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 3fyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIKINDITL GNNSPFVLFG GICVLESLDS TLQTCAHYVE VTRKLGIPYI DATA SEQUENCE FKASFDKANR SSIHSYRGVG LEEGLKIFEK VKAEFGIPVI TDVHEPHQCQ DATA SEQUENCE PVAEVCDVIQ LPAFLARQTD LVVAMAKTGN VVNIKKPQFL SPSQMKNIVE DATA SEQUENCE KFHEAGNGKL ILCERGSSFG YDNLVVDMLG FGVMKQTCGN LPVIFDVTHS DATA SEQUENCE LQTXXXXXXX SGGRRAQALD LALAGMATRL AGLFLESHXX XXXXXXXXXX DATA SEQUENCE XXPLHLLEDF LIRIKALDDL IKSQPILT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 D N 4.398 124.812 120.400 0.024 0.000 2.253 2 D HA 0.660 5.301 4.640 0.002 0.000 0.249 2 D C -0.643 175.672 176.300 0.025 0.000 1.049 2 D CA 0.114 54.130 54.000 0.026 0.000 0.929 2 D CB 1.717 42.531 40.800 0.022 0.000 1.176 2 D HN 0.543 nan 8.370 nan 0.000 0.437 3 I N 1.536 122.123 120.570 0.029 0.000 2.447 3 I HA 0.135 4.306 4.170 0.002 0.000 0.287 3 I C -0.049 176.081 176.117 0.021 0.000 1.023 3 I CA -0.953 60.362 61.300 0.025 0.000 1.083 3 I CB 1.463 39.480 38.000 0.029 0.000 1.245 3 I HN -0.167 nan 8.210 nan 0.000 0.434 4 K N 7.296 127.704 120.400 0.013 0.000 2.297 4 K HA 0.488 4.809 4.320 0.002 0.000 0.286 4 K C -0.505 176.097 176.600 0.003 0.000 1.053 4 K CA -0.115 56.176 56.287 0.006 0.000 0.940 4 K CB 1.080 33.583 32.500 0.004 0.000 1.019 4 K HN 0.531 nan 8.250 nan 0.000 0.475 5 I N 3.834 124.401 120.570 -0.005 0.000 2.502 5 I HA 0.084 4.255 4.170 0.002 0.000 0.276 5 I C 0.412 176.515 176.117 -0.023 0.000 1.057 5 I CA -0.338 60.954 61.300 -0.014 0.000 1.163 5 I CB 0.014 38.002 38.000 -0.021 0.000 1.288 5 I HN 0.752 nan 8.210 nan 0.000 0.479 6 N N 2.996 121.688 118.700 -0.013 0.000 1.347 6 N HA -0.356 4.385 4.740 0.002 0.000 0.148 6 N C 1.104 176.607 175.510 -0.011 0.000 0.780 6 N CA 1.639 54.682 53.050 -0.011 0.000 1.015 6 N CB -0.562 37.917 38.487 -0.013 0.000 1.262 6 N HN 0.707 nan 8.380 nan 0.000 0.496 7 D N 1.391 121.783 120.400 -0.013 0.000 2.340 7 D HA 0.426 5.067 4.640 0.002 0.000 0.220 7 D C 0.485 176.773 176.300 -0.020 0.000 1.039 7 D CA 0.448 54.441 54.000 -0.012 0.000 0.866 7 D CB -0.311 40.484 40.800 -0.008 0.000 0.913 7 D HN 0.339 nan 8.370 nan 0.000 0.523 8 I N 1.119 121.672 120.570 -0.029 0.000 2.353 8 I HA 0.255 4.426 4.170 0.002 0.000 0.293 8 I C -0.178 175.925 176.117 -0.024 0.000 0.992 8 I CA -0.487 60.788 61.300 -0.041 0.000 1.268 8 I CB 2.212 40.166 38.000 -0.076 0.000 1.387 8 I HN -0.091 nan 8.210 nan 0.000 0.478 9 T N 7.510 122.055 114.554 -0.017 0.000 2.743 9 T HA 0.395 4.746 4.350 0.002 0.000 0.292 9 T C -0.439 174.268 174.700 0.012 0.000 0.972 9 T CA -0.322 61.779 62.100 0.001 0.000 0.967 9 T CB 0.847 69.718 68.868 0.004 0.000 0.926 9 T HN 0.223 nan 8.240 nan 0.000 0.459 10 L N 4.067 125.308 121.223 0.031 0.000 2.280 10 L HA 0.805 5.146 4.340 0.002 0.000 0.287 10 L C 0.111 177.021 176.870 0.067 0.000 1.023 10 L CA 0.391 55.270 54.840 0.066 0.000 0.819 10 L CB 0.421 42.543 42.059 0.104 0.000 1.212 10 L HN 0.785 nan 8.230 nan 0.000 0.420 11 G N 2.837 111.680 108.800 0.073 0.000 2.576 11 G HA2 0.128 4.089 3.960 0.002 0.000 0.290 11 G HA3 0.128 4.089 3.960 0.002 0.000 0.290 11 G C -0.316 174.622 174.900 0.063 0.000 1.442 11 G CA -0.682 44.455 45.100 0.061 0.000 0.792 11 G HN 0.370 nan 8.290 nan 0.000 0.491 12 N N -0.185 118.544 118.700 0.049 0.000 2.550 12 N HA -0.050 4.691 4.740 0.002 0.000 0.186 12 N C 0.869 176.398 175.510 0.033 0.000 1.110 12 N CA 0.594 53.668 53.050 0.040 0.000 0.912 12 N CB 0.304 38.807 38.487 0.027 0.000 0.968 12 N HN 0.421 nan 8.380 nan 0.000 0.448 13 N N -0.354 118.366 118.700 0.033 0.000 2.351 13 N HA 0.157 4.899 4.740 0.002 0.000 0.254 13 N C -1.170 174.361 175.510 0.034 0.000 1.241 13 N CA -0.096 52.972 53.050 0.029 0.000 0.883 13 N CB 0.499 38.998 38.487 0.020 0.000 1.202 13 N HN -0.161 nan 8.380 nan 0.000 0.512 14 S N 0.427 116.155 115.700 0.047 0.000 2.621 14 S HA 0.597 5.068 4.470 0.002 0.000 0.302 14 S C -2.645 171.998 174.600 0.072 0.000 1.093 14 S CA -1.134 57.095 58.200 0.048 0.000 1.017 14 S CB 1.785 65.010 63.200 0.041 0.000 1.077 14 S HN 0.062 nan 8.310 nan 0.000 0.517 15 P HA 0.074 nan 4.420 nan 0.000 0.262 15 P C -0.236 177.126 177.300 0.102 0.000 1.182 15 P CA -0.156 62.994 63.100 0.083 0.000 0.761 15 P CB -0.161 31.553 31.700 0.023 0.000 0.795 16 F N 3.178 123.150 119.950 0.037 0.000 2.602 16 F HA 0.232 4.760 4.527 0.002 0.000 0.367 16 F C -0.533 175.310 175.800 0.071 0.000 1.126 16 F CA -0.551 57.489 58.000 0.067 0.000 1.321 16 F CB 0.081 39.125 39.000 0.073 0.000 1.094 16 F HN 0.005 nan 8.300 nan 0.000 0.594 17 V N 6.189 126.103 119.914 -0.000 0.000 2.427 17 V HA 0.279 4.401 4.120 0.002 0.000 0.286 17 V C -0.285 175.815 176.094 0.010 0.000 1.034 17 V CA -0.854 61.347 62.300 -0.166 0.000 0.893 17 V CB 1.245 32.990 31.823 -0.130 0.000 0.982 17 V HN 0.840 nan 8.190 nan 0.000 0.452 18 L N 5.973 127.125 121.223 -0.118 0.000 2.276 18 L HA 0.558 4.899 4.340 0.002 0.000 0.286 18 L C -0.934 175.937 176.870 0.002 0.000 1.061 18 L CA 0.432 55.380 54.840 0.179 0.000 0.807 18 L CB 0.389 42.601 42.059 0.255 0.000 1.177 18 L HN 0.443 nan 8.230 nan 0.000 0.429 19 F N 4.313 124.280 119.950 0.028 0.000 2.388 19 F HA 0.762 5.290 4.527 0.002 0.000 0.358 19 F C 0.833 176.406 175.800 -0.378 0.000 1.122 19 F CA -0.488 57.378 58.000 -0.224 0.000 1.056 19 F CB 1.621 40.489 39.000 -0.220 0.000 1.155 19 F HN 0.581 nan 8.300 nan 0.000 0.461 20 G N 0.434 109.065 108.800 -0.282 0.000 2.732 20 G HA2 0.583 4.544 3.960 0.002 0.000 0.296 20 G HA3 0.583 4.544 3.960 0.002 0.000 0.296 20 G C -0.526 173.883 174.900 -0.818 0.000 1.448 20 G CA -0.084 44.741 45.100 -0.459 0.000 0.911 20 G HN 0.966 nan 8.290 nan 0.000 0.528 21 G N -0.052 108.296 108.800 -0.753 0.000 2.718 21 G HA2 0.541 4.502 3.960 0.002 0.000 0.123 21 G HA3 0.541 4.502 3.960 0.002 0.000 0.123 21 G C -0.596 174.206 174.900 -0.162 0.000 1.042 21 G CA 0.573 45.299 45.100 -0.625 0.000 1.397 21 G HN 1.661 nan 8.290 nan 0.000 0.611 22 I N -1.999 118.443 120.570 -0.214 0.000 3.191 22 I HA 0.663 4.834 4.170 0.002 0.000 0.313 22 I C 1.100 177.197 176.117 -0.033 0.000 1.193 22 I CA -0.957 60.328 61.300 -0.024 0.000 0.968 22 I CB 1.582 39.637 38.000 0.091 0.000 1.262 22 I HN 0.491 nan 8.210 nan 0.000 0.456 23 C N 1.944 121.262 119.300 0.030 0.000 2.541 23 C HA 0.305 4.766 4.460 0.002 0.000 0.282 23 C C 0.856 175.873 174.990 0.046 0.000 1.263 23 C CA 0.915 59.959 59.018 0.043 0.000 1.709 23 C CB 0.082 27.860 27.740 0.063 0.000 2.097 23 C HN 0.645 nan 8.230 nan 0.000 0.480 24 V N 2.648 122.603 119.914 0.069 0.000 2.612 24 V HA 0.420 4.541 4.120 0.002 0.000 0.301 24 V C -0.598 175.567 176.094 0.118 0.000 1.059 24 V CA -0.723 61.620 62.300 0.073 0.000 0.886 24 V CB 1.434 33.287 31.823 0.050 0.000 1.007 24 V HN 0.472 nan 8.190 nan 0.000 0.426 25 L N 5.331 126.618 121.223 0.106 0.000 2.543 25 L HA 0.188 4.529 4.340 0.002 0.000 0.285 25 L C 0.982 177.967 176.870 0.191 0.000 1.236 25 L CA 0.834 55.744 54.840 0.115 0.000 0.871 25 L CB 0.538 42.636 42.059 0.066 0.000 1.121 25 L HN 0.826 nan 8.230 nan 0.000 0.501 26 E N -0.018 120.293 120.200 0.185 0.000 2.940 26 E HA 0.090 4.441 4.350 0.002 0.000 0.203 26 E C -0.445 176.236 176.600 0.135 0.000 0.995 26 E CA 0.162 56.701 56.400 0.232 0.000 1.396 26 E CB 1.055 30.849 29.700 0.156 0.000 1.310 26 E HN 0.735 nan 8.360 nan 0.000 0.613 27 S N -0.338 115.411 115.700 0.082 0.000 2.588 27 S HA 0.253 4.724 4.470 0.002 0.000 0.275 27 S C 0.409 175.031 174.600 0.037 0.000 1.130 27 S CA -0.758 57.473 58.200 0.052 0.000 0.855 27 S CB 1.840 65.058 63.200 0.030 0.000 1.116 27 S HN 0.138 nan 8.310 nan 0.000 0.472 28 L N 0.699 121.936 121.223 0.025 0.000 2.079 28 L HA 0.023 4.364 4.340 0.002 0.000 0.210 28 L C 1.440 178.319 176.870 0.016 0.000 1.081 28 L CA 2.182 57.028 54.840 0.011 0.000 0.752 28 L CB -0.889 41.175 42.059 0.008 0.000 0.896 28 L HN 0.808 nan 8.230 nan 0.000 0.433 29 D N -1.162 119.251 120.400 0.021 0.000 2.183 29 D HA -0.063 4.578 4.640 0.002 0.000 0.205 29 D C 2.326 178.647 176.300 0.035 0.000 0.962 29 D CA 1.367 55.382 54.000 0.024 0.000 0.849 29 D CB 0.106 40.916 40.800 0.017 0.000 0.978 29 D HN 0.564 nan 8.370 nan 0.000 0.488 30 S N -0.399 115.323 115.700 0.037 0.000 2.489 30 S HA -0.055 4.416 4.470 0.002 0.000 0.228 30 S C 1.891 176.534 174.600 0.072 0.000 0.995 30 S CA 0.934 59.163 58.200 0.048 0.000 0.934 30 S CB -0.180 63.045 63.200 0.042 0.000 0.771 30 S HN 0.007 nan 8.310 nan 0.000 0.522 31 T N 2.751 117.342 114.554 0.062 0.000 2.770 31 T HA 0.199 4.550 4.350 0.002 0.000 0.263 31 T C 1.598 176.301 174.700 0.004 0.000 1.039 31 T CA 1.266 63.401 62.100 0.058 0.000 1.142 31 T CB -0.393 68.480 68.868 0.007 0.000 0.868 31 T HN 0.324 nan 8.240 nan 0.000 0.435 32 L N 0.732 121.975 121.223 0.033 0.000 2.291 32 L HA 0.026 4.367 4.340 0.002 0.000 0.214 32 L C 2.767 179.726 