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 2h2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFXXXXXXX XXXXXNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELHGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.405 176.300 0.176 0.000 1.140 1 M CA 0.000 55.403 55.300 0.171 0.000 0.988 1 M CB 0.000 32.779 32.600 0.298 0.000 1.302 2 K N 1.290 121.815 120.400 0.208 0.000 2.349 2 K HA 0.294 4.609 4.320 -0.008 0.000 0.288 2 K C 0.056 176.829 176.600 0.287 0.000 1.058 2 K CA -0.067 56.332 56.287 0.187 0.000 0.953 2 K CB 0.681 33.266 32.500 0.141 0.000 0.997 2 K HN 0.558 nan 8.250 nan 0.000 0.477 3 M N 3.085 122.788 119.600 0.173 0.000 2.465 3 M HA -0.012 4.464 4.480 -0.008 0.000 0.249 3 M C 1.440 177.859 176.300 0.198 0.000 1.130 3 M CA 0.383 55.784 55.300 0.169 0.000 1.067 3 M CB -0.398 32.215 32.600 0.022 0.000 1.394 3 M HN 0.581 nan 8.290 nan 0.000 0.483 4 K N 1.727 122.212 120.400 0.142 0.000 2.015 4 K HA -0.191 4.125 4.320 -0.008 0.000 0.216 4 K C 1.635 178.306 176.600 0.117 0.000 1.052 4 K CA 1.843 58.190 56.287 0.100 0.000 0.937 4 K CB -0.237 32.308 32.500 0.075 0.000 0.719 4 K HN 0.464 nan 8.250 nan 0.000 0.446 5 E N -0.791 119.508 120.200 0.165 0.000 2.085 5 E HA -0.202 4.143 4.350 -0.008 0.000 0.194 5 E C 1.994 178.715 176.600 0.202 0.000 0.994 5 E CA 1.291 57.789 56.400 0.163 0.000 0.801 5 E CB -0.316 29.489 29.700 0.175 0.000 0.743 5 E HN 0.278 nan 8.360 nan 0.000 0.453 6 F N 1.643 121.707 119.950 0.191 0.000 2.102 6 F HA -0.154 4.341 4.527 -0.053 0.000 0.298 6 F C 1.953 177.806 175.800 0.089 0.000 1.105 6 F CA 1.252 59.361 58.000 0.182 0.000 1.239 6 F CB -0.256 38.868 39.000 0.206 0.000 0.991 6 F HN -0.102 nan 8.300 nan 0.000 0.474 7 L N 0.003 121.155 121.223 -0.118 0.000 2.079 7 L HA -0.240 4.096 4.340 -0.008 0.000 0.210 7 L C 2.209 178.959 176.870 -0.201 0.000 1.081 7 L CA 1.496 56.201 54.840 -0.225 0.000 0.752 7 L CB -0.867 41.162 42.059 -0.050 0.000 0.896 7 L HN 0.122 nan 8.230 nan 0.000 0.433 8 D N 0.090 120.428 120.400 -0.103 0.000 2.117 8 D HA -0.143 4.492 4.640 -0.008 0.000 0.197 8 D C 2.412 178.649 176.300 -0.104 0.000 0.987 8 D CA 1.138 55.093 54.000 -0.075 0.000 0.829 8 D CB -0.151 40.635 40.800 -0.024 0.000 0.961 8 D HN 0.270 nan 8.370 nan 0.000 0.460 9 L N 0.228 121.378 121.223 -0.123 0.000 2.017 9 L HA -0.175 4.161 4.340 -0.008 0.000 0.208 9 L C 2.496 179.259 176.870 -0.179 0.000 1.073 9 L CA 0.519 55.290 54.840 -0.115 0.000 0.745 9 L CB -0.388 41.631 42.059 -0.067 0.000 0.894 9 L HN 0.065 nan 8.230 nan 0.000 0.432 10 L N 0.157 121.172 121.223 -0.346 0.000 2.042 10 L HA -0.214 4.122 4.340 -0.008 0.000 0.210 10 L C 2.223 178.987 176.870 -0.177 0.000 1.076 10 L CA 1.830 56.475 54.840 -0.325 0.000 0.749 10 L CB -0.640 41.102 42.059 -0.529 0.000 0.893 10 L HN 0.288 nan 8.230 nan 0.000 0.432 11 N N -0.462 118.145 118.700 -0.155 0.000 2.416 11 N HA -0.093 4.642 4.740 -0.008 0.000 0.177 11 N C 1.398 176.867 175.510 -0.068 0.000 1.036 11 N CA 0.991 53.984 53.050 -0.095 0.000 0.901 11 N CB 0.010 38.449 38.487 -0.081 0.000 0.976 11 N HN 0.579 nan 8.380 nan 0.000 0.444 12 E N 0.159 120.317 120.200 -0.069 0.000 2.474 12 E HA 0.058 4.403 4.350 -0.008 0.000 0.194 12 E C 0.164 176.739 176.600 -0.041 0.000 1.041 12 E CA -0.130 56.243 56.400 -0.046 0.000 0.874 12 E CB 0.370 30.047 29.700 -0.038 0.000 0.914 12 E HN -0.013 nan 8.360 nan 0.000 0.498 13 S N 0.954 116.624 115.700 -0.050 0.000 2.528 13 S HA 0.065 4.530 4.470 -0.008 0.000 0.277 13 S C 1.195 175.776 174.600 -0.031 0.000 1.297 13 S CA -0.539 57.638 58.200 -0.038 0.000 1.052 13 S CB 0.730 63.904 63.200 -0.043 0.000 0.917 13 S HN 0.278 nan 8.310 nan 0.000 0.492 14 R N 4.122 124.608 120.500 -0.023 0.000 2.119 14 R HA 0.322 4.658 4.340 -0.008 0.000 0.222 14 R C 0.366 176.655 176.300 -0.019 0.000 1.088 14 R