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_L 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 0.000 176.305 176.300 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 0.008 0.000 0.687 22 G N 0.229 109.036 108.800 0.011 0.000 2.258 22 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.233 22 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.233 22 G C 0.247 175.152 174.900 0.008 0.000 1.006 22 G CA 0.253 45.358 45.100 0.009 0.000 0.620 22 G HN 0.355 nan 8.290 nan 0.000 0.511 23 R N -0.354 120.151 120.500 0.010 0.000 2.607 23 R HA 0.763 5.102 4.340 -0.003 0.000 0.261 23 R C -0.280 176.031 176.300 0.019 0.000 1.051 23 R CA -0.733 55.372 56.100 0.008 0.000 1.110 23 R CB 0.810 31.112 30.300 0.004 0.000 1.158 23 R HN 0.138 nan 8.270 nan 0.000 0.543 24 I N 1.658 122.239 120.570 0.018 0.000 2.569 24 I HA 0.381 4.550 4.170 -0.003 0.000 0.296 24 I C -0.362 175.781 176.117 0.043 0.000 1.028 24 I CA -0.994 60.327 61.300 0.035 0.000 1.082 24 I CB 1.962 39.979 38.000 0.029 0.000 1.264 24 I HN 0.479 nan 8.210 nan 0.000 0.429 25 I N 4.568 125.181 120.570 0.072 0.000 2.339 25 I HA 0.554 4.722 4.170 -0.003 0.000 0.290 25 I C 0.144 176.341 176.117 0.132 0.000 0.994 25 I CA -0.692 60.664 61.300 0.092 0.000 1.191 25 I CB 1.699 39.762 38.000 0.105 0.000 1.343 25 I HN 0.590 nan 8.210 nan 0.000 0.458 26 A N 5.003 127.912 122.820 0.148 0.000 2.258 26 A HA 0.522 4.840 4.320 -0.003 0.000 0.316 26 A C -0.413 177.374 177.584 0.337 0.000 1.279 26 A CA -0.479 51.692 52.037 0.222 0.000 0.876 26 A CB 0.786 19.925 19.000 0.232 0.000 1.170 26 A HN 0.694 nan 8.150 nan 0.000 0.520 27 E N 1.953 122.341 120.200 0.315 0.000 2.152 27 E HA 0.408 4.757 4.350 -0.003 0.000 0.285 27 E C -1.523 175.298 176.600 0.369 0.000 1.043 27 E CA -0.009 56.598 56.400 0.345 0.000 0.839 27 E CB 0.144 30.000 29.700 0.259 0.000 1.069 27 E HN 0.488 nan 8.360 nan 0.000 0.399 28 Y N 3.050 123.533 120.300 0.306 0.000 2.336 28 Y HA 0.323 4.871 4.550 -0.003 0.000 0.335 28 Y C -0.096 175.917 175.900 0.188 0.000 1.046 28 Y CA -0.608 57.688 58.100 0.328 0.000 1.198 28 Y CB 1.024 39.824 38.460 0.566 0.000 1.182 28 Y HN 0.231 nan 8.280 nan 0.000 0.502 29 V N 4.817 124.803 119.914 0.120 0.000 2.495 29 V HA 0.491 4.610 4.120 -0.003 0.000 0.298 29 V C -0.758 175.369 176.094 0.056 0.000 1.031 29 V CA -1.001 61.199 62.300 -0.166 0.000 0.871 29 V CB 0.995 32.504 31.823 -0.523 0.000 0.988 29 V HN 0.847 nan 8.190 nan 0.000 0.432 30 W N 4.114 125.262 121.300 -0.253 0.000 3.038 30 W HA 0.869 5.527 4.660 -0.003 0.000 0.347 30 W C -1.714 174.578 176.519 -0.379 0.000 1.219 30 W CA -1.216 55.964 57.345 -0.275 0.000 1.142 30 W CB 0.990 30.308 29.460 -0.236 0.000 1.484 30 W HN 0.368 nan 8.180 nan 0.000 0.586 31 I N 3.168 123.627 120.570 -0.186 0.000 2.392 31 I HA 0.224 4.392 4.170 -0.003 0.000 0.295 31 I C -0.025 175.966 176.117 -0.209 0.000 0.985 31 I CA -0.742 60.291 61.300 -0.444 0.000 1.221 31 I CB 1.002 38.584 38.000 -0.697 0.000 1.366 31 I HN 0.508 nan 8.210 nan 0.000 0.467 32 D N 4.223 124.424 120.400 -0.331 0.000 2.539 32 D HA 0.185 4.824 4.640 -0.003 0.000 0.276 32 D C 1.007 176.945 176.300 -0.604 0.000 1.206 32 D CA -0.693 53.130 54.000 -0.294 0.000 1.081 32 D CB 0.805 41.426 40.800 -0.297 0.000 1.142 32 D HN 0.571 nan 8.370 nan 0.000 0.595 33 G N -1.717 106.623 108.800 -0.767 0.000 3.026 33 G HA2 0.161 4.120 3.960 -0.003 0.000 0.208 33 G HA3 0.161 4.120 3.960 -0.003 0.000 0.208 33 G C 0.766 175.186 174.900 -0.800 0.000 1.169 33 G CA 0.923 45.100 45.100 -1.537 0.000 0.788 33 G HN 0.761 nan 8.290 nan 0.000 0.533 34 T N -3.592 110.686 114.554 -0.461 0.000 2.780 34 T HA 0.528 4.876 4.350 -0.003 0.000 0.263 34 T C 1.310 175.898 174.700 -0.187 0.000 0.993 34 T CA 0.247 62.206 62.100 -0.236 0.000 1.010 34 T CB 1.487 70.260 68.868 -0.159 0.000 1.642 34 T HN 0.057 nan 8.240 nan 0.000 0.587 35 G N 0.537 109.290 108.800 -0.078 0.000 3.518 35 G HA2 0.382 4.340 3.960 -0.003 0.000 0.273 35 G HA3 0.382 4.340 3.960 -0.003 0.000 0.273 35 G C -0.304 174.605 174.900 0.014 0.000 1.199 35 G CA -0.589 44.513 45.100 0.004 0.000 0.899 35 G HN 0.657 nan 8.290 nan 0.000 0.533 36 N N -0.578 118.053 118.700 -0.114 0.000 2.457 36 N HA 0.612 5.350 4.740 -0.003 0.000 0.290 36 N C -0.646 174.693 175.510 -0.285 0.000 1.232 36 N CA -0.825 52.124 53.050 -0.168 0.000 0.852 36 N CB 1.681 40.028 38.487 -0.233 0.000 1.313 36 N HN -0.207 nan 8.380 nan 0.000 0.522 37 L N 1.029 122.075 121.223 -0.294 0.000 2.421 37 L HA 0.521 4.860 4.340 -0.003 0.000 0.263 37 L C 0.423 176.957 176.870 -0.560 0.000 1.122 37 L CA -0.053 54.553 54.840 -0.390 0.000 0.804 37 L CB 0.223 42.199 42.059 -0.138 0.000 1.150 37 L HN 0.507 nan 8.230 nan 0.000 0.457 38 R N 0.899 120.836 120.500 -0.938 0.000 2.808 38 R HA 0.740 5.078 4.340 -0.003 0.000 0.272 38 R C -0.883 174.598 176.300 -1.365 0.000 0.995 38 R CA -0.656 54.737 56.100 -1.178 0.000 0.917 38 R CB 2.238 31.560 30.300 -1.629 0.000 1.217 38 R HN 0.790 nan 8.270 nan 0.000 0.471 39 S N 0.039 115.186 115.700 -0.921 0.000 2.552 39 S HA 0.640 5.109 4.470 -0.003 0.000 0.272 39 S C -1.328 173.193 174.600 -0.132 0.000 1.150 39 S CA -1.000 56.910 58.200 -0.482 0.000 0.849 39 S CB 2.535 65.600 63.200 -0.226 0.000 1.113 39 S HN 0.643 nan 8.310 nan 0.000 0.458 40 K N 0.424 120.904 120.400 0.133 0.000 2.522 40 K HA 0.816 5.134 4.320 -0.003 0.000 0.275 40 K C -0.348 176.484 176.600 0.387 0.000 1.006 40 K CA -1.157 55.244 56.287 0.190 0.000 0.890 40 K CB 1.529 34.087 32.500 0.096 0.000 1.475 40 K HN 0.892 nan 8.250 nan 0.000 0.441 41 G N 0.746 109.769 108.800 0.371 0.000 2.453 41 G HA2 0.693 4.651 3.960 -0.003 0.000 0.323 41 G HA3 0.693 4.651 3.960 -0.003 0.000 0.323 41 G C -1.240 173.839 174.900 0.297 0.000 1.198 41 G CA -1.076 44.239 45.100 0.357 0.000 0.959 41 G HN 0.730 nan 8.290 nan 0.000 0.482 42 R N -0.305 120.255 120.500 0.100 0.000 2.673 42 R HA 0.619 4.957 4.340 -0.003 0.000 0.281 42 R C -0.965 175.291 176.300 -0.073 0.000 0.991 42 R CA -0.743 55.284 56.100 -0.122 0.000 0.896 42 R CB 1.235 31.143 30.300 -0.653 0.000 1.201 42 R HN 0.363 nan 8.270 nan 0.000 0.457 43 T N 3.538 118.051 114.554 -0.067 0.000 2.884 43 T HA 0.311 4.659 4.350 -0.003 0.000 0.298 43 T C 0.158 174.812 174.700 -0.077 0.000 0.998 43 T CA -0.250 61.825 62.100 -0.042 0.000 1.124 43 T CB 0.448 69.301 68.868 -0.026 0.000 0.931 43 T HN 0.291 nan 8.240 nan 0.000 0.531 44 L N 2.829 124.025 121.223 -0.046 0.000 2.354 44 L HA 0.462 4.800 4.340 -0.003 0.000 0.269 44 L C 1.270 178.119 176.870 -0.035 0.000 1.005 44 L CA -1.204 53.603 54.840 -0.054 0.000 0.819 44 L CB 1.693 43.725 42.059 -0.045 0.000 1.311 44 L HN 0.461 nan 8.230 nan 0.000 0.423 45 K N 1.145 121.522 120.400 -0.040 0.000 2.148 45 K HA -0.050 4.268 4.320 -0.003 0.000 0.204 45 K C 0.369 176.958 176.600 -0.019 0.000 1.050 45 K CA 1.171 57.441 56.287 -0.028 0.000 0.942 45 K CB 0.053 32.535 32.500 -0.030 0.000 0.724 45 K HN 0.520 nan 8.250 nan 0.000 0.446 46 K N 0.484 120.871 120.400 -0.021 0.000 2.508 46 K HA 0.194 4.512 4.320 -0.003 0.000 0.260 46 K C -0.742 175.851 176.600 -0.013 0.000 0.949 46 K CA -0.786 55.492 56.287 -0.014 0.000 0.834 46 K CB 2.201 34.691 32.500 -0.017 0.000 1.365 46 K HN -0.201 nan 8.250 nan 0.000 0.437 47 R N 2.909 123.408 120.500 -0.001 0.000 2.619 47 R HA -0.011 4.328 4.340 -0.003 0.000 0.268 47 R C -0.293 175.999 176.300 -0.013 0.000 0.990 47 R CA 0.060 56.164 56.100 0.007 0.000 1.092 47 R CB 0.244 30.555 30.300 0.019 0.000 0.935 47 R HN 0.454 nan 8.270 nan 0.000 0.415 48 I N 4.155 124.711 120.570 -0.023 0.000 2.385 48 I HA 0.093 4.261 4.170 -0.003 0.000 0.294 48 I C 1.279 177.387 176.117 -0.016 0.000 0.988 48 I CA 0.016 61.261 61.300 -0.091 0.000 1.265 48 I CB 1.579 39.417 38.000 -0.269 0.000 1.388 48 I HN 0.828 nan 8.210 nan 0.000 0.480 49 T N -0.124 114.420 114.554 -0.018 0.000 3.058 49 T HA 0.210 4.558 4.350 -0.003 0.000 0.278 49 T C 0.366 175.124 174.700 0.097 0.000 0.974 49 T CA -0.192 61.947 62.100 0.066 0.000 0.893 49 T CB 0.158 69.048 68.868 0.036 0.000 1.138 49 T HN 0.608 nan 8.240 nan 0.000 0.529 50 S N 0.242 115.953 115.700 0.018 0.000 2.552 50 S HA 0.463 4.932 4.470 -0.003 0.000 0.272 50 S C 0.603 175.165 174.600 -0.064 0.000 1.150 50 S CA -0.966 57.273 58.200 0.065 0.000 0.849 50 S CB 0.533 63.759 63.200 0.043 0.000 1.113 50 S HN 0.154 nan 8.310 nan 0.000 0.458 51 I N 0.908 121.509 120.570 0.053 0.000 2.399 51 I HA -0.170 3.998 4.170 -0.003 0.000 0.254 51 I C 1.589 177.667 176.117 -0.065 0.000 1.146 51 I CA 1.285 62.568 61.300 -0.028 0.000 1.412 51 I CB -0.678 37.375 38.000 0.089 0.000 1.076 51 I HN 0.630 nan 8.210 nan 0.000 0.432 52 D N 1.194 121.575 120.400 -0.033 0.000 2.221 52 D HA -0.185 4.453 4.640 -0.003 0.000 0.204 52 D C 2.209 178.480 176.300 -0.047 0.000 0.982 52 D CA 1.225 55.208 54.000 -0.028 0.000 0.857 52 D CB -0.192 40.599 40.800 -0.015 0.000 0.934 52 D HN 0.569 nan 8.370 nan 0.000 0.475 53 Q N -0.166 119.586 119.800 -0.080 0.000 2.297 53 Q HA 0.060 4.398 4.340 -0.003 0.000 0.204 53 Q C 0.569 176.518 176.000 -0.085 0.000 0.962 53 Q CA 0.204 55.956 55.803 -0.084 0.000 0.879 53 Q CB 0.248 28.925 28.738 -0.102 0.000 0.947 53 Q HN 0.270 nan 8.270 nan 0.000 0.462 54 L N 3.770 124.930 121.223 -0.104 0.000 2.361 54 L HA 0.191 4.530 4.340 -0.003 0.000 0.278 54 L C -1.913 174.973 176.870 0.027 0.000 1.113 54 L CA -1.784 53.023 54.840 -0.055 0.000 0.849 54 L CB 0.081 42.070 42.059 -0.117 0.000 1.155 54 L HN -0.012 nan 8.230 nan 0.000 0.452 55 P HA 0.098 nan 4.420 nan 0.000 0.272 55 P C -0.328 177.063 177.300 0.152 0.000 1.223 55 P CA -0.407 62.721 63.100 0.047 0.000 0.784 55 P CB 0.907 32.575 31.700 -0.053 0.000 0.923 56 E N 0.149 120.427 120.200 0.129 0.000 2.410 56 E HA 0.143 4.491 4.350 -0.003 0.000 0.255 56 E C -0.761 175.999 176.600 0.268 0.000 1.194 56 E CA 0.317 56.844 56.400 0.212 0.000 0.955 56 E CB 0.350 30.148 29.700 0.164 0.000 0.988 56 E HN 0.423 nan 8.360 nan 0.000 0.461 57 W N 0.538 121.867 121.300 0.048 0.000 2.826 57 W HA 0.260 4.918 4.660 -0.003 0.000 0.410 57 W C -1.511 174.926 176.519 -0.138 0.000 1.128 57 W CA -0.423 56.858 57.345 -0.108 0.000 1.176 57 W CB 0.459 29.712 29.460 -0.345 0.000 1.475 57 W HN 0.689 nan 8.180 nan 0.000 0.588 58 N N 0.658 119.140 118.700 -0.363 0.000 3.020 58 N HA 0.621 5.360 4.740 -0.003 0.000 0.248 58 N C -1.492 173.611 175.510 -0.679 0.000 1.480 58 N CA -0.384 52.303 53.050 -0.606 0.000 0.874 58 N CB 2.618 40.622 38.487 -0.805 0.000 1.433 58 N HN 0.461 nan 8.380 nan 0.000 0.530 59 F N -2.182 117.329 119.950 -0.731 0.000 2.831 59 F HA 0.468 4.994 4.527 -0.002 0.000 0.318 59 F C -1.403 174.170 175.800 -0.378 0.000 1.174 59 F CA -1.083 56.574 58.000 -0.573 0.000 0.918 59 F CB 0.765 39.377 39.000 -0.646 0.000 1.364 59 F HN 0.288 nan 8.300 nan 0.000 0.475 60 D N 0.954 121.326 120.400 -0.046 0.000 2.422 60 D HA 0.259 4.897 4.640 -0.003 0.000 0.227 60 D C 1.255 177.558 176.300 0.005 0.000 1.190 60 D CA 0.252 54.192 54.000 -0.100 0.000 0.905 60 D CB 1.124 41.912 40.800 -0.021 0.000 1.034 60 D HN 0.869 nan 8.370 nan 0.000 0.507 61 G N 2.345 110.988 108.800 -0.261 0.000 2.501 61 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.220 61 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.220 61 G C 1.431 176.351 174.900 0.034 0.000 1.114 61 G CA 1.008 46.056 45.100 -0.086 0.000 0.757 61 G HN 0.539 nan 8.290 nan 0.000 0.559 62 S N -0.079 115.612 115.700 -0.015 0.000 2.461 62 S HA 0.043 4.512 4.470 -0.003 0.000 0.228 62 S C 2.088 176.700 174.600 0.020 0.000 1.005 62 S CA 1.226 59.422 58.200 -0.008 0.000 0.942 62 S CB -0.037 63.144 63.200 -0.031 0.000 0.776 62 S HN 0.140 nan 8.310 nan 0.000 0.514 63 S N 1.356 