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 2xke_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXXGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXXDL KPANVFLDGK DATA SEQUENCE QNVKLGDFXX XXXXXXXXXX XXXXXXTPYY MSPEQMNXXX XNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.705 174.600 0.175 0.000 1.055 3 S CA 0.000 58.306 58.200 0.177 0.000 1.107 3 S CB 0.000 63.275 63.200 0.124 0.000 0.593 4 R N 0.052 120.668 120.500 0.193 0.000 2.803 4 R HA 0.943 5.283 4.340 0.001 0.000 0.276 4 R C 1.226 177.680 176.300 0.256 0.000 0.978 4 R CA -0.047 56.154 56.100 0.168 0.000 0.939 4 R CB 0.125 30.488 30.300 0.105 0.000 1.179 4 R HN 0.755 nan 8.270 nan 0.000 0.472 5 A N 0.423 123.342 122.820 0.165 0.000 2.024 5 A HA 0.023 4.344 4.320 0.001 0.000 0.220 5 A C 2.220 179.982 177.584 0.296 0.000 1.164 5 A CA 2.317 54.460 52.037 0.176 0.000 0.643 5 A CB -0.648 18.260 19.000 -0.154 0.000 0.806 5 A HN 1.344 nan 8.150 nan 0.000 0.451 6 E N 0.200 120.504 120.200 0.172 0.000 2.347 6 E HA -0.141 4.209 4.350 0.001 0.000 0.196 6 E C 1.266 177.906 176.600 0.065 0.000 1.008 6 E CA 1.124 57.590 56.400 0.109 0.000 0.852 6 E CB -0.714 29.025 29.700 0.064 0.000 0.783 6 E HN 0.671 nan 8.360 nan 0.000 0.505 7 D N -1.017 119.421 120.400 0.062 0.000 2.371 7 D HA 0.049 4.689 4.640 0.001 0.000 0.221 7 D C -0.474 175.588 176.300 -0.397 0.000 0.986 7 D CA 0.573 54.462 54.000 -0.185 0.000 0.899 7 D CB -0.064 40.550 40.800 -0.310 0.000 0.902 7 D HN 0.590 nan 8.370 nan 0.000 0.530 8 Y N -0.266 119.999 120.300 -0.058 0.000 2.499 8 Y HA 0.515 5.066 4.550 0.001 0.000 0.347 8 Y C 0.723 176.510 175.900 -0.188 0.000 0.987 8 Y CA -1.093 56.899 58.100 -0.181 0.000 1.044 8 Y CB 1.168 39.410 38.460 -0.363 0.000 1.245 8 Y HN -0.258 nan 8.280 nan 0.000 0.461 9 E N 1.138 121.292 120.200 -0.077 0.000 2.166 9 E HA 0.651 5.002 4.350 0.001 0.000 0.275 9 E C -1.133 175.349 176.600 -0.197 0.000 0.941 9 E CA -0.929 55.411 56.400 -0.099 0.000 0.784 9 E CB 1.468 31.121 29.700 -0.078 0.000 1.115 9 E HN 0.521 nan 8.360 nan 0.000 0.399 10 V N 4.201 124.019 119.914 -0.160 0.000 2.521 10 V HA 0.099 4.219 4.120 0.001 0.000 0.286 10 V C 1.444 177.451 176.094 -0.146 0.000 1.034 10 V CA 0.181 62.364 62.300 -0.197 0.000 1.045 10 V CB 0.573 32.376 31.823 -0.033 0.000 0.974 10 V HN 0.887 nan 8.190 nan 0.000 0.480 11 L N 4.882 125.967 121.223 -0.230 0.000 2.189 11 L HA 0.231 4.572 4.340 0.001 0.000 0.199 11 L C 0.347 177.213 176.870 -0.007 0.000 1.074 11 L CA 0.820 55.565 54.840 -0.160 0.000 0.783 11 L CB -0.025 41.860 42.059 -0.290 0.000 0.955 11 L HN 0.826 nan 8.230 nan 0.000 0.460 12 Y N -4.068 116.195 120.300 -0.062 0.000 2.741 12 Y HA 0.405 4.955 4.550 0.001 0.000 0.339 12 Y C -0.675 175.229 175.900 0.007 0.000 1.226 12 Y CA -1.588 56.503 58.100 -0.015 0.000 1.072 12 Y CB 0.250 38.705 38.460 -0.008 0.000 1.331 12 Y HN -0.348 nan 8.280 nan 0.000 0.453 13 T N 2.484 117.213 114.554 0.291 0.000 2.851 13 T HA 0.346 4.696 4.350 0.001 0.000 0.298 13 T C 1.060 175.945 174.700 0.310 0.000 0.977 13 T CA -0.084 62.150 62.100 0.224 0.000 1.126 13 T CB 0.522 69.495 68.868 0.175 0.000 0.916 13 T HN 0.676 nan 8.240 nan 0.000 0.529 14 I N 1.563 122.268 120.570 0.225 0.000 2.429 14 I HA 0.279 4.449 4.170 0.001 0.000 0.247 14 I C 1.442 177.670 176.117 0.184 0.000 1.099 14 I CA 0.412 61.858 61.300 0.243 0.000 1.422 14 I CB 0.146 38.265 38.000 0.198 0.000 1.112 14 I HN 0.709 nan 8.210 nan 0.000 0.430 15 G N -0.781 108.111 108.800 0.154 0.000 2.646 15 G HA2 0.561 4.522 3.960 0.001 0.000 0.291 15 G HA3 0.561 4.522 3.960 0.001 0.000 0.291 15 G C -1.188 173.779 174.900 0.111 0.000 1.445 15 G CA -0.253 44.923 45.100 0.127 0.000 0.814 15 G HN -0.112 nan 8.290 nan 0.000 0.495 21 R N -0.779 119.743 120.500 0.036 0.000 2.534 21 R HA 0.640 4.981 4.340 0.001 0.000 0.301 21 R C -1.299 175.083 176.300 0.137 0.000 0.961 21 R CA -0.419 55.731 56.100 0.084 0.000 0.871 21 R CB 1.537 31.890 30.300 0.087 0.000 1.170 21 R HN 0.579 nan 8.270 nan 0.000 0.446 22 C N 3.548 122.940 119.300 0.153 0.000 2.319 22 C HA 0.478 4.939 4.460 0.001 0.000 0.335 22 C C -0.571 174.529 174.990 0.184 0.000 1.274 22 C CA -0.423 58.706 59.018 0.185 0.000 1.806 22 C CB 1.183 29.006 27.740 0.139 0.000 2.329 22 C HN 0.744 nan 8.230 nan 0.000 0.524 23 Q N 1.582 121.502 119.800 0.200 0.000 2.347 23 Q HA 0.372 4.713 4.340 0.001 0.000 0.271 23 Q C -0.928 174.952 176.000 -0.200 0.000 1.064 23 Q CA -0.656 55.173 55.803 0.043 0.000 0.800 23 Q CB 2.600 31.428 28.738 0.151 0.000 1.304 23 Q HN 0.613 nan 8.270 nan 0.000 0.438 24 K N 3.375 123.540 120.400 -0.392 0.000 2.322 24 K HA 0.434 4.754 4.320 0.001 0.000 0.283 24 K C -0.551 175.698 176.600 -0.585 0.000 1.042 24 K CA -0.097 55.837 56.287 -0.588 0.000 0.958 24 K CB 0.456 32.375 32.500 -0.969 0.000 0.984 24 K HN 0.617 nan 8.250 nan 0.000 0.473 25 I N 0.165 120.400 120.570 -0.559 0.000 3.042 25 I HA 0.573 4.744 4.170 0.001 0.000 0.310 25 I C -1.301 174.610 176.117 -0.342 0.000 1.117 25 I CA -1.262 59.711 61.300 -0.546 0.000 1.003 25 I CB 2.196 39.648 38.000 -0.913 0.000 1.228 25 I HN 0.572 nan 8.210 nan 0.000 0.443 26 R N 3.297 123.653 120.500 -0.240 0.000 2.513 26 R HA 0.455 4.795 4.340 0.001 0.000 0.301 26 R C -0.982 175.255 176.300 -0.105 0.000 0.968 26 R CA -0.775 55.234 56.100 -0.152 0.000 0.872 26 R CB 1.903 32.114 30.300 -0.148 0.000 1.177 26 R HN 0.888 nan 8.270 nan 0.000 0.444 27 R N 3.778 124.216 120.500 -0.104 0.000 2.370 27 R HA 0.050 4.390 4.340 0.001 0.000 0.309 27 R C 0.479 176.637 176.300 -0.236 0.000 1.059 27 R CA 0.224 56.160 56.100 -0.273 0.000 0.981 27 R CB 0.748 30.895 30.300 -0.257 0.000 0.972 27 R HN 0.683 nan 8.270 nan 0.000 0.437 28 K N 1.401 121.639 120.400 -0.271 0.000 2.097 28 K HA -0.156 4.164 4.320 0.001 0.000 0.206 28 K C 1.981 178.493 176.600 -0.146 0.000 1.049 28 K CA 1.927 58.108 56.287 -0.176 0.000 0.933 28 K CB 0.055 32.460 32.500 -0.157 0.000 0.717 28 K HN 0.720 nan 8.250 nan 0.000 0.442 29 S N 1.671 117.269 115.700 -0.171 0.000 2.368 29 S HA -0.164 4.307 4.470 0.001 0.000 0.225 29 S C 1.375 175.916 174.600 -0.099 0.000 1.030 29 S CA 1.728 59.853 58.200 -0.125 0.000 0.999 29 S CB -0.196 62.925 63.200 -0.131 0.000 0.844 29 S HN 0.441 nan 8.310 nan 0.000 0.459 30 D N -1.430 118.907 120.400 -0.106 0.000 2.525 30 D HA 0.261 4.901 4.640 0.001 0.000 0.231 30 D C 1.222 177.477 176.300 -0.074 0.000 1.216 30 D CA 0.423 54.375 54.000 -0.080 0.000 0.813 30 D CB -0.350 40.405 40.800 -0.076 0.000 1.108 30 D HN 0.627 nan 8.370 nan 0.000 0.524 31 G N 1.382 110.129 108.800 -0.089 0.000 2.148 31 G HA2 -0.369 3.591 3.960 0.001 0.000 0.254 31 G HA3 -0.369 3.591 3.960 0.001 0.000 0.254 31 G C 0.208 175.063 174.900 -0.075 0.000 0.981 31 G CA 0.426 45.479 45.100 -0.079 0.000 0.670 31 G HN 0.628 nan 8.290 nan 0.000 0.528 32 K N 0.650 121.003 120.400 -0.078 0.000 2.412 32 K HA 0.377 4.698 4.320 0.001 0.000 0.281 32 K C 0.826 177.387 176.600 -0.064 0.000 1.027 32 K CA -0.519 55.730 56.287 -0.062 0.000 0.989 32 K CB 0.150 32.607 32.500 -0.072 0.000 0.935 32 K HN 0.077 nan 8.250 nan 0.000 0.475 33 I N 6.554 127.094 120.570 -0.050 0.000 2.395 33 I HA 0.245 4.415 4.170 0.001 0.000 0.289 33 I C 0.220 176.315 176.117 -0.037 0.000 1.023 33 I CA -0.115 61.128 61.300 -0.095 0.000 1.350 33 I CB 0.210 38.138 38.000 -0.120 0.000 1.409 33 I HN 0.672 nan 8.210 nan 0.000 0.507 34 L N 5.962 127.124 121.223 -0.101 0.000 2.357 34 L HA 0.737 5.078 4.340 0.001 0.000 0.244 34 L C -0.533 176.272 176.870 -0.109 0.000 1.115 34 L CA -1.010 53.825 54.840 -0.008 0.000 0.919 34 L CB 2.311 44.382 42.059 0.020 0.000 1.532 34 L HN 0.398 nan 8.230 nan 0.000 0.416 35 V N -1.930 117.974 119.914 -0.018 0.000 3.040 35 V HA 0.795 4.916 4.120 0.001 0.000 0.312 35 V C -2.088 174.042 176.094 0.060 0.000 1.115 35 V CA -0.341 61.920 62.300 -0.063 0.000 0.998 35 V CB 2.241 34.086 31.823 0.037 0.000 1.042 35 V HN 0.816 nan 8.190 nan 0.000 0.433 36 W N 2.186 123.477 121.300 -0.016 0.000 2.950 36 W HA 0.821 5.481 4.660 0.000 0.000 0.340 36 W C -1.049 175.517 176.519 0.078 0.000 1.139 36 W CA -2.143 55.222 57.345 0.034 0.000 1.188 36 W CB 1.331 30.794 29.460 0.005 0.000 1.426 36 W HN 0.887 nan 8.180 nan 0.000 0.531 37 K N 1.649 122.257 