CA 0.434 56.522 56.100 -0.020 0.000 0.984 14 R CB -0.085 30.205 30.300 -0.016 0.000 0.884 14 R HN 0.508 nan 8.270 nan 0.000 0.447 15 L N 1.445 122.657 121.223 -0.019 0.000 2.528 15 L HA 0.406 4.742 4.340 -0.008 0.000 0.267 15 L C -1.688 175.171 176.870 -0.017 0.000 0.961 15 L CA -0.413 54.417 54.840 -0.018 0.000 0.866 15 L CB 2.650 44.699 42.059 -0.017 0.000 1.248 15 L HN 0.063 nan 8.230 nan 0.000 0.404 16 T N 3.947 118.492 114.554 -0.016 0.000 2.829 16 T HA 0.645 4.990 4.350 -0.008 0.000 0.280 16 T C -0.584 174.110 174.700 -0.010 0.000 0.999 16 T CA -0.456 61.639 62.100 -0.009 0.000 0.983 16 T CB 1.873 70.738 68.868 -0.005 0.000 0.968 16 T HN 0.440 nan 8.240 nan 0.000 0.446 17 V N 0.214 120.122 119.914 -0.011 0.000 3.001 17 V HA 0.962 5.077 4.120 -0.008 0.000 0.314 17 V C -0.345 175.737 176.094 -0.021 0.000 1.099 17 V CA -0.723 61.563 62.300 -0.025 0.000 0.989 17 V CB 1.995 33.795 31.823 -0.038 0.000 1.040 17 V HN 0.824 nan 8.190 nan 0.000 0.434 18 T N 2.851 117.381 114.554 -0.040 0.000 2.876 18 T HA 0.711 5.056 4.350 -0.008 0.000 0.289 18 T C -1.506 173.147 174.700 -0.078 0.000 1.014 18 T CA -0.452 61.622 62.100 -0.043 0.000 0.986 18 T CB 1.351 70.201 68.868 -0.031 0.000 1.021 18 T HN 1.114 nan 8.240 nan 0.000 0.458 19 L N 5.079 126.259 121.223 -0.072 0.000 2.349 19 L HA 0.771 5.106 4.340 -0.008 0.000 0.278 19 L C -0.053 176.781 176.870 -0.059 0.000 0.996 19 L CA -0.078 54.711 54.840 -0.084 0.000 0.825 19 L CB 1.673 43.676 42.059 -0.094 0.000 1.243 19 L HN 0.846 nan 8.230 nan 0.000 0.412 20 T N 1.503 116.034 114.554 -0.037 0.000 2.885 20 T HA 0.951 5.297 4.350 -0.008 0.000 0.285 20 T C 0.022 174.746 174.700 0.039 0.000 1.019 20 T CA -0.191 61.929 62.100 0.033 0.000 1.010 20 T CB 1.731 70.708 68.868 0.182 0.000 1.022 20 T HN 0.824 nan 8.240 nan 0.000 0.466 21 G N -0.175 108.647 108.800 0.037 0.000 3.211 21 G HA2 0.620 4.576 3.960 -0.008 0.000 0.262 21 G HA3 0.620 4.576 3.960 -0.008 0.000 0.262 21 G C 1.011 175.940 174.900 0.047 0.000 1.352 21 G CA -0.462 44.662 45.100 0.040 0.000 1.004 21 G HN 1.014 nan 8.290 nan 0.000 0.559 22 A N -0.820 122.030 122.820 0.050 0.000 2.032 22 A HA 0.029 4.345 4.320 -0.008 0.000 0.221 22 A C 2.497 180.093 177.584 0.019 0.000 1.165 22 A CA 2.583 54.647 52.037 0.045 0.000 0.645 22 A CB -1.044 17.986 19.000 0.051 0.000 0.807 22 A HN 1.351 nan 8.150 nan 0.000 0.453 23 G N -0.557 108.246 108.800 0.005 0.000 2.479 23 G HA2 -0.170 3.786 3.960 -0.008 0.000 0.220 23 G HA3 -0.170 3.786 3.960 -0.008 0.000 0.220 23 G C 1.426 176.304 174.900 -0.036 0.000 1.115 23 G CA 1.018 46.108 45.100 -0.016 0.000 0.757 23 G HN 0.591 nan 8.290 nan 0.000 0.560 24 I N -0.432 120.112 120.570 -0.044 0.000 3.226 24 I HA 0.091 4.257 4.170 -0.008 0.000 0.277 24 I C 2.066 178.115 176.117 -0.114 0.000 1.243 24 I CA 0.492 61.714 61.300 -0.130 0.000 1.459 24 I CB 0.390 38.291 38.000 -0.166 0.000 1.093 24 I HN 0.062 nan 8.210 nan 0.000 0.453 25 S N -0.435 115.276 115.700 0.018 0.000 2.497 25 S HA -0.046 4.419 4.470 -0.008 0.000 0.218 25 S C 1.824 176.454 174.600 0.050 0.000 1.023 25 S CA 0.972 59.231 58.200 0.099 0.000 0.913 25 S CB 0.075 63.334 63.200 0.097 0.000 0.800 25 S HN 0.607 nan 8.310 nan 0.000 0.505 26 T N 1.306 115.866 114.554 0.011 0.000 2.803 26 T HA -0.037 4.308 4.350 -0.008 0.000 0.269 26 T C -0.968 173.730 174.700 -0.003 0.000 1.052 26 T CA 1.106 63.200 62.100 -0.010 0.000 1.136 26 T CB -1.832 67.021 68.868 -0.025 0.000 0.864 26 T HN 0.267 nan 8.240 nan 0.000 0.467 27 P HA 0.121 nan 4.420 nan 0.000 0.223 27 P C 1.274 178.587 177.300 0.023 0.000 1.151 27 P CA 0.713 63.816 63.100 0.006 0.000 0.787 27 P CB -0.102 31.595 31.700 -0.004 0.000 0.788 28 S N -1.592 114.136 115.700 0.045 0.000 2.631 28 S HA 0.302 4.768 4.470 -0.008 0.000 0.217 28 S C 1.520 176.133 174.600 0.022 0.000 0.958 