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 2z2n_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFKLQELNLT NQDTGPYGIT VSDKGKVWIT QHKANXISCI NLDGKITEYP DATA SEQUENCE LPTPDAKVXC LTISSDGEVW FTENAANKIG RITKKGIIKE YTLPNPDSAP DATA SEQUENCE YGITEGPNGD IWFTEXNGNR IGRITDDGKI REYELPNKGS YPSFITLGSD DATA SEQUENCE NALWFTENQN NAIGRITESG DITEFKIPTP ASGPVGITKG NDDALWFVEI DATA SEQUENCE IGNKIGRITT SGEITEFKIP TPNARPHAIT AGAGIDLWFT EWGANKIGRL DATA SEQUENCE TSNNIIEEYP IQIKSAEPHG ICFDGETIWF AXECDKIGKL TLI 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.763 176.600 0.272 0.000 1.382 2 E CA 0.000 56.570 56.400 0.283 0.000 0.976 2 E CB 0.000 29.721 29.700 0.035 0.000 0.812 3 F N -1.077 118.847 119.950 -0.043 0.000 2.746 3 F HA 0.543 5.069 4.527 -0.002 0.000 0.311 3 F C -1.911 173.840 175.800 -0.082 0.000 1.135 3 F CA -1.054 56.874 58.000 -0.120 0.000 0.954 3 F CB 0.719 39.554 39.000 -0.276 0.000 1.276 3 F HN 0.156 nan 8.300 nan 0.000 0.440 4 K N 2.450 122.864 120.400 0.023 0.000 2.292 4 K HA 0.763 5.081 4.320 -0.004 0.000 0.257 4 K C -1.874 174.739 176.600 0.021 0.000 0.940 4 K CA -0.936 55.317 56.287 -0.055 0.000 0.811 4 K CB 2.826 35.282 32.500 -0.073 0.000 1.120 4 K HN 0.697 nan 8.250 nan 0.000 0.428 5 L N 2.066 123.299 121.223 0.017 0.000 2.362 5 L HA 0.313 4.651 4.340 -0.004 0.000 0.275 5 L C -0.927 175.913 176.870 -0.049 0.000 0.998 5 L CA -0.124 54.729 54.840 0.022 0.000 0.820 5 L CB 1.685 43.823 42.059 0.133 0.000 1.270 5 L HN 0.587 nan 8.230 nan 0.000 0.415 6 Q N 2.421 122.154 119.800 -0.111 0.000 2.359 6 Q HA 0.543 4.881 4.340 -0.004 0.000 0.275 6 Q C -1.213 174.695 176.000 -0.153 0.000 1.082 6 Q CA -0.878 54.850 55.803 -0.125 0.000 0.849 6 Q CB 2.622 31.267 28.738 -0.155 0.000 1.377 6 Q HN 0.565 nan 8.270 nan 0.000 0.452 7 E N 0.467 120.596 120.200 -0.118 0.000 2.312 7 E HA 0.479 4.827 4.350 -0.004 0.000 0.267 7 E C -1.548 175.004 176.600 -0.080 0.000 0.894 7 E CA -0.629 55.701 56.400 -0.117 0.000 0.773 7 E CB 1.452 31.106 29.700 -0.076 0.000 1.241 7 E HN 0.135 nan 8.360 nan 0.000 0.432 8 L N 2.437 123.623 121.223 -0.063 0.000 2.333 8 L HA 0.411 4.748 4.340 -0.004 0.000 0.280 8 L C -0.394 176.466 176.870 -0.017 0.000 1.004 8 L CA -0.411 54.417 54.840 -0.020 0.000 0.820 8 L CB 1.205 43.281 42.059 0.028 0.000 1.247 8 L HN 0.491 nan 8.230 nan 0.000 0.416 9 N N 3.662 122.353 118.700 -0.015 0.000 2.499 9 N HA 0.358 5.096 4.740 -0.004 0.000 0.281 9 N C 0.454 175.958 175.510 -0.009 0.000 1.098 9 N CA -0.435 52.608 53.050 -0.011 0.000 0.979 9 N CB 1.617 40.096 38.487 -0.013 0.000 1.121 9 N HN 0.517 nan 8.380 nan 0.000 0.466 10 L N 0.778 121.998 121.223 -0.005 0.000 2.731 10 L HA 0.116 4.454 4.340 -0.004 0.000 0.240 10 L C 0.512 177.375 176.870 -0.012 0.000 1.120 10 L CA 0.291 55.126 54.840 -0.008 0.000 0.913 10 L CB 0.442 42.504 42.059 0.005 0.000 1.213 10 L HN 0.489 nan 8.230 nan 0.000 0.515 11 T N 0.189 114.737 114.554 -0.010 0.000 4.309 11 T HA -0.001 4.346 4.350 -0.004 0.000 0.242 11 T C 1.230 175.923 174.700 -0.011 0.000 1.142 11 T CA 0.052 62.147 62.100 -0.008 0.000 1.042 11 T CB -0.622 68.243 68.868 -0.005 0.000 1.366 11 T HN 0.323 nan 8.240 nan 0.000 0.942 12 N N 1.173 119.864 118.700 -0.015 0.000 2.073 12 N HA -0.341 4.397 4.740 -0.004 0.000 0.199 12 N C 1.539 177.040 175.510 -0.013 0.000 1.023 12 N CA 1.804 54.844 53.050 -0.017 0.000 0.880 12 N CB 0.127 38.602 38.487 -0.019 0.000 1.052 12 N HN 0.388 nan 8.380 nan 0.000 0.449 13 Q N -0.810 118.983 119.800 -0.012 0.000 1.507 13 Q HA 0.067 4.405 4.340 -0.004 0.000 0.144 13 Q C -1.846 174.150 176.000 -0.007 0.000 0.435 13 Q CA 0.725 56.523 55.803 -0.009 0.000 0.760 13 Q CB 0.259 28.992 28.738 -0.008 0.000 0.774 13 Q HN 0.484 nan 8.270 nan 0.000 0.159 14 D N 1.252 121.645 120.400 -0.011 0.000 2.432 14 D HA 0.189 4.826 4.640 -0.004 0.000 0.265 14 D C 0.212 176.490 176.300 -0.038 0.000 1.160 14 D CA 0.370 54.363 54.000 -0.011 0.000 0.911 14 D CB 1.041 41.841 40.800 -0.000 0.000 1.052 14 D HN 0.447 nan 8.370 nan 0.000 0.508 15 T N -1.648 112.884 114.554 -0.037 0.000 3.081 15 T HA 0.243 4.591 4.350 -0.004 0.000 0.255 15 T C 1.487 176.100 174.700 -0.144 0.000 1.113 15 T CA 0.364 62.425 62.100 -0.065 0.000 1.082 15 T CB -0.313 68.538 68.868 -0.028 0.000 0.939 15 T HN 0.762 nan 8.240 nan 0.000 0.506 16 G N 2.942 111.663 108.800 -0.131 0.000 2.370 16 G HA2 -0.117 3.840 3.960 -0.004 0.000 0.295 16 G HA3 -0.117 3.840 3.960 -0.004 0.000 0.295 16 G C -2.637 172.267 174.900 0.007 0.000 1.045 16 G CA -0.640 44.336 45.100 -0.207 0.000 1.199 16 G HN 0.481 nan 8.290 nan 0.000 0.513 17 P HA 0.225 nan 4.420 nan 0.000 0.265 17 P C 0.053 177.568 177.300 0.358 0.000 1.193 17 P CA 0.268 63.500 63.100 0.220 0.000 0.765 17 P CB 0.701 32.526 31.700 0.208 0.000 0.823 18 Y N 2.838 123.255 120.300 0.194 0.000 3.324 18 Y HA 0.393 4.940 4.550 -0.005 0.000 0.187 18 Y C 0.912 176.975 175.900 0.271 0.000 0.920 18 Y CA 0.672 58.873 58.100 0.168 0.000 1.710 18 Y CB 0.035 38.568 38.460 0.121 0.000 1.461 18 Y HN 0.381 nan 8.280 nan 0.000 0.360 19 G N 1.651 110.648 108.800 0.327 0.000 2.389 19 G HA2 0.531 4.488 3.960 -0.004 0.000 0.317 19 G HA3 0.531 4.488 3.960 -0.004 0.000 0.317 19 G C -1.644 173.392 174.900 0.226 0.000 1.137 19 G CA -0.398 44.847 45.100 0.241 0.000 0.870 19 G HN 0.301 nan 8.290 nan 0.000 0.496 20 I N 0.136 120.837 120.570 0.218 0.000 2.752 20 I HA 0.674 4.841 4.170 -0.004 0.000 0.295 20 I C -0.748 175.474 176.117 0.176 0.000 1.219 20 I CA -0.436 60.984 61.300 0.200 0.000 1.030 20 I CB 2.567 40.698 38.000 0.218 0.000 1.259 20 I HN 0.688 nan 8.210 nan 0.000 0.423 21 T N 4.887 119.526 114.554 0.142 0.000 2.792 21 T HA 0.701 5.049 4.350 -0.004 0.000 0.303 21 T C -1.947 172.773 174.700 0.032 0.000 1.310 21 T CA -0.371 61.789 62.100 0.101 0.000 1.007 21 T CB 1.761 70.693 68.868 0.106 0.000 1.335 21 T HN 0.295 nan 8.240 nan 0.000 0.504 22 V N 2.402 122.302 119.914 -0.023 0.000 2.623 22 V HA 0.529 4.646 4.120 -0.004 0.000 0.304 22 V C 0.225 176.308 176.094 -0.019 0.000 1.054 22 V CA -0.825 61.395 62.300 -0.133 0.000 0.882 22 V CB 2.054 33.639 31.823 -0.397 0.000 1.002 22 V HN 1.012 nan 8.190 nan 0.000 0.424 23 S N 2.147 117.876 115.700 0.048 0.000 2.593 23 S HA 0.097 4.565 4.470 -0.004 0.000 0.269 23 S C 0.904 175.515 174.600 0.018 0.000 1.334 23 S CA -0.171 58.067 58.200 0.064 0.000 1.015 23 S CB 0.695 63.976 63.200 0.134 0.000 0.912 23 S HN 0.992 nan 8.310 nan 0.000 0.541 24 D N 1.026 121.444 120.400 0.030 0.000 2.378 24 D HA -0.113 4.524 4.640 -0.004 0.000 0.227 24 D C 1.386 177.700 176.300 0.022 0.000 1.012 24 D CA 0.441 54.454 54.000 0.022 0.000 0.905 24 D CB -0.111 40.706 40.800 0.029 0.000 0.895 24 D HN 0.632 nan 8.370 nan 0.000 0.532 25 K N 0.271 120.690 120.400 0.032 0.000 2.296 25 K HA 0.050 4.368 4.320 -0.004 0.000 0.200 25 K C 1.452 178.056 176.600 0.007 0.000 1.048 25 K CA 1.188 57.493 56.287 0.029 0.000 0.966 25 K CB -0.187 32.344 32.500 0.052 0.000 0.754 25 K HN 0.208 nan 8.250 nan 0.000 0.466 26 G N 1.424 110.213 108.800 -0.018 0.000 2.179 26 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.220 26 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.220 26 G C -0.201 174.617 174.900 -0.137 0.000 0.990 26 G CA 0.101 45.166 45.100 -0.059 0.000 0.646 26 G HN 0.354 nan 8.290 nan 0.000 0.517 27 K N 0.889 121.228 120.400 -0.102 0.000 2.350 27 K HA 0.538 4.856 4.320 -0.004 0.000 0.279 27 K C 0.465 176.920 176.600 -0.241 0.000 1.027 27 K CA -0.108 56.080 56.287 -0.164 0.000 0.969 27 K CB 0.967 33.440 32.500 -0.045 0.000 0.954 27 K HN 0.107 nan 8.250 nan 0.000 0.474 28 V N 4.612 124.297 119.914 -0.383 0.000 2.472 28 V HA 0.416 4.534 4.120 -0.004 0.000 0.290 28 V C -0.862 175.053 176.094 -0.298 0.000 1.037 28 V CA -0.736 61.345 62.300 -0.366 0.000 0.908 28 V CB 0.915 32.447 31.823 -0.484 0.000 0.985 28 V HN 0.726 nan 8.190 nan 0.000 0.454 29 W N 5.025 126.253 121.300 -0.120 0.000 2.785 29 W HA 0.822 5.480 4.660 -0.004 0.000 0.333 29 W C -0.457 176.051 176.519 -0.019 0.000 1.062 29 W CA -0.548 56.766 57.345 -0.053 0.000 1.233 29 W CB 1.813 31.245 29.460 -0.047 0.000 1.413 29 W HN 0.567 nan 8.180 nan 0.000 0.489 30 I N 0.208 120.910 120.570 0.221 0.000 2.619 30 I HA 0.692 4.859 4.170 -0.004 0.000 0.292 30 I C 0.100 176.311 176.117 0.157 0.000 1.100 30 I CA -1.010 60.394 61.300 0.174 0.000 1.043 30 I CB 1.944 40.022 38.000 0.129 0.000 1.239 30 I HN 0.319 nan 8.210 nan 0.000 0.420 31 T N 1.641 116.293 114.554 0.164 0.000 2.910 31 T HA 0.476 4.824 4.350 -0.004 0.000 0.293 31 T C -0.259 174.532 174.700 0.153 0.000 1.015 31 T CA -0.490 61.688 62.100 0.130 0.000 1.094 31 T CB 1.323 70.287 68.868 0.159 0.000 0.968 31 T HN 0.781 nan 8.240 nan 0.000 0.521 32 Q N 1.232 121.089 119.800 0.095 0.000 2.490 32 Q HA 0.209 4.547 4.340 -0.004 0.000 0.255 32 Q C 0.099 176.108 176.000 0.016 0.000 0.997 32 Q CA -0.626 55.207 55.803 0.051 0.000 0.709 32 Q CB 0.971 29.721 28.738 0.019 0.000 1.255 32 Q HN 1.075 nan 8.270 nan 0.000 0.486 33 H N 0.455 119.541 119.070 0.027 0.000 2.502 33 H HA 0.085 4.639 4.556 -0.003 0.000 0.283 33 H C 0.914 176.243 175.328 0.001 0.000 1.015 33 H CA 1.040 57.081 56.048 -0.011 0.000 1.298 33 H CB 0.418 30.128 29.762 -0.086 0.000 1.411 33 H HN 0.238 nan 8.280 nan 0.000 0.556 34 K N 0.498 120.648 120.400 -0.417 0.000 2.067 34 K HA 0.226 4.543 4.320 -0.004 0.000 0.203 34 K C 2.362 178.914 176.600 -0.080 0.000 1.048 34 K CA 0.709 56.872 56.287 -0.207 0.000 0.954 34 K CB 0.050 32.402 32.500 -0.246 0.000 0.737 34 K HN 0.330 nan 8.250 nan 0.000 0.444 35 A N 1.648 124.420 122.820 -0.080 0.000 2.172 35 A HA -0.100 4.217 4.320 -0.004 0.000 0.216 35 A C 0.369 177.946 177.584 -0.011 0.000 1.154 35 A CA 0.604 52.621 52.037 -0.034 0.000 0.701 35 A CB -0.779 18.203 19.000 -0.029 0.000 0.789 35 A HN 0.511 nan 8.150 nan 0.000 0.465 39 S N 3.567 119.341 115.700 0.123 0.000 