117.086 115.700 0.050 0.000 2.593 63 S HA 0.107 4.576 4.470 -0.003 0.000 0.217 63 S C 1.355 175.981 174.600 0.042 0.000 0.966 63 S CA 0.691 58.917 58.200 0.042 0.000 0.914 63 S CB 0.193 63.422 63.200 0.048 0.000 0.776 63 S HN 0.903 nan 8.310 nan 0.000 0.523 64 T N -1.450 113.152 114.554 0.080 0.000 3.170 64 T HA 0.269 4.617 4.350 -0.003 0.000 0.288 64 T C 0.237 174.922 174.700 -0.026 0.000 0.992 64 T CA -0.357 61.765 62.100 0.037 0.000 0.909 64 T CB -0.225 68.725 68.868 0.137 0.000 1.133 64 T HN 0.119 nan 8.240 nan 0.000 0.530 65 N N 1.667 120.364 118.700 -0.006 0.000 2.746 65 N HA -0.170 4.568 4.740 -0.003 0.000 0.250 65 N C 0.251 175.769 175.510 0.013 0.000 1.055 65 N CA 0.990 54.027 53.050 -0.022 0.000 0.699 65 N CB -1.383 37.050 38.487 -0.089 0.000 0.919 65 N HN 0.836 nan 8.380 nan 0.000 0.548 66 Q N -1.826 118.031 119.800 0.095 0.000 2.143 66 Q HA 0.473 4.811 4.340 -0.003 0.000 0.242 66 Q C 0.079 176.142 176.000 0.105 0.000 0.790 66 Q CA 0.554 56.480 55.803 0.204 0.000 0.954 66 Q CB 1.153 30.021 28.738 0.218 0.000 1.155 66 Q HN 0.442 nan 8.270 nan 0.000 0.474 67 A N 0.844 123.677 122.820 0.021 0.000 2.593 67 A HA 0.617 4.935 4.320 -0.003 0.000 0.290 67 A C -2.482 175.043 177.584 -0.098 0.000 1.126 67 A CA -1.086 50.910 52.037 -0.067 0.000 0.695 67 A CB 0.936 19.860 19.000 -0.127 0.000 1.290 67 A HN -0.134 nan 8.150 nan 0.000 0.414 68 P HA 0.259 nan 4.420 nan 0.000 0.245 68 P C 0.680 177.843 177.300 -0.228 0.000 1.199 68 P CA 1.164 64.109 63.100 -0.259 0.000 0.807 68 P CB 0.772 32.171 31.700 -0.501 0.000 1.002 69 G N 0.030 108.694 108.800 -0.226 0.000 2.151 69 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.156 69 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.156 69 G C -0.173 174.772 174.900 0.076 0.000 1.017 69 G CA -0.109 44.968 45.100 -0.037 0.000 0.686 69 G HN 0.678 nan 8.290 nan 0.000 0.503 74 I N 2.012 122.108 120.570 -0.790 0.000 2.707 74 I HA 0.499 4.667 4.170 -0.003 0.000 0.309 74 I C -0.438 175.162 176.117 -0.861 0.000 1.001 74 I CA -0.648 60.212 61.300 -0.734 0.000 1.129 74 I CB 1.145 38.647 38.000 -0.829 0.000 1.308 74 I HN 0.161 nan 8.210 nan 0.000 0.466 75 Y N 3.880 123.975 120.300 -0.341 0.000 2.420 75 Y HA 0.629 5.178 4.550 -0.003 0.000 0.334 75 Y C -0.515 175.360 175.900 -0.041 0.000 1.094 75 Y CA -0.685 57.312 58.100 -0.171 0.000 1.126 75 Y CB 1.210 39.628 38.460 -0.070 0.000 1.217 75 Y HN 0.197 nan 8.280 nan 0.000 0.462 76 L N 3.442 124.759 121.223 0.156 0.000 2.294 76 L HA 0.463 4.802 4.340 -0.003 0.000 0.283 76 L C -0.592 176.451 176.870 0.289 0.000 1.015 76 L CA -0.586 54.380 54.840 0.209 0.000 0.831 76 L CB 1.028 43.203 42.059 0.193 0.000 1.217 76 L HN 0.460 nan 8.230 nan 0.000 0.420 77 K N 4.850 125.411 120.400 0.268 0.000 2.264 77 K HA 0.359 4.677 4.320 -0.003 0.000 0.277 77 K C -2.403 174.303 176.600 0.178 0.000 1.067 77 K CA -1.765 54.633 56.287 0.184 0.000 0.900 77 K CB 1.122 33.655 32.500 0.054 0.000 1.124 77 K HN 0.158 nan 8.250 nan 0.000 0.469 78 P HA -0.109 nan 4.420 nan 0.000 0.264 78 P C -0.053 177.294 177.300 0.078 0.000 1.183 78 P CA 0.137 63.273 63.100 0.060 0.000 0.763 78 P CB 0.876 32.582 31.700 0.009 0.000 0.807 79 V N 2.004 121.971 119.914 0.088 0.000 3.251 79 V HA 0.437 4.555 4.120 -0.003 0.000 0.239 79 V C 0.467 176.622 176.094 0.102 0.000 1.332 79 V CA 1.179 63.547 62.300 0.114 0.000 1.224 79 V CB 0.513 32.427 31.823 0.151 0.000 1.004 79 V HN 0.674 nan 8.190 nan 0.000 0.464 80 A N -0.030 122.846 122.820 0.094 0.000 2.606 80 A HA 0.836 5.154 4.320 -0.003 0.000 0.293 80 A C -1.786 175.794 177.584 -0.007 0.000 1.082 80 A CA -0.416 51.621 52.037 0.001 0.000 0.685 80 A CB 1.755 20.774 19.000 0.031 0.000 1.284 80 A HN 0.626 nan 8.150 nan 0.000 0.408 81 Y N -1.416 118.595 120.300 -0.481 0.000 2.581 81 Y HA 0.837 5.385 4.550 -0.004 0.000 0.337 81 Y C -1.753 173.781 175.900 -0.610 0.000 1.108 81 Y CA -1.509 56.382 58.100 -0.349 0.000 1.033 81 Y CB 0.782 39.148 38.460 -0.157 0.000 1.318 81 Y HN 0.715 nan 8.280 nan 0.000 0.459 82 Y N 0.544 120.874 120.300 0.051 0.000 2.625 82 Y HA 0.677 5.225 4.550 -0.004 0.000 0.338 82 Y C -2.744 173.252 175.900 0.160 0.000 1.123 82 Y CA -3.027 55.077 58.100 0.007 0.000 1.046 82 Y CB 1.909 40.437 38.460 0.112 0.000 1.299 82 Y HN 0.385 nan 8.280 nan 0.000 0.464 83 P HA -0.021 nan 4.420 nan 0.000 0.268 83 P C -0.702 176.854 177.300 0.428 0.000 1.204 83 P CA 0.084 63.349 63.100 0.275 0.000 0.768 83 P CB 0.576 32.280 31.700 0.007 0.000 0.842 84 D N 4.587 125.224 120.400 0.395 0.000 2.338 84 D HA 0.069 4.707 4.640 -0.003 0.000 0.255 84 D C -1.509 174.825 176.300 0.057 0.000 1.237 84 D CA -1.972 52.223 54.000 0.324 0.000 0.883 84 D CB 0.715 41.704 40.800 0.315 0.000 1.087 84 D HN 0.142 nan 8.370 nan 0.000 0.485 85 P HA -0.057 nan 4.420 nan 0.000 0.222 85 P C 0.851 177.597 177.300 -0.924 0.000 1.147 85 P CA 0.849 63.361 63.100 -0.980 0.000 0.790 85 P CB 0.075 30.941 31.700 -1.391 0.000 0.780 86 F N -0.486 119.333 119.950 -0.218 0.000 2.243 86 F HA 0.159 4.685 4.527 -0.001 0.000 0.287 86 F C 2.493 178.240 175.800 -0.089 0.000 1.067 86 F CA 0.720 58.636 58.000 -0.139 0.000 1.304 86 F CB -0.891 38.078 39.000 -0.053 0.000 1.087 86 F HN -0.326 nan 8.300 nan 0.000 0.513 87 R N 0.409 121.008 120.500 0.165 0.000 2.193 87 R HA 0.068 4.406 4.340 -0.003 0.000 0.213 87 R C 0.608 176.939 176.300 0.051 0.000 1.055 87 R CA 0.225 56.393 56.100 0.114 0.000 0.995 87 R CB -0.180 30.212 30.300 0.154 0.000 0.893 87 R HN 0.260 nan 8.270 nan 0.000 0.459 88 R N -1.575 118.927 120.500 0.002 0.000 3.596 88 R HA -0.286 4.052 4.340 -0.003 0.000 0.573 88 R C 0.843 177.218 176.300 0.125 0.000 0.241 88 R CA 0.981 57.092 56.100 0.018 0.000 1.773 88 R CB -1.519 28.718 30.300 -0.106 0.000 0.930 88 R HN 0.495 nan 8.270 nan 0.000 0.597 89 G N -0.107 108.779 108.800 0.142 0.000 2.564 89 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.273 89 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.273 89 G C -0.122 174.857 174.900 0.132 0.000 1.242 89 G CA 0.650 45.819 45.100 0.115 0.000 0.951 89 G HN 0.709 nan 8.290 nan 0.000 0.564 90 D N 1.884 122.343 120.400 0.099 0.000 2.319 90 D HA 0.116 4.754 4.640 -0.003 0.000 0.230 90 D C 0.906 177.276 176.300 0.116 0.000 1.094 90 D CA -0.008 54.050 54.000 0.096 0.000 0.856 90 D CB -0.278 40.562 40.800 0.066 0.000 0.915 90 D HN 0.297 nan 8.370 nan 0.000 0.517 91 N N 1.200 119.982 118.700 0.136 0.000 2.503 91 N HA 0.221 4.960 4.740 -0.003 0.000 0.267 91 N C 0.251 175.884 175.510 0.206 0.000 1.214 91 N CA -0.027 53.115 53.050 0.153 0.000 0.959 91 N CB 1.940 40.515 38.487 0.147 0.000 1.142 91 N HN 0.187 nan 8.380 nan 0.000 0.455 92 I N -1.436 119.265 120.570 0.218 0.000 2.894 92 I HA 0.435 4.604 4.170 -0.003 0.000 0.302 92 I C -1.455 174.835 176.117 0.288 0.000 1.188 92 I CA -0.780 60.683 61.300 0.273 0.000 1.014 92 I CB 2.118 40.277 38.000 0.266 0.000 1.242 92 I HN 0.028 nan 8.210 nan 0.000 0.430 93 V N 6.050 126.174 119.914 0.351 0.000 2.435 93 V HA 0.442 4.560 4.120 -0.003 0.000 0.290 93 V C -0.149 176.094 176.094 0.249 0.000 1.030 93 V CA -0.573 61.913 62.300 0.311 0.000 0.881 93 V CB 1.594 33.670 31.823 0.421 0.000 0.983 93 V HN 0.523 nan 8.190 nan 0.000 0.445 94 V N 6.010 125.964 119.914 0.066 0.000 2.350 94 V HA 0.351 4.470 4.120 -0.003 0.000 0.285 94 V C -0.263 175.792 176.094 -0.064 0.000 1.014 94 V CA -0.594 61.660 62.300 -0.076 0.000 0.831 94 V CB 1.561 33.063 31.823 -0.535 0.000 1.000 94 V HN 0.680 nan 8.190 nan 0.000 0.433 95 L N 5.820 127.084 121.223 0.069 0.000 2.369 95 L HA 0.707 5.045 4.340 -0.003 0.000 0.279 95 L C 0.380 177.301 176.870 0.086 0.000 1.108 95 L CA 0.327 55.222 54.840 0.091 0.000 0.852 95 L CB 0.464 42.639 42.059 0.195 0.000 1.169 95 L HN 0.744 nan 8.230 nan 0.000 0.452 96 A N 4.790 127.686 122.820 0.126 0.000 2.350 96 A HA 0.908 5.226 4.320 -0.003 0.000 0.324 96 A C -0.438 177.261 177.584 0.192 0.000 1.118 96 A CA -0.214 51.928 52.037 0.175 0.000 0.783 96 A CB 1.145 20.306 19.000 0.268 0.000 1.236 96 A HN 1.030 nan 8.150 nan 0.000 0.457 97 A N 0.519 123.460 122.820 0.202 0.000 2.304 97 A HA 0.552 4.871 4.320 -0.003 0.000 0.301 97 A C -0.182 177.514 177.584 0.186 0.000 1.132 97 A CA -0.321 51.816 52.037 0.166 0.000 0.819 97 A CB 0.219 19.347 19.000 0.213 0.000 1.094 97 A HN 0.969 nan 8.150 nan 0.000 0.492 98 C N 1.755 121.063 119.300 0.013 0.000 2.265 98 C HA 0.550 5.009 4.460 -0.003 0.000 0.332 98 C C -0.619 174.263 174.990 -0.180 0.000 1.248 98 C CA -0.199 58.828 59.018 0.016 0.000 1.727 98 C CB -1.939 25.837 27.740 0.060 0.000 2.348 98 C HN 0.676 nan 8.230 nan 0.000 0.519 99 Y N 2.763 123.069 120.300 0.010 0.000 2.364 99 Y HA 0.345 4.893 4.550 -0.003 0.000 0.340 99 Y C 0.807 176.707 175.900 0.000 0.000 0.975 99 Y CA -0.641 57.449 58.100 -0.016 0.000 1.089 99 Y CB 0.961 39.394 38.460 -0.045 0.000 1.192 99 Y HN 0.625 nan 8.280 nan 0.000 0.454 100 N N 2.311 121.059 118.700 0.080 0.000 2.288 100 N HA -0.067 4.671 4.740 -0.003 0.000 0.237 100 N C 0.816 176.363 175.510 0.061 0.000 1.311 100 N CA 0.081 53.162 53.050 0.052 0.000 0.909 100 N CB 0.471 38.959 38.487 0.002 0.000 1.167 100 N HN 0.755 nan 8.380 nan 0.000 0.476 101 N N 0.647 119.378 118.700 0.052 0.000 2.520 101 N HA -0.144 4.595 4.740 -0.003 0.000 0.185 101 N C -0.036 175.422 175.510 -0.087 0.000 1.068 101 N CA 0.774 53.793 53.050 -0.052 0.000 0.911 101 N CB -0.181 38.327 38.487 0.035 0.000 0.961 101 N HN 0.418 nan 8.380 nan 0.000 0.446 102 D N 0.716 121.092 120.400 -0.041 0.000 2.178 102 D HA -0.029 4.609 4.640 -0.003 0.000 0.201 102 D C 1.651 177.918 176.300 -0.054 0.000 0.980 102 D CA 1.786 55.763 54.000 -0.039 0.000 0.842 102 D CB -0.436 40.354 40.800 -0.017 0.000 0.948 102 D HN 0.538 nan 8.370 nan 0.000 0.472 103 G N -0.077 108.695 108.800 -0.046 0.000 2.195 103 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.224 103 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.224 103 G C 0.533 175.473 174.900 0.066 0.000 0.990 103 G CA 0.405 45.478 45.100 -0.044 0.000 0.639 103 G HN 0.507 nan 8.290 nan 0.000 0.514 104 T N 0.575 115.162 114.554 0.055 0.000 2.907 104 T HA 0.550 4.899 4.350 -0.003 0.000 0.298 104 T C -2.563 172.158 174.700 0.035 0.000 1.017 104 T CA -1.384 60.745 62.100 0.049 0.000 1.118 104 T CB 1.861 70.731 68.868 0.004 0.000 0.948 104 T HN 0.089 nan 8.240 nan 0.000 0.531 105 P HA 0.166 nan 4.420 nan 0.000 0.266 105 P C 0.199 177.366 177.300 -0.220 0.000 1.215 105 P CA -0.299 62.544 63.100 -0.429 0.000 0.763 105 P CB 0.140 31.619 31.700 -0.367 0.000 0.806 106 N N 3.192 121.762 118.700 -0.216 0.000 2.226 106 N HA -0.154 4.584 4.740 -0.003 0.000 0.232 106 N C 1.263 176.709 175.510 -0.106 0.000 1.255 106 N CA 0.639 53.632 53.050 -0.096 0.000 0.855 106 N CB 0.471 38.945 38.487 -0.020 0.000 1.095 106 N HN 0.219 nan 8.380 nan 0.000 0.444 107 K N 0.992 121.306 120.400 -0.143 0.000 2.097 107 K HA -0.238 4.081 4.320 -0.003 0.000 0.214 107 K C 0.826 177.157 176.600 -0.448 0.000 1.052 107 K CA 1.842 57.904 56.287 -0.375 0.000 0.932 107 K CB -0.328 31.721 32.500 -0.751 0.000 0.716 107 K HN 0.559 nan 8.250 nan 0.000 0.455 108 F N 0.167 120.042 119.950 -0.125 0.000 2.660 108 F HA 0.126 4.651 4.527 -0.003 0.000 0.302 108 F C 0.579 176.070 175.800 -0.516 0.000 1.103 108 F CA -0.632 57.166 58.000 -0.337 0.000 1.340 108 F CB 0.004 38.876 39.000 -0.213 0.000 1.048 108 F HN -0.084 nan 8.300 nan 0.000 0.551 109 N N 0.865 119.437 118.700 -0.214 0.000 2.437 109 N HA 0.021 4.759 4.740 -0.003 0.000 0.243 109 N C 0.193 175.662 175.510 -0.069 0.000 1.041 109 N CA 0.199 53.115 53.050 -0.222 0.000 0.940 109 N CB 0.120 38.429 38.487 -0.297 0.000 1.133 109 N HN 0.154 nan 8.380 nan 0.000 