176.870 0.148 0.000 1.120 32 L CA 0.900 55.809 54.840 0.115 0.000 0.799 32 L CB -0.375 41.759 42.059 0.126 0.000 0.925 32 L HN 0.274 nan 8.230 nan 0.000 0.446 33 Q N -0.439 119.421 119.800 0.100 0.000 2.083 33 Q HA -0.160 4.181 4.340 0.002 0.000 0.198 33 Q C 2.033 178.101 176.000 0.113 0.000 0.969 33 Q CA 1.850 57.710 55.803 0.096 0.000 0.838 33 Q CB 0.148 28.922 28.738 0.060 0.000 0.900 33 Q HN 0.386 nan 8.270 nan 0.000 0.436 34 T N -0.391 114.246 114.554 0.138 0.000 2.857 34 T HA -0.145 4.206 4.350 0.002 0.000 0.266 34 T C 1.797 176.680 174.700 0.306 0.000 1.048 34 T CA 1.128 63.376 62.100 0.246 0.000 1.139 34 T CB -0.364 68.689 68.868 0.308 0.000 0.874 34 T HN 0.427 nan 8.240 nan 0.000 0.455 35 C N 1.627 120.976 119.300 0.082 0.000 2.467 35 C HA 0.373 4.834 4.460 0.002 0.000 0.279 35 C C 3.044 177.781 174.990 -0.422 0.000 1.347 35 C CA 0.388 59.302 59.018 -0.173 0.000 1.748 35 C CB -1.431 25.866 27.740 -0.738 0.000 1.977 35 C HN 0.569 nan 8.230 nan 0.000 0.501 36 A N -0.599 122.072 122.820 -0.249 0.000 1.969 36 A HA -0.181 4.140 4.320 0.002 0.000 0.218 36 A C 1.930 179.510 177.584 -0.006 0.000 1.169 36 A CA 2.135 54.120 52.037 -0.088 0.000 0.635 36 A CB -1.021 18.128 19.000 0.248 0.000 0.810 36 A HN 0.844 nan 8.150 nan 0.000 0.445 37 H N -1.941 117.094 119.070 -0.058 0.000 2.333 37 H HA -0.100 4.457 4.556 0.002 0.000 0.302 37 H C 1.693 176.919 175.328 -0.172 0.000 1.075 37 H CA 1.947 57.941 56.048 -0.090 0.000 1.348 37 H CB -0.408 29.297 29.762 -0.094 0.000 1.393 37 H HN 0.517 nan 8.280 nan 0.000 0.509 38 Y N -0.645 119.429 120.300 -0.377 0.000 2.200 38 Y HA -0.170 4.381 4.550 0.002 0.000 0.290 38 Y C 2.795 178.265 175.900 -0.716 0.000 1.137 38 Y CA 1.379 59.087 58.100 -0.653 0.000 1.163 38 Y CB -0.317 37.687 38.460 -0.761 0.000 0.988 38 Y HN 0.080 nan 8.280 nan 0.000 0.518 39 V N 0.275 119.962 119.914 -0.378 0.000 2.295 39 V HA -0.275 3.847 4.120 0.002 0.000 0.246 39 V C 2.430 178.428 176.094 -0.160 0.000 1.049 39 V CA 2.203 64.346 62.300 -0.261 0.000 1.024 39 V CB -0.523 31.174 31.823 -0.210 0.000 0.648 39 V HN 0.461 nan 8.190 nan 0.000 0.447 40 E N 0.358 120.481 120.200 -0.129 0.000 2.051 40 E HA -0.199 4.153 4.350 0.002 0.000 0.192 40 E C 2.203 178.736 176.600 -0.111 0.000 0.991 40 E CA 2.011 58.370 56.400 -0.069 0.000 0.799 40 E CB -0.155 29.538 29.700 -0.012 0.000 0.748 40 E HN 0.416 nan 8.360 nan 0.000 0.449 41 V N 1.467 121.255 119.914 -0.210 0.000 2.307 41 V HA -0.241 3.880 4.120 0.002 0.000 0.245 41 V C 2.843 178.846 176.094 -0.152 0.000 1.045 41 V CA 2.354 64.532 62.300 -0.202 0.000 1.024 41 V CB -1.046 30.577 31.823 -0.333 0.000 0.651 41 V HN 0.543 nan 8.190 nan 0.000 0.449 42 T N -1.074 113.363 114.554 -0.195 0.000 2.857 42 T HA -0.239 4.112 4.350 0.002 0.000 0.266 42 T C 1.955 176.606 174.700 -0.083 0.000 1.048 42 T CA 1.450 63.468 62.100 -0.137 0.000 1.139 42 T CB -0.353 68.409 68.868 -0.177 0.000 0.874 42 T HN 0.395 nan 8.240 nan 0.000 0.455 43 R N 2.262 122.719 120.500 -0.073 0.000 2.083 43 R HA -0.123 4.219 4.340 0.002 0.000 0.237 43 R C 2.605 178.887 176.300 -0.030 0.000 1.137 43 R CA 1.952 58.032 56.100 -0.033 0.000 0.951 43 R CB -0.258 30.034 30.300 -0.013 0.000 0.851 43 R HN 0.664 nan 8.270 nan 0.000 0.434 44 K N 0.065 120.443 120.400 -0.037 0.000 2.288 44 K HA -0.077 4.244 4.320 0.002 0.000 0.201 44 K C 1.713 178.298 176.600 -0.025 0.000 1.048 44 K CA 1.148 57.419 56.287 -0.027 0.000 0.956 44 K CB 0.015 32.498 32.500 -0.029 0.000 0.746 44 K HN 0.294 nan 8.250 nan 0.000 0.461 45 L N 0.356 121.561 121.223 -0.030 0.000 2.529 45 L HA 0.195 4.536 4.340 0.002 0.000 0.223 45 L C 0.854 177.714 176.870 -0.018 0.000 1.113 45 L CA 0.469 55.299 54.840 -0.017 0.000 0.861 45 L CB 0.001 42.057 42.059 -0.006 0.000 1.012 45 L HN 0.595 nan 8.230 nan 0.000 0.461 46 G N 1.555 110.336 108.800 -0.031 0.000 2.171 46 G HA2 -0.258 3.703 3.960 0.002 0.000 0.238 46 G HA3 -0.258 3.703 3.960 0.002 0.000 0.238 46 G C -0.088 174.773 174.900 -0.065 0.000 1.039 46 G CA -0.220 44.859 45.100 -0.035 0.000 0.759 46 G HN 0.272 nan 8.290 nan 0.000 0.501 47 I N 0.992 121.505 120.570 -0.095 0.000 2.354 47 I HA 0.344 4.515 4.170 0.002 0.000 0.292 47 I C -1.981 174.039 176.117 -0.162 0.000 0.989 47 I CA -2.605 58.575 61.300 -0.200 0.000 1.188 47 I CB 1.962 39.808 38.000 -0.255 0.000 1.342 47 I HN -0.125 nan 8.210 nan 0.000 0.457 48 P HA 0.100 nan 4.420 nan 0.000 0.271 48 P C -1.514 175.724 177.300 -0.103 0.000 1.218 48 P CA 0.041 63.064 63.100 -0.127 0.000 0.780 48 P CB 0.374 31.984 31.700 -0.149 0.000 0.901 49 Y N 2.338 122.511 120.300 -0.211 0.000 2.470 49 Y HA 0.609 5.161 4.550 0.002 0.000 0.341 49 Y C -1.552 174.211 175.900 -0.230 0.000 1.021 49 Y CA -1.007 56.962 58.100 -0.218 0.000 1.025 49 Y CB 1.330 39.716 38.460 -0.124 0.000 1.266 49 Y HN 0.209 nan 8.280 nan 0.000 0.448 50 I N 7.331 127.239 120.570 -1.102 0.000 2.447 50 I HA 0.246 4.417 4.170 0.002 0.000 0.287 50 I C -1.126 174.356 176.117 -1.059 0.000 1.023 50 I CA -0.853 59.885 61.300 -0.937 0.000 1.083 50 I CB 1.432 38.954 38.000 -0.797 0.000 1.245 50 I HN 0.581 nan 8.210 nan 0.000 0.434 51 F N 7.894 127.312 119.950 -0.887 0.000 2.443 51 F HA 0.346 4.874 4.527 0.002 0.000 0.353 51 F C 0.069 175.762 175.800 -0.178 0.000 1.101 51 F CA 0.115 57.814 58.000 -0.501 0.000 1.226 51 F CB 0.569 39.448 39.000 -0.201 0.000 1.140 51 F HN 0.319 nan 8.300 nan 0.000 0.557 52 K N 5.213 124.923 120.400 -1.149 0.000 2.345 52 K HA 0.802 5.123 4.320 0.002 0.000 0.255 52 K C -1.886 174.240 176.600 -0.790 0.000 0.934 52 K CA -0.599 55.267 56.287 -0.701 0.000 0.801 52 K CB 1.493 33.670 32.500 -0.539 0.000 1.137 52 K HN 0.851 nan 8.250 nan 0.000 0.424 53 A N 2.242 124.961 122.820 -0.168 0.000 2.605 53 A HA 0.509 4.831 4.320 0.002 0.000 0.294 53 A C -1.285 176.441 177.584 0.236 0.000 1.062 53 A CA -0.671 51.372 52.037 0.010 0.000 0.682 53 A CB 1.304 20.314 19.000 0.018 0.000 1.278 53 A HN 0.571 nan 8.150 nan 0.000 0.410 54 S N 0.276 116.040 115.700 0.106 0.000 2.616 54 S HA 0.554 5.025 4.470 0.002 0.000 0.277 54 S C 0.450 175.096 174.600 0.077 0.000 1.234 54 S CA -0.101 58.115 58.200 0.026 0.000 1.028 54 S CB 0.427 63.596 63.200 -0.052 0.000 0.988 54 S HN 1.011 nan 8.310 nan 0.000 0.522 55 F N -0.782 119.291 119.950 0.205 0.000 2.746 55 F HA 0.525 5.054 4.527 0.002 0.000 0.297 55 F C -0.027 175.812 175.800 0.065 0.000 1.113 55 F CA -0.465 57.620 58.000 0.141 0.000 1.367 55 F CB 0.165 39.285 39.000 0.201 0.000 1.111 55 F HN 0.243 nan 8.300 nan 0.000 0.590 56 D N 0.478 120.794 120.400 -0.139 0.000 2.879 56 D HA 0.188 4.829 4.640 0.002 0.000 0.236 56 D C -1.313 174.894 176.300 -0.155 0.000 1.171 56 D CA -0.437 53.511 54.000 -0.087 0.000 0.868 56 D CB 2.591 43.373 40.800 -0.029 0.000 1.598 56 D HN -0.181 nan 8.370 nan 0.000 0.497 57 K N 0.855 121.170 120.400 -0.141 0.000 2.264 57 K HA 0.613 4.934 4.320 0.002 0.000 0.277 57 K C 0.604 177.122 176.600 -0.137 0.000 1.067 57 K CA -0.118 56.099 56.287 -0.116 0.000 0.900 57 K CB 0.829 33.264 32.500 -0.109 0.000 1.124 57 K HN 0.549 nan 8.250 nan 0.000 0.469 58 A N 3.594 126.327 122.820 -0.145 0.000 1.903 58 A HA 0.088 4.409 4.320 0.002 0.000 0.213 58 A C 1.027 178.514 177.584 -0.160 0.000 1.185 58 A CA 0.917 52.843 52.037 -0.185 0.000 0.628 58 A CB -0.264 18.638 19.000 -0.164 0.000 0.830 58 A HN 0.687 nan 8.150 nan 0.000 0.446 59 N N 0.814 119.425 118.700 -0.147 0.000 2.485 59 N HA 0.296 5.037 4.740 0.002 0.000 0.243 59 N C -0.910 174.555 175.510 -0.075 0.000 0.987 59 N CA -0.264 52.707 53.050 -0.131 0.000 0.940 59 N CB 0.335 38.730 38.487 -0.152 0.000 1.122 59 N HN 0.267 nan 8.380 nan 0.000 0.509 60 R N 1.207 121.667 120.500 -0.066 0.000 2.604 60 R HA 0.276 4.617 4.340 0.002 0.000 0.287 60 R C 1.217 177.502 176.300 -0.024 0.000 0.970 60 R CA -0.586 55.492 56.100 -0.037 0.000 0.946 60 R CB 1.209 31.487 30.300 -0.037 0.000 1.127 60 R HN 0.693 nan 8.270 nan 0.000 0.473 61 S N -0.056 115.644 115.700 -0.000 0.000 2.442 61 S HA -0.075 4.396 4.470 0.002 0.000 0.236 61 S C 0.882 175.483 174.600 0.002 0.000 1.007 61 S CA 0.548 58.751 58.200 0.005 0.000 0.965 61 S CB 0.132 63.346 63.200 0.022 0.000 0.773 61 S HN 0.424 nan 8.310 nan 0.000 0.504 62 S N -0.343 115.360 115.700 0.004 0.000 2.588 62 S HA 0.548 5.019 4.470 0.002 0.000 0.275 62 S C 0.489 175.062 174.600 -0.044 0.000 1.130 62 S CA -0.670 57.527 58.200 -0.004 0.000 0.855 62 S CB 1.337 64.567 63.200 0.051 0.000 1.116 62 S HN 0.428 nan 8.310 nan 0.000 0.472 63 I N 0.699 121.188 120.570 -0.133 0.000 3.176 63 I HA 0.167 4.338 4.170 0.002 0.000 0.275 63 I C 0.984 176.961 176.117 -0.232 0.000 1.298 63 I CA 1.216 62.388 61.300 -0.214 0.000 1.445 63 I CB -0.168 37.645 38.000 -0.311 0.000 1.075 63 I HN 0.543 nan 8.210 nan 0.000 0.482 64 H N 0.172 119.251 119.070 0.016 0.000 2.885 64 H HA 0.379 4.936 4.556 0.002 0.000 0.260 