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 3lzg_1_G DATA FIRST_RESID 11 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLGVAPLH DATA SEQUENCE LGKcNIAGWI LGNPEcESLS TASWSYIVEP SSDNGTcYPG DFIDYEELRE DATA SEQUENCE QLSSVERFEI FPKTSSWPNH DSKGVTAAcP HAGAKSFYKN LIWLVKKGNS DATA SEQUENCE YPKLSKSYIN DKGKEVLVLW GIHHPSTSAD QQSLYQNADT YVFVGSSRYS DATA SEQUENCE KKFKPEIAIR PKVRDQEGRM NYYWTLVEPG DKITFEATGN LVVPRYAFAM DATA SEQUENCE ERNAGGIIIS DTPVHDcNTT cQTPKGAINT SLPFQNIHPI TIGKcPKYVK DATA SEQUENCE STKLRLATGL RNIPS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.300 176.300 0.000 0.000 2.045 11 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 11 D CB 0.000 40.800 40.800 0.000 0.000 0.688 12 T N -1.512 113.042 114.554 -0.000 0.000 2.909 12 T HA 0.735 5.086 4.350 0.001 0.000 0.299 12 T C -0.978 173.722 174.700 0.000 0.000 1.073 12 T CA -0.814 61.286 62.100 -0.000 0.000 0.999 12 T CB 1.961 70.828 68.868 -0.002 0.000 1.098 12 T HN 0.316 nan 8.240 nan 0.000 0.477 13 L N 1.490 122.714 121.223 0.001 0.000 2.409 13 L HA 0.764 5.105 4.340 0.001 0.000 0.272 13 L C -1.264 175.607 176.870 0.003 0.000 0.980 13 L CA -0.255 54.587 54.840 0.002 0.000 0.826 13 L CB 1.398 43.459 42.059 0.004 0.000 1.268 13 L HN 1.051 nan 8.230 nan 0.000 0.407 14 C N 5.041 124.342 119.300 0.001 0.000 2.382 14 C HA 0.687 5.148 4.460 0.001 0.000 0.327 14 C C 0.146 175.140 174.990 0.007 0.000 1.250 14 C CA -0.948 58.071 59.018 0.001 0.000 1.707 14 C CB 0.727 28.461 27.740 -0.010 0.000 2.272 14 C HN 0.773 nan 8.230 nan 0.000 0.506 15 I N 1.974 122.554 120.570 0.017 0.000 2.488 15 I HA 0.928 5.099 4.170 0.001 0.000 0.299 15 I C 0.208 176.345 176.117 0.034 0.000 0.984 15 I CA 0.521 61.840 61.300 0.031 0.000 1.250 15 I CB 1.075 39.100 38.000 0.043 0.000 1.389 15 I HN 0.778 nan 8.210 nan 0.000 0.488 16 G N 4.439 113.267 108.800 0.047 0.000 2.619 16 G HA2 0.593 4.554 3.960 0.001 0.000 0.305 16 G HA3 0.593 4.554 3.960 0.001 0.000 0.305 16 G C -1.942 173.029 174.900 0.117 0.000 1.330 16 G CA -0.517 44.592 45.100 0.015 0.000 0.789 16 G HN 0.965 nan 8.290 nan 0.000 0.487 17 Y N -1.837 118.491 120.300 0.046 0.000 2.562 17 Y HA 0.776 5.327 4.550 0.001 0.000 0.345 17 Y C -0.340 175.620 175.900 0.100 0.000 1.045 17 Y CA -1.550 56.594 58.100 0.072 0.000 1.028 17 Y CB 0.979 39.474 38.460 0.059 0.000 1.297 17 Y HN 0.802 nan 8.280 nan 0.000 0.463 18 H N 1.612 120.796 119.070 0.190 0.000 2.790 18 H HA 0.650 5.207 4.556 0.001 0.000 0.358 18 H C -0.931 174.477 175.328 0.133 0.000 1.103 18 H CA 0.558 56.678 56.048 0.120 0.000 1.426 18 H CB 0.793 30.640 29.762 0.141 0.000 1.424 18 H HN 1.036 nan 8.280 nan 0.000 0.599 19 A N 4.273 126.788 122.820 -0.508 0.000 2.539 19 A HA 0.550 4.871 4.320 0.001 0.000 0.296 19 A C -1.086 176.119 177.584 -0.633 0.000 1.073 19 A CA -0.522 51.256 52.037 -0.433 0.000 0.700 19 A CB 1.451 20.338 19.000 -0.187 0.000 1.296 19 A HN 0.990 nan 8.150 nan 0.000 0.405 20 N N -0.234 118.233 118.700 -0.389 0.000 3.204 20 N HA 0.312 5.053 4.740 0.001 0.000 0.285 20 N C -1.348 174.085 175.510 -0.128 0.000 1.536 20 N CA -0.932 51.974 53.050 -0.240 0.000 0.832 20 N CB 0.212 38.593 38.487 -0.176 0.000 1.645 20 N HN 0.239 nan 8.380 nan 0.000 0.586 21 N N -0.847 117.808 118.700 -0.075 0.000 2.802 21 N HA 0.145 4.886 4.740 0.001 0.000 0.288 21 N C -0.919 174.560 175.510 -0.052 0.000 1.268 21 N CA -0.158 52.861 53.050 -0.051 0.000 1.035 21 N CB -0.200 38.270 38.487 -0.027 0.000 1.353 21 N HN 0.532 nan 8.380 nan 0.000 0.522 22 S N -0.441 115.214 115.700 -0.076 0.000 2.437 22 S HA 0.306 4.776 4.470 0.001 0.000 0.305 22 S C 1.274 175.840 174.600 -0.057 0.000 1.109 22 S CA -0.645 57.510 58.200 -0.075 0.000 1.099 22 S CB 0.678 63.804 63.200 -0.123 0.000 1.004 22 S HN 0.408 nan 8.310 nan 0.000 0.475 23 T N 0.747 115.277 114.554 -0.040 0.000 3.044 23 T HA 0.062 4.412 4.350 0.001 0.000 0.255 23 T C 0.350 175.035 174.700 -0.025 0.000 1.073 23 T CA 0.333 62.416 62.100 -0.028 0.000 1.125 23 T CB -0.830 68.025 68.868 -0.020 0.000 0.908 23 T HN 0.766 nan 8.240 nan 0.000 0.480 24 D N 3.714 124.099 120.400 -0.025 0.000 2.586 24 D HA 0.146 4.787 4.640 0.001 0.000 0.234 24 D C 0.157 176.448 176.300 -0.015 0.000 1.132 24 D CA 0.136 54.127 54.000 -0.016 0.000 0.860 24 D CB 0.189 40.983 40.800 -0.009 0.000 1.159 24 D HN 0.506 nan 8.370 nan 0.000 0.490 25 T N -0.915 113.634 114.554 -0.009 0.000 2.912 25 T HA 0.632 4.982 4.350 0.001 0.000 0.288 25 T C 0.231 174.928 174.700 -0.004 0.000 1.030 25 T CA -0.781 61.314 62.100 -0.008 0.000 1.020 25 T CB 1.502 70.364 68.868 -0.010 0.000 1.056 25 T HN 0.712 nan 8.240 nan 0.000 0.480 26 V N -1.340 118.572 119.914 -0.004 0.000 3.046 26 V HA 0.827 4.947 4.120 0.001 0.000 0.316 26 V C -1.421 174.668 176.094 -0.008 0.000 1.104 26 V CA -1.072 61.226 62.300 -0.004 0.000 1.006 26 V CB 1.981 33.805 31.823 0.002 0.000 1.058 26 V HN 0.869 nan 8.190 nan 0.000 0.440 27 D N 1.511 121.904 120.400 -0.011 0.000 2.185 27 D HA 0.735 5.375 4.640 0.001 0.000 0.247 27 D C 0.193 176.484 176.300 -0.014 0.000 1.027 27 D CA 0.094 54.086 54.000 -0.014 0.000 0.861 27 D CB 2.058 42.847 40.800 -0.019 0.000 1.202 27 D HN 1.112 nan 8.370 nan 0.000 0.453 28 T N -2.910 111.636 114.554 -0.014 0.000 2.883 28 T HA 0.393 4.744 4.350 0.001 0.000 0.284 28 T C 1.357 176.048 174.700 -0.016 0.000 1.041 28 T CA -0.706 61.385 62.100 -0.014 0.000 1.007 28 T CB 0.586 69.446 68.868 -0.012 0.000 1.220 28 T HN 0.010 nan 8.240 nan 0.000 0.552 29 V N 0.392 120.297 119.914 -0.015 0.000 2.407 29 V HA -0.043 4.078 4.120 0.001 0.000 0.248 29 V C 2.468 178.553 176.094 -0.014 0.000 1.055 29 V CA 1.334 63.625 62.300 -0.016 0.000 1.049 29 V CB -1.468 30.347 31.823 -0.014 0.000 0.662 29 V HN 0.749 nan 8.190 nan 0.000 0.455 30 L N -0.678 120.537 121.223 -0.013 0.000 2.202 30 L HA 0.253 4.594 4.340 0.001 0.000 0.205 30 L C 1.197 178.060 176.870 -0.012 0.000 1.083 30 L CA 0.909 55.742 54.840 -0.012 0.000 0.790 30 L CB 0.064 42.116 42.059 -0.012 0.000 0.942 30 L HN 0.481 nan 8.230 nan 0.000 0.452 31 E N 0.207 120.399 120.200 -0.012 0.000 2.343 31 E HA 0.336 4.687 4.350 0.001 0.000 0.278 31 E C -1.272 175.320 176.600 -0.013 0.000 0.910 31 E CA -0.614 55.779 56.400 -0.012 0.000 0.757 31 E CB 2.168 31.861 29.700 -0.011 0.000 1.218 31 E HN -0.036 nan 8.360 nan 0.000 0.435 32 K N 1.895 122.287 120.400 -0.013 0.000 2.139 32 K HA 0.376 4.697 4.320 0.001 0.000 0.243 32 K C -0.362 176.231 176.600 -0.012 0.000 0.983 32 K CA -0.804 55.475 56.287 -0.013 0.000 0.890 32 K CB 0.684 33.176 32.500 -0.014 0.000 1.090 32 K HN 0.499 nan 8.250 nan 0.000 0.445 33 N N -0.345 118.348 118.700 -0.012 0.000 2.727 33 N HA -0.152 4.588 4.740 0.001 0.000 0.249 33 N C -0.999 174.505 175.510 -0.010 0.000 1.048 33 N CA 0.473 53.516 53.050 -0.011 0.000 0.714 33 N CB -1.637 36.844 38.487 -0.010 0.000 0.959 33 N HN 0.229 nan 8.380 nan 0.000 0.544 34 V N 0.694 120.602 119.914 -0.010 0.000 2.439 34 V HA 0.082 4.203 4.120 0.001 0.000 0.271 34 V C 1.142 177.230 176.094 -0.010 0.000 1.040 34 V CA -0.059 62.235 62.300 -0.009 0.000 1.002 34 V CB 1.037 32.854 31.823 -0.010 0.000 1.000 34 V HN 0.202 nan 8.190 nan 0.000 0.477 35 T N 5.752 120.299 114.554 -0.011 0.000 2.870 35 T HA 0.396 4.747 4.350 0.001 0.000 0.300 35 T C 0.070 174.760 174.700 -0.017 0.000 0.989 35 T CA -0.139 61.951 62.100 -0.016 0.000 1.139 35 T CB 0.977 69.833 68.868 -0.020 0.000 0.920 35 T HN 0.719 nan 8.240 nan 0.000 0.537 36 V N 1.317 121.219 119.914 -0.020 0.000 2.919 36 V HA 0.618 4.739 4.120 0.001 0.000 0.316 36 V C 1.357 177.416 176.094 -0.058 0.000 1.077 36 V CA -0.466 61.824 62.300 -0.017 0.000 0.977 36 V CB 1.240 33.067 31.823 0.007 0.000 1.039 36 V HN 0.893 nan 8.190 nan 0.000 0.441 37 T N -0.078 114.437 114.554 -0.064 0.000 2.777 37 T HA 0.022 4.373 4.350 0.001 0.000 0.266 37 T C 0.549 174.926 174.700 -0.538 0.000 1.040 37 T CA 1.529 63.488 62.100 -0.235 0.000 1.141 37 T CB -0.560 68.275 68.868 -0.054 0.000 0.868 37 T HN 0.905 nan 8.240 nan 0.000 0.444 38 H N 0.174 119.279 119.070 0.059 0.000 2.894 38 H HA 0.694 5.251 4.556 0.001 0.000 0.367 38 H C -0.705 174.641 175.328 0.031 0.000 1.144 38 H CA -0.417 55.659 56.048 0.047 0.000 1.180 38 H CB 2.215 32.008 29.762 0.052 0.000 1.758 38 H HN 0.459 nan 8.280 nan 0.000 0.541 39 S N 0.696 116.476 115.700 0.133 0.000 2.588 39 S HA 0.716 5.187 4.470 0.001 0.000 0.269 39 S C -1.186 173.454 174.600 0.066 0.000 1.157 39 S CA -0.718 57.530 58.200 0.079 0.000 0.824 39 S CB 1.236 64.464 63.200 0.046 0.000 1.126 39 S HN 0.849 nan 8.310 nan 0.000 0.464 40 V N -0.439 119.506 119.914 0.051 0.000 2.709 40 V HA 0.739 4.860 4.120 0.001 0.000 0.308 40 V C -0.770 175.349 176.094 0.042 0.000 1.062 40 V CA -0.846 61.480 62.300 0.044 0.000 0.901 40 V CB 1.509 33.356 31.823 0.040 0.000 1.003 40 V HN 0.944 nan 8.190 nan 0.000 0.425 41 N N 2.764 121.488 118.700 0.040 0.000 2.488 41 N HA 0.457 5.197 4.740 0.001 0.000 0.274 41 N C 0.275 175.820 175.510 0.058 0.000 1.111 41 N CA -0.372 52.705 53.050 0.045 0.000 0.974 41 N CB 1.281 39.791 38.487 0.038 0.000 1.089 41 N HN 0.860 nan 8.380 nan 0.000 0.465 42 L N 2.082 123.356 121.223 0.085 0.000 2.640 42 L HA 0.290 4.630 4.340 0.001 0.000 0.230 42 L C 0.033 177.015 176.870 0.186 0.000 1.123 42 L CA -0.128 54.791 54.840 0.132 0.000 0.900 42 L CB 0.123 42.301 42.059 0.198 0.000 1.146 42 L HN 0.402 nan 8.230 nan 0.000 0.484 43 L N 0.335 121.640 121.223 0.137 0.000 2.307 43 L HA 0.420 4.760 4.340 0.001 0.000 0.284 43 L C -0.169 176.757 176.870 0.094 0.000 1.023 43 L CA -0.260 54.664 54.840 0.139 0.000 0.810 43 L CB 1.285 43.394 42.059 0.083 0.000 1.231 43 L HN -0.159 nan 8.230 nan 0.000 0.423 44 E N 2.368 122.627 120.200 0.098 0.000 2.130 44 E HA 0.214 4.565 4.350 0.001 0.000 0.284 44 E C -0.260 176.396 176.600 0.094 0.000 1.018 44 E CA -0.079 56.369 56.400 0.081 0.000 0.817 44 E CB 0.797 30.540 29.700 0.071 0.000 1.078 44 E HN 0.664 nan 8.360 nan 0.000 0.396 45 D N 3.332 123.781 120.400 0.082 0.000 2.454 45 D HA 0.021 4.662 4.640 0.001 0.000 0.214 45 D C -0.247 176.118 176.300 0.108 0.000 1.088 45 D CA 0.018 54.074 54.000 0.093 0.000 0.855 45 D CB 0.284 41.123 40.800 0.065 0.000 1.025 45 D HN 0.082 nan 8.370 nan 0.000 0.502 46 K N 1.023 121.470 120.400 0.078 0.000 2.156 46 K HA 0.380 4.700 4.320 0.001 0.000 0.271 46 K C -0.364 176.291 176.600 0.091 0.000 0.995 46 K CA -0.466 55.844 56.287 0.040 0.000 0.890 46 K CB 1.440 33.935 32.500 -0.008 0.000 1.073 46 K HN 0.438 nan 8.250 nan 0.000 0.454 47 H N -1.218 117.861 119.070 0.015 0.000 2.821 47 H HA 0.281 4.838 4.556 0.001 0.000 0.373 47 H C 0.355 175.679 175.328 -0.007 0.000 1.165 47 H CA -0.942 55.110 56.048 0.007 0.000 1.154 47 H CB 0.815 30.584 29.762 0.012 0.000 1.765 47 H HN 0.462 nan 8.280 nan 0.000 0.549 48 N N 1.162 119.892 118.700 0.051 0.000 2.521 48 N HA 0.037 4.777 4.740 0.001 0.000 0.188 48 N C 1.253 176.762 175.510 -0.002 0.000 1.146 48 N CA 0.499 53.537 53.050 -0.019 0.000 0.893 48 N CB -0.300 38.183 