2.503 39 S HA 0.585 5.052 4.470 -0.004 0.000 0.301 39 S C -1.061 173.476 174.600 -0.105 0.000 1.087 39 S CA -0.509 57.718 58.200 0.045 0.000 1.042 39 S CB 2.183 65.379 63.200 -0.008 0.000 1.043 39 S HN 0.655 nan 8.310 nan 0.000 0.489 40 C N 4.151 123.257 119.300 -0.324 0.000 2.417 40 C HA 0.800 5.258 4.460 -0.004 0.000 0.324 40 C C -1.095 173.644 174.990 -0.418 0.000 1.240 40 C CA -0.750 57.831 59.018 -0.730 0.000 1.632 40 C CB -0.942 26.000 27.740 -1.331 0.000 2.241 40 C HN 0.812 nan 8.230 nan 0.000 0.499 41 I N 7.155 127.505 120.570 -0.366 0.000 2.436 41 I HA 0.374 4.542 4.170 -0.004 0.000 0.289 41 I C 0.306 176.288 176.117 -0.224 0.000 1.010 41 I CA -0.206 60.959 61.300 -0.225 0.000 1.098 41 I CB 1.342 39.263 38.000 -0.132 0.000 1.266 41 I HN 0.763 nan 8.210 nan 0.000 0.434 42 N N 5.602 124.203 118.700 -0.166 0.000 2.413 42 N HA 0.191 4.928 4.740 -0.004 0.000 0.266 42 N C 0.755 176.228 175.510 -0.062 0.000 1.238 42 N CA -0.726 52.253 53.050 -0.118 0.000 0.972 42 N CB 1.605 40.034 38.487 -0.096 0.000 1.210 42 N HN 0.546 nan 8.380 nan 0.000 0.547 43 L N 0.237 121.441 121.223 -0.033 0.000 2.093 43 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 43 L C 1.544 178.415 176.870 0.001 0.000 1.085 43 L CA 1.780 56.624 54.840 0.007 0.000 0.755 43 L CB -0.700 41.373 42.059 0.023 0.000 0.904 43 L HN 0.783 nan 8.230 nan 0.000 0.435 44 D N -0.984 119.409 120.400 -0.013 0.000 2.392 44 D HA 0.035 4.672 4.640 -0.004 0.000 0.228 44 D C 1.567 177.853 176.300 -0.023 0.000 1.003 44 D CA 0.786 54.776 54.000 -0.016 0.000 0.917 44 D CB -0.332 40.458 40.800 -0.018 0.000 0.890 44 D HN 0.394 nan 8.370 nan 0.000 0.532 45 G N 0.168 108.951 108.800 -0.029 0.000 2.199 45 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.254 45 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.254 45 G C 0.291 175.160 174.900 -0.052 0.000 0.982 45 G CA 0.130 45.209 45.100 -0.035 0.000 0.632 45 G HN 0.656 nan 8.290 nan 0.000 0.529 46 K N 0.574 120.938 120.400 -0.059 0.000 2.472 46 K HA 0.348 4.665 4.320 -0.004 0.000 0.280 46 K C -0.164 176.373 176.600 -0.105 0.000 1.028 46 K CA 0.017 56.259 56.287 -0.075 0.000 1.045 46 K CB -0.030 32.428 32.500 -0.070 0.000 0.902 46 K HN 0.207 nan 8.250 nan 0.000 0.478 47 I N 3.663 124.169 120.570 -0.106 0.000 2.404 47 I HA 0.165 4.333 4.170 -0.004 0.000 0.293 47 I C -0.338 175.687 176.117 -0.152 0.000 0.992 47 I CA -0.160 61.062 61.300 -0.129 0.000 1.149 47 I CB 2.207 40.147 38.000 -0.100 0.000 1.315 47 I HN 0.523 nan 8.210 nan 0.000 0.446 48 T N 5.368 119.804 114.554 -0.196 0.000 2.792 48 T HA 0.452 4.799 4.350 -0.004 0.000 0.280 48 T C -0.593 173.955 174.700 -0.253 0.000 0.990 48 T CA -0.787 61.151 62.100 -0.270 0.000 0.960 48 T CB 0.972 69.626 68.868 -0.356 0.000 0.939 48 T HN 0.434 nan 8.240 nan 0.000 0.439 49 E N 2.021 122.063 120.200 -0.263 0.000 2.158 49 E HA 0.321 4.668 4.350 -0.004 0.000 0.271 49 E C -1.283 175.189 176.600 -0.212 0.000 0.911 49 E CA -0.712 55.607 56.400 -0.135 0.000 0.767 49 E CB 1.557 31.203 29.700 -0.090 0.000 1.120 49 E HN 0.579 nan 8.360 nan 0.000 0.405 50 Y N 2.823 123.105 120.300 -0.029 0.000 2.587 50 Y HA 0.249 4.796 4.550 -0.004 0.000 0.328 50 Y C -2.099 173.780 175.900 -0.035 0.000 0.980 50 Y CA -2.676 55.414 58.100 -0.017 0.000 1.272 50 Y CB 0.805 39.271 38.460 0.010 0.000 1.094 50 Y HN 0.368 nan 8.280 nan 0.000 0.503 51 P HA 0.046 nan 4.420 nan 0.000 0.271 51 P C -0.592 176.742 177.300 0.056 0.000 1.220 51 P CA -0.306 62.819 63.100 0.042 0.000 0.768 51 P CB 0.763 32.474 31.700 0.017 0.000 0.848 52 L N 6.777 128.023 121.223 0.037 0.000 2.456 52 L HA 0.107 4.444 4.340 -0.004 0.000 0.272 52 L C -0.672 176.231 176.870 0.054 0.000 1.189 52 L CA -0.758 54.115 54.840 0.056 0.000 0.846 52 L CB -0.515 41.584 42.059 0.066 0.000 1.111 52 L HN 0.404 nan 8.230 nan 0.000 0.475 53 P HA -0.077 nan 4.420 nan 0.000 0.217 53 P C 0.168 177.485 177.300 0.028 0.000 1.150 53 P CA 0.850 63.970 63.100 0.034 0.000 0.832 53 P CB -0.038 31.675 31.700 0.021 0.000 0.787 54 T N 3.720 118.297 114.554 0.039 0.000 2.749 54 T HA 0.285 4.633 4.350 -0.004 0.000 0.295 54 T C -2.314 172.408 174.700 0.038 0.000 0.936 54 T CA -1.200 60.919 62.100 0.033 0.000 1.060 54 T CB 0.723 69.611 68.868 0.033 0.000 0.904 54 T HN 0.109 nan 8.240 nan 0.000 0.500 55 P HA 0.167 nan 4.420 nan 0.000 0.272 55 P C -0.213 177.108 177.300 0.035 0.000 1.223 55 P CA -0.217 62.900 63.100 0.029 0.000 0.784 55 P CB 0.390 32.102 31.700 0.021 0.000 0.923 56 D N 0.279 120.702 120.400 0.038 0.000 2.686 56 D HA -0.196 4.442 4.640 -0.004 0.000 0.235 56 D C 0.953 177.284 176.300 0.051 0.000 1.160 56 D CA 1.254 55.282 54.000 0.045 0.000 0.645 56 D CB -1.410 39.413 40.800 0.039 0.000 1.039 56 D HN 0.524 nan 8.370 nan 0.000 0.423 57 A N 0.323 123.179 122.820 0.060 0.000 2.169 57 A HA 0.000 4.318 4.320 -0.004 0.000 0.212 57 A C 1.281 178.907 177.584 0.071 0.000 1.153 57 A CA 0.999 53.077 52.037 0.068 0.000 0.756 57 A CB 0.074 19.128 19.000 0.090 0.000 0.813 57 A HN 0.321 nan 8.150 nan 0.000 0.471 58 K N -0.139 120.305 120.400 0.073 0.000 3.689 58 K HA -0.138 4.180 4.320 -0.004 0.000 0.276 58 K C 0.042 176.676 176.600 0.056 0.000 0.932 58 K CA 0.374 56.696 56.287 0.059 0.000 0.758 58 K CB -1.775 30.734 32.500 0.015 0.000 1.500 58 K HN 0.436 nan 8.250 nan 0.000 0.448 62 L N -0.363 120.936 121.223 0.127 0.000 2.403 62 L HA 1.032 5.370 4.340 -0.004 0.000 0.253 62 L C -0.817 176.132 176.870 0.131 0.000 1.045 62 L CA -0.192 54.748 54.840 0.166 0.000 0.845 62 L CB 2.154 44.307 42.059 0.157 0.000 1.447 62 L HN 0.693 nan 8.230 nan 0.000 0.411 63 T N 0.468 115.101 114.554 0.131 0.000 2.853 63 T HA 0.641 4.988 4.350 -0.004 0.000 0.311 63 T C -1.450 173.291 174.700 0.068 0.000 1.307 63 T CA -0.444 61.719 62.100 0.105 0.000 1.019 63 T CB 1.666 70.607 68.868 0.122 0.000 1.264 63 T HN 0.585 nan 8.240 nan 0.000 0.497 64 I N 3.569 124.158 120.570 0.030 0.000 2.339 64 I HA 0.356 4.523 4.170 -0.004 0.000 0.290 64 I C 0.892 177.053 176.117 0.074 0.000 0.994 64 I CA -0.707 60.587 61.300 -0.010 0.000 1.191 64 I CB 1.817 39.772 38.000 -0.075 0.000 1.343 64 I HN 0.724 nan 8.210 nan 0.000 0.458 65 S N 3.524 119.312 115.700 0.148 0.000 2.600 65 S HA 0.157 4.624 4.470 -0.004 0.000 0.265 65 S C 1.110 175.765 174.600 0.092 0.000 1.325 65 S CA -0.555 57.730 58.200 0.142 0.000 1.002 65 S CB 1.366 64.726 63.200 0.267 0.000 0.921 65 S HN 0.605 nan 8.310 nan 0.000 0.554 66 S N 0.962 116.708 115.700 0.077 0.000 2.442 66 S HA -0.104 4.364 4.470 -0.004 0.000 0.236 66 S C 1.424 176.062 174.600 0.063 0.000 1.007 66 S CA 1.231 59.469 58.200 0.063 0.000 0.965 66 S CB -0.536 62.697 63.200 0.055 0.000 0.773 66 S HN 0.937 nan 8.310 nan 0.000 0.504 67 D N -0.049 120.398 120.400 0.078 0.000 2.328 67 D HA 0.167 4.804 4.640 -0.004 0.000 0.221 67 D C 1.194 177.530 176.300 0.059 0.000 1.072 67 D CA 0.764 54.806 54.000 0.070 0.000 0.850 67 D CB -0.112 40.738 40.800 0.084 0.000 0.922 67 D HN 0.406 nan 8.370 nan 0.000 0.516 68 G N 0.418 109.250 108.800 0.053 0.000 2.194 68 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.236 68 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.236 68 G C 0.017 174.896 174.900 -0.036 0.000 0.987 68 G CA 0.006 45.117 45.100 0.019 0.000 0.635 68 G HN 0.457 nan 8.290 nan 0.000 0.520 69 E N -0.159 120.033 120.200 -0.014 0.000 2.374 69 E HA 0.496 4.843 4.350 -0.004 0.000 0.260 69 E C 0.035 176.531 176.600 -0.174 0.000 1.101 69 E CA -0.456 55.866 56.400 -0.131 0.000 0.907 69 E CB 1.879 31.486 29.700 -0.156 0.000 1.014 69 E HN 0.114 nan 8.360 nan 0.000 0.427 70 V N 2.409 122.096 119.914 -0.377 0.000 2.394 70 V HA 0.232 4.350 4.120 -0.004 0.000 0.282 70 V C -0.868 175.125 176.094 -0.168 0.000 1.031 70 V CA -0.592 61.501 62.300 -0.344 0.000 0.881 70 V CB 0.321 31.729 31.823 -0.692 0.000 0.982 70 V HN 0.577 nan 8.190 nan 0.000 0.451 71 W N 5.400 126.682 121.300 -0.030 0.000 2.627 71 W HA 0.794 5.452 4.660 -0.003 0.000 0.339 71 W C -0.449 176.119 176.519 0.082 0.000 1.058 71 W CA -0.560 56.773 57.345 -0.021 0.000 1.223 71 W CB 1.832 31.255 29.460 -0.061 0.000 1.389 71 W HN 0.591 nan 8.180 nan 0.000 0.541 72 F N -0.649 119.395 119.950 0.156 0.000 2.686 72 F HA 0.777 5.301 4.527 -0.005 0.000 0.311 72 F C -0.441 175.369 175.800 0.017 0.000 1.128 72 F CA -1.484 56.550 58.000 0.057 0.000 0.946 72 F CB 0.920 39.926 39.000 0.011 0.000 1.336 72 F HN 0.176 nan 8.300 nan 0.000 0.457 73 T N -1.601 113.046 114.554 0.155 0.000 2.824 73 T HA 0.498 4.846 4.350 -0.004 0.000 0.280 73 T C -0.840 173.945 174.700 0.142 0.000 0.995 73 T CA -0.717 61.397 62.100 0.024 0.000 1.009 73 T CB 1.665 70.519 68.868 -0.024 0.000 0.955 73 T HN 0.735 nan 8.240 nan 0.000 0.452 74 E N 2.469 122.713 120.200 0.073 0.000 2.103 74 E HA 0.171 4.519 4.350 -0.004 0.000 0.254 74 E C 0.535 177.166 176.600 0.052 0.000 0.940 74 E CA -0.357 56.102 56.400 0.099 0.000 0.771 74 E CB 0.733 30.486 29.700 0.088 0.000 1.153 74 E HN 0.766 nan 8.360 nan 0.000 0.428 75 N N 2.716 121.454 118.700 0.063 0.000 2.166 75 N HA -0.174 4.563 4.740 -0.004 0.000 0.186 75 N C 1.494 177.037 175.510 0.055 0.000 1.019 75 N CA 1.700 54.794 53.050 0.073 0.000 0.856 75 N CB 0.197 38.741 38.487 0.095 0.000 0.993 75 N HN 0.414 nan 8.380 nan 0.000 0.426 76 A N -1.100 121.747 122.820 0.045 0.000 2.147 76 A HA 0.507 4.825 4.320 -0.004 0.000 0.211 76 A C 1.768 179.373 177.584 0.034 0.000 1.160 76 A CA 0.727 52.787 52.037 0.039 0.000 0.781 76 A CB -0.130 18.893 19.000 0.038 0.000 0.842 76 A HN 0.347 nan 8.150 nan 0.000 0.475 77 A N -0.917 121.924 122.820 0.035 0.000 2.348 77 A HA 0.301 4.619 4.320 -0.004 0.000 0.224 77 A C 0.763 178.354 177.584 0.012 0.000 1.227 77 A CA 0.443 52.495 52.037 0.025 0.000 0.885 77 A CB -0.613 18.407 19.000 0.032 0.000 0.933 77 A HN 0.602 nan 8.150 nan 0.000 0.506 78 N N -0.787 117.919 118.700 0.009 0.000 2.758 