64 H C 0.992 176.347 175.328 0.044 0.000 0.985 64 H CA -0.155 55.909 56.048 0.027 0.000 1.210 64 H CB 0.246 30.023 29.762 0.024 0.000 1.466 64 H HN 0.306 nan 8.280 nan 0.000 0.493 65 S N 1.154 116.940 115.700 0.142 0.000 2.569 65 S HA -0.081 4.390 4.470 0.002 0.000 0.274 65 S C -0.038 174.656 174.600 0.156 0.000 1.353 65 S CA -0.258 58.022 58.200 0.133 0.000 1.023 65 S CB 0.539 63.794 63.200 0.090 0.000 0.876 65 S HN 0.282 nan 8.310 nan 0.000 0.540 66 Y N 2.587 122.913 120.300 0.044 0.000 2.903 66 Y HA -0.024 4.527 4.550 0.001 0.000 0.338 66 Y C 1.490 177.412 175.900 0.037 0.000 1.265 66 Y CA 0.260 58.384 58.100 0.041 0.000 1.532 66 Y CB 0.365 38.847 38.460 0.036 0.000 1.293 66 Y HN 0.707 nan 8.280 nan 0.000 0.609 67 R N 2.914 123.075 120.500 -0.565 0.000 2.469 67 R HA 0.539 4.880 4.340 0.002 0.000 0.250 67 R C 0.601 176.557 176.300 -0.574 0.000 0.909 67 R CA 0.240 56.088 56.100 -0.419 0.000 1.050 67 R CB 0.172 30.366 30.300 -0.176 0.000 1.256 67 R HN 1.010 nan 8.270 nan 0.000 0.550 68 G N 0.373 108.450 108.800 -1.205 0.000 2.592 68 G HA2 -0.233 3.728 3.960 0.002 0.000 0.684 68 G HA3 -0.233 3.728 3.960 0.002 0.000 0.684 68 G C -0.047 174.753 174.900 -0.167 0.000 1.291 68 G CA -0.350 44.376 45.100 -0.624 0.000 0.891 68 G HN 0.042 nan 8.290 nan 0.000 0.544 69 V N 1.401 121.356 119.914 0.068 0.000 3.541 69 V HA 0.498 4.620 4.120 0.002 0.000 0.267 69 V C 1.798 177.963 176.094 0.118 0.000 1.213 69 V CA 2.573 64.952 62.300 0.131 0.000 1.149 69 V CB -0.881 31.029 31.823 0.144 0.000 0.822 69 V HN 2.853 nan 8.190 nan 0.000 0.462 70 G N -0.591 108.309 108.800 0.166 0.000 2.829 70 G HA2 -0.266 3.695 3.960 0.002 0.000 0.628 70 G HA3 -0.266 3.695 3.960 0.002 0.000 0.628 70 G C 0.292 175.222 174.900 0.049 0.000 1.412 70 G CA 0.037 45.246 45.100 0.181 0.000 0.864 70 G HN 0.457 nan 8.290 nan 0.000 0.544 71 L N -0.134 120.971 121.223 -0.197 0.000 1.989 71 L HA -0.039 4.302 4.340 0.002 0.000 0.211 71 L C 2.740 179.454 176.870 -0.260 0.000 1.071 71 L CA 2.872 57.336 54.840 -0.627 0.000 0.749 71 L CB -0.281 41.454 42.059 -0.539 0.000 0.890 71 L HN 0.921 nan 8.230 nan 0.000 0.431 72 E N -0.831 119.301 120.200 -0.112 0.000 2.072 72 E HA -0.241 4.110 4.350 0.002 0.000 0.191 72 E C 1.969 178.564 176.600 -0.008 0.000 0.985 72 E CA 1.228 57.601 56.400 -0.046 0.000 0.801 72 E CB 0.112 29.802 29.700 -0.017 0.000 0.750 72 E HN 0.467 nan 8.360 nan 0.000 0.452 73 E N -0.187 120.019 120.200 0.009 0.000 2.076 73 E HA -0.045 4.306 4.350 0.002 0.000 0.190 73 E C 1.979 178.609 176.600 0.051 0.000 0.979 73 E CA 0.910 57.332 56.400 0.036 0.000 0.807 73 E CB -0.719 29.012 29.700 0.051 0.000 0.761 73 E HN 0.406 nan 8.360 nan 0.000 0.454 74 G N 1.590 110.431 108.800 0.068 0.000 2.491 74 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 74 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 74 G C 1.693 176.709 174.900 0.193 0.000 1.180 74 G CA 0.891 46.071 45.100 0.133 0.000 0.774 74 G HN 0.225 nan 8.290 nan 0.000 0.562 75 L N 0.206 121.532 121.223 0.171 0.000 2.131 75 L HA -0.065 4.277 4.340 0.002 0.000 0.210 75 L C 2.997 179.981 176.870 0.190 0.000 1.092 75 L CA 1.065 56.050 54.840 0.241 0.000 0.759 75 L CB -0.292 41.816 42.059 0.082 0.000 0.903 75 L HN 0.216 nan 8.230 nan 0.000 0.435 76 K N 0.377 120.839 120.400 0.104 0.000 2.063 76 K HA -0.159 4.162 4.320 0.002 0.000 0.208 76 K C 2.031 178.675 176.600 0.074 0.000 1.048 76 K CA 1.375 57.706 56.287 0.073 0.000 0.928 76 K CB -0.291 32.235 32.500 0.043 0.000 0.713 76 K HN 0.340 nan 8.250 nan 0.000 0.442 77 I N 0.233 120.832 120.570 0.047 0.000 2.202 77 I HA -0.235 3.936 4.170 0.002 0.000 0.242 77 I C 2.273 178.392 176.117 0.004 0.000 1.091 77 I CA 1.314 62.602 61.300 -0.020 0.000 1.368 77 I CB -0.343 37.595 38.000 -0.104 0.000 1.058 77 I HN -0.002 nan 8.210 nan 0.000 0.410 78 F N 1.366 121.380 119.950 0.107 0.000 2.095 78 F HA -0.244 4.284 4.527 0.002 0.000 0.298 78 F C 2.556 178.400 175.800 0.074 0.000 1.104 78 F CA 1.484 59.554 58.000 0.117 0.000 1.232 78 F CB -0.341 38.744 39.000 0.142 0.000 0.987 78 F HN 0.061 nan 8.300 nan 0.000 0.475 79 E N 0.297 120.646 120.200 0.248 0.000 2.118 79 E HA -0.252 4.099 4.350 0.002 0.000 0.195 79 E C 2.451 179.106 176.600 0.092 0.000 0.992 79 E CA 1.608 58.092 56.400 0.140 0.000 0.804 79 E CB -0.289 29.468 29.700 0.096 0.000 0.741 79 E HN 0.461 nan 8.360 nan 0.000 0.458 80 K N 0.925 121.368 120.400 0.072 0.000 2.057 80 K HA -0.083 4.238 4.320 0.002 0.000 0.206 80 K C 2.156 178.770 176.600 0.023 0.000 1.050 80 K CA 1.403 57.705 56.287 0.024 0.000 0.935 80 K CB -1.145 31.358 32.500 0.005 0.000 0.715 80 K HN 0.002 nan 8.250 nan 0.000 0.439 81 V N 1.662 121.619 119.914 0.071 0.000 2.343 81 V HA -0.279 3.843 4.120 0.002 0.000 0.247 81 V C 2.442 178.644 176.094 0.180 0.000 1.051 81 V CA 2.288 64.667 62.300 0.132 0.000 1.036 81 V CB -0.357 31.481 31.823 0.025 0.000 0.654 81 V HN 0.594 nan 8.190 nan 0.000 0.451 82 K N 0.162 120.645 120.400 0.139 0.000 2.148 82 K HA -0.041 4.280 4.320 0.002 0.000 0.204 82 K C 2.271 178.910 176.600 0.064 0.000 1.050 82 K CA 1.312 57.669 56.287 0.116 0.000 0.942 82 K CB -0.331 32.229 32.500 0.099 0.000 0.724 82 K HN 0.477 nan 8.250 nan 0.000 0.446 83 A N 1.611 124.446 122.820 0.025 0.000 1.854 83 A HA -0.205 4.116 4.320 0.002 0.000 0.214 83 A C 2.118 179.652 177.584 -0.083 0.000 1.192 83 A CA 1.554 53.579 52.037 -0.020 0.000 0.611 83 A CB -0.429 18.556 19.000 -0.025 0.000 0.832 83 A HN 0.367 nan 8.150 nan 0.000 0.442 84 E N -1.443 118.652 120.200 -0.174 0.000 2.077 84 E HA -0.143 4.209 4.350 0.002 0.000 0.193 84 E C 1.365 177.679 176.600 -0.476 0.000 0.989 84 E CA 1.468 57.610 56.400 -0.429 0.000 0.800 84 E CB -0.169 29.082 29.700 -0.749 0.000 0.746 84 E HN 0.655 nan 8.360 nan 0.000 0.452 85 F N -1.293 118.655 119.950 -0.002 0.000 2.717 85 F HA 0.330 4.858 4.527 0.002 0.000 0.297 85 F C 1.372 177.184 175.800 0.020 0.000 1.113 85 F CA 0.189 58.197 58.000 0.012 0.000 1.319 85 F CB 1.188 40.199 39.000 0.020 0.000 1.097 85 F HN 0.169 nan 8.300 nan 0.000 0.595 86 G N 2.623 111.518 108.800 0.157 0.000 2.221 86 G HA2 -0.305 3.656 3.960 0.002 0.000 0.265 86 G HA3 -0.305 3.656 3.960 0.002 0.000 0.265 86 G C 0.130 175.089 174.900 0.098 0.000 1.041 86 G CA 0.534 45.691 45.100 0.095 0.000 0.807 86 G HN 0.506 nan 8.290 nan 0.000 0.502 87 I N -2.987 117.657 120.570 0.124 0.000 2.750 87 I HA 0.836 5.008 4.170 0.002 0.000 0.308 87 I C -2.266 173.867 176.117 0.027 0.000 1.016 87 I CA -3.315 58.023 61.300 0.063 0.000 1.098 87 I CB 1.823 39.860 38.000 0.062 0.000 1.279 87 I HN -0.129 nan 8.210 nan 0.000 0.454 88 P HA 0.274 nan 4.420 nan 0.000 0.274 88 P C -0.737 176.537 177.300 -0.044 0.000 1.237 88 P CA -0.263 62.807 63.100 -0.049 0.000 0.793 88 P CB 1.161 32.803 31.700 -0.096 0.000 0.977 89 V N -0.122 119.788 119.914 -0.006 0.000 3.130 89 V HA 0.745 4.866 4.120 0.002 0.000 0.310 89 V C -0.977 175.083 176.094 -0.057 0.000 1.158 89 V CA -1.051 61.274 62.300 0.041 0.000 1.029 89 V CB 2.201 34.163 31.823 0.232 0.000 1.057 89 V HN 0.540 nan 8.190 nan 0.000 0.436 90 I N 1.589 122.127 120.570 -0.053 0.000 2.619 90 I HA 0.811 4.982 4.170 0.002 0.000 0.292 90 I C -0.782 175.290 176.117 -0.075 0.000 1.100 90 I CA 0.138 61.407 61.300 -0.051 0.000 1.043 90 I CB 2.124 40.178 38.000 0.091 0.000 1.239 90 I HN 1.093 nan 8.210 nan 0.000 0.420 91 T N 4.150 118.643 114.554 -0.102 0.000 2.843 91 T HA 0.408 4.760 4.350 0.002 0.000 0.302 91 T C -1.788 172.889 174.700 -0.038 0.000 1.232 91 T CA -0.611 61.473 62.100 -0.027 0.000 1.009 91 T CB 1.341 70.195 68.868 -0.025 0.000 1.254 91 T HN 0.737 nan 8.240 nan 0.000 0.504 92 D N 1.156 121.513 120.400 -0.071 0.000 2.294 92 D HA 0.551 5.192 4.640 0.002 0.000 0.250 92 D C 0.178 176.359 176.300 -0.199 0.000 1.058 92 D CA -0.578 53.318 54.000 -0.173 0.000 0.950 92 D CB 1.123 41.780 40.800 -0.238 0.000 1.158 92 D HN 0.525 nan 8.370 nan 0.000 0.453 93 V N -2.366 117.385 119.914 -0.272 0.000 2.914 93 V HA 0.551 4.672 4.120 0.002 0.000 0.314 93 V C -0.643 175.203 176.094 -0.413 0.000 1.084 93 V CA -0.664 61.550 62.300 -0.142 0.000 0.963 93 V CB 1.859 33.670 31.823 -0.019 0.000 1.025 93 V HN 0.706 nan 8.190 nan 0.000 0.432 94 H N 0.149 119.203 119.070 -0.027 0.000 3.241 94 H HA 0.491 5.049 4.556 0.002 0.000 0.260 94 H C -0.224 175.059 175.328 -0.076 0.000 1.084 94 H CA 0.084 56.092 56.048 -0.066 0.000 1.203 94 H CB 0.862 30.631 29.762 0.012 0.000 1.524 94 H HN 0.688 nan 8.280 nan 0.000 0.521 95 E N 0.201 120.386 120.200 -0.025 0.000 2.293 95 E HA 0.206 4.557 4.350 0.002 0.000 0.270 95 E C -2.089 174.386 176.600 -0.208 0.000 0.879 95 E CA -2.090 54.215 56.400 -0.159 0.000 0.756 95 E CB 2.299 31.760 29.700 -0.398 0.000 1.208 95 E HN -0.077 nan 8.360 nan 0.000 0.428 96 P HA -0.175 nan 4.420 nan 0.000 0.217 96 P C 1.258 178.540 177.300 -0.028 0.000 1.150 96 