28 S CA 0.628 58.856 58.200 0.048 0.000 0.920 28 S CB -0.599 62.649 63.200 0.080 0.000 0.776 28 S HN 0.317 nan 8.310 nan 0.000 0.517 29 G N 1.454 110.260 108.800 0.010 0.000 2.175 29 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.244 29 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.244 29 G C -0.002 174.891 174.900 -0.012 0.000 0.982 29 G CA -0.522 44.576 45.100 -0.003 0.000 0.641 29 G HN 0.428 nan 8.290 nan 0.000 0.527 30 I N 3.017 123.584 120.570 -0.005 0.000 2.396 30 I HA 0.235 4.401 4.170 -0.008 0.000 0.289 30 I C -1.421 174.645 176.117 -0.085 0.000 1.056 30 I CA -2.360 58.935 61.300 -0.009 0.000 1.365 30 I CB 0.377 38.395 38.000 0.030 0.000 1.407 30 I HN 0.016 nan 8.210 nan 0.000 0.509 31 P HA 0.056 nan 4.420 nan 0.000 0.271 31 P C -0.583 176.345 177.300 -0.619 0.000 1.216 31 P CA -0.244 62.619 63.100 -0.395 0.000 0.771 31 P CB 1.102 32.509 31.700 -0.488 0.000 0.864 32 D N 2.947 123.111 120.400 -0.394 0.000 2.295 32 D HA 0.259 4.895 4.640 -0.008 0.000 0.248 32 D C -0.433 175.697 176.300 -0.282 0.000 1.154 32 D CA -0.280 53.574 54.000 -0.243 0.000 0.857 32 D CB -0.093 40.656 40.800 -0.085 0.000 1.117 32 D HN 0.074 nan 8.370 nan 0.000 0.468 47 V N -0.401 118.990 119.914 -0.872 0.000 2.546 47 V HA -0.095 4.020 4.120 -0.008 0.000 0.254 47 V C 1.065 177.020 176.094 -0.233 0.000 1.076 47 V CA 1.514 63.363 62.300 -0.752 0.000 1.087 47 V CB -0.773 30.280 31.823 -1.283 0.000 0.674 47 V HN 0.563 nan 8.190 nan 0.000 0.470 48 F N 0.416 120.383 119.950 0.030 0.000 2.660 48 F HA 0.409 4.932 4.527 -0.006 0.000 0.302 48 F C 0.517 176.606 175.800 0.482 0.000 1.103 48 F CA -1.048 57.104 58.000 0.253 0.000 1.340 48 F CB -0.205 38.887 39.000 0.154 0.000 1.048 48 F HN 0.178 nan 8.300 nan 0.000 0.551 49 D N 0.232 120.918 120.400 0.476 0.000 2.225 49 D HA 0.093 4.728 4.640 -0.008 0.000 0.248 49 D C 1.515 177.984 176.300 0.282 0.000 1.096 49 D CA -0.129 54.103 54.000 0.387 0.000 0.863 49 D CB 1.615 42.555 40.800 0.234 0.000 1.156 49 D HN -0.015 nan 8.370 nan 0.000 0.450 50 I N 2.594 123.259 120.570 0.159 0.000 2.208 50 I HA -0.265 3.900 4.170 -0.008 0.000 0.245 50 I C 1.744 177.796 176.117 -0.107 0.000 1.097 50 I CA 1.642 62.832 61.300 -0.184 0.000 1.363 50 I CB -0.143 37.836 38.000 -0.034 0.000 1.051 50 I HN 0.412 nan 8.210 nan 0.000 0.413 51 D N -0.463 119.985 120.400 0.080 0.000 2.178 51 D HA -0.299 4.336 4.640 -0.008 0.000 0.201 51 D C 2.202 178.537 176.300 0.059 0.000 0.980 51 D CA 1.294 55.355 54.000 0.102 0.000 0.842 51 D CB -1.123 39.742 40.800 0.108 0.000 0.948 51 D HN 0.442 nan 8.370 nan 0.000 0.472 52 F N 0.739 120.680 119.950 -0.015 0.000 2.146 52 F HA -0.070 4.453 4.527 -0.007 0.000 0.298 52 F C 2.124 177.882 175.800 -0.069 0.000 1.096 52 F CA 0.874 58.886 58.000 0.020 0.000 1.275 52 F CB -0.442 38.608 39.000 0.083 0.000 1.008 52 F HN -0.107 nan 8.300 nan 0.000 0.480 53 F N 0.054 119.838 119.950 -0.277 0.000 2.069 53 F HA -0.271 4.252 4.527 -0.007 0.000 0.298 53 F C 1.948 177.424 175.800 -0.539 0.000 1.113 53 F CA 1.881 59.515 58.000 -0.609 0.000 1.214 53 F CB -1.084 37.095 39.000 -1.368 0.000 0.978 53 F HN 0.010 nan 8.300 nan 0.000 0.474 54 Y N -0.026 119.992 120.300 -0.469 0.000 2.373 54 Y HA -0.094 4.451 4.550 -0.007 0.000 0.293 54 Y C 2.771 178.384 175.900 -0.479 0.000 1.129 54 Y CA 1.244 59.063 58.100 -0.468 0.000 1.226 54 Y CB -1.167 37.153 38.460 -0.232 0.000 1.000 54 Y HN 0.047 nan 8.280 nan 0.000 0.549 55 S N -1.649 113.813 115.700 -0.396 0.000 2.395 55 S HA -0.043 4.422 4.470 -0.008 0.000 0.225 55 S C 0.277 174.286 174.600 -0.986 0.000 1.027 55 S CA 0.808 58.608 58.200 -0.666 0.000 0.965 55 S CB -0.087 62.650 63.200 -0.771 0.000 0.812 55 S HN 0.444 nan 8.310 nan 0.000 0.482 56 H N 0.121 118.875 119.070 -0.526 0.000 2.439 56 H HA 0.243 4.794 4.556 -0.008 0.000 0.228 