38.487 -0.008 0.000 0.975 48 N HN 1.180 nan 8.380 nan 0.000 0.451 49 G N -0.383 108.527 108.800 0.185 0.000 2.187 49 G HA2 -0.342 3.619 3.960 0.001 0.000 0.261 49 G HA3 -0.342 3.619 3.960 0.001 0.000 0.261 49 G C -0.334 174.615 174.900 0.081 0.000 1.000 49 G CA 0.755 45.967 45.100 0.187 0.000 0.718 49 G HN 0.560 nan 8.290 nan 0.000 0.519 50 K N -0.719 119.719 120.400 0.062 0.000 2.318 50 K HA 0.652 4.973 4.320 0.001 0.000 0.249 50 K C 0.129 176.797 176.600 0.113 0.000 0.942 50 K CA -0.973 55.352 56.287 0.063 0.000 0.808 50 K CB 1.787 34.268 32.500 -0.031 0.000 1.189 50 K HN 0.075 nan 8.250 nan 0.000 0.428 51 L N 3.324 124.646 121.223 0.165 0.000 2.312 51 L HA 0.258 4.599 4.340 0.001 0.000 0.287 51 L C -0.266 176.734 176.870 0.217 0.000 1.091 51 L CA -0.702 54.254 54.840 0.192 0.000 0.846 51 L CB 0.179 42.368 42.059 0.218 0.000 1.219 51 L HN 0.667 nan 8.230 nan 0.000 0.439 52 c N 1.976 120.701 118.600 0.208 0.000 2.478 52 c HA 0.340 4.911 4.570 0.001 0.000 0.379 52 c C 0.764 174.990 174.090 0.227 0.000 1.470 52 c CA -1.033 55.401 56.329 0.176 0.000 2.066 52 c CB 0.971 43.548 42.510 0.112 0.000 2.001 52 c HN 0.627 nan 8.230 nan 0.000 0.550 53 K N 0.690 121.181 120.400 0.152 0.000 2.249 53 K HA 0.375 4.696 4.320 0.001 0.000 0.280 53 K C -0.636 176.056 176.600 0.153 0.000 1.033 53 K CA 0.058 56.432 56.287 0.145 0.000 0.946 53 K CB 0.448 32.998 32.500 0.084 0.000 1.005 53 K HN 0.464 nan 8.250 nan 0.000 0.469 54 L N 2.977 124.313 121.223 0.188 0.000 2.959 54 L HA 0.171 4.511 4.340 0.001 0.000 0.236 54 L C 1.113 178.037 176.870 0.089 0.000 1.296 54 L CA -0.192 54.724 54.840 0.128 0.000 1.047 54 L CB 0.463 42.616 42.059 0.156 0.000 1.395 54 L HN 0.972 nan 8.230 nan 0.000 0.492 55 G N 0.553 109.379 108.800 0.044 0.000 2.846 55 G HA2 -0.116 3.845 3.960 0.001 0.000 0.204 55 G HA3 -0.116 3.845 3.960 0.001 0.000 0.204 55 G C 0.417 175.342 174.900 0.042 0.000 1.170 55 G CA 0.305 45.429 45.100 0.040 0.000 0.809 55 G HN 0.254 nan 8.290 nan 0.000 0.542 56 V N 0.255 120.202 119.914 0.055 0.000 2.448 56 V HA 0.665 4.785 4.120 0.001 0.000 0.295 56 V C 0.540 176.671 176.094 0.062 0.000 1.025 56 V CA -1.091 61.240 62.300 0.052 0.000 0.859 56 V CB 1.390 33.238 31.823 0.041 0.000 0.988 56 V HN 0.378 nan 8.190 nan 0.000 0.431 57 A N 8.166 131.008 122.820 0.037 0.000 2.425 57 A HA 0.643 4.964 4.320 0.001 0.000 0.249 57 A C -2.010 175.529 177.584 -0.075 0.000 1.084 57 A CA -1.036 50.997 52.037 -0.006 0.000 0.781 57 A CB -0.051 18.942 19.000 -0.012 0.000 1.019 57 A HN 0.641 nan 8.150 nan 0.000 0.490 58 P HA 0.201 nan 4.420 nan 0.000 0.274 58 P C -0.629 176.457 177.300 -0.357 0.000 1.260 58 P CA -0.347 62.412 63.100 -0.569 0.000 0.793 58 P CB 0.522 31.502 31.700 -1.200 0.000 1.048 59 L N 1.367 122.286 121.223 -0.507 0.000 2.264 59 L HA 0.352 4.693 4.340 0.001 0.000 0.289 59 L C -0.276 176.240 176.870 -0.590 0.000 1.044 59 L CA -0.431 54.007 54.840 -0.671 0.000 0.807 59 L CB -0.076 41.129 42.059 -1.424 0.000 1.192 59 L HN 0.371 nan 8.230 nan 0.000 0.425 60 H N 4.967 123.752 119.070 -0.476 0.000 2.504 60 H HA 0.540 5.096 4.556 0.001 0.000 0.322 60 H C -1.191 173.907 175.328 -0.383 0.000 1.055 60 H CA -0.614 55.207 56.048 -0.379 0.000 1.231 60 H CB 0.896 30.503 29.762 -0.259 0.000 1.417 60 H HN 0.670 nan 8.280 nan 0.000 0.472 61 L N 6.117 127.045 121.223 -0.492 0.000 2.283 61 L HA 0.340 4.680 4.340 0.001 0.000 0.281 61 L C 1.446 178.228 176.870 -0.146 0.000 1.033 61 L CA -0.505 54.144 54.840 -0.319 0.000 0.848 61 L CB 1.277 43.087 42.059 -0.414 0.000 1.226 61 L HN 0.890 nan 8.230 nan 0.000 0.429 62 G N 3.395 112.243 108.800 0.080 0.000 2.950 62 G HA2 -0.249 3.712 3.960 0.001 0.000 0.190 62 G HA3 -0.249 3.712 3.960 0.001 0.000 0.190 62 G C 1.012 175.932 174.900 0.034 0.000 1.458 62 G CA 0.683 45.857 45.100 0.123 0.000 0.800 62 G HN 0.832 nan 8.290 nan 0.000 0.685 63 K N -0.663 119.744 120.400 0.012 0.000 2.476 63 K HA 0.303 4.624 4.320 0.001 0.000 0.196 63 K C 0.019 176.611 176.600 -0.014 0.000 1.025 63 K CA -0.292 55.994 56.287 -0.002 0.000 1.138 63 K CB -0.369 32.133 32.500 0.003 0.000 0.860 63 K HN 0.196 nan 8.250 nan 0.000 0.515 64 c N 2.164 120.747 118.600 -0.027 0.000 2.335 64 c HA 0.405 4.976 4.570 0.001 0.000 0.363 64 c C -0.160 173.896 174.090 -0.055 0.000 1.198 64 c CA -0.947 55.368 56.329 -0.023 0.000 2.279 64 c CB 0.867 43.378 42.510 0.002 0.000 2.334 64 c HN 0.704 nan 8.230 nan 0.000 0.559 65 N N 0.594 119.281 118.700 -0.022 0.000 2.328 65 N HA 0.340 5.080 4.740 0.001 0.000 0.299 65 N C 0.564 176.091 175.510 0.029 0.000 1.179 65 N CA -0.682 52.353 53.050 -0.025 0.000 0.793 65 N CB 0.660 39.149 38.487 0.003 0.000 1.366 65 N HN 0.634 nan 8.380 nan 0.000 0.493 66 I N 0.716 121.297 120.570 0.018 0.000 2.229 66 I HA -0.369 3.801 4.170 0.001 0.000 0.250 66 I C 2.286 178.501 176.117 0.164 0.000 1.096 66 I CA 2.124 63.483 61.300 0.098 0.000 1.358 66 I CB -0.477 37.481 38.000 -0.070 0.000 1.047 66 I HN 0.740 nan 8.210 nan 0.000 0.422 67 A N 0.867 123.752 122.820 0.108 0.000 1.855 67 A HA -0.101 4.220 4.320 0.001 0.000 0.215 67 A C 2.490 180.056 177.584 -0.029 0.000 1.191 67 A CA 1.835 53.819 52.037 -0.088 0.000 0.613 67 A CB -1.475 17.285 19.000 -0.400 0.000 0.829 67 A HN 0.442 nan 8.150 nan 0.000 0.442 68 G N -1.567 107.236 108.800 0.005 0.000 2.442 68 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 68 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 68 G C 1.399 176.332 174.900 0.055 0.000 1.141 68 G CA 1.219 46.344 45.100 0.041 0.000 0.763 68 G HN 0.713 nan 8.290 nan 0.000 0.554 69 W N 0.850 122.088 121.300 -0.104 0.000 2.378 69 W HA 0.039 4.700 4.660 0.001 0.000 0.313 69 W C 2.099 178.527 176.519 -0.151 0.000 1.197 69 W CA 1.198 58.459 57.345 -0.141 0.000 1.304 69 W CB -0.482 28.852 29.460 -0.209 0.000 1.148 69 W HN 0.139 nan 8.180 nan 0.000 0.494 70 I N 0.607 120.851 120.570 -0.544 0.000 2.439 70 I HA -0.178 3.993 4.170 0.001 0.000 0.251 70 I C 2.154 178.062 176.117 -0.348 0.000 1.139 70 I CA 1.464 62.299 61.300 -0.776 0.000 1.438 70 I CB -0.437 37.196 38.000 -0.611 0.000 1.085 70 I HN 0.021 nan 8.210 nan 0.000 0.427 71 L N 0.028 121.113 121.223 -0.229 0.000 2.418 71 L HA 0.200 4.541 4.340 0.001 0.000 0.218 71 L C 1.431 178.242 176.870 -0.099 0.000 1.125 71 L CA 0.642 55.327 54.840 -0.260 0.000 0.835 71 L CB -0.678 41.007 42.059 -0.623 0.000 0.953 71 L HN 0.416 nan 8.230 nan 0.000 0.454 72 G N 1.022 109.774 108.800 -0.080 0.000 2.204 72 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 72 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 72 G C 0.069 174.985 174.900 0.028 0.000 1.062 72 G CA -0.116 44.962 45.100 -0.036 0.000 0.798 72 G HN 0.361 nan 8.290 nan 0.000 0.496 73 N N 0.482 119.230 118.700 0.080 0.000 2.301 73 N HA 0.069 4.810 4.740 0.001 0.000 0.267 73 N C -0.471 175.017 175.510 -0.037 0.000 1.304 73 N CA -0.583 52.476 53.050 0.014 0.000 0.851 73 N CB 0.933 39.445 38.487 0.041 0.000 1.070 73 N HN 0.108 nan 8.380 nan 0.000 0.483 74 P HA -0.121 nan 4.420 nan 0.000 0.222 74 P C 0.619 177.940 177.300 0.035 0.000 1.142 74 P CA 1.055 64.108 63.100 -0.078 0.000 0.788 74 P CB 0.350 32.007 31.700 -0.071 0.000 0.767 75 E N -1.097 119.132 120.200 0.048 0.000 2.152 75 E HA -0.061 4.290 4.350 0.001 0.000 0.192 75 E C 0.486 177.116 176.600 0.050 0.000 0.983 75 E CA 0.567 57.005 56.400 0.064 0.000 0.818 75 E CB -0.919 28.804 29.700 0.039 0.000 0.758 75 E HN 0.254 nan 8.360 nan 0.000 0.467 76 c N 2.897 121.521 118.600 0.041 0.000 2.252 76 c HA 0.425 4.996 4.570 0.001 0.000 0.342 76 c C 0.434 174.552 174.090 0.046 0.000 1.110 76 c CA -0.847 55.516 56.329 0.057 0.000 1.581 76 c CB -1.436 41.129 42.510 0.091 0.000 2.087 76 c HN 0.106 nan 8.230 nan 0.000 0.500 77 E N 1.458 121.684 120.200 0.042 0.000 2.191 77 E HA 0.383 4.734 4.350 0.001 0.000 0.263 77 E C -0.018 176.601 176.600 0.032 0.000 0.881 77 E CA 0.101 56.518 56.400 0.028 0.000 0.757 77 E CB 1.266 30.989 29.700 0.038 0.000 1.147 77 E HN 0.560 nan 8.360 nan 0.000 0.414 78 S N 4.349 120.067 115.700 0.030 0.000 3.509 78 S HA -0.170 4.300 4.470 0.001 0.000 0.314 78 S C 0.164 174.781 174.600 0.029 0.000 0.844 78 S CA 0.195 58.416 58.200 0.034 0.000 1.361 78 S CB -0.731 62.481 63.200 0.020 0.000 1.359 78 S HN 0.586 nan 8.310 nan 0.000 0.501 79 L N 3.989 125.236 121.223 0.040 0.000 2.998 79 L HA 0.158 4.499 4.340 0.001 0.000 0.234 79 L C 1.475 178.326 176.870 -0.031 0.000 1.350 79 L CA 0.337 55.168 54.840 -0.015 0.000 1.202 79 L CB -1.205 40.817 42.059 -0.062 0.000 1.583 79 L HN 0.872 nan 8.230 nan 0.000 0.456 80 S N -1.987 113.713 115.700 -0.000 0.000 2.443 80 S HA -0.267 4.203 4.470 0.001 0.000 0.241 80 S C 0.844 175.471 174.600 0.045 0.000 1.257 80 S CA 1.428 59.635 58.200 0.010 0.000 1.628 80 S CB -1.527 61.666 63.200 -0.012 0.000 2.116 80 S HN 0.638 nan 8.310 nan 0.000 0.638 81 T N 2.543 117.132 114.554 0.058 0.000 2.265 81 T HA -0.000 4.350 4.350 0.001 0.000 0.553 81 T C 1.022 175.831 174.700 0.181 0.000 0.873 81 T CA 0.852 63.034 62.100 0.136 0.000 3.443 81 T CB -1.100 67.925 68.868 0.262 0.000 1.306 81 T HN 1.113 nan 8.240 nan 0.000 0.297 82 A N 4.300 127.233 122.820 0.188 0.000 3.447 82 A HA 0.522 4.842 4.320 0.001 0.000 0.142 82 A C 1.457 179.212 177.584 0.285 0.000 1.271 82 A CA 0.261 52.418 52.037 0.201 0.000 1.067 82 A CB -0.877 18.230 19.000 0.179 0.000 1.324 82 A HN 1.452 nan 8.150 nan 0.000 0.654 83 S N -1.226 114.511 115.700 0.062 0.000 2.536 83 S HA 0.106 4.576 4.470 0.001 0.000 0.294 83 S C -0.466 174.205 174.600 0.118 0.000 1.289 83 S CA 1.136 59.276 58.200 -0.099 0.000 1.035 83 S CB -0.737 62.403 63.200 -0.100 0.000 0.783 83 S HN 1.445 nan 8.310 nan 0.000 0.497 84 W N -0.170 121.102 121.300 -0.047 0.000 3.256 84 W HA 0.653 5.313 4.660 0.001 0.000 0.324 84 W C 0.398 176.876 176.519 -0.068 0.000 1.196 84 W CA -0.406 56.879 57.345 -0.101 0.000 1.206 84 W CB 0.546 29.897 29.460 -0.182 0.000 1.385 84 W HN 0.637 nan 8.180 nan 0.000 0.522 85 S N 0.553 116.347 115.700 0.156 0.000 2.478 85 S HA 0.241 4.712 4.470 0.001 0.000 0.222 85 S C 0.006 174.798 174.600 0.320 0.000 1.008 85 S CA 1.199 59.507 58.200 0.180 0.000 0.928 85 S CB -0.569 62.769 63.200 0.231 0.000 0.781 85 S HN 0.959 nan 8.310 nan 0.000 0.518 86 Y N -1.519 118.878 120.300 0.161 0.000 2.779 86 Y HA 0.696 5.247 4.550 0.001 0.000 0.340 86 Y C -1.730 174.179 175.900 0.015 0.000 1.252 86 Y CA -2.069 56.085 58.100 0.089 0.000 1.072 86 Y CB 0.460 38.920 38.460 0.000 0.000 1.343 86 Y HN -0.032 nan 8.280 nan 0.000 0.450 87 I N 2.443 122.993 120.570 -0.034 0.000 2.441 87 I HA 0.596 4.767 4.170 0.001 0.000 0.295 87 I C -0.972 174.985 176.117 -0.267 0.000 0.994 87 I CA -1.397 59.704 61.300 -0.332 0.000 1.144 87 I CB 1.998 39.758 38.000 -0.400 0.000 1.314 87 I HN 0.459 nan 8.210 nan 0.000 0.445 88 V N 5.736 125.383 119.914 -0.445 0.000 2.398 88 V HA 0.409 4.529 4.120 0.001 0.000 0.286 88 V C 0.028 175.767 176.094 -0.592 0.000 1.026 88 V CA -0.345 61.691 62.300 -0.441 0.000 0.868 