120.400 0.346 0.000 2.206 37 K HA 0.345 4.665 4.320 0.001 0.000 0.264 37 K C -0.635 175.971 176.600 0.009 0.000 0.967 37 K CA -0.304 56.092 56.287 0.182 0.000 0.844 37 K CB 1.301 33.882 32.500 0.134 0.000 1.099 37 K HN 0.614 nan 8.250 nan 0.000 0.441 38 E N 4.424 124.581 120.200 -0.071 0.000 2.115 38 E HA 0.174 4.524 4.350 0.001 0.000 0.282 38 E C -0.924 175.534 176.600 -0.237 0.000 0.987 38 E CA -0.728 55.476 56.400 -0.326 0.000 0.797 38 E CB 0.903 30.442 29.700 -0.267 0.000 1.086 38 E HN 0.274 nan 8.360 nan 0.000 0.397 39 L N 3.549 124.609 121.223 -0.272 0.000 2.294 39 L HA 0.245 4.585 4.340 0.001 0.000 0.283 39 L C -0.189 176.581 176.870 -0.167 0.000 1.015 39 L CA -0.667 54.084 54.840 -0.148 0.000 0.831 39 L CB 0.825 42.843 42.059 -0.069 0.000 1.217 39 L HN 0.518 nan 8.230 nan 0.000 0.420 40 D N 2.333 122.630 120.400 -0.172 0.000 2.338 40 D HA 0.068 4.708 4.640 0.001 0.000 0.255 40 D C 0.648 176.853 176.300 -0.158 0.000 1.237 40 D CA -0.056 53.804 54.000 -0.234 0.000 0.883 40 D CB 0.551 41.230 40.800 -0.201 0.000 1.087 40 D HN 0.453 nan 8.370 nan 0.000 0.485 41 Y N 1.874 122.112 120.300 -0.104 0.000 2.468 41 Y HA 0.409 4.960 4.550 0.002 0.000 0.268 41 Y C 1.802 177.667 175.900 -0.057 0.000 1.177 41 Y CA -0.503 57.551 58.100 -0.075 0.000 1.265 41 Y CB -0.148 38.267 38.460 -0.075 0.000 1.103 41 Y HN 0.333 nan 8.280 nan 0.000 0.522 42 G N 0.242 108.840 108.800 -0.337 0.000 2.479 42 G HA2 -0.197 3.763 3.960 0.001 0.000 0.220 42 G HA3 -0.197 3.763 3.960 0.001 0.000 0.220 42 G C 1.296 176.163 174.900 -0.054 0.000 1.115 42 G CA 1.033 46.013 45.100 -0.200 0.000 0.757 42 G HN 0.422 nan 8.290 nan 0.000 0.560 43 S N 0.010 115.689 115.700 -0.036 0.000 2.572 43 S HA 0.395 4.865 4.470 0.001 0.000 0.228 43 S C 0.571 175.180 174.600 0.014 0.000 0.963 43 S CA -0.241 57.951 58.200 -0.012 0.000 0.939 43 S CB 0.054 63.240 63.200 -0.022 0.000 0.804 43 S HN 0.272 nan 8.310 nan 0.000 0.480 44 M N 1.951 121.578 119.600 0.046 0.000 2.423 44 M HA 0.269 4.750 4.480 0.001 0.000 0.335 44 M C 0.627 176.953 176.300 0.043 0.000 1.177 44 M CA -0.451 54.879 55.300 0.050 0.000 1.038 44 M CB 1.426 34.070 32.600 0.074 0.000 1.641 44 M HN 0.128 nan 8.290 nan 0.000 0.455 45 T N -2.055 112.513 114.554 0.023 0.000 2.849 45 T HA 0.223 4.574 4.350 0.001 0.000 0.284 45 T C 0.803 175.506 174.700 0.006 0.000 1.004 45 T CA -0.664 61.444 62.100 0.013 0.000 1.021 45 T CB 0.807 69.678 68.868 0.005 0.000 1.013 45 T HN 0.731 nan 8.240 nan 0.000 0.527 46 E N 0.613 120.812 120.200 -0.001 0.000 2.118 46 E HA -0.166 4.184 4.350 0.001 0.000 0.195 46 E C 2.392 178.980 176.600 -0.020 0.000 0.992 46 E CA 1.214 57.605 56.400 -0.014 0.000 0.804 46 E CB -0.383 29.309 29.700 -0.013 0.000 0.741 46 E HN 0.802 nan 8.360 nan 0.000 0.458 47 A N 1.330 124.142 122.820 -0.014 0.000 1.930 47 A HA -0.198 4.122 4.320 0.001 0.000 0.217 47 A C 1.857 179.431 177.584 -0.017 0.000 1.175 47 A CA 1.198 53.226 52.037 -0.015 0.000 0.627 47 A CB -0.243 18.751 19.000 -0.011 0.000 0.815 47 A HN 0.159 nan 8.150 nan 0.000 0.443 48 E N -0.264 119.929 120.200 -0.012 0.000 2.216 48 E HA -0.102 4.248 4.350 0.001 0.000 0.192 48 E C 1.811 178.399 176.600 -0.020 0.000 0.988 48 E CA 0.866 57.260 56.400 -0.010 0.000 0.834 48 E CB -0.070 29.631 29.700 0.001 0.000 0.772 48 E HN 0.568 nan 8.360 nan 0.000 0.479 49 K N 0.566 120.947 120.400 -0.031 0.000 2.167 49 K HA -0.117 4.203 4.320 0.001 0.000 0.203 49 K C 2.192 178.746 176.600 -0.076 0.000 1.052 49 K CA 0.685 56.931 56.287 -0.069 0.000 0.956 49 K CB 0.073 32.512 32.500 -0.103 0.000 0.735 49 K HN -0.081 nan 8.250 nan 0.000 0.451 50 Q N 1.222 120.989 119.800 -0.056 0.000 2.084 50 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 50 Q C 2.189 178.162 176.000 -0.045 0.000 0.978 50 Q CA 2.381 58.154 55.803 -0.050 0.000 0.844 50 Q CB -0.332 28.383 28.738 -0.038 0.000 0.898 50 Q HN 0.259 nan 8.270 nan 0.000 0.426 51 M N -0.457 119.120 119.600 -0.037 0.000 2.319 51 M HA 0.088 4.569 4.480 0.001 0.000 0.265 51 M C 1.979 178.255 176.300 -0.040 0.000 1.068 51 M CA 1.699 56.979 55.300 -0.034 0.000 1.118 51 M CB -1.346 31.239 32.600 -0.025 0.000 1.395 51 M HN 0.417 nan 8.290 nan 0.000 0.435 52 L N 0.343 121.539 121.223 -0.046 0.000 2.027 52 L HA -0.034 4.306 4.340 0.001 0.000 0.206 52 L C 2.466 179.298 176.870 -0.064 0.000 1.074 52 L CA 1.978 56.787 54.840 -0.052 0.000 0.745 52 L CB -0.768 41.258 42.059 -0.054 0.000 0.898 52 L HN 0.263 nan 8.230 nan 0.000 0.433 53 V N -0.895 118.975 119.914 -0.073 0.000 2.392 53 V HA -0.283 3.838 4.120 0.001 0.000 0.249 53 V C 2.791 178.850 176.094 -0.058 0.000 1.059 53 V CA 1.789 64.047 62.300 -0.071 0.000 1.051 53 V CB -0.850 30.928 31.823 -0.075 0.000 0.658 53 V HN 0.652 nan 8.190 nan 0.000 0.455 54 S N -0.313 115.355 115.700 -0.053 0.000 2.348 54 S HA -0.245 4.226 4.470 0.001 0.000 0.221 54 S C 1.975 176.540 174.600 -0.058 0.000 1.033 54 S CA 1.953 60.124 58.200 -0.048 0.000 1.010 54 S CB -0.280 62.895 63.200 -0.041 0.000 0.891 54 S HN 0.723 nan 8.310 nan 0.000 0.442 55 E N 0.005 120.167 120.200 -0.062 0.000 2.130 55 E HA -0.122 4.229 4.350 0.001 0.000 0.196 55 E C 2.116 178.654 176.600 -0.104 0.000 0.998 55 E CA 1.518 57.871 56.400 -0.078 0.000 0.806 55 E CB -0.222 29.438 29.700 -0.067 0.000 0.738 55 E HN 0.396 nan 8.360 nan 0.000 0.459 56 V N 1.771 121.632 119.914 -0.089 0.000 2.453 56 V HA -0.183 3.937 4.120 0.001 0.000 0.247 56 V C 1.723 177.770 176.094 -0.078 0.000 1.048 56 V CA 1.429 63.673 62.300 -0.095 0.000 1.049 56 V CB -0.392 31.392 31.823 -0.066 0.000 0.672 56 V HN 0.234 nan 8.190 nan 0.000 0.457 57 N N 0.204 118.869 118.700 -0.059 0.000 2.309 57 N HA -0.028 4.713 4.740 0.001 0.000 0.182 57 N C 1.647 177.125 175.510 -0.053 0.000 1.018 57 N CA 1.071 54.096 53.050 -0.042 0.000 0.876 57 N CB -0.243 38.224 38.487 -0.033 0.000 0.972 57 N HN 0.419 nan 8.380 nan 0.000 0.434 58 L N -0.117 121.058 121.223 -0.079 0.000 2.179 58 L HA 0.035 4.376 4.340 0.001 0.000 0.208 58 L C 1.971 178.762 176.870 -0.133 0.000 1.096 58 L CA 0.402 55.184 54.840 -0.096 0.000 0.779 58 L CB -0.338 41.657 42.059 -0.106 0.000 0.922 58 L HN 0.093 nan 8.230 nan 0.000 0.443 59 L N -0.165 120.954 121.223 -0.173 0.000 2.083 59 L HA -0.187 4.153 4.340 0.001 0.000 0.209 59 L C 2.767 179.601 176.870 -0.060 0.000 1.083 59 L CA 1.300 56.002 54.840 -0.230 0.000 0.752 59 L CB -0.466 41.350 42.059 -0.404 0.000 0.899 59 L HN 0.238 nan 8.230 nan 0.000 0.433 60 R N -0.106 120.379 120.500 -0.024 0.000 2.189 60 R HA -0.108 4.233 4.340 0.001 0.000 0.223 60 R C 1.569 177.886 176.300 0.030 0.000 1.092 60 R CA 0.811 56.934 56.100 0.037 0.000 0.989 60 R CB -0.116 30.207 30.300 0.038 0.000 0.876 60 R HN 0.470 nan 8.270 nan 0.000 0.457 61 E N 0.495 120.694 120.200 -0.001 0.000 2.479 61 E HA 0.068 4.419 4.350 0.001 0.000 0.193 61 E C -0.134 176.465 176.600 -0.001 0.000 1.049 61 E CA -0.050 56.350 56.400 0.001 0.000 0.870 61 E CB 0.348 30.041 29.700 -0.011 0.000 0.944 61 E HN 0.238 nan 8.360 nan 0.000 0.492 62 L N 2.400 123.621 121.223 -0.004 0.000 2.401 62 L HA 0.131 4.471 4.340 0.001 0.000 0.283 62 L C -0.410 176.489 176.870 0.048 0.000 1.151 62 L CA -0.016 54.828 54.840 0.006 0.000 0.942 62 L CB 0.037 42.079 42.059 -0.028 0.000 1.283 62 L HN -0.273 nan 8.230 nan 0.000 0.442 63 K N 3.045 123.478 120.400 0.055 0.000 2.367 63 K HA 0.506 4.827 4.320 0.001 0.000 0.263 63 K C -0.793 175.872 176.600 0.108 0.000 1.000 63 K CA -0.464 55.856 56.287 0.056 0.000 0.891 63 K CB 0.786 33.309 32.500 0.039 0.000 1.117 63 K HN 0.289 nan 8.250 nan 0.000 0.443 64 H N 2.890 121.944 119.070 -0.027 0.000 3.123 64 H HA 0.153 4.710 4.556 0.001 0.000 0.346 64 H C -2.385 172.888 175.328 -0.093 0.000 1.138 64 H CA -1.554 54.466 56.048 -0.048 0.000 1.273 64 H CB 2.126 31.874 29.762 -0.024 0.000 1.926 64 H HN 0.245 nan 8.280 nan 0.000 0.524 65 P HA -0.034 nan 4.420 nan 0.000 0.219 65 P C 0.103 177.333 177.300 -0.117 0.000 1.146 65 P CA 1.252 64.109 63.100 -0.405 0.000 0.808 65 P CB 0.291 31.332 31.700 -1.098 0.000 0.779 66 N N -1.001 117.823 118.700 0.207 0.000 2.279 66 N HA 0.224 4.964 4.740 0.001 0.000 0.226 66 N C -0.194 175.412 175.510 0.160 0.000 1.126 66 N CA -0.087 53.074 53.050 0.185 0.000 0.846 66 N CB 0.149 