56 H C -2.225 172.827 175.328 -0.459 0.000 1.423 56 H CA -1.636 54.105 56.048 -0.511 0.000 1.386 56 H CB 0.471 29.800 29.762 -0.722 0.000 1.641 56 H HN 0.249 nan 8.280 nan 0.000 0.508 57 P HA -0.160 nan 4.420 nan 0.000 0.218 57 P C 0.834 178.203 177.300 0.114 0.000 1.149 57 P CA 1.140 64.053 63.100 -0.311 0.000 0.817 57 P CB 0.698 32.174 31.700 -0.372 0.000 0.785 58 E N 0.242 120.498 120.200 0.093 0.000 2.077 58 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 58 E C 2.181 178.890 176.600 0.181 0.000 0.989 58 E CA 1.012 57.509 56.400 0.163 0.000 0.800 58 E CB -0.801 28.949 29.700 0.083 0.000 0.746 58 E HN 0.248 nan 8.360 nan 0.000 0.452 59 E N 0.079 120.355 120.200 0.127 0.000 2.051 59 E HA -0.155 4.191 4.350 -0.008 0.000 0.192 59 E C 1.899 178.657 176.600 0.263 0.000 0.991 59 E CA 0.687 57.188 56.400 0.168 0.000 0.799 59 E CB -0.393 29.395 29.700 0.145 0.000 0.748 59 E HN 0.307 nan 8.360 nan 0.000 0.449 60 F N 0.569 120.622 119.950 0.172 0.000 2.095 60 F HA -0.280 4.242 4.527 -0.008 0.000 0.298 60 F C 2.063 177.938 175.800 0.126 0.000 1.104 60 F CA 1.485 59.611 58.000 0.210 0.000 1.232 60 F CB -0.480 38.623 39.000 0.171 0.000 0.987 60 F HN 0.015 nan 8.300 nan 0.000 0.475 61 Y N 0.326 120.723 120.300 0.162 0.000 2.373 61 Y HA -0.035 4.510 4.550 -0.008 0.000 0.293 61 Y C 2.583 178.449 175.900 -0.057 0.000 1.129 61 Y CA 1.172 59.286 58.100 0.024 0.000 1.226 61 Y CB -0.589 38.001 38.460 0.216 0.000 1.000 61 Y HN 0.002 nan 8.280 nan 0.000 0.549 62 R N -1.076 119.509 120.500 0.142 0.000 2.092 62 R HA -0.165 4.171 4.340 -0.008 0.000 0.231 62 R C 2.128 178.432 176.300 0.006 0.000 1.119 62 R CA 1.575 57.729 56.100 0.090 0.000 0.970 62 R CB -0.655 29.709 30.300 0.107 0.000 0.864 62 R HN 0.387 nan 8.270 nan 0.000 0.440 63 F N 1.368 121.213 119.950 -0.175 0.000 2.146 63 F HA -0.071 4.451 4.527 -0.008 0.000 0.298 63 F C 2.113 177.683 175.800 -0.383 0.000 1.096 63 F CA 1.138 58.986 58.000 -0.255 0.000 1.275 63 F CB -0.418 38.388 39.000 -0.322 0.000 1.008 63 F HN -0.062 nan 8.300 nan 0.000 0.480 64 A N 1.145 123.411 122.820 -0.924 0.000 1.978 64 A HA -0.203 4.113 4.320 -0.008 0.000 0.220 64 A C 2.199 179.178 177.584 -1.008 0.000 1.170 64 A CA 1.677 52.982 52.037 -1.219 0.000 0.636 64 A CB -0.653 17.628 19.000 -1.198 0.000 0.810 64 A HN 0.374 nan 8.150 nan 0.000 0.448 65 K N -0.009 120.117 120.400 -0.456 0.000 2.152 65 K HA -0.164 4.151 4.320 -0.008 0.000 0.206 65 K C 1.250 177.792 176.600 -0.097 0.000 1.048 65 K CA 1.790 58.049 56.287 -0.047 0.000 0.933 65 K CB -0.250 32.283 32.500 0.055 0.000 0.721 65 K HN 0.785 nan 8.250 nan 0.000 0.447 66 E N -1.470 118.581 120.200 -0.247 0.000 2.485 66 E HA 0.098 4.444 4.350 -0.008 0.000 0.213 66 E C 1.486 177.950 176.600 -0.228 0.000 0.923 66 E CA 0.290 56.592 56.400 -0.164 0.000 1.054 66 E CB 0.820 30.472 29.700 -0.080 0.000 1.077 66 E HN 0.307 nan 8.360 nan 0.000 0.509 67 G N 0.043 108.512 108.800 -0.552 0.000 3.079 67 G HA2 0.206 4.161 3.960 -0.008 0.000 0.233 67 G HA3 0.206 4.161 3.960 -0.008 0.000 0.233 67 G C 1.183 175.910 174.900 -0.289 0.000 1.062 67 G CA -0.062 44.795 45.100 -0.405 0.000 0.809 67 G HN 0.015 nan 8.290 nan 0.000 0.535 68 I N -0.993 119.277 120.570 -0.500 0.000 3.650 68 I HA 0.234 4.400 4.170 -0.008 0.000 0.261 68 I C 1.766 177.842 176.117 -0.068 0.000 1.154 68 I CA -0.056 61.072 61.300 -0.287 0.000 1.418 68 I CB 0.030 37.738 38.000 -0.487 0.000 1.539 68 I HN -0.093 nan 8.210 nan 0.000 0.449 69 F N 1.874 121.808 119.950 -0.027 0.000 2.161 69 F HA -0.057 4.465 4.527 -0.008 0.000 0.300 69 F C -0.455 175.353 175.800 0.012 0.000 1.089 69 F CA 0.953 58.963 58.000 0.015 0.000 1.282 69 F CB -2.562 36.436 39.000 -0.002 0.000 1.010 69 F HN 0.073 nan 8.300 nan 0.000 0.485 70 P HA -0.153 nan 4.420 nan 0.000 0.222 70 P C 1.785 179.135 177.300 0.083 