88 V CB 1.605 33.175 31.823 -0.420 0.000 0.982 88 V HN 0.820 nan 8.190 nan 0.000 0.443 89 E N 4.750 124.707 120.200 -0.405 0.000 3.530 89 E HA 0.446 4.797 4.350 0.001 0.000 0.175 89 E C -1.985 174.479 176.600 -0.228 0.000 0.861 89 E CA -1.136 55.069 56.400 -0.325 0.000 1.136 89 E CB 1.698 31.262 29.700 -0.225 0.000 1.859 89 E HN 0.393 nan 8.360 nan 0.000 0.369 90 P HA 0.101 nan 4.420 nan 0.000 0.252 90 P C 0.022 177.311 177.300 -0.020 0.000 1.211 90 P CA 0.605 63.688 63.100 -0.028 0.000 0.824 90 P CB 0.511 32.201 31.700 -0.017 0.000 1.077 91 S N -2.070 113.620 115.700 -0.016 0.000 2.573 91 S HA 0.210 4.680 4.470 0.001 0.000 0.244 91 S C 0.574 175.166 174.600 -0.014 0.000 0.984 91 S CA -0.301 57.893 58.200 -0.010 0.000 1.001 91 S CB -0.769 62.428 63.200 -0.004 0.000 0.788 91 S HN -0.190 nan 8.310 nan 0.000 0.456 92 S N 3.622 119.307 115.700 -0.025 0.000 2.507 92 S HA 0.059 4.530 4.470 0.001 0.000 0.299 92 S C 0.798 175.388 174.600 -0.016 0.000 1.214 92 S CA -0.194 57.989 58.200 -0.029 0.000 1.137 92 S CB 0.164 63.333 63.200 -0.052 0.000 1.009 92 S HN 0.506 nan 8.310 nan 0.000 0.512 93 D N 3.763 124.157 120.400 -0.010 0.000 1.971 93 D HA -0.035 4.605 4.640 0.001 0.000 0.300 93 D C -0.058 176.241 176.300 -0.002 0.000 1.091 93 D CA 0.118 54.116 54.000 -0.004 0.000 0.835 93 D CB -0.276 40.524 40.800 -0.001 0.000 1.002 93 D HN 0.598 nan 8.370 nan 0.000 0.343 94 N N -0.103 118.599 118.700 0.003 0.000 2.391 94 N HA -0.066 4.674 4.740 0.001 0.000 0.316 94 N C 0.339 175.856 175.510 0.012 0.000 1.189 94 N CA 0.391 53.446 53.050 0.009 0.000 0.861 94 N CB -0.199 38.297 38.487 0.015 0.000 1.098 94 N HN 0.347 nan 8.380 nan 0.000 0.558 95 G N 0.732 109.537 108.800 0.007 0.000 3.267 95 G HA2 0.303 4.264 3.960 0.001 0.000 0.200 95 G HA3 0.303 4.264 3.960 0.001 0.000 0.200 95 G C -0.329 174.577 174.900 0.010 0.000 1.603 95 G CA -0.068 45.023 45.100 -0.016 0.000 0.753 95 G HN 0.445 nan 8.290 nan 0.000 0.755 96 T N -0.188 114.364 114.554 -0.004 0.000 2.739 96 T HA 0.289 4.640 4.350 0.001 0.000 0.298 96 T C 1.516 176.302 174.700 0.144 0.000 0.929 96 T CA 0.176 62.323 62.100 0.079 0.000 1.014 96 T CB 0.240 69.145 68.868 0.062 0.000 0.914 96 T HN 0.779 nan 8.240 nan 0.000 0.509 97 c N 2.773 121.459 118.600 0.144 0.000 2.450 97 c HA 0.195 4.766 4.570 0.001 0.000 0.279 97 c C 0.999 175.165 174.090 0.128 0.000 1.335 97 c CA -0.674 55.682 56.329 0.044 0.000 1.749 97 c CB -1.670 40.779 42.510 -0.101 0.000 1.963 97 c HN 0.833 nan 8.230 nan 0.000 0.501 98 Y N 4.742 125.149 120.300 0.178 0.000 2.367 98 Y HA 0.477 5.027 4.550 0.001 0.000 0.342 98 Y C -2.146 173.921 175.900 0.279 0.000 0.979 98 Y CA -3.158 55.087 58.100 0.242 0.000 1.161 98 Y CB 0.637 39.282 38.460 0.309 0.000 1.155 98 Y HN 0.173 nan 8.280 nan 0.000 0.503 99 P HA 0.291 nan 4.420 nan 0.000 0.266 99 P C -0.076 177.368 177.300 0.241 0.000 1.195 99 P CA 0.568 63.743 63.100 0.126 0.000 0.768 99 P CB 1.275 32.967 31.700 -0.013 0.000 0.838 100 G N 1.264 110.186 108.800 0.203 0.000 2.317 100 G HA2 0.283 4.244 3.960 0.001 0.000 0.293 100 G HA3 0.283 4.244 3.960 0.001 0.000 0.293 100 G C -2.194 172.771 174.900 0.108 0.000 1.287 100 G CA -0.539 44.633 45.100 0.121 0.000 0.850 100 G HN 0.522 nan 8.290 nan 0.000 0.515 101 D N -0.928 119.484 120.400 0.021 0.000 2.408 101 D HA 0.590 5.231 4.640 0.001 0.000 0.243 101 D C -1.131 175.179 176.300 0.018 0.000 1.075 101 D CA -0.487 53.539 54.000 0.043 0.000 0.832 101 D CB 1.182 41.995 40.800 0.022 0.000 1.162 101 D HN 0.213 nan 8.370 nan 0.000 0.515 102 F N 5.630 125.565 119.950 -0.026 0.000 2.439 102 F HA 0.270 4.797 4.527 0.001 0.000 0.356 102 F C -0.134 175.652 175.800 -0.022 0.000 1.161 102 F CA -0.959 57.014 58.000 -0.046 0.000 1.151 102 F CB 0.110 38.965 39.000 -0.241 0.000 1.222 102 F HN 0.275 nan 8.300 nan 0.000 0.558 103 I N 6.066 126.685 120.570 0.082 0.000 2.598 103 I HA -0.002 4.169 4.170 0.001 0.000 0.284 103 I C 0.559 176.921 176.117 0.408 0.000 1.140 103 I CA -0.023 61.317 61.300 0.066 0.000 1.420 103 I CB -0.202 37.586 38.000 -0.354 0.000 1.387 103 I HN 0.546 nan 8.210 nan 0.000 0.553 104 D N 4.496 125.116 120.400 0.365 0.000 2.708 104 D HA -0.297 4.343 4.640 0.001 0.000 0.236 104 D C 0.933 177.601 176.300 0.613 0.000 1.146 104 D CA 0.669 54.944 54.000 0.457 0.000 0.662 104 D CB -1.262 39.790 40.800 0.421 0.000 1.059 104 D HN 0.707 nan 8.370 nan 0.000 0.428 105 Y N 0.912 121.366 120.300 0.258 0.000 2.097 105 Y HA -0.219 4.332 4.550 0.001 0.000 0.282 105 Y C 2.120 177.939 175.900 -0.135 0.000 1.152 105 Y CA 2.431 60.480 58.100 -0.085 0.000 1.136 105 Y CB -0.123 38.196 38.460 -0.236 0.000 0.975 105 Y HN 0.001 nan 8.280 nan 0.000 0.498 106 E N 0.210 120.315 120.200 -0.157 0.000 2.160 106 E HA -0.189 4.161 4.350 0.001 0.000 0.195 106 E C 2.135 178.646 176.600 -0.149 0.000 0.991 106 E CA 1.491 57.750 56.400 -0.236 0.000 0.810 106 E CB -0.170 29.482 29.700 -0.080 0.000 0.742 106 E HN 0.462 nan 8.360 nan 0.000 0.466 107 E N 0.001 120.217 120.200 0.026 0.000 2.047 107 E HA -0.151 4.200 4.350 0.001 0.000 0.191 107 E C 2.136 178.723 176.600 -0.021 0.000 0.987 107 E CA 0.599 57.080 56.400 0.134 0.000 0.799 107 E CB -0.350 29.578 29.700 0.381 0.000 0.752 107 E HN 0.206 nan 8.360 nan 0.000 0.449 108 L N 1.395 122.457 121.223 -0.268 0.000 2.083 108 L HA -0.161 4.180 4.340 0.001 0.000 0.209 108 L C 2.322 178.887 176.870 -0.509 0.000 1.083 108 L CA 1.627 55.952 54.840 -0.859 0.000 0.752 108 L CB -0.222 41.005 42.059 -1.388 0.000 0.899 108 L HN -0.049 nan 8.230 nan 0.000 0.433 109 R N -0.548 119.653 120.500 -0.499 0.000 2.083 109 R HA -0.237 4.104 4.340 0.001 0.000 0.237 109 R C 2.275 178.441 176.300 -0.223 0.000 1.137 109 R CA 1.764 57.613 56.100 -0.418 0.000 0.951 109 R CB -0.364 29.603 30.300 -0.555 0.000 0.851 109 R HN 0.411 nan 8.270 nan 0.000 0.434 110 E N 0.405 120.506 120.200 -0.165 0.000 2.077 110 E HA -0.189 4.162 4.350 0.001 0.000 0.193 110 E C 2.026 178.603 176.600 -0.038 0.000 0.989 110 E CA 1.367 57.723 56.400 -0.074 0.000 0.800 110 E CB 0.087 29.766 29.700 -0.036 0.000 0.746 110 E HN 0.215 nan 8.360 nan 0.000 0.452 111 Q N -0.416 119.348 119.800 -0.060 0.000 2.061 111 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 111 Q C 1.959 177.963 176.000 0.006 0.000 0.984 111 Q CA 1.026 56.814 55.803 -0.025 0.000 0.846 111 Q CB -0.280 28.411 28.738 -0.078 0.000 0.902 111 Q HN 0.298 nan 8.270 nan 0.000 0.421 112 L N 1.288 122.520 121.223 0.015 0.000 2.554 112 L HA -0.033 4.308 4.340 0.001 0.000 0.226 112 L C 2.425 179.493 176.870 0.329 0.000 1.137 112 L CA 1.124 56.083 54.840 0.199 0.000 0.863 112 L CB -1.001 41.184 42.059 0.211 0.000 0.985 112 L HN 0.204 nan 8.230 nan 0.000 0.451 113 S N -2.508 113.283 115.700 0.152 0.000 2.387 113 S HA -0.112 4.359 4.470 0.001 0.000 0.230 113 S C 1.158 175.925 174.600 0.278 0.000 1.035 113 S CA 1.105 59.405 58.200 0.166 0.000 1.014 113 S CB -0.243 62.991 63.200 0.058 0.000 0.836 113 S HN 0.340 nan 8.310 nan 0.000 0.466 114 S N -0.998 114.768 115.700 0.109 0.000 2.572 114 S HA 0.713 5.183 4.470 0.001 0.000 0.274 114 S C -0.748 173.668 174.600 -0.306 0.000 1.150 114 S CA -0.565 57.577 58.200 -0.097 0.000 0.944 114 S CB 1.773 64.963 63.200 -0.017 0.000 1.071 114 S HN 0.241 nan 8.310 nan 0.000 0.479 115 V N 2.580 122.068 119.914 -0.711 0.000 4.821 115 V HA 0.719 4.840 4.120 0.001 0.000 0.304 115 V C -1.114 174.640 176.094 -0.567 0.000 1.525 115 V CA -0.676 61.215 62.300 -0.681 0.000 0.847 115 V CB 1.770 32.931 31.823 -1.102 0.000 1.269 115 V HN 0.835 nan 8.190 nan 0.000 0.454 116 E N 1.144 121.505 120.200 0.267 0.000 2.343 116 E HA 0.309 4.659 4.350 0.001 0.000 0.288 116 E C -1.357 175.457 176.600 0.357 0.000 0.907 116 E CA -0.582 55.980 56.400 0.270 0.000 0.792 116 E CB 1.865 31.683 29.700 0.196 0.000 1.275 116 E HN 0.564 nan 8.360 nan 0.000 0.402 117 R N 5.060 125.736 120.500 0.294 0.000 2.254 117 R HA 0.403 4.743 4.340 0.001 0.000 0.318 117 R C -1.072 175.316 176.300 0.147 0.000 1.031 117 R CA -0.186 55.977 56.100 0.105 0.000 0.905 117 R CB 0.289 30.637 30.300 0.080 0.000 1.050 117 R HN 0.354 nan 8.270 nan 0.000 0.456 118 F N 0.304 120.222 119.950 -0.054 0.000 2.588 118 F HA 0.388 4.916 4.527 0.001 0.000 0.314 118 F C -0.781 174.990 175.800 -0.048 0.000 1.069 118 F CA -1.434 56.567 58.000 0.001 0.000 0.931 118 F CB 1.315 40.282 39.000 -0.055 0.000 1.260 118 F HN 0.463 nan 8.300 nan 0.000 0.465 119 E N 3.308 123.451 120.200 -0.094 0.000 1.932 119 E HA 0.151 4.502 4.350 0.001 0.000 0.275 119 E C 0.919 177.269 176.600 -0.416 0.000 1.159 119 E CA -0.165 55.923 56.400 -0.521 0.000 0.905 119 E CB 0.580 30.008 29.700 -0.453 0.000 1.059 119 E HN 0.878 nan 8.360 nan 0.000 0.400 120 I N 4.517 124.634 120.570 -0.755 0.000 2.179 120 I HA -0.162 4.008 4.170 0.001 0.000 0.242 120 I C -0.219 175.442 176.117 -0.760 0.000 1.088 120 I CA 1.051 61.809 61.300 -0.902 0.000 1.357 120 I CB 0.296 37.511 38.000 -1.309 0.000 1.051 120 I HN 0.359 nan 8.210 nan 0.000 0.409 121 F N 1.819 121.617 119.950 -0.254 0.000 2.532 121 F HA 0.456 4.983 4.527 0.001 0.000 0.365 121 F C -2.412 173.263 175.800 -0.209 0.000 1.112 121 F CA -3.325 54.557 58.000 -0.197 0.000 1.082 121 F CB 0.168 39.150 39.000 -0.030 0.000 1.319 121 F HN -0.174 nan 8.300 nan 0.000 0.457 122 P HA -0.007 nan 4.420 nan 0.000 0.262 122 P C 1.158 178.412 177.300 -0.078 0.000 1.199 122 P CA 0.059 63.097 63.100 -0.103 0.000 0.763 122 P CB 0.881 32.531 31.700 -0.084 0.000 0.790 123 K N 2.684 123.077 120.400 -0.012 0.000 2.059 123 K HA -0.201 4.119 4.320 0.001 0.000 0.212 123 K C 1.562 178.199 176.600 0.061 0.000 1.050 123 K CA 2.524 58.867 56.287 0.093 0.000 0.927 123 K CB -0.541 32.009 32.500 0.084 0.000 0.714 123 K HN 0.556 nan 8.250 nan 0.000 0.447 124 T N -2.192 112.367 114.554 0.008 0.000 2.995 124 T HA -0.043 4.307 4.350 0.001 0.000 0.269 124 T C 1.850 176.527 174.700 -0.039 0.000 1.091 124 T CA 1.433 63.533 62.100 0.000 0.000 1.128 124 T CB 0.003 68.871 68.868 0.001 0.000 0.891 124 T HN 0.295 nan 8.240 nan 0.000 0.492 125 S N -0.111 115.530 115.700 -0.099 0.000 2.575 125 S HA 0.214 4.684 4.470 0.001 0.000 0.230 125 S C 2.071 176.505 174.600 -0.277 0.000 1.062 125 S CA 0.214 58.330 58.200 -0.140 0.000 0.913 125 S CB -0.281 62.851 63.200 -0.114 0.000 0.837 125 S HN 0.339 nan 8.310 nan 0.000 0.487 126 S N 1.002 116.395 115.700 -0.511 0.000 2.399 126 S HA 0.018 4.488 4.470 0.001 0.000 0.231 126 S C -0.290 173.610 174.600 -1.167 0.000 1.022 126 S CA 0.885 58.437 58.200 -1.080 0.000 0.983 126 S CB -0.341 61.874 63.200 -1.642 0.000 0.803 126 S HN 0.832 nan 8.310 nan 0.000 0.480 127 W N 1.514 122.793 121.300 -0.035 0.000 2.148 127 W HA 0.400 5.060 4.660 0.001 0.000 0.288 127 W C -2.236 174.272 176.519 -0.019 0.000 0.920 127 W CA -1.760 55.576 57.345 -0.015 0.000 1.904 127 W CB 0.190 29.640 29.460 -0.017 0.000 2.083 127 W HN 0.017 nan 8.180 nan 0.000 0.398 128 P HA -0.076 nan 4.420 nan 0.000 0.229 128 P C 0.602 177.888 177.300 -0.023 0.000 