38.747 38.487 0.185 0.000 1.050 66 N HN 0.140 nan 8.380 nan 0.000 0.502 67 I N 0.726 121.402 120.570 0.176 0.000 2.466 67 I HA 0.243 4.413 4.170 0.001 0.000 0.289 67 I C -0.058 176.107 176.117 0.081 0.000 1.026 67 I CA -1.197 60.206 61.300 0.171 0.000 1.078 67 I CB 2.199 40.327 38.000 0.212 0.000 1.249 67 I HN -0.232 nan 8.210 nan 0.000 0.429 68 V N 5.241 125.183 119.914 0.047 0.000 2.681 68 V HA -0.100 4.021 4.120 0.001 0.000 0.306 68 V C 0.599 176.423 176.094 -0.450 0.000 1.077 68 V CA 0.392 62.567 62.300 -0.208 0.000 1.224 68 V CB 0.119 31.771 31.823 -0.285 0.000 0.879 68 V HN 0.634 nan 8.190 nan 0.000 0.494 69 R N 5.039 125.247 120.500 -0.487 0.000 2.234 69 R HA 0.292 4.632 4.340 0.001 0.000 0.324 69 R C -1.275 174.526 176.300 -0.832 0.000 1.054 69 R CA -0.101 55.667 56.100 -0.553 0.000 0.912 69 R CB 0.197 30.197 30.300 -0.501 0.000 1.030 69 R HN 0.559 nan 8.270 nan 0.000 0.455 70 Y N 5.202 125.326 120.300 -0.293 0.000 2.385 70 Y HA 0.213 4.764 4.550 0.000 0.000 0.341 70 Y C 0.189 175.981 175.900 -0.180 0.000 0.965 70 Y CA -0.389 57.594 58.100 -0.195 0.000 1.180 70 Y CB 0.819 39.246 38.460 -0.054 0.000 1.139 70 Y HN 0.652 nan 8.280 nan 0.000 0.502 71 Y N 0.178 120.576 120.300 0.164 0.000 2.262 71 Y HA 0.011 4.562 4.550 0.002 0.000 0.295 71 Y C 0.894 176.870 175.900 0.127 0.000 1.121 71 Y CA 0.641 58.815 58.100 0.124 0.000 1.144 71 Y CB 0.632 39.156 38.460 0.107 0.000 1.043 71 Y HN 0.447 nan 8.280 nan 0.000 0.528 72 D N -1.467 119.120 120.400 0.312 0.000 2.596 72 D HA 0.367 5.008 4.640 0.001 0.000 0.262 72 D C -1.557 174.852 176.300 0.181 0.000 1.210 72 D CA -0.801 53.334 54.000 0.225 0.000 0.873 72 D CB 1.543 42.486 40.800 0.239 0.000 1.408 72 D HN 0.030 nan 8.370 nan 0.000 0.441 73 R N 0.288 120.871 120.500 0.138 0.000 2.673 73 R HA 0.795 5.135 4.340 0.001 0.000 0.281 73 R C -1.074 175.290 176.300 0.107 0.000 0.991 73 R CA -0.626 55.538 56.100 0.108 0.000 0.896 73 R CB 1.091 31.427 30.300 0.061 0.000 1.201 73 R HN 0.286 nan 8.270 nan 0.000 0.457 74 I N 3.141 123.781 120.570 0.117 0.000 2.533 74 I HA 0.423 4.594 4.170 0.001 0.000 0.290 74 I C -0.901 175.304 176.117 0.146 0.000 1.056 74 I CA -1.194 60.186 61.300 0.133 0.000 1.057 74 I CB 2.004 40.081 38.000 0.129 0.000 1.240 74 I HN 0.513 nan 8.210 nan 0.000 0.423 75 I N 4.696 125.336 120.570 0.117 0.000 2.412 75 I HA 0.307 4.477 4.170 0.001 0.000 0.296 75 I C -0.401 175.807 176.117 0.151 0.000 0.987 75 I CA -0.038 61.334 61.300 0.120 0.000 1.180 75 I CB 1.320 39.354 38.000 0.056 0.000 1.340 75 I HN 0.422 nan 8.210 nan 0.000 0.455 76 D N 3.858 124.365 120.400 0.177 0.000 2.400 76 D HA 0.418 5.059 4.640 0.001 0.000 0.272 76 D C 1.129 177.497 176.300 0.113 0.000 1.220 76 D CA -0.235 53.851 54.000 0.143 0.000 0.897 76 D CB 0.692 41.603 40.800 0.186 0.000 1.134 76 D HN 0.501 nan 8.370 nan 0.000 0.507 77 R N 1.108 121.686 120.500 0.129 0.000 2.159 77 R HA -0.122 4.218 4.340 0.001 0.000 0.237 77 R C 1.945 178.271 176.300 0.044 0.000 1.131 77 R CA 2.141 58.319 56.100 0.129 0.000 0.982 77 R CB -1.741 28.628 30.300 0.114 0.000 0.868 77 R HN 0.555 nan 8.270 nan 0.000 0.453 78 T N -3.561 111.013 114.554 0.033 0.000 2.929 78 T HA -0.016 4.334 4.350 0.001 0.000 0.271 78 T C 1.551 176.238 174.700 -0.023 0.000 1.085 78 T CA 1.664 63.771 62.100 0.011 0.000 1.125 78 T CB -0.481 68.402 68.868 0.024 0.000 0.874 78 T HN 0.691 nan 8.240 nan 0.000 0.494 79 N N 0.175 118.845 118.700 -0.051 0.000 2.170 79 N HA 0.317 5.057 4.740 0.001 0.000 0.222 79 N C 0.969 176.328 175.510 -0.252 0.000 1.218 79 N CA 0.630 53.614 53.050 -0.110 0.000 0.889 79 N CB -0.099 38.343 38.487 -0.075 0.000 1.083 79 N HN 0.859 nan 8.380 nan 0.000 0.520 80 T N -1.858 112.507 114.554 -0.315 0.000 3.708 80 T HA -0.191 4.159 4.350 0.001 0.000 0.375 80 T C -0.145 173.905 174.700 -1.083 0.000 0.763 80 T CA 1.203 62.778 62.100 -0.875 0.000 1.915 80 T CB -2.759 65.593 68.868 -0.860 0.000 1.783 80 T HN 0.481 nan 8.240 nan 0.000 0.734 81 T N 2.285 116.559 114.554 -0.466 0.000 2.792 81 T HA 0.643 4.993 4.350 0.001 0.000 0.280 81 T C -0.237 174.322 174.700 -0.235 0.000 0.990 81 T CA -0.827 61.025 62.100 -0.414 0.000 0.960 81 T CB 1.501 70.057 68.868 -0.519 0.000 0.939 81 T HN 0.568 nan 8.240 nan 0.000 0.439 82 L N 4.533 125.653 121.223 -0.171 0.000 2.289 82 L HA 0.589 4.929 4.340 0.001 0.000 0.285 82 L C -1.604 175.007 176.870 -0.432 0.000 1.049 82 L CA -0.466 54.289 54.840 -0.143 0.000 0.804 82 L CB 0.369 42.434 42.059 0.010 0.000 1.195 82 L HN 0.584 nan 8.230 nan 0.000 0.428 83 Y N 5.542 125.719 120.300 -0.204 0.000 2.328 83 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 83 Y C -0.163 175.676 175.900 -0.101 0.000 0.966 83 Y CA -0.586 57.318 58.100 -0.327 0.000 1.136 83 Y CB 1.384 39.423 38.460 -0.702 0.000 1.170 83 Y HN 0.402 nan 8.280 nan 0.000 0.470 84 I N 4.788 125.432 120.570 0.124 0.000 2.307 84 I HA 0.275 4.445 4.170 0.001 0.000 0.289 84 I C -0.691 175.595 176.117 0.281 0.000 1.021 84 I CA -0.824 60.582 61.300 0.178 0.000 1.224 84 I CB 0.749 38.831 38.000 0.136 0.000 1.376 84 I HN 0.267 nan 8.210 nan 0.000 0.470 85 V N 7.885 127.965 119.914 0.277 0.000 2.498 85 V HA 0.442 4.562 4.120 0.001 0.000 0.279 85 V C 0.328 176.603 176.094 0.302 0.000 1.048 85 V CA -0.257 62.210 62.300 0.278 0.000 0.967 85 V CB 1.093 33.038 31.823 0.203 0.000 0.988 85 V HN 0.787 nan 8.190 nan 0.000 0.473 86 M N 2.732 122.478 119.600 0.244 0.000 2.716 86 M HA 0.681 5.162 4.480 0.001 0.000 0.278 86 M C -0.444 175.946 176.300 0.150 0.000 1.281 86 M CA -0.935 54.416 55.300 0.086 0.000 0.814 86 M CB 2.189 34.730 32.600 -0.098 0.000 1.719 86 M HN 0.676 nan 8.290 nan 0.000 0.457 87 E N 0.829 121.041 120.200 0.020 0.000 2.422 87 E HA 0.068 4.418 4.350 0.001 0.000 0.260 87 E C -1.664 175.001 176.600 0.108 0.000 1.108 87 E CA -0.369 56.127 56.400 0.160 0.000 0.943 87 E CB 0.523 30.261 29.700 0.064 0.000 0.961 87 E HN 0.600 nan 8.360 nan 0.000 0.443 88 Y N 1.851 122.158 120.300 0.011 0.000 2.326 88 Y HA 0.281 4.831 4.550 0.001 0.000 0.337 88 Y C -1.043 174.856 175.900 -0.002 0.000 1.023 88 Y CA -1.709 56.378 58.100 -0.022 0.000 1.143 88 Y CB 0.945 39.392 38.460 -0.021 0.000 1.183 88 Y HN 0.579 nan 8.280 nan 0.000 0.485 89 C N 7.635 126.644 119.300 -0.486 0.000 2.184 89 C HA 0.170 4.631 4.460 0.001 0.000 0.328 89 C C 1.379 175.985 174.990 -0.641 0.000 1.081 89 C CA -0.456 58.319 59.018 -0.404 0.000 1.533 89 C CB -1.274 26.387 27.740 -0.133 0.000 1.905 89 C HN 0.987 nan 8.230 nan 0.000 0.439 90 E N 1.419 121.182 120.200 -0.727 0.000 2.338 90 E HA -0.095 4.256 4.350 0.001 0.000 0.197 90 E C 1.753 178.251 176.600 -0.169 0.000 1.007 90 E CA 1.354 57.396 56.400 -0.597 0.000 0.849 90 E CB 0.044 29.614 29.700 -0.217 0.000 0.774 90 E HN 0.761 nan 8.360 nan 0.000 0.506 91 G N 0.570 109.314 108.800 -0.094 0.000 2.813 91 G HA2 0.302 4.263 3.960 0.001 0.000 0.209 91 G HA3 0.302 4.263 3.960 0.001 0.000 0.209 91 G C 0.840 175.768 174.900 0.046 0.000 1.150 91 G CA 0.104 45.205 45.100 0.002 0.000 0.785 91 G HN 0.630 nan 8.290 nan 0.000 0.535 92 G N 0.672 109.514 108.800 0.070 0.000 2.645 92 G HA2 -0.156 3.805 3.960 0.001 0.000 0.239 92 G HA3 -0.156 3.805 3.960 0.001 0.000 0.239 92 G C -0.268 174.756 174.900 0.207 0.000 1.331 92 G CA 0.008 45.207 45.100 0.164 0.000 0.890 92 G HN 0.758 nan 8.290 nan 0.000 0.572 93 D N -0.560 119.916 120.400 0.127 0.000 2.387 93 D HA 0.424 5.064 4.640 0.001 0.000 0.255 93 D C 1.717 177.963 176.300 -0.090 0.000 1.081 93 D CA -0.686 53.236 54.000 -0.129 0.000 0.994 93 D CB 1.338 41.995 40.800 -0.238 0.000 1.127 93 D HN 0.386 nan 8.370 nan 0.000 0.513 94 L N 0.310 121.442 121.223 -0.152 0.000 2.156 94 L HA -0.096 4.244 4.340 0.001 0.000 0.208 94 L C 2.566 179.420 176.870 -0.027 0.000 1.095 94 L CA 1.114 55.931 54.840 -0.039 0.000 0.770 94 L CB -0.392 41.640 42.059 -0.046 0.000 0.914 94 L HN 0.614 nan 8.230 nan 0.000 0.439 95 A N -0.519 122.261 122.820 -0.066 0.000 1.883 95 A HA -0.230 4.091 4.320 0.001 0.000 0.217 95 A C 2.442 180.018 177.584 -0.013 0.000 1.186 95 A CA 2.252 54.267 52.037 -0.037 0.000 0.624 95 A CB -0.617 18.355 19.000 -0.047 0.000 0.822 95 A HN 0.405 nan 8.150 nan 0.000 0.444 96 S N -0.579 115.117 115.700 -0.008 0.000 2.399 96 S HA -0.101 4.370 4.470 0.001 0.000 0.231 96 S C 1.819 176.418 174.600 -0.001 0.000 1.022 96 S CA 1.271 59.474 58.200 0.005 0.000 0.983 96 S CB -0.366 62.846 63.200 0.021 0.000 0.803 96 S HN 0.354 nan 8.310 nan 0.000 0.480 97 V N 1.839 121.753 119.914 -0.001 0.000 2.427 97 V HA -0.136 3.984 4.120 0.001 0.000 0.248 97 V C 1.982 178.073 176.094 -0.005 0.000 1.051 97 V CA 1.416 63.706 62.300 -0.016 0.000 1.048 97 V CB -0.586 31.230 31.823 -0.012 0.000 0.666 97 V HN 0.460 nan 8.190 nan 0.000 0.456 98 I N -0.296 120.283 120.570 0.015 0.000 2.286 98 I HA -0.196 3.975 4.170 0.001 0.000 0.245 98 I C 2.541 178.663 176.117 0.008 0.000 1.104 98 I CA 1.587 62.900 61.300 0.021 0.000 1.397 98 I CB -0.548 37.464 38.000 0.020 0.000 1.072 98 I HN 0.290 nan 8.210 nan 0.000 0.417 99 T N 0.552 115.106 114.554 0.001 0.000 2.652 99 T HA -0.261 4.090 4.350 0.001 0.000 0.267 99 T C 1.915 176.610 174.700 -0.008 0.000 1.039 99 T CA 1.710 63.809 62.100 -0.002 0.000 1.153 99 T CB -0.212 68.657 68.868 0.001 0.000 0.863 99 T HN 0.246 nan 8.240 nan 0.000 0.428 100 K N 0.541 120.934 120.400 -0.012 0.000 2.020 100 K HA -0.136 4.184 4.320 0.001 0.000 0.212 100 K C 2.477 179.060 176.600 -0.027 0.000 1.050 100 K CA 1.778 58.052 56.287 -0.021 0.000 0.929 100 K CB -0.755 31.727 32.500 -0.030 0.000 0.714 100 K HN 0.342 nan 8.250 nan 0.000 0.443 101 G N -0.409 108.377 108.800 -0.022 0.000 2.440 101 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 101 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 101 G C 1.420 176.295 174.900 -0.042 0.000 1.154 101 G CA 1.526 46.613 45.100 -0.022 0.000 0.767 101 G HN 0.412 nan 8.290 nan 0.000 0.552 102 T N 1.057 115.596 114.554 -0.025 0.000 2.746 102 T HA -0.007 4.343 4.350 0.001 0.000 0.267 102 T C 2.792 177.466 174.700 -0.044 0.000 1.039 102 T CA 2.442 64.521 62.100 -0.035 0.000 1.142 102 T CB -0.326 68.534 68.868 -0.013 0.000 0.866 102 T HN 0.572 nan 8.240 nan 0.000 0.444 103 K N 1.902 122.282 120.400 -0.033 0.000 2.025 103 K HA -0.041 4.279 4.320 0.001 0.000 0.207 103 K C 1.968 178.543 176.600 -0.041 0.000 1.049 103 K CA 1.226 57.495 56.287 -0.030 0.000 0.933 103 K CB -0.750 31.739 32.500 -0.020 0.000 0.714 103 K HN 0.412 nan 8.250 nan 0.000 0.438 104 E N 0.273 120.445 120.200 -0.047 0.000 2.516 104 E HA -0.045 4.305 4.350 0.001 0.000 0.199 104 E C -0.296 176.257 176.600 -0.078 0.000 1.069 104 E CA 0.107 56.474 56.400 -0.054 0.000 0.876 104 E CB -0.116 29.554 29.700 -0.051 0.000 0.843 104 E HN 0.522 nan 8.360 nan 0.000 0.530 105 R N 0.922 121.363 120.500 -0.099 0.000 3.251 105 R HA -0.216 4.125 4.340 0.001 0.000 0.249 105 R C -0.061 176.113 176.300 -0.211 0.000 0.949 105 R CA 0.547 56.553 56.100 -0.157 0.000 0.645 105 R CB -1.751 28.474 30.300 -0.126 0.000 1.065 105 R HN 0.120 nan 8.270 nan 0.000 0.452 106 Q N 0.436 120.119 119.800 -0.196 0.000 2.274 106 Q HA 0.306 4.647 4.340 0.001 0.000 0.268 106 Q C -1.275 174.667 176.000 -0.096 0.000 1.015 106 Q CA -0.639 55.068 55.803 -0.160 0.000 0.775 106 Q CB 1.071 29.763 28.738 -0.077 0.000 1.256 106 Q HN 0.234 nan 8.270 nan 0.000 0.442 107 Y N 2.735 123.037 120.300 0.003 0.000 2.397 107 Y HA 0.213 4.763 4.550 0.001 0.000 0.335 107 Y C 0.416 176.352 175.900 0.060 0.000 1.213 107 Y CA -0.638 57.490 58.100 0.046 0.000 1.391 107 Y CB 0.767 39.249 38.460 0.038 0.000 1.293 107 Y HN 0.458 nan 8.280 nan 0.000 0.557 108 L N 2.954 124.372 121.223 0.325 0.000 2.439 108 L HA 0.065 4.405 4.340 0.001 0.000 0.269 108 L C -0.052 176.988 176.870 0.282 0.000 1.179 108 L CA -0.580 54.397 54.840 0.229 0.000 0.828 108 L CB 0.150 42.359 42.059 0.251 0.000 1.106 108 L HN 0.570 nan 8.230 nan 0.000 0.467 109 D N 1.397 121.921 120.400 0.206 0.000 2.443 109 D HA -0.075 4.565 4.640 0.001 0.000 0.239 109 D C 0.913 177.393 176.300 0.300 0.000 1.136 109 D CA 0.202 54.325 54.000 0.205 0.000 0.879 109 D CB 0.983 41.882 40.800 0.165 0.000 1.195 109 D HN 0.585 nan 8.370 nan 0.000 0.443 110 E N 1.622 121.984 120.200 0.271 0.000 2.118 110 E HA -0.227 4.124 4.350 0.001 0.000 0.195 110 E C 1.119 177.813 176.600 0.157 0.000 0.992 110 E CA 1.084 57.644 56.400 0.267 0.000 0.804 110 E CB 0.265 30.099 29.700 0.225 0.000 0.741 110 E HN 0.345 nan 8.360 nan 0.000 0.458 111 E N -0.058 120.258 120.200 0.193 0.000 2.130 111 E HA -0.210 4.141 4.350 0.001 0.000 0.196 111 E C 1.839 178.563 176.600 0.207 0.000 0.998 111 E CA 0.965 57.506 56.400 0.236 0.000 0.806 111 E CB -0.358 29.514 29.700 0.287 0.000 0.738 111 E HN 0.376 nan 8.360 nan 0.000 0.459 112 F N 1.258 121.255 119.950 0.078 0.000 2.146 112 F HA -0.162 4.366 4.527 0.002 0.000 0.298 112 F C 2.211 178.001 175.800 -0.016 0.000 1.096 112 F CA 0.851 58.877 58.000 0.044 0.000 1.275 112 F CB -0.240 38.787 39.000 0.044 0.000 1.008 112 F HN -0.223 nan 8.300 nan 0.000 0.480 113 V N 0.963 120.826 119.914 -0.085 0.000 2.407 113 V HA -0.301 3.819 4.120 0.001 0.000 0.248 113 V C 2.501 178.401 176.094 -0.323 0.000 1.055 113 V CA 1.874 64.017 62.300 -0.261 0.000 1.049 113 V CB -0.829 30.879 31.823 -0.193 0.000 0.662 113 V HN 0.376 nan 8.190 nan 0.000 0.455 114 L N -0.607 120.439 121.223 -0.294 0.000 2.083 114 L HA -0.158 4.182 4.340 0.001 0.000 0.209 114 L C 2.803 179.400 176.870 -0.454 0.000 1.083 114 L CA 1.561 56.118 54.840 -0.471 0.000 0.752 114 L CB -0.633 40.934 42.059 -0.820 0.000 0.899 114 L HN 0.249 nan 8.230 nan 0.000 0.433 115 R N -0.430 119.886 120.500 -0.307 0.000 2.073 115 R HA -0.113 4.227 4.340 0.001 0.000 0.234 115 R C 2.286 178.404 176.300 -0.304 0.000 1.134 115 R CA 1.253 57.224 56.100 -0.215 0.000 0.952 115 R CB -0.542 29.693 30.300 -0.108 0.000 0.850 115 R HN 0.178 nan 8.270 nan 0.000 0.433 116 V N 1.702 121.343 119.914 -0.455 0.000 2.295 116 V HA -0.303 3.817 4.120 0.001 0.000 0.246 116 V C 2.449 178.372 176.094 -0.285 0.000 1.049 116 V CA 1.969 64.025 62.300 -0.406 0.000 1.024 116 V CB -0.452 31.058 31.823 -0.522 0.000 0.648 116 V HN 0.369 nan 8.190 nan 0.000 0.447 117 M N -0.135 119.290 119.600 -0.293 0.000 2.065 117 M HA -0.226 4.255 4.480 0.001 0.000 0.259 117 M C 2.218 178.391 176.300 -0.212 0.000 1.069 117 M CA 2.596 57.753 55.300 -0.238 0.000 1.110 117 M CB -0.427 32.025 32.600 -0.246 0.000 1.328 117 M HN 0.394 nan 8.290 nan 0.000 0.405 118 T N 0.632 115.034 114.554 -0.252 0.000 2.708 118 T HA -0.189 4.162 4.350 0.001 0.000 0.266 118 T C 1.745 176.315 174.700 -0.216 0.000 1.037 118 T CA 1.879 63.818 62.100 -0.268 0.000 1.146 118 T CB -0.290 68.344 68.868 -0.391 0.000 0.865 118 T HN 0.571 nan 8.240 nan 0.000 0.435 119 Q N 0.150 119.838 119.800 -0.186 0.000 2.123 119 Q HA 0.146 4.487 4.340 0.001 0.000 0.199 119 Q C 2.416 178.373 176.000 -0.071 0.000 0.966 119 Q CA 0.775 56.518 55.803 -0.099 0.000 0.845 119 Q CB -0.206 28.489 28.738 -0.072 0.000 0.907 119 Q HN 0.443 nan 8.270 nan 0.000 0.439 120 L N 0.097 121.256 121.223 -0.108 0.000 2.156 120 L HA -0.122 4.218 4.340 0.001 0.000 0.208 120 L C 2.224 179.034 176.870 -0.099 0.000 1.095 120 L CA 0.984 55.765 54.840 -0.098 0.000 0.770 120 L CB -0.403 41.589 42.059 -0.112 0.000 0.914 120 L HN 0.252 nan 8.230 nan 0.000 0.439 121 T N 0.319 114.813 114.554 -0.101 0.000 2.788 121 T HA -0.151 4.200 4.350 0.001 0.000 0.268 121 T C 1.955 176.609 174.700 -0.076 0.000 1.044 121 T CA 1.163 63.213 62.100 -0.083 0.000 1.139 121 T CB -0.136 68.687 68.868 -0.074 0.000 0.867 121 T HN 0.196 nan 8.240 nan 0.000 0.454 122 L N 0.552 121.744 121.223 -0.052 0.000 2.109 122 L HA 0.030 4.370 4.340 0.001 0.000 0.207 122 L C 3.003 179.779 176.870 -0.155 0.000 1.086 122 L CA 0.895 55.730 54.840 -0.008 0.000 0.760 122 L CB -0.601 41.534 42.059 0.127 0.000 0.910 122 L HN 0.219 nan 8.230 nan 0.000 0.437 123 A N 0.275 122.989 122.820 -0.178 0.000 1.883 123 A HA -0.187 4.133 4.320 0.001 0.000 0.217 123 A C 2.261 179.685 177.584 -0.268 0.000 1.186 123 A CA 1.484 53.343 52.037 -0.298 0.000 0.624 123 A CB -0.722 18.205 19.000 -0.122 0.000 0.822 123 A HN 0.337 nan 8.150 nan 0.000 0.444 124 L N -0.631 120.453 121.223 -0.231 0.000 2.017 124 L HA -0.230 4.110 4.340 0.001 0.000 0.208 124 L C 2.671 179.218 176.870 -0.539 0.000 1.073 124 L CA 2.028 56.641 54.840 -0.379 0.000 0.745 124 L CB -0.452 41.417 42.059 -0.316 0.000 0.894 124 L HN 0.523 nan 8.230 nan 0.000 