0.000 1.147 70 P CA 1.334 64.491 63.100 0.095 0.000 0.790 70 P CB -0.259 31.470 31.700 0.048 0.000 0.780 71 M N -1.620 118.038 119.600 0.097 0.000 2.346 71 M HA -0.131 4.344 4.480 -0.008 0.000 0.263 71 M C 1.712 178.058 176.300 0.077 0.000 1.064 71 M CA 1.416 56.769 55.300 0.088 0.000 1.083 71 M CB -0.702 31.966 32.600 0.113 0.000 1.399 71 M HN -0.007 nan 8.290 nan 0.000 0.435 72 L N -0.462 120.821 121.223 0.100 0.000 2.083 72 L HA -0.234 4.102 4.340 -0.008 0.000 0.209 72 L C 2.201 179.098 176.870 0.045 0.000 1.083 72 L CA 1.341 56.228 54.840 0.079 0.000 0.752 72 L CB -0.643 41.472 42.059 0.093 0.000 0.899 72 L HN 0.387 nan 8.230 nan 0.000 0.433 73 Q N 0.169 119.995 119.800 0.043 0.000 2.435 73 Q HA 0.113 4.449 4.340 -0.008 0.000 0.207 73 Q C 0.902 176.911 176.000 0.014 0.000 0.956 73 Q CA 0.158 55.977 55.803 0.025 0.000 0.917 73 Q CB -0.050 28.704 28.738 0.027 0.000 0.997 73 Q HN 0.467 nan 8.270 nan 0.000 0.497 74 A N 1.850 124.678 122.820 0.013 0.000 2.511 74 A HA 0.086 4.402 4.320 -0.008 0.000 0.242 74 A C -0.194 177.376 177.584 -0.024 0.000 1.069 74 A CA 0.236 52.272 52.037 -0.002 0.000 0.763 74 A CB 0.263 19.260 19.000 -0.004 0.000 1.001 74 A HN 0.096 nan 8.150 nan 0.000 0.498 75 K N 3.378 123.766 120.400 -0.020 0.000 2.164 75 K HA 0.456 4.772 4.320 -0.008 0.000 0.258 75 K C -2.672 173.902 176.600 -0.043 0.000 0.951 75 K CA -1.901 54.369 56.287 -0.029 0.000 0.844 75 K CB 1.527 34.024 32.500 -0.005 0.000 1.099 75 K HN 0.532 nan 8.250 nan 0.000 0.435 76 P HA -0.056 nan 4.420 nan 0.000 0.269 76 P C -1.205 176.167 177.300 0.120 0.000 1.209 76 P CA -0.129 62.917 63.100 -0.090 0.000 0.776 76 P CB 0.488 32.119 31.700 -0.115 0.000 0.876 77 N N 1.670 120.583 118.700 0.357 0.000 2.671 77 N HA 0.173 4.908 4.740 -0.008 0.000 0.303 77 N C 0.948 176.526 175.510 0.113 0.000 1.277 77 N CA -0.859 52.294 53.050 0.171 0.000 0.933 77 N CB -0.458 38.096 38.487 0.112 0.000 1.190 77 N HN 0.120 nan 8.380 nan 0.000 0.600 78 L N -0.674 120.577 121.223 0.046 0.000 2.081 78 L HA -0.060 4.275 4.340 -0.008 0.000 0.212 78 L C 2.083 178.961 176.870 0.013 0.000 1.080 78 L CA 2.234 57.088 54.840 0.024 0.000 0.754 78 L CB -1.158 40.902 42.059 0.002 0.000 0.893 78 L HN 0.800 nan 8.230 nan 0.000 0.433 79 A N -1.727 121.073 122.820 -0.034 0.000 1.929 79 A HA -0.207 4.108 4.320 -0.008 0.000 0.216 79 A C 2.047 179.605 177.584 -0.043 0.000 1.176 79 A CA 1.617 53.617 52.037 -0.062 0.000 0.628 79 A CB -0.898 18.021 19.000 -0.135 0.000 0.816 79 A HN 0.652 nan 8.150 nan 0.000 0.444 80 H N -0.899 118.195 119.070 0.040 0.000 2.321 80 H HA -0.076 4.476 4.556 -0.006 0.000 0.300 80 H C 2.078 177.453 175.328 0.079 0.000 1.087 80 H CA 1.643 57.727 56.048 0.060 0.000 1.319 80 H CB -0.109 29.636 29.762 -0.028 0.000 1.379 80 H HN 0.246 nan 8.280 nan 0.000 0.501 81 V N 0.792 120.808 119.914 0.171 0.000 2.343 81 V HA -0.230 3.885 4.120 -0.008 0.000 0.247 81 V C 2.393 178.536 176.094 0.081 0.000 1.051 81 V CA 1.525 63.888 62.300 0.106 0.000 1.036 81 V CB -0.603 31.263 31.823 0.072 0.000 0.654 81 V HN 0.284 nan 8.190 nan 0.000 0.451 82 L N -0.071 121.193 121.223 0.068 0.000 2.012 82 L HA -0.171 4.165 4.340 -0.008 0.000 0.210 82 L C 2.203 179.117 176.870 0.073 0.000 1.073 82 L CA 1.937 56.810 54.840 0.055 0.000 0.748 82 L CB -0.619 41.464 42.059 0.041 0.000 0.891 82 L HN 0.218 nan 8.230 nan 0.000 0.431 83 L N -0.594 120.688 121.223 0.097 0.000 2.083 83 L HA -0.187 4.148 4.340 -0.008 0.000 0.209 83 L C 2.662 179.579 176.870 0.077 0.000 1.083 83 L CA 1.167 56.064 54.840 0.095 0.000 0.752 83 L CB -0.990 41.143 42.059 0.122 0.000 0.899 83 L HN 0.424 nan 8.230 nan 0.000 0.433 84 A N 0.023 122.897 122.820 0.090 0.000 1.930 84 A HA -0.178 4.138 4.320 -0.008 0.000 0.217 84 A C 2.334 179.945 177.584 0.046 0.000 1.175 84 A CA 1.385 53.462 52.037 0.067 