1.160 128 P CA 1.259 64.366 63.100 0.011 0.000 0.777 128 P CB 0.530 32.215 31.700 -0.025 0.000 0.814 129 N N -1.144 117.519 118.700 -0.061 0.000 2.203 129 N HA 0.068 4.809 4.740 0.001 0.000 0.207 129 N C -0.239 174.945 175.510 -0.543 0.000 1.130 129 N CA 0.145 53.031 53.050 -0.273 0.000 0.861 129 N CB 0.073 38.363 38.487 -0.328 0.000 1.005 129 N HN 0.380 nan 8.380 nan 0.000 0.507 130 H N -1.049 117.985 119.070 -0.060 0.000 2.895 130 H HA 0.250 4.807 4.556 0.001 0.000 0.373 130 H C -0.989 174.300 175.328 -0.064 0.000 1.174 130 H CA -0.799 55.166 56.048 -0.138 0.000 1.144 130 H CB 1.813 31.416 29.762 -0.264 0.000 1.793 130 H HN -0.153 nan 8.280 nan 0.000 0.551 131 D N 0.887 121.310 120.400 0.038 0.000 2.277 131 D HA 0.075 4.716 4.640 0.001 0.000 0.249 131 D C -0.101 176.179 176.300 -0.033 0.000 1.134 131 D CA 0.016 54.011 54.000 -0.008 0.000 0.863 131 D CB 0.891 41.661 40.800 -0.049 0.000 1.143 131 D HN 0.621 nan 8.370 nan 0.000 0.458 132 S N 2.621 118.318 115.700 -0.005 0.000 2.581 132 S HA 0.182 4.652 4.470 0.001 0.000 0.245 132 S C 0.577 175.172 174.600 -0.008 0.000 1.115 132 S CA -0.749 57.447 58.200 -0.007 0.000 1.093 132 S CB 0.207 63.464 63.200 0.094 0.000 0.853 132 S HN 0.477 nan 8.310 nan 0.000 0.479 133 K N 0.726 121.053 120.400 -0.120 0.000 2.622 133 K HA -0.106 4.215 4.320 0.001 0.000 0.263 133 K C 0.725 177.136 176.600 -0.315 0.000 1.317 133 K CA 1.523 57.692 56.287 -0.196 0.000 1.036 133 K CB -0.618 31.761 32.500 -0.203 0.000 0.858 133 K HN 1.323 nan 8.250 nan 0.000 0.892 134 G N -0.849 107.651 108.800 -0.499 0.000 2.545 134 G HA2 -0.023 3.938 3.960 0.001 0.000 0.279 134 G HA3 -0.023 3.938 3.960 0.001 0.000 0.279 134 G C -0.426 174.153 174.900 -0.536 0.000 1.131 134 G CA -0.117 44.462 45.100 -0.868 0.000 1.100 134 G HN 0.976 nan 8.290 nan 0.000 0.525 135 V N -2.620 117.085 119.914 -0.348 0.000 3.130 135 V HA 1.020 5.140 4.120 0.001 0.000 0.310 135 V C -0.065 176.036 176.094 0.012 0.000 1.158 135 V CA -0.147 62.137 62.300 -0.025 0.000 1.029 135 V CB 2.048 33.881 31.823 0.016 0.000 1.057 135 V HN 1.590 nan 8.190 nan 0.000 0.436 136 T N -0.083 114.591 114.554 0.199 0.000 2.894 136 T HA 0.690 5.041 4.350 0.001 0.000 0.309 136 T C 0.844 175.649 174.700 0.174 0.000 1.208 136 T CA 0.295 62.538 62.100 0.238 0.000 1.016 136 T CB 1.815 71.014 68.868 0.552 0.000 1.192 136 T HN 1.744 nan 8.240 nan 0.000 0.491 137 A N 2.125 125.022 122.820 0.127 0.000 2.019 137 A HA 0.287 4.608 4.320 0.001 0.000 0.219 137 A C 2.409 180.042 177.584 0.081 0.000 1.164 137 A CA 1.954 54.040 52.037 0.081 0.000 0.644 137 A CB -1.090 17.943 19.000 0.055 0.000 0.805 137 A HN 1.291 nan 8.150 nan 0.000 0.449 138 A N -1.833 121.055 122.820 0.114 0.000 2.121 138 A HA 0.043 4.364 4.320 0.001 0.000 0.218 138 A C 1.055 178.676 177.584 0.063 0.000 1.154 138 A CA 1.202 53.285 52.037 0.076 0.000 0.679 138 A CB -0.633 18.391 19.000 0.041 0.000 0.795 138 A HN 0.566 nan 8.150 nan 0.000 0.458 139 c N 1.255 119.903 118.600 0.080 0.000 3.273 139 c HA 0.384 4.955 4.570 0.001 0.000 0.227 139 c C -2.670 171.439 174.090 0.031 0.000 1.409 139 c CA -1.652 54.664 56.329 -0.021 0.000 1.516 139 c CB 0.083 42.495 42.510 -0.162 0.000 1.853 139 c HN 0.379 nan 8.230 nan 0.000 0.472 140 P HA 0.160 nan 4.420 nan 0.000 0.284 140 P C -0.859 176.504 177.300 0.105 0.000 1.253 140 P CA 0.527 63.666 63.100 0.065 0.000 0.800 140 P CB 0.745 32.467 31.700 0.037 0.000 0.961 141 H N 2.462 121.536 119.070 0.007 0.000 2.658 141 H HA 0.372 4.929 4.556 0.001 0.000 0.337 141 H C -0.050 175.283 175.328 0.009 0.000 1.009 141 H CA -0.400 55.652 56.048 0.006 0.000 1.231 141 H CB 1.390 31.159 29.762 0.011 0.000 1.508 141 H HN 0.666 nan 8.280 nan 0.000 0.517 142 A N 3.245 125.769 122.820 -0.494 0.000 2.415 142 A HA -0.202 4.119 4.320 0.001 0.000 0.292 142 A C 1.542 179.039 177.584 -0.145 0.000 1.452 142 A CA 1.564 53.388 52.037 -0.355 0.000 0.750 142 A CB -2.159 16.560 19.000 -0.469 0.000 1.099 142 A HN 1.850 nan 8.150 nan 0.000 0.391 143 G N -2.752 105.996 108.800 -0.087 0.000 2.203 143 G HA2 0.220 4.181 3.960 0.001 0.000 0.263 143 G HA3 0.220 4.181 3.960 0.001 0.000 0.263 143 G C 0.604 175.494 174.900 -0.017 0.000 1.012 143 G CA 1.412 46.488 45.100 -0.040 0.000 0.749 143 G HN 2.714 nan 8.290 nan 0.000 0.512 144 A N -0.823 121.996 122.820 -0.002 0.000 2.454 144 A HA 0.801 5.121 4.320 0.001 0.000 0.302 144 A C 0.107 177.721 177.584 0.050 0.000 1.079 144 A CA -0.627 51.424 52.037 0.023 0.000 0.731 144 A CB 1.077 20.095 19.000 0.030 0.000 1.299 144 A HN 0.300 nan 8.150 nan 0.000 0.413 145 K N 0.994 121.423 120.400 0.047 0.000 2.416 145 K HA 0.380 4.700 4.320 0.001 0.000 0.283 145 K C 0.212 176.866 176.600 0.090 0.000 1.037 145 K CA 0.341 56.667 56.287 0.064 0.000 0.995 145 K CB 0.742 33.267 32.500 0.040 0.000 0.938 145 K HN 0.654 nan 8.250 nan 0.000 0.475 146 S N 2.570 118.346 115.700 0.126 0.000 3.331 146 S HA 0.738 5.209 4.470 0.001 0.000 0.316 146 S C -1.833 172.923 174.600 0.259 0.000 1.104 146 S CA -0.705 57.590 58.200 0.159 0.000 0.977 146 S CB 0.640 63.926 63.200 0.144 0.000 1.370 146 S HN 0.454 nan 8.310 nan 0.000 0.731 147 F N -0.082 119.870 119.950 0.003 0.000 2.799 147 F HA 0.488 5.016 4.527 0.001 0.000 0.316 147 F C -1.918 173.844 175.800 -0.063 0.000 1.155 147 F CA -1.058 56.923 58.000 -0.030 0.000 0.916 147 F CB 0.297 39.382 39.000 0.140 0.000 1.294 147 F HN 0.661 nan 8.300 nan 0.000 0.447 148 Y N 3.898 123.736 120.300 -0.769 0.000 2.904 148 Y HA 0.053 4.604 4.550 0.001 0.000 0.336 148 Y C 1.487 177.277 175.900 -0.184 0.000 1.263 148 Y CA 0.130 57.922 58.100 -0.513 0.000 1.547 148 Y CB 0.248 38.274 38.460 -0.722 0.000 1.272 148 Y HN 0.358 nan 8.280 nan 0.000 0.596 149 K N 1.608 122.040 120.400 0.053 0.000 2.148 149 K HA -0.092 4.229 4.320 0.001 0.000 0.204 149 K C 0.842 177.561 176.600 0.200 0.000 1.050 149 K CA 0.950 57.296 56.287 0.099 0.000 0.942 149 K CB -0.134 32.369 32.500 0.004 0.000 0.724 149 K HN 0.654 nan 8.250 nan 0.000 0.446 150 N N 0.442 119.234 118.700 0.154 0.000 2.461 150 N HA 0.048 4.789 4.740 0.001 0.000 0.188 150 N C 0.226 175.823 175.510 0.145 0.000 1.134 150 N CA 0.324 53.493 53.050 0.197 0.000 0.878 150 N CB 0.400 38.965 38.487 0.129 0.000 0.972 150 N HN 0.137 nan 8.380 nan 0.000 0.456 151 L N 0.322 121.656 121.223 0.184 0.000 2.354 151 L HA 0.563 4.903 4.340 0.001 0.000 0.264 151 L C -0.556 176.574 176.870 0.432 0.000 1.008 151 L CA -0.744 54.249 54.840 0.254 0.000 0.819 151 L CB 2.550 44.752 42.059 0.238 0.000 1.339 151 L HN -0.240 nan 8.230 nan 0.000 0.420 152 I N 0.972 121.710 120.570 0.281 0.000 2.389 152 I HA 0.177 4.347 4.170 0.001 0.000 0.288 152 I C -1.025 175.120 176.117 0.047 0.000 0.999 152 I CA -0.248 61.150 61.300 0.162 0.000 1.129 152 I CB 1.945 39.949 38.000 0.006 0.000 1.288 152 I HN 0.582 nan 8.210 nan 0.000 0.444 153 W N 9.010 130.053 121.300 -0.428 0.000 2.081 153 W HA 0.320 4.980 4.660 0.001 0.000 0.433 153 W C -0.680 175.629 176.519 -0.350 0.000 0.876 153 W CA -1.090 55.905 57.345 -0.582 0.000 1.631 153 W CB -0.178 28.562 29.460 -1.199 0.000 1.757 153 W HN 0.331 nan 8.180 nan 0.000 0.298 154 L N 4.990 126.224 121.223 0.018 0.000 2.499 154 L HA 0.084 4.424 4.340 0.001 0.000 0.273 154 L C 0.397 177.376 176.870 0.180 0.000 1.195 154 L CA 0.184 54.977 54.840 -0.079 0.000 0.882 154 L CB 0.230 42.053 42.059 -0.393 0.000 1.133 154 L HN -0.089 nan 8.230 nan 0.000 0.483 155 V N 3.529 123.484 119.914 0.067 0.000 3.102 155 V HA 0.279 4.400 4.120 0.001 0.000 0.312 155 V C -0.409 175.777 176.094 0.153 0.000 1.135 155 V CA -1.092 61.248 62.300 0.067 0.000 1.022 155 V CB 2.543 34.195 31.823 -0.286 0.000 1.056 155 V HN 0.807 nan 8.190 nan 0.000 0.436 156 K N 2.331 122.848 120.400 0.196 0.000 2.489 156 K HA 0.083 4.404 4.320 0.001 0.000 0.278 156 K C -0.279 176.334 176.600 0.020 0.000 1.000 156 K CA 0.113 56.502 56.287 0.170 0.000 1.012 156 K CB 0.485 33.084 32.500 0.165 0.000 0.903 156 K HN 0.505 nan 8.250 nan 0.000 0.485 157 K N 2.927 123.311 120.400 -0.027 0.000 2.184 157 K HA 0.101 4.421 4.320 0.001 0.000 0.259 157 K C -0.307 176.266 176.600 -0.045 0.000 1.119 157 K CA 0.224 56.477 56.287 -0.057 0.000 0.991 157 K CB -0.219 32.220 32.500 -0.102 0.000 1.522 157 K HN 0.914 nan 8.250 nan 0.000 0.405 158 G N 4.902 113.681 108.800 -0.035 0.000 2.274 158 G HA2 -0.282 3.679 3.960 0.001 0.000 0.251 158 G HA3 -0.282 3.679 3.960 0.001 0.000 0.251 158 G C -0.026 174.864 174.900 -0.016 0.000 0.836 158 G CA 0.369 45.452 45.100 -0.028 0.000 1.246 158 G HN 1.024 nan 8.290 nan 0.000 0.355 159 N N -2.110 116.587 118.700 -0.005 0.000 2.708 159 N HA -0.220 4.521 4.740 0.001 0.000 0.251 159 N C 0.211 175.740 175.510 0.031 0.000 1.123 159 N CA 1.799 54.856 53.050 0.013 0.000 0.739 159 N CB -1.179 37.310 38.487 0.005 0.000 1.113 159 N HN 1.156 nan 8.380 nan 0.000 0.561 160 S N -0.123 115.596 115.700 0.032 0.000 2.779 160 S HA 0.424 4.895 4.470 0.001 0.000 0.293 160 S C -1.444 173.195 174.600 0.066 0.000 1.150 160 S CA -0.573 57.647 58.200 0.034 0.000 1.057 160 S CB 0.704 63.889 63.200 -0.025 0.000 1.021 160 S HN 0.278 nan 8.310 nan 0.000 0.485 161 Y N 7.418 127.739 120.300 0.035 0.000 2.837 161 Y HA 0.433 4.983 4.550 0.001 0.000 0.356 161 Y C -2.345 173.625 175.900 0.117 0.000 1.035 161 Y CA -2.123 56.051 58.100 0.123 0.000 1.165 161 Y CB 0.843 39.425 38.460 0.204 0.000 1.147 161 Y HN 0.466 nan 8.280 nan 0.000 0.628 162 P HA -0.005 nan 4.420 nan 0.000 0.270 162 P C -0.594 176.852 177.300 0.243 0.000 1.223 162 P CA -0.332 62.822 63.100 0.089 0.000 0.785 162 P CB 1.045 32.711 31.700 -0.056 0.000 0.923 163 K N 1.862 122.380 120.400 0.197 0.000 2.472 163 K HA 0.053 4.374 4.320 0.001 0.000 0.280 163 K C -0.159 176.556 176.600 0.191 0.000 1.028 163 K CA -0.225 56.175 56.287 0.188 0.000 1.045 163 K CB -0.296 32.291 32.500 0.144 0.000 0.902 163 K HN 0.380 nan 8.250 nan 0.000 0.478 164 L N 1.347 122.673 121.223 0.172 0.000 2.322 164 L HA 0.542 4.882 4.340 0.001 0.000 0.279 164 L C -0.485 176.463 176.870 0.131 0.000 1.036 164 L CA -0.092 54.837 54.840 0.149 0.000 0.807 164 L CB 2.053 44.121 42.059 0.016 0.000 1.226 164 L HN 0.463 nan 8.230 nan 0.000 0.433 165 S N 2.055 117.841 115.700 0.143 0.000 2.776 165 S HA 0.696 5.166 4.470 0.001 0.000 0.284 165 S C -1.008 173.657 174.600 0.107 0.000 1.160 165 S CA -0.624 57.655 58.200 0.132 0.000 1.051 165 S CB 0.411 63.678 63.200 0.111 0.000 1.037 165 S HN 0.829 nan 8.310 nan 0.000 0.485 166 K N 2.370 122.840 120.400 0.117 0.000 2.535 166 K HA 0.672 4.992 4.320 0.001 0.000 0.250 166 K C -1.114 175.587 176.600 0.169 0.000 0.948 166 K CA -0.263 56.032 56.287 0.013 0.000 0.796 166 K CB 1.942 34.279 32.500 -0.272 0.000 1.216 166 K HN 0.454 nan 8.250 nan 0.000 0.432 167 S N 2.145 117.989 115.700 0.240 0.000 2.621 167 S HA 0.572 5.042 4.470 0.001 0.000 0.302 167 S C -1.830 173.106 174.600 0.560 0.000 1.093 167 S CA -0.543 57.882 58.200 0.374 0.000 1.017 167 S CB 0.694 64.023 63.200 0.216 0.000 1.077 167 S HN 