0.432 125 K N 0.359 120.586 120.400 -0.289 0.000 2.074 125 K HA -0.293 4.027 4.320 0.001 0.000 0.209 125 K C 2.034 178.558 176.600 -0.128 0.000 1.048 125 K CA 2.073 58.275 56.287 -0.142 0.000 0.926 125 K CB 0.014 32.494 32.500 -0.033 0.000 0.713 125 K HN 0.132 nan 8.250 nan 0.000 0.444 126 E N 0.374 120.454 120.200 -0.201 0.000 2.107 126 E HA -0.124 4.226 4.350 0.001 0.000 0.191 126 E C 1.790 178.320 176.600 -0.118 0.000 0.982 126 E CA 1.576 57.879 56.400 -0.162 0.000 0.809 126 E CB -0.371 29.112 29.700 -0.361 0.000 0.756 126 E HN 0.417 nan 8.360 nan 0.000 0.459 127 C N 0.238 119.439 119.300 -0.165 0.000 2.429 127 C HA -0.093 4.367 4.460 0.001 0.000 0.277 127 C C 2.396 177.403 174.990 0.028 0.000 1.262 127 C CA 1.239 60.210 59.018 -0.078 0.000 1.733 127 C CB -1.467 26.241 27.740 -0.053 0.000 2.010 127 C HN 0.576 nan 8.230 nan 0.000 0.483 128 H N -0.292 118.777 119.070 -0.001 0.000 2.357 128 H HA -0.119 4.435 4.556 -0.003 0.000 0.301 128 H C 2.568 177.897 175.328 0.001 0.000 1.082 128 H CA 1.084 57.135 56.048 0.005 0.000 1.342 128 H CB -0.113 29.655 29.762 0.010 0.000 1.389 128 H HN 0.373 nan 8.280 nan 0.000 0.511 129 R N 1.044 121.615 120.500 0.117 0.000 2.120 129 R HA -0.103 4.238 4.340 0.001 0.000 0.234 129 R C 1.678 178.003 176.300 0.043 0.000 1.123 129 R CA 0.872 57.012 56.100 0.067 0.000 0.975 129 R CB 0.156 30.484 30.300 0.047 0.000 0.866 129 R HN 0.166 nan 8.270 nan 0.000 0.446 130 R N 0.061 120.578 120.500 0.029 0.000 2.280 130 R HA 0.116 4.457 4.340 0.001 0.000 0.207 130 R C 0.526 176.833 176.300 0.012 0.000 1.043 130 R CA 0.370 56.474 56.100 0.008 0.000 1.006 130 R CB -0.002 30.286 30.300 -0.020 0.000 0.885 130 R HN 0.093 nan 8.270 nan 0.000 0.467 142 L N 4.510 125.769 121.223 0.060 0.000 2.302 142 L HA 0.504 4.845 4.340 0.001 0.000 0.285 142 L C -0.301 176.656 176.870 0.144 0.000 1.090 142 L CA 0.333 55.214 54.840 0.068 0.000 0.866 142 L CB -0.312 41.800 42.059 0.089 0.000 1.244 142 L HN 0.461 nan 8.230 nan 0.000 0.435 143 K N 3.376 123.794 120.400 0.030 0.000 2.533 143 K HA 0.667 4.987 4.320 0.001 0.000 0.272 143 K C -2.699 173.864 176.600 -0.062 0.000 0.985 143 K CA -1.711 54.562 56.287 -0.024 0.000 0.876 143 K CB 1.112 33.488 32.500 -0.207 0.000 1.452 143 K HN -0.091 nan 8.250 nan 0.000 0.439 144 P HA -0.133 nan 4.420 nan 0.000 0.218 144 P C 1.018 178.205 177.300 -0.188 0.000 1.149 144 P CA 1.559 64.607 63.100 -0.087 0.000 0.817 144 P CB -0.011 31.667 31.700 -0.037 0.000 0.785 145 A N -0.394 122.327 122.820 -0.166 0.000 2.125 145 A HA -0.147 4.173 4.320 0.001 0.000 0.219 145 A C 1.672 179.070 177.584 -0.310 0.000 1.156 145 A CA 1.457 53.386 52.037 -0.180 0.000 0.671 145 A CB -1.036 17.917 19.000 -0.078 0.000 0.794 145 A HN 0.139 nan 8.150 nan 0.000 0.459 146 N N -0.511 118.004 118.700 -0.309 0.000 2.251 146 N HA 0.219 4.959 4.740 0.001 0.000 0.217 146 N C -0.860 174.355 175.510 -0.492 0.000 1.124 146 N CA 0.255 53.124 53.050 -0.302 0.000 0.843 146 N CB 0.977 39.379 38.487 -0.141 0.000 1.024 146 N HN 0.162 nan 8.380 nan 0.000 0.501 147 V N 1.301 120.775 119.914 -0.733 0.000 2.487 147 V HA 0.503 4.623 4.120 0.001 0.000 0.298 147 V C -0.687 174.985 176.094 -0.704 0.000 1.028 147 V CA -0.703 61.302 62.300 -0.492 0.000 0.860 147 V CB 1.388 33.067 31.823 -0.240 0.000 0.991 147 V HN -0.082 nan 8.190 nan 0.000 0.427 148 F N 4.170 124.112 119.950 -0.015 0.000 2.561 148 F HA 0.722 5.249 4.527 -0.001 0.000 0.321 148 F C -0.132 175.669 175.800 0.001 0.000 1.065 148 F CA -0.836 57.158 58.000 -0.009 0.000 0.934 148 F CB 1.824 40.808 39.000 -0.027 0.000 1.215 148 F HN 0.166 nan 8.300 nan 0.000 0.471 149 L N 2.151 123.480 121.223 0.177 0.000 2.346 149 L HA 0.459 4.799 4.340 0.001 0.000 0.276 149 L C -0.558 176.346 176.870 0.057 0.000 1.006 149 L CA -0.990 53.921 54.840 0.118 0.000 0.817 149 L CB 1.508 43.645 42.059 0.130 0.000 1.272 149 L HN 0.622 nan 8.230 nan 0.000 0.421 150 D N 1.524 121.951 120.400 0.044 0.000 2.496 150 D HA 0.161 4.802 4.640 0.001 0.000 0.283 150 D C 1.098 177.406 176.300 0.012 0.000 1.214 150 D CA -0.334 53.663 54.000 -0.004 0.000 1.089 150 D CB 0.654 41.464 40.800 0.018 0.000 1.141 150 D HN 0.499 nan 8.370 nan 0.000 0.580 151 G N -1.745 107.065 108.800 0.016 0.000 2.985 151 G HA2 -0.064 3.897 3.960 0.001 0.000 0.209 151 G HA3 -0.064 3.897 3.960 0.001 0.000 0.209 151 G C 0.753 175.688 174.900 0.059 0.000 1.165 151 G CA -0.053 45.069 45.100 0.036 0.000 0.776 151 G HN 0.441 nan 8.290 nan 0.000 0.541 152 K N 0.437 120.882 120.400 0.076 0.000 3.123 152 K HA 0.193 4.513 4.320 0.001 0.000 0.209 152 K C 0.325 176.993 176.600 0.114 0.000 1.132 152 K CA -0.324 56.017 56.287 0.090 0.000 0.992 152 K CB -0.235 32.324 32.500 0.099 0.000 0.773 152 K HN 0.173 nan 8.250 nan 0.000 0.458 153 Q N -0.425 119.448 119.800 0.122 0.000 2.489 153 Q HA -0.189 4.151 4.340 0.001 0.000 0.259 153 Q C -0.875 175.217 176.000 0.153 0.000 0.934 153 Q CA 0.715 56.617 55.803 0.164 0.000 1.131 153 Q CB -1.333 27.508 28.738 0.171 0.000 1.472 153 Q HN 0.453 nan 8.270 nan 0.000 0.560 154 N N 0.213 118.987 118.700 0.124 0.000 2.492 154 N HA 0.528 5.269 4.740 0.001 0.000 0.289 154 N C -0.401 175.157 175.510 0.081 0.000 1.133 154 N CA -0.360 52.749 53.050 0.099 0.000 0.961 154 N CB 1.775 40.317 38.487 0.091 0.000 1.186 154 N HN -0.091 nan 8.380 nan 0.000 0.493 155 V N 1.577 121.520 119.914 0.048 0.000 2.495 155 V HA 0.409 4.530 4.120 0.001 0.000 0.298 155 V C -0.222 175.895 176.094 0.038 0.000 1.031 155 V CA -0.639 61.678 62.300 0.027 0.000 0.871 155 V CB 1.501 33.294 31.823 -0.050 0.000 0.988 155 V HN 0.517 nan 8.190 nan 0.000 0.432 156 K N 4.012 124.453 120.400 0.068 0.000 2.443 156 K HA 0.564 4.884 4.320 0.001 0.000 0.252 156 K C -1.348 175.323 176.600 0.119 0.000 0.933 156 K CA -0.908 55.433 56.287 0.091 0.000 0.792 156 K CB 2.585 35.142 32.500 0.094 0.000 1.185 156 K HN 0.426 nan 8.250 nan 0.000 0.425 157 L N 2.411 123.682 121.223 0.080 0.000 2.331 157 L HA 0.435 4.775 4.340 0.001 0.000 0.278 157 L C 0.222 177.120 176.870 0.047 0.000 1.106 157 L CA 0.812 55.664 54.840 0.021 0.000 0.824 157 L CB 0.787 42.839 42.059 -0.013 0.000 1.142 157 L HN 0.817 nan 8.230 nan 0.000 0.443 158 G N 2.050 110.862 108.800 0.020 0.000 3.257 158 G HA2 0.418 4.378 3.960 0.001 0.000 0.205 158 G HA3 0.418 4.378 3.960 0.001 0.000 0.205 158 G C -0.274 174.435 174.900 -0.317 0.000 1.234 158 G CA 0.363 45.498 45.100 0.059 0.000 0.918 158 G HN 0.661 nan 8.290 nan 0.000 0.602 159 D N -1.570 118.879 120.400 0.082 0.000 4.471 159 D HA -0.235 4.405 4.640 0.001 0.000 0.191 159 D C 0.452 176.825 176.300 0.120 0.000 0.625 159 D CA 2.345 56.391 54.000 0.075 0.000 1.190 159 D CB -1.154 39.673 40.800 0.044 0.000 0.677 159 D HN 0.947 nan 8.370 nan 0.000 0.467 180 P HA 0.300 nan 4.420 nan 0.000 0.225 180 P C 0.402 177.692 177.300 -0.017 0.000 1.813 180 P CA -0.469 62.566 63.100 -0.108 0.000 1.013 180 P CB -0.382 31.283 31.700 -0.059 0.000 1.961 181 Y N -0.101 120.245 120.300 0.076 0.000 2.181 181 Y HA -0.250 4.301 4.550 0.000 0.000 0.284 181 Y C 1.343 177.536 175.900 0.490 0.000 1.179 181 Y CA 1.250 59.485 58.100 0.225 0.000 1.179 181 Y CB -0.419 38.151 38.460 0.184 0.000 0.973 181 Y HN 0.182 nan 8.280 nan 0.000 0.519 182 Y N -1.041 119.425 120.300 0.277 0.000 2.493 182 Y HA 0.153 4.703 4.550 -0.000 0.000 0.275 182 Y C 0.631 176.725 175.900 0.323 0.000 1.183 182 Y CA -1.196 57.082 58.100 0.297 0.000 1.258 182 Y CB -0.924 37.651 38.460 0.192 0.000 1.108 182 Y HN 0.055 nan 8.280 nan 0.000 0.521 183 M N 1.689 121.483 119.600 0.324 0.000 2.268 183 M HA 0.129 4.610 4.480 0.001 0.000 0.349 183 M C 0.596 176.817 176.300 -0.132 0.000 1.485 183 M CA -0.020 55.334 55.300 0.089 0.000 1.094 183 M CB 0.294 32.895 32.600 0.002 0.000 1.843 183 M HN 0.199 nan 8.290 nan 0.000 0.460 184 S N 5.653 121.118 115.700 -0.392 0.000 2.592 184 S HA 0.447 4.917 4.470 0.001 0.000 0.271 184 S C -2.043 172.089 174.600 -0.780 0.000 1.326 184 S CA -1.061 56.475 58.200 -1.106 0.000 1.024 184 S CB 0.487 63.209 63.200 -0.798 0.000 0.921 184 S HN 0.662 nan 8.310 nan 0.000 0.527 185 P HA -0.181 nan 4.420 nan 0.000 0.215 185 P C 1.666 178.750 177.300 -0.359 0.000 1.153 185 P CA 1.469 64.232 63.100 -0.561 0.000 0.853 185 P CB -0.064 31.307 31.700 -0.549 0.000 0.788 186 E N -0.195 119.801 120.200 -0.339 0.000 2.072 186 E HA -0.202 4.148 4.350 0.001 0.000 0.190 186 E C 2.138 178.635 176.600 -0.171 0.000 0.982 186 E CA 1.675 57.949 56.400 -0.210 0.000 0.803 186 E CB -1.481 28.118 29.700 -0.168 0.000 0.755 186 E HN 0.246 nan 8.360 nan 0.000 0.453 187 Q N 1.173 120.859 119.800 -0.189 0.000 2.364 187 Q HA 0.122 4.462 4.340 0.001 0.000 0.207 187 Q C 1.982 177.906 176.000 -0.127 0.000 0.970 187 Q CA 1.564 57.288 55.803 -0.132 0.000 0.888 187 Q CB -0.789 27.881 28.738 -0.114 0.000 0.951 187 Q HN 0.503 nan 8.270 nan 0.000 0.469 188 M N 0.406 119.904 119.600 -0.170 0.000 2.200 188 M HA -0.014 4.466 4.480 0.001 0.000 0.265 188 M C -0.217 176.015 176.300 -0.114 0.000 1.066 188 M CA 0.995 56.207 55.300 -0.147 0.000 1.127 188 M CB 0.358 32.843 32.600 -0.192 0.000 1.379 188 M HN 0.439 nan 8.290 nan 0.000 0.420 195 E N 1.208 121.315 120.200 -0.155 0.000 2.265 195 E HA -0.094 4.256 4.350 0.001 0.000 0.196 195 E C 0.806 177.368 176.600 -0.062 0.000 0.996 195 E CA 0.683 56.917 56.400 -0.278 0.000 0.832 195 E CB 0.326 29.672 29.700 -0.590 0.000 0.756 195 E HN 0.399 nan 8.360 nan 0.000 0.491 196 K N 0.510 120.898 120.400 -0.020 0.000 2.288 196 K HA 0.011 4.332 4.320 0.001 0.000 0.201 196 K C 2.125 178.774 176.600 0.081 0.000 1.048 196 K CA 0.559 56.871 56.287 0.042 0.000 0.956 196 K CB -0.085 32.434 32.500 0.033 0.000 0.746 196 K HN -0.006 nan 8.250 nan 0.000 0.461 197 S N 1.800 117.530 115.700 0.050 0.000 2.382 197 S HA -0.128 4.342 4.470 0.001 0.000 0.228 197 S C 1.288 175.980 174.600 0.153 0.000 1.027 197 S CA 1.348 59.592 58.200 0.073 0.000 0.991 197 S CB -0.174 63.032 63.200 0.011 0.000 0.823 197 S HN 0.286 nan 8.310 nan 0.000 0.469 198 D N 1.522 122.009 120.400 0.145 0.000 2.144 198 D HA -0.026 4.615 4.640 0.001 0.000 0.199 198 D C 1.837 178.227 176.300 0.151 0.000 0.984 198 D CA 0.615 54.719 54.000 0.174 0.000 0.834 198 D CB -0.270 40.684 40.800 0.255 0.000 0.955 198 D HN 0.261 nan 8.370 nan 0.000 0.465 199 I N 0.471 121.129 120.570 0.146 0.000 2.226 199 I HA -0.227 3.944 4.170 0.001 0.000 0.245 199 I C 2.387 178.558 176.117 0.090 0.000 1.100 199 I CA 0.762 62.120 61.300 0.098 0.000 1.374 199 I CB -1.178 36.878 38.000 0.092 0.000 1.057 199 I HN 0.293 nan 8.210 nan 0.000 0.413 200 W N 2.315 123.599 121.300 -0.028 0.000 2.335 200 W HA -0.249 4.410 4.660 -0.001 0.000 0.311 200 W C 2.521 178.983 176.519 -0.096 0.000 1.213 200 W CA 2.045 59.358 57.345 -0.052 0.000 1.274 200 W CB -0.435 29.005 29.460 -0.032 0.000 1.148 200 W HN 0.106 nan 8.180 nan 0.000 0.498 201 S N 1.245 117.071 115.700 0.210 0.000 2.382 201 S HA -0.223 4.247 4.470 0.001 0.000 0.228 201 S C 1.699 176.211 174.600 -0.147 0.000 1.027 201 S CA 1.486 59.736 58.200 0.082 0.000 0.991 201 S CB -0.795 62.542 63.200 0.228 0.000 0.823 201 S HN 0.271 nan 8.310 nan 0.000 0.469 202 L N 2.240 123.407 121.223 -0.095 0.000 2.056 202 L HA 0.072 4.412 4.340 0.001 0.000 0.207 202 L C 2.257 178.971 176.870 -0.259 0.000 1.078 202 L CA 1.928 56.682 54.840 -0.143 0.000 0.749 202 L CB -1.374 40.631 42.059 -0.090 0.000 0.901 202 L HN 0.286 nan 8.230 nan 0.000 0.433 203 G N -1.089 107.525 108.800 -0.310 0.000 2.440 203 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 203 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 203 G C 1.592 176.170 174.900 -0.536 0.000 1.154 203 G CA 1.117 45.971 45.100 -0.410 0.000 0.767 203 G HN 0.542 nan 8.290 nan 0.000 0.552 204 C N -0.149 118.715 119.300 -0.727 0.000 2.429 204 C HA 0.080 4.541 4.460 0.001 0.000 0.277 204 C C 2.744 177.275 174.990 -0.766 0.000 1.262 204 C CA 0.695 59.179 59.018 -0.890 0.000 1.733 204 C CB -1.078 25.909 27.740 -1.255 0.000 2.010 204 C HN 0.505 nan 8.230 nan 0.000 0.483 205 L N 0.274 121.079 121.223 -0.697 0.000 2.017 205 L HA -0.129 4.211 4.340 0.001 0.000 0.208 205 L C 2.401 179.152 176.870 -0.198 0.000 1.073 205 L CA 1.665 56.347 54.840 -0.263 0.000 0.745 205 L CB -0.317 41.697 42.059 -0.075 0.000 0.894 205 L HN 0.341 nan 8.230 nan 0.000 0.432 206 L N -1.451 119.624 121.223 -0.247 0.000 2.093 206 L HA -0.246 4.094 4.340 0.001 0.000 0.208 206 L C 2.513 179.219 176.870 -0.273 0.000 1.085 206 L CA 1.166 55.856 54.840 -0.250 0.000 0.755 206 L CB -0.706 41.196 42.059 -0.262 0.000 0.904 206 L HN 0.330 nan 8.230 nan 0.000 0.435 207 Y N 0.993 121.046 120.300 -0.413 0.000 2.181 207 Y HA -0.286 4.264 4.550 0.000 0.000 0.288 207 Y C 2.620 178.313 175.900 -0.345 0.000 1.146 207 Y CA 1.951 59.790 58.100 -0.435 0.000 1.164 207 Y CB -0.091 38.033 38.460 -0.560 0.000 0.982 207 Y HN 0.198 nan 8.280 nan 0.000 0.515 208 E N -0.135 120.046 120.200 -0.033 0.000 2.150 208 E HA -0.177 4.173 4.350 0.001 0.000 0.193 208 E C 2.190 178.744 176.600 -0.076 0.000 0.985 208 E CA 0.959 57.351 56.400 -0.014 0.000 0.814 208 E CB -0.258 29.461 29.700 0.033 0.000 0.752 208 E HN 0.568 nan 8.360 nan 0.000 0.466 209 L N 0.161 121.316 121.223 -0.113 0.000 2.046 209 L HA -0.244 4.096 4.340 0.001 0.000 0.208 209 L C 2.541 179.324 176.870 -0.144 0.000 1.077 209 L CA 1.060 55.852 54.840 -0.080 0.000 0.747 209 L CB -0.271 41.735 42.059 -0.088 0.000 0.896 209 L HN 0.430 nan 8.230 nan 0.000 0.432 210 C N -0.859 118.212 119.300 -0.383 0.000 2.476 210 C HA -0.014 4.447 4.460 0.001 0.000 0.278 210 C C 2.924 177.666 174.990 -0.412 0.000 1.274 210 C CA 0.678 59.308 59.018 -0.645 0.000 1.713 210 C CB -0.897 26.167 27.740 -1.125 0.000 2.039 210 C HN 0.601 nan 8.230 nan 0.000 0.484 211 A N -0.558 122.009 122.820 -0.421 0.000 2.132 211 A HA 0.345 4.666 4.320 0.001 0.000 0.213 211 A C 1.319 178.929 177.584 0.044 0.000 1.154 211 A CA 0.473 52.362 52.037 -0.247 0.000 0.753 211 A CB -0.413 18.379 19.000 -0.346 0.000 0.826 211 A HN 0.657 nan 8.150 nan 0.000 0.469 212 L N -2.063 119.180 121.223 0.033 0.000 4.291 212 L HA -0.217 4.124 4.340 0.001 0.000 0.413 212 L C -0.047 176.842 176.870 0.032 0.000 1.162 212 L CA 0.761 55.644 54.840 0.071 0.000 0.961 212 L CB -2.253 39.889 42.059 0.139 0.000 2.095 212 L HN 0.815 nan 8.230 nan 0.000 0.838 213 M N -3.432 116.180 119.600 0.021 0.000 2.534 213 M HA 0.749 5.229 4.480 0.001 0.000 0.280 213 M C -3.020 173.291 176.300 0.018 0.000 1.217 213 M CA -1.846 53.448 55.300 -0.011 0.000 0.893 213 M CB 2.267 34.868 32.600 0.002 0.000 1.730 213 M HN -0.321 nan 8.290 nan 0.000 0.483 214 P HA 0.320 nan 4.420 nan 0.000 0.274 214 P C -2.226 174.895 177.300 -0.298 0.000 1.246 214 P CA -1.033 61.988 63.100 -0.133 0.000 0.795 214 P CB -0.174 31.420 31.700 -0.176 0.000 1.006 215 P HA 0.006 nan 4.420 nan 0.000 0.225 215 P C -0.407 176.288 177.300 -1.009 0.000 1.156 215 P CA 1.324 63.541 63.100 -1.471 0.000 0.787 215 P CB 0.132 30.447 31.700 -2.308 0.000 0.802 216 F N 0.627 120.492 119.950 -0.142 0.000 2.539 216 F HA 0.366 4.893 4.527 0.000 0.000 0.328 216 F C 0.625 176.491 175.800 0.110 0.000 1.148 216 F CA -0.649 57.364 58.000 0.021 0.000 0.940 216 F CB 1.444 40.498 39.000 0.091 0.000 1.194 216 F HN -0.289 nan 8.300 nan 0.000 0.438 217 T N 0.178 114.861 114.554 0.214 0.000 2.924 217 T HA 0.999 5.350 4.350 0.001 0.000 0.291 217 T C -0.657 174.078 174.700 0.058 0.000 1.045 217 T CA -0.849 61.356 62.100 0.176 0.000 1.015 217 T CB 2.242 71.127 68.868 0.028 0.000 1.103 217 T HN 1.125 nan 8.240 nan 0.000 0.496 218 A N 0.635 123.431 122.820 -0.041 0.000 2.549 218 A HA 0.619 4.940 4.320 0.001 0.000 0.291 218 A C -0.513 176.932 177.584 -0.232 0.000 1.034 218 A CA -0.962 50.982 52.037 -0.155 0.000 0.655 218 A CB -0.037 18.957 19.000 -0.009 0.000 1.299 218 A HN 0.744 nan 8.150 nan 0.000 0.427 219 F N 1.184 121.172 119.950 0.064 0.000 2.743 219 F HA 0.209 4.737 4.527 0.001 0.000 0.297 219 F C 1.419 177.227 175.800 0.013 0.000 1.131 219 F CA 1.286 59.312 58.000 0.043 0.000 1.426 219 F CB 0.551 39.575 39.000 0.041 0.000 1.116 219 F HN 0.665 nan 8.300 nan 0.000 0.583 220 S N -1.662 114.120 115.700 0.136 0.000 2.618 220 S HA 0.224 4.695 4.470 0.001 0.000 0.277 220 S C 0.255 174.859 174.600 0.006 0.000 1.138 220 S CA -0.842 57.396 58.200 0.063 0.000 0.844 220 S CB 1.955 65.195 63.200 0.067 0.000 1.127 220 S HN 0.122 nan 8.310 nan 0.000 0.474 221 Q N 0.487 120.275 119.800 -0.020 0.000 2.167 221 Q HA -0.042 