78 N HA -0.142 4.595 4.740 -0.004 0.000 0.248 78 N C -0.895 174.597 175.510 -0.029 0.000 1.076 78 N CA 0.826 53.875 53.050 -0.003 0.000 0.696 78 N CB -0.696 37.794 38.487 0.004 0.000 0.979 78 N HN 0.604 nan 8.380 nan 0.000 0.550 79 K N 0.412 120.780 120.400 -0.053 0.000 2.477 79 K HA 0.526 4.844 4.320 -0.004 0.000 0.255 79 K C -0.683 175.810 176.600 -0.179 0.000 0.952 79 K CA -0.843 55.390 56.287 -0.090 0.000 0.826 79 K CB 1.532 33.994 32.500 -0.063 0.000 1.331 79 K HN -0.014 nan 8.250 nan 0.000 0.437 80 I N 1.901 122.341 120.570 -0.216 0.000 2.354 80 I HA 0.354 4.521 4.170 -0.004 0.000 0.292 80 I C 0.636 176.572 176.117 -0.301 0.000 0.989 80 I CA -0.268 60.856 61.300 -0.295 0.000 1.188 80 I CB 0.945 38.761 38.000 -0.306 0.000 1.342 80 I HN 0.725 nan 8.210 nan 0.000 0.457 81 G N 5.819 114.091 108.800 -0.880 0.000 2.471 81 G HA2 0.740 4.698 3.960 -0.004 0.000 0.332 81 G HA3 0.740 4.698 3.960 -0.004 0.000 0.332 81 G C -0.794 173.438 174.900 -1.114 0.000 1.176 81 G CA -0.671 43.627 45.100 -1.337 0.000 0.949 81 G HN 0.596 nan 8.290 nan 0.000 0.488 82 R N 0.472 120.572 120.500 -0.668 0.000 2.535 82 R HA 0.391 4.729 4.340 -0.004 0.000 0.274 82 R C -1.591 174.521 176.300 -0.312 0.000 1.090 82 R CA -0.675 55.006 56.100 -0.697 0.000 0.930 82 R CB 1.481 31.090 30.300 -1.152 0.000 1.223 82 R HN 0.445 nan 8.270 nan 0.000 0.441 83 I N 4.314 124.719 120.570 -0.275 0.000 2.339 83 I HA 0.218 4.385 4.170 -0.004 0.000 0.290 83 I C 0.961 176.910 176.117 -0.280 0.000 0.994 83 I CA -0.705 60.443 61.300 -0.252 0.000 1.191 83 I CB 1.886 39.665 38.000 -0.368 0.000 1.343 83 I HN 0.708 nan 8.210 nan 0.000 0.458 84 T N 1.760 116.204 114.554 -0.185 0.000 2.824 84 T HA 0.242 4.589 4.350 -0.004 0.000 0.277 84 T C 0.965 175.626 174.700 -0.064 0.000 0.975 84 T CA -0.509 61.510 62.100 -0.135 0.000 0.966 84 T CB 1.510 70.323 68.868 -0.091 0.000 1.054 84 T HN 0.454 nan 8.240 nan 0.000 0.533 85 K N 0.104 120.487 120.400 -0.029 0.000 2.211 85 K HA 0.083 4.400 4.320 -0.004 0.000 0.203 85 K C 1.904 178.530 176.600 0.042 0.000 1.050 85 K CA 0.955 57.251 56.287 0.015 0.000 0.945 85 K CB -0.124 32.387 32.500 0.020 0.000 0.732 85 K HN 0.423 nan 8.250 nan 0.000 0.451 86 K N -0.525 119.893 120.400 0.029 0.000 2.555 86 K HA 0.069 4.387 4.320 -0.004 0.000 0.193 86 K C 0.861 177.508 176.600 0.079 0.000 1.032 86 K CA 0.863 57.177 56.287 0.045 0.000 1.004 86 K CB -0.185 32.331 32.500 0.026 0.000 0.804 86 K HN 0.367 nan 8.250 nan 0.000 0.496 87 G N 2.508 111.372 108.800 0.106 0.000 2.153 87 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.252 87 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.252 87 G C 0.219 175.229 174.900 0.183 0.000 0.994 87 G CA 0.604 45.836 45.100 0.219 0.000 0.698 87 G HN 0.523 nan 8.290 nan 0.000 0.521 88 I N -1.631 118.980 120.570 0.068 0.000 2.437 88 I HA 0.752 4.920 4.170 -0.004 0.000 0.298 88 I C 0.334 176.442 176.117 -0.016 0.000 0.984 88 I CA -1.545 59.779 61.300 0.039 0.000 1.214 88 I CB 1.235 39.240 38.000 0.009 0.000 1.365 88 I HN -0.049 nan 8.210 nan 0.000 0.469 89 I N 5.419 125.990 120.570 0.001 0.000 2.315 89 I HA 0.350 4.518 4.170 -0.004 0.000 0.291 89 I C -0.126 175.937 176.117 -0.089 0.000 1.006 89 I CA -0.559 60.732 61.300 -0.015 0.000 1.265 89 I CB 1.153 39.198 38.000 0.074 0.000 1.387 89 I HN 0.679 nan 8.210 nan 0.000 0.475 90 K N 5.997 126.280 120.400 -0.195 0.000 2.164 90 K HA 0.531 4.848 4.320 -0.004 0.000 0.258 90 K C -0.681 175.654 176.600 -0.443 0.000 0.951 90 K CA -0.659 55.420 56.287 -0.348 0.000 0.844 90 K CB 1.938 34.165 32.500 -0.455 0.000 1.099 90 K HN 0.505 nan 8.250 nan 0.000 0.435 91 E N 1.416 121.328 120.200 -0.480 0.000 2.244 91 E HA 0.361 4.708 4.350 -0.004 0.000 0.266 91 E C -1.299 174.928 176.600 -0.621 0.000 0.914 91 E CA -0.920 55.220 56.400 -0.434 0.000 0.794 91 E CB 1.488 31.064 29.700 -0.207 0.000 1.210 91 E HN 0.345 nan 8.360 nan 0.000 0.414 92 Y N 0.042 120.268 120.300 -0.124 0.000 2.329 92 Y HA 0.259 4.806 4.550 -0.004 0.000 0.328 92 Y C -0.196 175.648 175.900 -0.093 0.000 0.992 92 Y CA -1.009 57.041 58.100 -0.083 0.000 1.151 92 Y CB 1.936 40.366 38.460 -0.050 0.000 1.150 92 Y HN 0.309 nan 8.280 nan 0.000 0.450 93 T N 4.789 119.375 114.554 0.053 0.000 2.832 93 T HA 0.344 4.692 4.350 -0.004 0.000 0.296 93 T C 0.308 175.021 174.700 0.022 0.000 0.968 93 T CA -0.555 61.553 62.100 0.014 0.000 1.107 93 T CB 0.311 69.180 68.868 0.001 0.000 0.916 93 T HN 0.401 nan 8.240 nan 0.000 0.517 94 L N 6.043 127.267 121.223 0.002 0.000 2.456 94 L HA 0.147 4.484 4.340 -0.004 0.000 0.272 94 L C -0.634 176.244 176.870 0.013 0.000 1.189 94 L CA -1.602 53.247 54.840 0.016 0.000 0.846 94 L CB 0.495 42.567 42.059 0.023 0.000 1.111 94 L HN 0.500 nan 8.230 nan 0.000 0.475 95 P HA -0.109 nan 4.420 nan 0.000 0.218 95 P C -0.234 177.061 177.300 -0.009 0.000 1.148 95 P CA 1.268 64.365 63.100 -0.006 0.000 0.822 95 P CB 0.180 31.867 31.700 -0.021 0.000 0.784 96 N N 0.158 118.854 118.700 -0.007 0.000 2.361 96 N HA 0.343 5.080 4.740 -0.004 0.000 0.302 96 N C -2.733 172.776 175.510 -0.002 0.000 1.074 96 N CA -1.766 51.278 53.050 -0.010 0.000 0.850 96 N CB 1.401 39.877 38.487 -0.018 0.000 1.228 96 N HN 0.009 nan 8.380 nan 0.000 0.491 97 P HA 0.212 nan 4.420 nan 0.000 0.279 97 P C -0.627 176.675 177.300 0.003 0.000 1.252 97 P CA -0.082 63.018 63.100 0.001 0.000 0.811 97 P CB 0.544 32.244 31.700 0.000 0.000 1.035 98 D N -0.483 119.923 120.400 0.009 0.000 2.708 98 D HA -0.126 4.511 4.640 -0.004 0.000 0.236 98 D C 0.392 176.700 176.300 0.012 0.000 1.146 98 D CA 0.922 54.930 54.000 0.014 0.000 0.662 98 D CB -1.657 39.150 40.800 0.012 0.000 1.059 98 D HN 0.267 nan 8.370 nan 0.000 0.428 99 S N -0.497 115.214 115.700 0.017 0.000 2.428 99 S HA 0.166 4.633 4.470 -0.004 0.000 0.230 99 S C 1.335 175.959 174.600 0.040 0.000 1.014 99 S CA 0.646 58.861 58.200 0.023 0.000 0.957 99 S CB 0.272 63.499 63.200 0.044 0.000 0.784 99 S HN 1.011 nan 8.310 nan 0.000 0.499 100 A N 1.563 124.413 122.820 0.051 0.000 2.475 100 A HA -0.099 4.218 4.320 -0.004 0.000 0.295 100 A C -2.409 175.248 177.584 0.122 0.000 1.457 100 A CA -0.091 51.992 52.037 0.078 0.000 0.734 100 A CB -1.926 17.118 19.000 0.075 0.000 1.118 100 A HN 0.373 nan 8.150 nan 0.000 0.400 101 P HA 0.310 nan 4.420 nan 0.000 0.267 101 P C 0.222 177.643 177.300 0.201 0.000 1.200 101 P CA 0.618 63.806 63.100 0.148 0.000 0.772 101 P CB 0.659 32.358 31.700 -0.001 0.000 0.855 102 Y N 2.089 122.437 120.300 0.080 0.000 2.984 102 Y HA 0.397 4.945 4.550 -0.003 0.000 0.129 102 Y C 1.149 177.060 175.900 0.019 0.000 0.904 102 Y CA 0.754 58.880 58.100 0.043 0.000 1.892 102 Y CB -0.083 38.403 38.460 0.044 0.000 1.267 102 Y HN 0.434 nan 8.280 nan 0.000 0.255 103 G N 2.014 110.813 108.800 -0.002 0.000 2.544 103 G HA2 0.382 4.340 3.960 -0.004 0.000 0.242 103 G HA3 0.382 4.340 3.960 -0.004 0.000 0.242 103 G C -1.276 173.667 174.900 0.071 0.000 1.247 103 G CA 0.067 45.108 45.100 -0.099 0.000 0.840 103 G HN 0.477 nan 8.290 nan 0.000 0.578 104 I N -0.206 120.406 120.570 0.069 0.000 2.743 104 I HA 0.597 4.764 4.170 -0.004 0.000 0.292 104 I C -0.696 175.508 176.117 0.143 0.000 1.343 104 I CA -0.324 61.064 61.300 0.146 0.000 1.038 104 I CB 2.406 40.477 38.000 0.118 0.000 1.311 104 I HN 0.737 nan 8.210 nan 0.000 0.426 105 T N 4.668 119.317 114.554 0.159 0.000 2.802 105 T HA 0.256 4.604 4.350 -0.004 0.000 0.311 105 T C -1.685 173.083 174.700 0.114 0.000 1.405 105 T CA -0.493 61.687 62.100 0.133 0.000 1.016 105 T CB 1.719 70.672 68.868 0.141 0.000 1.352 105 T HN 0.712 nan 8.240 nan 0.000 0.498 106 E N 0.861 121.106 120.200 0.075 0.000 2.289 106 E HA 0.557 4.905 4.350 -0.004 0.000 0.278 106 E C 0.452 177.091 176.600 0.065 0.000 1.032 106 E CA -0.429 56.007 56.400 0.061 0.000 0.854 106 E CB 0.692 30.411 29.700 0.033 0.000 1.046 106 E HN 0.728 nan 8.360 nan 0.000 0.409 107 G N 3.368 112.251 108.800 0.139 0.000 2.537 107 G HA2 0.206 4.163 3.960 -0.004 0.000 0.297 107 G HA3 0.206 4.163 3.960 -0.004 0.000 0.297 107 G C -1.674 173.237 174.900 0.019 0.000 1.310 107 G CA -0.904 44.175 45.100 -0.034 0.000 1.027 107 G HN 0.516 nan 8.290 nan 0.000 0.505 108 P HA -0.051 nan 4.420 nan 0.000 0.219 108 P C 0.860 178.186 177.300 0.045 0.000 1.150 108 P CA 0.796 63.899 63.100 0.006 0.000 0.814 108 P CB 0.337 32.026 31.700 -0.018 0.000 0.787 109 N N -0.978 117.771 118.700 0.082 0.000 2.336 109 N HA 0.096 4.834 4.740 -0.004 0.000 0.189 109 N C 1.352 176.902 175.510 0.067 0.000 1.113 109 N CA 1.029 54.124 53.050 0.075 0.000 0.858 109 N CB 0.206 38.745 38.487 0.086 0.000 0.970 109 N HN 0.224 nan 8.380 nan 0.000 0.471 110 G N 0.536 109.382 108.800 0.076 0.000 2.179 110 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.220 110 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.220 110 G C -0.240 174.667 174.900 0.012 0.000 0.990 110 G CA -0.244 44.884 45.100 0.046 0.000 0.646 110 G HN 0.238 nan 8.290 nan 0.000 0.517 111 D N 0.211 120.641 120.400 0.049 0.000 2.371 111 D HA 0.461 5.098 4.640 -0.004 0.000 0.242 111 D C 0.903 177.167 176.300 -0.060 0.000 1.218 111 D CA 0.090 54.048 54.000 -0.070 0.000 0.945 111 D CB 0.677 41.403 40.800 -0.123 0.000 1.137 111 D HN 0.097 nan 8.370 nan 0.000 0.464 112 I N 0.747 121.136 120.570 -0.300 0.000 2.378 112 I HA 0.240 4.408 4.170 -0.004 0.000 0.291 112 I C -0.575 175.485 176.117 -0.095 0.000 0.992 112 I CA -0.553 60.583 61.300 -0.274 0.000 1.154 112 I CB 0.625 38.123 38.000 -0.836 0.000 1.315 112 I HN 0.245 nan 8.210 nan 0.000 0.448 113 W N 7.540 128.793 121.300 -0.077 0.000 2.689 113 W HA 0.660 5.318 4.660 -0.004 0.000 0.340 113 W C -0.478 176.056 176.519 0.025 0.000 1.060 113 W CA -0.485 56.795 57.345 -0.108 0.000 1.218 113 W CB 1.564 30.953 29.460 -0.117 0.000 1.410 113 W HN 0.302 nan 8.180 nan 0.000 0.528 114 F N -0.707 119.314 119.950 0.117 0.000 2.654 114 F HA 0.735 5.259 