0.494 nan 8.310 nan 0.000 0.517 168 Y N 1.468 121.985 120.300 0.361 0.000 2.457 168 Y HA 0.537 5.088 4.550 0.001 0.000 0.343 168 Y C -0.178 175.811 175.900 0.148 0.000 0.994 168 Y CA -0.772 57.464 58.100 0.227 0.000 1.031 168 Y CB 0.718 39.241 38.460 0.105 0.000 1.246 168 Y HN 0.618 nan 8.280 nan 0.000 0.449 169 I N 2.770 122.948 120.570 -0.652 0.000 3.708 169 I HA 0.032 4.202 4.170 0.001 0.000 0.302 169 I C 0.114 175.827 176.117 -0.674 0.000 1.255 169 I CA 0.316 61.313 61.300 -0.505 0.000 1.362 169 I CB 0.106 37.974 38.000 -0.219 0.000 1.100 169 I HN 0.736 nan 8.210 nan 0.000 0.434 170 N N 2.399 120.363 118.700 -1.226 0.000 2.681 170 N HA -0.156 4.584 4.740 0.001 0.000 0.265 170 N C 0.502 175.874 175.510 -0.231 0.000 1.157 170 N CA 0.809 53.571 53.050 -0.480 0.000 0.674 170 N CB -0.696 37.707 38.487 -0.141 0.000 0.887 170 N HN 0.594 nan 8.380 nan 0.000 0.557 171 D N -0.632 119.649 120.400 -0.199 0.000 2.317 171 D HA -0.107 4.533 4.640 0.001 0.000 0.211 171 D C 0.174 176.420 176.300 -0.090 0.000 0.966 171 D CA 0.534 54.463 54.000 -0.118 0.000 0.876 171 D CB 0.221 40.964 40.800 -0.096 0.000 0.927 171 D HN 0.325 nan 8.370 nan 0.000 0.519 172 K N 0.672 121.015 120.400 -0.094 0.000 2.187 172 K HA 0.293 4.613 4.320 0.001 0.000 0.247 172 K C 1.060 177.642 176.600 -0.030 0.000 1.019 172 K CA -0.039 56.203 56.287 -0.074 0.000 0.893 172 K CB 0.609 33.063 32.500 -0.078 0.000 1.025 172 K HN 0.107 nan 8.250 nan 0.000 0.500 173 G N 1.057 109.849 108.800 -0.014 0.000 4.098 173 G HA2 0.145 4.106 3.960 0.001 0.000 0.300 173 G HA3 0.145 4.106 3.960 0.001 0.000 0.300 173 G C -0.257 174.654 174.900 0.019 0.000 1.187 173 G CA -0.319 44.781 45.100 0.000 0.000 0.964 173 G HN 0.523 nan 8.290 nan 0.000 0.559 174 K N -1.023 119.399 120.400 0.036 0.000 2.579 174 K HA 0.407 4.727 4.320 0.001 0.000 0.284 174 K C -0.969 175.691 176.600 0.100 0.000 0.990 174 K CA -1.018 55.305 56.287 0.060 0.000 0.880 174 K CB 1.537 34.070 32.500 0.055 0.000 1.488 174 K HN -0.036 nan 8.250 nan 0.000 0.425 175 E N 0.785 121.055 120.200 0.117 0.000 2.568 175 E HA 0.011 4.362 4.350 0.001 0.000 0.262 175 E C -0.842 175.889 176.600 0.218 0.000 0.961 175 E CA 0.225 56.722 56.400 0.163 0.000 0.945 175 E CB 0.756 30.552 29.700 0.160 0.000 0.924 175 E HN 0.243 nan 8.360 nan 0.000 0.467 176 V N 5.117 125.194 119.914 0.271 0.000 2.409 176 V HA 0.141 4.262 4.120 0.001 0.000 0.291 176 V C -0.532 175.772 176.094 0.349 0.000 1.020 176 V CA -0.745 61.767 62.300 0.353 0.000 0.848 176 V CB 1.451 33.559 31.823 0.475 0.000 0.990 176 V HN 0.458 nan 8.190 nan 0.000 0.430 177 L N 7.959 129.398 121.223 0.360 0.000 2.325 177 L HA 0.502 4.842 4.340 0.001 0.000 0.284 177 L C -0.311 176.772 176.870 0.354 0.000 1.089 177 L CA 0.612 55.683 54.840 0.385 0.000 0.836 177 L CB 0.948 43.230 42.059 0.372 0.000 1.184 177 L HN 0.432 nan 8.230 nan 0.000 0.444 178 V N 6.578 126.724 119.914 0.386 0.000 2.483 178 V HA 0.523 4.643 4.120 0.001 0.000 0.295 178 V C -0.027 176.363 176.094 0.494 0.000 1.035 178 V CA -0.553 61.977 62.300 0.383 0.000 0.896 178 V CB 1.565 33.663 31.823 0.459 0.000 0.986 178 V HN 0.620 nan 8.190 nan 0.000 0.447 179 L N 4.416 125.885 121.223 0.410 0.000 2.370 179 L HA 0.814 5.155 4.340 0.001 0.000 0.266 179 L C -0.648 176.453 176.870 0.386 0.000 1.002 179 L CA -0.108 54.898 54.840 0.277 0.000 0.818 179 L CB 1.987 44.130 42.059 0.140 0.000 1.325 179 L HN 0.897 nan 8.230 nan 0.000 0.418 180 W N 0.858 122.212 121.300 0.090 0.000 3.003 180 W HA 0.929 5.589 4.660 0.001 0.000 0.362 180 W C -0.750 175.744 176.519 -0.041 0.000 1.213 180 W CA -1.160 56.202 57.345 0.029 0.000 1.157 180 W CB 1.193 30.743 29.460 0.151 0.000 1.493 180 W HN 0.627 nan 8.180 nan 0.000 0.589 181 G N 0.919 109.767 108.800 0.081 0.000 2.612 181 G HA2 0.692 4.652 3.960 0.001 0.000 0.298 181 G HA3 0.692 4.652 3.960 0.001 0.000 0.298 181 G C -2.165 172.630 174.900 -0.175 0.000 1.336 181 G CA -1.034 43.947 45.100 -0.199 0.000 0.953 181 G HN 0.441 nan 8.290 nan 0.000 0.482 182 I N 1.532 121.908 120.570 -0.323 0.000 2.418 182 I HA 0.303 4.473 4.170 0.001 0.000 0.287 182 I C -0.343 175.476 176.117 -0.496 0.000 1.008 182 I CA -0.917 60.139 61.300 -0.408 0.000 1.104 182 I CB 1.471 39.180 38.000 -0.484 0.000 1.264 182 I HN 0.595 nan 8.210 nan 0.000 0.438 183 H N 6.549 125.286 119.070 -0.556 0.000 2.517 183 H HA 0.318 4.875 4.556 0.001 0.000 0.317 183 H C -0.969 174.129 175.328 -0.384 0.000 1.080 183 H CA -0.444 55.330 56.048 -0.456 0.000 1.301 183 H CB 0.860 30.393 29.762 -0.381 0.000 1.425 183 H HN 0.480 nan 8.280 nan 0.000 0.471 184 H N 6.801 125.586 119.070 -0.475 0.000 2.661 184 H HA 0.218 4.774 4.556 0.001 0.000 0.290 184 H C -2.323 172.741 175.328 -0.441 0.000 1.082 184 H CA -1.956 53.889 56.048 -0.338 0.000 1.234 184 H CB 1.167 30.859 29.762 -0.117 0.000 1.387 184 H HN 0.545 nan 8.280 nan 0.000 0.476 185 P HA -0.012 nan 4.420 nan 0.000 0.274 185 P C 0.991 178.335 177.300 0.073 0.000 1.246 185 P CA -0.183 62.891 63.100 -0.043 0.000 0.795 185 P CB 1.008 32.770 31.700 0.103 0.000 1.006 186 S N -0.785 114.993 115.700 0.129 0.000 2.406 186 S HA 0.019 4.490 4.470 0.001 0.000 0.224 186 S C 0.850 175.496 174.600 0.077 0.000 1.030 186 S CA 1.004 59.263 58.200 0.099 0.000 0.958 186 S CB -1.063 62.200 63.200 0.105 0.000 0.811 186 S HN 0.665 nan 8.310 nan 0.000 0.489 187 T N -1.598 113.006 114.554 0.083 0.000 2.907 187 T HA 0.608 4.959 4.350 0.001 0.000 0.290 187 T C 0.695 175.437 174.700 0.069 0.000 1.066 187 T CA -0.283 61.857 62.100 0.065 0.000 1.012 187 T CB 1.606 70.508 68.868 0.057 0.000 1.184 187 T HN -0.004 nan 8.240 nan 0.000 0.522 188 S N 0.251 115.984 115.700 0.056 0.000 2.428 188 S HA 0.080 4.550 4.470 0.001 0.000 0.230 188 S C 2.397 177.028 174.600 0.052 0.000 1.014 188 S CA 0.592 58.825 58.200 0.055 0.000 0.957 188 S CB -0.771 62.455 63.200 0.043 0.000 0.784 188 S HN 0.901 nan 8.310 nan 0.000 0.499 189 A N 2.076 124.922 122.820 0.043 0.000 1.902 189 A HA -0.167 4.154 4.320 0.001 0.000 0.217 189 A C 1.935 179.537 177.584 0.030 0.000 1.181 189 A CA 1.839 53.895 52.037 0.032 0.000 0.623 189 A CB -0.805 18.212 19.000 0.027 0.000 0.818 189 A HN 0.406 nan 8.150 nan 0.000 0.443 190 D N -1.241 119.190 120.400 0.052 0.000 2.117 190 D HA -0.165 4.476 4.640 0.001 0.000 0.198 190 D C 2.111 178.447 176.300 0.061 0.000 0.982 190 D CA 1.510 55.548 54.000 0.063 0.000 0.828 190 D CB -0.134 40.742 40.800 0.126 0.000 0.967 190 D HN 0.472 nan 8.370 nan 0.000 0.464 191 Q N 0.067 119.935 119.800 0.114 0.000 2.170 191 Q HA -0.178 4.162 4.340 0.001 0.000 0.203 191 Q C 1.951 178.014 176.000 0.106 0.000 0.976 191 Q CA 1.473 57.389 55.803 0.187 0.000 0.858 191 Q CB -0.246 28.589 28.738 0.162 0.000 0.907 191 Q HN 0.217 nan 8.270 nan 0.000 0.433 192 Q N -0.340 119.488 119.800 0.047 0.000 2.096 192 Q HA -0.096 4.245 4.340 0.001 0.000 0.197 192 Q C 2.088 178.069 176.000 -0.032 0.000 0.964 192 Q CA 1.774 57.590 55.803 0.021 0.000 0.838 192 Q CB -0.190 28.561 28.738 0.022 0.000 0.906 192 Q HN 0.580 nan 8.270 nan 0.000 0.444 193 S N 0.354 116.016 115.700 -0.063 0.000 2.368 193 S HA -0.116 4.354 4.470 0.001 0.000 0.225 193 S C 1.961 176.435 174.600 -0.209 0.000 1.030 193 S CA 0.998 59.132 58.200 -0.109 0.000 0.999 193 S CB -0.262 62.879 63.200 -0.097 0.000 0.844 193 S HN 0.252 nan 8.310 nan 0.000 0.459 194 L N -0.183 120.818 121.223 -0.370 0.000 2.102 194 L HA 0.252 4.592 4.340 0.001 0.000 0.202 194 L C 1.812 178.270 176.870 -0.687 0.000 1.076 194 L CA 1.467 55.862 54.840 -0.740 0.000 0.761 194 L CB -1.465 39.813 42.059 -1.301 0.000 0.921 194 L HN 0.414 nan 8.230 nan 0.000 0.444 195 Y N -2.200 118.098 120.300 -0.004 0.000 2.453 195 Y HA 0.225 4.776 4.550 0.001 0.000 0.247 195 Y C 1.876 177.764 175.900 -0.020 0.000 1.124 195 Y CA -0.018 58.036 58.100 -0.077 0.000 1.243 195 Y CB 0.003 38.288 38.460 -0.292 0.000 1.213 195 Y HN 0.124 nan 8.280 nan 0.000 0.523 196 Q N 0.535 120.394 119.800 0.098 0.000 2.234 196 Q HA -0.385 3.956 4.340 0.001 0.000 0.178 196 Q C 1.089 177.134 176.000 0.076 0.000 2.907 196 Q CA 2.400 58.251 55.803 0.080 0.000 0.208 196 Q CB -1.607 27.188 28.738 0.094 0.000 0.209 196 Q HN 0.398 nan 8.270 nan 0.000 0.389 197 N N 0.433 119.180 118.700 0.079 0.000 2.132 197 N HA -0.178 4.562 4.740 0.001 0.000 0.191 197 N C 1.465 177.001 175.510 0.043 0.000 1.015 197 N CA 3.256 56.338 53.050 0.053 0.000 0.864 197 N CB -0.659 37.846 38.487 0.030 0.000 1.006 197 N HN 0.975 nan 8.380 nan 0.000 0.430 198 A N -0.262 122.586 122.820 0.046 0.000 1.345 198 A HA -0.296 4.024 4.320 0.001 0.000 0.221 198 A C 0.384 177.989 177.584 0.035 0.000 0.422 198 A CA 1.556 53.620 52.037 0.045 0.000 1.098 198 A CB -1.983 17.042 19.000 0.043 0.000 1.468 198 A HN 0.450 nan 8.150 nan 0.000 0.722 199 D N 0.747 121.169 120.400 0.037 0.000 2.454 199 D HA 0.566 5.207 4.640 0.001 0.000 0.225 199 D C 0.128 176.458 176.300 0.049 0.000 1.081 199 D CA 0.956 54.984 54.000 0.046 0.000 0.864 199 D CB 0.672 41.505 40.800 0.055 0.000 1.040 199 D HN 0.829 nan 8.370 nan 0.000 0.517 200 T N 0.413 114.980 114.554 0.022 0.000 2.930 200 T HA 0.721 5.072 4.350 0.001 0.000 0.290 200 T C -0.629 174.105 174.700 0.056 0.000 1.052 200 T CA -0.879 61.197 62.100 -0.039 0.000 1.017 200 T CB 1.276 70.018 68.868 -0.210 0.000 1.137 200 T HN 0.347 nan 8.240 nan 0.000 0.511 201 Y N -1.468 118.812 120.300 -0.033 0.000 2.615 201 Y HA 0.821 5.372 4.550 0.001 0.000 0.341 201 Y C -1.897 174.022 175.900 0.032 0.000 1.089 201 Y CA -1.600 56.510 58.100 0.017 0.000 1.049 201 Y CB 1.010 39.494 38.460 0.041 0.000 1.296 201 Y HN 0.579 nan 8.280 nan 0.000 0.470 202 V N 2.720 122.754 119.914 0.201 0.000 2.789 202 V HA 0.527 4.648 4.120 0.001 0.000 0.311 202 V C -1.509 174.863 176.094 0.462 0.000 1.073 202 V CA -0.800 61.613 62.300 0.187 0.000 0.921 202 V CB 1.939 33.829 31.823 0.113 0.000 1.009 202 V HN 0.786 nan 8.190 nan 0.000 0.426 203 F N 4.103 124.190 119.950 0.228 0.000 2.547 203 F HA 0.822 5.349 4.527 0.001 0.000 0.316 203 F C -0.882 174.892 175.800 -0.043 0.000 1.121 203 F CA -0.516 57.560 58.000 0.127 0.000 0.911 203 F CB 1.890 40.964 39.000 0.123 0.000 1.179 203 F HN 0.287 nan 8.300 nan 0.000 0.443 204 V N 4.441 123.774 119.914 -0.968 0.000 2.540 204 V HA 0.901 5.022 4.120 0.001 0.000 0.302 204 V C -0.146 175.284 176.094 -1.107 0.000 1.035 204 V CA -0.586 61.083 62.300 -1.052 0.000 0.873 204 V CB 1.412 32.534 31.823 -1.169 0.000 0.992 204 V HN 1.034 nan 8.190 nan 0.000 0.428 205 G N 2.029 110.446 108.800 -0.639 0.000 2.753 205 G HA2 0.673 4.634 3.960 0.001 0.000 0.295 205 G HA3 0.673 4.634 3.960 0.001 0.000 0.295 205 G C -0.623 174.252 174.900 -0.042 0.000 1.437 205 G CA 0.213 45.187 45.100 -0.209 0.000 1.094 205 G HN 0.973 nan 8.290 nan 0.000 0.540 206 S N 0.175 115.901 115.700 0.043 0.000 3.081 206 S HA 0.669 5.140 4.470 0.001 0.000 0.316 206 S C 1.116 175.766 174.600 0.083 0.000 1.089 206 S CA 0.228 58.471 58.200 0.073 0.000 0.897 206 S CB 1.262 64.519 63.200 0.096 