4.298 4.340 0.001 0.000 0.202 221 Q C 2.275 178.255 176.000 -0.032 0.000 0.970 221 Q CA 1.749 57.524 55.803 -0.046 0.000 0.855 221 Q CB -0.542 28.165 28.738 -0.052 0.000 0.911 221 Q HN 0.866 nan 8.270 nan 0.000 0.438 222 K N 0.965 121.356 120.400 -0.015 0.000 2.097 222 K HA -0.175 4.146 4.320 0.001 0.000 0.205 222 K C 1.557 178.154 176.600 -0.005 0.000 1.050 222 K CA 1.465 57.744 56.287 -0.012 0.000 0.938 222 K CB -0.688 31.810 32.500 -0.003 0.000 0.718 222 K HN 0.518 nan 8.250 nan 0.000 0.442 223 E N -0.151 120.057 120.200 0.013 0.000 2.047 223 E HA -0.144 4.207 4.350 0.001 0.000 0.191 223 E C 2.132 178.742 176.600 0.016 0.000 0.987 223 E CA 1.170 57.586 56.400 0.026 0.000 0.799 223 E CB -0.097 29.636 29.700 0.054 0.000 0.752 223 E HN 0.312 nan 8.360 nan 0.000 0.449 224 L N 1.253 122.480 121.223 0.006 0.000 2.021 224 L HA -0.226 4.114 4.340 0.001 0.000 0.215 224 L C 2.335 179.185 176.870 -0.034 0.000 1.074 224 L CA 2.493 57.336 54.840 0.005 0.000 0.760 224 L CB -0.801 41.242 42.059 -0.027 0.000 0.889 224 L HN 0.204 nan 8.230 nan 0.000 0.433 225 A N -0.807 121.981 122.820 -0.053 0.000 1.902 225 A HA -0.067 4.253 4.320 0.001 0.000 0.217 225 A C 2.357 179.888 177.584 -0.088 0.000 1.181 225 A CA 1.564 53.549 52.037 -0.087 0.000 0.623 225 A CB -1.601 17.354 19.000 -0.075 0.000 0.818 225 A HN 0.558 nan 8.150 nan 0.000 0.443 226 G N -0.083 108.689 108.800 -0.047 0.000 2.491 226 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 226 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 226 G C 1.687 176.569 174.900 -0.029 0.000 1.180 226 G CA 1.209 46.291 45.100 -0.031 0.000 0.774 226 G HN 0.567 nan 8.290 nan 0.000 0.562 227 K N -0.058 120.340 120.400 -0.004 0.000 2.032 227 K HA -0.029 4.291 4.320 0.001 0.000 0.209 227 K C 2.524 179.052 176.600 -0.119 0.000 1.048 227 K CA 1.209 57.526 56.287 0.051 0.000 0.927 227 K CB -0.329 32.276 32.500 0.176 0.000 0.712 227 K HN 0.353 nan 8.250 nan 0.000 0.441 228 I N 0.860 121.206 120.570 -0.374 0.000 2.163 228 I HA -0.306 3.865 4.170 0.001 0.000 0.243 228 I C 2.437 178.330 176.117 -0.373 0.000 1.085 228 I CA 1.377 62.236 61.300 -0.735 0.000 1.347 228 I CB -0.254 37.429 38.000 -0.529 0.000 1.044 228 I HN 0.153 nan 8.210 nan 0.000 0.408 229 R N 0.232 120.603 120.500 -0.214 0.000 2.148 229 R HA -0.180 4.161 4.340 0.001 0.000 0.227 229 R C 2.111 178.378 176.300 -0.056 0.000 1.103 229 R CA 1.111 57.129 56.100 -0.137 0.000 0.983 229 R CB -0.186 30.050 30.300 -0.108 0.000 0.874 229 R HN 0.426 nan 8.270 nan 0.000 0.451 230 E N -0.337 119.851 120.200 -0.020 0.000 2.216 230 E HA -0.060 4.291 4.350 0.001 0.000 0.192 230 E C 0.763 177.428 176.600 0.108 0.000 0.988 230 E CA 0.756 57.181 56.400 0.041 0.000 0.834 230 E CB 0.221 29.954 29.700 0.055 0.000 0.772 230 E HN 0.404 nan 8.360 nan 0.000 0.479 231 G N 1.338 110.257 108.800 0.199 0.000 2.160 231 G HA2 -0.307 3.654 3.960 0.001 0.000 0.251 231 G HA3 -0.307 3.654 3.960 0.001 0.000 0.251 231 G C -0.214 174.916 174.900 0.382 0.000 1.008 231 G CA 0.657 46.005 45.100 0.412 0.000 0.724 231 G HN 0.207 nan 8.290 nan 0.000 0.514 232 K N -0.572 120.023 120.400 0.324 0.000 2.156 232 K HA 0.803 5.123 4.320 0.001 0.000 0.254 232 K C -0.159 176.470 176.600 0.049 0.000 0.950 232 K CA -0.646 55.620 56.287 -0.035 0.000 0.849 232 K CB 1.282 33.774 32.500 -0.014 0.000 1.100 232 K HN 0.465 nan 8.250 nan 0.000 0.434 233 F N -2.140 117.764 119.950 -0.076 0.000 2.741 233 F HA 0.467 4.995 4.527 0.001 0.000 0.311 233 F C -0.648 175.096 175.800 -0.094 0.000 1.149 233 F CA -1.542 56.320 58.000 -0.229 0.000 0.930 233 F CB 0.668 39.275 39.000 -0.655 0.000 1.312 233 F HN 0.161 nan 8.300 nan 0.000 0.450 234 R N 1.137 121.747 120.500 0.182 0.000 2.641 234 R HA 0.316 4.657 4.340 0.001 0.000 0.269 234 R C 0.208 176.636 176.300 0.212 0.000 1.074 234 R CA -0.836 55.346 56.100 0.138 0.000 1.133 234 R CB 0.672 31.038 30.300 0.109 0.000 1.029 234 R HN 0.694 nan 8.270 nan 0.000 0.488 235 R N 3.000 123.519 120.500 0.030 0.000 2.679 235 R HA 0.022 4.362 4.340 0.001 0.000 0.268 235 R C 0.575 176.753 176.300 -0.204 0.000 1.044 235 R CA -0.151 55.914 56.100 -0.059 0.000 1.105 235 R CB 0.322 30.502 30.300 -0.201 0.000 0.989 235 R HN 0.611 nan 8.270 nan 0.000 0.447 236 I N 1.379 121.755 120.570 -0.323 0.000 3.112 236 I HA 0.180 4.351 4.170 0.001 0.000 0.284 236 I C -2.093 173.777 176.117 -0.411 0.000 1.227 236 I CA -1.869 59.117 61.300 -0.523 0.000 1.369 236 I CB -0.079 37.547 38.000 -0.625 0.000 1.376 236 I HN 0.442 nan 8.210 nan 0.000 0.608 237 P HA -0.000 nan 4.420 nan 0.000 0.269 237 P C -0.372 176.758 177.300 -0.283 0.000 1.217 237 P CA 0.441 63.332 63.100 -0.349 0.000 0.783 237 P CB 0.156 31.551 31.700 -0.508 0.000 0.898 238 Y N 0.808 121.063 120.300 -0.075 0.000 2.509 238 Y HA -0.145 4.406 4.550 0.001 0.000 0.293 238 Y C 2.427 178.257 175.900 -0.117 0.000 1.133 238 Y CA 0.580 58.643 58.100 -0.063 0.000 1.283 238 Y CB -0.394 38.043 38.460 -0.038 0.000 1.001 238 Y HN 0.348 nan 8.280 nan 0.000 0.555 239 R N -0.047 120.380 120.500 -0.122 0.000 2.241 239 R HA -0.140 4.201 4.340 0.001 0.000 0.224 239 R C -0.582 175.477 176.300 -0.402 0.000 1.101 239 R CA 0.757 56.688 56.100 -0.282 0.000 0.995 239 R CB -0.823 29.227 30.300 -0.416 0.000 0.870 239 R HN 0.254 nan 8.270 nan 0.000 0.463 240 Y N 2.184 122.422 120.300 -0.104 0.000 2.310 240 Y HA 0.144 4.695 4.550 0.002 0.000 0.326 240 Y C 0.878 176.737 175.900 -0.068 0.000 1.151 240 Y CA -0.729 57.305 58.100 -0.110 0.000 1.195 240 Y CB 1.323 39.669 38.460 -0.190 0.000 1.210 240 Y HN 0.065 nan 8.280 nan 0.000 0.483 241 S N 0.686 116.449 115.700 0.105 0.000 2.573 241 S HA -0.024 4.446 4.470 0.001 0.000 0.277 241 S C 0.593 175.219 174.600 0.044 0.000 1.346 241 S CA -0.634 57.601 58.200 0.059 0.000 1.034 241 S CB 0.771 63.999 63.200 0.047 0.000 0.879 241 S HN 0.695 nan 8.310 nan 0.000 0.528 242 D N 1.804 122.228 120.400 0.040 0.000 2.158 242 D HA -0.118 4.523 4.640 0.001 0.000 0.197 242 D C 1.753 178.059 176.300 0.011 0.000 0.995 242 D CA 1.772 55.789 54.000 0.029 0.000 0.846 242 D CB -0.356 40.465 40.800 0.034 0.000 0.941 242 D HN 0.767 nan 8.370 nan 0.000 0.456 243 E N 0.322 120.528 120.200 0.010 0.000 2.051 243 E HA -0.129 4.221 4.350 0.001 0.000 0.192 243 E C 1.972 178.558 176.600 -0.024 0.000 0.991 243 E CA 0.267 56.666 56.400 -0.002 0.000 0.799 243 E CB -0.347 29.356 29.700 0.005 0.000 0.748 243 E HN 0.157 nan 8.360 nan 0.000 0.449 244 L N 1.264 122.469 121.223 -0.029 0.000 2.017 244 L HA -0.174 4.167 4.340 0.001 0.000 0.208 244 L C 1.904 178.716 176.870 -0.096 0.000 1.073 244 L CA 2.043 56.839 54.840 -0.074 0.000 0.745 244 L CB -0.821 41.196 42.059 -0.070 0.000 0.894 244 L HN 0.105 nan 8.230 nan 0.000 0.432 245 N N -0.424 118.232 118.700 -0.072 0.000 2.137 245 N HA -0.293 4.448 4.740 0.001 0.000 0.190 245 N C 1.933 177.421 175.510 -0.037 0.000 1.017 245 N CA 1.787 54.793 53.050 -0.074 0.000 0.859 245 N CB -0.211 38.246 38.487 -0.050 0.000 1.002 245 N HN 0.620 nan 8.380 nan 0.000 0.428 246 E N -0.174 120.012 120.200 -0.023 0.000 2.072 246 E HA -0.163 4.187 4.350 0.001 0.000 0.191 246 E C 2.086 178.676 176.600 -0.018 0.000 0.985 246 E CA 0.925 57.320 56.400 -0.008 0.000 0.801 246 E CB -0.204 29.493 29.700 -0.004 0.000 0.750 246 E HN 0.557 nan 8.360 nan 0.000 0.452 247 I N 0.551 121.097 120.570 -0.040 0.000 2.286 247 I HA -0.222 3.948 4.170 0.001 0.000 0.245 247 I C 2.180 178.252 176.117 -0.075 0.000 1.104 247 I CA 0.828 62.098 61.300 -0.050 0.000 1.397 247 I CB 0.014 37.976 38.000 -0.062 0.000 1.072 247 I HN 0.202 nan 8.210 nan 0.000 0.417 248 I N 0.443 120.948 120.570 -0.108 0.000 2.151 248 I HA -0.346 3.825 4.170 0.001 0.000 0.243 248 I C 2.387 178.429 176.117 -0.124 0.000 1.080 248 I CA 1.924 63.134 61.300 -0.151 0.000 1.339 248 I CB -0.702 37.183 38.000 -0.192 0.000 1.039 248 I HN 0.252 nan 8.210 nan 0.000 0.409 249 T N 0.073 114.614 114.554 -0.022 0.000 2.720 249 T HA -0.201 4.150 4.350 0.001 0.000 0.268 249 T C 2.055 176.801 174.700 0.077 0.000 1.037 249 T CA 1.228 63.393 62.100 0.108 0.000 1.144 249 T CB -0.260 68.706 68.868 0.163 0.000 0.864 249 T HN 0.276 nan 8.240 nan 0.000 0.444 250 R N 0.277 120.795 120.500 0.030 0.000 2.081 250 R HA 0.030 4.370 4.340 