4.527 -0.004 0.000 0.308 114 F C -0.293 175.521 175.800 0.023 0.000 1.108 114 F CA -1.520 56.511 58.000 0.050 0.000 0.957 114 F CB 0.707 39.704 39.000 -0.005 0.000 1.309 114 F HN 0.217 nan 8.300 nan 0.000 0.446 115 T N -1.158 113.512 114.554 0.194 0.000 2.907 115 T HA 0.659 5.007 4.350 -0.004 0.000 0.284 115 T C -0.626 174.197 174.700 0.204 0.000 1.004 115 T CA -0.619 61.527 62.100 0.077 0.000 1.063 115 T CB 1.855 70.787 68.868 0.107 0.000 0.992 115 T HN 0.796 nan 8.240 nan 0.000 0.483 119 G N 0.964 109.712 108.800 -0.088 0.000 2.572 119 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.216 119 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.216 119 G C 0.544 175.385 174.900 -0.099 0.000 1.133 119 G CA 0.678 45.737 45.100 -0.069 0.000 0.791 119 G HN 0.439 nan 8.290 nan 0.000 0.538 120 N N -0.523 118.094 118.700 -0.137 0.000 2.758 120 N HA -0.161 4.577 4.740 -0.004 0.000 0.248 120 N C -0.496 174.954 175.510 -0.100 0.000 1.076 120 N CA 0.538 53.506 53.050 -0.135 0.000 0.696 120 N CB -0.501 37.901 38.487 -0.141 0.000 0.979 120 N HN 0.474 nan 8.380 nan 0.000 0.550 121 R N -0.041 120.396 120.500 -0.106 0.000 2.739 121 R HA 0.522 4.859 4.340 -0.004 0.000 0.271 121 R C -0.609 175.581 176.300 -0.183 0.000 1.010 121 R CA -0.915 55.113 56.100 -0.121 0.000 0.897 121 R CB 0.996 31.233 30.300 -0.105 0.000 1.236 121 R HN -0.013 nan 8.270 nan 0.000 0.466 122 I N 1.400 121.844 120.570 -0.210 0.000 2.359 122 I HA 0.394 4.562 4.170 -0.004 0.000 0.294 122 I C 0.762 176.686 176.117 -0.322 0.000 0.987 122 I CA -0.215 60.919 61.300 -0.278 0.000 1.225 122 I CB 1.076 38.935 38.000 -0.234 0.000 1.366 122 I HN 0.759 nan 8.210 nan 0.000 0.466 123 G N 5.678 113.990 108.800 -0.813 0.000 2.471 123 G HA2 0.723 4.680 3.960 -0.004 0.000 0.332 123 G HA3 0.723 4.680 3.960 -0.004 0.000 0.332 123 G C -0.790 173.327 174.900 -1.304 0.000 1.176 123 G CA -0.696 43.629 45.100 -1.292 0.000 0.949 123 G HN 0.564 nan 8.290 nan 0.000 0.488 124 R N 0.556 120.521 120.500 -0.892 0.000 2.533 124 R HA 0.555 4.893 4.340 -0.004 0.000 0.288 124 R C -1.821 174.234 176.300 -0.408 0.000 1.039 124 R CA -0.652 54.944 56.100 -0.839 0.000 0.909 124 R CB 1.784 31.481 30.300 -1.005 0.000 1.195 124 R HN 0.505 nan 8.270 nan 0.000 0.438 125 I N 3.122 123.504 120.570 -0.313 0.000 2.647 125 I HA 0.430 4.598 4.170 -0.004 0.000 0.295 125 I C -0.135 175.768 176.117 -0.355 0.000 1.078 125 I CA -0.468 60.669 61.300 -0.272 0.000 1.048 125 I CB 2.449 40.318 38.000 -0.218 0.000 1.239 125 I HN 0.824 nan 8.210 nan 0.000 0.421 126 T N 0.990 115.385 114.554 -0.267 0.000 2.897 126 T HA 0.214 4.562 4.350 -0.004 0.000 0.278 126 T C 0.812 175.444 174.700 -0.113 0.000 0.981 126 T CA -0.272 61.715 62.100 -0.187 0.000 0.973 126 T CB 1.374 70.171 68.868 -0.119 0.000 1.092 126 T HN 0.689 nan 8.240 nan 0.000 0.543 127 D N 0.016 120.407 120.400 -0.016 0.000 2.170 127 D HA -0.182 4.456 4.640 -0.004 0.000 0.193 127 D C 1.181 177.537 176.300 0.094 0.000 1.004 127 D CA 1.669 55.730 54.000 0.102 0.000 0.860 127 D CB -0.243 40.601 40.800 0.073 0.000 0.931 127 D HN 0.641 nan 8.370 nan 0.000 0.448 128 D N -1.758 118.659 120.400 0.028 0.000 2.342 128 D HA 0.210 4.847 4.640 -0.004 0.000 0.221 128 D C 1.160 177.470 176.300 0.016 0.000 1.101 128 D CA 0.696 54.721 54.000 0.042 0.000 0.837 128 D CB 0.587 41.404 40.800 0.028 0.000 0.938 128 D HN 0.415 nan 8.370 nan 0.000 0.508 129 G N 1.473 110.202 108.800 -0.117 0.000 2.157 129 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.248 129 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.248 129 G C 0.379 175.178 174.900 -0.168 0.000 0.979 129 G CA -0.241 44.674 45.100 -0.307 0.000 0.650 129 G HN 0.110 nan 8.290 nan 0.000 0.529 130 K N 0.464 120.790 120.400 -0.123 0.000 2.249 130 K HA 0.557 4.875 4.320 -0.004 0.000 0.280 130 K C 0.561 177.078 176.600 -0.139 0.000 1.033 130 K CA -0.239 55.989 56.287 -0.098 0.000 0.946 130 K CB 1.293 33.746 32.500 -0.080 0.000 1.005 130 K HN 0.357 nan 8.250 nan 0.000 0.469 131 I N 2.790 123.293 120.570 -0.112 0.000 2.441 131 I HA 0.343 4.510 4.170 -0.004 0.000 0.295 131 I C 0.091 176.100 176.117 -0.179 0.000 0.994 131 I CA -1.040 60.191 61.300 -0.116 0.000 1.144 131 I CB 1.773 39.754 38.000 -0.031 0.000 1.314 131 I HN 0.397 nan 8.210 nan 0.000 0.445 132 R N 5.126 125.460 120.500 -0.277 0.000 2.686 132 R HA 0.610 4.947 4.340 -0.004 0.000 0.286 132 R C -1.525 174.448 176.300 -0.545 0.000 0.969 132 R CA -0.424 55.433 56.100 -0.404 0.000 0.898 132 R CB 1.817 31.858 30.300 -0.432 0.000 1.183 132 R HN 0.647 nan 8.270 nan 0.000 0.456 133 E N 2.533 122.349 120.200 -0.640 0.000 2.367 133 E HA 0.352 4.700 4.350 -0.004 0.000 0.273 133 E C -1.433 174.721 176.600 -0.744 0.000 0.903 133 E CA -0.870 55.185 56.400 -0.574 0.000 0.764 133 E CB 2.303 31.827 29.700 -0.293 0.000 1.252 133 E HN 0.502 nan 8.360 nan 0.000 0.446 134 Y N 0.684 120.874 120.300 -0.183 0.000 2.349 134 Y HA 0.198 4.746 4.550 -0.004 0.000 0.324 134 Y C -0.024 175.801 175.900 -0.125 0.000 1.005 134 Y CA -0.996 57.026 58.100 -0.129 0.000 1.240 134 Y CB 1.278 39.678 38.460 -0.099 0.000 1.117 134 Y HN 0.249 nan 8.280 nan 0.000 0.463 135 E N 3.791 123.990 120.200 -0.001 0.000 2.376 135 E HA 0.157 4.504 4.350 -0.004 0.000 0.266 135 E C -0.322 176.274 176.600 -0.006 0.000 1.009 135 E CA -0.079 56.306 56.400 -0.025 0.000 0.902 135 E CB 1.150 30.829 29.700 -0.035 0.000 0.972 135 E HN 0.651 nan 8.360 nan 0.000 0.439 136 L N 5.331 126.541 121.223 -0.021 0.000 2.395 136 L HA 0.116 4.454 4.340 -0.004 0.000 0.269 136 L C -0.886 175.981 176.870 -0.006 0.000 1.133 136 L CA -1.479 53.361 54.840 0.001 0.000 0.812 136 L CB 0.386 42.451 42.059 0.009 0.000 1.125 136 L HN 0.340 nan 8.230 nan 0.000 0.452 137 P HA -0.078 nan 4.420 nan 0.000 0.221 137 P C -0.265 177.027 177.300 -0.014 0.000 1.150 137 P CA 1.083 64.174 63.100 -0.015 0.000 0.800 137 P CB 0.239 31.923 31.700 -0.025 0.000 0.787 138 N N 0.727 119.422 118.700 -0.008 0.000 2.372 138 N HA 0.200 4.938 4.740 -0.004 0.000 0.291 138 N C -0.148 175.359 175.510 -0.005 0.000 1.024 138 N CA -0.535 52.512 53.050 -0.004 0.000 0.873 138 N CB 1.386 39.874 38.487 0.002 0.000 1.206 138 N HN -0.147 nan 8.380 nan 0.000 0.486 139 K N 0.069 120.465 120.400 -0.007 0.000 2.355 139 K HA 0.316 4.633 4.320 -0.004 0.000 0.270 139 K C 1.049 177.647 176.600 -0.003 0.000 1.003 139 K CA 0.273 56.550 56.287 -0.017 0.000 0.957 139 K CB 0.136 32.629 32.500 -0.010 0.000 0.939 139 K HN 0.787 nan 8.250 nan 0.000 0.482 140 G N 1.165 109.938 108.800 -0.046 0.000 2.198 140 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.257 140 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.257 140 G C 0.741 175.703 174.900 0.102 0.000 1.042 140 G CA 0.548 45.647 45.100 -0.002 0.000 0.791 140 G HN 0.468 nan 8.290 nan 0.000 0.502 141 S N -1.009 114.696 115.700 0.008 0.000 2.436 141 S HA 0.115 4.583 4.470 -0.004 0.000 0.228 141 S C 1.006 175.718 174.600 0.188 0.000 1.014 141 S CA 0.758 59.014 58.200 0.094 0.000 0.950 141 S CB -0.212 63.027 63.200 0.065 0.000 0.784 141 S HN 0.985 nan 8.310 nan 0.000 0.504 142 Y N 0.699 121.020 120.300 0.034 0.000 3.001 142 Y HA -0.139 4.407 4.550 -0.007 0.000 0.187 142 Y C -2.494 173.443 175.900 0.061 0.000 1.462 142 Y CA -0.621 57.496 58.100 0.029 0.000 0.936 142 Y CB -1.803 36.662 38.460 0.010 0.000 1.337 142 Y HN 0.215 nan 8.280 nan 0.000 0.428 143 P HA 0.113 nan 4.420 nan 0.000 0.271 143 P C 0.342 177.758 177.300 0.193 0.000 1.216 143 P CA 0.399 63.608 63.100 0.182 0.000 0.771 143 P CB 2.238 33.956 31.700 0.030 0.000 0.864 144 S N 3.049 118.918 115.700 0.281 0.000 3.290 144 S HA 0.367 4.835 4.470 -0.004 0.000 0.176 144 S C -0.065 174.817 174.600 0.470 0.000 0.815 144 S CA -0.241 58.152 58.200 0.320 0.000 1.075 144 S CB -0.409 62.983 63.200 0.320 0.000 0.879 144 S HN 0.200 nan 8.310 nan 0.000 0.795 145 F N 1.366 121.524 119.950 0.347 0.000 2.370 145 F HA 0.654 5.179 4.527 -0.004 0.000 0.324 145 F C 0.250 176.231 175.800 0.302 0.000 1.116 145 F CA -0.451 57.740 58.000 0.318 0.000 1.123 145 F CB 1.108 40.253 39.000 0.242 0.000 1.238 145 F HN 0.305 nan 8.300 nan 0.000 0.536 146 I N 0.740 121.564 120.570 0.424 0.000 2.802 146 I HA 0.529 4.696 4.170 -0.004 0.000 0.298 146 I C -1.019 175.280 176.117 0.304 0.000 1.176 146 I CA 0.068 61.586 61.300 0.363 0.000 1.025 146 I CB 2.275 40.439 38.000 0.272 0.000 1.243 146 I HN 0.571 nan 8.210 nan 0.000 0.424 147 T N 5.770 120.492 114.554 0.280 0.000 2.821 147 T HA 0.455 4.802 4.350 -0.004 0.000 0.306 147 T C -1.810 173.003 174.700 0.187 0.000 1.313 147 T CA -0.473 61.760 62.100 0.222 0.000 1.012 147 T CB 1.461 70.467 68.868 0.230 0.000 1.298 147 T HN 0.490 nan 8.240 nan 0.000 0.502 148 L N 3.044 124.343 121.223 0.126 0.000 2.290 148 L HA 0.768 5.105 4.340 -0.004 0.000 0.284 148 L C 0.634 177.579 176.870 0.125 0.000 1.078 148 L CA 0.334 55.230 54.840 0.094 0.000 0.815 148 L CB 0.531 42.611 42.059 0.036 0.000 1.162 148 L HN 0.760 nan 8.230 nan 0.000 0.435 149 G N 1.889 110.816 108.800 0.213 0.000 2.522 149 G HA2 0.374 4.331 3.960 -0.004 0.000 0.304 149 G HA3 0.374 4.331 3.960 -0.004 0.000 0.304 149 G C 0.620 175.557 174.900 0.062 0.000 1.210 149 G CA 0.102 45.236 45.100 0.057 0.000 0.960 149 G HN 0.812 nan 8.290 nan 0.000 0.497 150 S N -0.677 115.020 115.700 -0.005 0.000 2.481 150 S HA -0.119 4.349 4.470 -0.004 0.000 0.231 150 S C 1.385 176.013 174.600 0.047 0.000 0.996 150 S CA 1.380 59.590 58.200 0.017 0.000 0.942 150 S CB -0.070 63.125 63.200 -0.009 0.000 0.768 150 S HN 0.666 nan 8.310 nan 0.000 0.520 151 D N 1.014 121.473 120.400 0.098 0.000 2.349 151 D HA -0.005 4.633 4.640 -0.004 0.000 0.224 151 D C 0.186 176.541 176.300 0.092 0.000 1.029 151 D CA -0.039 54.032 54.000 0.118 0.000 0.879 151 D CB -0.947 39.972 40.800 0.198 0.000 0.906 151 D HN 0.209 nan 8.370 nan 0.000 0.528 152 N N -0.402 