0.000 1.358 206 S HN 0.406 nan 8.310 nan 0.000 0.678 207 S N 0.159 115.907 115.700 0.080 0.000 2.458 207 S HA 0.223 4.694 4.470 0.001 0.000 0.223 207 S C 1.839 176.477 174.600 0.064 0.000 1.019 207 S CA 0.012 58.251 58.200 0.064 0.000 0.937 207 S CB -0.269 62.964 63.200 0.055 0.000 0.788 207 S HN 0.449 nan 8.310 nan 0.000 0.511 208 R N -0.381 120.171 120.500 0.088 0.000 2.072 208 R HA 0.252 4.593 4.340 0.001 0.000 0.214 208 R C 0.377 176.727 176.300 0.082 0.000 1.168 208 R CA 0.259 56.410 56.100 0.085 0.000 1.020 208 R CB -0.598 29.769 30.300 0.111 0.000 0.914 208 R HN 0.370 nan 8.270 nan 0.000 0.449 209 Y N 0.954 121.251 120.300 -0.005 0.000 2.336 209 Y HA 0.153 4.703 4.550 0.001 0.000 0.331 209 Y C -0.193 175.649 175.900 -0.097 0.000 1.211 209 Y CA 0.472 58.549 58.100 -0.039 0.000 1.346 209 Y CB 1.000 39.453 38.460 -0.012 0.000 1.271 209 Y HN -0.077 nan 8.280 nan 0.000 0.538 210 S N 5.216 120.639 115.700 -0.462 0.000 2.590 210 S HA 0.449 4.920 4.470 0.001 0.000 0.286 210 S C -1.795 172.454 174.600 -0.585 0.000 1.147 210 S CA -0.871 57.114 58.200 -0.359 0.000 0.963 210 S CB 0.450 63.614 63.200 -0.060 0.000 1.124 210 S HN 0.712 nan 8.310 nan 0.000 0.458 211 K N 3.028 123.010 120.400 -0.696 0.000 2.575 211 K HA 0.337 4.657 4.320 0.001 0.000 0.255 211 K C -1.788 174.342 176.600 -0.783 0.000 0.953 211 K CA -0.570 55.288 56.287 -0.716 0.000 0.840 211 K CB 1.410 33.369 32.500 -0.901 0.000 1.303 211 K HN 0.523 nan 8.250 nan 0.000 0.438 212 K N 4.292 124.451 120.400 -0.402 0.000 2.234 212 K HA 0.365 4.686 4.320 0.001 0.000 0.277 212 K C -1.345 175.060 176.600 -0.325 0.000 1.038 212 K CA -0.494 55.743 56.287 -0.083 0.000 0.888 212 K CB 0.490 33.065 32.500 0.125 0.000 1.091 212 K HN 0.300 nan 8.250 nan 0.000 0.467 213 F N 3.082 123.080 119.950 0.081 0.000 2.420 213 F HA 0.361 4.889 4.527 0.001 0.000 0.342 213 F C 0.190 176.040 175.800 0.084 0.000 1.113 213 F CA -0.792 57.237 58.000 0.049 0.000 1.059 213 F CB 1.490 40.481 39.000 -0.016 0.000 1.128 213 F HN 0.282 nan 8.300 nan 0.000 0.475 214 K N 4.880 125.432 120.400 0.253 0.000 2.394 214 K HA 0.482 4.802 4.320 0.001 0.000 0.260 214 K C -2.857 173.869 176.600 0.211 0.000 0.967 214 K CA -2.325 54.071 56.287 0.182 0.000 0.855 214 K CB 1.140 33.715 32.500 0.124 0.000 1.101 214 K HN 0.106 nan 8.250 nan 0.000 0.433 215 P HA 0.032 nan 4.420 nan 0.000 0.267 215 P C -1.173 176.262 177.300 0.224 0.000 1.205 215 P CA -0.064 63.152 63.100 0.194 0.000 0.765 215 P CB 0.510 32.201 31.700 -0.014 0.000 0.828 216 E N 3.921 124.310 120.200 0.315 0.000 2.035 216 E HA 0.303 4.654 4.350 0.001 0.000 0.271 216 E C -0.342 176.298 176.600 0.067 0.000 0.953 216 E CA -0.569 55.879 56.400 0.079 0.000 0.777 216 E CB 0.358 30.019 29.700 -0.066 0.000 1.104 216 E HN 0.417 nan 8.360 nan 0.000 0.408 217 I N 2.839 123.446 120.570 0.062 0.000 2.421 217 I HA 0.309 4.479 4.170 0.001 0.000 0.291 217 I C 0.095 176.233 176.117 0.036 0.000 1.089 217 I CA 0.174 61.506 61.300 0.053 0.000 1.354 217 I CB 0.552 38.585 38.000 0.055 0.000 1.413 217 I HN 0.618 nan 8.210 nan 0.000 0.513 218 A N 6.684 129.525 122.820 0.035 0.000 2.605 218 A HA 0.635 4.956 4.320 0.001 0.000 0.294 218 A C -0.888 176.718 177.584 0.037 0.000 1.062 218 A CA -0.608 51.446 52.037 0.028 0.000 0.682 218 A CB 0.868 19.875 19.000 0.012 0.000 1.278 218 A HN 0.530 nan 8.150 nan 0.000 0.410 219 I N 1.855 122.446 120.570 0.035 0.000 2.379 219 I HA 0.286 4.456 4.170 0.001 0.000 0.290 219 I C 0.476 176.611 176.117 0.030 0.000 1.063 219 I CA 0.067 61.390 61.300 0.039 0.000 1.351 219 I CB 0.602 38.623 38.000 0.035 0.000 1.410 219 I HN 0.584 nan 8.210 nan 0.000 0.505 220 R N 7.287 127.807 120.500 0.033 0.000 2.598 220 R HA 0.449 4.789 4.340 0.001 0.000 0.279 220 R C -2.482 173.831 176.300 0.021 0.000 0.984 220 R CA -1.764 54.350 56.100 0.024 0.000 0.999 220 R CB 0.360 30.676 30.300 0.027 0.000 1.114 220 R HN 0.244 nan 8.270 nan 0.000 0.493 221 P HA -0.034 nan 4.420 nan 0.000 0.259 221 P C -0.968 176.337 177.300 0.008 0.000 1.211 221 P CA -0.037 63.071 63.100 0.012 0.000 0.810 221 P CB 0.268 31.974 31.700 0.010 0.000 0.815 222 K N 3.198 123.603 120.400 0.008 0.000 2.327 222 K HA -0.078 4.242 4.320 0.001 0.000 0.249 222 K C -0.658 175.935 176.600 -0.011 0.000 1.244 222 K CA 0.457 56.745 56.287 0.000 0.000 1.253 222 K CB -0.408 32.095 32.500 0.005 0.000 0.748 222 K HN 0.181 nan 8.250 nan 0.000 0.518 223 V N 6.409 126.306 119.914 -0.029 0.000 2.370 223 V HA 0.261 4.382 4.120 0.001 0.000 0.283 223 V C 0.406 176.465 176.094 -0.059 0.000 1.023 223 V CA -0.689 61.590 62.300 -0.035 0.000 0.857 223 V CB 1.355 33.161 31.823 -0.028 0.000 0.985 223 V HN 0.924 nan 8.190 nan 0.000 0.443 224 R N 3.574 124.052 120.500 -0.036 0.000 3.188 224 R HA -0.217 4.123 4.340 0.001 0.000 0.247 224 R C 0.554 176.830 176.300 -0.039 0.000 0.918 224 R CA 0.778 56.858 56.100 -0.034 0.000 0.629 224 R CB -1.150 29.127 30.300 -0.038 0.000 1.087 224 R HN 0.990 nan 8.270 nan 0.000 0.462 225 D N -0.627 119.760 120.400 -0.022 0.000 3.079 225 D HA -0.159 4.482 4.640 0.001 0.000 0.214 225 D C -0.762 175.530 176.300 -0.013 0.000 1.145 225 D CA 1.743 55.739 54.000 -0.007 0.000 0.958 225 D CB -0.128 40.677 40.800 0.008 0.000 1.117 225 D HN 0.468 nan 8.370 nan 0.000 0.416 226 Q N 0.203 119.968 119.800 -0.058 0.000 2.368 226 Q HA 0.351 4.691 4.340 0.001 0.000 0.263 226 Q C 0.819 176.806 176.000 -0.021 0.000 1.009 226 Q CA -0.268 55.489 55.803 -0.076 0.000 0.818 226 Q CB 1.270 29.813 28.738 -0.326 0.000 1.239 226 Q HN 0.338 nan 8.270 nan 0.000 0.464 227 E N 1.222 121.449 120.200 0.044 0.000 2.435 227 E HA 0.060 4.411 4.350 0.001 0.000 0.195 227 E C 0.696 177.351 176.600 0.091 0.000 1.029 227 E CA 0.282 56.716 56.400 0.058 0.000 0.865 227 E CB 0.543 30.280 29.700 0.061 0.000 0.833 227 E HN 0.613 nan 8.360 nan 0.000 0.510 228 G N 0.309 109.203 108.800 0.157 0.000 2.511 228 G HA2 0.463 4.424 3.960 0.001 0.000 0.316 228 G HA3 0.463 4.424 3.960 0.001 0.000 0.316 228 G C -0.183 174.874 174.900 0.262 0.000 1.210 228 G CA -0.569 44.673 45.100 0.236 0.000 0.969 228 G HN -0.121 nan 8.290 nan 0.000 0.492 229 R N -0.847 119.845 120.500 0.321 0.000 2.912 229 R HA 0.584 4.925 4.340 0.001 0.000 0.262 229 R C -1.090 175.462 176.300 0.421 0.000 1.057 229 R CA -0.964 55.342 56.100 0.344 0.000 0.981 229 R CB 2.022 32.429 30.300 0.178 0.000 1.201 229 R HN 0.543 nan 8.270 nan 0.000 0.484 230 M N 2.168 121.924 119.600 0.260 0.000 2.090 230 M HA 0.335 4.816 4.480 0.001 0.000 0.277 230 M C -1.511 174.463 176.300 -0.543 0.000 0.935 230 M CA -0.629 54.582 55.300 -0.148 0.000 0.966 230 M CB 1.328 33.745 32.600 -0.304 0.000 1.635 230 M HN 0.351 nan 8.290 nan 0.000 0.446 231 N N 3.418 121.871 118.700 -0.412 0.000 2.514 231 N HA 0.331 5.072 4.740 0.001 0.000 0.277 231 N C -1.731 173.231 175.510 -0.913 0.000 1.126 231 N CA 0.241 52.987 53.050 -0.508 0.000 0.978 231 N CB 0.580 39.011 38.487 -0.094 0.000 1.106 231 N HN 0.420 nan 8.380 nan 0.000 0.461 232 Y N 1.415 121.323 120.300 -0.654 0.000 2.341 232 Y HA 0.413 4.963 4.550 0.001 0.000 0.337 232 Y C -0.389 174.811 175.900 -1.168 0.000 1.014 232 Y CA -0.595 56.936 58.100 -0.948 0.000 1.111 232 Y CB 0.781 38.391 38.460 -1.416 0.000 1.194 232 Y HN 0.401 nan 8.280 nan 0.000 0.462 233 Y N 2.123 121.920 120.300 -0.839 0.000 2.570 233 Y HA 0.569 5.119 4.550 0.001 0.000 0.345 233 Y C -0.592 174.703 175.900 -1.008 0.000 1.014 233 Y CA -1.590 55.931 58.100 -0.964 0.000 1.063 233 Y CB 2.067 39.662 38.460 -1.441 0.000 1.272 233 Y HN 0.688 nan 8.280 nan 0.000 0.477 234 W N -0.034 120.882 121.300 -0.639 0.000 3.137 234 W HA 0.714 5.375 4.660 0.001 0.000 0.324 234 W C -2.143 174.330 176.519 -0.075 0.000 1.253 234 W CA -0.984 56.173 57.345 -0.314 0.000 1.183 234 W CB 1.576 31.042 29.460 0.009 0.000 1.424 234 W HN 0.575 nan 8.180 nan 0.000 0.566 235 T N 1.727 116.454 114.554 0.289 0.000 2.889 235 T HA 0.536 4.887 4.350 0.001 0.000 0.315 235 T C -1.636 173.321 174.700 0.429 0.000 1.291 235 T CA -0.617 61.610 62.100 0.211 0.000 1.028 235 T CB 1.529 70.466 68.868 0.114 0.000 1.235 235 T HN 0.438 nan 8.240 nan 0.000 0.491 236 L N 3.881 125.331 121.223 0.378 0.000 2.272 236 L HA 0.491 4.831 4.340 0.001 0.000 0.284 236 L C -0.107 176.922 176.870 0.266 0.000 1.045 236 L CA -0.853 54.199 54.840 0.353 0.000 0.842 236 L CB 1.382 43.650 42.059 0.348 0.000 1.224 236 L HN 0.407 nan 8.230 nan 0.000 0.430 237 V N 2.950 123.025 119.914 0.269 0.000 2.446 237 V HA 0.039 4.160 4.120 0.001 0.000 0.276 237 V C 0.602 176.808 176.094 0.188 0.000 1.030 237 V CA -0.428 62.007 62.300 0.224 0.000 1.033 237 V CB 0.545 32.530 31.823 0.269 0.000 0.993 237 V HN 0.594 nan 8.190 nan 0.000 0.477 238 E N 7.175 127.461 120.200 0.142 0.000 2.418 238 E HA 0.189 4.539 4.350 0.001 0.000 0.261 238 E C -2.333 174.316 176.600 0.083 0.000 1.070 238 E CA -1.847 54.619 56.400 0.109 0.000 0.931 238 E CB 0.085 29.838 29.700 0.088 0.000 0.954 238 E HN 0.441 nan 8.360 nan 0.000 0.439 239 P HA 0.006 nan 4.420 nan 0.000 0.262 239 P C 0.469 177.777 177.300 0.012 0.000 1.182 239 P CA 1.352 64.472 63.100 0.035 0.000 0.761 239 P CB 0.440 32.157 31.700 0.029 0.000 0.795 240 G N 1.732 110.520 108.800 -0.019 0.000 2.184 240 G HA2 -0.240 3.720 3.960 0.001 0.000 0.264 240 G HA3 -0.240 3.720 3.960 0.001 0.000 0.264 240 G C 0.188 175.068 174.900 -0.033 0.000 0.975 240 G CA 0.087 45.164 45.100 -0.037 0.000 0.642 240 G HN 0.610 nan 8.290 nan 0.000 0.536 241 D N 0.473 120.866 120.400 -0.011 0.000 2.304 241 D HA 0.472 5.113 4.640 0.001 0.000 0.247 241 D C 0.370 176.664 176.300 -0.011 0.000 1.089 241 D CA -0.286 53.720 54.000 0.011 0.000 0.910 241 D CB 0.747 41.579 40.800 0.053 0.000 1.199 241 D HN 0.259 nan 8.370 nan 0.000 0.426 242 K N 3.283 123.690 120.400 0.012 0.000 2.172 242 K HA 0.408 4.729 4.320 0.001 0.000 0.276 242 K C -0.663 175.990 176.600 0.089 0.000 1.013 242 K CA -0.668 55.637 56.287 0.031 0.000 0.913 242 K CB 0.916 33.440 32.500 0.040 0.000 1.055 242 K HN 0.502 nan 8.250 nan 0.000 0.461 243 I N 3.027 123.693 120.570 0.160 0.000 2.389 243 I HA 0.189 4.360 4.170 0.001 0.000 0.288 243 I C -0.863 175.371 176.117 0.195 0.000 0.999 243 I CA -0.264 61.127 61.300 0.151 0.000 1.129 243 I CB 1.917 40.035 38.000 0.198 0.000 1.288 243 I HN 0.583 nan 8.210 nan 0.000 0.444 244 T N 6.581 121.142 114.554 0.011 0.000 2.855 244 T HA 0.602 4.953 4.350 0.001 0.000 0.281 244 T C -1.218 173.370 174.700 -0.185 0.000 1.007 244 T CA -0.222 61.922 62.100 0.075 0.000 1.009 244 T CB 0.584 69.537 68.868 0.141 0.000 0.983 244 T HN 0.355 nan 8.240 nan 0.000 0.455 245 F N 2.909 122.890 119.950 0.052 0.000 2.577 245 F HA 0.433 4.961 4.527 0.001 0.000 0.344 245 F C 0.294 176.119 175.800 0.041 0.000 1.145 245 F CA -0.827 57.157 58.000 -0.028 0.000 0.996 245 F CB 1.785 40.725 39.000 -0.099 0.000 1.248 245 F HN 0.508 nan 8.300 nan 0.000 0.447 246 E N 2.548 122.889 120.200 0.235 0.000 2.183 246 E HA 0.865 5.215 4.350 0.001 0.000 0.271 246 E C -1.337 175.324 