0.506 110 H N 2.184 121.256 119.070 0.003 0.000 2.672 110 H HA 0.166 4.720 4.556 -0.003 0.000 0.277 110 H C 1.446 176.732 175.328 -0.069 0.000 1.074 110 H CA -0.126 55.948 56.048 0.044 0.000 1.173 110 H CB 0.468 30.337 29.762 0.179 0.000 1.558 110 H HN 0.564 nan 8.280 nan 0.000 0.539 111 R N 0.252 120.579 120.500 -0.289 0.000 2.075 111 R HA -0.141 4.198 4.340 -0.003 0.000 0.232 111 R C 1.888 178.115 176.300 -0.123 0.000 1.126 111 R CA 1.254 56.959 56.100 -0.659 0.000 0.963 111 R CB 0.001 29.756 30.300 -0.908 0.000 0.858 111 R HN 0.258 nan 8.270 nan 0.000 0.435 112 H N 0.420 119.433 119.070 -0.093 0.000 2.293 112 H HA -0.125 4.430 4.556 -0.003 0.000 0.300 112 H C 1.883 177.239 175.328 0.047 0.000 1.082 112 H CA 2.241 58.305 56.048 0.027 0.000 1.308 112 H CB -0.110 29.682 29.762 0.050 0.000 1.375 112 H HN 0.243 nan 8.280 nan 0.000 0.495 113 E N 0.248 120.475 120.200 0.044 0.000 2.049 113 E HA -0.210 4.138 4.350 -0.003 0.000 0.198 113 E C 2.318 178.881 176.600 -0.061 0.000 1.007 113 E CA 1.710 58.101 56.400 -0.016 0.000 0.809 113 E CB -0.703 29.024 29.700 0.046 0.000 0.749 113 E HN 0.559 nan 8.360 nan 0.000 0.450 114 A N 0.721 123.539 122.820 -0.004 0.000 1.908 114 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 114 A C 2.469 180.005 177.584 -0.080 0.000 1.181 114 A CA 2.426 54.425 52.037 -0.065 0.000 0.627 114 A CB -1.215 17.896 19.000 0.185 0.000 0.818 114 A HN 0.414 nan 8.150 nan 0.000 0.445 115 A N 0.010 122.896 122.820 0.111 0.000 1.903 115 A HA -0.284 4.035 4.320 -0.003 0.000 0.219 115 A C 2.079 179.704 177.584 0.068 0.000 1.191 115 A CA 2.221 54.375 52.037 0.195 0.000 0.638 115 A CB -0.616 18.438 19.000 0.090 0.000 0.823 115 A HN 0.597 nan 8.150 nan 0.000 0.451 116 K N -0.695 119.652 120.400 -0.088 0.000 2.034 116 K HA -0.192 4.126 4.320 -0.003 0.000 0.214 116 K C 1.922 178.504 176.600 -0.031 0.000 1.051 116 K CA 1.817 58.055 56.287 -0.081 0.000 0.931 116 K CB -0.528 31.902 32.500 -0.117 0.000 0.715 116 K HN 0.465 nan 8.250 nan 0.000 0.446 117 L N -0.189 120.980 121.223 -0.091 0.000 2.012 117 L HA -0.201 4.138 4.340 -0.003 0.000 0.210 117 L C 2.351 179.253 176.870 0.053 0.000 1.073 117 L CA 1.299 56.104 54.840 -0.057 0.000 0.748 117 L CB -0.380 41.548 42.059 -0.219 0.000 0.891 117 L HN 0.095 nan 8.230 nan 0.000 0.431 118 F N -0.355 119.712 119.950 0.195 0.000 2.171 118 F HA -0.189 4.336 4.527 -0.002 0.000 0.300 118 F C 2.523 178.415 175.800 0.153 0.000 1.090 118 F CA 0.958 59.082 58.000 0.206 0.000 1.293 118 F CB -1.233 37.890 39.000 0.206 0.000 1.013 118 F HN 0.030 nan 8.300 nan 0.000 0.486 119 A N 0.089 123.066 122.820 0.261 0.000 1.898 119 A HA -0.015 4.303 4.320 -0.003 0.000 0.216 119 A C 2.474 180.109 177.584 0.085 0.000 1.181 119 A CA 1.722 53.851 52.037 0.152 0.000 0.620 119 A CB -1.292 17.766 19.000 0.096 0.000 0.819 119 A HN 0.290 nan 8.150 nan 0.000 0.442 120 A N -0.883 121.954 122.820 0.029 0.000 1.865 120 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 120 A C 1.725 179.200 177.584 -0.182 0.000 1.191 120 A CA 1.452 53.412 52.037 -0.129 0.000 0.623 120 A CB -0.830 18.018 19.000 -0.254 0.000 0.826 120 A HN 0.670 nan 8.150 nan 0.000 0.444 121 H N -0.632 118.494 119.070 0.093 0.000 2.568 121 H HA 0.184 4.738 4.556 -0.003 0.000 0.302 121 H C 1.047 176.446 175.328 0.117 0.000 1.065 121 H CA 0.131 56.237 56.048 0.098 0.000 1.140 121 H CB 0.085 29.912 29.762 0.109 0.000 1.474 121 H HN 0.558 nan 8.280 nan 0.000 0.545 122 K N 0.582 121.089 120.400 0.177 0.000 2.127 122 K HA -0.203 4.116 4.320 -0.003 0.000 0.212 122 K C 1.260 177.930 176.600 0.117 0.000 1.050 122 K CA 1.899 58.275 56.287 0.149 0.000 0.929 122 K CB 0.174 32.735 32.500 0.102 0.000 0.715 122 K HN 0.255 nan 8.250 nan 0.000 0.457 123 D N 0.380 120.834 120.400 0.090 0.000 2.178 123 D HA -0.144 4.494 4.640 -0.003 0.000 0.201 123 D C 1.676 178.000 176.300 0.041 0.000 0.980 123 D CA 1.141 55.174 54.000 0.055 0.000 0.842 123 D CB -0.078 40.745 40.800 0.039 0.000 0.948 123 D HN 0.265 nan 8.370 nan 0.000 0.472 124 E N 0.426 120.671 120.200 0.075 0.000 2.208 124 E HA -0.059 4.290 4.350 -0.003 0.000 0.193 124 E C -0.264 176.317 176.600 -0.032 0.000 0.988 124 E CA 0.237 56.650 56.400 0.021 0.000 0.828 124 E CB 0.043 29.777 29.700 0.058 0.000 0.763 124 E HN 0.252 nan 8.360 nan 0.000 0.478 125 E N 0.331 120.551 120.200 0.032 0.000 2.291 125 E HA -0.221 4.127 4.350 -0.003 0.000 0.181 125 E C -0.723 175.844 176.600 -0.056 0.000 1.480 125 E CA 0.137 56.553 56.400 0.027 0.000 0.674 125 E CB -1.813 27.855 29.700 -0.052 0.000 1.108 125 E HN 0.383 nan 8.360 nan 0.000 0.357 126 I N -0.569 120.017 120.570 0.027 0.000 2.648 126 I HA 0.134 4.303 4.170 -0.003 0.000 0.284 126 I C 0.638 176.739 176.117 -0.027 0.000 1.153 126 I CA 0.209 61.434 61.300 -0.126 0.000 1.426 126 I CB 0.203 38.103 38.000 -0.167 0.000 1.381 126 I HN 0.064 nan 8.210 nan 0.000 0.571 127 W N 5.686 126.688 121.300 -0.496 0.000 2.666 127 W HA 0.601 5.261 4.660 -0.001 0.000 0.334 127 W C -0.792 175.347 176.519 -0.633 0.000 1.051 127 W CA -1.015 56.074 57.345 -0.428 0.000 1.224 127 W CB 1.059 30.395 29.460 -0.207 0.000 1.405 127 W HN 0.181 nan 8.180 nan 0.000 0.513 128 F N 0.934 120.948 119.950 0.106 0.000 2.577 128 F HA 0.769 5.294 4.527 -0.003 0.000 0.318 128 F C 0.683 176.443 175.800 -0.066 0.000 1.065 128 F CA -1.480 56.524 58.000 0.006 0.000 0.929 128 F CB 2.184 41.182 39.000 -0.003 0.000 1.237 128 F HN 0.325 nan 8.300 nan 0.000 0.468 129 G N 2.877 111.742 108.800 0.108 0.000 2.753 129 G HA2 0.604 4.562 3.960 -0.003 0.000 0.282 129 G HA3 0.604 4.562 3.960 -0.003 0.000 0.282 129 G C -1.552 173.340 174.900 -0.014 0.000 1.512 129 G CA -0.570 44.525 45.100 -0.008 0.000 1.076 129 G HN 0.521 nan 8.290 nan 0.000 0.545 130 L N 1.448 122.645 121.223 -0.044 0.000 2.325 130 L HA 0.484 4.822 4.340 -0.003 0.000 0.279 130 L C 0.030 176.825 176.870 -0.125 0.000 1.054 130 L CA -0.698 54.089 54.840 -0.090 0.000 0.804 130 L CB 1.908 43.875 42.059 -0.153 0.000 1.200 130 L HN 0.500 nan 8.230 nan 0.000 0.436 131 E N 2.525 122.653 120.200 -0.120 0.000 2.070 131 E HA 0.175 4.523 4.350 -0.003 0.000 0.261 131 E C -0.826 175.623 176.600 -0.252 0.000 0.926 131 E CA -0.519 55.779 56.400 -0.169 0.000 0.760 131 E CB 1.427 31.055 29.700 -0.119 0.000 1.133 131 E HN 0.313 nan 8.360 nan 0.000 0.420 132 Q N 3.114 122.648 119.800 -0.444 0.000 2.337 132 Q HA 0.080 4.418 4.340 -0.003 0.000 0.255 132 Q C -0.815 175.054 176.000 -0.219 0.000 0.997 132 Q CA 0.207 55.738 55.803 -0.452 0.000 0.925 132 Q CB 0.529 28.700 28.738 -0.946 0.000 1.212 132 Q HN 0.331 nan 8.270 nan 0.000 0.436 133 E N 3.548 123.717 120.200 -0.052 0.000 2.242 133 E HA 0.429 4.778 4.350 -0.003 0.000 0.275 133 E C -1.065 175.616 176.600 0.135 0.000 1.002 133 E CA -0.712 55.692 56.400 0.007 0.000 0.841 133 E CB 1.071 30.733 29.700 -0.063 0.000 1.109 133 E HN 0.659 nan 8.360 nan 0.000 0.394 134 Y N -1.980 118.269 120.300 -0.085 0.000 2.655 134 Y HA 0.650 5.198 4.550 -0.003 0.000 0.336 134 Y C -0.875 174.966 175.900 -0.098 0.000 1.154 134 Y CA -1.165 56.803 58.100 -0.220 0.000 1.055 134 Y CB 1.427 39.583 38.460 -0.507 0.000 1.295 134 Y HN 0.195 nan 8.280 nan 0.000 0.465 135 T N 2.748 117.282 114.554 -0.034 0.000 2.886 135 T HA 0.546 4.895 4.350 -0.003 0.000 0.292 135 T C -0.737 174.000 174.700 0.060 0.000 1.012 135 T CA -0.760 61.315 62.100 -0.041 0.000 0.982 135 T CB 1.404 70.274 68.868 0.005 0.000 1.018 135 T HN 0.622 nan 8.240 nan 0.000 0.451 136 L N 2.566 123.753 121.223 -0.059 0.000 2.375 136 L HA 0.655 4.993 4.340 -0.003 0.000 0.271 136 L C -0.888 175.869 176.870 -0.188 0.000 1.107 136 L CA -0.605 54.213 54.840 -0.036 0.000 0.806 136 L CB 0.568 42.596 42.059 -0.053 0.000 1.146 136 L HN 0.574 nan 8.230 nan 0.000 0.447 137 F N -0.438 119.477 119.950 -0.060 0.000 2.588 137 F HA 0.276 4.802 4.527 -0.003 0.000 0.310 137 F C 0.258 176.109 175.800 0.085 0.000 1.082 137 F CA -0.949 57.028 58.000 -0.038 0.000 0.929 137 F CB 1.689 40.632 39.000 -0.096 0.000 1.254 137 F HN 0.406 nan 8.300 nan 0.000 0.455 138 D N 1.453 121.996 120.400 0.239 0.000 2.383 138 D HA -0.031 4.607 4.640 -0.003 0.000 0.233 138 D C 1.223 177.594 176.300 0.119 0.000 1.233 138 D CA 0.414 54.538 54.000 0.207 0.000 0.881 138 D CB 0.533 41.445 40.800 0.187 0.000 1.212 138 D HN 0.369 nan 8.370 nan 0.000 0.467 139 M N 0.850 120.436 119.600 -0.023 0.000 2.446 139 M HA -0.148 4.331 4.480 -0.003 0.000 0.263 139 M C 0.587 176.673 176.300 -0.357 0.000 1.066 139 M CA 1.181 56.332 55.300 -0.249 0.000 1.087 139 M CB -0.501 31.831 32.600 -0.448 0.000 1.406 139 M HN 0.422 nan 8.290 nan 0.000 0.459 140 Y N -0.292 120.031 120.300 0.040 0.000 2.607 140 Y HA 0.146 4.695 4.550 -0.003 0.000 0.266 140 Y C 0.290 176.206 175.900 0.027 0.000 1.178 140 Y CA -0.953 57.157 58.100 0.018 0.000 1.226 140 Y CB -0.183 38.278 38.460 0.000 0.000 1.144 140 Y HN 0.255 nan 8.280 nan 0.000 0.528 141 D N 0.542 121.034 120.400 0.154 0.000 2.945 141 D HA -0.180 4.458 4.640 -0.003 0.000 0.225 141 D C -1.025 175.439 176.300 0.273 0.000 1.158 141 D CA 1.088 55.179 54.000 0.151 0.000 0.805 141 D CB -0.732 40.077 40.800 0.014 0.000 1.098 141 D HN 0.388 nan 8.370 nan 0.000 0.426 142 D N -0.435 120.100 120.400 0.227 0.000 2.228 142 D HA 0.351 4.990 4.640 -0.003 0.000 0.247 142 D C 0.759 176.893 176.300 -0.277 0.000 0.995 142 D CA -0.647 53.370 54.000 0.028 0.000 0.903 142 D CB 1.707 42.477 40.800 -0.051 0.000 1.205 142 D HN -0.210 nan 8.370 nan 0.000 0.459 143 V N 1.782 121.210 119.914 -0.810 0.000 2.720 143 V HA -0.183 3.936 4.120 -0.003 0.000 0.307 143 V C 0.175 175.733 176.094 -0.895 0.000 1.071 143 V CA 0.266 61.679 62.300 -1.478 0.000 1.199 143 V CB -0.391 30.099 31.823 -2.222 0.000 0.900 143 V HN 0.440 nan 8.190 nan 0.000 0.494 144 Y N 4.261 124.075 120.300 -0.810 0.000 2.569 144 Y HA 0.410 4.959 4.550 -0.003 0.000 0.332 144 Y C 1.283 176.963 175.900 -0.366 0.000 1.120 144 Y CA 1.171 59.033 58.100 -0.396 0.000 1.416 144 Y CB 0.282 38.605 38.460 -0.229 0.000 1.210 144 Y HN 0.956 nan 8.280 nan 0.000 0.528 145 G N 3.564 111.901 108.800 -0.772 0.000 2.199 145 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.254 145 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.254 145 G C -0.255 174.444 174.900 -0.336 0.000 0.982 145 G CA -0.112 44.653 45.100 -0.559 0.000 0.632 145 G HN 0.602 nan 8.290 nan 0.000 0.529 146 W N 1.754 122.680 121.300 -0.622 0.000 2.216 146 W HA 0.554 5.212 4.660 -0.003 0.000 0.326 146 W C -1.521 174.805 176.519 -0.320 0.000 1.319 146 W CA -2.027 55.019 57.345 -0.497 0.000 1.213 146 W CB -0.451 28.689 29.460 -0.534 0.000 1.171 146 W HN -0.017 nan 8.180 nan 0.000 0.557 147 P HA -0.157 nan 4.420 nan 0.000 0.264 147 P C -0.406 176.849 177.300 -0.075 0.000 1.156 147 P CA 0.663 63.723 63.100 -0.067 0.000 0.756 147 P CB 0.281 31.938 31.700 -0.072 0.000 0.764 148 K N 2.835 123.194 120.400 -0.068 0.000 2.382 148 K HA 0.270 4.589 4.320 -0.003 0.000 0.286 148 K C 1.373 177.925 176.600 -0.078 0.000 1.062 148 K CA 0.346 56.586 56.287 -0.078 0.000 1.000 148 K CB -0.541 31.918 32.500 -0.068 0.000 0.954 148 K HN 0.800 nan 8.250 nan 0.000 0.470 149 G N 2.304 111.044 108.800 -0.100 0.000 2.245 149 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.264 149 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.264 149 G C 0.483 175.306 174.900 -0.127 0.000 0.985 149 G CA 0.139 45.182 45.100 -0.096 0.000 0.625 149 G HN 0.866 nan 8.290 nan 0.000 0.536 150 G N -1.390 107.317 108.800 -0.154 0.000 3.211 150 G HA2 0.718 4.677 3.960 -0.003 0.000 0.167 150 G HA3 0.718 4.677 3.960 -0.003 0.000 0.167 150 G C -1.001 173.663 174.900 -0.393 0.000 1.212 150 G CA -0.772 44.231 45.100 -0.162 0.000 0.928 150 G HN 0.469 nan 8.290 nan 0.000 0.607 151 Y N 0.165 120.441 120.300 -0.041 0.000 2.562 151 Y HA 0.504 5.052 4.550 -0.003 0.000 0.345 151 Y C -1.920 173.798 175.900 -0.304 0.000 1.045 151 Y CA -1.577 56.397 58.100 -0.210 0.000 1.028 151 Y CB 2.224 40.676 38.460 -0.013 0.000 1.297 151 Y HN 0.356 nan 8.280 nan 0.000 0.463 152 P HA 0.243 nan 4.420 nan 0.000 0.275 152 P C -0.474 176.854 177.300 0.047 0.000 1.270 152 P CA -0.337 62.597 63.100 -0.276 0.000 0.791 152 P CB 0.514 31.833 31.700 -0.636 0.000 1.089 153 A N 0.661 123.583 122.820 0.169 0.000 2.455 153 A HA 0.327 4.646 4.320 -0.003 0.000 0.244 153 A C -1.991 175.756 177.584 0.270 0.000 1.099 153 A CA -0.660 51.480 52.037 0.171 0.000 0.786 153 A CB -1.872 17.197 19.000 0.115 0.000 1.051 153 A HN 0.428 nan 8.150 nan 0.000 0.508 154 P HA 0.193 nan 4.420 nan 0.000 0.274 154 P C -0.463 176.931 177.300 0.157 0.000 1.237 154 P CA -0.321 62.788 63.100 0.015 0.000 0.793 154 P CB 0.333 31.965 31.700 -0.113 0.000 0.977 155 Q N 0.113 119.985 119.800 0.121 0.000 2.469 155 Q HA 0.265 4.603 4.340 -0.003 0.000 0.279 155 Q C 1.123 177.167 176.000 0.072 0.000 1.097 155 Q CA 1.475 57.441 55.803 0.271 0.000 0.951 155 Q CB -0.166 28.673 28.738 0.168 0.000 1.297 155 Q HN 0.838 nan 8.270 nan 0.000 0.465 156 G N 1.113 109.948 108.800 0.058 0.000 3.638 156 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.196 156 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.196 156 G C -1.714 173.117 174.900 -0.115 0.000 1.315 156 G CA 0.067 45.138 45.100 -0.048 0.000 0.944 156 G HN 0.635 nan 8.290 nan 0.000 0.434 157 P HA 0.293 nan 4.420 nan 0.000 0.255 157 P C 0.534 177.612 177.300 -0.371 0.000 1.248 157 P CA 0.520 63.396 63.100 -0.374 0.000 0.807 157 P CB -0.030 31.367 31.700 -0.506 0.000 1.150 158 Y N -1.297 119.022 120.300 0.030 0.000 2.436 158 Y HA 0.094 4.642 4.550 -0.003 0.000 0.288 158 Y C 1.379 177.253 175.900 -0.044 0.000 1.112 158 Y CA -0.661 57.431 58.100 -0.014 0.000 1.220 158 Y CB -1.241 37.234 38.460 0.026 0.000 1.073 158 Y HN -0.163 nan 8.280 nan 0.000 0.552 159 Y N 1.097 121.420 120.300 0.039 0.000 2.745 159 Y HA 0.065 4.614 4.550 -0.002 0.000 0.335 159 Y C 0.780 176.650 175.900 -0.050 0.000 1.212 159 Y CA -0.658 57.427 58.100 -0.026 0.000 1.535 159 Y CB -0.092 38.364 38.460 -0.008 0.000 1.220 159 Y HN 0.351 nan 8.280 nan 0.000 0.531 160 C N 4.476 123.442 119.300 -0.556 0.000 4.268 160 C HA -0.195 4.263 4.460 -0.003 0.000 0.299 160 C C 1.307 176.177 174.990 -0.201 0.000 1.429 160 C CA 0.469 59.223 59.018 -0.441 0.000 2.018 160 C CB -2.426 24.971 27.740 -0.572 0.000 1.277 160 C HN 1.294 nan 8.230 nan 0.000 0.767 161 G N -0.422 108.283 108.800 -0.158 0.000 2.636 161 G HA2 0.456 4.414 3.960 -0.003 0.000 0.246 161 G HA3 0.456 4.414 3.960 -0.003 0.000 0.246 161 G C -0.431 174.435 174.900 -0.057 0.000 1.216 161 G CA 0.628 45.675 45.100 -0.088 0.000 0.854 161 G HN 1.649 nan 8.290 nan 0.000 0.572 162 V N 0.206 120.095 119.914 -0.041 0.000 2.817 162 V HA 0.866 4.984 4.120 -0.003 0.000 0.303 162 V C -0.097 175.981 176.094 -0.026 0.000 1.151 162 V CA 0.860 63.150 62.300 -0.017 0.000 0.929 162 V CB 1.352 33.173 31.823 -0.004 0.000 1.030 162 V HN 2.527 nan 8.190 nan 0.000 0.427 163 G N 3.836 112.624 108.800 -0.020 0.000 2.402 163 G HA2 0.509 4.467 3.960 -0.003 0.000 0.666 163 G HA3 0.509 4.467 3.960 -0.003 0.000 0.666 163 G C 0.458 175.333 174.900 -0.042 0.000 1.402 163 G CA 0.007 45.091 45.100 -0.028 0.000 0.920 163 G HN 2.107 nan 8.290 nan 0.000 0.651 164 A N 0.119 122.919 122.820 -0.034 0.000 1.903 164 A HA 0.142 4.461 4.320 -0.003 0.000 0.219 164 A C 2.649 180.174 177.584 -0.098 0.000 1.191 164 A CA 3.054 55.066 52.037 -0.042 0.000 0.638 164 A CB -0.743 18.248 19.000 -0.015 0.000 0.823 164 A HN 2.338 nan 8.150 nan 0.000 0.451 165 G N -1.680 107.070 108.800 -0.083 0.000 2.880 165 G HA2 0.058 4.016 3.960 -0.003 0.000 0.209 165 G HA3 0.058 4.016 3.960 -0.003 0.000 0.209 165 G C 1.292 176.110 174.900 -0.138 0.000 1.157 165 G CA 0.402 45.442 45.100 -0.100 0.000 0.779 165 G HN 0.448 nan 8.290 nan 0.000 0.539 166 K N -0.148 120.181 120.400 -0.118 0.000 2.426 166 K HA 0.262 4.580 4.320 -0.003 0.000 0.193 166 K C -0.198 176.393 176.600 -0.015 0.000 1.028 166 K CA 0.137 56.411 56.287 -0.021 0.000 1.047 166 K CB 1.013 33.470 32.500 -0.071 0.000 0.821 166 K HN 0.207 nan 8.250 nan 0.000 0.513 167 V N 0.519 120.269 119.914 -0.273 0.000 3.048 167 V HA 0.327 4.445 4.120 -0.003 0.000 0.303 167 V C -2.006 173.910 176.094 -0.297 0.000 1.214 167 V CA -0.982 61.199 62.300 -0.198 0.000 0.984 167 V CB 2.080 33.885 31.823 -0.030 0.000 1.054 167 V HN 0.052 nan 8.190 nan 0.000 0.430 168 Y N 2.781 123.251 120.300 0.285 0.000 2.361 168 Y HA 0.656 5.205 4.550 -0.003 0.000 0.337 168 Y C 0.569 176.740 175.900 0.453 0.000 0.965 168 Y CA -0.092 58.229 58.100 0.368 0.000 1.091 168 Y CB 2.055 40.718 38.460 0.339 0.000 1.182 168 Y HN 1.065 nan 8.280 nan 0.000 0.450 169 A N 2.193 125.267 122.820 0.423 0.000 2.869 169 A HA -0.274 4.044 4.320 -0.003 0.000 0.280 169 A C 1.868 179.391 177.584 -0.101 0.000 1.458 169 A CA 1.116 53.212 52.037 0.098 0.000 0.776 169 A CB -1.755 17.130 19.000 -0.192 0.000 1.028 169 A HN 0.954 nan 8.150 nan 0.000 0.547 170 R N 0.296 120.825 120.500 0.049 0.000 2.105 170 R HA -0.239 4.099 4.340 -0.003 0.000 0.239 170 R C 1.913 178.071 176.300 -0.237 0.000 1.135 170 R CA 2.190 58.221 56.100 -0.114 0.000 0.967 170 R CB -0.319 30.049 30.300 0.113 0.000 0.861 170 R HN 0.853 nan 8.270 nan 0.000 0.442 171 D N 0.321 120.635 120.400 -0.142 0.000 2.117 171 D HA -0.265 4.374 4.640 -0.003 0.000 0.197 171 D C 1.908 178.008 176.300 -0.333 0.000 0.987 171 D CA 1.021 54.955 54.000 -0.110 0.000 0.829 171 D CB -0.571 40.284 40.800 0.093 0.000 0.961 171 D HN 0.224 nan 8.370 nan 0.000 0.460 172 M N 0.163 119.295 119.600 -0.779 0.000 2.099 172 M HA -0.106 4.372 4.480 -0.003 0.000 0.262 172 M C 1.995 177.929 176.300 -0.611 0.000 1.067 172 M CA 0.865 55.434 55.300 -1.217 0.000 1.124 172 M CB -0.358 31.333 32.600 -1.515 0.000 1.353 172 M HN -0.074 nan 8.290 nan 0.000 0.410 173 I N 1.456 121.650 120.570 -0.627 0.000 2.194 173 I HA -0.296 3.873 4.170 -0.003 0.000 0.246 173 I C 2.433 178.388 176.117 -0.271 0.000 1.093 173 I CA 1.509 62.461 61.300 -0.580 0.000 1.355 173 I CB -0.839 36.434 38.000 -1.212 0.000 1.046 173 I HN 0.334 nan 8.210 nan 0.000 0.413 174 E N 0.151 120.214 120.200 -0.228 0.000 2.072 174 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 174 E C 2.357 178.926 176.600 -0.052 0.000 0.985 174 E CA 1.335 57.694 56.400 -0.067 0.000 0.801 174 E CB -0.409 29.252 29.700 -0.065 0.000 0.750 174 E HN 0.496 nan 8.360 nan 0.000 0.452 175 A N 1.556 124.328 122.820 -0.080 0.000 1.908 175 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 175 A C 2.143 179.681 177.584 -0.077 0.000 1.181 175 A CA 1.913 53.921 52.037 -0.048 0.000 0.627 175 A CB -0.929 18.106 19.000 0.057 0.000 0.818 175 A HN 0.392 nan 8.150 nan 0.000 0.445 176 H N -2.268 116.703 119.070 -0.165 0.000 2.293 176 H HA -0.206 4.349 4.556 -0.002 0.000 0.300 176 H C 2.004 177.254 175.328 -0.129 0.000 1.082 176 H CA 2.061 57.997 56.048 -0.187 0.000 1.308 176 H CB -0.518 29.083 29.762 -0.267 0.000 1.375 176 H HN 0.663 nan 8.280 nan 0.000 0.495 177 Y N 1.209 121.332 120.300 -0.294 0.000 2.069 177 Y HA -0.348 4.202 4.550 0.000 0.000 0.278 177 Y C 2.896 178.633 175.900 -0.273 0.000 1.175 177 Y CA 1.444 59.377 58.100 -0.277 0.000 1.134 177 Y CB 0.005 38.388 38.460 -0.128 0.000 0.965 177 Y HN 0.193 nan 8.280 nan 0.000 0.498 178 R N 0.272 120.707 120.500 -0.109 0.000 2.083 178 R HA -0.193 4.145 4.340 -0.003 0.000 0.237 178 R C 2.509 178.663 176.300 -0.244 0.000 1.137 178 R CA 1.495 57.476 56.100 -0.197 0.000 0.951 178 R CB -1.045 29.140 30.300 -0.192 0.000 0.851 178 R HN 0.478 nan 8.270 nan 0.000 0.434 179 A N -0.003 122.586 122.820 -0.384 0.000 1.873 179 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 179 A C 2.436 179.705 177.584 -0.525 0.000 1.193 179 A CA 1.918 53.566 52.037 -0.649 0.000 0.629 179 A CB -1.221 17.216 19.000 -0.939 0.000 0.826 179 A HN 0.509 nan 8.150 nan 0.000 0.447 180 C N -0.872 118.201 119.300 -0.378 0.000 2.413 180 C HA -0.074 4.384 4.460 -0.003 0.000 0.276 180 C C 2.672 177.640 174.990 -0.037 0.000 1.248 180 C CA 1.047 59.990 59.018 -0.125 0.000 1.742 180 C CB -1.609 25.992 27.740 -0.231 0.000 2.017 180 C HN 0.626 nan 8.230 nan 0.000 0.481 181 L N -0.669 120.530 121.223 -0.040 0.000 2.017 181 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 181 L C 2.523 179.387 176.870 -0.011 0.000 1.073 181 L CA 1.946 56.777 54.840 -0.015 0.000 0.745 181 L CB -0.872 41.154 42.059 -0.055 0.000 0.894 181 L HN 0.387 nan 8.230 nan 0.000 0.432 182 Y N 0.780 120.982 120.300 -0.164 0.000 2.165 182 Y HA -0.310 4.235 4.550 -0.008 0.000 0.286 182 Y C 2.409 178.258 175.900 -0.084 0.000 1.155 182 Y CA 1.535 59.545 58.100 -0.150 0.000 1.164 182 Y CB -0.145 38.175 38.460 -0.235 0.000 0.978 182 Y HN 0.123 nan 8.280 nan 0.000 0.513 183 A N -0.425 122.451 122.820 0.093 0.000 2.168 183 A HA 0.204 4.522 4.320 -0.003 0.000 0.215 183 A C 1.953 179.620 177.584 0.139 0.000 1.152 183 A CA 1.086 53.227 52.037 0.173 0.000 0.716 183 A CB -1.363 17.852 19.000 0.358 0.000 0.794 183 A HN 1.029 nan 8.150 nan 0.000 0.465 184 G N -1.398 107.429 108.800 0.045 0.000 2.143 184 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.249 184 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.249 184 G C 0.162 175.106 174.900 0.072 0.000 0.981 184 G CA 0.234 45.358 45.100 0.039 0.000 0.665 184 G HN 0.431 nan 8.290 nan 0.000 0.528 185 L N -0.255 121.003 121.223 0.057 0.000 2.483 185 L HA 0.254 4.592 4.340 -0.003 0.000 0.275 185 L C 1.212 178.096 176.870 0.023 0.000 1.220 185 L CA -0.006 54.847 54.840 0.022 0.000 0.833 185 L CB 0.407 42.449 42.059 -0.029 0.000 1.102 185 L HN 0.099 nan 8.230 nan 0.000 0.490 186 E N 2.388 122.596 120.200 0.014 0.000 2.261 186 E HA 0.156 4.504 4.350 -0.003 0.000 0.308 186 E C -0.274 176.338 176.600 0.019 0.000 1.400 186 E CA 0.039 56.439 56.400 0.000 0.000 1.542 186 E CB -0.311 29.367 29.700 -0.037 0.000 1.369 186 E HN 0.317 nan 8.360 nan 0.000 0.493 187 I N 1.386 121.982 120.570 0.043 0.000 2.347 187 I HA 0.020 4.188 4.170 -0.003 0.000 0.294 187 I C 1.167 177.323 176.117 0.066 0.000 1.090 187 I CA 0.215 61.550 61.300 0.057 0.000 1.314 187 I CB 0.614 38.630 38.000 0.026 0.000 1.423 187 I HN 0.295 nan 8.210 nan 0.000 0.503 188 S N 5.342 121.063 115.700 0.036 0.000 2.446 188 S HA 0.332 4.801 4.470 -0.003 0.000 0.225 188 S C 0.733 175.356 174.600 0.038 0.000 1.016 188 S CA 0.409 58.630 58.200 0.034 0.000 0.943 188 S CB 0.040 63.243 63.200 0.005 0.000 0.786 188 S HN 0.890 nan 8.310 nan 0.000 0.508 189 G N -0.246 108.525 108.800 -0.048 0.000 2.338 189 G HA2 0.512 4.470 3.960 -0.003 0.000 0.295 189 G HA3 0.512 4.470 3.960 -0.003 0.000 0.295 189 G C -2.031 172.754 174.900 -0.193 0.000 1.461 189 G CA -0.628 44.413 45.100 -0.097 0.000 0.817 189 G HN 0.392 nan 8.290 nan 0.000 0.556 190 I N 0.744 121.223 120.570 -0.152 0.000 2.969 190 I HA 0.702 4.870 4.170 -0.003 0.000 0.307 190 I C -1.310 174.863 176.117 0.092 0.000 1.149 190 I CA -0.997 60.282 61.300 -0.035 0.000 1.008 190 I CB 2.469 40.370 38.000 -0.166 0.000 1.232 190 I HN 0.895 nan 8.210 nan 0.000 0.435 191 N N 4.832 123.639 118.700 0.178 0.000 2.636 191 N HA 0.455 5.193 4.740 -0.003 0.000 0.261 191 N C -1.750 173.839 175.510 0.131 0.000 1.195 191 N CA -0.706 52.416 53.050 0.119 0.000 0.902 191 N CB 1.896 40.361 38.487 -0.036 0.000 1.627 191 N HN 0.600 nan 8.380 nan 0.000 0.491 192 A N 1.318 124.053 122.820 -0.142 