118.345 118.700 0.077 0.000 2.714 152 N HA -0.164 4.574 4.740 -0.004 0.000 0.250 152 N C -0.406 175.085 175.510 -0.032 0.000 1.117 152 N CA 1.009 54.071 53.050 0.020 0.000 0.719 152 N CB -1.424 37.066 38.487 0.005 0.000 1.081 152 N HN 0.597 nan 8.380 nan 0.000 0.557 153 A N -0.205 122.631 122.820 0.026 0.000 2.311 153 A HA 0.739 5.056 4.320 -0.004 0.000 0.334 153 A C 0.187 177.705 177.584 -0.110 0.000 1.139 153 A CA -0.590 51.366 52.037 -0.135 0.000 0.830 153 A CB 1.062 19.945 19.000 -0.194 0.000 1.234 153 A HN 0.104 nan 8.150 nan 0.000 0.483 154 L N 0.220 121.222 121.223 -0.368 0.000 2.326 154 L HA 0.368 4.706 4.340 -0.004 0.000 0.278 154 L C -1.066 175.700 176.870 -0.173 0.000 1.092 154 L CA 0.239 54.941 54.840 -0.230 0.000 0.810 154 L CB 0.410 42.185 42.059 -0.473 0.000 1.153 154 L HN 0.808 nan 8.230 nan 0.000 0.439 155 W N 4.508 125.827 121.300 0.031 0.000 2.785 155 W HA 0.597 5.249 4.660 -0.014 0.000 0.333 155 W C -0.367 176.234 176.519 0.137 0.000 1.062 155 W CA -0.421 56.925 57.345 0.002 0.000 1.233 155 W CB 1.652 31.101 29.460 -0.019 0.000 1.413 155 W HN 0.312 nan 8.180 nan 0.000 0.489 156 F N -0.359 119.707 119.950 0.194 0.000 2.645 156 F HA 0.827 5.355 4.527 0.002 0.000 0.310 156 F C -0.166 175.701 175.800 0.112 0.000 1.102 156 F CA -1.522 56.576 58.000 0.163 0.000 0.952 156 F CB 0.887 39.951 39.000 0.107 0.000 1.326 156 F HN 0.166 nan 8.300 nan 0.000 0.456 157 T N -1.482 113.248 114.554 0.294 0.000 2.875 157 T HA 0.489 4.836 4.350 -0.004 0.000 0.284 157 T C -0.739 174.103 174.700 0.236 0.000 0.995 157 T CA -0.716 61.465 62.100 0.136 0.000 1.060 157 T CB 1.471 70.421 68.868 0.136 0.000 0.967 157 T HN 0.740 nan 8.240 nan 0.000 0.476 158 E N 2.270 122.542 120.200 0.119 0.000 2.173 158 E HA 0.164 4.512 4.350 -0.004 0.000 0.249 158 E C 0.855 177.522 176.600 0.113 0.000 0.923 158 E CA -0.473 56.024 56.400 0.161 0.000 0.754 158 E CB 0.714 30.490 29.700 0.126 0.000 1.177 158 E HN 0.734 nan 8.360 nan 0.000 0.430 159 N N 2.180 120.967 118.700 0.147 0.000 2.223 159 N HA -0.188 4.549 4.740 -0.004 0.000 0.185 159 N C 0.836 176.388 175.510 0.071 0.000 1.016 159 N CA 1.200 54.309 53.050 0.098 0.000 0.863 159 N CB 0.423 38.967 38.487 0.094 0.000 0.983 159 N HN 0.376 nan 8.380 nan 0.000 0.429 160 Q N -0.309 119.564 119.800 0.121 0.000 2.247 160 Q HA 0.094 4.432 4.340 -0.004 0.000 0.211 160 Q C 0.359 176.415 176.000 0.093 0.000 0.861 160 Q CA 0.098 55.957 55.803 0.094 0.000 0.949 160 Q CB 0.234 29.054 28.738 0.137 0.000 1.115 160 Q HN 0.293 nan 8.270 nan 0.000 0.507 161 N N 1.587 120.340 118.700 0.089 0.000 2.236 161 N HA -0.018 4.719 4.740 -0.004 0.000 0.196 161 N C -0.154 175.370 175.510 0.023 0.000 1.114 161 N CA 0.009 53.090 53.050 0.052 0.000 0.859 161 N CB 0.000 38.517 38.487 0.049 0.000 0.982 161 N HN 0.201 nan 8.380 nan 0.000 0.493 162 N N -0.520 118.192 118.700 0.021 0.000 2.725 162 N HA -0.239 4.498 4.740 -0.004 0.000 0.251 162 N C -1.302 174.193 175.510 -0.025 0.000 1.031 162 N CA 0.508 53.560 53.050 0.003 0.000 0.720 162 N CB -0.962 37.531 38.487 0.010 0.000 0.930 162 N HN 0.326 nan 8.380 nan 0.000 0.543 163 A N 0.615 123.404 122.820 -0.052 0.000 2.594 163 A HA 0.709 5.027 4.320 -0.004 0.000 0.291 163 A C -0.748 176.728 177.584 -0.179 0.000 1.105 163 A CA -0.663 51.317 52.037 -0.096 0.000 0.694 163 A CB 1.230 20.186 19.000 -0.074 0.000 1.291 163 A HN 0.191 nan 8.150 nan 0.000 0.410 164 I N 1.708 122.157 120.570 -0.202 0.000 2.321 164 I HA 0.478 4.646 4.170 -0.004 0.000 0.291 164 I C 0.862 176.794 176.117 -0.308 0.000 0.998 164 I CA -0.123 61.028 61.300 -0.248 0.000 1.227 164 I CB 0.555 38.452 38.000 -0.171 0.000 1.368 164 I HN 0.756 nan 8.210 nan 0.000 0.466 165 G N 5.906 114.221 108.800 -0.808 0.000 2.410 165 G HA2 0.606 4.564 3.960 -0.004 0.000 0.330 165 G HA3 0.606 4.564 3.960 -0.004 0.000 0.330 165 G C -0.533 173.654 174.900 -1.190 0.000 1.142 165 G CA -0.684 43.721 45.100 -1.158 0.000 0.902 165 G HN 0.592 nan 8.290 nan 0.000 0.491 166 R N 1.263 121.202 120.500 -0.934 0.000 2.445 166 R HA 0.644 4.982 4.340 -0.004 0.000 0.308 166 R C -1.361 174.617 176.300 -0.537 0.000 0.961 166 R CA -0.738 54.725 56.100 -1.061 0.000 0.862 166 R CB 1.388 30.855 30.300 -1.388 0.000 1.144 166 R HN 0.460 nan 8.270 nan 0.000 0.447 167 I N 4.065 124.399 120.570 -0.394 0.000 2.499 167 I HA 0.280 4.448 4.170 -0.004 0.000 0.288 167 I C -0.127 175.763 176.117 -0.379 0.000 1.048 167 I CA -0.432 60.704 61.300 -0.273 0.000 1.062 167 I CB 2.128 40.072 38.000 -0.094 0.000 1.238 167 I HN 0.861 nan 8.210 nan 0.000 0.426 168 T N 2.080 116.456 114.554 -0.296 0.000 2.816 168 T HA 0.164 4.511 4.350 -0.004 0.000 0.282 168 T C 1.030 175.611 174.700 -0.198 0.000 0.993 168 T CA -0.310 61.643 62.100 -0.244 0.000 0.994 168 T CB 1.301 70.078 68.868 -0.151 0.000 1.025 168 T HN 0.700 nan 8.240 nan 0.000 0.529 169 E N 0.559 120.692 120.200 -0.111 0.000 2.160 169 E HA -0.175 4.173 4.350 -0.004 0.000 0.195 169 E C 1.972 178.635 176.600 0.104 0.000 0.991 169 E CA 1.808 58.252 56.400 0.074 0.000 0.810 169 E CB -0.514 29.223 29.700 0.061 0.000 0.742 169 E HN 0.804 nan 8.360 nan 0.000 0.466 170 S N -1.339 114.373 115.700 0.020 0.000 2.603 170 S HA 0.195 4.662 4.470 -0.004 0.000 0.220 170 S C 1.463 176.069 174.600 0.009 0.000 0.967 170 S CA 0.707 58.926 58.200 0.031 0.000 0.920 170 S CB 0.152 63.358 63.200 0.010 0.000 0.773 170 S HN 0.406 nan 8.310 nan 0.000 0.529 171 G N 1.232 109.948 108.800 -0.140 0.000 2.141 171 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.231 171 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.231 171 G C -0.317 174.496 174.900 -0.144 0.000 0.984 171 G CA -0.029 44.894 45.100 -0.295 0.000 0.660 171 G HN 0.722 nan 8.290 nan 0.000 0.525 172 D N 0.698 121.023 120.400 -0.124 0.000 2.339 172 D HA 0.465 5.102 4.640 -0.004 0.000 0.256 172 D C 0.800 177.009 176.300 -0.151 0.000 1.214 172 D CA -0.324 53.612 54.000 -0.107 0.000 0.877 172 D CB 0.172 40.915 40.800 -0.094 0.000 1.111 172 D HN 0.353 nan 8.370 nan 0.000 0.478 173 I N 3.366 123.859 120.570 -0.128 0.000 2.392 173 I HA 0.289 4.456 4.170 -0.004 0.000 0.295 173 I C 0.062 176.042 176.117 -0.229 0.000 0.985 173 I CA -0.555 60.654 61.300 -0.152 0.000 1.221 173 I CB 1.879 39.845 38.000 -0.057 0.000 1.366 173 I HN 0.310 nan 8.210 nan 0.000 0.467 174 T N 4.893 119.226 114.554 -0.368 0.000 2.848 174 T HA 0.355 4.702 4.350 -0.004 0.000 0.285 174 T C -0.663 173.588 174.700 -0.749 0.000 0.995 174 T CA -0.713 61.057 62.100 -0.550 0.000 0.970 174 T CB 1.505 69.978 68.868 -0.658 0.000 0.976 174 T HN 0.477 nan 8.240 nan 0.000 0.441 175 E N 1.915 121.710 120.200 -0.676 0.000 2.158 175 E HA 0.410 4.758 4.350 -0.004 0.000 0.271 175 E C -1.117 175.131 176.600 -0.586 0.000 0.911 175 E CA -0.551 55.519 56.400 -0.550 0.000 0.767 175 E CB 1.376 30.913 29.700 -0.272 0.000 1.120 175 E HN 0.497 nan 8.360 nan 0.000 0.405 176 F N 2.872 122.741 119.950 -0.135 0.000 2.361 176 F HA 0.285 4.800 4.527 -0.020 0.000 0.364 176 F C 0.801 176.543 175.800 -0.097 0.000 1.120 176 F CA -1.055 56.892 58.000 -0.089 0.000 1.102 176 F CB 0.802 39.769 39.000 -0.054 0.000 1.183 176 F HN 0.012 nan 8.300 nan 0.000 0.476 177 K N 4.261 124.712 120.400 0.085 0.000 2.368 177 K HA 0.284 4.602 4.320 -0.004 0.000 0.282 177 K C -0.081 176.539 176.600 0.035 0.000 1.035 177 K CA -0.044 56.261 56.287 0.029 0.000 0.973 177 K CB 1.030 33.540 32.500 0.016 0.000 0.957 177 K HN 0.629 nan 8.250 nan 0.000 0.474 178 I N 6.162 126.740 120.570 0.012 0.000 2.529 178 I HA 0.013 4.180 4.170 -0.004 0.000 0.284 178 I C -1.026 175.108 176.117 0.027 0.000 1.082 178 I CA -1.515 59.805 61.300 0.032 0.000 1.406 178 I CB 0.887 38.912 38.000 0.041 0.000 1.405 178 I HN 0.429 nan 8.210 nan 0.000 0.548 179 P HA -0.003 nan 4.420 nan 0.000 0.236 179 P C 0.228 177.525 177.300 -0.005 0.000 1.177 179 P CA 0.560 63.660 63.100 -0.000 0.000 0.773 179 P CB 0.014 31.702 31.700 -0.021 0.000 0.878 180 T N 3.098 117.655 114.554 0.005 0.000 2.729 180 T HA 0.297 4.644 4.350 -0.004 0.000 0.296 180 T C -2.449 172.257 174.700 0.009 0.000 0.928 180 T CA -1.204 60.897 62.100 0.001 0.000 1.045 180 T CB 0.404 69.273 68.868 0.002 0.000 0.902 180 T HN -0.029 nan 8.240 nan 0.000 0.500 181 P HA 0.196 nan 4.420 nan 0.000 0.267 181 P C 0.237 177.542 177.300 0.008 0.000 1.200 181 P CA 0.100 63.203 63.100 0.005 0.000 0.772 181 P CB 0.289 31.990 31.700 0.002 0.000 0.855 182 A N 2.316 125.142 122.820 0.010 0.000 2.704 182 A HA -0.227 4.091 4.320 -0.004 0.000 0.299 182 A C 1.677 179.268 177.584 0.012 0.000 1.507 182 A CA 1.262 53.304 52.037 0.009 0.000 0.776 182 A CB -2.374 16.629 19.000 0.005 0.000 1.027 182 A HN 0.613 nan 8.150 nan 0.000 0.475 183 S N -0.586 115.127 115.700 0.021 0.000 2.489 183 S HA 0.359 4.826 4.470 -0.004 0.000 0.228 183 S C 1.891 176.511 174.600 0.033 0.000 0.995 183 S CA 1.125 59.343 58.200 0.031 0.000 0.934 183 S CB -0.400 62.833 63.200 0.054 0.000 0.771 183 S HN 2.555 nan 8.310 nan 0.000 0.522 184 G N 2.954 111.770 108.800 0.028 0.000 2.353 184 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.294 184 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.294 184 G C -2.236 172.692 174.900 0.047 0.000 1.077 184 G CA -0.253 44.861 45.100 0.024 0.000 1.098 184 G HN 0.595 nan 8.290 nan 0.000 0.511 185 P HA 0.379 nan 4.420 nan 0.000 0.269 185 P C 0.593 177.943 177.300 0.082 0.000 1.209 185 P CA -0.023 63.131 63.100 0.089 0.000 0.776 185 P CB 2.084 33.785 31.700 0.002 0.000 0.876 186 V N 2.390 122.342 119.914 0.064 0.000 5.031 186 V HA 0.349 4.467 4.120 -0.004 0.000 0.141 186 V C 1.293 177.288 176.094 -0.164 0.000 0.996 186 V CA 0.710 63.026 62.300 0.028 0.000 1.362 186 V CB -0.822 30.979 31.823 -0.037 0.000 2.079 186 V HN 0.670 nan 8.190 nan 0.000 0.492 187 G N 0.611 109.045 108.800 -0.611 0.000 2.491 187 G HA2 0.506 4.463 3.960 -0.004 0.000 0.242 187 