176.600 0.102 0.000 0.919 246 E CA -0.793 55.740 56.400 0.222 0.000 0.781 246 E CB 1.757 31.660 29.700 0.337 0.000 1.140 246 E HN 0.708 nan 8.360 nan 0.000 0.402 247 A N 2.024 124.812 122.820 -0.052 0.000 2.577 247 A HA 0.344 4.665 4.320 0.001 0.000 0.297 247 A C -0.133 177.321 177.584 -0.217 0.000 1.060 247 A CA -0.473 51.406 52.037 -0.263 0.000 0.697 247 A CB 1.352 20.267 19.000 -0.141 0.000 1.281 247 A HN 0.626 nan 8.150 nan 0.000 0.402 248 T N -1.334 112.931 114.554 -0.481 0.000 3.085 248 T HA 0.577 4.927 4.350 0.001 0.000 0.264 248 T C 0.767 175.165 174.700 -0.503 0.000 1.019 248 T CA 0.625 62.581 62.100 -0.240 0.000 0.910 248 T CB 0.003 68.735 68.868 -0.227 0.000 1.059 248 T HN 2.429 nan 8.240 nan 0.000 0.542 249 G N 0.794 109.098 108.800 -0.826 0.000 2.336 249 G HA2 0.349 4.309 3.960 0.001 0.000 0.300 249 G HA3 0.349 4.309 3.960 0.001 0.000 0.300 249 G C -0.634 173.656 174.900 -1.017 0.000 1.375 249 G CA -0.339 43.981 45.100 -1.301 0.000 0.885 249 G HN 0.085 nan 8.290 nan 0.000 0.599 250 N N -2.534 115.212 118.700 -1.591 0.000 2.828 250 N HA -0.189 4.551 4.740 0.001 0.000 0.248 250 N C 0.093 175.329 175.510 -0.456 0.000 1.044 250 N CA 1.203 53.656 53.050 -0.995 0.000 0.851 250 N CB -0.832 37.252 38.487 -0.672 0.000 1.136 250 N HN 0.923 nan 8.380 nan 0.000 0.572 251 L N 0.947 121.972 121.223 -0.330 0.000 2.276 251 L HA 0.455 4.795 4.340 0.001 0.000 0.286 251 L C -0.356 176.426 176.870 -0.147 0.000 1.061 251 L CA -0.625 54.099 54.840 -0.193 0.000 0.807 251 L CB 1.355 43.316 42.059 -0.164 0.000 1.177 251 L HN -0.030 nan 8.230 nan 0.000 0.429 252 V N 6.880 126.716 119.914 -0.129 0.000 2.247 252 V HA 0.231 4.352 4.120 0.001 0.000 0.262 252 V C 0.413 176.495 176.094 -0.020 0.000 1.096 252 V CA -0.592 61.656 62.300 -0.088 0.000 0.895 252 V CB 0.975 32.732 31.823 -0.110 0.000 1.141 252 V HN 0.594 nan 8.190 nan 0.000 0.478 253 V N 8.116 127.937 119.914 -0.155 0.000 2.843 253 V HA 0.189 4.310 4.120 0.001 0.000 0.305 253 V C -1.815 174.231 176.094 -0.081 0.000 1.065 253 V CA -1.119 61.017 62.300 -0.272 0.000 1.116 253 V CB 1.911 33.358 31.823 -0.626 0.000 0.968 253 V HN 0.657 nan 8.190 nan 0.000 0.487 254 P HA 0.246 nan 4.420 nan 0.000 0.272 254 P C -0.067 177.286 177.300 0.088 0.000 1.223 254 P CA -0.054 63.057 63.100 0.019 0.000 0.784 254 P CB 0.676 32.341 31.700 -0.058 0.000 0.923 255 R N 1.264 121.742 120.500 -0.036 0.000 2.302 255 R HA 0.180 4.520 4.340 0.001 0.000 0.187 255 R C -0.272 175.706 176.300 -0.536 0.000 0.904 255 R CA 0.283 56.292 56.100 -0.151 0.000 1.105 255 R CB 0.357 30.614 30.300 -0.073 0.000 1.239 255 R HN 0.401 nan 8.270 nan 0.000 0.620 256 Y N 0.333 120.432 120.300 -0.335 0.000 2.364 256 Y HA 0.637 5.188 4.550 0.001 0.000 0.340 256 Y C 0.037 175.379 175.900 -0.930 0.000 0.975 256 Y CA -0.787 56.934 58.100 -0.632 0.000 1.089 256 Y CB 2.160 40.301 38.460 -0.531 0.000 1.192 256 Y HN 0.165 nan 8.280 nan 0.000 0.454 257 A N 2.524 124.616 122.820 -1.213 0.000 2.312 257 A HA 0.911 5.232 4.320 0.001 0.000 0.310 257 A C -1.804 174.964 177.584 -1.360 0.000 1.139 257 A CA -0.651 50.678 52.037 -1.180 0.000 0.886 257 A CB 0.827 19.200 19.000 -1.045 0.000 1.350 257 A HN 0.579 nan 8.150 nan 0.000 0.479 258 F N -0.133 119.771 119.950 -0.076 0.000 2.659 258 F HA 0.559 5.086 4.527 0.001 0.000 0.342 258 F C 0.572 176.542 175.800 0.284 0.000 1.168 258 F CA -0.530 57.545 58.000 0.126 0.000 1.003 258 F CB 1.500 40.535 39.000 0.059 0.000 1.267 258 F HN 0.631 nan 8.300 nan 0.000 0.463 259 A N 6.400 129.524 122.820 0.505 0.000 2.444 259 A HA 0.662 4.983 4.320 0.001 0.000 0.273 259 A C -0.036 177.686 177.584 0.230 0.000 1.136 259 A CA -0.100 52.130 52.037 0.322 0.000 0.799 259 A CB -0.087 19.021 19.000 0.180 0.000 1.081 259 A HN 0.867 nan 8.150 nan 0.000 0.509 260 M N 0.932 120.641 119.600 0.181 0.000 2.667 260 M HA 0.816 5.296 4.480 0.001 0.000 0.286 260 M C -1.029 175.305 176.300 0.058 0.000 1.270 260 M CA -0.580 54.783 55.300 0.104 0.000 0.826 260 M CB 2.050 34.714 32.600 0.107 0.000 1.743 260 M HN 0.382 nan 8.290 nan 0.000 0.460 261 E N 1.219 121.416 120.200 -0.005 0.000 2.373 261 E HA 0.383 4.733 4.350 0.001 0.000 0.251 261 E C -1.436 175.125 176.600 -0.065 0.000 0.923 261 E CA -0.493 55.897 56.400 -0.018 0.000 0.798 261 E CB 1.665 31.352 29.700 -0.021 0.000 1.303 261 E HN 0.562 nan 8.360 nan 0.000 0.412 262 R N 2.069 122.548 120.500 -0.035 0.000 2.539 262 R HA 0.336 4.676 4.340 0.001 0.000 0.275 262 R C -0.070 176.198 176.300 -0.053 0.000 1.077 262 R CA -0.484 55.583 56.100 -0.054 0.000 1.097 262 R CB 0.504 30.804 30.300 -0.001 0.000 1.018 262 R HN 0.295 nan 8.270 nan 0.000 0.483 263 N N -0.365 118.291 118.700 -0.073 0.000 2.476 263 N HA 0.328 5.068 4.740 0.001 0.000 0.276 263 N C 0.276 175.774 175.510 -0.019 0.000 1.204 263 N CA 0.029 53.050 53.050 -0.050 0.000 0.974 263 N CB 1.254 39.700 38.487 -0.068 0.000 1.204 263 N HN 0.650 nan 8.380 nan 0.000 0.543 264 A N 0.286 123.100 122.820 -0.010 0.000 3.343 264 A HA 0.209 4.530 4.320 0.001 0.000 0.151 264 A C 0.761 178.348 177.584 0.005 0.000 0.831 264 A CA 0.986 53.024 52.037 0.001 0.000 1.197 264 A CB -1.313 17.688 19.000 0.001 0.000 0.961 264 A HN 0.604 nan 8.150 nan 0.000 0.538 265 G N -1.085 107.717 108.800 0.004 0.000 2.448 265 G HA2 0.545 4.505 3.960 0.001 0.000 0.309 265 G HA3 0.545 4.505 3.960 0.001 0.000 0.309 265 G C 0.051 174.952 174.900 0.002 0.000 1.027 265 G CA 0.589 45.690 45.100 0.003 0.000 1.104 265 G HN 1.467 nan 8.290 nan 0.000 0.428 266 G N 0.905 109.726 108.800 0.035 0.000 2.427 266 G HA2 0.434 4.395 3.960 0.001 0.000 0.306 266 G HA3 0.434 4.395 3.960 0.001 0.000 0.306 266 G C -1.609 173.314 174.900 0.038 0.000 1.280 266 G CA -0.885 44.222 45.100 0.012 0.000 0.837 266 G HN 0.512 nan 8.290 nan 0.000 0.482 267 I N 0.740 121.299 120.570 -0.019 0.000 2.354 267 I HA 0.474 4.644 4.170 0.001 0.000 0.292 267 I C -0.065 176.025 176.117 -0.046 0.000 0.989 267 I CA -0.417 60.856 61.300 -0.046 0.000 1.188 267 I CB 1.751 39.680 38.000 -0.119 0.000 1.342 267 I HN 0.287 nan 8.210 nan 0.000 0.457 268 I N 6.976 127.539 120.570 -0.012 0.000 2.312 268 I HA 0.325 4.495 4.170 0.001 0.000 0.290 268 I C -0.531 175.534 176.117 -0.087 0.000 1.008 268 I CA -0.483 60.790 61.300 -0.045 0.000 1.226 268 I CB 1.086 39.093 38.000 0.011 0.000 1.371 268 I HN 0.410 nan 8.210 nan 0.000 0.468 269 I N 6.352 126.865 120.570 -0.096 0.000 2.307 269 I HA 0.229 4.400 4.170 0.001 0.000 0.287 269 I C 0.094 176.162 176.117 -0.081 0.000 1.054 269 I CA 0.468 61.711 61.300 -0.095 0.000 1.218 269 I CB 0.887 38.839 38.000 -0.079 0.000 1.398 269 I HN 0.417 nan 8.210 nan 0.000 0.475 270 S N 3.692 119.348 115.700 -0.073 0.000 2.543 270 S HA 0.311 4.782 4.470 0.001 0.000 0.273 270 S C -0.149 174.451 174.600 -0.001 0.000 1.152 270 S CA -0.676 57.498 58.200 -0.043 0.000 0.910 270 S CB 1.183 64.352 63.200 -0.052 0.000 1.105 270 S HN 0.524 nan 8.310 nan 0.000 0.465 271 D N 2.214 122.621 120.400 0.011 0.000 2.340 271 D HA 0.097 4.738 4.640 0.001 0.000 0.220 271 D C 0.934 177.265 176.300 0.051 0.000 1.039 271 D CA 0.523 54.544 54.000 0.036 0.000 0.866 271 D CB 0.308 41.121 40.800 0.022 0.000 0.913 271 D HN 0.697 nan 8.370 nan 0.000 0.523 272 T N 0.270 114.855 114.554 0.050 0.000 2.907 272 T HA 0.326 4.677 4.350 0.001 0.000 0.298 272 T C -2.531 172.230 174.700 0.101 0.000 1.017 272 T CA -1.446 60.694 62.100 0.067 0.000 1.118 272 T CB 1.934 70.832 68.868 0.050 0.000 0.948 272 T HN -0.171 nan 8.240 nan 0.000 0.531 273 P HA 0.314 nan 4.420 nan 0.000 0.276 273 P C -0.347 177.060 177.300 0.178 0.000 1.244 273 P CA -0.705 62.462 63.100 0.112 0.000 0.801 273 P CB 0.922 32.710 31.700 0.146 0.000 1.006 274 V N 2.837 122.770 119.914 0.031 0.000 2.546 274 V HA 0.332 4.453 4.120 0.001 0.000 0.284 274 V C -0.733 175.314 176.094 -0.079 0.000 1.050 274 V CA 0.178 62.504 62.300 0.043 0.000 0.981 274 V CB -0.051 31.772 31.823 -0.001 0.000 0.990 274 V HN 0.572 nan 8.190 nan 0.000 0.474 275 H N 2.952 122.023 119.070 0.002 0.000 2.907 275 H HA 0.413 4.969 4.556 0.001 0.000 0.361 275 H C 0.066 175.397 175.328 0.005 0.000 1.194 275 H CA -0.358 55.688 56.048 -0.003 0.000 1.152 275 H CB 1.609 31.375 29.762 0.006 0.000 1.867 275 H HN 0.653 nan 8.280 nan 0.000 0.561 276 D N 0.031 120.507 120.400 0.127 0.000 2.371 276 D HA -0.045 4.596 4.640 0.001 0.000 0.221 276 D C 0.198 176.543 176.300 0.075 0.000 0.986 276 D CA 0.287 54.329 54.000 0.071 0.000 0.899 276 D CB -0.146 40.681 40.800 0.045 0.000 0.902 276 D HN 0.514 nan 8.370 nan 0.000 0.530 277 c N 0.023 118.681 118.600 0.097 0.000 2.796 277 c HA 0.318 4.889 4.570 0.001 0.000 0.394 277 c C 0.445 174.576 174.090 0.067 0.000 1.276 277 c CA -1.279 55.092 56.329 0.069 0.000 2.038 277 c CB -0.244 42.303 42.510 0.062 0.000 2.709 277 c HN 0.311 nan 8.230 nan 0.000 0.709 278 N N 0.184 118.915 118.700 0.053 0.000 2.249 278 N HA 0.740 5.480 4.740 0.001 0.000 0.296 278 N C -0.573 174.962 175.510 0.043 0.000 1.051 278 N CA -0.002 53.080 53.050 0.053 0.000 0.815 278 N CB 2.141 40.653 38.487 0.042 0.000 1.487 278 N HN 1.084 nan 8.380 nan 0.000 0.475 279 T N -1.692 112.888 114.554 0.044 0.000 2.804 279 T HA 0.458 4.809 4.350 0.001 0.000 0.290 279 T C 0.536 175.246 174.700 0.016 0.000 1.099 279 T CA -0.365 61.750 62.100 0.025 0.000 1.011 279 T CB 1.064 69.943 68.868 0.018 0.000 1.291 279 T HN 0.467 nan 8.240 nan 0.000 0.523 280 T N -3.159 111.396 114.554 0.002 0.000 3.044 280 T HA 0.348 4.699 4.350 0.001 0.000 0.260 280 T C 0.337 175.022 174.700 -0.025 0.000 1.019 280 T CA -0.322 61.774 62.100 -0.007 0.000 0.921 280 T CB -0.389 68.476 68.868 -0.005 0.000 1.053 280 T HN 0.838 nan 8.240 nan 0.000 0.533 281 c N 1.892 120.472 118.600 -0.033 0.000 2.642 281 c HA 0.754 5.324 4.570 0.001 0.000 0.344 281 c C -1.667 172.376 174.090 -0.079 0.000 1.110 281 c CA -0.409 55.888 56.329 -0.054 0.000 1.298 281 c CB 1.065 43.557 42.510 -0.030 0.000 1.827 281 c HN 0.536 nan 8.230 nan 0.000 0.467 282 Q N 2.902 122.613 119.800 -0.149 0.000 2.353 282 Q HA 0.780 5.121 4.340 0.001 0.000 0.268 282 Q C -0.590 175.273 176.000 -0.229 0.000 1.045 282 Q CA 0.124 55.800 55.803 -0.213 0.000 0.811 282 Q CB 2.156 30.644 28.738 -0.417 0.000 1.305 282 Q HN 0.816 nan 8.270 nan 0.000 0.447 283 T N 4.596 119.020 114.554 -0.217 0.000 2.907 283 T HA 0.426 4.777 4.350 0.001 0.000 0.292 283 T C -2.113 172.393 174.700 -0.323 0.000 1.043 283 T CA -1.557 60.375 62.100 -0.279 0.000 1.003 283 T CB 1.554 70.284 68.868 -0.230 0.000 1.084 283 T HN 0.418 nan 8.240 nan 0.000 0.483 284 P HA 0.052 nan 4.420 nan 0.000 0.223 284 P C 0.902 178.056 177.300 -0.243 0.000 1.151 284 P CA 0.859 63.764 63.100 -0.325 0.000 0.787 284 P CB 0.199 31.665 31.700 -0.389 0.000 0.788 285 K N -1.212 118.998 120.400 -0.317 0.000 2.305 285 K HA 0.280 4.601 4.320 0.001 0.000 0.199 285 K C 1.152 177.609 176.600 -0.237 0.000 1.047 285 K CA 0.670 56.792 56.287 -0.275 0.000 0.976 285 K CB -0.019 32.215 32.500 -0.444 0.000 0.765 285 K HN 0.189 