0.000 0.627 84 A CB -0.245 18.800 19.000 0.074 0.000 0.815 84 A HN 0.297 nan 8.150 nan 0.000 0.443 85 K N -0.314 120.113 120.400 0.045 0.000 2.057 85 K HA 0.010 4.325 4.320 -0.008 0.000 0.206 85 K C 1.823 178.438 176.600 0.026 0.000 1.050 85 K CA 1.254 57.559 56.287 0.031 0.000 0.935 85 K CB -0.348 32.168 32.500 0.028 0.000 0.715 85 K HN 0.452 nan 8.250 nan 0.000 0.439 86 L N 0.902 122.145 121.223 0.034 0.000 2.046 86 L HA -0.187 4.149 4.340 -0.008 0.000 0.208 86 L C 2.638 179.519 176.870 0.018 0.000 1.077 86 L CA 1.257 56.114 54.840 0.029 0.000 0.747 86 L CB -0.434 41.653 42.059 0.047 0.000 0.896 86 L HN 0.317 nan 8.230 nan 0.000 0.432 87 E N 0.715 120.927 120.200 0.021 0.000 2.058 87 E HA -0.315 4.030 4.350 -0.008 0.000 0.194 87 E C 2.089 178.693 176.600 0.008 0.000 0.997 87 E CA 1.670 58.077 56.400 0.011 0.000 0.801 87 E CB -0.033 29.674 29.700 0.012 0.000 0.746 87 E HN 0.471 nan 8.360 nan 0.000 0.450 88 E N 0.409 120.616 120.200 0.012 0.000 2.118 88 E HA -0.213 4.133 4.350 -0.008 0.000 0.195 88 E C 1.559 178.162 176.600 0.004 0.000 0.992 88 E CA 1.232 57.637 56.400 0.008 0.000 0.804 88 E CB 0.078 29.785 29.700 0.011 0.000 0.741 88 E HN 0.160 nan 8.360 nan 0.000 0.458 89 K N -0.950 119.452 120.400 0.004 0.000 2.487 89 K HA 0.075 4.391 4.320 -0.008 0.000 0.192 89 K C 0.918 177.515 176.600 -0.005 0.000 1.027 89 K CA 0.442 56.728 56.287 -0.001 0.000 1.054 89 K CB 0.463 32.962 32.500 -0.002 0.000 0.824 89 K HN 0.314 nan 8.250 nan 0.000 0.510 90 G N 1.368 110.165 108.800 -0.004 0.000 2.143 90 G HA2 -0.260 3.696 3.960 -0.008 0.000 0.248 90 G HA3 -0.260 3.696 3.960 -0.008 0.000 0.248 90 G C 0.547 175.440 174.900 -0.011 0.000 0.991 90 G CA 0.020 45.115 45.100 -0.007 0.000 0.689 90 G HN 0.285 nan 8.290 nan 0.000 0.522 91 L N -1.342 119.876 121.223 -0.009 0.000 2.529 91 L HA 0.449 4.785 4.340 -0.008 0.000 0.223 91 L C 0.632 177.498 176.870 -0.007 0.000 1.113 91 L CA 0.279 55.110 54.840 -0.015 0.000 0.861 91 L CB 0.242 42.291 42.059 -0.017 0.000 1.012 91 L HN 0.226 nan 8.230 nan 0.000 0.461 92 I N -0.993 119.577 120.570 0.000 0.000 2.533 92 I HA 0.119 4.284 4.170 -0.008 0.000 0.290 92 I C 0.723 176.835 176.117 -0.008 0.000 1.056 92 I CA -0.148 61.153 61.300 0.002 0.000 1.057 92 I CB 2.191 40.199 38.000 0.013 0.000 1.240 92 I HN -0.203 nan 8.210 nan 0.000 0.423 93 E N 4.904 125.096 120.200 -0.014 0.000 2.140 93 E HA 0.477 4.822 4.350 -0.008 0.000 0.191 93 E C -0.143 176.441 176.600 -0.025 0.000 0.973 93 E CA 0.943 57.332 56.400 -0.018 0.000 0.829 93 E CB 0.482 30.170 29.700 -0.020 0.000 0.781 93 E HN 0.626 nan 8.360 nan 0.000 0.466 94 A N -0.923 121.877 122.820 -0.034 0.000 2.597 94 A HA 0.571 4.887 4.320 -0.008 0.000 0.292 94 A C -1.653 175.885 177.584 -0.078 0.000 1.057 94 A CA -0.567 51.439 52.037 -0.051 0.000 0.674 94 A CB 1.433 20.403 19.000 -0.049 0.000 1.278 94 A HN -0.045 nan 8.150 nan 0.000 0.416 95 V N 1.699 121.544 119.914 -0.115 0.000 2.417 95 V HA 0.483 4.599 4.120 -0.008 0.000 0.291 95 V C -0.480 175.505 176.094 -0.181 0.000 1.024 95 V CA -0.159 62.023 62.300 -0.196 0.000 0.861 95 V CB 1.225 32.832 31.823 -0.360 0.000 0.985 95 V HN 0.631 nan 8.190 nan 0.000 0.436 96 I N 4.069 124.542 120.570 -0.163 0.000 2.362 96 I HA 0.497 4.662 4.170 -0.008 0.000 0.289 96 I C 0.097 176.126 176.117 -0.147 0.000 0.994 96 I CA -0.010 61.208 61.300 -0.138 0.000 1.158 96 I CB 1.937 39.866 38.000 -0.118 0.000 1.315 96 I HN 0.585 nan 8.210 nan 0.000 0.451 97 T N 4.081 118.556 114.554 -0.132 0.000 2.893 97 T HA 0.307 4.653 4.350 -0.008 0.000 0.291 97 T C 0.317 174.917 174.700 -0.166 0.000 1.028 97 T CA -0.379 61.673 62.100 -0.081 0.000 0.995 97 T CB 1.739 70.647 68.868 0.066 0.000 1.051 97 T HN 0.664 nan 8.240 nan 0.000 0.470 98 Q N 1.574 121.285 119.800 -0.149 0.000 2.408 98 Q HA 0.181 4.516 4.340 -0.008 