G HA3 0.506 4.463 3.960 -0.004 0.000 0.242 187 G C -0.962 173.804 174.900 -0.224 0.000 1.266 187 G CA 0.266 44.753 45.100 -1.021 0.000 0.844 187 G HN 0.398 nan 8.290 nan 0.000 0.571 188 I N -0.109 120.436 120.570 -0.042 0.000 2.827 188 I HA 0.700 4.868 4.170 -0.004 0.000 0.298 188 I C -0.634 175.602 176.117 0.199 0.000 1.235 188 I CA -0.511 60.898 61.300 0.180 0.000 1.021 188 I CB 2.588 40.738 38.000 0.250 0.000 1.259 188 I HN 0.709 nan 8.210 nan 0.000 0.427 189 T N 4.630 119.306 114.554 0.203 0.000 2.821 189 T HA 0.300 4.648 4.350 -0.004 0.000 0.306 189 T C -1.625 173.176 174.700 0.168 0.000 1.313 189 T CA -0.690 61.522 62.100 0.186 0.000 1.012 189 T CB 1.692 70.660 68.868 0.166 0.000 1.298 189 T HN 0.641 nan 8.240 nan 0.000 0.502 190 K N 1.456 121.934 120.400 0.130 0.000 2.258 190 K HA 0.558 4.876 4.320 -0.004 0.000 0.284 190 K C 0.491 177.167 176.600 0.126 0.000 1.051 190 K CA -0.407 55.940 56.287 0.101 0.000 0.923 190 K CB 0.363 32.899 32.500 0.059 0.000 1.046 190 K HN 0.706 nan 8.250 nan 0.000 0.474 191 G N 2.575 111.506 108.800 0.218 0.000 2.537 191 G HA2 0.001 3.958 3.960 -0.004 0.000 0.273 191 G HA3 0.001 3.958 3.960 -0.004 0.000 0.273 191 G C 0.434 175.375 174.900 0.069 0.000 1.189 191 G CA -0.627 44.533 45.100 0.100 0.000 0.881 191 G HN 0.750 nan 8.290 nan 0.000 0.535 192 N N 0.357 119.058 118.700 0.000 0.000 2.512 192 N HA -0.092 4.646 4.740 -0.004 0.000 0.183 192 N C 1.522 177.052 175.510 0.033 0.000 1.073 192 N CA 0.953 54.013 53.050 0.017 0.000 0.911 192 N CB 0.146 38.630 38.487 -0.005 0.000 0.964 192 N HN 0.720 nan 8.380 nan 0.000 0.447 193 D N 0.505 120.946 120.400 0.068 0.000 2.378 193 D HA -0.106 4.531 4.640 -0.004 0.000 0.227 193 D C -0.234 176.106 176.300 0.068 0.000 1.012 193 D CA 0.300 54.353 54.000 0.088 0.000 0.905 193 D CB -0.118 40.777 40.800 0.158 0.000 0.895 193 D HN -0.070 nan 8.370 nan 0.000 0.532 194 D N -1.331 119.103 120.400 0.057 0.000 3.079 194 D HA -0.163 4.474 4.640 -0.004 0.000 0.214 194 D C 0.261 176.525 176.300 -0.061 0.000 1.145 194 D CA 1.149 55.150 54.000 0.001 0.000 0.958 194 D CB -1.544 39.250 40.800 -0.010 0.000 1.117 194 D HN 0.582 nan 8.370 nan 0.000 0.416 195 A N -0.031 122.770 122.820 -0.031 0.000 2.256 195 A HA 0.654 4.972 4.320 -0.004 0.000 0.318 195 A C 0.162 177.635 177.584 -0.185 0.000 1.103 195 A CA -0.492 51.417 52.037 -0.213 0.000 0.860 195 A CB 0.895 19.706 19.000 -0.315 0.000 1.182 195 A HN 0.087 nan 8.150 nan 0.000 0.501 196 L N -0.275 120.709 121.223 -0.397 0.000 2.334 196 L HA 0.393 4.731 4.340 -0.004 0.000 0.277 196 L C -1.096 175.660 176.870 -0.190 0.000 1.075 196 L CA 0.121 54.825 54.840 -0.226 0.000 0.804 196 L CB 0.612 42.433 42.059 -0.397 0.000 1.174 196 L HN 0.801 nan 8.230 nan 0.000 0.438 197 W N 4.123 125.413 121.300 -0.018 0.000 2.702 197 W HA 0.600 5.263 4.660 0.005 0.000 0.331 197 W C -0.217 176.329 176.519 0.045 0.000 1.049 197 W CA -0.438 56.876 57.345 -0.051 0.000 1.230 197 W CB 1.604 30.999 29.460 -0.108 0.000 1.408 197 W HN 0.320 nan 8.180 nan 0.000 0.492 198 F N 0.813 120.819 119.950 0.094 0.000 2.650 198 F HA 0.875 5.387 4.527 -0.026 0.000 0.320 198 F C -0.765 175.001 175.800 -0.056 0.000 1.091 198 F CA -1.915 56.085 58.000 0.001 0.000 0.962 198 F CB 0.479 39.471 39.000 -0.013 0.000 1.363 198 F HN 0.204 nan 8.300 nan 0.000 0.482 199 V N -1.203 118.745 119.914 0.056 0.000 2.715 199 V HA 0.683 4.801 4.120 -0.004 0.000 0.310 199 V C -1.031 175.104 176.094 0.068 0.000 1.054 199 V CA -0.711 61.534 62.300 -0.090 0.000 0.928 199 V CB 1.711 33.433 31.823 -0.170 0.000 1.007 199 V HN 0.897 nan 8.190 nan 0.000 0.437 200 E N 3.369 123.572 120.200 0.005 0.000 2.114 200 E HA 0.404 4.752 4.350 -0.004 0.000 0.266 200 E C 0.444 177.047 176.600 0.006 0.000 0.896 200 E CA -0.396 56.038 56.400 0.057 0.000 0.750 200 E CB 2.476 32.216 29.700 0.066 0.000 1.121 200 E HN 0.808 nan 8.360 nan 0.000 0.413 201 I N 3.485 124.060 120.570 0.008 0.000 2.286 201 I HA -0.207 3.960 4.170 -0.004 0.000 0.245 201 I C 1.211 177.328 176.117 -0.001 0.000 1.104 201 I CA 0.897 62.193 61.300 -0.006 0.000 1.397 201 I CB 0.332 38.312 38.000 -0.033 0.000 1.072 201 I HN 0.582 nan 8.210 nan 0.000 0.417 202 I N 0.877 121.448 120.570 0.002 0.000 2.333 202 I HA -0.072 4.095 4.170 -0.004 0.000 0.246 202 I C 2.728 178.850 176.117 0.009 0.000 1.106 202 I CA 1.438 62.742 61.300 0.006 0.000 1.411 202 I CB -2.305 35.697 38.000 0.003 0.000 1.082 202 I HN 0.239 nan 8.210 nan 0.000 0.420 203 G N 0.518 109.323 108.800 0.009 0.000 2.450 203 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.220 203 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.220 203 G C 0.926 175.823 174.900 -0.006 0.000 1.130 203 G CA 0.834 45.935 45.100 0.003 0.000 0.760 203 G HN 0.621 nan 8.290 nan 0.000 0.557 204 N N -1.060 117.636 118.700 -0.007 0.000 2.783 204 N HA -0.142 4.596 4.740 -0.004 0.000 0.247 204 N C -0.716 174.773 175.510 -0.035 0.000 1.089 204 N CA 0.834 53.879 53.050 -0.008 0.000 0.690 204 N CB -0.708 37.787 38.487 0.013 0.000 0.991 204 N HN 0.447 nan 8.380 nan 0.000 0.552 205 K N 0.415 120.771 120.400 -0.073 0.000 2.477 205 K HA 0.521 4.839 4.320 -0.004 0.000 0.255 205 K C -0.387 176.090 176.600 -0.207 0.000 0.952 205 K CA -0.848 55.373 56.287 -0.109 0.000 0.826 205 K CB 1.571 34.011 32.500 -0.100 0.000 1.331 205 K HN -0.023 nan 8.250 nan 0.000 0.437 206 I N 1.768 122.209 120.570 -0.214 0.000 2.385 206 I HA 0.334 4.501 4.170 -0.004 0.000 0.294 206 I C 0.744 176.681 176.117 -0.300 0.000 0.988 206 I CA -0.209 60.919 61.300 -0.287 0.000 1.265 206 I CB 0.963 38.833 38.000 -0.216 0.000 1.388 206 I HN 0.722 nan 8.210 nan 0.000 0.480 207 G N 5.513 113.829 108.800 -0.807 0.000 2.441 207 G HA2 0.681 4.638 3.960 -0.004 0.000 0.334 207 G HA3 0.681 4.638 3.960 -0.004 0.000 0.334 207 G C -0.762 173.510 174.900 -1.045 0.000 1.161 207 G CA -0.699 43.664 45.100 -1.228 0.000 0.935 207 G HN 0.597 nan 8.290 nan 0.000 0.488 208 R N 0.828 120.867 120.500 -0.768 0.000 2.575 208 R HA 0.629 4.966 4.340 -0.004 0.000 0.293 208 R C -1.726 174.298 176.300 -0.459 0.000 0.983 208 R CA -0.749 54.781 56.100 -0.950 0.000 0.887 208 R CB 1.727 31.213 30.300 -1.358 0.000 1.184 208 R HN 0.482 nan 8.270 nan 0.000 0.445 209 I N 3.948 124.295 120.570 -0.372 0.000 2.499 209 I HA 0.303 4.471 4.170 -0.004 0.000 0.288 209 I C -0.012 175.831 176.117 -0.456 0.000 1.048 209 I CA -0.461 60.664 61.300 -0.292 0.000 1.062 209 I CB 2.195 40.117 38.000 -0.131 0.000 1.238 209 I HN 0.876 nan 8.210 nan 0.000 0.426 210 T N 1.533 115.852 114.554 -0.390 0.000 2.813 210 T HA 0.083 4.431 4.350 -0.004 0.000 0.297 210 T C 1.342 175.796 174.700 -0.410 0.000 1.036 210 T CA 0.202 62.088 62.100 -0.357 0.000 1.044 210 T CB 1.023 69.751 68.868 -0.234 0.000 0.993 210 T HN 0.763 nan 8.240 nan 0.000 0.535 211 T N -1.722 112.645 114.554 -0.311 0.000 3.098 211 T HA -0.049 4.299 4.350 -0.004 0.000 0.266 211 T C 1.714 176.507 174.700 0.155 0.000 1.145 211 T CA 0.715 62.748 62.100 -0.110 0.000 1.092 211 T CB -0.716 68.164 68.868 0.021 0.000 0.908 211 T HN 0.772 nan 8.240 nan 0.000 0.526 212 S N -0.007 115.679 115.700 -0.024 0.000 2.556 212 S HA 0.503 4.971 4.470 -0.004 0.000 0.216 212 S C 1.694 176.156 174.600 -0.231 0.000 0.970 212 S CA 0.055 58.243 58.200 -0.021 0.000 0.912 212 S CB -0.311 62.870 63.200 -0.032 0.000 0.790 212 S HN 1.120 nan 8.310 nan 0.000 0.504 213 G N 1.045 109.538 108.800 -0.512 0.000 2.141 213 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.231 213 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.231 213 G C -0.448 174.055 174.900 -0.661 0.000 0.984 213 G CA -0.241 44.108 45.100 -1.252 0.000 0.660 213 G HN 0.604 nan 8.290 nan 0.000 0.525 214 E N 0.158 120.132 120.200 -0.378 0.000 2.167 214 E HA 0.550 4.897 4.350 -0.004 0.000 0.284 214 E C 0.145 176.609 176.600 -0.227 0.000 1.016 214 E CA -0.348 55.906 56.400 -0.242 0.000 0.817 214 E CB 1.395 30.989 29.700 -0.175 0.000 1.080 214 E HN 0.406 nan 8.360 nan 0.000 0.397 215 I N 2.885 123.352 120.570 -0.173 0.000 2.377 215 I HA 0.226 4.394 4.170 -0.004 0.000 0.293 215 I C 0.204 176.218 176.117 -0.171 0.000 0.987 215 I CA -0.487 60.733 61.300 -0.134 0.000 1.185 215 I CB 1.689 39.663 38.000 -0.042 0.000 1.341 215 I HN 0.498 nan 8.210 nan 0.000 0.455 216 T N 1.698 116.101 114.554 -0.251 0.000 2.916 216 T HA 0.681 5.028 4.350 -0.004 0.000 0.292 216 T C -0.655 173.729 174.700 -0.527 0.000 1.055 216 T CA -0.951 60.928 62.100 -0.369 0.000 1.009 216 T CB 2.312 70.961 68.868 -0.364 0.000 1.118 216 T HN 0.515 nan 8.240 nan 0.000 0.497 217 E N 0.118 119.879 120.200 -0.731 0.000 2.343 217 E HA 0.617 4.965 4.350 -0.004 0.000 0.270 217 E C -1.641 174.317 176.600 -1.069 0.000 0.895 217 E CA -0.845 55.136 56.400 -0.697 0.000 0.767 217 E CB 2.230 31.720 29.700 -0.349 0.000 1.248 217 E HN 0.579 nan 8.360 nan 0.000 0.440 218 F N 1.046 120.916 119.950 -0.134 0.000 2.536 218 F HA 0.343 4.877 4.527 0.013 0.000 0.322 218 F C 0.167 175.911 175.800 -0.094 0.000 1.144 218 F CA -1.185 56.761 58.000 -0.089 0.000 0.924 218 F CB 1.327 40.295 39.000 -0.053 0.000 1.181 218 F HN -0.036 nan 8.300 nan 0.000 0.438 219 K N 3.626 124.056 120.400 0.051 0.000 2.368 219 K HA 0.371 4.689 4.320 -0.004 0.000 0.282 219 K C -0.240 176.381 176.600 0.035 0.000 1.035 219 K CA -0.057 56.239 56.287 0.015 0.000 0.973 219 K CB 0.784 33.285 32.500 0.001 0.000 0.957 219 K HN 0.654 nan 8.250 nan 0.000 0.474 220 I N 6.771 127.352 120.570 0.019 0.000 2.496 220 I HA 0.023 4.191 4.170 -0.004 0.000 0.285 220 I C -1.261 174.881 176.117 0.041 0.000 1.080 220 I CA -1.797 59.534 61.300 0.051 0.000 1.404 220 I CB 0.970 39.008 38.000 0.062 0.000 1.403 220 I HN 0.434 nan 8.210 nan 0.000 0.539 221 P HA -0.088 nan 4.420 nan 0.000 0.215 221 P C 0.288 177.596 177.300 0.014 0.000 1.157 221 P CA 1.073 64.180 63.100 0.011 0.000 0.863 221 P CB 0.072 31.763 