0.000 2.409 192 A HA 0.343 4.661 4.320 -0.003 0.000 0.262 192 A C 0.388 177.716 177.584 -0.426 0.000 1.113 192 A CA -0.223 51.396 52.037 -0.696 0.000 0.790 192 A CB 0.349 18.754 19.000 -0.991 0.000 1.046 192 A HN 0.681 nan 8.150 nan 0.000 0.496 193 E N 1.177 121.149 120.200 -0.381 0.000 2.602 193 E HA 0.255 4.603 4.350 -0.003 0.000 0.255 193 E C 1.460 178.085 176.600 0.041 0.000 1.268 193 E CA -0.510 55.837 56.400 -0.089 0.000 1.007 193 E CB 0.878 30.524 29.700 -0.090 0.000 1.208 193 E HN 0.301 nan 8.360 nan 0.000 0.584 194 V N 0.554 120.562 119.914 0.157 0.000 2.323 194 V HA -0.117 4.001 4.120 -0.003 0.000 0.244 194 V C 1.592 177.833 176.094 0.245 0.000 1.041 194 V CA 1.189 63.620 62.300 0.217 0.000 1.025 194 V CB -0.209 31.697 31.823 0.138 0.000 0.656 194 V HN 0.559 nan 8.190 nan 0.000 0.451 195 M N 2.047 121.758 119.600 0.185 0.000 2.219 195 M HA 0.233 4.711 4.480 -0.003 0.000 0.353 195 M C -2.450 173.862 176.300 0.020 0.000 1.304 195 M CA -1.534 53.901 55.300 0.225 0.000 1.115 195 M CB 1.151 33.891 32.600 0.233 0.000 1.664 195 M HN -0.008 nan 8.290 nan 0.000 0.459 196 P HA 0.035 nan 4.420 nan 0.000 0.268 196 P C -0.396 176.942 177.300 0.064 0.000 1.204 196 P CA 0.477 63.399 63.100 -0.296 0.000 0.768 196 P CB 0.503 31.738 31.700 -0.775 0.000 0.842 197 S N -0.211 115.560 115.700 0.117 0.000 3.561 197 S HA -0.273 4.196 4.470 -0.003 0.000 0.318 197 S C 0.025 174.556 174.600 -0.115 0.000 1.181 197 S CA 0.733 58.974 58.200 0.068 0.000 0.916 197 S CB -2.632 60.553 63.200 -0.026 0.000 0.966 197 S HN 0.775 nan 8.310 nan 0.000 0.550 198 Q N -0.335 119.307 119.800 -0.265 0.000 2.333 198 Q HA 0.674 5.012 4.340 -0.003 0.000 0.267 198 Q C -1.169 174.521 176.000 -0.518 0.000 1.012 198 Q CA -0.823 54.805 55.803 -0.292 0.000 0.824 198 Q CB 1.041 29.673 28.738 -0.176 0.000 1.290 198 Q HN 0.483 nan 8.270 nan 0.000 0.449 199 W N 1.258 122.184 121.300 -0.623 0.000 3.021 199 W HA 0.540 5.200 4.660 -0.001 0.000 0.337 199 W C -0.558 175.605 176.519 -0.593 0.000 1.171 199 W CA -0.537 56.445 57.345 -0.605 0.000 1.060 199 W CB 1.545 30.590 29.460 -0.692 0.000 1.472 199 W HN 0.558 nan 8.180 nan 0.000 0.594 200 E N 0.967 121.213 120.200 0.077 0.000 2.356 200 E HA 0.512 4.861 4.350 -0.003 0.000 0.275 200 E C -1.803 174.988 176.600 0.317 0.000 0.904 200 E CA -0.788 55.680 56.400 0.113 0.000 0.757 200 E CB 1.931 31.629 29.700 -0.002 0.000 1.232 200 E HN 0.282 nan 8.360 nan 0.000 0.442 201 F N 0.453 120.533 119.950 0.217 0.000 2.576 201 F HA 0.595 5.122 4.527 -0.001 0.000 0.313 201 F C -1.216 174.598 175.800 0.023 0.000 1.078 201 F CA -0.880 57.166 58.000 0.077 0.000 0.921 201 F CB 1.312 40.365 39.000 0.089 0.000 1.232 201 F HN 0.201 nan 8.300 nan 0.000 0.459 202 Q N 2.114 121.962 119.800 0.081 0.000 2.312 202 Q HA 0.733 5.071 4.340 -0.003 0.000 0.263 202 Q C -1.360 174.688 176.000 0.082 0.000 0.995 202 Q CA -1.020 54.776 55.803 -0.011 0.000 0.853 202 Q CB 2.768 31.491 28.738 -0.026 0.000 1.300 202 Q HN 0.655 nan 8.270 nan 0.000 0.448 203 V N 1.554 121.492 119.914 0.040 0.000 2.444 203 V HA 0.976 5.094 4.120 -0.003 0.000 0.294 203 V C 0.131 176.219 176.094 -0.011 0.000 1.022 203 V CA -0.242 62.089 62.300 0.053 0.000 0.850 203 V CB 1.283 33.163 31.823 0.095 0.000 0.992 203 V HN 0.892 nan 8.190 nan 0.000 0.426 204 G N 5.734 114.515 108.800 -0.032 0.000 2.321 204 G HA2 0.488 4.446 3.960 -0.003 0.000 0.298 204 G HA3 0.488 4.446 3.960 -0.003 0.000 0.298 204 G C -3.605 171.227 174.900 -0.112 0.000 1.385 204 G CA -0.736 44.319 45.100 -0.076 0.000 0.856 204 G HN 0.501 nan 8.290 nan 0.000 0.584 205 P HA 0.659 nan 4.420 nan 0.000 0.286 205 P C -0.553 176.552 177.300 -0.325 0.000 1.261 205 P CA -0.503 62.445 63.100 -0.253 0.000 0.821 205 P CB 1.383 32.844 31.700 -0.398 0.000 1.013 206 C N 0.738 119.906 119.300 -0.220 0.000 2.667 206 C HA 0.629 5.087 4.460 -0.003 0.000 0.323 206 C C -0.027 174.856 174.990 -0.179 0.000 1.214 206 C CA -0.228 58.676 59.018 -0.189 0.000 1.721 206 C CB 1.769 29.478 27.740 -0.051 0.000 2.275 206 C HN 0.505 nan 8.230 nan 0.000 0.491 207 T N 1.595 116.057 114.554 -0.152 0.000 2.767 207 T HA 0.558 4.907 4.350 -0.003 0.000 0.284 207 T C 0.960 175.611 174.700 -0.082 0.000 0.973 207 T CA 0.773 62.846 62.100 -0.045 0.000 0.996 207 T CB 1.118 69.998 68.868 0.021 0.000 0.927 207 T HN 1.401 nan 8.240 nan 0.000 0.456 208 G N 3.499 112.197 108.800 -0.169 0.000 2.672 208 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.332 208 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.332 208 G C 1.040 175.349 174.900 -0.986 0.000 1.213 208 G CA 0.455 44.992 45.100 -0.938 0.000 0.980 208 G HN 0.609 nan 8.290 nan 0.000 0.548 209 I N 2.302 122.536 120.570 -0.560 0.000 2.493 209 I HA -0.035 4.133 4.170 -0.003 0.000 0.254 209 I C 2.358 178.526 176.117 0.085 0.000 1.160 209 I CA 1.993 63.267 61.300 -0.044 0.000 1.445 209 I CB -1.203 36.900 38.000 0.172 0.000 1.086 209 I HN 0.371 nan 8.210 nan 0.000 0.433 210 D N 0.147 120.556 120.400 0.014 0.000 2.133 210 D HA -0.250 4.388 4.640 -0.003 0.000 0.195 210 D C 2.047 178.380 176.300 0.054 0.000 0.997 210 D CA 1.117 55.152 54.000 0.058 0.000 0.840 210 D CB -0.113 40.695 40.800 0.014 0.000 0.947 210 D HN 0.155 nan 8.370 nan 0.000 0.452 211 M N 0.804 120.416 119.600 0.019 0.000 2.082 211 M HA -0.105 4.373 4.480 -0.003 0.000 0.258 211 M C 2.065 178.322 176.300 -0.071 0.000 1.071 211 M CA 2.146 57.440 55.300 -0.011 0.000 1.103 211 M CB -1.068 31.533 32.600 0.002 0.000 1.307 211 M HN 0.035 nan 8.290 nan 0.000 0.409 212 G N -0.559 108.200 108.800 -0.068 0.000 2.514 212 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.217 212 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.217 212 G C 1.236 176.085 174.900 -0.085 0.000 1.198 212 G CA 1.328 46.256 45.100 -0.286 0.000 0.780 212 G HN 0.504 nan 8.290 nan 0.000 0.565 213 D N 0.407 120.944 120.400 0.227 0.000 2.106 213 D HA -0.123 4.515 4.640 -0.003 0.000 0.191 213 D C 2.720 179.129 176.300 0.182 0.000 0.997 213 D CA 1.277 55.464 54.000 0.311 0.000 0.834 213 D CB -0.405 40.588 40.800 0.322 0.000 0.956 213 D HN 0.439 nan 8.370 nan 0.000 0.448 214 Q N -0.467 119.393 119.800 0.100 0.000 2.046 214 Q HA -0.109 4.229 4.340 -0.003 0.000 0.200 214 Q C 2.287 178.264 176.000 -0.039 0.000 0.975 214 Q CA 0.509 56.315 55.803 0.004 0.000 0.836 214 Q CB -0.240 28.509 28.738 0.018 0.000 0.896 214 Q HN 0.199 nan 8.270 nan 0.000 0.428 215 L N 0.005 121.187 121.223 -0.067 0.000 2.012 215 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 215 L C 1.798 178.584 176.870 -0.139 0.000 1.073 215 L CA 1.856 56.624 54.840 -0.119 0.000 0.748 215 L CB -0.828 41.047 42.059 -0.306 0.000 0.891 215 L HN 0.272 nan 8.230 nan 0.000 0.431 216 W N -1.252 119.964 121.300 -0.141 0.000 2.338 216 W HA -0.279 4.378 4.660 -0.004 0.000 0.304 216 W C 2.559 179.006 176.519 -0.120 0.000 1.212 216 W CA 0.872 58.138 57.345 -0.132 0.000 1.264 216 W CB -0.228 29.155 29.460 -0.128 0.000 1.142 216 W HN 0.123 nan 8.180 nan 0.000 0.512 217 M N -0.277 119.339 119.600 0.027 0.000 2.132 217 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 217 M C 2.303 178.342 176.300 -0.435 0.000 1.065 217 M CA 1.856 56.976 55.300 -0.301 0.000 1.122 217 M CB -1.742 30.491 32.600 -0.612 0.000 1.365 217 M HN 0.090 nan 8.290 nan 0.000 0.411 218 A N 0.131 122.823 122.820 -0.213 0.000 1.940 218 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 218 A C 2.272 179.923 177.584 0.111 0.000 1.176 218 A CA 1.771 53.776 52.037 -0.053 0.000 0.631 218 A CB -0.633 18.386 19.000 0.031 0.000 0.814 218 A HN 0.478 nan 8.150 nan 0.000 0.446 219 R N -2.250 118.335 120.500 0.141 0.000 2.081 219 R HA -0.133 4.205 4.340 -0.003 0.000 0.235 219 R C 2.190 178.662 176.300 0.285 0.000 1.131 219 R CA 1.644 57.872 56.100 0.214 0.000 0.960 219 R CB -0.584 29.787 30.300 0.119 0.000 0.856 219 R HN 0.737 nan 8.270 nan 0.000 0.436 220 Y N 0.739 121.111 120.300 0.121 0.000 2.081 220 Y HA -0.311 4.237 4.550 -0.004 0.000 0.280 220 Y C 1.849 177.902 175.900 0.256 0.000 1.163 220 Y CA 1.605 59.770 58.100 0.108 0.000 1.135 220 Y CB -0.256 38.170 38.460 -0.057 0.000 0.970 220 Y HN -0.099 nan 8.280 nan 0.000 0.498 221 F N -0.228 119.786 119.950 0.107 0.000 2.120 221 F HA -0.252 4.276 4.527 0.000 0.000 0.300 221 F C 2.245 178.138 175.800 0.155 0.000 1.095 221 F CA 1.209 59.310 58.000 0.168 0.000 1.249 221 F CB -1.508 37.578 39.000 0.142 0.000 0.995 221 F HN 0.238 nan 8.300 nan 0.000 0.480 222 L N -0.262 121.082 121.223 0.203 0.000 1.976 222 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 222 L C 2.682 179.424 176.870 -0.215 0.000 1.071 222 L CA 2.006 56.669 54.840 -0.294 0.000 0.746 222 L CB -1.228 40.379 42.059 -0.755 0.000 0.890 222 L HN 0.131 nan 8.230 nan 0.000 0.432 223 H N -0.686 118.311 119.070 -0.121 0.000 2.319 223 H HA -0.210 4.344 4.556 -0.003 0.000 0.297 223 H C 2.410 177.619 175.328 -0.199 0.000 1.097 223 H CA 2.089 58.061 56.048 -0.126 0.000 1.285 223 H CB -0.051 29.665 29.762 -0.077 0.000 1.368 223 H HN 0.177 nan 8.280 nan 0.000 0.495 224 R N 1.048 121.434 120.500 -0.190 0.000 2.075 224 R HA -0.074 4.265 4.340 -0.003 0.000 0.232 224 R C 2.468 178.539 176.300 -0.382 0.000 1.126 224 R CA 1.256 57.077 56.100 -0.466 0.000 0.963 224 R CB -1.082 28.622 30.300 -0.994 0.000 0.858 224 R HN 0.174 nan 8.270 nan 0.000 0.435 225 V N 0.490 120.345 119.914 -0.099 0.000 2.427 225 V HA -0.063 4.055 4.120 -0.003 0.000 0.248 225 V C 2.009 178.198 176.094 0.159 0.000 1.051 225 V CA 1.923 64.324 62.300 0.168 0.000 1.048 225 V CB -0.509 31.529 31.823 0.358 0.000 0.666 225 V HN 0.482 nan 8.190 nan 0.000 0.456 226 A N -0.806 122.027 122.820 0.022 0.000 2.019 226 A HA -0.239 4.080 4.320 -0.003 0.000 0.219 226 A C 1.985 179.618 177.584 0.083 0.000 1.164 226 A CA 1.782 53.827 52.037 0.012 0.000 0.644 226 A CB -0.558 18.359 19.000 -0.138 0.000 0.805 226 A HN 0.693 nan 8.150 nan 0.000 0.449 227 E N -0.078 120.123 120.200 0.002 0.000 2.114 227 E HA -0.259 4.090 4.350 -0.003 0.000 0.199 227 E C 1.772 178.369 176.600 -0.006 0.000 1.008 227 E CA 1.648 58.031 56.400 -0.029 0.000 0.810 227 E CB -0.245 29.393 29.700 -0.102 0.000 0.739 227 E HN 0.766 nan 8.360 nan 0.000 0.456 228 E N -0.625 119.584 120.200 0.014 0.000 2.338 228 E HA -0.129 4.220 4.350 -0.003 0.000 0.197 228 E C 0.944 177.396 176.600 -0.246 0.000 1.007 228 E CA 0.601 56.932 56.400 -0.114 0.000 0.849 228 E CB 0.019 29.624 29.700 -0.158 0.000 0.774 228 E HN 0.303 nan 8.360 nan 0.000 0.506 229 F N -0.665 119.244 119.950 -0.067 0.000 2.654 229 F HA 0.297 4.822 4.527 -0.004 0.000 0.303 229 F C 1.355 177.133 175.800 -0.036 0.000 1.099 229 F CA -0.087 57.881 58.000 -0.054 0.000 1.270 229 F CB 1.166 40.105 39.000 -0.100 0.000 1.024 229 F HN -0.041 nan 8.300 nan 0.000 0.548 230 G N 1.898 110.760 108.800 0.102 0.000 2.225 230 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.267 230 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.267 230 G C 0.016 174.958 174.900 0.069 0.000 1.024 230 G CA 0.056 45.193 45.100 0.061 0.000 0.784 230 G HN 0.393 nan 8.290 nan 0.000 0.507 231 I N 0.030 120.616 120.570 0.027 0.000 2.377 231 I HA 0.337 4.505 4.170 -0.003 0.000 0.293 231 I C 0.561 176.662 176.117 -0.026 0.000 0.987 231 I CA -0.724 60.544 61.300 -0.052 0.000 1.185 231 I CB 1.456 39.288 38.000 -0.280 0.000 1.341 231 I HN -0.066 nan 8.210 nan 0.000 0.455 232 K N 6.208 126.623 120.400 0.026 0.000 2.143 232 K HA 0.576 4.895 4.320 -0.003 0.000 0.272 232 K C -0.819 175.794 176.600 0.022 0.000 1.001 232 K CA -0.559 55.749 56.287 0.034 0.000 0.915 232 K CB 1.730 34.257 32.500 0.045 0.000 1.047 232 K HN 0.425 nan 8.250 nan 0.000 0.458 233 I N 1.254 121.797 120.570 -0.045 0.000 2.377 233 I HA 0.077 4.245 4.170 -0.003 0.000 0.293 233 I C -0.075 175.938 176.117 -0.172 0.000 0.987 233 I CA -0.118 61.068 61.300 -0.190 0.000 1.185 233 I CB 1.878 39.558 38.000 -0.533 0.000 1.341 233 I HN 0.435 nan 8.210 nan 0.000 0.455 234 S N 5.721 121.324 115.700 -0.162 0.000 2.530 234 S HA 0.459 4.928 4.470 -0.003 0.000 0.322 234 S C 0.027 174.537 174.600 -0.150 0.000 1.085 234 S CA -0.466 57.675 58.200 -0.099 0.000 1.096 234 S CB 0.312 63.479 63.200 -0.055 0.000 0.988 234 S HN 0.438 nan 8.310 nan 0.000 0.466 235 F N 3.074 123.082 119.950 0.097 0.000 2.660 235 F HA 0.255 4.780 4.527 -0.003 0.000 0.302 235 F C 1.458 177.310 175.800 0.087 0.000 1.103 235 F CA -0.392 57.658 58.000 0.083 0.000 1.340 235 F CB -0.090 38.933 39.000 0.038 0.000 1.048 235 F HN 0.642 nan 8.300 nan 0.000 0.551 236 H N 2.635 121.789 119.070 0.141 0.000 2.897 236 H HA 0.015 4.569 4.556 -0.003 0.000 0.347 236 H C -1.736 173.653 175.328 0.102 0.000 1.068 236 H CA -0.999 55.108 56.048 0.099 0.000 1.426 236 H CB 1.510 31.296 29.762 0.039 0.000 1.410 236 H HN -0.015 nan 8.280 nan 0.000 0.597 237 P HA -0.026 nan 4.420 nan 0.000 0.225 237 P C -0.243 177.171 177.300 0.190 0.000 1.156 237 P CA 1.203 64.323 63.100 0.033 0.000 0.787 237 P CB 0.414 32.070 31.700 -0.074 0.000 0.802 238 K N -0.939 119.734 120.400 0.455 0.000 2.950 238 K HA 0.263 4.581 4.320 -0.003 0.000 0.199 238 K C -2.396 174.388 176.600 0.307 0.000 1.144 238 K CA -1.935 54.569 56.287 0.362 0.000 0.983 238 K CB 0.246 32.919 32.500 0.289 0.000 1.187 238 K HN -0.191 nan 8.250 nan 0.000 0.595 239 P HA -0.083 nan 4.420 nan 0.000 0.219 239 P C -0.372 176.941 177.300 0.022 0.000 1.150 239 P CA 0.631 63.766 63.100 0.058 0.000 0.814 239 P CB 0.479 32.276 31.700 0.162 0.000 0.787 240 L N -0.162 121.105 121.223 0.075 0.000 2.362 240 L HA 0.310 4.649 4.340 -0.003 0.000 0.275 240 L C 0.174 177.189 176.870 0.243 0.000 0.998 240 L CA -1.017 53.890 54.840 0.111 0.000 0.820 240 L CB 2.176 44.238 42.059 0.006 0.000 1.270 240 L HN -0.143 nan 8.230 nan 0.000 0.415 241 K N 2.445 122.978 120.400 0.221 0.000 2.355 241 K HA 0.578 4.896 4.320 -0.003 0.000 0.270 241 K C 0.444 177.211 176.600 0.279 0.000 1.003 241 K CA 0.193 56.608 56.287 0.213 0.000 0.957 241 K CB 1.026 33.620 32.500 0.157 0.000 0.939 241 K HN 0.834 nan 8.250 nan 0.000 0.482 242 G N 1.789 110.701 108.800 0.187 0.000 2.358 242 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.198 242 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.198 242 G C -0.519 174.406 174.900 0.042 0.000 1.220 242 G CA -0.286 44.880 45.100 0.109 0.000 1.187 242 G HN 0.553 nan 8.290 nan 0.000 0.544 243 D N 0.211 120.539 120.400 -0.120 0.000 2.350 243 D HA 0.184 4.823 4.640 -0.003 0.000 0.213 243 D C 0.530 176.760 176.300 -0.115 0.000 1.031 243 D CA -0.094 53.811 54.000 -0.158 0.000 0.861 243 D CB -0.012 40.632 40.800 -0.260 0.000 0.926 243 D HN 0.365 nan 8.370 nan 0.000 0.520 244 W N 2.153 123.503 121.300 0.083 0.000 2.264 244 W HA 0.069 4.727 4.660 -0.003 0.000 0.331 244 W C 0.996 177.571 176.519 0.093 0.000 1.364 244 W CA -0.801 56.614 57.345 0.116 0.000 1.253 244 W CB -0.027 29.550 29.460 0.194 0.000 1.215 244 W HN -0.229 nan 8.180 nan 0.000 0.561 245 N N 1.730 120.621 118.700 0.318 0.000 2.345 245 N HA 0.079 4.817 4.740 -0.003 0.000 0.243 245 N C 0.638 176.258 175.510 0.183 0.000 1.246 245 N CA 0.638 53.804 53.050 0.193 0.000 0.863 245 N CB 0.432 39.006 38.487 0.145 0.000 1.096 245 N HN 0.550 nan 8.380 nan 0.000 0.446 246 G N -0.657 108.229 108.800 0.144 0.000 2.535 246 G HA2 0.586 4.544 3.960 -0.003 0.000 0.282 246 G HA3 0.586 4.544 3.960 -0.003 0.000 0.282 246 G C -1.080 173.885 174.900 0.107 0.000 1.350 246 G CA -0.237 44.947 45.100 0.140 0.000 1.039 246 G HN 0.649 nan 8.290 nan 0.000 0.509 247 A N -0.899 121.983 122.820 0.104 0.000 2.335 247 A HA 0.797 5.116 4.320 -0.003 0.000 0.304 247 A C 0.189 177.816 177.584 0.071 0.000 1.118 247 A CA 0.103 52.183 52.037 0.072 0.000 0.757 247 A CB 1.342 20.392 19.000 0.084 0.000 1.188 247 A HN 1.394 nan 8.150 nan 0.000 0.460 248 G N -0.783 108.042 108.800 0.042 0.000 2.644 248 G HA2 0.497 4.456 3.960 -0.003 0.000 0.307 248 G HA3 0.497 4.456 3.960 -0.003 0.000 0.307 248 G C -0.696 174.211 174.900 0.011 0.000 1.250 248 G CA -0.356 44.786 45.100 0.072 0.000 0.996 248 G HN 1.202 nan 8.290 nan 0.000 0.489 249 C N 1.292 120.612 119.300 0.034 0.000 3.414 249 C HA 0.431 4.889 4.460 -0.003 0.000 0.208 249 C C 0.360 175.366 174.990 0.027 0.000 1.422 249 C CA -0.741 58.250 59.018 -0.044 0.000 1.437 249 C CB -2.231 25.437 27.740 -0.120 0.000 1.850 249 C HN 0.768 nan 8.230 nan 0.000 0.481 250 H N 2.272 121.297 119.070 -0.074 0.000 3.216 250 H HA 0.121 4.675 4.556 -0.002 0.000 0.283 250 H C 0.842 176.137 175.328 -0.056 0.000 0.921 250 H CA 0.440 56.464 56.048 -0.041 0.000 1.419 250 H CB 0.670 30.434 29.762 0.004 0.000 1.460 250 H HN 0.771 nan 8.280 nan 0.000 0.553 251 A N 5.492 128.335 122.820 0.038 0.000 2.269 251 A HA 0.132 4.450 4.320 -0.003 0.000 0.302 251 A C 0.181 177.807 177.584 0.069 0.000 1.266 251 A CA -0.855 51.196 52.037 0.023 0.000 0.894 251 A CB 0.238 19.218 19.000 -0.033 0.000 1.147 251 A HN 0.725 nan 8.150 nan 0.000 0.537 252 N N 1.386 120.117 118.700 0.052 0.000 2.479 252 N HA 0.521 5.260 4.740 -0.003 0.000 0.285 252 N C -0.881 174.593 175.510 -0.060 0.000 1.075 252 N CA -0.048 52.995 53.050 -0.011 0.000 0.967 252 N CB 1.940 40.364 38.487 -0.105 0.000 1.137 252 N HN 0.337 nan 8.380 nan 0.000 0.472 253 V N 0.531 120.248 119.914 -0.327 0.000 2.876 253 V HA 0.677 4.795 4.120 -0.003 0.000 0.312 253 V C -0.315 175.566 176.094 -0.355 0.000 1.085 253 V CA -0.769 61.280 62.300 -0.418 0.000 0.945 253 V CB 1.935 33.398 31.823 -0.600 0.000 1.017 253 V HN 0.856 nan 8.190 nan 0.000 0.428 254 S N 1.392 116.989 115.700 -0.172 0.000 2.542 254 S HA 0.734 5.202 4.470 -0.003 0.000 0.276 254 S C -0.689 173.832 174.600 -0.131 0.000 1.148 254 S CA -0.226 57.952 58.200 -0.038 0.000 0.886 254 S CB 2.048 65.281 63.200 0.055 0.000 1.109 254 S HN 1.160 nan 8.310 nan 0.000 0.458 255 T N -0.218 114.283 114.554 -0.089 0.000 2.948 255 T HA 0.513 4.862 4.350 -0.003 0.000 0.285 255 T C 1.027 175.571 174.700 -0.261 0.000 1.019 255 T CA -0.876 61.120 62.100 -0.173 0.000 1.013 255 T CB 1.546 70.365 68.868 -0.083 0.000 1.117 255 T HN 0.790 nan 8.240 nan 0.000 0.533 256 K N 0.563 120.777 120.400 -0.310 0.000 2.089 256 K HA -0.233 4.085 4.320 -0.003 0.000 0.210 256 K C 1.962 178.422 176.600 -0.234 0.000 1.048 256 K CA 2.185 58.281 56.287 -0.319 0.000 0.926 256 K CB -0.222 32.130 32.500 -0.246 0.000 0.714 256 K HN 0.799 nan 8.250 nan 0.000 0.448 257 E N 0.267 120.320 120.200 -0.245 0.000 2.051 257 E HA -0.213 4.136 4.350 -0.003 0.000 0.192 257 E C 2.056 178.601 176.600 -0.092 0.000 0.991 257 E CA 1.621 57.836 56.400 -0.310 0.000 0.799 257 E CB -0.254 28.992 29.700 -0.756 0.000 0.748 257 E HN 0.377 nan 8.360 nan 0.000 0.449 258 M N 0.580 120.177 119.600 -0.006 0.000 2.279 258 M HA -0.090 4.389 4.480 -0.003 0.000 0.264 258 M C 2.089 178.479 176.300 0.151 0.000 1.062 258 M CA 1.362 56.751 55.300 0.148 0.000 1.099 258 M CB -0.256 32.449 32.600 0.175 0.000 1.394 258 M HN 0.028 nan 8.290 nan 0.000 0.426 259 R N -0.076 120.446 120.500 0.037 0.000 2.210 259 R HA 0.084 4.423 4.340 -0.003 0.000 0.203 259 R C 0.394 176.720 176.300 0.043 0.000 1.010 259 R CA 0.375 56.522 56.100 0.078 0.000 1.008 259 R CB 0.071 30.298 30.300 -0.123 0.000 0.923 259 R HN 0.485 nan 8.270 nan 0.000 0.469 260 Q N 0.773 120.533 119.800 -0.066 0.000 2.222 260 Q HA 0.259 4.598 4.340 -0.003 0.000 0.252 260 Q C -2.446 173.428 176.000 -0.210 0.000 0.926 260 Q CA -2.444 53.242 55.803 -0.196 0.000 0.899 260 Q CB 0.995 29.650 28.738 -0.138 0.000 1.250 260 Q HN -0.139 nan 8.270 nan 0.000 0.441 261 P HA -0.112 nan 4.420 nan 0.000 0.264 261 P C 0.265 177.563 177.300 -0.003 0.000 1.173 261 P CA 1.277 64.206 63.100 -0.286 0.000 0.761 261 P CB 0.274 31.824 31.700 -0.250 0.000 0.794 262 G N 1.784 110.644 108.800 0.099 0.000 2.147 262 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.244 262 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.244 262 G C 1.123 176.117 174.900 0.156 0.000 1.005 262 G CA 0.184 45.345 45.100 0.102 0.000 0.713 262 G HN 0.774 nan 8.290 nan 0.000 0.515 263 G N -0.286 108.649 108.800 0.225 0.000 2.394 263 G HA2 0.037 3.995 3.960 -0.003 0.000 0.215 263 G HA3 0.037 3.995 3.960 -0.003 0.000 0.215 263 G C 1.607 176.626 174.900 0.198 0.000 1.165 263 G CA 1.993 47.265 45.100 0.287 0.000 0.784 263 G HN 0.762 nan 8.290 nan 0.000 0.535 264 T N 0.624 115.251 114.554 0.121 0.000 3.052 264 T HA -0.066 4.283 4.350 -0.003 0.000 0.270 264 T C 2.003 176.701 174.700 -0.004 0.000 1.147 264 T CA 1.300 63.436 62.100 0.059 0.000 1.089 264 T CB -0.045 68.839 68.868 0.026 0.000 0.875 264 T HN 0.455 nan 8.240 nan 0.000 0.541 265 K N 0.705 121.064 120.400 -0.068 0.000 1.978 265 K HA -0.166 4.153 4.320 -0.003 0.000 0.214 265 K C 1.758 178.203 176.600 -0.259 0.000 1.049 265 K CA 1.660 57.797 56.287 -0.249 0.000 0.939 265 K CB -0.313 31.888 32.500 -0.498 0.000 0.721 265 K HN 0.369 nan 8.250 nan 0.000 0.441 266 Y N 0.947 121.263 120.300 0.027 0.000 2.352 266 Y HA -0.080 4.469 4.550 -0.003 0.000 0.292 266 Y C 2.146 178.068 175.900 0.036 0.000 1.136 266 Y CA 0.796 58.914 58.100 0.029 0.000 1.227 266 Y CB -0.255 38.228 38.460 0.038 0.000 0.991 266 Y HN 0.083 nan 8.280 nan 0.000 0.545 267 I N 0.224 120.905 120.570 0.185 0.000 2.142 267 I HA -0.307 3.862 4.170 -0.003 0.000 0.240 267 I C 2.165 178.265 176.117 -0.028 0.000 1.078 267 I CA 1.668 63.045 61.300 0.129 0.000 1.343 267 I CB -0.361 37.734 38.000 0.158 0.000 1.046 267 I HN 0.253 nan 8.210 nan 0.000 0.405 268 E N 0.320 120.503 120.200 -0.029 0.000 2.085 268 E HA -0.272 4.076 4.350 -0.003 0.000 0.194 268 E C 2.243 178.800 176.600 -0.072 0.000 0.994 268 E CA 1.176 57.538 56.400 -0.063 0.000 0.801 268 E CB -0.051 29.615 29.700 -0.056 0.000 0.743 268 E HN 0.520 nan 8.360 nan 0.000 0.453 269 Q N 0.067 119.837 119.800 -0.049 0.000 2.061 269 Q HA -0.198 4.141 4.340 -0.003 0.000 0.204 269 Q C 2.337 178.312 176.000 -0.043 0.000 0.984 269 Q CA 1.406 57.189 55.803 -0.033 0.000 0.846 269 Q CB -0.252 28.495 28.738 0.016 0.000 0.902 269 Q HN 0.265 nan 8.270 nan 0.000 0.421 270 A N 1.127 123.925 122.820 -0.037 0.000 1.883 270 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 270 A C 2.073 179.537 177.584 -0.200 0.000 1.186 270 A CA 1.368 53.358 52.037 -0.078 0.000 0.624 270 A CB -0.780 18.198 19.000 -0.037 0.000 0.822 270 A HN 0.329 nan 8.150 nan 0.000 0.444 271 I N -0.761 119.634 120.570 -0.291 0.000 2.264 271 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 271 I C 2.578 178.624 176.117 -0.118 0.000 1.111 271 I CA 1.805 62.969 61.300 -0.227 0.000 1.382 271 I CB -0.285 37.611 38.000 -0.174 0.000 1.060 271 I HN 0.521 nan 8.210 nan 0.000 0.418 272 E N 1.268 121.393 120.200 -0.125 0.000 2.046 272 E HA -0.206 4.142 4.350 -0.003 0.000 0.190 272 E C 2.163 178.649 176.600 -0.190 0.000 0.982 272 E CA 0.964 57.277 56.400 -0.145 0.000 0.800 272 E CB 0.153 29.793 29.700 -0.101 0.000 0.756 272 E HN 0.412 nan 8.360 nan 0.000 0.449 273 K N 0.484 120.800 120.400 -0.139 0.000 2.074 273 K HA -0.185 4.134 4.320 -0.003 0.000 0.209 273 K C 2.313 178.788 176.600 -0.209 0.000 1.048 273 K CA 1.251 57.459 56.287 -0.133 0.000 0.926 273 K CB -0.327 32.133 32.500 -0.066 0.000 0.713 273 K HN 0.211 nan 8.250 nan 0.000 0.444 274 L N 1.649 122.743 121.223 -0.216 0.000 2.127 274 L HA -0.201 4.137 4.340 -0.003 0.000 0.211 274 L C 2.788 179.317 176.870 -0.569 0.000 1.089 274 L CA 1.480 56.154 54.840 -0.277 