.364 0.000 1.066 139 M CA 1.253 56.404 55.300 -0.249 0.000 1.087 139 M CB -0.534 31.801 32.600 -0.442 0.000 1.406 139 M HN 0.429 nan 8.290 nan 0.000 0.459 140 Y N -0.329 119.995 120.300 0.039 0.000 2.571 140 Y HA 0.142 4.692 4.550 0.001 0.000 0.275 140 Y C 0.289 176.206 175.900 0.028 0.000 1.179 140 Y CA -0.918 57.193 58.100 0.018 0.000 1.242 140 Y CB -0.149 38.310 38.460 -0.001 0.000 1.126 140 Y HN 0.253 nan 8.280 nan 0.000 0.524 141 D N 0.658 121.153 120.400 0.158 0.000 2.870 141 D HA -0.176 4.464 4.640 0.001 0.000 0.228 141 D C -1.060 175.402 176.300 0.269 0.000 1.147 141 D CA 1.042 55.139 54.000 0.162 0.000 0.757 141 D CB -0.747 40.070 40.800 0.027 0.000 1.091 141 D HN 0.383 nan 8.370 nan 0.000 0.429 142 D N -0.488 120.043 120.400 0.218 0.000 2.269 142 D HA 0.349 4.989 4.640 0.001 0.000 0.244 142 D C 0.706 176.819 176.300 -0.311 0.000 0.992 142 D CA -0.641 53.364 54.000 0.008 0.000 0.894 142 D CB 1.719 42.483 40.800 -0.061 0.000 1.248 142 D HN -0.210 nan 8.370 nan 0.000 0.468 143 V N 1.893 121.296 119.914 -0.852 0.000 2.644 143 V HA -0.183 3.937 4.120 0.001 0.000 0.305 143 V C 0.216 175.785 176.094 -0.875 0.000 1.053 143 V CA 0.249 61.654 62.300 -1.492 0.000 1.186 143 V CB -0.500 30.000 31.823 -2.204 0.000 0.895 143 V HN 0.440 nan 8.190 nan 0.000 0.490 144 Y N 4.563 124.401 120.300 -0.769 0.000 2.677 144 Y HA 0.378 4.929 4.550 0.001 0.000 0.335 144 Y C 1.314 177.002 175.900 -0.354 0.000 1.162 144 Y CA 1.294 59.170 58.100 -0.374 0.000 1.483 144 Y CB 0.160 38.494 38.460 -0.210 0.000 1.209 144 Y HN 0.967 nan 8.280 nan 0.000 0.528 145 G N 3.522 111.857 108.800 -0.775 0.000 2.199 145 G HA2 -0.324 3.636 3.960 0.001 0.000 0.254 145 G HA3 -0.324 3.636 3.960 0.001 0.000 0.254 145 G C -0.233 174.445 174.900 -0.370 0.000 0.982 145 G CA -0.125 44.610 45.100 -0.608 0.000 0.632 145 G HN 0.603 nan 8.290 nan 0.000 0.529 146 W N 1.726 122.647 121.300 -0.632 0.000 2.190 146 W HA 0.553 5.213 4.660 0.000 0.000 0.330 146 W C -1.529 174.794 176.519 -0.328 0.000 1.299 146 W CA -1.989 55.057 57.345 -0.498 0.000 1.215 146 W CB -0.450 28.692 29.460 -0.529 0.000 1.147 146 W HN -0.022 nan 8.180 nan 0.000 0.563 147 P HA -0.153 nan 4.420 nan 0.000 0.264 147 P C -0.424 176.827 177.300 -0.081 0.000 1.156 147 P CA 0.659 63.713 63.100 -0.077 0.000 0.756 147 P CB 0.281 31.933 31.700 -0.082 0.000 0.764 148 K N 2.863 123.219 120.400 -0.074 0.000 2.382 148 K HA 0.268 4.589 4.320 0.001 0.000 0.286 148 K C 1.364 177.915 176.600 -0.083 0.000 1.062 148 K CA 0.369 56.606 56.287 -0.083 0.000 1.000 148 K CB -0.555 31.901 32.500 -0.074 0.000 0.954 148 K HN 0.800 nan 8.250 nan 0.000 0.470 149 G N 2.313 111.050 108.800 -0.105 0.000 2.234 149 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 149 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 149 G C 0.491 175.311 174.900 -0.133 0.000 0.987 149 G CA 0.108 45.147 45.100 -0.101 0.000 0.625 149 G HN 0.853 nan 8.290 nan 0.000 0.532 150 G N -1.337 107.368 108.800 -0.157 0.000 3.234 150 G HA2 0.707 4.667 3.960 0.001 0.000 0.159 150 G HA3 0.707 4.667 3.960 0.001 0.000 0.159 150 G C -0.968 173.682 174.900 -0.418 0.000 1.175 150 G CA -0.730 44.267 45.100 -0.172 0.000 0.900 150 G HN 0.475 nan 8.290 nan 0.000 0.621 151 Y N 0.243 120.516 120.300 -0.045 0.000 2.562 151 Y HA 0.494 5.045 4.550 0.000 0.000 0.345 151 Y C -1.938 173.780 175.900 -0.305 0.000 1.045 151 Y CA -1.521 56.450 58.100 -0.214 0.000 1.028 151 Y CB 2.237 40.691 38.460 -0.011 0.000 1.297 151 Y HN 0.352 nan 8.280 nan 0.000 0.463 152 P HA 0.254 nan 4.420 nan 0.000 0.275 152 P C -0.434 176.896 177.300 0.049 0.000 1.270 152 P CA -0.338 62.602 63.100 -0.267 0.000 0.791 152 P CB 0.514 31.851 31.700 -0.605 0.000 1.089 153 A N 0.625 123.544 122.820 0.165 0.000 2.455 153 A HA 0.315 4.635 4.320 0.001 0.000 0.244 153 A C -1.980 175.766 177.584 0.269 0.000 1.099 153 A CA -0.608 51.532 52.037 0.171 0.000 0.786 153 A CB -1.911 17.156 19.000 0.113 0.000 1.051 153 A HN 0.433 nan 8.150 nan 0.000 0.508 154 P HA 0.205 nan 4.420 nan 0.000 0.274 154 P C -0.469 176.917 177.300 0.144 0.000 1.237 154 P CA -0.341 62.761 63.100 0.003 0.000 0.793 154 P CB 0.340 31.968 31.700 -0.121 0.000 0.977 155 Q N 0.001 119.854 119.800 0.088 0.000 2.479 155 Q HA 0.299 4.640 4.340 0.001 0.000 0.267 155 Q C 1.091 177.134 176.000 0.071 0.000 1.071 155 Q CA 1.401 57.359 55.803 0.258 0.000 0.935 155 Q CB -0.098 28.727 28.738 0.144 0.000 1.295 155 Q HN 0.830 nan 8.270 nan 0.000 0.476 156 G N 1.049 109.883 108.800 0.057 0.000 4.025 156 G HA2 -0.156 3.805 3.960 0.001 0.000 0.195 156 G HA3 -0.156 3.805 3.960 0.001 0.000 0.195 156 G C -1.718 173.111 174.900 -0.119 0.000 1.546 156 G CA 0.043 45.112 45.100 -0.051 0.000 1.007 156 G HN 0.634 nan 8.290 nan 0.000 0.388 157 P HA 0.279 nan 4.420 nan 0.000 0.255 157 P C 0.507 177.579 177.300 -0.380 0.000 1.248 157 P CA 0.563 63.431 63.100 -0.386 0.000 0.807 157 P CB -0.054 31.334 31.700 -0.520 0.000 1.150 158 Y N -1.379 118.936 120.300 0.024 0.000 2.441 158 Y HA 0.100 4.650 4.550 0.000 0.000 0.288 158 Y C 1.364 177.234 175.900 -0.049 0.000 1.118 158 Y CA -0.698 57.390 58.100 -0.021 0.000 1.215 158 Y CB -1.252 37.221 38.460 0.021 0.000 1.118 158 Y HN -0.174 nan 8.280 nan 0.000 0.547 159 Y N 1.192 121.517 120.300 0.041 0.000 2.804 159 Y HA 0.028 4.579 4.550 0.000 0.000 0.338 159 Y C 0.797 176.664 175.900 -0.055 0.000 1.252 159 Y CA -0.521 57.560 58.100 -0.030 0.000 1.576 159 Y CB -0.110 38.343 38.460 -0.012 0.000 1.223 159 Y HN 0.377 nan 8.280 nan 0.000 0.536 160 C N 4.264 123.221 119.300 -0.573 0.000 4.356 160 C HA -0.199 4.262 4.460 0.001 0.000 0.296 160 C C 1.313 176.177 174.990 -0.211 0.000 1.424 160 C CA 0.442 59.184 59.018 -0.461 0.000 2.000 160 C CB -2.424 24.953 27.740 -0.604 0.000 1.262 160 C HN 1.304 nan 8.230 nan 0.000 0.789 161 G N -0.408 108.291 108.800 -0.167 0.000 2.636 161 G HA2 0.457 4.417 3.960 0.001 0.000 0.246 161 G HA3 0.457 4.417 3.960 0.001 0.000 0.246 161 G C -0.441 174.420 174.900 -0.065 0.000 1.216 161 G CA 0.643 45.685 45.100 -0.096 0.000 0.854 161 G HN 1.631 nan 8.290 nan 0.000 0.572 162 V N 0.236 120.122 119.914 -0.046 0.000 2.817 162 V HA 0.872 4.992 4.120 0.001 0.000 0.303 162 V C -0.072 176.005 176.094 -0.028 0.000 1.151 162 V CA 0.877 63.164 62.300 -0.021 0.000 0.929 162 V CB 1.357 33.176 31.823 -0.007 0.000 1.030 162 V HN 2.540 nan 8.190 nan 0.000 0.427 163 G N 3.808 112.596 108.800 -0.020 0.000 2.465 163 G HA2 0.498 4.459 3.960 0.001 0.000 0.681 163 G HA3 0.498 4.459 3.960 0.001 0.000 0.681 163 G C 0.453 175.329 174.900 -0.041 0.000 1.340 163 G CA -0.004 45.079 45.100 -0.027 0.000 0.884 163 G HN 2.103 nan 8.290 nan 0.000 0.650 164 A N 0.097 122.898 122.820 -0.032 0.000 1.903 164 A HA 0.185 4.506 4.320 0.001 0.000 0.219 164 A C 2.631 180.161 177.584 -0.090 0.000 1.191 164 A CA 2.967 54.981 52.037 -0.037 0.000 0.638 164 A CB -0.714 18.280 19.000 -0.011 0.000 0.823 164 A HN 2.334 nan 8.150 nan 0.000 0.451 165 G N -1.685 107.067 108.800 -0.079 0.000 2.880 165 G HA2 0.075 4.035 3.960 0.001 0.000 0.209 165 G HA3 0.075 4.035 3.960 0.001 0.000 0.209 165 G C 1.261 176.069 174.900 -0.154 0.000 1.157 165 G CA 0.320 45.359 45.100 -0.102 0.000 0.779 165 G HN 0.427 nan 8.290 nan 0.000 0.539 166 K N -0.137 120.186 120.400 -0.129 0.000 2.426 166 K HA 0.269 4.590 4.320 0.001 0.000 0.193 166 K C -0.219 176.357 176.600 -0.039 0.000 1.028 166 K CA 0.125 56.387 56.287 -0.041 0.000 1.047 166 K CB 1.081 33.534 32.500 -0.080 0.000 0.821 166 K HN 0.203 nan 8.250 nan 0.000 0.513 167 V N 0.555 120.306 119.914 -0.271 0.000 3.048 167 V HA 0.326 4.447 4.120 0.001 0.000 0.303 