31.700 -0.015 0.000 0.787 222 T N 2.998 117.565 114.554 0.021 0.000 2.834 222 T HA 0.166 4.513 4.350 -0.004 0.000 0.298 222 T C -2.240 172.483 174.700 0.039 0.000 0.966 222 T CA -1.008 61.106 62.100 0.025 0.000 1.141 222 T CB 0.160 69.043 68.868 0.024 0.000 0.905 222 T HN 0.065 nan 8.240 nan 0.000 0.535 223 P HA 0.092 nan 4.420 nan 0.000 0.272 223 P C -0.096 177.237 177.300 0.055 0.000 1.223 223 P CA -0.343 62.780 63.100 0.039 0.000 0.784 223 P CB 0.429 32.148 31.700 0.030 0.000 0.923 224 N N -0.226 118.511 118.700 0.061 0.000 2.721 224 N HA -0.216 4.521 4.740 -0.004 0.000 0.249 224 N C 1.029 176.608 175.510 0.115 0.000 1.072 224 N CA 1.014 54.114 53.050 0.084 0.000 0.710 224 N CB -1.699 36.839 38.487 0.085 0.000 0.993 224 N HN 0.609 nan 8.380 nan 0.000 0.547 225 A N 0.419 123.305 122.820 0.110 0.000 2.067 225 A HA -0.034 4.284 4.320 -0.004 0.000 0.219 225 A C 1.105 178.806 177.584 0.195 0.000 1.158 225 A CA 1.173 53.295 52.037 0.143 0.000 0.661 225 A CB -0.142 18.946 19.000 0.147 0.000 0.801 225 A HN 0.498 nan 8.150 nan 0.000 0.452 226 R N -1.261 119.337 120.500 0.164 0.000 3.022 226 R HA -0.128 4.209 4.340 -0.004 0.000 0.248 226 R C -2.596 173.809 176.300 0.175 0.000 0.874 226 R CA 0.438 56.626 56.100 0.148 0.000 0.626 226 R CB -1.662 28.767 30.300 0.215 0.000 1.255 226 R HN 0.454 nan 8.270 nan 0.000 0.496 227 P HA -0.011 nan 4.420 nan 0.000 0.272 227 P C -0.272 177.116 177.300 0.147 0.000 1.223 227 P CA 0.203 63.415 63.100 0.186 0.000 0.784 227 P CB 1.152 32.888 31.700 0.061 0.000 0.923 228 H N 1.340 120.452 119.070 0.071 0.000 2.010 228 H HA 0.515 5.069 4.556 -0.004 0.000 0.175 228 H C -0.249 175.031 175.328 -0.080 0.000 0.966 228 H CA 0.573 56.631 56.048 0.017 0.000 1.080 228 H CB 0.278 30.103 29.762 0.105 0.000 1.072 228 H HN 0.497 nan 8.280 nan 0.000 0.373 229 A N 1.065 123.880 122.820 -0.008 0.000 2.330 229 A HA 0.650 4.967 4.320 -0.004 0.000 0.329 229 A C -1.167 176.445 177.584 0.048 0.000 1.135 229 A CA -0.470 51.477 52.037 -0.150 0.000 0.817 229 A CB 0.782 19.864 19.000 0.137 0.000 1.269 229 A HN 0.447 nan 8.150 nan 0.000 0.469 230 I N -0.212 120.375 120.570 0.028 0.000 2.827 230 I HA 0.665 4.832 4.170 -0.004 0.000 0.298 230 I C -0.766 175.444 176.117 0.154 0.000 1.235 230 I CA 0.042 61.423 61.300 0.135 0.000 1.021 230 I CB 2.434 40.477 38.000 0.072 0.000 1.259 230 I HN 0.722 nan 8.210 nan 0.000 0.427 231 T N 4.788 119.454 114.554 0.186 0.000 2.894 231 T HA 0.741 5.088 4.350 -0.004 0.000 0.309 231 T C -0.896 173.879 174.700 0.126 0.000 1.208 231 T CA -0.208 62.003 62.100 0.185 0.000 1.016 231 T CB 1.431 70.446 68.868 0.245 0.000 1.192 231 T HN 0.778 nan 8.240 nan 0.000 0.491 232 A N 2.060 124.931 122.820 0.084 0.000 2.425 232 A HA 0.680 4.997 4.320 -0.004 0.000 0.249 232 A C 0.971 178.522 177.584 -0.055 0.000 1.084 232 A CA 0.309 52.336 52.037 -0.017 0.000 0.781 232 A CB -0.069 18.931 19.000 -0.001 0.000 1.019 232 A HN 1.036 nan 8.150 nan 0.000 0.490 233 G N -0.229 108.439 108.800 -0.219 0.000 2.641 233 G HA2 0.594 4.552 3.960 -0.004 0.000 0.239 233 G HA3 0.594 4.552 3.960 -0.004 0.000 0.239 233 G C 0.324 174.910 174.900 -0.524 0.000 1.402 233 G CA -0.013 44.684 45.100 -0.672 0.000 1.046 233 G HN 1.419 nan 8.290 nan 0.000 0.565 234 A N -1.799 120.795 122.820 -0.377 0.000 2.322 234 A HA 0.662 4.980 4.320 -0.004 0.000 0.269 234 A C 1.287 178.840 177.584 -0.051 0.000 1.094 234 A CA 0.945 52.983 52.037 0.001 0.000 0.807 234 A CB -0.253 18.847 19.000 0.166 0.000 1.047 234 A HN 2.525 nan 8.150 nan 0.000 0.487 235 G N 0.423 109.217 108.800 -0.010 0.000 2.596 235 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.295 235 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.295 235 G C 0.488 175.330 174.900 -0.097 0.000 1.240 235 G CA 1.228 46.303 45.100 -0.042 0.000 0.985 235 G HN 2.065 nan 8.290 nan 0.000 0.555 236 I N -0.418 120.070 120.570 -0.136 0.000 3.810 236 I HA 0.396 4.564 4.170 -0.004 0.000 0.322 236 I C 0.059 175.966 176.117 -0.349 0.000 1.288 236 I CA -0.819 60.360 61.300 -0.202 0.000 1.143 236 I CB -0.227 37.685 38.000 -0.146 0.000 1.012 236 I HN 0.159 nan 8.210 nan 0.000 0.423 237 D N 1.905 122.105 120.400 -0.334 0.000 2.414 237 D HA 0.455 5.092 4.640 -0.004 0.000 0.242 237 D C -0.271 175.701 176.300 -0.546 0.000 1.129 237 D CA 0.461 54.169 54.000 -0.486 0.000 0.885 237 D CB 1.302 41.817 40.800 -0.475 0.000 1.198 237 D HN 0.121 nan 8.370 nan 0.000 0.437 238 L N 1.602 122.427 121.223 -0.665 0.000 2.342 238 L HA 0.572 4.909 4.340 -0.004 0.000 0.271 238 L C -0.861 175.726 176.870 -0.473 0.000 1.008 238 L CA -0.684 53.855 54.840 -0.502 0.000 0.818 238 L CB 1.568 43.293 42.059 -0.557 0.000 1.296 238 L HN 0.342 nan 8.230 nan 0.000 0.427 239 W N 2.689 123.928 121.300 -0.102 0.000 2.819 239 W HA 0.687 5.346 4.660 -0.003 0.000 0.337 239 W C -0.816 175.747 176.519 0.073 0.000 1.077 239 W CA -0.403 56.896 57.345 -0.077 0.000 1.226 239 W CB 1.803 31.199 29.460 -0.107 0.000 1.419 239 W HN 0.282 nan 8.180 nan 0.000 0.502 240 F N -0.426 119.616 119.950 0.153 0.000 2.626 240 F HA 0.805 5.334 4.527 0.004 0.000 0.311 240 F C -0.222 175.611 175.800 0.056 0.000 1.088 240 F CA -1.473 56.572 58.000 0.076 0.000 0.949 240 F CB 0.907 39.913 39.000 0.009 0.000 1.322 240 F HN 0.188 nan 8.300 nan 0.000 0.461 241 T N -0.991 113.696 114.554 0.221 0.000 2.845 241 T HA 0.466 4.813 4.350 -0.004 0.000 0.288 241 T C -0.721 174.119 174.700 0.234 0.000 0.980 241 T CA -0.671 61.493 62.100 0.107 0.000 1.071 241 T CB 1.258 70.215 68.868 0.147 0.000 0.941 241 T HN 0.747 nan 8.240 nan 0.000 0.487 242 E N 2.252 122.532 120.200 0.133 0.000 2.121 242 E HA 0.165 4.512 4.350 -0.004 0.000 0.255 242 E C -0.182 176.554 176.600 0.227 0.000 0.906 242 E CA -0.603 55.922 56.400 0.209 0.000 0.745 242 E CB 0.877 30.659 29.700 0.137 0.000 1.155 242 E HN 0.964 nan 8.360 nan 0.000 0.424 243 W N 4.047 125.374 121.300 0.044 0.000 2.436 243 W HA 0.022 4.682 4.660 0.001 0.000 0.284 243 W C 1.503 178.031 176.519 0.016 0.000 1.225 243 W CA 1.073 58.416 57.345 -0.004 0.000 1.271 243 W CB 0.247 29.710 29.460 0.006 0.000 1.114 243 W HN 0.576 nan 8.180 nan 0.000 0.559 244 G N 0.102 109.229 108.800 0.546 0.000 2.453 244 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.215 244 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.215 244 G C 1.343 176.339 174.900 0.160 0.000 1.147 244 G CA 0.720 46.065 45.100 0.407 0.000 0.802 244 G HN 0.358 nan 8.290 nan 0.000 0.535 245 A N -0.171 122.730 122.820 0.135 0.000 2.348 245 A HA 0.368 4.685 4.320 -0.004 0.000 0.224 245 A C 0.903 178.501 177.584 0.023 0.000 1.227 245 A CA 0.255 52.331 52.037 0.066 0.000 0.885 245 A CB -0.199 18.840 19.000 0.065 0.000 0.933 245 A HN 0.244 nan 8.150 nan 0.000 0.506 246 N N -0.135 118.569 118.700 0.007 0.000 2.705 246 N HA -0.166 4.572 4.740 -0.004 0.000 0.255 246 N C -0.677 174.812 175.510 -0.034 0.000 1.008 246 N CA 1.451 54.487 53.050 -0.023 0.000 0.742 246 N CB -0.912 37.559 38.487 -0.026 0.000 0.906 246 N HN 0.692 nan 8.380 nan 0.000 0.541 247 K N -0.167 120.197 120.400 -0.060 0.000 2.444 247 K HA 0.594 4.911 4.320 -0.004 0.000 0.252 247 K C -0.556 175.921 176.600 -0.205 0.000 0.993 247 K CA -1.012 55.207 56.287 -0.113 0.000 0.847 247 K CB 1.853 34.290 32.500 -0.104 0.000 1.340 247 K HN -0.114 nan 8.250 nan 0.000 0.446 248 I N 1.574 121.996 120.570 -0.246 0.000 2.378 248 I HA 0.310 4.478 4.170 -0.004 0.000 0.291 248 I C 0.506 176.434 176.117 -0.315 0.000 0.992 248 I CA -0.350 60.775 61.300 -0.291 0.000 1.154 248 I CB 0.984 38.821 38.000 -0.271 0.000 1.315 248 I HN 0.714 nan 8.210 nan 0.000 0.448 249 G N 5.708 114.052 108.800 -0.760 0.000 2.389 249 G HA2 0.651 4.609 3.960 -0.004 0.000 0.317 249 G HA3 0.651 4.609 3.960 -0.004 0.000 0.317 249 G C -0.574 173.757 174.900 -0.949 0.000 1.137 249 G CA -0.624 43.711 45.100 -1.275 0.000 0.870 249 G HN 0.578 nan 8.290 nan 0.000 0.496 250 R N 1.879 122.008 120.500 -0.618 0.000 2.532 250 R HA 0.423 4.761 4.340 -0.004 0.000 0.297 250 R C -1.552 174.505 176.300 -0.405 0.000 0.984 250 R CA -0.785 54.923 56.100 -0.654 0.000 0.884 250 R CB 1.650 31.429 30.300 -0.869 0.000 1.182 250 R HN 0.465 nan 8.270 nan 0.000 0.442 251 L N 3.592 124.582 121.223 -0.389 0.000 2.257 251 L HA 0.432 4.770 4.340 -0.004 0.000 0.290 251 L C -0.937 175.636 176.870 -0.496 0.000 1.044 251 L CA 0.105 54.717 54.840 -0.381 0.000 0.810 251 L CB 1.742 43.555 42.059 -0.411 0.000 1.193 251 L HN 0.646 nan 8.230 nan 0.000 0.425 252 T N 2.994 117.312 114.554 -0.393 0.000 3.008 252 T HA 0.432 4.780 4.350 -0.004 0.000 0.328 252 T C 0.054 174.592 174.700 -0.271 0.000 1.020 252 T CA 0.435 62.324 62.100 -0.351 0.000 1.043 252 T CB 0.666 69.343 68.868 -0.319 0.000 1.010 252 T HN 0.982 nan 8.240 nan 0.000 0.466 253 S N 4.800 120.338 115.700 -0.271 0.000 1.248 253 S HA -0.154 4.313 4.470 -0.004 0.000 0.252 253 S C 0.356 174.880 174.600 -0.126 0.000 0.593 253 S CA 0.992 59.084 58.200 -0.179 0.000 1.008 253 S CB -1.922 61.184 63.200 -0.158 0.000 0.983 253 S HN 0.742 nan 8.310 nan 0.000 0.490 254 N N 2.105 120.736 118.700 -0.116 0.000 2.453 254 N HA 0.329 5.067 4.740 -0.004 0.000 0.270 254 N C -0.651 174.792 175.510 -0.112 0.000 1.195 254 N CA 0.165 53.165 53.050 -0.083 0.000 0.902 254 N CB 0.093 38.550 38.487 -0.050 0.000 1.186 254 N HN 0.488 nan 8.380 nan 0.000 0.510 255 N N 1.059 119.631 118.700 -0.213 0.000 2.740 255 N HA -0.164 4.574 4.740 -0.004 0.000 0.248 255 N C -0.884 174.466 175.510 -0.267 0.000 1.062 255 N CA 0.837 53.648 53.050 -0.397 0.000 0.704 255 N CB -0.846 37.304 38.487 -0.561 0.000 0.968 255 N HN 0.389 nan 8.380 nan 0.000 0.547 256 I N 1.091 121.543 120.570 -0.197 0.000 2.396 256 I HA 0.288 4.456 4.170 -0.004 0.000 0.292 256 I C 1.192 177.209 176.117 -0.167 0.000 0.999 256 I CA -0.516 60.701 61.300 -0.138 0.000 1.310 256 I CB 0.869 38.803 38.000 -0.111 