0.001 0.000 0.235 250 R C 2.516 178.834 176.300 0.029 0.000 1.131 250 R CA 1.326 57.448 56.100 0.038 0.000 0.960 250 R CB -0.292 30.021 30.300 0.022 0.000 0.856 250 R HN 0.421 nan 8.270 nan 0.000 0.436 251 M N 0.159 119.737 119.600 -0.037 0.000 2.279 251 M HA -0.145 4.336 4.480 0.001 0.000 0.264 251 M C 1.393 177.627 176.300 -0.110 0.000 1.062 251 M CA 1.284 56.546 55.300 -0.064 0.000 1.099 251 M CB 0.090 32.607 32.600 -0.138 0.000 1.394 251 M HN 0.124 nan 8.290 nan 0.000 0.426 252 L N -0.148 120.950 121.223 -0.208 0.000 2.653 252 L HA 0.096 4.437 4.340 0.001 0.000 0.232 252 L C 0.709 177.668 176.870 0.148 0.000 1.169 252 L CA -0.460 54.142 54.840 -0.398 0.000 0.951 252 L CB -0.781 40.852 42.059 -0.709 0.000 1.181 252 L HN 0.241 nan 8.230 nan 0.000 0.460 253 N N 1.081 119.915 118.700 0.223 0.000 2.458 253 N HA -0.009 4.732 4.740 0.001 0.000 0.258 253 N C 1.116 176.846 175.510 0.366 0.000 1.219 253 N CA 0.122 53.335 53.050 0.273 0.000 0.902 253 N CB 1.260 39.862 38.487 0.192 0.000 1.076 253 N HN 0.231 nan 8.380 nan 0.000 0.455 254 L N 2.028 123.419 121.223 0.281 0.000 2.131 254 L HA -0.106 4.235 4.340 0.001 0.000 0.210 254 L C 0.716 177.553 176.870 -0.055 0.000 1.092 254 L CA 1.081 56.002 54.840 0.135 0.000 0.759 254 L CB -0.209 41.894 42.059 0.074 0.000 0.903 254 L HN 0.319 nan 8.230 nan 0.000 0.435 255 K N 1.228 121.547 120.400 -0.136 0.000 2.285 255 K HA 0.041 4.362 4.320 0.001 0.000 0.286 255 K C 0.485 176.815 176.600 -0.450 0.000 1.072 255 K CA -0.170 55.816 56.287 -0.503 0.000 0.913 255 K CB 1.109 33.015 32.500 -0.990 0.000 1.067 255 K HN 0.066 nan 8.250 nan 0.000 0.479 256 D N 2.106 122.300 120.400 -0.343 0.000 2.190 256 D HA -0.265 4.376 4.640 0.001 0.000 0.200 256 D C 1.339 177.572 176.300 -0.112 0.000 0.992 256 D CA 1.658 55.573 54.000 -0.141 0.000 0.854 256 D CB -0.563 40.196 40.800 -0.069 0.000 0.936 256 D HN 0.713 nan 8.370 nan 0.000 0.462 257 Y N -1.491 118.762 120.300 -0.078 0.000 2.583 257 Y HA 0.182 4.731 4.550 -0.001 0.000 0.293 257 Y C 1.513 177.391 175.900 -0.036 0.000 1.157 257 Y CA 0.400 58.449 58.100 -0.084 0.000 1.315 257 Y CB -0.533 37.846 38.460 -0.135 0.000 1.021 257 Y HN 0.004 nan 8.280 nan 0.000 0.536 258 H N 0.804 119.852 119.070 -0.036 0.000 2.575 258 H HA 0.304 4.860 4.556 0.001 0.000 0.267 258 H C 0.237 175.590 175.328 0.043 0.000 0.966 258 H CA -0.247 55.830 56.048 0.048 0.000 1.165 258 H CB 0.187 29.949 29.762 0.001 0.000 1.433 258 H HN 0.328 nan 8.280 nan 0.000 0.544 259 R N 2.243 122.826 120.500 0.137 0.000 2.490 259 R HA 0.153 4.494 4.340 0.001 0.000 0.280 259 R C -2.258 174.100 176.300 0.097 0.000 1.077 259 R CA -1.595 54.570 56.100 0.110 0.000 1.065 259 R CB 0.129 30.493 30.300 0.105 0.000 1.003 259 R HN 0.091 nan 8.270 nan 0.000 0.470 260 P HA -0.013 nan 4.420 nan 0.000 0.271 260 P C -0.447 176.889 177.300 0.060 0.000 1.218 260 P CA -0.251 62.886 63.100 0.061 0.000 0.780 260 P CB 1.093 32.814 31.700 0.036 0.000 0.901 261 S N 1.337 117.074 115.700 0.061 0.000 2.608 261 S HA 0.089 4.559 4.470 0.001 0.000 0.261 261 S C 1.541 176.176 174.600 0.059 0.000 1.314 261 S CA -0.641 57.597 58.200 0.064 0.000 0.992 261 S CB -0.075 63.162 63.200 0.060 0.000 0.935 261 S HN 0.228 nan 8.310 nan 0.000 0.564 262 V N 1.553 121.513 119.914 0.076 0.000 2.324 262 V HA -0.201 3.919 4.120 0.001 0.000 0.250 262 V C 2.633 178.755 176.094 0.047 0.000 1.060 262 V CA 2.532 64.869 62.300 0.062 0.000 1.042 262 V CB -1.264 30.610 31.823 0.086 0.000 0.650 262 V HN 0.890 nan 8.190 nan 0.000 0.450 263 E N -0.270 119.962 120.200 0.053 0.000 2.106 263 E HA -0.185 4.165 4.350 0.001 0.000 0.192 263 E C 2.194 178.818 176.600 0.040 0.000 0.984 263 E CA 1.226 57.654 56.400 0.048 0.000 0.806 263 E CB -0.202 29.527 29.700 0.048 0.000 0.750 263 E HN 0.670 nan 8.360 nan 0.000 0.458 264 E N 0.192 120.416 120.200 0.040 0.000 2.106 264 E HA -0.136 4.215 4.350 0.001 0.000 0.192 264 E C 2.023 178.637 176.600 0.023 0.000 0.984 264 E CA 0.731 57.151 56.400 0.034 0.000 0.806 264 E CB -0.097 29.626 29.700 0.039 0.000 0.750 264 E HN 0.262 nan 8.360 nan 0.000 0.458 265 I N 0.964 121.544 120.570 0.017 0.000 2.127 265 I HA -0.308 3.862 4.170 0.001 0.000 0.241 265 I C 2.244 178.359 176.117 -0.004 0.000 1.075 265 I CA 1.209 62.506 61.300 -0.004 0.000 1.334 265 I CB -0.250 37.739 38.000 -0.018 0.000 1.040 265 I HN 0.132 nan 8.210 nan 0.000 0.405 266 L N 0.146 121.377 121.223 0.012 0.000 2.275 266 L HA -0.161 4.179 4.340 0.001 0.000 0.215 266 L C 2.099 178.997 176.870 0.046 0.000 1.119 266 L CA 1.053 55.911 54.840 0.031 0.000 0.790 266 L CB -0.524 41.569 42.059 0.057 0.000 0.919 266 L HN 0.272 nan 8.230 nan 0.000 0.443 267 E N -0.338 119.884 120.200 0.037 0.000 2.482 267 E HA -0.070 4.280 4.350 0.001 0.000 0.196 267 E C 0.697 177.316 176.600 0.031 0.000 1.047 267 E CA -0.246 56.176 56.400 0.037 0.000 0.869 267 E CB -0.001 29.719 29.700 0.033 0.000 0.836 267 E HN 0.334 nan 8.360 nan 0.000 0.520 268 N N 1.538 120.250 118.700 0.020 0.000 2.454 268 N HA -0.041 4.700 4.740 0.001 0.000 0.260 268 N C -1.892 173.633 175.510 0.025 0.000 1.218 268 N CA -1.051 52.006 53.050 0.012 0.000 0.904 268 N CB 1.030 39.510 38.487 -0.010 0.000 1.065 268 N HN -0.153 nan 8.380 nan 0.000 0.462 269 P HA -0.091 nan 4.420 nan 0.000 0.221 269 P C 1.371 178.704 177.300 0.055 0.000 1.145 269 P CA 0.881 64.007 63.100 0.042 0.000 0.795 269 P CB 0.274 31.996 31.700 0.035 0.000 0.775 270 L N -1.571 119.672 121.223 0.033 0.000 2.201 270 L HA -0.056 4.284 4.340 0.001 0.000 0.212 270 L C 1.219 178.127 176.870 0.064 0.000 1.105 270 L CA 0.583 55.444 54.840 0.034 0.000 0.775 270 L CB -0.394 41.644 42.059 -0.035 0.000 0.913 270 L HN -0.044 nan 8.230 nan 0.000 0.440 271 I N 1.026 121.629 120.570 0.054 0.000 2.301 271 I HA 0.152 4.323 4.170 0.001 0.000 0.292 271 I C -0.219 176.043 176.117 0.243 0.000 1.046 271 I CA -0.014 61.348 61.300 0.104 0.000 1.282 271 I CB 0.679 38.686 38.000 0.012 0.000 1.409 271 I HN 0.048 nan 8.210 nan 0.000 0.484 272 L N 4.931 126.391 121.223 0.394 0.000 2.260 272 L HA 0.391 4.731 4.340 0.001 0.000 0.265 272 L C 1.522 178.487 176.870 0.158 0.000 1.015 272 L CA -0.717 54.225 54.840 0.169 0.000 0.826 272 L CB 1.027 43.137 42.059 0.085 0.000 1.373 272 L HN 0.463 nan 8.230 nan 0.000 0.450 273 E N 0.781 121.049 120.200 0.113 0.000 2.085 273 E HA -0.247 4.103 4.350 0.001 0.000 0.194 273 E C 1.759 178.491 176.600 0.219 0.000 0.994 273 E CA 1.863 58.320 56.400 0.095 0.000 0.801 273 E CB -0.071 29.657 29.700 0.047 0.000 0.743 273 E HN 0.752 nan 8.360 nan 0.000 0.453 274 H N -1.768 117.341 119.070 0.066 0.000 2.545 274 H HA -0.050 4.507 4.556 0.002 0.000 0.282 274 H C 1.001 176.404 175.328 0.124 0.000 1.020 274 H CA 1.176 57.275 56.048 0.084 0.000 1.243 274 H CB -0.723 28.966 29.762 -0.123 0.000 1.377 274 H HN 0.375 nan 8.280 nan 0.000 0.581 275 H N -0.371 118.559 119.070 -0.233 0.000 2.548 275 H HA 0.080 4.637 4.556 0.000 0.000 0.268 275 H C 0.280 175.510 175.328 -0.165 0.000 0.975 275 H CA 0.055 55.963 56.048 -0.233 0.000 1.195 275 H CB 0.157 29.721 29.762 -0.331 0.000 1.397 275 H HN 0.413 nan 8.280 nan 0.000 0.572 276 H N -0.431 118.623 119.070 -0.026 0.000 2.534 276 H HA 0.088 4.643 4.556 -0.000 0.000 0.364 276 H C 0.408 175.548 175.328 -0.315 0.000 1.328 276 H CA -0.436 55.519 56.048 -0.155 0.000 1.415 276 H CB 0.329 29.944 29.762 -0.246 0.000 1.573 276 H HN 0.424 nan 8.280 nan 0.000 0.601 277 H N -1.104 117.852 119.070 -0.190 0.000 2.771 277 H HA 0.256 4.812 4.556 0.001 0.000 0.364 277 H C -0.887 174.118 175.328 -0.537 0.000 1.133 277 H CA -0.195 55.712 56.048 -0.235 0.000 1.423 277 H CB 0.284 29.921 29.762 -0.208 0.000 1.425 277 H HN 0.608 nan 8.280 nan 0.000 0.606 278 H N 1.135 120.106 119.070 -0.165 0.000 2.877 278 H HA 0.239 4.796 4.556 0.002 0.000 0.347 278 H C -0.228 175.076 175.328 -0.039 0.000 1.042 278 H CA -0.848 55.079 56.048 -0.202 0.000 1.276 278 H CB 0.667 30.378 29.762 -0.085 0.000 1.681 278 H HN 0.661 nan 8.280 nan 0.000 0.521 279 H N 0.000 119.202 119.070 0.220 0.000 2.539 279 H HA 0.000 4.556 4.556 0.000 0.000 0.296 279 H CA 0.000 56.153 56.048 0.174 0.000 1.023 279 H CB 0.000 29.846 29.762 0.141 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496