167 V C -2.001 173.919 176.094 -0.290 0.000 1.214 167 V CA -0.978 61.202 62.300 -0.200 0.000 0.984 167 V CB 2.075 33.882 31.823 -0.028 0.000 1.054 167 V HN 0.043 nan 8.190 nan 0.000 0.430 168 Y N 2.905 123.388 120.300 0.306 0.000 2.350 168 Y HA 0.660 5.211 4.550 0.001 0.000 0.338 168 Y C 0.592 176.760 175.900 0.447 0.000 0.961 168 Y CA -0.080 58.247 58.100 0.378 0.000 1.100 168 Y CB 2.023 40.699 38.460 0.359 0.000 1.179 168 Y HN 1.066 nan 8.280 nan 0.000 0.454 169 A N 2.173 125.240 122.820 0.411 0.000 2.930 169 A HA -0.279 4.041 4.320 0.001 0.000 0.273 169 A C 1.922 179.428 177.584 -0.131 0.000 1.435 169 A CA 1.130 53.212 52.037 0.075 0.000 0.780 169 A CB -1.804 17.067 19.000 -0.215 0.000 1.034 169 A HN 0.942 nan 8.150 nan 0.000 0.562 170 R N 0.336 120.852 120.500 0.026 0.000 2.105 170 R HA -0.250 4.091 4.340 0.001 0.000 0.239 170 R C 1.902 178.054 176.300 -0.247 0.000 1.135 170 R CA 2.269 58.290 56.100 -0.132 0.000 0.967 170 R CB -0.349 30.020 30.300 0.115 0.000 0.861 170 R HN 0.849 nan 8.270 nan 0.000 0.442 171 D N 0.303 120.609 120.400 -0.158 0.000 2.117 171 D HA -0.263 4.377 4.640 0.001 0.000 0.197 171 D C 1.915 177.991 176.300 -0.373 0.000 0.987 171 D CA 1.023 54.941 54.000 -0.138 0.000 0.829 171 D CB -0.582 40.250 40.800 0.054 0.000 0.961 171 D HN 0.224 nan 8.370 nan 0.000 0.460 172 M N 0.136 119.245 119.600 -0.818 0.000 2.099 172 M HA -0.105 4.376 4.480 0.001 0.000 0.262 172 M C 1.965 177.894 176.300 -0.619 0.000 1.067 172 M CA 0.874 55.440 55.300 -1.223 0.000 1.124 172 M CB -0.357 31.364 32.600 -1.464 0.000 1.353 172 M HN -0.066 nan 8.290 nan 0.000 0.410 173 I N 1.370 121.560 120.570 -0.633 0.000 2.194 173 I HA -0.282 3.889 4.170 0.001 0.000 0.246 173 I C 2.417 178.372 176.117 -0.270 0.000 1.093 173 I CA 1.449 62.399 61.300 -0.583 0.000 1.355 173 I CB -0.786 36.488 38.000 -1.211 0.000 1.046 173 I HN 0.325 nan 8.210 nan 0.000 0.413 174 E N 0.126 120.192 120.200 -0.224 0.000 2.072 174 E HA -0.122 4.229 4.350 0.001 0.000 0.191 174 E C 2.362 178.936 176.600 -0.043 0.000 0.985 174 E CA 1.275 57.640 56.400 -0.058 0.000 0.801 174 E CB -0.377 29.287 29.700 -0.059 0.000 0.750 174 E HN 0.481 nan 8.360 nan 0.000 0.452 175 A N 1.514 124.285 122.820 -0.083 0.000 1.908 175 A HA -0.246 4.075 4.320 0.001 0.000 0.218 175 A C 2.131 179.671 177.584 -0.074 0.000 1.181 175 A CA 1.866 53.873 52.037 -0.051 0.000 0.627 175 A CB -0.901 18.125 19.000 0.043 0.000 0.818 175 A HN 0.383 nan 8.150 nan 0.000 0.445 176 H N -2.310 116.659 119.070 -0.168 0.000 2.293 176 H HA -0.197 4.360 4.556 0.001 0.000 0.300 176 H C 1.995 177.243 175.328 -0.133 0.000 1.082 176 H CA 1.999 57.934 56.048 -0.190 0.000 1.308 176 H CB -0.479 29.123 29.762 -0.267 0.000 1.375 176 H HN 0.662 nan 8.280 nan 0.000 0.495 177 Y N 1.226 121.369 120.300 -0.261 0.000 2.069 177 Y HA -0.350 4.200 4.550 0.001 0.000 0.278 177 Y C 2.909 178.653 175.900 -0.261 0.000 1.175 177 Y CA 1.463 59.410 58.100 -0.255 0.000 1.134 177 Y CB -0.000 38.391 38.460 -0.115 0.000 0.965 177 Y HN 0.190 nan 8.280 nan 0.000 0.498 178 R N 0.283 120.730 120.500 -0.089 0.000 2.083 178 R HA -0.205 4.136 4.340 0.001 0.000 0.237 178 R C 2.481 178.641 176.300 -0.233 0.000 1.137 178 R CA 1.516 57.505 56.100 -0.184 0.000 0.951 178 R CB -1.056 29.135 30.300 -0.181 0.000 0.851 178 R HN 0.490 nan 8.270 nan 0.000 0.434 179 A N 0.004 122.600 122.820 -0.374 0.000 1.865 179 A HA -0.243 4.078 4.320 0.001 0.000 0.217 179 A C 2.444 179.724 177.584 -0.508 0.000 1.191 179 A CA 1.876 53.533 52.037 -0.635 0.000 0.623 179 A CB -1.224 17.229 19.000 -0.912 0.000 0.826 179 A HN 0.505 nan 8.150 nan 0.000 0.444 180 C N -0.781 118.290 119.300 -0.381 0.000 2.413 180 C HA -0.113 4.347 4.460 0.001 0.000 0.276 180 C C 2.672 177.635 174.990 -0.045 0.000 1.236 180 C CA 1.127 60.064 59.018 -0.135 0.000 1.735 180 C CB -1.671 25.929 27.740 -0.234 0.000 2.031 180 C HN 0.625 nan 8.230 nan 0.000 0.474 181 L N -0.701 120.497 121.223 -0.042 0.000 2.046 181 L HA -0.200 4.141 4.340 0.001 0.000 0.208 181 L C 2.524 179.388 176.870 -0.010 0.000 1.077 181 L CA 1.935 56.764 54.840 -0.018 0.000 0.747 181 L CB -0.853 41.172 42.059 -0.057 0.000 0.896 181 L HN 0.403 nan 8.230 nan 0.000 0.432 182 Y N 0.792 120.994 120.300 -0.164 0.000 2.165 182 Y HA -0.290 4.261 4.550 0.001 0.000 0.286 182 Y C 2.421 178.269 175.900 -0.086 0.000 1.155 182 Y CA 1.471 59.482 58.100 -0.148 0.000 1.164 182 Y CB -0.146 38.178 38.460 -0.226 0.000 0.978 182 Y HN 0.111 nan 8.280 nan 0.000 0.513 183 A N -0.278 122.601 122.820 0.099 0.000 2.168 183 A HA 0.178 4.499 4.320 0.001 0.000 0.215 183 A C 1.972 179.624 177.584 0.114 0.000 1.152 183 A CA 1.119 53.253 52.037 0.161 0.000 0.716 183 A CB -1.445 17.754 19.000 0.332 0.000 0.794 183 A HN 1.043 nan 8.150 nan 0.000 0.465 184 G N -1.382 107.436 108.800 0.030 0.000 2.148 184 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 184 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 184 G C 0.176 175.107 174.900 0.051 0.000 0.981 184 G CA 0.264 45.380 45.100 0.026 0.000 0.670 184 G HN 0.454 nan 8.290 nan 0.000 0.528 185 L N -0.345 120.894 121.223 0.026 0.000 2.499 185 L HA 0.256 4.596 4.340 0.001 0.000 0.281 185 L C 1.188 178.063 176.870 0.008 0.000 1.234 185 L CA 0.028 54.862 54.840 -0.009 0.000 0.839 185 L CB 0.364 42.387 42.059 -0.059 0.000 1.104 185 L HN 0.087 nan 8.230 nan 0.000 0.500 186 E N 2.318 122.520 120.200 0.002 0.000 2.261 186 E HA 0.180 4.531 4.350 0.001 0.000 0.308 186 E C -0.329 176.281 176.600 0.017 0.000 1.400 186 E CA 0.018 56.415 56.400 -0.005 0.000 1.542 186 E CB -0.256 29.420 29.700 -0.040 0.000 1.369 186 E HN 0.329 nan 8.360 nan 0.000 0.493 187 I N 1.432 122.028 120.570 0.043 0.000 2.308 187 I HA 0.025 4.196 4.170 0.001 0.000 0.293 187 I C 1.168 177.333 176.117 0.080 0.000 1.078 187 I CA 0.228 61.567 61.300 0.065 0.000 1.292 187 I CB 0.631 38.654 38.000 0.037 0.000 1.423 187 I HN 0.305 nan 8.210 nan 0.000 0.493 188 S N 5.358 121.088 115.700 0.049 0.000 2.446 188 S HA 0.341 4.811 4.470 0.001 0.000 0.225 188 S C 0.731 175.365 174.600 0.057 0.000 1.016 188 S CA 0.418 58.646 58.200 0.047 0.000 0.943 188 S CB 0.062 63.270 63.200 0.013 0.000 0.786 188 S HN 0.874 nan 8.310 nan 0.000 0.508 189 G N -0.228 108.559 108.800 -0.022 0.000 2.328 189 G HA2 0.528 4.489 3.960 0.001 0.000 0.295 189 G HA3 0.528 4.489 3.960 0.001 0.000 0.295 189 G C -2.030 172.764 174.900 -0.176 0.000 1.413 189 G CA -0.586 44.473 45.100 -0.068 0.000 0.817 189 G HN 0.405 nan 8.290 nan 0.000 0.546 190 I N 0.626 121.113 120.570 -0.139 0.000 2.994 190 I HA 0.705 4.875 4.170 0.001 0.000 0.306 190 I C -1.382 174.787 176.117 0.087 0.000 1.195 190 I CA -0.992 60.287 61.300 -0.036 0.000 1.001 190 I CB 2.500 40.390 38.000 -0.184 0.000 1.244 190 I HN 0.907 nan 8.210 nan 0.000 0.437 191 N N 4.657 123.459 118.700 0.169 0.000 2.636 191 N HA 0.447 5.187 4.740 0.001 0.000 0.261 191 N C -1.767 173.796 175.510 0.089 0.000 1.195 191 N CA -0.710 52.400 53.050 0.100 0.000 0.902 191 N CB 1.842 40.301 38.487 -0.047 0.000 1.627 191 N HN 0.616 nan 8.380 nan 0.000 0.491 192 A N 1.325 124.036 122.820 -0.183 0.000 2.401 192 A HA 0.349 4.670 4.320 0.001 0.000 0.259 192 A C 0.359 177.680 177.584 -0.438 0.000 1.103 192 A CA -0.210 51.393 52.037 -0.723 0.000 0.789 192 A CB 0.382 18.772 19.000 -1.016 0.000 1.035 192 A HN 0.683 nan 8.150 nan 0.000 0.491 193 E N 1.141 121.109 120.200 -0.386 0.000 2.561 193 E HA 0.263 4.614 4.350 0.001 0.000 0.254 193 E C 1.478 178.103 176.600 0.041 0.000 1.213 193 E CA -0.537 55.811 56.400 -0.086 0.000 0.995 193 E CB 0.968 30.616 29.700 -0.087 0.000 1.233 193 E HN 0.304 nan 