0.000 1.404 256 I HN 0.015 nan 8.210 nan 0.000 0.496 257 I N 6.022 126.526 120.570 -0.110 0.000 2.312 257 I HA 0.243 4.411 4.170 -0.004 0.000 0.290 257 I C 0.386 176.417 176.117 -0.144 0.000 1.008 257 I CA -0.410 60.833 61.300 -0.095 0.000 1.226 257 I CB 0.804 38.815 38.000 0.018 0.000 1.371 257 I HN 0.526 nan 8.210 nan 0.000 0.468 258 E N 5.792 125.841 120.200 -0.251 0.000 2.222 258 E HA 0.493 4.840 4.350 -0.004 0.000 0.272 258 E C -0.930 175.330 176.600 -0.567 0.000 0.982 258 E CA -0.746 55.416 56.400 -0.396 0.000 0.842 258 E CB 1.821 31.255 29.700 -0.442 0.000 1.144 258 E HN 0.507 nan 8.360 nan 0.000 0.397 259 E N 1.086 120.884 120.200 -0.670 0.000 2.266 259 E HA 0.337 4.685 4.350 -0.004 0.000 0.268 259 E C -1.517 174.591 176.600 -0.819 0.000 0.879 259 E CA -0.676 55.344 56.400 -0.633 0.000 0.762 259 E CB 1.498 31.013 29.700 -0.309 0.000 1.199 259 E HN 0.340 nan 8.360 nan 0.000 0.422 260 Y N 1.961 122.062 120.300 -0.331 0.000 2.338 260 Y HA 0.285 4.832 4.550 -0.004 0.000 0.328 260 Y C -2.223 173.481 175.900 -0.326 0.000 0.965 260 Y CA -2.736 55.045 58.100 -0.531 0.000 1.208 260 Y CB 1.261 39.075 38.460 -1.077 0.000 1.132 260 Y HN 0.300 nan 8.280 nan 0.000 0.469 261 P HA 0.204 nan 4.420 nan 0.000 0.276 261 P C -0.273 177.101 177.300 0.122 0.000 1.230 261 P CA -0.061 63.066 63.100 0.045 0.000 0.776 261 P CB 1.570 33.317 31.700 0.078 0.000 0.888 262 I N 3.739 124.355 120.570 0.077 0.000 2.363 262 I HA 0.024 4.191 4.170 -0.004 0.000 0.292 262 I C 1.214 177.409 176.117 0.131 0.000 1.075 262 I CA -0.198 61.178 61.300 0.126 0.000 1.333 262 I CB 0.158 38.215 38.000 0.095 0.000 1.415 262 I HN 0.262 nan 8.210 nan 0.000 0.502 263 Q N 6.910 126.808 119.800 0.162 0.000 2.388 263 Q HA 0.423 4.760 4.340 -0.004 0.000 0.246 263 Q C -0.546 175.503 176.000 0.082 0.000 1.246 263 Q CA 0.059 55.926 55.803 0.108 0.000 0.895 263 Q CB 0.263 29.056 28.738 0.091 0.000 1.510 263 Q HN 0.552 nan 8.270 nan 0.000 0.503 264 I N -0.032 120.577 120.570 0.065 0.000 1.843 264 I HA 0.327 4.495 4.170 -0.004 0.000 0.313 264 I C -1.801 174.336 176.117 0.033 0.000 2.890 264 I CA -0.150 61.178 61.300 0.047 0.000 1.012 264 I CB 0.796 38.826 38.000 0.050 0.000 2.209 264 I HN 0.400 nan 8.210 nan 0.000 0.688 265 K N 1.037 121.450 120.400 0.023 0.000 2.450 265 K HA 0.742 5.059 4.320 -0.004 0.000 0.257 265 K C 0.148 176.744 176.600 -0.007 0.000 0.953 265 K CA 0.100 56.391 56.287 0.007 0.000 0.844 265 K CB 0.662 33.166 32.500 0.005 0.000 1.103 265 K HN 1.100 nan 8.250 nan 0.000 0.429 266 S N 0.240 115.923 115.700 -0.028 0.000 3.559 266 S HA -0.224 4.244 4.470 -0.004 0.000 0.369 266 S C 1.627 176.192 174.600 -0.058 0.000 0.987 266 S CA 0.679 58.840 58.200 -0.065 0.000 1.187 266 S CB -2.035 61.127 63.200 -0.063 0.000 0.914 266 S HN 1.729 nan 8.310 nan 0.000 0.480 267 A N 1.236 124.039 122.820 -0.027 0.000 1.948 267 A HA -0.034 4.284 4.320 -0.004 0.000 0.220 267 A C 1.102 178.652 177.584 -0.056 0.000 1.177 267 A CA 1.943 53.987 52.037 0.012 0.000 0.636 267 A CB -0.533 18.517 19.000 0.085 0.000 0.815 267 A HN 1.270 nan 8.150 nan 0.000 0.449 268 E N -0.759 119.336 120.200 -0.175 0.000 2.197 268 E HA -0.162 4.185 4.350 -0.004 0.000 0.184 268 E C -2.160 174.190 176.600 -0.417 0.000 1.439 268 E CA 0.341 56.509 56.400 -0.387 0.000 0.688 268 E CB -1.059 28.360 29.700 -0.468 0.000 1.090 268 E HN 0.493 nan 8.360 nan 0.000 0.341 269 P HA 0.000 nan 4.420 nan 0.000 0.268 269 P C -0.472 176.738 177.300 -0.151 0.000 1.205 269 P CA 0.427 63.493 63.100 -0.056 0.000 0.771 269 P CB 0.847 32.519 31.700 -0.047 0.000 0.858 270 H N 1.103 120.320 119.070 0.246 0.000 4.658 270 H HA 0.346 4.899 4.556 -0.005 0.000 0.134 270 H C 1.275 176.762 175.328 0.266 0.000 1.338 270 H CA 0.033 56.165 56.048 0.140 0.000 1.165 270 H CB -0.639 29.078 29.762 -0.075 0.000 1.615 270 H HN 0.502 nan 8.280 nan 0.000 0.328 271 G N 0.424 109.441 108.800 0.361 0.000 2.636 271 G HA2 0.393 4.351 3.960 -0.004 0.000 0.246 271 G HA3 0.393 4.351 3.960 -0.004 0.000 0.246 271 G C -0.778 174.342 174.900 0.366 0.000 1.216 271 G CA -0.059 45.251 45.100 0.350 0.000 0.854 271 G HN 0.398 nan 8.290 nan 0.000 0.572 272 I N -0.485 120.290 120.570 0.341 0.000 2.775 272 I HA 0.541 4.709 4.170 -0.004 0.000 0.295 272 I C -0.678 175.628 176.117 0.315 0.000 1.287 272 I CA -0.742 60.764 61.300 0.343 0.000 1.029 272 I CB 1.784 39.958 38.000 0.289 0.000 1.282 272 I HN 0.904 nan 8.210 nan 0.000 0.426 273 C N 3.777 123.280 119.300 0.338 0.000 3.170 273 C HA 0.718 5.175 4.460 -0.004 0.000 0.319 273 C C -1.494 173.736 174.990 0.400 0.000 1.260 273 C CA -0.958 58.251 59.018 0.319 0.000 1.374 273 C CB 0.993 28.876 27.740 0.239 0.000 1.739 273 C HN 0.763 nan 8.230 nan 0.000 0.479 274 F N 3.023 123.083 119.950 0.183 0.000 2.520 274 F HA 0.629 5.154 4.527 -0.003 0.000 0.322 274 F C 0.199 176.100 175.800 0.170 0.000 1.103 274 F CA -0.494 57.594 58.000 0.146 0.000 0.926 274 F CB 1.724 40.772 39.000 0.080 0.000 1.154 274 F HN 0.837 nan 8.300 nan 0.000 0.453 275 D N 2.560 122.713 120.400 -0.411 0.000 2.670 275 D HA 0.327 4.965 4.640 -0.004 0.000 0.255 275 D C 1.198 177.187 176.300 -0.518 0.000 1.286 275 D CA 0.249 54.068 54.000 -0.301 0.000 0.830 275 D CB 0.290 41.079 40.800 -0.018 0.000 1.065 275 D HN 0.917 nan 8.370 nan 0.000 0.486 276 G N 1.285 109.431 108.800 -1.091 0.000 2.336 276 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.233 276 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.233 276 G C 0.878 175.510 174.900 -0.447 0.000 1.053 276 G CA 0.479 45.294 45.100 -0.475 0.000 0.625 276 G HN 0.537 nan 8.290 nan 0.000 0.511 277 E N -1.517 118.346 120.200 -0.561 0.000 2.441 277 E HA 0.272 4.620 4.350 -0.004 0.000 0.207 277 E C 0.311 176.774 176.600 -0.230 0.000 0.803 277 E CA 0.612 56.875 56.400 -0.228 0.000 1.240 277 E CB 0.700 30.335 29.700 -0.108 0.000 1.233 277 E HN 0.290 nan 8.360 nan 0.000 0.590 278 T N 2.289 116.610 114.554 -0.387 0.000 2.807 278 T HA 0.412 4.759 4.350 -0.004 0.000 0.279 278 T C -0.405 174.129 174.700 -0.276 0.000 0.993 278 T CA -0.623 61.269 62.100 -0.347 0.000 0.970 278 T CB 1.547 70.151 68.868 -0.441 0.000 0.950 278 T HN 0.062 nan 8.240 nan 0.000 0.441 279 I N 3.409 123.819 120.570 -0.267 0.000 2.337 279 I HA 0.243 4.411 4.170 -0.004 0.000 0.291 279 I C -0.639 175.402 176.117 -0.128 0.000 1.046 279 I CA -0.674 60.536 61.300 -0.150 0.000 1.324 279 I CB 0.294 37.999 38.000 -0.493 0.000 1.409 279 I HN 0.646 nan 8.210 nan 0.000 0.494 280 W N 8.487 129.821 121.300 0.057 0.000 2.433 280 W HA 0.549 5.206 4.660 -0.005 0.000 0.315 280 W C -0.224 176.414 176.519 0.198 0.000 1.087 280 W CA -0.605 56.767 57.345 0.045 0.000 1.205 280 W CB 1.048 30.518 29.460 0.017 0.000 1.288 280 W HN 0.316 nan 8.180 nan 0.000 0.504 281 F N 0.879 120.972 119.950 0.238 0.000 2.601 281 F HA 0.922 5.448 4.527 -0.002 0.000 0.309 281 F C -0.189 175.726 175.800 0.191 0.000 1.089 281 F CA -2.019 56.099 58.000 0.197 0.000 0.940 281 F CB 0.351 39.427 39.000 0.128 0.000 1.273 281 F HN 0.420 nan 8.300 nan 0.000 0.450 285 C N 2.363 121.715 119.300 0.086 0.000 2.554 285 C HA 0.475 4.932 4.460 -0.004 0.000 0.434 285 C C -0.193 174.825 174.990 0.045 0.000 1.316 285 C CA -0.216 58.834 59.018 0.053 0.000 1.671 285 C CB -1.632 26.129 27.740 0.035 0.000 2.172 285 C HN 0.361 nan 8.230 nan 0.000 0.601 286 D N 0.729 121.162 120.400 0.055 0.000 2.699 286 D HA -0.157 4.481 4.640 -0.004 0.000 0.239 286 D C -0.015 176.303 176.300 0.030 0.000 1.136 286 D CA 1.345 55.369 54.000 0.039 0.000 0.668 286 D CB -0.776 40.036 40.800 0.019 0.000 1.060 286 D HN 0.782 nan 8.370 nan 0.000 0.429 287 K N -0.482 119.941 120.400 0.038 0.000 2.536 287 K HA 0.699 5.017 4.320 -0.004 0.000 0.269 287 K C -0.298 176.302 176.600 0.000 0.000 0.965 287 K CA -0.765 55.526 56.287 0.008 0.000 0.860 287 K CB 2.188 34.683 32.500 -0.008 0.000 1.423 287 K HN -0.088 nan 8.250 nan 0.000 0.438 288 I N 0.849 121.393 120.570 -0.043 0.000 2.509 288 I HA 0.366 4.533 4.170 -0.004 0.000 0.293 288 I C 0.194 176.134 176.117 -0.296 0.000 1.020 288 I CA -0.732 60.513 61.300 -0.092 0.000 1.088 288 I CB 2.140 40.175 38.000 0.058 0.000 1.267 288 I HN 0.663 nan 8.210 nan 0.000 0.430 289 G N 4.322 112.670 108.800 -0.754 0.000 2.389 289 G HA2 0.591 4.549 3.960 -0.004 0.000 0.317 289 G HA3 0.591 4.549 3.960 -0.004 0.000 0.317 289 G C -0.846 173.568 174.900 -0.811 0.000 1.137 289 G CA -0.505 43.950 45.100 -1.076 0.000 0.870 289 G HN 0.540 nan 8.290 nan 0.000 0.496 290 K N 1.052 121.118 120.400 -0.557 0.000 2.535 290 K HA 0.394 4.712 4.320 -0.004 0.000 0.253 290 K C -1.413 174.970 176.600 -0.361 0.000 0.953 290 K CA -0.587 55.323 56.287 -0.627 0.000 0.863 290 K CB 2.184 34.227 32.500 -0.763 0.000 1.111 290 K HN 0.291 nan 8.250 nan 0.000 0.431 291 L N 1.730 122.781 121.223 -0.287 0.000 2.346 291 L HA 0.595 4.933 4.340 -0.004 0.000 0.274 291 L C -0.817 175.901 176.870 -0.254 0.000 1.007 291 L CA 0.012 54.750 54.840 -0.171 0.000 0.818 291 L CB 2.266 44.269 42.059 -0.094 0.000 1.284 291 L HN 0.571 nan 8.230 nan 0.000 0.424 292 T N 4.369 118.828 114.554 -0.159 0.000 2.956 292 T HA 0.569 4.916 4.350 -0.004 0.000 0.312 292 T C -0.860 173.815 174.700 -0.041 0.000 1.151 292 T CA -0.526 61.498 62.100 -0.127 0.000 1.024 292 T CB 0.720 69.515 68.868 -0.122 0.000 1.140 292 T HN 0.496 nan 8.240 nan 0.000 0.473 293 L N 5.834 127.057 121.223 0.000 0.000 2.421 293 L HA 0.798 5.135 4.340 -0.004 0.000 0.263 293 L C 0.398 177.291 176.870 0.037 0.000 1.122 293 L CA -0.698 54.172 54.840 0.049 0.000 0.804 293 L CB 0.743 42.861 42.059 0.099 0.000 1.150 293 L HN 0.951 nan 8.230 nan 0.000 0.457 294 I N 0.000 120.594 120.570 0.040 0.000 2.984 294 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 294 I CA 0.000 61.318 61.300 0.030 0.000 1.566 294 I CB 0.000 38.020 38.000 0.034 0.000 1.214 294 I HN 0.000 nan 8.210 nan 0.000 0.494