nan 8.250 nan 0.000 0.474 286 G N -0.120 108.554 108.800 -0.210 0.000 2.359 286 G HA2 0.372 4.332 3.960 0.001 0.000 0.293 286 G HA3 0.372 4.332 3.960 0.001 0.000 0.293 286 G C -1.845 173.048 174.900 -0.012 0.000 1.300 286 G CA -0.541 44.574 45.100 0.025 0.000 0.888 286 G HN 0.127 nan 8.290 nan 0.000 0.541 287 A N -0.885 121.976 122.820 0.069 0.000 2.282 287 A HA 0.891 5.212 4.320 0.001 0.000 0.319 287 A C -0.373 177.250 177.584 0.065 0.000 1.121 287 A CA -0.526 51.531 52.037 0.034 0.000 0.836 287 A CB 0.806 19.826 19.000 0.033 0.000 1.146 287 A HN 1.012 nan 8.150 nan 0.000 0.494 288 I N 1.278 121.868 120.570 0.034 0.000 2.436 288 I HA 0.222 4.393 4.170 0.001 0.000 0.289 288 I C -0.049 176.082 176.117 0.024 0.000 1.010 288 I CA -0.451 60.875 61.300 0.043 0.000 1.098 288 I CB 1.863 39.889 38.000 0.042 0.000 1.266 288 I HN 0.580 nan 8.210 nan 0.000 0.434 289 N N 4.299 123.014 118.700 0.024 0.000 2.968 289 N HA -0.005 4.736 4.740 0.001 0.000 0.271 289 N C 0.204 175.719 175.510 0.008 0.000 1.174 289 N CA 0.071 53.129 53.050 0.013 0.000 1.096 289 N CB 0.397 38.891 38.487 0.011 0.000 1.403 289 N HN 0.599 nan 8.380 nan 0.000 0.522 290 T N 0.475 115.030 114.554 0.002 0.000 3.586 290 T HA -0.022 4.329 4.350 0.001 0.000 0.225 290 T C 1.419 176.108 174.700 -0.019 0.000 0.965 290 T CA 0.417 62.512 62.100 -0.009 0.000 1.382 290 T CB -0.497 68.362 68.868 -0.014 0.000 1.123 290 T HN 0.455 nan 8.240 nan 0.000 0.743 291 S N 5.053 120.743 115.700 -0.018 0.000 2.444 291 S HA 0.259 4.729 4.470 0.001 0.000 0.223 291 S C 0.921 175.494 174.600 -0.045 0.000 1.054 291 S CA -0.372 57.813 58.200 -0.025 0.000 0.947 291 S CB -0.340 62.852 63.200 -0.014 0.000 0.850 291 S HN 0.591 nan 8.310 nan 0.000 0.527 292 L N 2.731 123.929 121.223 -0.041 0.000 2.482 292 L HA 0.211 4.552 4.340 0.001 0.000 0.273 292 L C -1.297 175.482 176.870 -0.152 0.000 1.228 292 L CA -1.254 53.548 54.840 -0.063 0.000 0.827 292 L CB 0.147 42.199 42.059 -0.012 0.000 1.099 292 L HN 0.218 nan 8.230 nan 0.000 0.494 293 P HA 0.062 nan 4.420 nan 0.000 0.234 293 P C -0.374 176.412 177.300 -0.857 0.000 1.175 293 P CA 0.771 63.486 63.100 -0.642 0.000 0.801 293 P CB 0.363 31.507 31.700 -0.927 0.000 0.891 294 F N 0.095 120.046 119.950 0.001 0.000 2.546 294 F HA 0.644 5.172 4.527 0.001 0.000 0.320 294 F C 0.482 176.287 175.800 0.007 0.000 1.076 294 F CA -0.968 57.028 58.000 -0.007 0.000 0.928 294 F CB 1.661 40.642 39.000 -0.032 0.000 1.189 294 F HN -0.281 nan 8.300 nan 0.000 0.465 295 Q N 2.378 122.304 119.800 0.210 0.000 2.345 295 Q HA 0.312 4.652 4.340 0.001 0.000 0.275 295 Q C -1.321 174.771 176.000 0.154 0.000 1.063 295 Q CA -0.542 55.362 55.803 0.167 0.000 0.819 295 Q CB 2.161 31.000 28.738 0.168 0.000 1.356 295 Q HN 0.829 nan 8.270 nan 0.000 0.418 296 N N 3.688 122.477 118.700 0.149 0.000 2.197 296 N HA 0.116 4.856 4.740 0.001 0.000 0.228 296 N C 0.668 176.391 175.510 0.354 0.000 1.212 296 N CA 0.028 53.155 53.050 0.127 0.000 0.883 296 N CB 0.094 38.577 38.487 -0.007 0.000 1.107 296 N HN 0.533 nan 8.380 nan 0.000 0.519 297 I N -0.085 120.671 120.570 0.311 0.000 2.141 297 I HA -0.053 4.118 4.170 0.001 0.000 0.236 297 I C 0.650 176.864 176.117 0.163 0.000 1.071 297 I CA 1.141 62.565 61.300 0.207 0.000 1.345 297 I CB -0.162 37.916 38.000 0.129 0.000 1.066 297 I HN 0.250 nan 8.210 nan 0.000 0.406 298 H N -0.211 118.823 119.070 -0.061 0.000 3.029 298 H HA 0.180 4.736 4.556 0.001 0.000 0.358 298 H C -2.135 172.790 175.328 -0.673 0.000 1.129 298 H CA -1.390 54.442 56.048 -0.359 0.000 1.230 298 H CB 2.707 32.325 29.762 -0.239 0.000 1.827 298 H HN -0.207 nan 8.280 nan 0.000 0.530 299 P HA -0.036 nan 4.420 nan 0.000 0.217 299 P C 0.509 177.694 177.300 -0.192 0.000 1.151 299 P CA 0.706 63.325 63.100 -0.802 0.000 0.828 299 P CB 0.694 31.965 31.700 -0.715 0.000 0.788 300 I N 1.481 122.087 120.570 0.060 0.000 2.363 300 I HA 0.126 4.297 4.170 0.001 0.000 0.292 300 I C 0.655 176.773 176.117 0.001 0.000 1.075 300 I CA 0.469 61.815 61.300 0.076 0.000 1.333 300 I CB 0.133 38.186 38.000 0.088 0.000 1.415 300 I HN -0.025 nan 8.210 nan 0.000 0.502 301 T N 4.160 118.681 114.554 -0.055 0.000 2.903 301 T HA 0.791 5.142 4.350 0.001 0.000 0.299 301 T C -0.473 174.157 174.700 -0.116 0.000 1.093 301 T CA -0.789 61.252 62.100 -0.097 0.000 1.002 301 T CB 1.641 70.479 68.868 -0.050 0.000 1.127 301 T HN 0.199 nan 8.240 nan 0.000 0.488 302 I N 1.374 121.839 120.570 -0.175 0.000 2.433 302 I HA 0.716 4.886 4.170 0.001 0.000 0.292 302 I C 0.801 176.831 176.117 -0.145 0.000 1.001 302 I CA -0.247 60.948 61.300 -0.175 0.000 1.119 302 I CB 1.462 39.299 38.000 -0.271 0.000 1.289 302 I HN 1.304 nan 8.210 nan 0.000 0.438 303 G N 4.695 113.443 108.800 -0.087 0.000 2.373 303 G HA2 -0.121 3.839 3.960 0.001 0.000 0.634 303 G HA3 -0.121 3.839 3.960 0.001 0.000 0.634 303 G C -0.941 173.937 174.900 -0.037 0.000 1.267 303 G CA -0.899 44.166 45.100 -0.058 0.000 1.008 303 G HN 0.693 nan 8.290 nan 0.000 0.497 304 K N 0.185 120.568 120.400 -0.028 0.000 2.171 304 K HA 0.502 4.823 4.320 0.001 0.000 0.274 304 K C -0.217 176.369 176.600 -0.024 0.000 1.110 304 K CA -0.376 55.898 56.287 -0.023 0.000 0.952 304 K CB -0.713 31.776 32.500 -0.019 0.000 1.309 304 K HN 0.595 nan 8.250 nan 0.000 0.414 305 c N 4.539 123.126 118.600 -0.022 0.000 2.397 305 c HA 0.546 5.117 4.570 0.001 0.000 0.343 305 c C -2.171 171.911 174.090 -0.014 0.000 1.188 305 c CA -1.587 54.734 56.329 -0.014 0.000 1.992 305 c CB 0.946 43.452 42.510 -0.007 0.000 2.358 305 c HN 0.706 nan 8.230 nan 0.000 0.518 306 P HA 0.184 nan 4.420 nan 0.000 0.275 306 P C -0.744 176.577 177.300 0.035 0.000 1.228 306 P CA -0.252 62.826 63.100 -0.036 0.000 0.786 306 P CB 0.374 32.054 31.700 -0.033 0.000 0.927 307 K N 1.962 122.380 120.400 0.029 0.000 2.448 307 K HA 0.014 4.334 4.320 0.001 0.000 0.278 307 K C -0.098 176.645 176.600 0.239 0.000 1.009 307 K CA 0.052 56.425 56.287 0.143 0.000 0.995 307 K CB -0.147 32.457 32.500 0.173 0.000 0.917 307 K HN 0.505 nan 8.250 nan 0.000 0.481 308 Y N 2.545 122.904 120.300 0.098 0.000 2.465 308 Y HA 0.122 4.672 4.550 0.001 0.000 0.331 308 Y C -0.250 175.696 175.900 0.078 0.000 1.102 308 Y CA 0.063 58.210 58.100 0.079 0.000 1.358 308 Y CB 0.627 39.108 38.460 0.035 0.000 1.213 308 Y HN 0.230 nan 8.280 nan 0.000 0.525 309 V N 7.535 127.068 119.914 -0.635 0.000 2.823 309 V HA 0.234 4.355 4.120 0.001 0.000 0.312 309 V C 0.453 176.079 176.094 -0.779 0.000 1.072 309 V CA -0.925 61.056 62.300 -0.532 0.000 0.937 309 V CB 2.196 33.855 31.823 -0.273 0.000 1.013 309 V HN 0.834 nan 8.190 nan 0.000 0.430 310 K N 1.391 121.507 120.400 -0.475 0.000 2.228 310 K HA 0.090 4.410 4.320 0.001 0.000 0.202 310 K C 0.868 177.345 176.600 -0.206 0.000 1.051 310 K CA 0.415 56.517 56.287 -0.309 0.000 0.960 310 K CB 0.061 32.464 32.500 -0.162 0.000 0.743 310 K HN 0.764 nan 8.250 nan 0.000 0.458 311 S N 0.015 115.593 115.700 -0.203 0.000 2.550 311 S HA -0.081 4.390 4.470 0.001 0.000 0.285 311 S C 1.181 175.723 174.600 -0.096 0.000 1.326 311 S CA 0.535 58.649 58.200 -0.143 0.000 1.037 311 S CB 1.026 64.125 63.200 -0.167 0.000 0.838 311 S HN 0.522 nan 8.310 nan 0.000 0.519 312 T N -2.535 111.982 114.554 -0.061 0.000 2.969 312 T HA 0.180 4.530 4.350 0.001 0.000 0.250 312 T C 0.093 174.781 174.700 -0.020 0.000 1.021 312 T CA -0.237 61.844 62.100 -0.030 0.000 1.003 312 T CB 0.021 68.876 68.868 -0.022 0.000 1.040 312 T HN 0.650 nan 8.240 nan 0.000 0.492 313 K N 1.169 121.551 120.400 -0.031 0.000 2.513 313 K HA 0.500 4.821 4.320 0.001 0.000 0.251 313 K C -1.767 174.813 176.600 -0.032 0.000 0.939 313 K CA -0.886 55.388 56.287 -0.021 0.000 0.793 313 K CB 1.616 34.106 32.500 -0.017 0.000 1.241 313 K HN 0.260 nan 8.250 nan 0.000 0.431 314 L N 3.535 124.751 121.223 -0.012 0.000 2.472 314 L HA 0.341 4.682 4.340 0.001 0.000 0.256 314 L C -0.434 176.449 176.870 0.021 0.000 1.560 314 L CA -0.390 54.444 54.840 -0.010 0.000 0.805 314 L CB 1.013 43.065 42.059 -0.011 0.000 1.017 314 L HN 0.474 nan 8.230 nan 0.000 0.519 315 R N 1.548 122.055 120.500 0.012 0.000 2.221 315 R HA 0.470 4.810 4.340 0.001 0.000 0.327 315 R C -0.625 175.689 176.300 0.023 0.000 1.033 315 R CA -0.529 55.584 56.100 0.021 0.000 0.887 315 R CB 2.106 32.415 30.300 0.015 0.000 1.057 315 R HN 0.308 nan 8.270 nan 0.000 0.455 316 L N 2.814 124.057 121.223 0.034 0.000 2.275 316 L HA 0.367 4.707 4.340 0.001 0.000 0.288 316 L C -0.007 176.883 176.870 0.034 0.000 1.046 316 L CA -0.485 54.375 54.840 0.033 0.000 0.805 316 L CB 1.372 43.456 42.059 0.041 0.000 1.193 316 L HN 0.711 nan 8.230 nan 0.000 0.426 317 A N 2.530 125.368 122.820 0.029 0.000 2.440 317 A HA 0.394 4.715 4.320 0.001 0.000 0.251 317 A C 0.890 178.501 177.584 0.045 0.000 1.089 317 A CA 0.246 52.305 52.037 0.037 0.000 0.779 317 A CB 0.491 19.507 19.000 0.026 0.000 1.022 317 A HN 0.871 nan 8.150 nan 0.000 0.492 318 T N 0.023 114.618 114.554 0.068 0.000 2.964 318 T HA 0.394 4.744 4.350 0.001 0.000 0.249 318 T C 0.945 175.698 174.700 0.088 0.000 1.000 318 T CA 0.653 62.792 62.100 0.065 0.000 0.992 318 T CB -0.182 68.722 68.868 0.059 0.000 1.087 318 T HN 0.998 nan 8.240 nan 0.000 0.489 319 G N 1.739 110.628 108.800 0.149 0.000 2.642 319 G HA2 0.685 4.646 3.960 0.001 0.000 0.291 319 G HA3 0.685 4.646 3.960 0.001 0.000 0.291 319 G C -0.449 174.519 174.900 0.113 0.000 1.345 319 G CA -1.120 44.105 45.100 0.209 0.000 1.043 319 G HN 0.624 nan 8.290 nan 0.000 0.528 320 L N -2.433 118.859 121.223 0.114 0.000 2.397 320 L HA 0.711 5.052 4.340 0.001 0.000 0.266 320 L C 0.784 177.669 176.870 0.025 0.000 1.040 320 L CA -1.311 53.552 54.840 0.039 0.000 0.800 320 L CB 0.834 42.897 42.059 0.007 0.000 1.324 320 L HN 0.412 nan 8.230 nan 0.000 0.469 321 R N 1.577 122.070 120.500 -0.012 0.000 2.473 321 R HA -0.029 4.312 4.340 0.001 0.000 0.315 321 R C -0.361 175.956 176.300 0.029 0.000 0.972 321 R CA 0.021 56.119 56.100 -0.004 0.000 1.047 321 R CB -0.164 30.123 30.300 -0.022 0.000 0.932 321 R HN 0.715 nan 8.270 nan 0.000 0.411 322 N N 5.019 123.724 118.700 0.008 0.000 2.399 322 N HA 0.053 4.794 4.740 0.001 0.000 0.259 322 N C -0.920 174.595 175.510 0.009 0.000 1.160 322 N CA -0.040 53.004 53.050 -0.009 0.000 0.946 322 N CB 0.406 38.856 38.487 -0.061 0.000 1.156 322 N HN 0.521 nan 8.380 nan 0.000 0.489 323 I N 5.743 126.342 120.570 0.047 0.000 2.620 323 I HA 0.267 4.438 4.170 0.001 0.000 0.280 323 I C -1.506 174.605 176.117 -0.010 0.000 1.143 323 I CA -1.430 59.897 61.300 0.046 0.000 1.163 323 I CB 1.450 39.525 38.000 0.126 0.000 1.461 323 I HN 0.427 nan 8.210 nan 0.000 0.530 324 P HA 0.123 nan 4.420 nan 0.000 0.249 324 P C 0.380 177.654 177.300 -0.043 0.000 1.241 324 P CA 0.219 63.283 63.100 -0.059 0.000 0.781 324 P CB 0.061 31.722 31.700 -0.064 0.000 1.088 325 S N 0.000 115.684 115.700 -0.027 0.000 2.498 325 S HA 0.000 4.471 4.470 0.001 0.000 0.327 325 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 325 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517