P CA 1.408 64.476 63.100 -0.053 0.000 0.832 96 P CB -0.014 31.683 31.700 -0.005 0.000 0.787 97 H N -0.405 118.685 119.070 0.034 0.000 2.421 97 H HA -0.059 4.498 4.556 0.003 0.000 0.298 97 H C 1.443 176.792 175.328 0.034 0.000 1.087 97 H CA 0.983 57.049 56.048 0.030 0.000 1.330 97 H CB -0.803 28.976 29.762 0.028 0.000 1.388 97 H HN 0.219 nan 8.280 nan 0.000 0.526 98 Q N 0.297 119.947 119.800 -0.251 0.000 2.291 98 Q HA -0.050 4.291 4.340 0.002 0.000 0.205 98 Q C 2.527 178.528 176.000 0.002 0.000 0.970 98 Q CA 1.105 56.865 55.803 -0.072 0.000 0.876 98 Q CB 0.029 28.721 28.738 -0.077 0.000 0.935 98 Q HN 0.468 nan 8.270 nan 0.000 0.455 99 C N 0.269 119.565 119.300 -0.007 0.000 2.436 99 C HA -0.151 4.310 4.460 0.002 0.000 0.277 99 C C 2.652 177.652 174.990 0.018 0.000 1.241 99 C CA 1.011 60.034 59.018 0.008 0.000 1.721 99 C CB -0.671 27.071 27.740 0.004 0.000 2.043 99 C HN 0.519 nan 8.230 nan 0.000 0.472 100 Q N 1.135 120.949 119.800 0.024 0.000 2.084 100 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 100 Q C -0.342 175.668 176.000 0.018 0.000 0.978 100 Q CA 2.264 58.080 55.803 0.022 0.000 0.844 100 Q CB -1.264 27.490 28.738 0.026 0.000 0.898 100 Q HN 0.471 nan 8.270 nan 0.000 0.426 101 P HA -0.090 nan 4.420 nan 0.000 0.215 101 P C 1.340 178.640 177.300 -0.001 0.000 1.157 101 P CA 1.013 64.121 63.100 0.013 0.000 0.859 101 P CB -0.086 31.625 31.700 0.018 0.000 0.786 102 V N 1.047 120.959 119.914 -0.003 0.000 2.324 102 V HA -0.258 3.864 4.120 0.002 0.000 0.250 102 V C 2.724 178.806 176.094 -0.020 0.000 1.060 102 V CA 2.411 64.707 62.300 -0.006 0.000 1.042 102 V CB -1.745 30.104 31.823 0.044 0.000 0.650 102 V HN 0.120 nan 8.190 nan 0.000 0.450 103 A N -0.913 121.902 122.820 -0.008 0.000 2.119 103 A HA -0.116 4.205 4.320 0.002 0.000 0.217 103 A C 2.106 179.684 177.584 -0.011 0.000 1.153 103 A CA 1.031 53.060 52.037 -0.012 0.000 0.692 103 A CB -0.289 18.711 19.000 0.000 0.000 0.799 103 A HN 0.536 nan 8.150 nan 0.000 0.458 104 E N -0.263 119.934 120.200 -0.004 0.000 2.204 104 E HA -0.075 4.277 4.350 0.002 0.000 0.194 104 E C 1.814 178.413 176.600 -0.001 0.000 0.989 104 E CA 1.291 57.691 56.400 0.001 0.000 0.824 104 E CB -0.109 29.596 29.700 0.007 0.000 0.756 104 E HN 0.471 nan 8.360 nan 0.000 0.477 105 V N -0.118 119.790 119.914 -0.010 0.000 2.908 105 V HA 0.024 4.145 4.120 0.002 0.000 0.240 105 V C 1.021 177.087 176.094 -0.047 0.000 1.117 105 V CA 0.380 62.677 62.300 -0.005 0.000 1.133 105 V CB 0.513 32.350 31.823 0.023 0.000 0.857 105 V HN 0.101 nan 8.190 nan 0.000 0.478 106 C N 1.789 121.026 119.300 -0.106 0.000 2.307 106 C HA 0.309 4.771 4.460 0.002 0.000 0.340 106 C C 1.461 176.390 174.990 -0.100 0.000 1.275 106 C CA -0.703 58.204 59.018 -0.185 0.000 1.811 106 C CB 0.247 27.796 27.740 -0.320 0.000 2.372 106 C HN 0.576 nan 8.230 nan 0.000 0.531 107 D N 1.207 121.561 120.400 -0.077 0.000 2.097 107 D HA -0.054 4.587 4.640 0.002 0.000 0.195 107 D C 0.364 176.645 176.300 -0.032 0.000 0.989 107 D CA 1.322 55.298 54.000 -0.040 0.000 0.827 107 D CB 0.088 40.870 40.800 -0.029 0.000 0.966 107 D HN 0.388 nan 8.370 nan 0.000 0.456 108 V N 1.734 121.628 119.914 -0.033 0.000 2.459 108 V HA 0.367 4.488 4.120 0.002 0.000 0.295 108 V C 0.002 176.071 176.094 -0.041 0.000 1.029 108 V CA -0.986 61.306 62.300 -0.013 0.000 0.874 108 V CB 1.657 33.514 31.823 0.057 0.000 0.985 108 V HN 0.090 nan 8.190 nan 0.000 0.438 109 I N 1.782 122.324 120.570 -0.046 0.000 2.493 109 I HA 0.757 4.928 4.170 0.002 0.000 0.298 109 I C -0.576 175.498 176.117 -0.072 0.000 0.998 109 I CA -0.665 60.603 61.300 -0.053 0.000 1.137 109 I CB 1.787 39.765 38.000 -0.036 0.000 1.310 109 I HN 0.691 nan 8.210 nan 0.000 0.445 110 Q N 4.308 124.057 119.800 -0.086 0.000 2.333 110 Q HA 0.462 4.803 4.340 0.002 0.000 0.267 110 Q C -1.616 174.286 176.000 -0.162 0.000 1.012 110 Q CA -0.973 54.758 55.803 -0.120 0.000 0.824 110 Q CB 2.311 30.994 28.738 -0.092 0.000 1.290 110 Q HN 0.799 nan 8.270 nan 0.000 0.449 111 L N 7.041 128.168 121.223 -0.160 0.000 2.283 111 L HA 0.458 4.799 4.340 0.002 0.000 0.287 111 L C -2.442 174.289 176.870 -0.233 0.000 1.073 111 L CA -1.678 53.059 54.840 -0.173 0.000 0.822 111 L CB 0.714 42.734 42.059 -0.065 0.000 1.186 111 L HN 0.554 nan 8.230 nan 0.000 0.436 112 P HA 0.069 nan 4.420 nan 0.000 0.267 112 P C 0.143 177.293 177.300 -0.249 0.000 1.200 112 P CA 0.172 63.090 63.100 -0.302 0.000 0.772 112 P CB 0.788 32.188 31.700 -0.500 0.000 0.855 113 A N 3.578 126.327 122.820 -0.119 0.000 1.892 113 A HA -0.227 4.094 4.320 0.002 0.000 0.218 113 A C 1.798 179.400 177.584 0.029 0.000 1.188 113 A CA 2.055 54.041 52.037 -0.086 0.000 0.631 113 A CB -1.835 17.112 19.000 -0.088 0.000 0.822 113 A HN 0.730 nan 8.150 nan 0.000 0.447 114 F N -1.406 118.561 119.950 0.028 0.000 2.451 114 F HA 0.162 4.690 4.527 0.002 0.000 0.299 114 F C 1.251 177.109 175.800 0.097 0.000 1.101 114 F CA 0.785 58.853 58.000 0.114 0.000 1.436 114 F CB -0.252 38.809 39.000 0.101 0.000 1.074 114 F HN 0.062 nan 8.300 nan 0.000 0.553 115 L N 0.374 121.381 121.223 -0.360 0.000 2.693 115 L HA 0.396 4.738 4.340 0.002 0.000 0.235 115 L C 2.369 179.144 176.870 -0.159 0.000 1.127 115 L CA 0.298 54.933 54.840 -0.342 0.000 0.914 115 L CB -0.188 41.522 42.059 -0.583 0.000 1.193 115 L HN 0.270 nan 8.230 nan 0.000 0.502 116 A N 0.313 123.076 122.820 -0.095 0.000 2.070 116 A HA -0.105 4.216 4.320 0.002 0.000 0.220 116 A C 2.158 179.721 177.584 -0.034 0.000 1.159 116 A CA 1.176 53.172 52.037 -0.069 0.000 0.656 116 A CB -0.231 18.715 19.000 -0.090 0.000 0.800 116 A HN 0.356 nan 8.150 nan 0.000 0.453 117 R N -0.573 119.926 120.500 -0.003 0.000 2.393 117 R HA 0.106 4.448 4.340 0.002 0.000 0.244 117 R C -0.453 175.835 176.300 -0.020 0.000 0.920 117 R CA -0.119 55.984 56.100 0.006 0.000 1.076 117 R CB 0.322 30.660 30.300 0.064 0.000 1.119 117 R HN 0.361 nan 8.270 nan 0.000 0.524 118 Q N 0.870 120.643 119.800 -0.045 0.000 2.389 118 Q HA 0.093 4.435 4.340 0.002 0.000 0.244 118 Q C 0.692 176.640 176.000 -0.088 0.000 1.056 118 Q CA 0.307 56.077 55.803 -0.055 0.000 0.908 118 Q CB 1.363 30.063 28.738 -0.063 0.000 1.273 118 Q HN 0.067 nan 8.270 nan 0.000 0.471 119 T N 1.082 115.587 114.554 -0.080 0.000 2.788 119 T HA -0.128 4.223 4.350 0.002 0.000 0.268 119 T C 0.890 175.519 174.700 -0.118 0.000 1.044 119 T CA 1.168 63.201 62.100 -0.111 0.000 1.139 119 T CB 0.158 68.977 68.868 -0.082 0.000 0.867 119 T HN 0.419 nan 8.240 nan 0.000 0.454 120 D N 0.985 121.337 120.400 -0.080 0.000 2.116 120 D HA -0.066 4.575 4.640 0.002 0.000 0.193 120 D C 1.958 178.209 176.300 -0.083 0.000 0.998 120 D CA 0.730 54.691 54.000 -0.065 0.000 0.836 120 D CB -0.410 40.369 40.800 -0.035 0.000 0.951 120 D HN 0.192 nan 8.370 nan 0.000 0.449 121 L N 0.257 121.424 121.223 -0.093 0.000 2.109 121 L HA -0.050 4.291 4.340 0.002 0.000 0.207 121 L C 2.166 178.963 176.870 -0.122 0.000 1.086 121 L CA 1.022 55.805 54.840 -0.094 0.000 0.760 121 L CB -0.383 41.614 42.059 -0.102 0.000 0.910 121 L HN -0.130 nan 8.230 nan 0.000 0.437 122 V N -1.039 118.749 119.914 -0.209 0.000 2.287 122 V HA -0.308 3.813 4.120 0.002 0.000 0.248 122 V C 2.517 178.346 176.094 -0.440 0.000 1.053 122 V CA 1.871 63.889 62.300 -0.470 0.000 1.027 122 V CB -0.586 30.868 31.823 -0.614 0.000 0.646 122 V HN 0.322 nan 8.190 nan 0.000 0.447 123 V N 0.015 119.767 119.914 -0.270 0.000 2.358 123 V HA -0.222 3.899 4.120 0.002 0.000 0.246 123 V C 2.614 178.654 176.094 -0.090 0.000 1.047 123 V CA 1.984 64.178 62.300 -0.177 0.000 1.035 123 V CB -0.943 30.809 31.823 -0.117 0.000 0.658 123 V HN 0.569 nan 8.190 nan 0.000 0.452 124 A N -0.849 121.931 122.820 -0.067 0.000 1.968 124 A HA -0.135 4.186 4.320 0.002 0.000 0.217 124 A C 2.216 179.805 177.584 0.008 0.000 1.169 124 A CA 1.697 53.721 52.037 -0.022 0.000 0.638 124 A CB -0.371 18.617 19.000 -0.021 0.000 0.812 124 A HN 0.487 nan 8.150 nan 0.000 0.446 125 M N -0.545 119.070 119.600 0.025 0.000 2.099 125 M HA -0.096 4.385 4.480 0.002 0.000 0.262 125 M C 2.579 178.971 176.300 0.154 0.000 1.067 125 M CA 1.366 56.728 55.300 0.103 0.000 1.124 125 M CB -0.476 32.245 32.600 0.201 0.000 1.353 125 M HN 0.450 nan 8.290 nan 0.000 0.410 126 A N 0.781 123.705 122.820 0.173 0.000 1.908 126 A HA -0.198 4.123 4.320 0.002 0.000 0.218 126 A C 2.082 179.730 177.584 0.106 0.000 1.181 126 A CA 1.864 54.027 52.037 0.210 0.000 0.627 126 A CB -0.601 18.465 19.000 0.110 0.000 0.818 126 A HN 0.438 nan 8.150 nan 0.000 0.445 127 K N -0.506 119.927 120.400 0.055 0.000 2.362 127 K HA -0.082 4.239 4.320 0.002 0.000 0.200 127 K C 2.031 178.653 176.600 0.037 0.000 1.046 127 K CA 1.446 57.755 56.287 0.036 0.000 0.952 127 K CB -0.248 32.263 32.500 0.018 0.000 0.753 127 K HN 0.775 nan 8.250 nan 0.000 0.466 128 T N -2.741 111.839 114.554 0.042 0.000 2.915 128 T HA -0.020 4.332 4.350 0.002 0.000 