8.360 nan 0.000 0.556 194 V N 0.594 120.605 119.914 0.162 0.000 2.307 194 V HA -0.147 3.973 4.120 0.001 0.000 0.245 194 V C 1.607 177.844 176.094 0.238 0.000 1.045 194 V CA 1.339 63.766 62.300 0.211 0.000 1.024 194 V CB -0.243 31.657 31.823 0.129 0.000 0.651 194 V HN 0.564 nan 8.190 nan 0.000 0.449 195 M N 1.844 121.555 119.600 0.185 0.000 2.217 195 M HA 0.260 4.740 4.480 0.001 0.000 0.354 195 M C -2.473 173.852 176.300 0.041 0.000 1.225 195 M CA -1.590 53.854 55.300 0.239 0.000 1.137 195 M CB 1.248 34.008 32.600 0.267 0.000 1.576 195 M HN -0.016 nan 8.290 nan 0.000 0.461 196 P HA 0.022 nan 4.420 nan 0.000 0.265 196 P C -0.400 176.976 177.300 0.127 0.000 1.193 196 P CA 0.527 63.479 63.100 -0.246 0.000 0.765 196 P CB 0.458 31.762 31.700 -0.659 0.000 0.823 197 S N -0.129 115.684 115.700 0.188 0.000 3.587 197 S HA -0.277 4.194 4.470 0.001 0.000 0.337 197 S C 0.007 174.571 174.600 -0.061 0.000 1.119 197 S CA 0.761 59.043 58.200 0.136 0.000 0.976 197 S CB -2.594 60.633 63.200 0.045 0.000 0.922 197 S HN 0.778 nan 8.310 nan 0.000 0.503 198 Q N -0.356 119.311 119.800 -0.222 0.000 2.340 198 Q HA 0.679 5.019 4.340 0.001 0.000 0.268 198 Q C -1.229 174.477 176.000 -0.491 0.000 1.031 198 Q CA -0.831 54.817 55.803 -0.259 0.000 0.804 198 Q CB 1.063 29.711 28.738 -0.150 0.000 1.286 198 Q HN 0.491 nan 8.270 nan 0.000 0.448 199 W N 1.283 122.217 121.300 -0.610 0.000 2.967 199 W HA 0.532 5.193 4.660 0.000 0.000 0.342 199 W C -0.555 175.592 176.519 -0.620 0.000 1.162 199 W CA -0.539 56.433 57.345 -0.621 0.000 1.085 199 W CB 1.635 30.669 29.460 -0.710 0.000 1.460 199 W HN 0.556 nan 8.180 nan 0.000 0.584 200 E N 1.078 121.305 120.200 0.046 0.000 2.340 200 E HA 0.527 4.877 4.350 0.001 0.000 0.273 200 E C -1.766 175.014 176.600 0.301 0.000 0.891 200 E CA -0.798 55.654 56.400 0.088 0.000 0.757 200 E CB 1.910 31.602 29.700 -0.013 0.000 1.231 200 E HN 0.286 nan 8.360 nan 0.000 0.439 201 F N 0.455 120.531 119.950 0.210 0.000 2.576 201 F HA 0.600 5.127 4.527 0.000 0.000 0.313 201 F C -1.194 174.623 175.800 0.028 0.000 1.078 201 F CA -0.878 57.169 58.000 0.078 0.000 0.921 201 F CB 1.302 40.360 39.000 0.097 0.000 1.232 201 F HN 0.210 nan 8.300 nan 0.000 0.459 202 Q N 1.945 121.801 119.800 0.094 0.000 2.312 202 Q HA 0.748 5.089 4.340 0.001 0.000 0.263 202 Q C -1.388 174.668 176.000 0.093 0.000 0.995 202 Q CA -1.046 54.756 55.803 -0.001 0.000 0.853 202 Q CB 2.825 31.553 28.738 -0.017 0.000 1.300 202 Q HN 0.659 nan 8.270 nan 0.000 0.448 203 V N 1.428 121.371 119.914 0.047 0.000 2.444 203 V HA 0.977 5.098 4.120 0.001 0.000 0.294 203 V C 0.069 176.161 176.094 -0.004 0.000 1.022 203 V CA -0.222 62.113 62.300 0.059 0.000 0.850 203 V CB 1.381 33.263 31.823 0.098 0.000 0.992 203 V HN 0.889 nan 8.190 nan 0.000 0.426 204 G N 5.748 114.533 108.800 -0.025 0.000 2.328 204 G HA2 0.479 4.440 3.960 0.001 0.000 0.299 204 G HA3 0.479 4.440 3.960 0.001 0.000 0.299 204 G C -3.610 171.226 174.900 -0.106 0.000 1.435 204 G CA -0.728 44.331 45.100 -0.068 0.000 0.865 204 G HN 0.508 nan 8.290 nan 0.000 0.601 205 P HA 0.669 nan 4.420 nan 0.000 0.286 205 P C -0.586 176.520 177.300 -0.323 0.000 1.261 205 P CA -0.522 62.434 63.100 -0.240 0.000 0.821 205 P CB 1.445 32.929 31.700 -0.360 0.000 1.013 206 C N 0.815 119.985 119.300 -0.217 0.000 2.667 206 C HA 0.626 5.086 4.460 0.001 0.000 0.323 206 C C -0.048 174.840 174.990 -0.170 0.000 1.214 206 C CA -0.207 58.698 59.018 -0.187 0.000 1.721 206 C CB 1.802 29.513 27.740 -0.049 0.000 2.275 206 C HN 0.510 nan 8.230 nan 0.000 0.491 207 T N 1.685 116.148 114.554 -0.152 0.000 2.767 207 T HA 0.555 4.905 4.350 0.001 0.000 0.284 207 T C 0.979 175.625 174.700 -0.089 0.000 0.973 207 T CA 0.750 62.822 62.100 -0.047 0.000 0.996 207 T CB 1.134 70.010 68.868 0.012 0.000 0.927 207 T HN 1.385 nan 8.240 nan 0.000 0.456 208 G N 3.563 112.252 108.800 -0.184 0.000 2.692 208 G HA2 -0.324 3.636 3.960 0.001 0.000 0.339 208 G HA3 -0.324 3.636 3.960 0.001 0.000 0.339 208 G C 1.065 175.340 174.900 -1.041 0.000 1.226 208 G CA 0.504 45.001 45.100 -1.005 0.000 0.979 208 G HN 0.608 nan 8.290 nan 0.000 0.549 209 I N 2.271 122.492 120.570 -0.582 0.000 2.493 209 I HA -0.042 4.128 4.170 0.001 0.000 0.254 209 I C 2.369 178.536 176.117 0.083 0.000 1.160 209 I CA 2.045 63.322 61.300 -0.038 0.000 1.445 209 I CB -1.225 36.883 38.000 0.179 0.000 1.086 209 I HN 0.371 nan 8.210 nan 0.000 0.433 210 D N 0.079 120.487 120.400 0.013 0.000 2.158 210 D HA -0.247 4.393 4.640 0.001 0.000 0.197 210 D C 2.038 178.367 176.300 0.050 0.000 0.995 210 D CA 1.060 55.093 54.000 0.056 0.000 0.846 210 D CB -0.111 40.696 40.800 0.012 0.000 0.941 210 D HN 0.167 nan 8.370 nan 0.000 0.456 211 M N 0.772 120.382 119.600 0.017 0.000 2.082 211 M HA -0.085 4.395 4.480 0.001 0.000 0.258 211 M C 2.103 178.361 176.300 -0.069 0.000 1.071 211 M CA 2.121 57.416 55.300 -0.009 0.000 1.103 211 M CB -1.085 31.518 32.600 0.006 0.000 1.307 211 M HN 0.028 nan 8.290 nan 0.000 0.409 212 G N -0.487 108.271 108.800 -0.070 0.000 2.491 212 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 212 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 212 G C 1.254 176.096 174.900 -0.096 0.000 1.180 212 G CA 1.376 46.296 45.100 -0.301 0.000 0.774 212 G HN 0.509 nan 8.290 nan 0.000 0.562 213 D N 0.359 120.884 120.400 0.209 0.000 2.092 213 D HA -0.101 4.539 4.640 0.001 0.000 0.193 213 D C 2.733 179.142 176.300 0.181 0.000 0.994 213 D CA 1.122 55.304 54.000 0.303 0.000 0.828 213 D CB -0.373 40.617 40.800 0.317 0.000 0.963 213 D HN 0.416 nan 8.370 nan 0.000 0.450 214 Q N -0.384 119.473 119.800 0.096 0.000 2.079 214 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 214 Q C 2.269 178.244 176.000 -0.043 0.000 0.974 214 Q CA 0.498 56.299 55.803 -0.002 0.000 0.840 214 Q CB -0.198 28.544 28.738 0.007 0.000 0.898 214 Q HN 0.197 nan 8.270 nan 0.000 0.430 215 L N -0.159 121.022 121.223 -0.071 0.000 2.046 215 L HA -0.141 4.199 4.340 0.001 0.000 0.208 215 L C 1.757 178.543 176.870 -0.141 0.000 1.077 215 L CA 1.805 56.572 54.840 -0.122 0.000 0.747 215 L CB -0.768 41.106 42.059 -0.308 0.000 0.896 215 L HN 0.254 nan 8.230 nan 0.000 0.432 216 W N -1.271 119.948 121.300 -0.135 0.000 2.338 216 W HA -0.252 4.408 4.660 0.000 0.000 0.304 216 W C 2.523 178.977 176.519 -0.108 0.000 1.212 216 W CA 0.776 58.047 57.345 -0.124 0.000 1.264 216 W CB -0.189 29.199 29.460 -0.120 0.000 1.142 216 W HN 0.109 nan 8.180 nan 0.000 0.512 217 M N -0.248 119.374 119.600 0.036 0.000 2.132 217 M HA -0.117 4.364 4.480 0.001 0.000 0.263 217 M C 2.306 178.361 176.300 -0.408 0.000 1.065 217 M CA 1.840 56.972 55.300 -0.280 0.000 1.122 217 M CB -1.746 30.507 32.600 -0.579 0.000 1.365 217 M HN 0.084 nan 8.290 nan 0.000 0.411 218 A N 0.186 122.883 122.820 -0.204 0.000 1.908 218 A HA -0.213 4.107 4.320 0.001 0.000 0.218 218 A C 2.275 179.930 177.584 0.119 0.000 1.181 218 A CA 1.826 53.830 52.037 -0.055 0.000 0.627 218 A CB -0.655 18.363 19.000 0.030 0.000 0.818 218 A HN 0.480 nan 8.150 nan 0.000 0.445 219 R N -2.262 118.329 120.500 0.151 0.000 2.081 219 R HA -0.137 4.204 4.340 0.001 0.000 0.235 219 R C 2.181 178.664 176.300 0.305 0.000 1.131 219 R CA 1.631 57.866 56.100 0.227 0.000 0.960 219 R CB -0.574 29.797 30.300 0.119 0.000 0.856 219 R HN 0.746 nan 8.270 nan 0.000 0.436 220 Y N 0.736 121.117 120.300 0.136 0.000 2.097 220 Y HA -0.309 4.242 4.550 0.001 0.000 0.282 220 Y C 1.848 177.910 175.900 0.271 0.000 1.152 220 Y CA 1.609 59.785 58.100 0.126 0.000 1.136 220 Y CB -0.282 38.156 38.460 -0.036 0.000 0.975 220 Y HN -0.107 nan 8.280 nan 0.000 0.498 221 F N -0.177 119.850 119.950 0.127 0.000 2.120 