0.000 0.757 274 L CB -0.619 41.417 42.059 -0.038 0.000 0.899 274 L HN 0.336 nan 8.230 nan 0.000 0.434 275 S N -0.687 114.504 115.700 -0.848 0.000 2.423 275 S HA -0.189 4.279 4.470 -0.003 0.000 0.231 275 S C 1.918 176.091 174.600 -0.713 0.000 1.014 275 S CA 0.902 58.227 58.200 -1.458 0.000 0.965 275 S CB -0.127 62.463 63.200 -1.017 0.000 0.785 275 S HN 0.267 nan 8.310 nan 0.000 0.495 276 K N 0.752 120.897 120.400 -0.426 0.000 2.296 276 K HA 0.241 4.560 4.320 -0.003 0.000 0.200 276 K C 1.689 178.163 176.600 -0.211 0.000 1.048 276 K CA 0.571 56.703 56.287 -0.258 0.000 0.966 276 K CB 0.047 32.439 32.500 -0.180 0.000 0.754 276 K HN 0.283 nan 8.250 nan 0.000 0.466 277 R N -0.812 119.529 120.500 -0.264 0.000 2.696 277 R HA 0.089 4.427 4.340 -0.003 0.000 0.355 277 R C 0.667 176.824 176.300 -0.238 0.000 1.138 277 R CA -0.037 55.931 56.100 -0.220 0.000 1.059 277 R CB 0.063 30.237 30.300 -0.211 0.000 1.380 277 R HN 0.244 nan 8.270 nan 0.000 0.578 278 H N 0.619 119.534 119.070 -0.259 0.000 2.319 278 H HA -0.108 4.446 4.556 -0.003 0.000 0.299 278 H C 1.903 177.191 175.328 -0.066 0.000 1.092 278 H CA 2.340 58.327 56.048 -0.102 0.000 1.302 278 H CB 0.304 30.091 29.762 0.042 0.000 1.373 278 H HN 0.297 nan 8.280 nan 0.000 0.497 279 A N 0.348 123.143 122.820 -0.041 0.000 1.898 279 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 279 A C 2.240 179.740 177.584 -0.140 0.000 1.181 279 A CA 1.752 53.737 52.037 -0.087 0.000 0.620 279 A CB -0.384 18.610 19.000 -0.011 0.000 0.819 279 A HN 0.583 nan 8.150 nan 0.000 0.442 280 E N -0.655 119.481 120.200 -0.106 0.000 2.106 280 E HA -0.133 4.216 4.350 -0.003 0.000 0.192 280 E C 1.869 178.399 176.600 -0.116 0.000 0.984 280 E CA 1.308 57.651 56.400 -0.096 0.000 0.806 280 E CB -0.348 29.331 29.700 -0.035 0.000 0.750 280 E HN 0.800 nan 8.360 nan 0.000 0.458 281 H N -0.124 118.730 119.070 -0.359 0.000 2.276 281 H HA -0.081 4.474 4.556 -0.003 0.000 0.301 281 H C 2.036 176.902 175.328 -0.770 0.000 1.073 281 H CA 1.049 56.716 56.048 -0.635 0.000 1.311 281 H CB 0.005 29.296 29.762 -0.786 0.000 1.379 281 H HN 0.092 nan 8.280 nan 0.000 0.494 282 I N 1.428 121.679 120.570 -0.532 0.000 2.181 282 I HA -0.340 3.829 4.170 -0.003 0.000 0.247 282 I C 2.460 178.506 176.117 -0.119 0.000 1.081 282 I CA 1.478 62.592 61.300 -0.309 0.000 1.340 282 I CB -0.807 37.008 38.000 -0.308 0.000 1.036 282 I HN 0.266 nan 8.210 nan 0.000 0.417 283 K N 0.548 120.854 120.400 -0.157 0.000 2.103 283 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 283 K C 1.817 178.366 176.600 -0.085 0.000 1.048 283 K CA 0.919 57.126 56.287 -0.132 0.000 0.930 283 K CB 0.161 32.519 32.500 -0.237 0.000 0.716 283 K HN 0.231 nan 8.250 nan 0.000 0.444 284 L N -0.940 120.236 121.223 -0.079 0.000 2.226 284 L HA -0.039 4.299 4.340 -0.003 0.000 0.218 284 L C 1.031 178.090 176.870 0.316 0.000 1.162 284 L CA 0.739 55.682 54.840 0.173 0.000 2.417 284 L CB -1.076 41.073 42.059 0.151 0.000 2.139 284 L HN 0.279 nan 8.230 nan 0.000 1.037 285 Y N 0.539 120.868 120.300 0.047 0.000 4.808 285 Y HA -0.279 4.269 4.550 -0.002 0.000 0.212 285 Y C 0.864 176.795 175.900 0.051 0.000 1.003 285 Y CA 0.310 58.434 58.100 0.040 0.000 1.871 285 Y CB -1.449 37.028 38.460 0.028 0.000 1.610 285 Y HN 0.698 nan 8.280 nan 0.000 0.556 286 G N -0.085 108.837 108.800 0.203 0.000 3.055 286 G HA2 0.121 4.079 3.960 -0.003 0.000 0.685 286 G HA3 0.121 4.079 3.960 -0.003 0.000 0.685 286 G C -0.367 174.597 174.900 0.106 0.000 1.212 286 G CA -0.593 44.581 45.100 0.122 0.000 0.822 286 G HN 0.786 nan 8.290 nan 0.000 0.610 287 S N 0.865 116.613 115.700 0.079 0.000 2.592 287 S HA 0.494 4.962 4.470 -0.003 0.000 0.271 287 S C 0.739 175.334 174.600 -0.008 0.000 1.326 287 S CA 0.445 58.680 58.200 0.058 0.000 1.024 287 S CB 1.157 64.395 63.200 0.064 0.000 0.921 287 S HN 2.019 nan 8.310 nan 0.000 0.527 288 D N -0.448 119.962 120.400 0.017 0.000 2.755 288 D HA -0.228 4.410 4.640 -0.003 0.000 0.228 288 D C 0.370 176.670 176.300 -0.001 0.000 1.172 288 D CA 0.939 54.947 54.000 0.014 0.000 0.630 288 D CB -1.721 39.098 40.800 0.031 0.000 1.040 288 D HN 0.552 nan 8.370 nan 0.000 0.418 289 N N 0.761 119.478 118.700 0.029 0.000 2.453 289 N HA -0.119 4.619 4.740 -0.003 0.000 0.183 289 N C 1.024 176.578 175.510 0.073 0.000 1.041 289 N CA 1.317 54.399 53.050 0.053 0.000 0.900 289 N CB -0.033 38.506 38.487 0.086 0.000 0.961 289 N HN 0.558 nan 8.380 nan 0.000 0.443 290 D N -0.189 120.254 120.400 0.072 0.000 2.263 290 D HA -0.195 4.443 4.640 -0.003 0.000 0.208 290 D C 1.348 177.698 176.300 0.083 0.000 0.971 290 D CA 0.980 55.027 54.000 0.078 0.000 0.867 290 D CB -0.661 40.183 40.800 0.073 0.000 0.929 290 D HN 0.479 nan 8.370 nan 0.000 0.492 291 M N -1.119 118.536 119.600 0.092 0.000 2.581 291 M HA 0.304 4.782 4.480 -0.003 0.000 0.224 291 M C 0.774 177.141 176.300 0.113 0.000 1.171 291 M CA -0.146 55.221 55.300 0.111 0.000 0.993 291 M CB -0.039 32.649 32.600 0.148 0.000 1.685 291 M HN -0.101 nan 8.290 nan 0.000 0.479 302 M N 2.697 122.377 119.600 0.132 0.000 2.319 302 M HA -0.003 4.475 4.480 -0.003 0.000 0.265 302 M C 1.896 178.365 176.300 0.283 0.000 1.068 302 M CA 2.140 57.549 55.300 0.181 0.000 1.118 302 M CB -1.349 31.323 32.600 0.120 0.000 1.395 302 M HN 0.922 nan 8.290 nan 0.000 0.435 303 T N -2.997 111.672 114.554 0.192 0.000 3.000 303 T HA 0.404 4.752 4.350 -0.003 0.000 0.248 303 T C 0.799 175.521 174.700 0.035 0.000 1.034 303 T CA 0.114 62.312 62.100 0.164 0.000 1.060 303 T CB 0.004 68.924 68.868 0.086 0.000 0.983 303 T HN 0.206 nan 8.240 nan 0.000 0.482 304 A N 1.418 124.223 122.820 -0.025 0.000 2.331 304 A HA 0.650 4.969 4.320 -0.003 0.000 0.283 304 A C -0.917 176.473 177.584 -0.323 0.000 1.142 304 A CA -0.689 51.271 52.037 -0.128 0.000 0.812 304 A CB 0.041 19.007 19.000 -0.056 0.000 1.074 304 A HN 0.541 nan 8.150 nan 0.000 0.497 305 F N 3.050 122.698 119.950 -0.503 0.000 2.444 305 F HA 0.589 5.115 4.527 -0.003 0.000 0.342 305 F C 0.386 176.074 175.800 -0.186 0.000 1.121 305 F CA 0.203 57.941 58.000 -0.438 0.000 0.997 305 F CB 1.542 40.256 39.000 -0.477 0.000 1.130 305 F HN 0.702 nan 8.300 nan 0.000 0.454 306 S N 3.513 118.944 115.700 -0.449 0.000 2.618 306 S HA 0.877 5.346 4.470 -0.003 0.000 0.277 306 S C -1.083 173.302 174.600 -0.360 0.000 1.138 306 S CA -0.341 57.733 58.200 -0.209 0.000 0.844 306 S CB 1.641 64.770 63.200 -0.119 0.000 1.127 306 S HN 1.014 nan 8.310 nan 0.000 0.474 307 S N -0.155 115.473 115.700 -0.120 0.000 2.556 307 S HA 0.976 5.444 4.470 -0.003 0.000 0.271 307 S C -0.260 174.316 174.600 -0.040 0.000 1.135 307 S CA -0.393 57.751 58.200 -0.093 0.000 0.858 307 S CB 1.133 64.329 63.200 -0.006 0.000 1.114 307 S HN 2.196 nan 8.310 nan 0.000 0.468 308 G N 0.282 109.061 108.800 -0.035 0.000 2.519 308 G HA2 0.490 4.448 3.960 -0.003 0.000 0.292 308 G HA3 0.490 4.448 3.960 -0.003 0.000 0.292 308 G C -1.370 173.519 174.900 -0.018 0.000 1.507 308 G CA -0.521 44.565 45.100 -0.023 0.000 0.806 308 G HN 1.025 nan 8.290 nan 0.000 0.523 309 V N 1.173 121.077 119.914 -0.017 0.000 2.843 309 V HA 0.409 4.528 4.120 -0.003 0.000 0.305 309 V C 1.519 177.605 176.094 -0.014 0.000 1.065 309 V CA 0.909 63.199 62.300 -0.017 0.000 1.116 309 V CB 1.084 32.894 31.823 -0.021 0.000 0.968 309 V HN 2.520 nan 8.190 nan 0.000 0.487 310 A N 3.861 126.674 122.820 -0.011 0.000 1.999 310 A HA -0.202 4.116 4.320 -0.003 0.000 0.261 310 A C 0.354 177.936 177.584 -0.004 0.000 1.316 310 A CA 0.993 53.028 52.037 -0.003 0.000 0.752 310 A CB -1.396 17.602 19.000 -0.004 0.000 1.166 310 A HN 0.851 nan 8.150 nan 0.000 0.311 311 N N -0.043 118.656 118.700 -0.002 0.000 2.653 311 N HA 0.256 4.995 4.740 -0.003 0.000 0.261 311 N C 0.607 176.112 175.510 -0.009 0.000 1.216 311 N CA -0.551 52.492 53.050 -0.011 0.000 0.784 311 N CB 0.785 39.259 38.487 -0.023 0.000 1.327 311 N HN 0.505 nan 8.380 nan 0.000 0.539 312 R N 0.172 120.673 120.500 0.001 0.000 2.328 312 R HA 0.120 4.458 4.340 -0.003 0.000 0.200 312 R C 1.368 177.667 176.300 -0.002 0.000 0.983 312 R CA 0.631 56.739 56.100 0.013 0.000 1.062 312 R CB 0.308 30.626 30.300 0.029 0.000 0.956 312 R HN 0.371 nan 8.270 nan 0.000 0.479 313 G N 0.064 108.853 108.800 -0.018 0.000 2.762 313 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.209 313 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.209 313 G C 0.441 175.313 174.900 -0.048 0.000 1.134 313 G CA -0.193 44.892 45.100 -0.025 0.000 0.781 313 G HN 0.232 nan 8.290 nan 0.000 0.528 314 S N 0.246 115.906 115.700 -0.067 0.000 2.655 314 S HA 0.411 4.879 4.470 -0.003 0.000 0.265 314 S C 1.272 175.777 174.600 -0.157 0.000 1.240 314 S CA -0.047 58.082 58.200 -0.119 0.000 0.986 314 S CB 1.730 64.858 63.200 -0.120 0.000 0.985 314 S HN 0.001 nan 8.310 nan 0.000 0.562 315 S N -0.103 115.426 115.700 -0.286 0.000 2.371 315 S HA 0.158 4.627 4.470 -0.003 0.000 0.224 315 S C 0.638 175.099 174.600 -0.233 0.000 1.029 315 S CA 0.625 58.636 58.200 -0.314 0.000 0.978 315 S CB -0.279 62.526 63.200 -0.659 0.000 0.833 315 S HN 0.562 nan 8.310 nan 0.000 0.466 316 I N 1.435 121.838 120.570 -0.277 0.000 2.465 316 I HA 0.455 4.624 4.170 -0.003 0.000 0.291 316 I C -0.095 176.013 176.117 -0.016 0.000 1.014 316 I CA -0.447 60.826 61.300 -0.045 0.000 1.093 316 I CB 1.664 39.673 38.000 0.014 0.000 1.267 316 I HN 0.088 nan 8.210 nan 0.000 0.431 317 R N 6.719 127.256 120.500 0.061 0.000 2.480 317 R HA 0.639 4.977 4.340 -0.003 0.000 0.306 317 R C -1.401 174.945 176.300 0.077 0.000 0.958 317 R CA -0.567 55.557 56.100 0.041 0.000 0.861 317 R CB 1.629 31.946 30.300 0.028 0.000 1.171 317 R HN 0.594 nan 8.270 nan 0.000 0.445 318 I N 6.506 127.094 120.570 0.031 0.000 2.304 318 I HA 0.285 4.453 4.170 -0.003 0.000 0.291 318 I C -2.009 174.079 176.117 -0.049 0.000 1.018 318 I CA -2.550 58.748 61.300 -0.004 0.000 1.260 318 I CB 1.616 39.608 38.000 -0.012 0.000 1.390 318 I HN 0.398 nan 8.210 nan 0.000 0.475 319 P HA 0.008 nan 4.420 nan 0.000 0.262 319 P C 0.686 177.935 177.300 -0.086 0.000 1.182 319 P CA 0.036 63.080 63.100 -0.094 0.000 0.761 319 P CB 0.514 32.097 31.700 -0.195 0.000 0.795 320 R N 2.537 123.012 120.500 -0.041 0.000 2.103 320 R HA -0.181 4.157 4.340 -0.003 0.000 0.242 320 R C 1.757 178.024 176.300 -0.055 0.000 1.142 320 R CA 2.400 58.477 56.100 -0.038 0.000 0.960 320 R CB -0.515 29.775 30.300 -0.017 0.000 0.858 320 R HN 0.495 nan 8.270 nan 0.000 0.439 321 S N 0.095 115.762 115.700 -0.054 0.000 2.359 321 S HA -0.177 4.291 4.470 -0.003 0.000 0.223 321 S C 2.075 176.596 174.600 -0.131 0.000 1.039 321 S CA 1.704 59.864 58.200 -0.067 0.000 1.042 321 S CB -0.668 62.513 63.200 -0.032 0.000 0.915 321 S HN 0.150 nan 8.310 nan 0.000 0.439 322 V N 2.505 122.306 119.914 -0.189 0.000 2.255 322 V HA -0.262 3.857 4.120 -0.003 0.000 0.247 322 V C 2.847 178.838 176.094 -0.171 0.000 1.051 322 V CA 1.849 64.000 62.300 -0.247 0.000 1.018 322 V CB -1.481 30.141 31.823 -0.335 0.000 0.641 322 V HN 0.594 nan 8.190 nan 0.000 0.445 323 A N 0.215 122.965 122.820 -0.116 0.000 1.873 323 A HA -0.322 3.997 4.320 -0.003 0.000 0.218 323 A C 2.473 180.022 177.584 -0.058 0.000 1.193 323 A CA 3.377 55.373 52.037 -0.069 0.000 0.629 323 A CB -0.999 17.971 19.000 -0.050 0.000 0.826 323 A HN 0.561 nan 8.150 nan 0.000 0.447 324 K N -0.275 120.089 120.400 -0.060 0.000 2.152 324 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 324 K C 1.702 178.274 176.600 -0.046 0.000 1.048 324 K CA 1.908 58.170 56.287 -0.042 0.000 0.933 324 K CB -0.672 31.807 32.500 -0.034 0.000 0.721 324 K HN 0.767 nan 8.250 nan 0.000 0.447 325 E N -2.071 118.065 120.200 -0.107 0.000 2.452 325 E HA 0.190 4.538 4.350 -0.003 0.000 0.197 325 E C 1.072 177.637 176.600 -0.058 