0.269 128 T C 1.681 176.400 174.700 0.031 0.000 1.071 128 T CA 0.955 63.074 62.100 0.032 0.000 1.132 128 T CB -0.289 68.596 68.868 0.028 0.000 0.878 128 T HN 0.336 nan 8.240 nan 0.000 0.479 129 G N 1.314 110.140 108.800 0.043 0.000 2.189 129 G HA2 -0.292 3.669 3.960 0.002 0.000 0.267 129 G HA3 -0.292 3.669 3.960 0.002 0.000 0.267 129 G C 0.038 174.953 174.900 0.025 0.000 0.975 129 G CA 0.166 45.289 45.100 0.038 0.000 0.644 129 G HN 0.690 nan 8.290 nan 0.000 0.537 130 N N -0.500 118.211 118.700 0.019 0.000 2.399 130 N HA 0.427 5.168 4.740 0.002 0.000 0.250 130 N C 0.733 176.236 175.510 -0.011 0.000 1.272 130 N CA -0.042 53.009 53.050 0.002 0.000 0.928 130 N CB 0.794 39.278 38.487 -0.004 0.000 1.158 130 N HN 0.163 nan 8.380 nan 0.000 0.463 131 V N 1.248 121.151 119.914 -0.018 0.000 2.673 131 V HA 0.078 4.199 4.120 0.002 0.000 0.303 131 V C 0.111 176.165 176.094 -0.067 0.000 1.046 131 V CA 0.011 62.290 62.300 -0.035 0.000 1.126 131 V CB 0.458 32.277 31.823 -0.008 0.000 0.934 131 V HN 0.263 nan 8.190 nan 0.000 0.487 132 V N 4.158 123.989 119.914 -0.138 0.000 2.540 132 V HA 0.415 4.536 4.120 0.002 0.000 0.302 132 V C -0.170 175.782 176.094 -0.236 0.000 1.035 132 V CA -0.818 61.352 62.300 -0.216 0.000 0.873 132 V CB 2.009 33.578 31.823 -0.423 0.000 0.992 132 V HN 0.917 nan 8.190 nan 0.000 0.428 133 N N 3.988 122.569 118.700 -0.198 0.000 2.444 133 N HA 0.477 5.219 4.740 0.002 0.000 0.262 133 N C -0.877 174.486 175.510 -0.244 0.000 0.974 133 N CA -0.366 52.552 53.050 -0.219 0.000 0.933 133 N CB 0.966 39.338 38.487 -0.191 0.000 1.137 133 N HN 0.621 nan 8.380 nan 0.000 0.498 134 I N 3.470 123.883 120.570 -0.262 0.000 2.291 134 I HA 0.165 4.337 4.170 0.002 0.000 0.292 134 I C 0.246 176.226 176.117 -0.229 0.000 1.064 134 I CA -0.768 60.397 61.300 -0.226 0.000 1.269 134 I CB 0.525 38.397 38.000 -0.213 0.000 1.418 134 I HN 0.161 nan 8.210 nan 0.000 0.485 135 K N 6.540 126.797 120.400 -0.239 0.000 2.363 135 K HA 0.070 4.392 4.320 0.002 0.000 0.289 135 K C 0.028 176.492 176.600 -0.226 0.000 1.063 135 K CA -0.122 56.007 56.287 -0.263 0.000 0.967 135 K CB 0.474 32.813 32.500 -0.269 0.000 0.987 135 K HN 0.444 nan 8.250 nan 0.000 0.473 136 K N 5.147 125.416 120.400 -0.219 0.000 2.383 136 K HA 0.105 4.426 4.320 0.002 0.000 0.286 136 K C -2.304 174.141 176.600 -0.260 0.000 1.051 136 K CA -1.320 54.836 56.287 -0.218 0.000 0.974 136 K CB 0.401 32.787 32.500 -0.190 0.000 0.968 136 K HN 0.147 nan 8.250 nan 0.000 0.475 137 P HA -0.065 nan 4.420 nan 0.000 0.269 137 P C -0.292 176.756 177.300 -0.419 0.000 1.215 137 P CA -0.079 62.711 63.100 -0.516 0.000 0.780 137 P CB 0.763 31.766 31.700 -1.162 0.000 0.898 138 Q N 1.686 121.358 119.800 -0.213 0.000 2.291 138 Q HA -0.135 4.206 4.340 0.002 0.000 0.205 138 Q C 0.935 176.945 176.000 0.015 0.000 0.970 138 Q CA 1.594 57.387 55.803 -0.016 0.000 0.876 138 Q CB -0.775 28.056 28.738 0.156 0.000 0.935 138 Q HN 0.549 nan 8.270 nan 0.000 0.455 139 F N -0.916 119.054 119.950 0.035 0.000 2.765 139 F HA 0.399 4.927 4.527 0.002 0.000 0.302 139 F C 0.118 175.925 175.800 0.011 0.000 1.111 139 F CA -1.004 57.014 58.000 0.029 0.000 1.359 139 F CB 0.125 39.146 39.000 0.036 0.000 1.097 139 F HN -0.034 nan 8.300 nan 0.000 0.577 140 L N 1.998 123.026 121.223 -0.325 0.000 2.307 140 L HA 0.510 4.851 4.340 0.002 0.000 0.284 140 L C 0.370 177.166 176.870 -0.124 0.000 1.023 140 L CA -0.821 53.897 54.840 -0.205 0.000 0.810 140 L CB 1.314 43.180 42.059 -0.321 0.000 1.231 140 L HN 0.234 nan 8.230 nan 0.000 0.423 141 S N 5.153 120.814 115.700 -0.065 0.000 2.585 141 S HA 0.385 4.856 4.470 0.002 0.000 0.273 141 S C -1.692 172.855 174.600 -0.088 0.000 1.339 141 S CA -0.772 57.389 58.200 -0.066 0.000 1.028 141 S CB 0.680 63.859 63.200 -0.035 0.000 0.906 141 S HN 0.660 nan 8.310 nan 0.000 0.528 142 P HA -0.112 nan 4.420 nan 0.000 0.221 142 P C 1.392 178.645 177.300 -0.079 0.000 1.145 142 P CA 1.424 64.456 63.100 -0.114 0.000 0.795 142 P CB -0.367 31.253 31.700 -0.134 0.000 0.775 143 S N -1.368 114.296 115.700 -0.060 0.000 2.522 143 S HA -0.043 4.428 4.470 0.002 0.000 0.227 143 S C 1.738 176.317 174.600 -0.035 0.000 0.986 143 S CA 0.395 58.571 58.200 -0.041 0.000 0.929 143 S CB -0.670 62.512 63.200 -0.030 0.000 0.769 143 S HN 0.123 nan 8.310 nan 0.000 0.529 144 Q N -0.033 119.741 119.800 -0.043 0.000 2.356 144 Q HA 0.302 4.643 4.340 0.002 0.000 0.205 144 Q C 1.497 177.471 176.000 -0.043 0.000 0.901 144 Q CA 0.075 55.857 55.803 -0.034 0.000 0.938 144 Q CB -0.126 28.594 28.738 -0.030 0.000 1.081 144 Q HN 0.508 nan 8.270 nan 0.000 0.517 145 M N 1.001 120.567 119.600 -0.057 0.000 2.296 145 M HA -0.143 4.338 4.480 0.002 0.000 0.265 145 M C 1.957 178.230 176.300 -0.045 0.000 1.064 145 M CA 1.398 56.660 55.300 -0.063 0.000 1.109 145 M CB -0.640 31.912 32.600 -0.079 0.000 1.396 145 M HN 0.191 nan 8.290 nan 0.000 0.430 146 K N -0.431 119.949 120.400 -0.033 0.000 2.280 146 K HA -0.116 4.205 4.320 0.002 0.000 0.202 146 K C 1.347 177.940 176.600 -0.012 0.000 1.047 146 K CA 1.366 57.641 56.287 -0.020 0.000 0.942 146 K CB -0.314 32.182 32.500 -0.006 0.000 0.739 146 K HN 0.227 nan 8.250 nan 0.000 0.457 147 N N 1.035 119.727 118.700 -0.013 0.000 2.300 147 N HA 0.017 4.758 4.740 0.002 0.000 0.179 147 N C 1.783 177.288 175.510 -0.007 0.000 1.016 147 N CA 1.039 54.085 53.050 -0.007 0.000 0.876 147 N CB -0.060 38.423 38.487 -0.008 0.000 0.979 147 N HN 0.281 nan 8.380 nan 0.000 0.432 148 I N 0.344 120.913 120.570 -0.002 0.000 2.286 148 I HA -0.162 4.009 4.170 0.002 0.000 0.245 148 I C 2.055 178.230 176.117 0.096 0.000 1.104 148 I CA 0.608 61.933 61.300 0.041 0.000 1.397 148 I CB -0.315 37.717 38.000 0.054 0.000 1.072 148 I HN -0.138 nan 8.210 nan 0.000 0.417 149 V N 0.935 120.849 119.914 0.000 0.000 2.324 149 V HA -0.297 3.825 4.120 0.002 0.000 0.250 149 V C 2.650 178.635 176.094 -0.182 0.000 1.060 149 V CA 2.070 64.287 62.300 -0.137 0.000 1.042 149 V CB -0.693 31.015 31.823 -0.191 0.000 0.650 149 V HN 0.491 nan 8.190 nan 0.000 0.450 150 E N 0.606 120.780 120.200 -0.042 0.000 2.110 150 E HA -0.231 4.121 4.350 0.002 0.000 0.193 150 E C 2.235 178.858 176.600 0.039 0.000 0.988 150 E CA 1.513 57.938 56.400 0.040 0.000 0.804 150 E CB -0.074 29.653 29.700 0.044 0.000 0.745 150 E HN 0.618 nan 8.360 nan 0.000 0.458 151 K N -0.683 119.712 120.400 -0.009 0.000 2.025 151 K HA -0.103 4.219 4.320 0.002 0.000 0.207 151 K C 2.269 178.805 176.600 -0.108 0.000 1.049 151 K CA 1.383 57.623 56.287 -0.079 0.000 0.933 151 K CB -0.310 32.095 32.500 -0.159 0.000 0.714 151 K HN 0.083 nan 8.250 nan 0.000 0.438 152 F N 0.715 120.618 119.950 -0.079 0.000 2.134 152 F HA -0.198 4.330 4.527 0.002 0.000 0.299 152 F C 2.268 178.075 175.800 0.010 0.000 1.097 152 F CA 1.534 59.493 58.000 -0.068 0.000 1.264 152 F CB -0.361 38.562 39.000 -0.128 0.000 1.001 152 F HN 0.207 nan 8.300 nan 0.000 0.479 153 H N -1.142 118.025 119.070 0.162 0.000 2.321 153 H HA -0.201 4.356 4.556 0.002 0.000 0.300 153 H C 2.196 177.551 175.328 0.046 0.000 1.087 153 H CA 1.308 57.407 56.048 0.086 0.000 1.319 153 H CB -0.139 29.658 29.762 0.058 0.000 1.379 153 H HN 0.271 nan 8.280 nan 0.000 0.501 154 E N 0.656 120.954 120.200 0.164 0.000 2.204 154 E HA -0.133 4.218 4.350 0.002 0.000 0.195 154 E C 1.730 178.354 176.600 0.040 0.000 0.990 154 E CA 0.758 57.201 56.400 0.072 0.000 0.821 154 E CB 0.040 29.760 29.700 0.034 0.000 0.750 154 E HN 0.468 nan 8.360 nan 0.000 0.477 155 A N -0.377 122.462 122.820 0.032 0.000 2.307 155 A HA 0.357 4.678 4.320 0.002 0.000 0.218 155 A C 1.415 179.029 177.584 0.049 0.000 1.228 155 A CA 0.641 52.681 52.037 0.005 0.000 0.857 155 A CB -0.020 18.936 19.000 -0.073 0.000 0.897 155 A HN 0.413 nan 8.150 nan 0.000 0.495 156 G N -0.713 108.139 108.800 0.088 0.000 2.134 156 G HA2 -0.200 3.762 3.960 0.002 0.000 0.209 156 G HA3 -0.200 3.762 3.960 0.002 0.000 0.209 156 G C -0.266 174.701 174.900 0.112 0.000 0.993 156 G CA 0.115 45.265 45.100 0.083 0.000 0.669 156 G HN 0.591 nan 8.290 nan 0.000 0.519 157 N N 0.010 118.816 118.700 0.177 0.000 2.480 157 N HA 0.552 5.293 4.740 0.002 0.000 0.289 157 N C 0.786 176.433 175.510 0.228 0.000 1.073 157 N CA 0.329 53.485 53.050 0.177 0.000 0.885 157 N CB 1.274 39.878 38.487 0.194 0.000 1.421 157 N HN 0.365 nan 8.380 nan 0.000 0.503 158 G N 2.026 110.945 108.800 0.198 0.000 3.453 158 G HA2 0.087 4.049 3.960 0.002 0.000 0.263 158 G HA3 0.087 4.049 3.960 0.002 0.000 0.263 158 G C 0.152 175.113 174.900 0.101 0.000 1.060 158 G CA -0.153 45.106 45.100 0.266 0.000 0.793 158 G HN 0.394 nan 8.290 nan 0.000 0.532 159 K N 1.394 121.808 120.400 0.023 0.000 2.363 159 K HA 0.423 4.744 4.320 0.002 0.000 0.240 159 K C -0.643 175.902 176.600 -0.092 0.000 1.169 159 K CA -0.041 56.236 56.287 -0.017 0.000 1.131 159 K CB 0.362 32.856 32.500 -0.009 0.000 1.771 159 K HN 0.177 nan 8.250 nan 0.000 