221 F HA -0.256 4.271 4.527 0.001 0.000 0.300 221 F C 2.250 178.142 175.800 0.153 0.000 1.095 221 F CA 1.230 59.332 58.000 0.170 0.000 1.249 221 F CB -1.514 37.568 39.000 0.137 0.000 0.995 221 F HN 0.244 nan 8.300 nan 0.000 0.480 222 L N -0.204 121.146 121.223 0.212 0.000 1.961 222 L HA -0.226 4.115 4.340 0.001 0.000 0.210 222 L C 2.691 179.438 176.870 -0.206 0.000 1.072 222 L CA 2.014 56.696 54.840 -0.263 0.000 0.749 222 L CB -1.273 40.358 42.059 -0.714 0.000 0.889 222 L HN 0.131 nan 8.230 nan 0.000 0.432 223 H N -0.652 118.346 119.070 -0.120 0.000 2.289 223 H HA -0.223 4.333 4.556 0.001 0.000 0.294 223 H C 2.418 177.626 175.328 -0.200 0.000 1.095 223 H CA 2.123 58.093 56.048 -0.130 0.000 1.256 223 H CB -0.095 29.617 29.762 -0.082 0.000 1.359 223 H HN 0.181 nan 8.280 nan 0.000 0.487 224 R N 1.053 121.441 120.500 -0.187 0.000 2.073 224 R HA -0.080 4.261 4.340 0.001 0.000 0.234 224 R C 2.487 178.565 176.300 -0.369 0.000 1.134 224 R CA 1.348 57.171 56.100 -0.461 0.000 0.952 224 R CB -1.105 28.605 30.300 -0.983 0.000 0.850 224 R HN 0.184 nan 8.270 nan 0.000 0.433 225 V N 0.500 120.367 119.914 -0.079 0.000 2.427 225 V HA -0.059 4.061 4.120 0.001 0.000 0.248 225 V C 2.009 178.198 176.094 0.158 0.000 1.051 225 V CA 1.910 64.317 62.300 0.178 0.000 1.048 225 V CB -0.508 31.537 31.823 0.370 0.000 0.666 225 V HN 0.486 nan 8.190 nan 0.000 0.456 226 A N -0.802 122.033 122.820 0.026 0.000 2.019 226 A HA -0.238 4.083 4.320 0.001 0.000 0.219 226 A C 1.981 179.613 177.584 0.081 0.000 1.164 226 A CA 1.773 53.823 52.037 0.022 0.000 0.644 226 A CB -0.551 18.370 19.000 -0.131 0.000 0.805 226 A HN 0.692 nan 8.150 nan 0.000 0.449 227 E N -0.082 120.117 120.200 -0.001 0.000 2.114 227 E HA -0.256 4.095 4.350 0.001 0.000 0.199 227 E C 1.750 178.340 176.600 -0.017 0.000 1.008 227 E CA 1.635 58.014 56.400 -0.035 0.000 0.810 227 E CB -0.233 29.403 29.700 -0.106 0.000 0.739 227 E HN 0.762 nan 8.360 nan 0.000 0.456 228 E N -0.681 119.519 120.200 -0.001 0.000 2.409 228 E HA -0.125 4.226 4.350 0.001 0.000 0.198 228 E C 0.890 177.318 176.600 -0.287 0.000 1.024 228 E CA 0.555 56.872 56.400 -0.139 0.000 0.861 228 E CB 0.044 29.637 29.700 -0.179 0.000 0.788 228 E HN 0.294 nan 8.360 nan 0.000 0.521 229 F N -0.705 119.205 119.950 -0.068 0.000 2.661 229 F HA 0.291 4.819 4.527 0.000 0.000 0.306 229 F C 1.364 177.141 175.800 -0.038 0.000 1.094 229 F CA -0.053 57.914 58.000 -0.056 0.000 1.254 229 F CB 1.182 40.120 39.000 -0.103 0.000 1.040 229 F HN -0.044 nan 8.300 nan 0.000 0.562 230 G N 1.945 110.798 108.800 0.088 0.000 2.258 230 G HA2 -0.323 3.637 3.960 0.001 0.000 0.274 230 G HA3 -0.323 3.637 3.960 0.001 0.000 0.274 230 G C 0.015 174.953 174.900 0.064 0.000 1.021 230 G CA 0.087 45.219 45.100 0.053 0.000 0.798 230 G HN 0.389 nan 8.290 nan 0.000 0.507 231 I N -0.011 120.574 120.570 0.024 0.000 2.377 231 I HA 0.332 4.503 4.170 0.001 0.000 0.293 231 I C 0.573 176.673 176.117 -0.027 0.000 0.987 231 I CA -0.750 60.519 61.300 -0.051 0.000 1.185 231 I CB 1.463 39.305 38.000 -0.263 0.000 1.341 231 I HN -0.061 nan 8.210 nan 0.000 0.455 232 K N 6.141 126.555 120.400 0.024 0.000 2.174 232 K HA 0.566 4.886 4.320 0.001 0.000 0.275 232 K C -0.788 175.818 176.600 0.009 0.000 1.015 232 K CA -0.525 55.777 56.287 0.026 0.000 0.933 232 K CB 1.646 34.165 32.500 0.032 0.000 1.025 232 K HN 0.425 nan 8.250 nan 0.000 0.463 233 I N 1.159 121.692 120.570 -0.062 0.000 2.377 233 I HA 0.079 4.249 4.170 0.001 0.000 0.293 233 I C -0.082 175.916 176.117 -0.198 0.000 0.987 233 I CA -0.113 61.061 61.300 -0.210 0.000 1.185 233 I CB 1.892 39.557 38.000 -0.558 0.000 1.341 233 I HN 0.435 nan 8.210 nan 0.000 0.455 234 S N 5.548 121.134 115.700 -0.189 0.000 2.530 234 S HA 0.460 4.930 4.470 0.001 0.000 0.322 234 S C 0.039 174.538 174.600 -0.169 0.000 1.085 234 S CA -0.466 57.658 58.200 -0.127 0.000 1.096 234 S CB 0.328 63.469 63.200 -0.099 0.000 0.988 234 S HN 0.435 nan 8.310 nan 0.000 0.466 235 F N 2.978 122.981 119.950 0.089 0.000 2.660 235 F HA 0.253 4.780 4.527 0.001 0.000 0.302 235 F C 1.455 177.302 175.800 0.078 0.000 1.103 235 F CA -0.385 57.662 58.000 0.078 0.000 1.340 235 F CB -0.106 38.914 39.000 0.035 0.000 1.048 235 F HN 0.640 nan 8.300 nan 0.000 0.551 236 H N 2.868 122.018 119.070 0.134 0.000 3.001 236 H HA -0.002 4.555 4.556 0.001 0.000 0.334 236 H C -1.712 173.676 175.328 0.100 0.000 1.034 236 H CA -0.940 55.164 56.048 0.094 0.000 1.420 236 H CB 1.418 31.200 29.762 0.032 0.000 1.405 236 H HN -0.009 nan 8.280 nan 0.000 0.593 237 P HA -0.041 nan 4.420 nan 0.000 0.223 237 P C -0.206 177.216 177.300 0.204 0.000 1.151 237 P CA 1.261 64.385 63.100 0.040 0.000 0.787 237 P CB 0.399 32.060 31.700 -0.063 0.000 0.788 238 K N -1.061 119.628 120.400 0.482 0.000 2.950 238 K HA 0.253 4.573 4.320 0.001 0.000 0.199 238 K C -2.398 174.375 176.600 0.289 0.000 1.144 238 K CA -1.831 54.673 56.287 0.361 0.000 0.983 238 K CB 0.197 32.871 32.500 0.290 0.000 1.187 238 K HN -0.191 nan 8.250 nan 0.000 0.595 239 P HA -0.085 nan 4.420 nan 0.000 0.218 239 P C -0.362 176.941 177.300 0.005 0.000 1.149 239 P CA 0.639 63.767 63.100 0.046 0.000 0.817 239 P CB 0.487 32.286 31.700 0.165 0.000 0.785 240 L N -0.124 121.131 121.223 0.054 0.000 2.381 240 L HA 0.308 4.648 4.340 0.001 0.000 0.274 240 L C 0.177 177.181 176.870 0.223 0.000 0.988 240 L CA -0.994 53.893 54.840 0.079 0.000 0.824 240 L CB 2.151 44.179 42.059 -0.051 0.000 1.263 240 L HN -0.142 nan 8.230 nan 0.000 0.410 241 K N 2.501 123.023 120.400 0.205 0.000 2.319 241 K HA 0.594 4.914 4.320 0.001 0.000 0.265 241 K C 0.445 177.218 176.600 0.289 0.000 1.000 241 K CA 0.168 56.579 56.287 0.208 0.000 0.943 241 K CB 1.050 33.641 32.500 0.152 0.000 0.950 241 K HN 0.827 nan 8.250 nan 0.000 0.485 242 G N 1.665 110.587 108.800 0.203 0.000 2.358 242 G HA2 -0.192 3.768 3.960 0.001 0.000 0.198 242 G HA3 -0.192 3.768 3.960 0.001 0.000 0.198 242 G C -0.558 174.380 174.900 0.064 0.000 1.220 242 G CA -0.322 44.861 45.100 0.138 0.000 1.187 242 G HN 0.547 nan 8.290 nan 0.000 0.544 243 D N 0.172 120.512 120.400 -0.099 0.000 2.350 243 D HA 0.178 4.819 4.640 0.001 0.000 0.213 243 D C 0.559 176.789 176.300 -0.116 0.000 1.031 243 D CA -0.081 53.830 54.000 -0.150 0.000 0.861 243 D CB -0.022 40.623 40.800 -0.259 0.000 0.926 243 D HN 0.367 nan 8.370 nan 0.000 0.520 244 W N 2.168 123.518 121.300 0.084 0.000 2.295 244 W HA 0.049 4.709 4.660 0.000 0.000 0.335 244 W C 1.004 177.578 176.519 0.093 0.000 1.351 244 W CA -0.756 56.659 57.345 0.116 0.000 1.273 244 W CB -0.072 29.503 29.460 0.191 0.000 1.214 244 W HN -0.226 nan 8.180 nan 0.000 0.563 245 N N 1.745 120.630 118.700 0.308 0.000 2.345 245 N HA 0.084 4.824 4.740 0.001 0.000 0.243 245 N C 0.645 176.264 175.510 0.181 0.000 1.246 245 N CA 0.655 53.818 53.050 0.189 0.000 0.863 245 N CB 0.441 39.014 38.487 0.143 0.000 1.096 245 N HN 0.549 nan 8.380 nan 0.000 0.446 246 G N -0.570 108.316 108.800 0.143 0.000 2.535 246 G HA2 0.589 4.550 3.960 0.001 0.000 0.282 246 G HA3 0.589 4.550 3.960 0.001 0.000 0.282 246 G C -1.087 173.878 174.900 0.108 0.000 1.350 246 G CA -0.233 44.952 45.100 0.140 0.000 1.039 246 G HN 0.651 nan 8.290 nan 0.000 0.509 247 A N -0.907 121.976 122.820 0.105 0.000 2.357 247 A HA 0.790 5.111 4.320 0.001 0.000 0.295 247 A C 0.192 177.817 177.584 0.069 0.000 1.121 247 A CA 0.108 52.188 52.037 0.072 0.000 0.742 247 A CB 1.316 20.366 19.000 0.085 0.000 1.181 247 A HN 1.381 nan 8.150 nan 0.000 0.454 248 G N -0.775 108.048 108.800 0.037 0.000 2.597 248 G HA2 0.497 4.458 3.960 0.001 0.000 0.317 248 G HA3 0.497 4.458 3.960 0.001 0.000 0.317 248 G C -0.639 