0.000 1.022 325 E CA 0.300 56.617 56.400 -0.138 0.000 0.890 325 E CB 0.445 29.929 29.700 -0.359 0.000 0.918 325 E HN 0.667 nan 8.360 nan 0.000 0.496 326 G N 1.254 110.035 108.800 -0.031 0.000 2.179 326 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.260 326 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.260 326 G C -0.147 174.895 174.900 0.236 0.000 0.977 326 G CA 0.941 46.108 45.100 0.111 0.000 0.641 326 G HN 0.326 nan 8.290 nan 0.000 0.533 327 Y N -3.420 116.896 120.300 0.027 0.000 2.656 327 Y HA 0.742 5.290 4.550 -0.003 0.000 0.334 327 Y C 0.675 176.597 175.900 0.038 0.000 1.179 327 Y CA -0.596 57.531 58.100 0.044 0.000 1.050 327 Y CB 0.829 39.319 38.460 0.051 0.000 1.308 327 Y HN 1.487 nan 8.280 nan 0.000 0.456 328 G N 0.611 109.502 108.800 0.150 0.000 2.272 328 G HA2 0.294 4.253 3.960 -0.003 0.000 0.068 328 G HA3 0.294 4.253 3.960 -0.003 0.000 0.068 328 G C -1.687 173.338 174.900 0.207 0.000 1.073 328 G CA 0.041 45.206 45.100 0.107 0.000 1.154 328 G HN 1.526 nan 8.290 nan 0.000 0.429 329 Y N -0.623 119.732 120.300 0.091 0.000 2.689 329 Y HA 0.843 5.391 4.550 -0.002 0.000 0.333 329 Y C -0.721 175.270 175.900 0.152 0.000 1.190 329 Y CA -1.904 56.240 58.100 0.074 0.000 1.063 329 Y CB 0.900 39.357 38.460 -0.005 0.000 1.294 329 Y HN 1.146 nan 8.280 nan 0.000 0.466 330 F N -0.854 119.237 119.950 0.235 0.000 2.598 330 F HA 0.741 5.267 4.527 -0.002 0.000 0.327 330 F C -0.778 175.205 175.800 0.305 0.000 1.057 330 F CA -1.353 56.732 58.000 0.141 0.000 0.957 330 F CB 2.109 41.174 39.000 0.109 0.000 1.278 330 F HN 0.678 nan 8.300 nan 0.000 0.484 331 E N 1.545 121.961 120.200 0.360 0.000 2.114 331 E HA 0.119 4.467 4.350 -0.003 0.000 0.266 331 E C -1.602 175.146 176.600 0.247 0.000 0.896 331 E CA -0.693 55.857 56.400 0.250 0.000 0.750 331 E CB 0.824 30.653 29.700 0.214 0.000 1.121 331 E HN 0.675 nan 8.360 nan 0.000 0.413 332 D N 4.376 124.921 120.400 0.242 0.000 2.365 332 D HA 0.068 4.706 4.640 -0.003 0.000 0.237 332 D C 0.417 176.716 176.300 -0.002 0.000 1.190 332 D CA -0.116 54.019 54.000 0.226 0.000 0.867 332 D CB 0.627 41.649 40.800 0.371 0.000 1.050 332 D HN 0.505 nan 8.370 nan 0.000 0.491 333 R N 3.159 123.573 120.500 -0.143 0.000 2.320 333 R HA 0.147 4.485 4.340 -0.003 0.000 0.211 333 R C 1.474 177.669 176.300 -0.176 0.000 0.931 333 R CA -0.085 55.716 56.100 -0.498 0.000 1.071 333 R CB 0.521 30.487 30.300 -0.557 0.000 1.025 333 R HN 0.301 nan 8.270 nan 0.000 0.495 334 R N 1.032 121.554 120.500 0.037 0.000 2.075 334 R HA 0.044 4.382 4.340 -0.003 0.000 0.226 334 R C -1.542 174.844 176.300 0.144 0.000 1.114 334 R CA 0.230 56.447 56.100 0.195 0.000 0.972 334 R CB -1.259 29.312 30.300 0.452 0.000 0.869 334 R HN 0.149 nan 8.270 nan 0.000 0.437 335 P HA 0.021 nan 4.420 nan 0.000 0.268 335 P C -0.879 176.382 177.300 -0.064 0.000 1.205 335 P CA 0.295 63.189 63.100 -0.342 0.000 0.771 335 P CB 0.997 32.307 31.700 -0.649 0.000 0.858 336 A N 2.410 125.221 122.820 -0.015 0.000 2.287 336 A HA 0.272 4.590 4.320 -0.003 0.000 0.273 336 A C 1.941 179.525 177.584 0.001 0.000 1.091 336 A CA 0.195 52.247 52.037 0.024 0.000 0.817 336 A CB -0.137 18.884 19.000 0.035 0.000 1.069 336 A HN 0.499 nan 8.150 nan 0.000 0.492 337 S N 0.509 116.235 115.700 0.044 0.000 2.402 337 S HA -0.200 4.268 4.470 -0.003 0.000 0.233 337 S C 1.385 176.032 174.600 0.078 0.000 1.030 337 S CA 2.010 60.264 58.200 0.090 0.000 1.003 337 S CB -0.666 62.635 63.200 0.168 0.000 0.813 337 S HN 0.909 nan 8.310 nan 0.000 0.477 338 N N 0.882 119.611 118.700 0.049 0.000 2.370 338 N HA 0.078 4.816 4.740 -0.003 0.000 0.198 338 N C 0.171 175.640 175.510 -0.069 0.000 1.156 338 N CA -0.235 52.817 53.050 0.004 0.000 0.839 338 N CB -0.761 37.756 38.487 0.049 0.000 0.989 338 N HN 0.353 nan 8.380 nan 0.000 0.468 339 I N 1.427 121.937 120.570 -0.100 0.000 2.836 339 I HA 0.046 4.214 4.170 -0.003 0.000 0.285 339 I C -0.025 176.000 176.117 -0.154 0.000 1.174 339 I CA -0.993 60.255 61.300 -0.087 0.000 1.405 339 I CB 0.413 38.332 38.000 -0.136 0.000 1.385 339 I HN 0.081 nan 8.210 nan 0.000 0.594 340 D N 8.637 129.042 120.400 0.007 0.000 2.339 340 D HA 0.228 4.867 4.640 -0.003 0.000 0.241 340 D C -1.740 174.546 176.300 -0.023 0.000 1.183 340 D CA -2.170 51.880 54.000 0.082 0.000 0.859 340 D CB 1.353 42.398 40.800 0.408 0.000 1.067 340 D HN 0.292 nan 8.370 nan 0.000 0.484 341 P HA -0.224 nan 4.420 nan 0.000 0.217 341 P C 0.989 178.228 177.300 -0.102 0.000 1.148 341 P CA 1.137 64.047 63.100 -0.316 0.000 0.828 341 P CB 0.099 31.470 31.700 -0.548 0.000 0.783 342 Y N 0.057 120.474 120.300 0.195 0.000 2.128 342 Y HA -0.153 4.395 4.550 -0.003 0.000 0.284 342 Y C 2.811 178.829 175.900 0.197 0.000 1.154 342 Y CA 0.779 59.034 58.100 0.258 0.000 1.149 342 Y CB -1.720 36.950 38.460 0.350 0.000 0.976 342 Y HN -0.156 nan 8.280 nan 0.000 0.505 343 L N -1.409 120.029 121.223 0.358 0.000 2.017 343 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 343 L C 2.375 179.321 176.870 0.126 0.000 1.073 343 L CA 1.056 56.039 54.840 0.238 0.000 0.745 343 L CB -0.950 41.286 42.059 0.296 0.000 0.894 343 L HN 0.083 nan 8.230 nan 0.000 0.432 344 V N 0.209 120.166 119.914 0.071 0.000 2.237 344 V HA -0.302 3.816 4.120 -0.003 0.000 0.245 344 V C 2.791 178.853 176.094 -0.054 0.000 1.046 344 V CA 2.542 64.843 62.300 0.000 0.000 1.007 344 V CB -0.831 30.889 31.823 -0.172 0.000 0.638 344 V HN 0.687 nan 8.190 nan 0.000 0.445 345 T N -1.744 112.703 114.554 -0.178 0.000 2.788 345 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 345 T C 1.927 176.688 174.700 0.102 0.000 1.044 345 T CA 1.457 63.319 62.100 -0.397 0.000 1.139 345 T CB -0.881 67.517 68.868 -0.785 0.000 0.867 345 T HN 0.488 nan 8.240 nan 0.000 0.454 346 G N 1.515 110.378 108.800 0.105 0.000 2.511 346 G HA2 -0.123 3.836 3.960 -0.003 0.000 0.216 346 G HA3 -0.123 3.836 3.960 -0.003 0.000 0.216 346 G C 1.481 176.343 174.900 -0.063 0.000 1.218 346 G CA 0.751 45.807 45.100 -0.073 0.000 0.788 346 G HN 0.538 nan 8.290 nan 0.000 0.560 347 I N 0.145 120.695 120.570 -0.034 0.000 2.493 347 I HA -0.094 4.075 4.170 -0.003 0.000 0.254 347 I C 2.623 178.749 176.117 0.015 0.000 1.160 347 I CA 1.186 62.444 61.300 -0.069 0.000 1.445 347 I CB 0.034 37.904 38.000 -0.217 0.000 1.086 347 I HN 0.294 nan 8.210 nan 0.000 0.433 348 M N 0.108 119.770 119.600 0.103 0.000 2.086 348 M HA -0.265 4.214 4.480 -0.003 0.000 0.261 348 M C 2.523 179.023 176.300 0.334 0.000 1.067 348 M CA 2.146 57.651 55.300 0.342 0.000 1.116 348 M CB -0.760 32.120 32.600 0.465 0.000 1.348 348 M HN 0.463 nan 8.290 nan 0.000 0.407 349 C N 0.530 120.005 119.300 0.292 0.000 2.432 349 C HA -0.162 4.296 4.460 -0.003 0.000 0.277 349 C C 2.648 177.636 174.990 -0.003 0.000 1.249 349 C CA 1.772 60.894 59.018 0.174 0.000 1.725 349 C CB -1.323 26.498 27.740 0.135 0.000 2.028 349 C HN 0.799 nan 8.230 nan 0.000 0.477 350 E N 0.229 120.432 120.200 0.006 0.000 2.065 350 E HA -0.307 4.042 4.350 -0.003 0.000 0.201 350 E C 2.011 178.637 176.600 0.043 0.000 1.016 350 E CA 2.631 59.040 56.400 0.014 0.000 0.818 350 E CB -0.411 29.301 29.700 0.020 0.000 0.749 350 E HN 0.796 nan 8.360 nan 0.000 0.453 351 T N -2.253 112.373 114.554 0.120 0.000 3.051 351 T HA 0.087 4.435 4.350 -0.003 0.000 0.255 351 T C 1.803 176.552 174.700 0.080 0.000 1.085 351 T CA 0.692 62.859 62.100 0.111 0.000 1.109 351 T CB 0.275 69.244 68.868 0.168 0.000 0.921 351 T HN 0.075 nan 8.240 nan 0.000 0.488 352 V N 0.418 120.401 119.914 0.115 0.000 2.500 352 V HA 0.036 4.155 4.120 -0.003 0.000 0.243 352 V C 2.750 178.855 176.094 0.018 0.000 1.039 352 V CA 1.184 63.549 62.300 0.108 0.000 1.053 352 V CB -0.284 31.675 31.823 0.227 0.000 0.695 352 V HN 0.643 nan 8.190 nan 0.000 0.463 353 C N -0.352 118.881 119.300 -0.110 0.000 2.611 353 C HA 0.631 5.090 4.460 -0.003 0.000 0.282 353 C C 1.179 176.004 174.990 -0.275 0.000 1.321 353 C CA 0.220 59.049 59.018 -0.315 0.000 1.747 353 C CB -0.539 26.755 27.740 -0.743 0.000 2.124 353 C HN 0.748 nan 8.230 nan 0.000 0.531 354 G N 0.212 108.916 108.800 -0.161 0.000 2.535 354 G HA2 0.457 4.416 3.960 -0.003 0.000 0.662 354 G HA3 0.457 4.416 3.960 -0.003 0.000 0.662 354 G C -0.557 174.449 174.900 0.177 0.000 1.417 354 G CA -0.431 44.716 45.100 0.079 0.000 0.866 354 G HN 0.606 nan 8.290 nan 0.000 0.647 355 A N 0.916 123.804 122.820 0.115 0.000 2.346 355 A HA 0.811 5.130 4.320 -0.003 0.000 0.255 355 A C 0.553 178.201 177.584 0.107 0.000 1.113 355 A CA 0.340 52.435 52.037 0.096 0.000 0.798 355 A CB 0.267 19.297 19.000 0.050 0.000 1.073 355 A HN 1.397 nan 8.150 nan 0.000 0.502 356 I N -0.517 120.091 120.570 0.064 0.000 2.686 356 I HA 0.225 4.393 4.170 -0.003 0.000 0.295 356 I C 0.266 176.394 176.117 0.018 0.000 1.114 356 I CA -0.609 60.711 61.300 0.034 0.000 1.038 356 I CB 2.338 40.350 38.000 0.020 0.000 1.238 356 I HN 0.895 nan 8.210 nan 0.000 0.420 357 D N 2.817 123.224 120.400 0.010 0.000 2.317 357 D HA -0.156 4.482 4.640 -0.003 0.000 0.211 357 D C 1.115 177.419 176.300 0.007 0.000 0.966 357 D CA 0.893 54.898 54.000 0.008 0.000 0.876 357 D CB -0.054 40.750 40.800 0.006 0.000 0.927 357 D HN 0.558 nan 8.370 nan 0.000 0.519 358 N N 1.153 119.855 118.700 0.004 0.000 2.457 358 N HA -0.014 4.724 4.740 -0.003 0.000 0.180 358 N C -0.324 175.189 175.510 0.005 0.000 1.050 358 N CA 0.675 53.728 53.050 0.004 0.000 0.906 358 N CB 0.334 38.819 38.487 -0.004 0.000 0.968 358 N HN 0.282 nan 8.380 nan 0.000 0.445 359 A N -0.863 121.958 122.820 0.002 0.000 2.589 359 A HA 0.443 4.761 4.320 -0.003 0.000 0.296 359 A C -2.010 175.574 177.584 -0.001 0.000 1.062 359 A CA -0.773 51.264 52.037 -0.001 0.000 0.686 359 A CB 1.204 20.192 19.000 -0.019 0.000 1.282 359 A HN 0.152 nan 8.150 nan 0.000 0.404 360 D N 2.555 122.953 120.400 -0.003 0.000 2.469 360 D HA 0.400 5.039 4.640 -0.003 0.000 0.251 360 D C 0.847 177.136 176.300 -0.019 0.000 1.173 360 D CA -0.534 53.460 54.000 -0.009 0.000 0.882 360 D CB 0.919 41.714 40.800 -0.009 0.000 1.129 360 D HN 0.260 nan 8.370 nan 0.000 0.549 361 M N 1.540 121.124 119.600 -0.028 0.000 2.065 361 M HA -0.134 4.344 4.480 -0.003 0.000 0.259 361 M C 2.152 178.417 176.300 -0.059 0.000 1.069 361 M CA 1.502 56.780 55.300 -0.036 0.000 1.110 361 M CB -1.508 31.067 32.600 -0.043 0.000 1.328 361 M HN 0.564 nan 8.290 nan 0.000 0.405 362 T N -0.218 114.280 114.554 -0.093 0.000 2.833 362 T HA -0.155 4.194 4.350 -0.003 0.000 0.269 362 T C 1.875 176.485 174.700 -0.150 0.000 1.054 362 T CA 1.414 63.404 62.100 -0.183 0.000 1.135 362 T CB 0.036 68.801 68.868 -0.172 0.000 0.869 362 T HN 0.367 nan 8.240 nan 0.000 0.466 363 K N 0.464 120.827 120.400 -0.061 0.000 2.057 363 K HA -0.033 4.286 4.320 -0.003 0.000 0.206 363 K C 1.191 177.816 176.600 0.042 0.000 1.050 363 K CA 0.911 57.191 56.287 -0.012 0.000 0.935 363 K CB -0.216 32.281 32.500 -0.005 0.000 0.715 363 K HN 0.373 nan 8.250 nan 0.000 0.439 364 E N 0.732 120.946 120.200 0.024 0.000 2.070 364 E HA -0.122 4.226 4.350 -0.003 0.000 0.249 364 E C -1.320 175.348 176.600 0.113 0.000 1.247 364 E CA 0.511 56.911 56.400 0.000 0.000 1.009 364 E CB -0.571 29.092 29.700 -0.062 0.000 1.093 364 E HN 0.037 nan 8.360 nan 0.000 0.443 365 F N 2.575 122.420 119.950 -0.176 0.000 3.271 365 F HA 0.113 4.638 4.527 -0.003 0.000 0.432 365 F C -0.631 175.117 175.800 -0.086 0.000 1.038 365 F CA -0.590 57.332 58.000 -0.130 0.000 1.301 365 F CB 0.278 39.227 39.000 -0.085 0.000 2.756 365 F HN 0.358 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.157 120.200 -0.072 0.000 2.725 366 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 366 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 366 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440