0.380 160 L N 2.589 123.743 121.223 -0.115 0.000 2.346 160 L HA 0.589 4.930 4.340 0.002 0.000 0.276 160 L C -0.327 176.453 176.870 -0.151 0.000 1.006 160 L CA -1.044 53.661 54.840 -0.226 0.000 0.817 160 L CB 1.639 43.503 42.059 -0.324 0.000 1.272 160 L HN 0.203 nan 8.230 nan 0.000 0.421 161 I N 3.449 123.915 120.570 -0.173 0.000 2.474 161 I HA 0.431 4.602 4.170 0.002 0.000 0.294 161 I C -0.627 175.390 176.117 -0.168 0.000 1.005 161 I CA -0.556 60.666 61.300 -0.129 0.000 1.113 161 I CB 1.974 39.903 38.000 -0.118 0.000 1.289 161 I HN 0.350 nan 8.210 nan 0.000 0.436 162 L N 5.620 126.769 121.223 -0.124 0.000 2.296 162 L HA 0.502 4.844 4.340 0.002 0.000 0.286 162 L C -0.621 176.183 176.870 -0.110 0.000 1.023 162 L CA -0.508 54.257 54.840 -0.125 0.000 0.812 162 L CB 1.692 43.699 42.059 -0.087 0.000 1.223 162 L HN 0.627 nan 8.230 nan 0.000 0.421 163 C N 3.301 122.506 119.300 -0.159 0.000 2.321 163 C HA 0.388 4.849 4.460 0.002 0.000 0.323 163 C C 0.250 175.163 174.990 -0.128 0.000 1.191 163 C CA -0.609 58.302 59.018 -0.178 0.000 1.455 163 C CB 0.485 28.003 27.740 -0.371 0.000 2.083 163 C HN 0.867 nan 8.230 nan 0.000 0.442 164 E N 3.410 123.616 120.200 0.011 0.000 2.414 164 E HA 0.210 4.561 4.350 0.002 0.000 0.263 164 E C 0.572 177.253 176.600 0.136 0.000 1.000 164 E CA 0.741 57.163 56.400 0.037 0.000 0.914 164 E CB 0.408 30.141 29.700 0.054 0.000 0.948 164 E HN 0.730 nan 8.360 nan 0.000 0.444 165 R N 2.373 122.913 120.500 0.067 0.000 2.544 165 R HA 0.297 4.638 4.340 0.002 0.000 0.426 165 R C -0.348 176.087 176.300 0.226 0.000 0.943 165 R CA 0.274 56.455 56.100 0.136 0.000 1.162 165 R CB 0.725 30.987 30.300 -0.063 0.000 1.588 165 R HN 0.831 nan 8.270 nan 0.000 0.563 166 G N 0.269 109.151 108.800 0.136 0.000 2.712 166 G HA2 -0.189 3.773 3.960 0.002 0.000 0.683 166 G HA3 -0.189 3.773 3.960 0.002 0.000 0.683 166 G C -0.794 174.133 174.900 0.045 0.000 1.320 166 G CA -0.649 44.510 45.100 0.099 0.000 0.847 166 G HN 0.091 nan 8.290 nan 0.000 0.553 167 S N -0.993 114.728 115.700 0.035 0.000 2.548 167 S HA 0.722 5.194 4.470 0.002 0.000 0.286 167 S C 0.278 174.947 174.600 0.115 0.000 1.098 167 S CA 0.223 58.449 58.200 0.043 0.000 0.930 167 S CB 1.825 65.022 63.200 -0.006 0.000 1.070 167 S HN 1.693 nan 8.310 nan 0.000 0.480 168 S N 1.661 117.448 115.700 0.145 0.000 2.544 168 S HA 0.268 4.739 4.470 0.002 0.000 0.290 168 S C -0.955 173.786 174.600 0.234 0.000 1.276 168 S CA 0.080 58.388 58.200 0.179 0.000 1.075 168 S CB -0.407 62.896 63.200 0.172 0.000 0.849 168 S HN 0.495 nan 8.310 nan 0.000 0.494 169 F N 6.210 126.176 119.950 0.027 0.000 2.691 169 F HA 0.548 5.076 4.527 0.002 0.000 0.371 169 F C 0.625 176.415 175.800 -0.017 0.000 1.159 169 F CA 0.322 58.322 58.000 0.001 0.000 1.174 169 F CB 0.289 39.293 39.000 0.006 0.000 1.419 169 F HN 0.992 nan 8.300 nan 0.000 0.514 170 G N 3.079 111.684 108.800 -0.325 0.000 2.575 170 G HA2 -0.317 3.645 3.960 0.002 0.000 0.267 170 G HA3 -0.317 3.645 3.960 0.002 0.000 0.267 170 G C -1.057 173.727 174.900 -0.193 0.000 1.264 170 G CA -0.197 44.673 45.100 -0.382 0.000 0.935 170 G HN 0.493 nan 8.290 nan 0.000 0.568 171 Y N 2.070 122.328 120.300 -0.069 0.000 2.316 171 Y HA 0.416 4.967 4.550 0.002 0.000 0.331 171 Y C 1.379 177.276 175.900 -0.006 0.000 1.083 171 Y CA 0.022 58.106 58.100 -0.027 0.000 1.206 171 Y CB 0.873 39.315 38.460 -0.029 0.000 1.195 171 Y HN 0.626 nan 8.280 nan 0.000 0.497 172 D N 0.244 120.761 120.400 0.195 0.000 3.077 172 D HA -0.259 4.382 4.640 0.002 0.000 0.217 172 D C -0.455 175.904 176.300 0.099 0.000 1.162 172 D CA 0.950 55.019 54.000 0.114 0.000 0.943 172 D CB -0.976 39.874 40.800 0.084 0.000 1.122 172 D HN 0.518 nan 8.370 nan 0.000 0.413 173 N N -0.358 118.413 118.700 0.119 0.000 2.312 173 N HA 0.726 5.467 4.740 0.002 0.000 0.296 173 N C -0.972 174.645 175.510 0.179 0.000 1.193 173 N CA -0.491 52.643 53.050 0.140 0.000 0.773 173 N CB 1.498 40.091 38.487 0.176 0.000 1.435 173 N HN -0.003 nan 8.380 nan 0.000 0.484 174 L N 0.614 121.932 121.223 0.158 0.000 2.354 174 L HA 0.696 5.037 4.340 0.002 0.000 0.264 174 L C -0.779 176.143 176.870 0.087 0.000 1.008 174 L CA -1.155 53.768 54.840 0.138 0.000 0.819 174 L CB 2.188 44.292 42.059 0.075 0.000 1.339 174 L HN 0.192 nan 8.230 nan 0.000 0.420 175 V N 2.301 122.215 119.914 -0.001 0.000 2.789 175 V HA 0.529 4.651 4.120 0.002 0.000 0.311 175 V C -0.803 175.234 176.094 -0.096 0.000 1.073 175 V CA -0.508 61.696 62.300 -0.161 0.000 0.921 175 V CB 2.601 34.089 31.823 -0.558 0.000 1.009 175 V HN 0.403 nan 8.190 nan 0.000 0.426 176 V N 4.999 124.874 119.914 -0.065 0.000 2.364 176 V HA 0.375 4.496 4.120 0.002 0.000 0.272 176 V C -0.178 175.827 176.094 -0.149 0.000 1.036 176 V CA -0.515 61.741 62.300 -0.073 0.000 0.880 176 V CB 1.412 33.264 31.823 0.048 0.000 0.991 176 V HN 0.911 nan 8.190 nan 0.000 0.460 177 D N 5.285 125.554 120.400 -0.218 0.000 2.365 177 D HA 0.220 4.861 4.640 0.002 0.000 0.237 177 D C 0.961 177.100 176.300 -0.269 0.000 1.190 177 D CA -0.354 53.520 54.000 -0.211 0.000 0.867 177 D CB 1.208 41.892 40.800 -0.194 0.000 1.050 177 D HN 0.334 nan 8.370 nan 0.000 0.491 178 M N 3.344 122.868 119.600 -0.126 0.000 2.460 178 M HA -0.061 4.420 4.480 0.002 0.000 0.263 178 M C 1.608 177.932 176.300 0.039 0.000 1.071 178 M CA 0.658 55.969 55.300 0.019 0.000 1.096 178 M CB -0.260 32.377 32.600 0.061 0.000 1.408 178 M HN 0.527 nan 8.290 nan 0.000 0.463 179 L N -0.888 120.301 121.223 -0.056 0.000 2.395 179 L HA -0.022 4.319 4.340 0.002 0.000 0.218 179 L C 2.494 179.308 176.870 -0.092 0.000 1.130 179 L CA 0.580 55.393 54.840 -0.045 0.000 0.826 179 L CB -0.982 41.047 42.059 -0.050 0.000 0.941 179 L HN 0.332 nan 8.230 nan 0.000 0.451 180 G N 0.021 108.684 108.800 -0.228 0.000 2.422 180 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 180 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 180 G C 1.360 176.103 174.900 -0.263 0.000 1.140 180 G CA 0.322 45.248 45.100 -0.291 0.000 0.775 180 G HN 0.229 nan 8.290 nan 0.000 0.545 181 F N 1.414 121.289 119.950 -0.124 0.000 2.095 181 F HA -0.031 4.497 4.527 0.002 0.000 0.298 181 F C 2.928 178.681 175.800 -0.078 0.000 1.104 181 F CA 1.035 58.965 58.000 -0.115 0.000 1.232 181 F CB -0.538 38.378 39.000 -0.140 0.000 0.987 181 F HN 0.191 nan 8.300 nan 0.000 0.475 182 G N -0.274 108.594 108.800 0.115 0.000 2.422 182 G HA2 -0.149 3.812 3.960 0.002 0.000 0.218 182 G HA3 -0.149 3.812 3.960 0.002 0.000 0.218 182 G C 1.725 176.633 174.900 0.014 0.000 1.140 182 G CA 0.947 46.078 45.100 0.051 0.000 0.775 182 G HN 0.249 nan 8.290 nan 0.000 0.545 183 V N 1.018 120.924 119.914 -0.013 0.000 2.343 183 V HA -0.191 3.930 4.120 0.002 0.000 0.247 183 V C 2.887 178.966 176.094 -0.025 0.000 1.051 183 V CA 1.988 64.271 62.300 -0.028 0.000 1.036 183 V CB -0.350 31.441 31.823 -0.053 0.000 0.654 183 V HN 0.377 nan 8.190 nan 0.000 0.451 184 M N -0.845 118.737 119.600 -0.030 0.000 2.132 184 M HA -0.161 4.321 4.480 0.002 0.000 0.263 184 M C 2.299 178.598 176.300 -0.003 0.000 1.065 184 M CA 1.754 57.037 55.300 -0.027 0.000 1.122 184 M CB -0.463 32.115 32.600 -0.037 0.000 1.365 184 M HN 0.209 nan 8.290 nan 0.000 0.411 185 K N -0.236 120.175 120.400 0.017 0.000 2.063 185 K HA -0.169 4.152 4.320 0.002 0.000 0.208 185 K C 2.175 178.783 176.600 0.014 0.000 1.048 185 K CA 1.607 57.907 56.287 0.021 0.000 0.928 185 K CB -0.230 32.288 32.500 0.029 0.000 0.713 185 K HN 0.243 nan 8.250 nan 0.000 0.442 186 Q N -0.493 119.313 119.800 0.009 0.000 2.230 186 Q HA -0.064 4.278 4.340 0.002 0.000 0.202 186 Q C 2.135 178.139 176.000 0.007 0.000 0.963 186 Q CA 1.637 57.444 55.803 0.007 0.000 0.866 186 Q CB -0.096 28.644 28.738 0.003 0.000 0.931 186 Q HN 0.721 nan 8.270 nan 0.000 0.452 187 T N -4.826 109.730 114.554 0.003 0.000 3.001 187 T HA 0.100 4.452 4.350 0.002 0.000 0.251 187 T C 1.365 176.071 174.700 0.010 0.000 1.040 187 T CA 0.371 62.473 62.100 0.003 0.000 0.985 187 T CB -0.040 68.824 68.868 -0.007 0.000 1.011 187 T HN 0.405 nan 8.240 nan 0.000 0.509 188 C N 1.786 121.092 119.300 0.010 0.000 2.976 188 C HA 0.746 5.207 4.460 0.002 0.000 0.274 188 C C 1.841 176.854 174.990 0.038 0.000 1.487 188 C CA -0.606 58.421 59.018 0.014 0.000 1.789 188 C CB -0.902 26.829 27.740 -0.015 0.000 2.771 188 C HN 0.857 nan 8.230 nan 0.000 0.551 189 G N 2.678 111.502 108.800 0.040 0.000 2.176 189 G HA2 -0.322 3.639 3.960 0.002 0.000 0.252 189 G HA3 -0.322 3.639 3.960 0.002 0.000 0.252 189 G C 0.378 175.300 174.900 0.036 0.000 1.024 189 G CA 0.702 45.830 45.100 0.047 0.000 0.755 189 G HN 0.672 nan 8.290 nan 0.000 0.507 190 N N -1.968 116.748 118.700 0.026 0.000 2.714 190 N HA -0.187 4.554 4.740 0.002 0.000 0.250 190 N C 0.697 176.222 175.510 0.025 0.000 1.117 190 N CA 1.307 54.371 53.050 0.023 0.000 0.719 190 N CB -1.449 37.051 38.487 0.022 0.000 1.081 190 N HN 0.923 nan 8.380 