174.265 174.900 0.007 0.000 1.230 248 G CA -0.341 44.798 45.100 0.066 0.000 0.996 248 G HN 1.228 nan 8.290 nan 0.000 0.490 249 C N 1.224 120.545 119.300 0.034 0.000 3.414 249 C HA 0.423 4.883 4.460 0.001 0.000 0.208 249 C C 0.376 175.388 174.990 0.035 0.000 1.422 249 C CA -0.738 58.256 59.018 -0.040 0.000 1.437 249 C CB -2.215 25.455 27.740 -0.116 0.000 1.850 249 C HN 0.780 nan 8.230 nan 0.000 0.481 250 H N 2.289 121.320 119.070 -0.067 0.000 3.243 250 H HA 0.070 4.626 4.556 0.001 0.000 0.267 250 H C 0.892 176.191 175.328 -0.048 0.000 0.875 250 H CA 0.502 56.530 56.048 -0.034 0.000 1.413 250 H CB 0.606 30.372 29.762 0.008 0.000 1.459 250 H HN 0.780 nan 8.280 nan 0.000 0.536 251 A N 5.494 128.339 122.820 0.043 0.000 2.269 251 A HA 0.123 4.444 4.320 0.001 0.000 0.302 251 A C 0.227 177.856 177.584 0.075 0.000 1.266 251 A CA -0.855 51.201 52.037 0.032 0.000 0.894 251 A CB 0.250 19.239 19.000 -0.019 0.000 1.147 251 A HN 0.720 nan 8.150 nan 0.000 0.537 252 N N 1.494 120.230 118.700 0.060 0.000 2.455 252 N HA 0.485 5.226 4.740 0.001 0.000 0.280 252 N C -0.838 174.640 175.510 -0.054 0.000 1.055 252 N CA -0.034 53.014 53.050 -0.003 0.000 0.961 252 N CB 1.897 40.332 38.487 -0.085 0.000 1.121 252 N HN 0.337 nan 8.380 nan 0.000 0.476 253 V N 0.628 120.344 119.914 -0.329 0.000 2.823 253 V HA 0.686 4.806 4.120 0.001 0.000 0.312 253 V C -0.195 175.687 176.094 -0.353 0.000 1.072 253 V CA -0.762 61.289 62.300 -0.415 0.000 0.937 253 V CB 1.878 33.340 31.823 -0.601 0.000 1.013 253 V HN 0.849 nan 8.190 nan 0.000 0.430 254 S N 1.479 117.071 115.700 -0.181 0.000 2.542 254 S HA 0.734 5.205 4.470 0.001 0.000 0.276 254 S C -0.676 173.838 174.600 -0.144 0.000 1.148 254 S CA -0.220 57.951 58.200 -0.048 0.000 0.886 254 S CB 2.054 65.275 63.200 0.036 0.000 1.109 254 S HN 1.149 nan 8.310 nan 0.000 0.458 255 T N -0.209 114.285 114.554 -0.101 0.000 2.949 255 T HA 0.521 4.871 4.350 0.001 0.000 0.287 255 T C 1.016 175.557 174.700 -0.264 0.000 1.034 255 T CA -0.871 61.121 62.100 -0.180 0.000 1.018 255 T CB 1.544 70.361 68.868 -0.085 0.000 1.135 255 T HN 0.773 nan 8.240 nan 0.000 0.532 256 K N 0.533 120.752 120.400 -0.301 0.000 2.074 256 K HA -0.217 4.103 4.320 0.001 0.000 0.209 256 K C 2.016 178.476 176.600 -0.234 0.000 1.048 256 K CA 2.156 58.256 56.287 -0.311 0.000 0.926 256 K CB -0.248 32.110 32.500 -0.237 0.000 0.713 256 K HN 0.797 nan 8.250 nan 0.000 0.444 257 E N 0.306 120.357 120.200 -0.248 0.000 2.085 257 E HA -0.229 4.122 4.350 0.001 0.000 0.194 257 E C 2.040 178.578 176.600 -0.103 0.000 0.994 257 E CA 1.692 57.904 56.400 -0.314 0.000 0.801 257 E CB -0.275 28.980 29.700 -0.742 0.000 0.743 257 E HN 0.385 nan 8.360 nan 0.000 0.453 258 M N 0.540 120.131 119.600 -0.015 0.000 2.279 258 M HA -0.078 4.402 4.480 0.001 0.000 0.264 258 M C 2.087 178.473 176.300 0.144 0.000 1.062 258 M CA 1.325 56.709 55.300 0.140 0.000 1.099 258 M CB -0.222 32.479 32.600 0.168 0.000 1.394 258 M HN 0.030 nan 8.290 nan 0.000 0.426 259 R N -0.031 120.487 120.500 0.029 0.000 2.210 259 R HA 0.083 4.424 4.340 0.001 0.000 0.203 259 R C 0.402 176.726 176.300 0.040 0.000 1.010 259 R CA 0.384 56.526 56.100 0.069 0.000 1.008 259 R CB 0.037 30.257 30.300 -0.134 0.000 0.923 259 R HN 0.488 nan 8.270 nan 0.000 0.469 260 Q N 0.905 120.663 119.800 -0.070 0.000 2.230 260 Q HA 0.250 4.591 4.340 0.001 0.000 0.248 260 Q C -2.433 173.440 176.000 -0.211 0.000 0.915 260 Q CA -2.432 53.252 55.803 -0.198 0.000 0.900 260 Q CB 0.926 29.581 28.738 -0.139 0.000 1.229 260 Q HN -0.135 nan 8.270 nan 0.000 0.439 261 P HA -0.120 nan 4.420 nan 0.000 0.266 261 P C 0.277 177.579 177.300 0.003 0.000 1.180 261 P CA 1.285 64.219 63.100 -0.277 0.000 0.765 261 P CB 0.270 31.824 31.700 -0.243 0.000 0.806 262 G N 1.746 110.610 108.800 0.106 0.000 2.147 262 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 262 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 262 G C 1.122 176.119 174.900 0.161 0.000 1.005 262 G CA 0.191 45.355 45.100 0.106 0.000 0.713 262 G HN 0.777 nan 8.290 nan 0.000 0.515 263 G N -0.313 108.624 108.800 0.228 0.000 2.394 263 G HA2 0.037 3.998 3.960 0.001 0.000 0.215 263 G HA3 0.037 3.998 3.960 0.001 0.000 0.215 263 G C 1.609 176.629 174.900 0.200 0.000 1.165 263 G CA 1.983 47.256 45.100 0.288 0.000 0.784 263 G HN 0.750 nan 8.290 nan 0.000 0.535 264 T N 0.610 115.237 114.554 0.121 0.000 2.996 264 T HA -0.079 4.271 4.350 0.001 0.000 0.271 264 T C 2.016 176.714 174.700 -0.004 0.000 1.126 264 T CA 1.340 63.475 62.100 0.058 0.000 1.103 264 T CB -0.057 68.826 68.868 0.024 0.000 0.870 264 T HN 0.461 nan 8.240 nan 0.000 0.528 265 K N 0.635 120.994 120.400 -0.068 0.000 1.973 265 K HA -0.157 4.163 4.320 0.001 0.000 0.212 265 K C 1.760 178.205 176.600 -0.259 0.000 1.047 265 K CA 1.612 57.749 56.287 -0.250 0.000 0.937 265 K CB -0.299 31.898 32.500 -0.506 0.000 0.721 265 K HN 0.371 nan 8.250 nan 0.000 0.440 266 Y N 0.932 121.246 120.300 0.024 0.000 2.352 266 Y HA -0.068 4.483 4.550 0.001 0.000 0.292 266 Y C 2.137 178.055 175.900 0.030 0.000 1.136 266 Y CA 0.756 58.871 58.100 0.025 0.000 1.227 266 Y CB -0.233 38.247 38.460 0.034 0.000 0.991 266 Y HN 0.074 nan 8.280 nan 0.000 0.545 267 I N 0.199 120.876 120.570 0.178 0.000 2.163 267 I HA -0.308 3.862 4.170 0.001 0.000 0.243 267 I C 2.154 178.252 176.117 -0.032 0.000 1.085 267 I CA 1.675 63.047 61.300 0.120 0.000 1.347 267 I CB -0.318 37.771 38.000 0.148 0.000 1.044 267 I HN 0.264 nan 8.210 nan 0.000 0.408 268 E N 0.239 120.420 120.200 -0.032 0.000 2.110 268 E HA -0.251 4.099 4.350 0.001 0.000 0.193 268 E C 2.247 178.802 176.600 -0.074 0.000 0.988 268 E CA 1.024 57.385 56.400 -0.065 0.000 0.804 268 E CB -0.007 29.659 29.700 -0.058 0.000 0.745 268 E HN 0.507 nan 8.360 nan 0.000 0.458 269 Q N 0.085 119.854 119.800 -0.052 0.000 2.030 269 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 269 Q C 2.331 178.305 176.000 -0.044 0.000 0.986 269 Q CA 1.410 57.192 55.803 -0.035 0.000 0.843 269 Q CB -0.249 28.497 28.738 0.014 0.000 0.904 269 Q HN 0.256 nan 8.270 nan 0.000 0.420 270 A N 1.185 123.981 122.820 -0.040 0.000 1.883 270 A HA -0.203 4.117 4.320 0.001 0.000 0.217 270 A C 2.078 179.544 177.584 -0.196 0.000 1.186 270 A CA 1.393 53.382 52.037 -0.081 0.000 0.624 270 A CB -0.809 18.162 19.000 -0.049 0.000 0.822 270 A HN 0.329 nan 8.150 nan 0.000 0.444 271 I N -0.712 119.685 120.570 -0.289 0.000 2.264 271 I HA -0.282 3.889 4.170 0.001 0.000 0.248 271 I C 2.577 178.625 176.117 -0.117 0.000 1.111 271 I CA 1.845 63.011 61.300 -0.223 0.000 1.382 271 I CB -0.285 37.611 38.000 -0.173 0.000 1.060 271 I HN 0.531 nan 8.210 nan 0.000 0.418 272 E N 1.218 121.344 120.200 -0.125 0.000 2.072 272 E HA -0.198 4.152 4.350 0.001 0.000 0.190 272 E C 2.152 178.638 176.600 -0.190 0.000 0.982 272 E CA 0.883 57.197 56.400 -0.144 0.000 0.803 272 E CB 0.168 29.808 29.700 -0.101 0.000 0.755 272 E HN 0.417 nan 8.360 nan 0.000 0.453 273 K N 0.469 120.784 120.400 -0.140 0.000 2.063 273 K HA -0.172 4.148 4.320 0.001 0.000 0.208 273 K C 2.307 178.782 176.600 -0.208 0.000 1.048 273 K CA 1.162 57.369 56.287 -0.133 0.000 0.928 273 K CB -0.281 32.178 32.500 -0.067 0.000 0.713 273 K HN 0.212 nan 8.250 nan 0.000 0.442 274 L N 1.623 122.716 121.223 -0.217 0.000 2.079 274 L HA -0.200 4.140 4.340 0.001 0.000 0.210 274 L C 2.763 179.290 176.870 -0.571 0.000 1.081 274 L CA 1.484 56.157 54.840 -0.279 0.000 0.752 274 L CB -0.619 41.415 42.059 -0.043 0.000 0.896 274 L HN 0.323 nan 8.230 nan 0.000 0.433 275 S N -0.743 114.457 115.700 -0.833 0.000 2.423 275 S HA -0.180 4.290 4.470 0.001 0.000 0.231 275 S C 1.905 176.075 174.600 -0.717 0.000 1.014 275 S CA 0.848 58.182 58.200 -1.444 0.000 0.965 275 S CB -0.131 62.468 63.200 -1.002 0.000 0.785 275 S HN 0.262 nan 8.310 nan 0.000 0.495 276 K N 0.739 120.884 120.400 -0.426 0.000 2.305 276 K HA 0.251 4.572 4.320 0.001 0.000 0.199 276 K C 1.587 178.063 176.600 -0.207 0.000 1.047 276 K CA 0.506 56.639 56.287 -0.256 0.000 0.976 276 K CB 0.071 32.465 32.500 -0.178 0.000 0.765 276 K HN 0.277 nan 8.250 nan 0.000 0.474 277 R N -0.837 119.507 120.500 -0.260 0.000 2.700 277 R HA 0.093 4.433 4.340 0.001 0.000 0.377 277 R C 0.601 176.762 176.300 -0.232 0.000 1.130 277 R CA -0.037 55.935 56.100 -0.213 0.000 1.055 277 R CB 0.074 30.254 30.300 -0.200 0.000 1.387 277 R HN 0.234 nan 8.270 nan 0.000 0.580 278 H N 0.550 119.465 119.070 -0.258 0.000 2.352 278 H HA -0.093 4.463 4.556 0.001 0.000 0.299 278 H C 1.889 177.174 175.328 -0.071 0.000 1.097 278 H CA 2.307 58.291 56.048 -0.107 0.000 1.311 278 H CB 0.333 30.119 29.762 0.040 0.000 1.377 278 H HN 0.307 nan 8.280 nan 0.000 0.504 279 A N 0.396 123.191 122.820 -0.041 0.000 1.898 279 A HA -0.139 4.181 4.320 0.001 0.000 0.216 279 A C 2.232 179.734 177.584 -0.137 0.000 1.181 279 A CA 1.704 53.689 52.037 -0.085 0.000 0.620 279 A CB -0.373 18.620 19.000 -0.012 0.000 0.819 279 A HN 0.576 nan 8.150 nan 0.000 0.442 280 E N -0.589 119.550 120.200 -0.102 0.000 2.110 280 E HA -0.141 4.209 4.350 0.001 0.000 0.193 280 E C 1.859 178.394 176.600 -0.107 0.000 0.988 280 E CA 1.343 57.688 56.400 -0.093 0.000 0.804 280 E CB -0.360 29.319 29.700 -0.035 0.000 0.745 280 E HN 0.802 nan 8.360 nan 0.000 0.458 281 H N -0.188 118.671 119.070 -0.351 0.000 2.276 281 H HA -0.064 4.492 4.556 0.001 0.000 0.301 281 H C 2.022 176.901 175.328 -0.748 0.000 1.073 281 H CA 0.981 56.664 56.048 -0.609 0.000 1.311 281 H CB 0.041 29.335 29.762 -0.780 0.000 1.379 281 H HN 0.090 nan 8.280 nan 0.000 0.494 282 I N 1.474 121.727 120.570 -0.529 0.000 2.181 282 I HA -0.340 3.831 4.170 0.001 0.000 0.247 282 I C 2.474 178.520 176.117 -0.119 0.000 1.081 282 I CA 1.466 62.576 61.300 -0.316 0.000 1.340 282 I CB -0.809 37.000 38.000 -0.318 0.000 1.036 282 I HN 0.260 nan 8.210 nan 0.000 0.417 283 K N 0.595 120.902 120.400 -0.154 0.000 2.103 283 K HA -0.167 4.154 4.320 0.001 0.000 0.207 283 K C 1.841 178.391 176.600 -0.082 0.000 1.048 283 K CA 1.025 57.233 56.287 -0.132 0.000 0.930 283 K CB 0.122 32.479 32.500 -0.238 0.000 0.716 283 K HN 0.231 nan 8.250 nan 0.000 0.444 284 L N -0.958 120.220 121.223 -0.076 0.000 2.226 284 L HA -0.056 4.284 4.340 0.001 0.000 0.218 284 L C 1.074 178.132 176.870 0.314 0.000 1.162 284 L CA 0.867 55.812 54.840 0.174 0.000 2.417 284 L CB -1.095 41.060 42.059 0.161 0.000 2.139 284 L HN 0.289 nan 8.230 nan 0.000 1.037 285 Y N 0.540 120.869 120.300 0.048 0.000 4.808 285 Y HA -0.283 4.268 4.550 0.001 0.000 0.212 285 Y C 0.884 176.816 175.900 0.053 0.000 1.003 285 Y CA 0.346 58.471 58.100 0.042 0.000 1.871 285 Y CB -1.412 37.066 38.460 0.030 0.000 1.610 285 Y HN 0.697 nan 8.280 nan 0.000 0.556 286 G N -0.231 108.690 108.800 0.201 0.000 2.885 286 G HA2 0.137 4.097 3.960 0.001 0.000 0.685 286 G HA3 0.137 4.097 3.960 0.001 0.000 0.685 286 G C -0.444 174.521 174.900 0.107 0.000 1.216 286 G CA -0.599 44.573 45.100 0.121 0.000 0.790 286 G HN 0.758 nan 8.290 nan 0.000 0.631 287 S N 0.579 116.325 115.700 0.076 0.000 2.601 287 S HA 0.534 5.005 4.470 0.001 0.000 0.271 287 S C 0.644 175.241 174.600 -0.004 0.000 1.305 287 S CA 0.342 58.577 58.200 0.059 0.000 1.022 287 S CB 1.316 64.556 63.200 0.066 0.000 0.940 287 S HN 2.004 nan 8.310 nan 0.000 0.525 288 D N -0.422 119.990 120.400 0.021 0.000 2.733 288 D HA -0.229 4.412 4.640 0.001 0.000 0.228 288 D C 0.367 176.672 176.300 0.007 0.000 1.182 288 D CA 0.892 54.904 54.000 0.021 0.000 0.620 288 D CB -1.716 39.109 40.800 0.043 0.000 1.027 288 D HN 0.544 nan 8.370 nan 0.000 0.415 289 N N 0.770 119.491 118.700 0.035 0.000 2.453 289 N HA -0.119 4.621 4.740 0.001 0.000 0.183 289 N C 1.026 176.582 175.510 0.077 0.000 1.041 289 N CA 1.320 54.405 53.050 0.058 0.000 0.900 289 N CB -0.038 38.503 38.487 0.090 0.000 0.961 289 N HN 0.549 nan 8.380 nan 0.000 0.443 290 D N -0.109 120.336 120.400 0.076 0.000 2.265 290 D HA -0.206 4.434 4.640 0.001 0.000 0.208 290 D C 1.363 177.715 176.300 0.086 0.000 0.977 290 D CA 1.041 55.090 54.000 0.081 0.000 0.871 290 D CB -0.683 40.162 40.800 0.075 0.000 0.925 290 D HN 0.497 nan 8.370 nan 0.000 0.485 291 M N -1.212 118.446 119.600 0.096 0.000 2.581 291 M HA 0.299 4.780 4.480 0.001 0.000 0.224 291 M C 0.818 177.187 176.300 0.116 0.000 1.171 291 M CA -0.145 55.224 55.300 0.114 0.000 0.993 291 M CB -0.006 32.684 32.600 0.150 0.000 1.685 291 M HN -0.104 nan 8.290 nan 0.000 0.479 302 M N 2.717 122.395 119.600 0.130 0.000 2.319 302 M HA -0.004 4.477 4.480 0.001 0.000 0.265 302 M C 1.887 178.353 176.300 0.277 0.000 1.068 302 M CA 2.079 57.486 55.300 0.178 0.000 1.118 302 M CB -1.307 31.364 32.600 0.118 0.000 1.395 302 M HN 0.917 nan 8.290 nan 0.000 0.435 303 T N -3.021 111.646 114.554 0.189 0.000 2.990 303 T HA 0.413 4.763 4.350 0.001 0.000 0.249 303 T C 0.781 175.504 174.700 0.038 0.000 1.039 303 T CA 0.094 62.292 62.100 0.162 0.000 1.036 303 T CB 0.042 68.962 68.868 0.086 0.000 0.994 303 T HN 0.201 nan 8.240 nan 0.000 0.489 304 A N 1.354 124.159 122.820 -0.024 0.000 2.310 304 A HA 0.669 4.989 4.320 0.001 0.000 0.299 304 A C -0.984 176.407 177.584 -0.322 0.000 1.147 304 A CA -0.720 51.241 52.037 -0.127 0.000 0.818 304 A CB 0.187 19.153 19.000 -0.056 0.000 1.096 304 A HN 0.533 nan 8.150 nan 0.000 0.495 305 F N 2.801 122.460 119.950 -0.484 0.000 2.467 305 F HA 0.596 5.123 4.527 0.001 0.000 0.336 305 F C 0.327 176.015 175.800 -0.186 0.000 1.123 305 F CA 0.173 57.912 58.000 -0.434 0.000 0.964 305 F CB 1.633 40.345 39.000 -0.480 0.000 1.136 305 F HN 0.719 nan 8.300 nan 0.000 0.447 306 S N 3.531 118.951 115.700 -0.466 0.000 2.618 306 S HA 0.894 5.364 4.470 0.001 0.000 0.277 306 S C -1.093 173.287 174.600 -0.366 0.000 1.138 306 S CA -0.288 57.783 58.200 -0.215 0.000 0.844 306 S CB 1.658 64.783 63.200 -0.126 0.000 1.127 306 S HN 1.061 nan 8.310 nan 0.000 0.474 307 S N -0.274 115.352 115.700 -0.124 0.000 2.550 307 S HA 0.966 5.436 4.470 0.001 0.000 0.270 307 S C -0.272 174.303 174.600 -0.041 0.000 1.145 307 S CA -0.378 57.765 58.200 -0.094 0.000 0.852 307 S CB 1.068 64.264 63.200 -0.007 0.000 1.119 307 S HN 2.228 nan 8.310 nan 0.000 0.465 308 G N 0.289 109.067 108.800 -0.036 0.000 2.411 308 G HA2 0.486 4.447 3.960 0.001 0.000 0.295 308 G HA3 0.486 4.447 3.960 0.001 0.000 0.295 308 G C -1.332 173.556 174.900 -0.020 0.000 1.542 308 G CA -0.477 44.609 45.100 -0.025 0.000 0.814 308 G HN 1.062 nan 8.290 nan 0.000 0.557 309 V N 1.150 121.053 119.914 -0.019 0.000 2.843 309 V HA 0.403 4.523 4.120 0.001 0.000 0.305 309 V C 1.561 177.645 176.094 -0.016 0.000 1.065 309 V CA 0.864 63.152 62.300 -0.020 0.000 1.116 309 V CB 1.098 32.907 31.823 -0.023 0.000 0.968 309 V HN 2.516 nan 8.190 nan 0.000 0.487 310 A N 3.735 126.547 122.820 -0.014 0.000 1.949 310 A HA -0.204 4.116 4.320 0.001 0.000 0.255 310 A C 0.374 177.954 177.584 -0.007 0.000 1.286 310 A CA 1.014 53.048 52.037 -0.006 0.000 0.755 310 A CB -1.349 17.648 19.000 -0.006 0.000 1.161 310 A HN 0.857 nan 8.150 nan 0.000 0.308 311 N N 0.082 118.779 118.700 -0.006 0.000 2.653 311 N HA 0.248 4.988 4.740 0.001 0.000 0.261 311 N C 0.613 176.116 175.510 -0.012 0.000 1.216 311 N CA -0.552 52.489 53.050 -0.014 0.000 0.784 311 N CB 0.787 39.259 38.487 -0.025 0.000 1.327 311 N HN 0.509 nan 8.380 nan 0.000 0.539 312 R N 0.190 120.689 120.500 -0.001 0.000 2.346 312 R HA 0.111 4.451 4.340 0.001 0.000 0.199 312 R C 1.366 177.664 176.300 -0.003 0.000 1.015 312 R CA 0.677 56.783 56.100 0.010 0.000 1.058 312 R CB 0.299 30.614 30.300 0.026 0.000 0.921 312 R HN 0.373 nan 8.270 nan 0.000 0.475 313 G N 0.067 108.855 108.800 -0.019 0.000 2.833 313 G HA2 -0.053 3.907 3.960 0.001 0.000 0.210 313 G HA3 -0.053 3.907 3.960 0.001 0.000 0.210 313 G C 0.438 175.309 174.900 -0.048 0.000 1.139 313 G CA -0.191 44.894 45.100 -0.025 0.000 0.771 313 G HN 0.229 nan 8.290 nan 0.000 0.535 314 S N 0.161 115.821 115.700 -0.068 0.000 2.655 314 S HA 0.426 4.896 4.470 0.001 0.000 0.265 314 S C 1.274 175.781 174.600 -0.155 0.000 1.240 314 S CA -0.074 58.055 58.200 -0.119 0.000 0.986 314 S CB 1.716 64.843 63.200 -0.121 0.000 0.985 314 S HN -0.007 nan 8.310 nan 0.000 0.562 315 S N -0.123 115.408 115.700 -0.281 0.000 2.371 315 S HA 0.165 4.636 4.470 0.001 0.000 0.224 315 S C 0.620 175.086 174.600 -0.222 0.000 1.029 315 S CA 0.642 58.658 58.200 -0.307 0.000 0.978 315 S CB -0.284 62.518 63.200 -0.662 0.000 0.833 315 S HN 0.555 nan 8.310 nan 0.000 0.466 316 I N 1.352 121.767 120.570 -0.258 0.000 2.509 316 I HA 0.452 4.622 4.170 0.001 0.000 0.293 316 I C -0.132 175.974 176.117 -0.017 0.000 1.020 316 I CA -0.461 60.816 61.300 -0.038 0.000 1.088 316 I CB 1.753 39.766 38.000 0.021 0.000 1.267 316 I HN 0.087 nan 8.210 nan 0.000 0.430 317 R N 6.706 127.240 120.500 0.057 0.000 2.480 317 R HA 0.642 4.983 4.340 0.001 0.000 0.306 317 R C -1.427 174.914 176.300 0.069 0.000 0.958 317 R CA -0.559 55.562 56.100 0.035 0.000 0.861 317 R CB 1.624 31.936 30.300 0.020 0.000 1.171 317 R HN 0.594 nan 8.270 nan 0.000 0.445 318 I N 6.474 127.059 120.570 0.025 0.000 2.304 318 I HA 0.288 4.459 4.170 0.001 0.000 0.291 318 I C -2.014 174.070 176.117 -0.056 0.000 1.018 318 I CA -2.551 58.742 61.300 -0.011 0.000 1.260 318 I CB 1.622 39.612 38.000 -0.016 0.000 1.390 318 I HN 0.403 nan 8.210 nan 0.000 0.475 319 P HA 0.028 nan 4.420 nan 0.000 0.264 319 P C 0.665 177.911 177.300 -0.089 0.000 1.193 319 P CA -0.035 63.005 63.100 -0.100 0.000 0.763 319 P CB 0.549 32.132 31.700 -0.195 0.000 0.810 320 R N 2.427 122.901 120.500 -0.044 0.000 2.103 320 R HA -0.174 4.167 4.340 0.001 0.000 0.242 320 R C 1.748 178.014 176.300 -0.056 0.000 1.142 320 R CA 2.367 58.443 56.100 -0.040 0.000 0.960 320 R CB -0.521 29.768 30.300 -0.019 0.000 0.858 320 R HN 0.498 nan 8.270 nan 0.000 0.439 321 S N 0.115 115.782 115.700 -0.055 0.000 2.359 321 S HA -0.176 4.294 4.470 0.001 0.000 0.223 321 S C 2.074 176.597 174.600 -0.128 0.000 1.039 321 S CA 1.704 59.865 58.200 -0.066 0.000 1.042 321 S CB -0.665 62.516 63.200 -0.031 0.000 0.915 321 S HN 0.148 nan 8.310 nan 0.000 0.439 322 V N 2.467 122.270 119.914 -0.185 0.000 2.255 322 V HA -0.257 3.863 4.120 0.001 0.000 0.247 322 V C 2.842 178.834 176.094 -0.170 0.000 1.051 322 V CA 1.840 63.996 62.300 -0.241 0.000 1.018 322 V CB -1.461 30.168 31.823 -0.324 0.000 0.641 322 V HN 0.594 nan 8.190 nan 0.000 0.445 323 A N 0.201 122.951 122.820 -0.117 0.000 1.873 323 A HA -0.304 4.016 4.320 0.001 0.000 0.218 323 A C 2.478 180.026 177.584 -0.060 0.000 1.193 323 A CA 3.247 55.242 52.037 -0.070 0.000 0.629 323 A CB -0.962 18.008 19.000 -0.052 0.000 0.826 323 A HN 0.555 nan 8.150 nan 0.000 0.447 324 K N -0.235 120.128 120.400 -0.062 0.000 2.152 324 K HA -0.140 4.180 4.320 0.001 0.000 0.206 324 K C 1.701 178.272 176.600 -0.049 0.000 1.048 324 K CA 1.923 58.183 56.287 -0.044 0.000 0.933 324 K CB -0.673 31.806 32.500 -0.036 0.000 0.721 324 K HN 0.764 nan 8.250 nan 0.000 0.447 325 E N -2.112 118.022 120.200 -0.110 0.000 2.452 325 E HA 0.197 4.547 4.350 0.001 0.000 0.197 325 E C 1.034 177.589 176.600 -0.076 0.000 1.022 325 E CA 0.288 56.601 56.400 -0.145 0.000 0.890 325 E CB 0.460 29.946 29.700 -0.356 0.000 0.918 325 E HN 0.665 nan 8.360 nan 0.000 0.496 326 G N 1.274 110.047 108.800 -0.044 0.000 2.179 326 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 326 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 326 G C -0.172 174.859 174.900 0.219 0.000 0.977 326 G CA 0.925 46.083 45.100 0.097 0.000 0.641 326 G HN 0.328 nan 8.290 nan 0.000 0.533 327 Y N -3.499 116.817 120.300 0.027 0.000 2.656 327 Y HA 0.730 5.280 4.550 0.001 0.000 0.334 327 Y C 0.665 176.590 175.900 0.041 0.000 1.179 327 Y CA -0.549 57.578 58.100 0.045 0.000 1.050 327 Y CB 0.829 39.319 38.460 0.050 0.000 1.308 327 Y HN 1.518 nan 8.280 nan 0.000 0.456 328 G N 0.693 109.586 108.800 0.156 0.000 2.272 328 G HA2 0.278 4.239 3.960 0.001 0.000 0.068 328 G HA3 0.278 4.239 3.960 0.001 0.000 0.068 328 G C -1.683 173.346 174.900 0.214 0.000 1.073 328 G CA 0.020 45.194 45.100 0.123 0.000 1.154 328 G HN 1.540 nan 8.290 nan 0.000 0.429 329 Y N -0.549 119.804 120.300 0.088 0.000 2.689 329 Y HA 0.848 5.398 4.550 0.001 0.000 0.333 329 Y C -0.665 175.325 175.900 0.150 0.000 1.190 329 Y CA -1.876 56.267 58.100 0.071 0.000 1.063 329 Y CB 0.964 39.420 38.460 -0.007 0.000 1.294 329 Y HN 1.145 nan 8.280 nan 0.000 0.466 330 F N -0.849 119.234 119.950 0.222 0.000 2.598 330 F HA 0.739 5.266 4.527 0.001 0.000 0.327 330 F C -0.782 175.189 175.800 0.284 0.000 1.057 330 F CA -1.354 56.722 58.000 0.127 0.000 0.957 330 F CB 2.082 41.143 39.000 0.101 0.000 1.278 330 F HN 0.682 nan 8.300 nan 0.000 0.484 331 E N 1.513 121.919 120.200 0.343 0.000 2.129 331 E HA 0.126 4.477 4.350 0.001 0.000 0.268 331 E C -1.642 175.102 176.600 0.241 0.000 0.900 331 E CA -0.706 55.836 56.400 0.237 0.000 0.755 331 E CB 0.886 30.708 29.700 0.202 0.000 1.117 331 E HN 0.681 nan 8.360 nan 0.000 0.410 332 D N 4.329 124.869 120.400 0.233 0.000 2.365 332 D HA 0.082 4.722 4.640 0.001 0.000 0.237 332 D C 0.357 176.660 176.300 0.004 0.000 1.190 332 D CA -0.144 53.990 54.000 0.225 0.000 0.867 332 D CB 0.633 41.657 40.800 0.373 0.000 1.050 332 D HN 0.499 nan 8.370 nan 0.000 0.491 333 R N 3.156 123.577 120.500 -0.131 0.000 2.334 333 R HA 0.168 4.509 4.340 0.001 0.000 0.220 333 R C 1.464 177.676 176.300 -0.146 0.000 0.917 333 R CA -0.128 55.692 56.100 -0.467 0.000 1.073 333 R CB 0.564 30.529 30.300 -0.557 0.000 1.056 333 R HN 0.291 nan 8.270 nan 0.000 0.506 334 R N 1.081 121.617 120.500 0.060 0.000 2.093 334 R HA 0.040 4.380 4.340 0.001 0.000 0.224 334 R C -1.552 174.853 176.300 0.174 0.000 1.101 334 R CA 0.240 56.468 56.100 0.213 0.000 0.979 334 R CB -1.272 29.300 30.300 0.454 0.000 0.877 334 R HN 0.146 nan 8.270 nan 0.000 0.441 335 P HA 0.018 nan 4.420 nan 0.000 0.268 335 P C -0.871 176.398 177.300 -0.051 0.000 1.204 335 P CA 0.307 63.222 63.100 -0.308 0.000 0.768 335 P CB 1.028 32.358 31.700 -0.618 0.000 0.842 336 A N 2.535 125.351 122.820 -0.006 0.000 2.287 336 A HA 0.275 4.595 4.320 0.001 0.000 0.273 336 A C 1.951 179.537 177.584 0.003 0.000 1.091 336 A CA 0.180 52.235 52.037 0.029 0.000 0.817 336 A CB -0.131 18.892 19.000 0.039 0.000 1.069 336 A HN 0.492 nan 8.150 nan 0.000 0.492 337 S N 0.451 116.177 115.700 0.043 0.000 2.387 337 S HA -0.198 4.272 4.470 0.001 0.000 0.230 337 S C 1.378 176.019 174.600 0.069 0.000 1.035 337 S CA 2.001 60.253 58.200 0.087 0.000 1.014 337 S CB -0.666 62.634 63.200 0.167 0.000 0.836 337 S HN 0.906 nan 8.310 nan 0.000 0.466 338 N N 0.901 119.626 118.700 0.041 0.000 2.362 338 N HA 0.081 4.822 4.740 0.001 0.000 0.204 338 N C 0.121 175.589 175.510 -0.071 0.000 1.166 338 N CA -0.240 52.807 53.050 -0.004 0.000 0.831 338 N CB -0.737 37.775 38.487 0.040 0.000 1.008 338 N HN 0.350 nan 8.380 nan 0.000 0.472 339 I N 1.343 121.851 120.570 -0.103 0.000 2.836 339 I HA 0.073 4.243 4.170 0.001 0.000 0.285 339 I C -0.061 175.968 176.117 -0.147 0.000 1.174 339 I CA -1.069 60.179 61.300 -0.086 0.000 1.405 339 I CB 0.487 38.408 38.000 -0.132 0.000 1.385 339 I HN 0.077 nan 8.210 nan 0.000 0.594 340 D N 8.656 129.065 120.400 0.016 0.000 2.339 340 D HA 0.235 4.875 4.640 0.001 0.000 0.241 340 D C -1.751 174.544 176.300 -0.007 0.000 1.183 340 D CA -2.178 51.882 54.000 0.099 0.000 0.859 340 D CB 1.422 42.472 40.800 0.416 0.000 1.067 340 D HN 0.290 nan 8.370 nan 0.000 0.484 341 P HA -0.227 nan 4.420 nan 0.000 0.216 341 P C 1.016 178.263 177.300 -0.089 0.000 1.150 341 P CA 1.171 64.090 63.100 -0.302 0.000 0.843 341 P CB 0.084 31.460 31.700 -0.540 0.000 0.787 342 Y N -0.020 120.398 120.300 0.196 0.000 2.128 342 Y HA -0.153 4.397 4.550 0.001 0.000 0.284 342 Y C 2.794 178.808 175.900 0.189 0.000 1.154 342 Y CA 0.782 59.034 58.100 0.253 0.000 1.149 342 Y CB -1.700 36.966 38.460 0.343 0.000 0.976 342 Y HN -0.144 nan 8.280 nan 0.000 0.505 343 L N -1.536 119.897 121.223 0.351 0.000 2.056 343 L HA -0.179 4.161 4.340 0.001 0.000 0.207 343 L C 2.342 179.283 176.870 0.119 0.000 1.078 343 L CA 0.854 55.834 54.840 0.233 0.000 0.749 343 L CB -0.805 41.429 42.059 0.292 0.000 0.901 343 L HN 0.082 nan 8.230 nan 0.000 0.433 344 V N 0.119 120.069 119.914 0.059 0.000 2.244 344 V HA -0.283 3.837 4.120 0.001 0.000 0.244 344 V C 2.791 178.845 176.094 -0.067 0.000 1.042 344 V CA 2.468 64.758 62.300 -0.018 0.000 1.006 344 V CB -0.739 30.973 31.823 -0.185 0.000 0.641 344 V HN 0.674 nan 8.190 nan 0.000 0.446 345 T N -1.678 112.765 114.554 -0.185 0.000 2.788 345 T HA -0.090 4.261 4.350 0.001 0.000 0.268 345 T C 1.939 176.680 174.700 0.068 0.000 1.044 345 T CA 1.506 63.366 62.100 -0.400 0.000 1.139 345 T CB -0.896 67.511 68.868 -0.768 0.000 0.867 345 T HN 0.477 nan 8.240 nan 0.000 0.454 346 G N 1.524 110.367 108.800 0.072 0.000 2.511 346 G HA2 -0.136 3.825 3.960 0.001 0.000 0.216 346 G HA3 -0.136 3.825 3.960 0.001 0.000 0.216 346 G C 1.493 176.349 174.900 -0.074 0.000 1.218 346 G CA 0.789 45.826 45.100 -0.104 0.000 0.788 346 G HN 0.542 nan 8.290 nan 0.000 0.560 347 I N 0.138 120.684 120.570 -0.041 0.000 2.493 347 I HA -0.098 4.072 4.170 0.001 0.000 0.254 347 I C 2.627 178.753 176.117 0.015 0.000 1.160 347 I CA 1.260 62.517 61.300 -0.073 0.000 1.445 347 I CB 0.032 37.901 38.000 -0.218 0.000 1.086 347 I HN 0.300 nan 8.210 nan 0.000 0.433 348 M N 0.033 119.694 119.600 0.102 0.000 2.086 348 M HA -0.258 4.222 4.480 0.001 0.000 0.261 348 M C 2.501 179.003 176.300 0.337 0.000 1.067 348 M CA 2.060 57.569 55.300 0.349 0.000 1.116 348 M CB -0.756 32.126 32.600 0.470 0.000 1.348 348 M HN 0.444 nan 8.290 nan 0.000 0.407 349 C N 0.584 120.060 119.300 0.293 0.000 2.432 349 C HA -0.170 4.291 4.460 0.001 0.000 0.277 349 C C 2.673 177.664 174.990 0.002 0.000 1.249 349 C CA 1.798 60.920 59.018 0.172 0.000 1.725 349 C CB -1.285 26.531 27.740 0.126 0.000 2.028 349 C HN 0.799 nan 8.230 nan 0.000 0.477 350 E N 0.077 120.284 120.200 0.011 0.000 2.086 350 E HA -0.296 4.054 4.350 0.001 0.000 0.200 350 E C 1.986 178.614 176.600 0.047 0.000 1.012 350 E CA 2.496 58.907 56.400 0.019 0.000 0.812 350 E CB -0.378 29.336 29.700 0.023 0.000 0.743 350 E HN 0.791 nan 8.360 nan 0.000 0.453 351 T N -2.283 112.344 114.554 0.121 0.000 3.051 351 T HA 0.089 4.440 4.350 0.001 0.000 0.255 351 T C 1.802 176.549 174.700 0.079 0.000 1.085 351 T CA 0.670 62.837 62.100 0.112 0.000 1.109 351 T CB 0.291 69.262 68.868 0.171 0.000 0.921 351 T HN 0.072 nan 8.240 nan 0.000 0.488 352 V N 0.381 120.361 119.914 0.110 0.000 2.500 352 V HA 0.044 4.164 4.120 0.001 0.000 0.243 352 V C 2.731 178.834 176.094 0.016 0.000 1.039 352 V CA 1.172 63.534 62.300 0.104 0.000 1.053 352 V CB -0.259 31.695 31.823 0.219 0.000 0.695 352 V HN 0.641 nan 8.190 nan 0.000 0.463 353 C N -0.383 118.850 119.300 -0.111 0.000 2.611 353 C HA 0.636 5.096 4.460 0.001 0.000 0.282 353 C C 1.167 175.996 174.990 -0.269 0.000 1.321 353 C CA 0.227 59.055 59.018 -0.316 0.000 1.747 353 C CB -0.481 26.803 27.740 -0.760 0.000 2.124 353 C HN 0.744 nan 8.230 nan 0.000 0.531 354 G N 0.283 108.992 108.800 -0.151 0.000 2.653 354 G HA2 0.458 4.418 3.960 0.001 0.000 0.656 354 G HA3 0.458 4.418 3.960 0.001 0.000 0.656 354 G C -0.535 174.475 174.900 0.184 0.000 1.419 354 G CA -0.425 44.727 45.100 0.087 0.000 0.862 354 G HN 0.605 nan 8.290 nan 0.000 0.639 355 A N 1.021 123.911 122.820 0.117 0.000 2.387 355 A HA 0.791 5.111 4.320 0.001 0.000 0.251 355 A C 0.577 178.227 177.584 0.109 0.000 1.113 355 A CA 0.400 52.495 52.037 0.097 0.000 0.794 355 A CB 0.248 19.279 19.000 0.052 0.000 1.069 355 A HN 1.397 nan 8.150 nan 0.000 0.506 356 I N -0.529 120.080 120.570 0.066 0.000 2.686 356 I HA 0.223 4.394 4.170 0.001 0.000 0.295 356 I C 0.272 176.401 176.117 0.019 0.000 1.114 356 I CA -0.606 60.715 61.300 0.035 0.000 1.038 356 I CB 2.330 40.342 38.000 0.021 0.000 1.238 356 I HN 0.897 nan 8.210 nan 0.000 0.420 357 D N 2.796 123.202 120.400 0.011 0.000 2.317 357 D HA -0.155 4.485 4.640 0.001 0.000 0.211 357 D C 1.099 177.404 176.300 0.008 0.000 0.966 357 D CA 0.880 54.885 54.000 0.009 0.000 0.876 357 D CB -0.049 40.755 40.800 0.007 0.000 0.927 357 D HN 0.560 nan 8.370 nan 0.000 0.519 358 N N 1.127 119.830 118.700 0.005 0.000 2.409 358 N HA -0.013 4.727 4.740 0.001 0.000 0.179 358 N C -0.328 175.186 175.510 0.006 0.000 1.032 358 N CA 0.662 53.715 53.050 0.005 0.000 0.898 358 N CB 0.341 38.826 38.487 -0.003 0.000 0.971 358 N HN 0.271 nan 8.380 nan 0.000 0.441 359 A N -0.813 122.009 122.820 0.003 0.000 2.589 359 A HA 0.452 4.772 4.320 0.001 0.000 0.296 359 A C -1.988 175.597 177.584 0.001 0.000 1.062 359 A CA -0.768 51.269 52.037 0.000 0.000 0.686 359 A CB 1.264 20.253 19.000 -0.018 0.000 1.282 359 A HN 0.158 nan 8.150 nan 0.000 0.404 360 D N 2.665 123.065 120.400 -0.001 0.000 2.473 360 D HA 0.390 5.030 4.640 0.001 0.000 0.253 360 D C 0.841 177.130 176.300 -0.017 0.000 1.233 360 D CA -0.530 53.466 54.000 -0.008 0.000 0.908 360 D CB 0.924 41.720 40.800 -0.007 0.000 1.170 360 D HN 0.259 nan 8.370 nan 0.000 0.558 361 M N 1.532 121.117 119.600 -0.026 0.000 2.065 361 M HA -0.134 4.347 4.480 0.001 0.000 0.259 361 M C 2.147 178.414 176.300 -0.055 0.000 1.069 361 M CA 1.497 56.776 55.300 -0.035 0.000 1.110 361 M CB -1.495 31.080 32.600 -0.042 0.000 1.328 361 M HN 0.563 nan 8.290 nan 0.000 0.405 362 T N -0.319 114.182 114.554 -0.089 0.000 2.833 362 T HA -0.146 4.205 4.350 0.001 0.000 0.269 362 T C 1.867 176.479 174.700 -0.147 0.000 1.054 362 T CA 1.373 63.366 62.100 -0.178 0.000 1.135 362 T CB 0.042 68.809 68.868 -0.168 0.000 0.869 362 T HN 0.372 nan 8.240 nan 0.000 0.466 363 K N 0.477 120.842 120.400 -0.059 0.000 2.097 363 K HA -0.027 4.293 4.320 0.001 0.000 0.205 363 K C 1.182 177.809 176.600 0.044 0.000 1.050 363 K CA 0.891 57.173 56.287 -0.010 0.000 0.938 363 K CB -0.200 32.298 32.500 -0.004 0.000 0.718 363 K HN 0.365 nan 8.250 nan 0.000 0.442 364 E N 0.774 120.989 120.200 0.026 0.000 2.070 364 E HA -0.116 4.234 4.350 0.001 0.000 0.249 364 E C -1.333 175.335 176.600 0.114 0.000 1.247 364 E CA 0.509 56.910 56.400 0.000 0.000 1.009 364 E CB -0.569 29.094 29.700 -0.062 0.000 1.093 364 E HN 0.032 nan 8.360 nan 0.000 0.443 365 F N 2.635 122.478 119.950 -0.177 0.000 3.181 365 F HA 0.123 4.650 4.527 0.001 0.000 0.418 365 F C -0.632 175.114 175.800 -0.090 0.000 1.117 365 F CA -0.590 57.329 58.000 -0.134 0.000 1.255 365 F CB 0.327 39.275 39.000 -0.088 0.000 2.615 365 F HN 0.360 nan 8.300 nan 0.000 0.640 366 E N 0.000 120.152 120.200 -0.080 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 366 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440