nan 0.000 0.557 191 L N -0.372 120.865 121.223 0.022 0.000 2.503 191 L HA 0.090 4.431 4.340 0.002 0.000 0.287 191 L C -1.339 175.540 176.870 0.015 0.000 1.252 191 L CA -1.019 53.830 54.840 0.014 0.000 0.835 191 L CB -0.121 41.932 42.059 -0.010 0.000 1.099 191 L HN 0.095 nan 8.230 nan 0.000 0.516 192 P HA 0.013 nan 4.420 nan 0.000 0.263 192 P C -0.968 176.345 177.300 0.022 0.000 1.195 192 P CA 0.106 63.227 63.100 0.034 0.000 0.762 192 P CB 0.544 32.274 31.700 0.050 0.000 0.799 193 V N 5.577 125.517 119.914 0.044 0.000 2.417 193 V HA 0.496 4.617 4.120 0.002 0.000 0.291 193 V C 0.517 176.661 176.094 0.083 0.000 1.024 193 V CA -0.533 61.803 62.300 0.061 0.000 0.861 193 V CB 1.187 33.075 31.823 0.107 0.000 0.985 193 V HN 0.424 nan 8.190 nan 0.000 0.436 194 I N 1.076 121.693 120.570 0.078 0.000 2.846 194 I HA 0.716 4.887 4.170 0.002 0.000 0.307 194 I C -1.603 174.658 176.117 0.241 0.000 1.053 194 I CA -0.791 60.583 61.300 0.122 0.000 1.050 194 I CB 2.480 40.480 38.000 0.000 0.000 1.239 194 I HN 0.463 nan 8.210 nan 0.000 0.439 195 F N 3.860 123.872 119.950 0.103 0.000 2.445 195 F HA 0.407 4.935 4.527 0.002 0.000 0.348 195 F C -0.555 175.346 175.800 0.169 0.000 1.125 195 F CA -1.394 56.703 58.000 0.162 0.000 0.983 195 F CB 0.916 40.004 39.000 0.146 0.000 1.198 195 F HN 0.556 nan 8.300 nan 0.000 0.436 196 D N 5.777 126.276 120.400 0.165 0.000 2.483 196 D HA 0.128 4.770 4.640 0.002 0.000 0.220 196 D C 1.017 177.203 176.300 -0.190 0.000 1.173 196 D CA 0.184 54.193 54.000 0.014 0.000 0.964 196 D CB 0.767 41.468 40.800 -0.166 0.000 1.046 196 D HN 0.378 nan 8.370 nan 0.000 0.517 197 V N 3.134 122.757 119.914 -0.485 0.000 2.407 197 V HA -0.226 3.895 4.120 0.002 0.000 0.248 197 V C 2.356 178.352 176.094 -0.163 0.000 1.055 197 V CA 1.947 63.893 62.300 -0.590 0.000 1.049 197 V CB -0.516 31.051 31.823 -0.427 0.000 0.662 197 V HN 0.547 nan 8.190 nan 0.000 0.455 198 T N -1.068 113.466 114.554 -0.033 0.000 2.708 198 T HA -0.257 4.094 4.350 0.002 0.000 0.266 198 T C 1.880 176.610 174.700 0.050 0.000 1.037 198 T CA 2.120 64.233 62.100 0.022 0.000 1.146 198 T CB -0.371 68.539 68.868 0.070 0.000 0.865 198 T HN 0.700 nan 8.240 nan 0.000 0.435 199 H N 1.125 120.214 119.070 0.032 0.000 2.357 199 H HA 0.066 4.624 4.556 0.002 0.000 0.301 199 H C 2.238 177.592 175.328 0.042 0.000 1.082 199 H CA 1.553 57.625 56.048 0.040 0.000 1.342 199 H CB -0.401 29.380 29.762 0.032 0.000 1.389 199 H HN 0.153 nan 8.280 nan 0.000 0.511 200 S N -0.148 115.585 115.700 0.055 0.000 2.465 200 S HA -0.049 4.422 4.470 0.002 0.000 0.241 200 S C 0.756 175.352 174.600 -0.007 0.000 1.000 200 S CA 0.628 58.876 58.200 0.080 0.000 0.964 200 S CB -0.180 63.137 63.200 0.195 0.000 0.763 200 S HN 0.327 nan 8.310 nan 0.000 0.512 201 L N 1.778 122.968 121.223 -0.055 0.000 2.512 201 L HA 0.274 4.615 4.340 0.002 0.000 0.247 201 L C 1.711 178.536 176.870 -0.075 0.000 1.204 201 L CA -0.455 54.363 54.840 -0.036 0.000 1.153 201 L CB -0.264 41.784 42.059 -0.019 0.000 1.415 201 L HN 0.241 nan 8.230 nan 0.000 0.406 202 Q N 1.396 121.145 119.800 -0.084 0.000 1.941 202 Q HA -0.001 4.340 4.340 0.002 0.000 0.201 202 Q C 1.141 177.130 176.000 -0.018 0.000 0.982 202 Q CA 1.683 57.442 55.803 -0.073 0.000 0.839 202 Q CB -0.469 28.246 28.738 -0.039 0.000 0.904 202 Q HN 0.611 nan 8.270 nan 0.000 0.427 212 G N 1.244 110.060 108.800 0.026 0.000 2.273 212 G HA2 0.413 4.374 3.960 0.002 0.000 0.162 212 G HA3 0.413 4.374 3.960 0.002 0.000 0.162 212 G C 1.555 176.472 174.900 0.028 0.000 1.006 212 G CA 0.798 45.916 45.100 0.031 0.000 0.704 212 G HN 1.963 nan 8.290 nan 0.000 0.487 213 G N 0.606 109.421 108.800 0.025 0.000 2.561 213 G HA2 -0.229 3.733 3.960 0.002 0.000 0.289 213 G HA3 -0.229 3.733 3.960 0.002 0.000 0.289 213 G C 1.028 175.943 174.900 0.025 0.000 1.169 213 G CA 2.022 47.135 45.100 0.022 0.000 0.980 213 G HN 1.674 nan 8.290 nan 0.000 0.550 214 R N 1.157 121.668 120.500 0.019 0.000 2.189 214 R HA 0.280 4.621 4.340 0.002 0.000 0.218 214 R C 2.831 179.144 176.300 0.022 0.000 1.074 214 R CA 2.417 58.527 56.100 0.017 0.000 0.991 214 R CB -0.508 29.795 30.300 0.004 0.000 0.883 214 R HN 0.956 nan 8.270 nan 0.000 0.457 215 R N 0.454 120.970 120.500 0.027 0.000 2.119 215 R HA 0.243 4.585 4.340 0.002 0.000 0.222 215 R C 2.326 178.680 176.300 0.090 0.000 1.088 215 R CA 1.209 57.334 56.100 0.043 0.000 0.984 215 R CB -1.213 29.109 30.300 0.038 0.000 0.884 215 R HN 0.481 nan 8.270 nan 0.000 0.447 216 A N 0.517 123.379 122.820 0.070 0.000 1.968 216 A HA -0.127 4.195 4.320 0.002 0.000 0.217 216 A C 2.238 179.870 177.584 0.079 0.000 1.169 216 A CA 1.327 53.408 52.037 0.073 0.000 0.638 216 A CB -0.182 18.848 19.000 0.049 0.000 0.812 216 A HN 0.636 nan 8.150 nan 0.000 0.446 217 Q N -0.710 119.131 119.800 0.069 0.000 2.020 217 Q HA -0.077 4.264 4.340 0.002 0.000 0.198 217 Q C 2.521 178.578 176.000 0.095 0.000 0.974 217 Q CA 1.247 57.091 55.803 0.068 0.000 0.829 217 Q CB -0.342 28.425 28.738 0.049 0.000 0.894 217 Q HN 0.653 nan 8.270 nan 0.000 0.433 218 A N 1.088 123.970 122.820 0.103 0.000 1.908 218 A HA -0.208 4.113 4.320 0.002 0.000 0.218 218 A C 2.054 179.822 177.584 0.306 0.000 1.181 218 A CA 1.331 53.454 52.037 0.142 0.000 0.627 218 A CB -0.712 18.315 19.000 0.045 0.000 0.818 218 A HN 0.347 nan 8.150 nan 0.000 0.445 219 L N 0.125 121.553 121.223 0.343 0.000 1.994 219 L HA -0.173 4.168 4.340 0.002 0.000 0.208 219 L C 1.726 178.640 176.870 0.072 0.000 1.071 219 L CA 2.668 57.647 54.840 0.231 0.000 0.745 219 L CB -0.820 41.328 42.059 0.149 0.000 0.892 219 L HN 0.338 nan 8.230 nan 0.000 0.431 220 D N -0.700 119.747 120.400 0.079 0.000 2.123 220 D HA -0.196 4.445 4.640 0.002 0.000 0.196 220 D C 2.160 178.510 176.300 0.083 0.000 0.992 220 D CA 1.527 55.560 54.000 0.054 0.000 0.833 220 D CB -0.245 40.587 40.800 0.053 0.000 0.954 220 D HN 0.311 nan 8.370 nan 0.000 0.455 221 L N 0.524 121.823 121.223 0.126 0.000 2.056 221 L HA 0.012 4.353 4.340 0.002 0.000 0.207 221 L C 2.071 179.117 176.870 0.294 0.000 1.078 221 L CA 1.557 56.519 54.840 0.203 0.000 0.749 221 L CB -0.720 41.461 42.059 0.203 0.000 0.901 221 L HN -0.027 nan 8.230 nan 0.000 0.433 222 A N -0.583 122.351 122.820 0.189 0.000 1.902 222 A HA -0.155 4.166 4.320 0.002 0.000 0.217 222 A C 2.250 179.866 177.584 0.054 0.000 1.181 222 A CA 1.876 54.002 52.037 0.148 0.000 0.623 222 A CB -0.849 18.231 19.000 0.134 0.000 0.818 222 A HN 0.469 nan 8.150 nan 0.000 0.443 223 L N -0.744 120.461 121.223 -0.031 0.000 2.017 223 L HA -0.225 4.116 4.340 0.002 0.000 0.208 223 L C 3.144 179.995 176.870 -0.031 0.000 1.073 223 L CA 1.170 55.963 54.840 -0.078 0.000 0.745 223 L CB -0.639 41.368 42.059 -0.086 0.000 0.894 223 L HN 0.448 nan 8.230 nan 0.000 0.432 224 A N 0.327 123.164 122.820 0.028 0.000 1.883 224 A HA -0.166 4.155 4.320 0.002 0.000 0.217 224 A C 2.398 179.970 177.584 -0.020 0.000 1.186 224 A CA 1.960 54.010 52.037 0.022 0.000 0.624 224 A CB -1.347 17.690 19.000 0.062 0.000 0.822 224 A HN 0.460 nan 8.150 nan 0.000 0.444 225 G N -1.120 107.696 108.800 0.027 0.000 2.402 225 G HA2 -0.153 3.808 3.960 0.002 0.000 0.216 225 G HA3 -0.153 3.808 3.960 0.002 0.000 0.216 225 G C 1.413 176.090 174.900 -0.372 0.000 1.162 225 G CA 1.190 46.126 45.100 -0.274 0.000 0.777 225 G HN 0.352 nan 8.290 nan 0.000 0.539 226 M N 1.289 120.788 119.600 -0.168 0.000 2.476 226 M HA 0.177 4.658 4.480 0.002 0.000 0.262 226 M C 2.778 178.970 176.300 -0.180 0.000 1.079 226 M CA 0.551 55.730 55.300 -0.202 0.000 1.104 226 M CB -1.017 31.450 32.600 -0.222 0.000 1.409 226 M HN 0.299 nan 8.290 nan 0.000 0.467 227 A N 0.410 123.140 122.820 -0.149 0.000 2.121 227 A HA -0.081 4.241 4.320 0.002 0.000 0.218 227 A C 2.145 179.661 177.584 -0.113 0.000 1.154 227 A CA 1.846 53.817 52.037 -0.109 0.000 0.679 227 A CB -0.959 17.996 19.000 -0.076 0.000 0.795 227 A HN 0.592 nan 8.150 nan 0.000 0.458 228 T N -4.008 110.440 114.554 -0.177 0.000 3.107 228 T HA 0.223 4.574 4.350 0.002 0.000 0.249 228 T C 0.550 175.162 174.700 -0.147 0.000 1.096 228 T CA 0.352 62.357 62.100 -0.158 0.000 1.012 228 T CB -0.336 68.421 68.868 -0.186 0.000 0.977 228 T HN 0.516 nan 8.240 nan 0.000 0.527 229 R N 0.247 120.657 120.500 -0.150 0.000 2.318 229 R HA -0.083 4.258 4.340 0.002 0.000 0.352 229 R C -1.516 174.726 176.300 -0.097 0.000 1.046 229 R CA 0.056 56.100 56.100 -0.094 0.000 0.745 229 R CB -1.679 28.592 30.300 -0.049 0.000 2.292 229 R HN 0.563 nan 8.270 nan 0.000 0.475 230 L N 2.156 123.323 121.223 -0.092 0.000 2.333 230 L HA 0.633 4.974 4.340 0.002 0.000 0.263 230 L C 1.346 178.248 176.870 0.054 0.000 1.014 230 L CA -0.304 54.498 54.840 -0.063 0.000 0.820 230 L CB 1.770 43.729 42.059 -0.165 0.000 1.352 230 L HN 0.555 nan 8.230 nan 0.000 0.421 231 A N 0.919 123.796 122.820 0.094 0.000 2.014 231 A HA 0.442 4.763 4.320 0.002 0.000 0.218 231 A C 0.821 178.568 177.584 0.272 0.000 1.163 231 A CA 1.241 53.373 52.037 0.158 0.000 0.652 231 A CB -0.187 18.897 19.000 0.139 0.000 0.808 231 A HN 0.860 nan 8.150 nan 0.000 0.449 232 G N -2.331 106.655 108.800 0.310 0.000 2.506 232 G HA2 0.495 4.456 3.960 0.002 0.000 0.292 232 G HA3 0.495 4.456 3.960 0.002 0.000 0.292 232 G C -2.004 173.166 174.900 0.450 0.000 1.425 232 G CA -0.404 44.992 45.100 0.494 0.000 0.788 232 G HN 0.561 nan 8.290 nan 0.000 0.490 233 L N -0.150 121.427 121.223 0.591 0.000 2.381 233 L HA 0.898 5.239 4.340 0.002 0.000 0.268 233 L C -1.692 175.491 176.870 0.521 0.000 0.997 233 L CA -1.025 54.093 54.840 0.462 0.000 0.818 233 L CB 1.941 44.237 42.059 0.395 0.000 1.310 233 L HN 0.560 nan 8.230 nan 0.000 0.416 234 F N 5.534 125.595 119.950 0.185 0.000 2.499 234 F HA 0.663 5.191 4.527 0.002 0.000 0.333 234 F C -1.665 174.177 175.800 0.070 0.000 1.138 234 F CA -0.692 57.384 58.000 0.127 0.000 0.945 234 F CB 1.271 40.255 39.000 -0.027 0.000 1.181 234 F HN 0.312 nan 8.300 nan 0.000 0.435 235 L N 5.383 126.590 121.223 -0.026 0.000 2.333 235 L HA 0.377 4.718 4.340 0.002 0.000 0.280 235 L C 0.450 177.252 176.870 -0.114 0.000 1.004 235 L CA -0.217 54.626 54.840 0.004 0.000 0.820 235 L CB 1.638 43.734 42.059 0.061 0.000 1.247 235 L HN 0.690 nan 8.230 nan 0.000 0.416 236 E N 0.499 120.707 120.200 0.015 0.000 2.474 236 E HA 0.085 4.436 4.350 0.002 0.000 0.195 236 E C 0.794 177.413 176.600 0.030 0.000 1.039 236 E CA 0.933 57.344 56.400 0.017 0.000 0.881 236 E CB 0.529 30.301 29.700 0.121 0.000 0.970 236 E HN 0.694 nan 8.360 nan 0.000 0.486 237 S N -3.851 111.866 115.700 0.027 0.000 3.299 237 S HA 0.208 4.679 4.470 0.002 0.000 0.213 237 S C 0.602 175.197 174.600 -0.009 0.000 0.997 237 S CA 0.089 58.322 58.200 0.055 0.000 1.189 237 S CB 0.067 63.293 63.200 0.043 0.000 1.106 237 S HN 0.313 nan 8.310 nan 0.000 0.403 254 L N 2.453 123.566 121.223 -0.183 0.000 2.399 254 L HA 0.415 4.756 4.340 0.002 0.000 0.266 254 L C 0.637 177.331 176.870 -0.293 0.000 1.114 254 L CA -0.162 54.602 54.840 -0.127 0.000 0.804 254 L CB 0.517 42.556 42.059 -0.035 0.000 1.146 254 L HN 0.416 nan 8.230 nan 0.000 0.451 255 H N 4.615 123.694 119.070 0.015 0.000 2.439 255 H HA 0.239 4.797 4.556 0.002 0.000 0.239 255 H C 0.641 175.991 175.328 0.035 0.000 1.432 255 H CA -0.170 55.895 56.048 0.030 0.000 1.373 255 H CB 0.573 30.354 29.762 0.032 0.000 1.463 255 H HN 0.589 nan 8.280 nan 0.000 0.530 256 L N 0.726 122.001 121.223 0.086 0.000 2.109 256 L HA -0.160 4.182 4.340 0.002 0.000 0.207 256 L C 2.302 179.221 176.870 0.081 0.000 1.086 256 L CA 0.637 55.517 54.840 0.067 0.000 0.760 256 L CB -0.067 41.998 42.059 0.010 0.000 0.910 256 L HN 0.325 nan 8.230 nan 0.000 0.437 257 L N 0.729 121.981 121.223 0.049 0.000 2.027 257 L HA -0.207 4.135 4.340 0.002 0.000 0.206 257 L C 2.619 179.539 176.870 0.084 0.000 1.074 257 L CA 1.962 56.801 54.840 -0.002 0.000 0.745 257 L CB -0.568 41.385 42.059 -0.178 0.000 0.898 257 L HN 0.411 nan 8.230 nan 0.000 0.433 258 E N -1.830 118.408 120.200 0.062 0.000 2.152 258 E HA -0.207 4.144 4.350 0.002 0.000 0.192 258 E C 1.423 178.079 176.600 0.093 0.000 0.983 258 E CA 1.204 57.638 56.400 0.056 0.000 0.818 258 E CB -0.467 29.245 29.700 0.020 0.000 0.758 258 E HN 0.451 nan 8.360 nan 0.000 0.467 259 D N 0.736 121.208 120.400 0.120 0.000 2.097 259 D HA -0.155 4.486 4.640 0.002 0.000 0.195 259 D C 1.649 178.027 176.300 0.130 0.000 0.989 259 D CA 0.964 55.029 54.000 0.108 0.000 0.827 259 D CB -0.539 40.332 40.800 0.117 0.000 0.966 259 D HN 0.203 nan 8.370 nan 0.000 0.456 260 F N 1.463 121.425 119.950 0.020 0.000 2.043 260 F HA -0.202 4.327 4.527 0.002 0.000 0.297 260 F C 2.263 178.081 175.800 0.029 0.000 1.121 260 F CA 1.436 59.447 58.000 0.019 0.000 1.199 260 F CB -0.367 38.645 39.000 0.020 0.000 0.968 260 F HN -0.113 nan 8.300 nan 0.000 0.478 261 L N -0.142 121.213 121.223 0.220 0.000 2.083 261 L HA -0.232 4.109 4.340 0.002 0.000 0.209 261 L C 2.472 179.381 176.870 0.065 0.000 1.083 261 L CA 1.150 56.087 54.840 0.161 0.000 0.752 261 L CB -0.699 41.501 42.059 0.233 0.000 0.899 261 L HN 0.241 nan 8.230 nan 0.000 0.433 262 I N -0.191 120.403 120.570 0.040 0.000 2.194 262 I HA -0.342 3.829 4.170 0.002 0.000 0.246 262 I C 2.697 178.799 176.117 -0.026 0.000 1.093 262 I CA 1.511 62.820 61.300 0.015 0.000 1.355 262 I CB -0.237 37.769 38.000 0.010 0.000 1.046 262 I HN 0.239 nan 8.210 nan 0.000 0.413 263 R N 0.055 120.505 120.500 -0.085 0.000 2.093 263 R HA -0.039 4.302 4.340 0.002 0.000 0.224 263 R C 2.222 178.409 176.300 -0.188 0.000 1.101 263 R CA 0.922 56.942 56.100 -0.132 0.000 0.979 263 R CB -0.138 30.064 30.300 -0.164 0.000 0.877 263 R HN 0.198 nan 8.270 nan 0.000 0.441 264 I N 1.433 121.831 120.570 -0.287 0.000 2.226 264 I HA -0.246 3.925 4.170 0.002 0.000 0.245 264 I C 2.217 178.199 176.117 -0.225 0.000 1.100 264 I CA 1.500 62.577 61.300 -0.372 0.000 1.374 264 I CB -0.902 36.771 38.000 -0.545 0.000 1.057 264 I HN 0.179 nan 8.210 nan 0.000 0.413 265 K N 1.000 121.405 120.400 0.008 0.000 2.097 265 K HA -0.114 4.207 4.320 0.002 0.000 0.205 265 K C 2.207 178.842 176.600 0.057 0.000 1.050 265 K CA 1.339 57.732 56.287 0.177 0.000 0.938 265 K CB 0.058 32.686 32.500 0.213 0.000 0.718 265 K HN 0.230 nan 8.250 nan 0.000 0.442 266 A N 1.534 124.354 122.820 0.000 0.000 1.908 266 A HA -0.178 4.143 4.320 0.002 0.000 0.218 266 A C 2.103 179.670 177.584 -0.029 0.000 1.181 266 A CA 1.466 53.495 52.037 -0.013 0.000 0.627 266 A CB -0.587 18.397 19.000 -0.027 0.000 0.818 266 A HN 0.437 nan 8.150 nan 0.000 0.445 267 L N -0.601 120.582 121.223 -0.065 0.000 2.072 267 L HA -0.136 4.205 4.340 0.002 0.000 0.205 267 L C 2.177 179.010 176.870 -0.063 0.000 1.079 267 L CA 2.404 57.199 54.840 -0.076 0.000 0.752 267 L CB -0.321 41.668 42.059 -0.117 0.000 0.906 267 L HN 0.481 nan 8.230 nan 0.000 0.436 268 D N -0.475 119.883 120.400 -0.071 0.000 2.117 268 D HA -0.236 4.406 4.640 0.002 0.000 0.197 268 D C 1.706 178.025 176.300 0.032 0.000 0.987 268 D CA 1.468 55.454 54.000 -0.023 0.000 0.829 268 D CB 0.044 40.866 40.800 0.037 0.000 0.961 268 D HN 0.352 nan 8.370 nan 0.000 0.460 269 D N -0.344 120.083 120.400 0.045 0.000 2.144 269 D HA -0.136 4.505 4.640 0.002 0.000 0.199 269 D C 2.044 178.355 176.300 0.017 0.000 0.984 269 D CA 0.469 54.494 54.000 0.041 0.000 0.834 269 D CB -0.351 40.473 40.800 0.039 0.000 0.955 269 D HN 0.259 nan 8.370 nan 0.000 0.465 270 L N 0.657 121.881 121.223 0.002 0.000 1.988 270 L HA -0.135 4.206 4.340 0.002 0.000 0.207 270 L C 2.057 178.923 176.870 -0.008 0.000 1.071 270 L CA 1.350 56.186 54.840 -0.006 0.000 0.744 270 L CB -0.530 41.520 42.059 -0.015 0.000 0.893 270 L HN -0.072 nan 8.230 nan 0.000 0.433 271 I N 0.172 120.733 120.570 -0.015 0.000 2.151 271 I HA -0.297 3.874 4.170 0.002 0.000 0.243 271 I C 2.308 178.421 176.117 -0.007 0.000 1.080 271 I CA 1.505 62.794 61.300 -0.019 0.000 1.339 271 I CB -1.355 36.624 38.000 -0.036 0.000 1.039 271 I HN 0.380 nan 8.210 nan 0.000 0.409 272 K N 0.597 121.000 120.400 0.005 0.000 2.432 272 K HA 0.013 4.334 4.320 0.002 0.000 0.196 272 K C 1.936 178.543 176.600 0.012 0.000 1.038 272 K CA 0.994 57.290 56.287 0.015 0.000 0.986 272 K CB -0.156 32.364 32.500 0.034 0.000 0.782 272 K HN 0.459 nan 8.250 nan 0.000 0.485 273 S N -0.206 115.499 115.700 0.008 0.000 2.548 273 S HA 0.038 4.510 4.470 0.002 0.000 0.215 273 S C 0.673 175.274 174.600 0.002 0.000 0.976 273 S CA -0.268 57.935 58.200 0.006 0.000 0.908 273 S CB 0.090 63.293 63.200 0.005 0.000 0.781 273 S HN 0.186 nan 8.310 nan 0.000 0.519 274 Q N 2.567 122.367 119.800 -0.001 0.000 2.267 274 Q HA 0.405 4.746 4.340 0.002 0.000 0.255 274 Q C -2.609 173.390 176.000 -0.001 0.000 0.923 274 Q CA -2.205 53.596 55.803 -0.003 0.000 0.925 274 Q CB 0.492 29.226 28.738 -0.007 0.000 1.195 274 Q HN 0.259 nan 8.270 nan 0.000 0.417 275 P HA 0.006 nan 4.420 nan 0.000 0.269 275 P C -0.555 176.744 177.300 -0.001 0.000 1.209 275 P CA 0.189 63.289 63.100 -0.000 0.000 0.776 275 P CB 0.520 32.220 31.700 -0.000 0.000 0.876 276 I N 2.628 123.198 120.570 0.000 0.000 2.529 276 I HA 0.090 4.262 4.170 0.002 0.000 0.284 276 I C 0.953 177.070 176.117 -0.000 0.000 1.082 276 I CA -0.315 60.985 61.300 -0.001 0.000 1.406 276 I CB 0.153 38.154 38.000 0.001 0.000 1.405 276 I HN 0.169 nan 8.210 nan 0.000 0.548 277 L N 4.774 125.996 121.223 -0.001 0.000 2.468 277 L HA 0.295 4.636 4.340 0.002 0.000 0.254 277 L C 0.751 177.621 176.870 -0.000 0.000 1.171 277 L CA 0.389 55.228 54.840 -0.001 0.000 0.809 277 L CB 1.106 43.163 42.059 -0.002 0.000 1.155 277 L HN 0.809 nan 8.230 nan 0.000 0.473 278 T N 0.000 114.554 114.554 -0.000 0.000 3.816 278 T HA 0.000 4.351 4.350 0.002 0.000 0.228 278 T CA 0.000 62.100 62.100 0.000 0.000 1.349 278 T CB 0.000 68.868 68.868 0.000 0.000 0.612 278 T HN 0.000 nan 8.240 nan 0.000 0.658