0.000 0.205 98 Q C 0.068 176.068 176.000 -0.000 0.000 0.919 98 Q CA -0.037 55.615 55.803 -0.252 0.000 0.932 98 Q CB 0.281 28.990 28.738 -0.050 0.000 1.058 98 Q HN 0.477 nan 8.270 nan 0.000 0.517 99 N N 1.451 120.169 118.700 0.030 0.000 2.530 99 N HA 0.099 4.835 4.740 -0.008 0.000 0.277 99 N C 0.679 176.213 175.510 0.040 0.000 1.168 99 N CA 0.117 53.203 53.050 0.059 0.000 0.979 99 N CB 0.977 39.515 38.487 0.085 0.000 1.141 99 N HN 0.225 nan 8.380 nan 0.000 0.459 100 I N -2.219 118.368 120.570 0.029 0.000 3.976 100 I HA 0.201 4.367 4.170 -0.008 0.000 0.337 100 I C 0.329 176.467 176.117 0.037 0.000 1.359 100 I CA -0.208 61.102 61.300 0.017 0.000 1.098 100 I CB -0.004 37.985 38.000 -0.019 0.000 1.027 100 I HN 0.197 nan 8.210 nan 0.000 0.394 101 D N 0.764 121.187 120.400 0.038 0.000 2.363 101 D HA -0.108 4.528 4.640 -0.008 0.000 0.220 101 D C 1.126 177.423 176.300 -0.005 0.000 0.994 101 D CA -0.027 53.989 54.000 0.028 0.000 0.890 101 D CB -0.083 40.726 40.800 0.015 0.000 0.906 101 D HN 0.162 nan 8.370 nan 0.000 0.530 102 R N -0.805 119.695 120.500 -0.001 0.000 3.953 102 R HA -0.182 4.153 4.340 -0.008 0.000 0.340 102 R C 0.993 177.246 176.300 -0.078 0.000 1.195 102 R CA 0.642 56.738 56.100 -0.006 0.000 0.929 102 R CB -2.226 28.084 30.300 0.016 0.000 1.402 102 R HN 0.394 nan 8.270 nan 0.000 0.540 103 L N -0.560 120.541 121.223 -0.204 0.000 2.201 103 L HA -0.140 4.195 4.340 -0.008 0.000 0.212 103 L C 2.383 179.003 176.870 -0.417 0.000 1.105 103 L CA 1.215 55.786 54.840 -0.449 0.000 0.775 103 L CB -0.432 41.098 42.059 -0.883 0.000 0.913 103 L HN 0.286 nan 8.230 nan 0.000 0.440 104 H N -0.008 119.000 119.070 -0.104 0.000 2.353 104 H HA -0.154 4.395 4.556 -0.011 0.000 0.300 104 H C 2.295 177.618 175.328 -0.008 0.000 1.090 104 H CA 1.465 57.521 56.048 0.012 0.000 1.327 104 H CB -0.008 29.789 29.762 0.058 0.000 1.383 104 H HN 0.384 nan 8.280 nan 0.000 0.508 105 Q N 0.445 120.301 119.800 0.094 0.000 2.119 105 Q HA -0.022 4.313 4.340 -0.008 0.000 0.201 105 Q C 2.357 178.368 176.000 0.019 0.000 0.972 105 Q CA 0.795 56.629 55.803 0.052 0.000 0.847 105 Q CB -0.009 28.753 28.738 0.039 0.000 0.903 105 Q HN 0.315 nan 8.270 nan 0.000 0.433 106 R N -0.127 120.361 120.500 -0.020 0.000 2.189 106 R HA 0.040 4.376 4.340 -0.008 0.000 0.223 106 R C 1.723 178.011 176.300 -0.021 0.000 1.092 106 R CA 0.981 57.063 56.100 -0.031 0.000 0.989 106 R CB -0.126 30.134 30.300 -0.066 0.000 0.876 106 R HN 0.176 nan 8.270 nan 0.000 0.457 107 A N -0.147 122.667 122.820 -0.010 0.000 2.218 107 A HA 0.241 4.557 4.320 -0.008 0.000 0.209 107 A C 1.418 179.033 177.584 0.052 0.000 1.168 107 A CA 0.812 52.869 52.037 0.034 0.000 0.804 107 A CB 0.172 19.229 19.000 0.095 0.000 0.834 107 A HN 0.417 nan 8.150 nan 0.000 0.482 108 G N -1.371 107.455 108.800 0.045 0.000 2.184 108 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.206 108 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.206 108 G C 0.269 175.197 174.900 0.047 0.000 0.995 108 G CA 0.144 45.268 45.100 0.041 0.000 0.651 108 G HN 0.545 nan 8.290 nan 0.000 0.511 109 S N 0.458 116.198 115.700 0.067 0.000 2.531 109 S HA 0.370 4.835 4.470 -0.008 0.000 0.279 109 S C 1.383 176.004 174.600 0.035 0.000 1.305 109 S CA 0.313 58.547 58.200 0.057 0.000 1.058 109 S CB 1.478 64.725 63.200 0.079 0.000 0.899 109 S HN 0.480 nan 8.310 nan 0.000 0.493 110 K N 1.647 122.058 120.400 0.019 0.000 2.168 110 K HA 0.117 4.432 4.320 -0.008 0.000 0.201 110 K C 0.445 177.046 176.600 0.001 0.000 1.049 110 K CA 0.492 56.785 56.287 0.010 0.000 0.974 110 K CB 0.114 32.618 32.500 0.007 0.000 0.792 110 K HN 0.140 nan 8.250 nan 0.000 0.463 111 K N 2.383 122.778 120.400 -0.009 0.000 2.244 111 K HA 0.231 4.546 4.320 -0.008 0.000 0.263 111 K C -1.425 175.152 176.600 -0.039 0.000 1.103 111 K CA -0.258 56.016 56.287 -0.021 0.000 0.966 111 K CB 0.717 33.202 32.500 -0.025 0.000 1.429 111 K HN -0.157 nan 8.250 nan 0.000 0.434 112 V N 5.996 125.890 119.914 -0.033 0.000 2.483 112 V HA 0.467 4.583 4.120 -0.008 0.000 0.297 112 V C 0.120 176.187 176.094 -0.046 0.000 1.027 112 V CA -0.835 61.434 62.300 -0.051 0.000 0.855 112 V CB 1.844 33.661 31.823 -0.010 0.000 0.995 112 V HN 0.464 nan 8.190 nan 0.000 0.424 113 I N 4.080 124.609 120.570 -0.069 0.000 2.328 113 I HA 0.361 4.527 4.170 -0.008 0.000 0.287 113 I C 0.233 176.305 176.117 -0.075 0.000 1.012 113 I CA -0.283 60.979 61.300 -0.064 0.000 1.195 113 I CB 1.289 39.246 38.000 -0.071 0.000 1.350 113 I HN 0.644 nan 8.210 nan 0.000 0.464 114 E N 6.906 127.072 120.200 -0.058 0.000 1.963 114 E HA 0.181 4.526 4.350 -0.008 0.000 0.274 114 E C 0.769 177.308 176.600 -0.102 0.000 1.061 114 E CA -0.227 56.132 56.400 -0.068 0.000 0.847 114 E CB 1.086 30.770 29.700 -0.027 0.000 1.083 114 E HN 0.646 nan 8.360 nan 0.000 0.402 115 L N 1.456 122.559 121.223 -0.200 0.000 2.131 115 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 115 L C 1.202 177.979 176.870 -0.155 0.000 1.092 115 L CA 1.323 56.012 54.840 -0.251 0.000 0.759 115 L CB -0.305 41.478 42.059 -0.459 0.000 0.903 115 L HN 0.609 nan 8.230 nan 0.000 0.435 116 H N -1.154 117.858 119.070 -0.097 0.000 2.486 116 H HA 0.352 4.904 4.556 -0.006 0.000 0.284 116 H C 1.099 176.345 175.328 -0.136 0.000 1.103 116 H CA -0.115 55.845 56.048 -0.146 0.000 1.089 116 H CB 0.403 30.036 29.762 -0.215 0.000 1.603 116 H HN 0.344 nan 8.280 nan 0.000 0.557 117 G N 2.022 110.826 108.800 0.005 0.000 2.593 117 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.237 117 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.237 117 G C -0.538 174.351 174.900 -0.019 0.000 1.312 117 G CA -0.177 44.914 45.100 -0.015 0.000 0.896 117 G HN 0.708 nan 8.290 nan 0.000 0.574 118 N N -2.918 115.765 118.700 -0.029 0.000 2.708 118 N HA 0.552 5.288 4.740 -0.008 0.000 0.257 118 N C 0.212 175.706 175.510 -0.028 0.000 1.373 118 N CA 0.019 53.063 53.050 -0.009 0.000 0.843 118 N CB 1.569 40.068 38.487 0.019 0.000 1.503 118 N HN 1.570 nan 8.380 nan 0.000 0.504 119 V N -3.088 116.845 119.914 0.032 0.000 3.577 119 V HA 0.330 4.446 4.120 -0.008 0.000 0.294 119 V C 0.630 176.861 176.094 0.229 0.000 1.317 119 V CA 0.472 62.823 62.300 0.086 0.000 1.169 119 V CB -0.899 31.023 31.823 0.164 0.000 1.011 119 V HN 0.738 nan 8.190 nan 0.000 0.426 120 E N 0.739 121.043 120.200 0.173 0.000 2.307 120 E HA 0.140 4.485 4.350 -0.008 0.000 0.195 120 E C 0.236 177.025 176.600 0.314 0.000 0.975 120 E CA 0.202 56.754 56.400 0.254 0.000 0.878 120 E CB 0.425 30.218 29.700 0.156 0.000 0.845 120 E HN 0.730 nan 8.360 nan 0.000 0.488 121 E N 0.042 120.339 120.200 0.162 0.000 2.231 121 E HA 0.385 4.730 4.350 -0.008 0.000 0.277 121 E C -1.237 175.384 176.600 0.035 0.000 0.999 121 E CA -0.230 56.284 56.400 0.189 0.000 0.827 121 E CB 1.125 30.902 29.700 0.128 0.000 1.101 121 E HN 0.003 nan 8.360 nan 0.000 0.393 122 Y N 0.842 121.307 120.300 0.275 0.000 2.588 122 Y HA 0.476 5.021 4.550 -0.008 0.000 0.343 122 Y C -0.977 175.163 175.900 0.399 0.000 1.065 122 Y CA -1.052 57.215 58.100 0.278 0.000 1.038 122 Y CB 1.676 40.293 38.460 0.261 0.000 1.297 122 Y HN 0.508 nan 8.280 nan 0.000 0.467 123 Y N -1.400 119.132 120.300 0.388 0.000 2.592 123 Y HA 0.537 5.082 4.550 -0.008 0.000 0.334 123 Y C -1.055 175.039 175.900 0.323 0.000 1.136 123 Y CA -2.106 56.203 58.100 0.349 0.000 1.042 123 Y CB 0.259 38.845 38.460 0.209 0.000 1.325 123 Y HN 0.821 nan 8.280 nan 0.000 0.457 124 C N 4.072 123.647 119.300 0.459 0.000 2.648 124 C HA 0.313 4.768 4.460 -0.008 0.000 0.419 124 C C 2.064 177.247 174.990 0.322 0.000 1.352 124 C CA 0.394 59.594 59.018 0.304 0.000 1.816 124 C CB -0.535 27.387 27.740 0.303 0.000 2.598 124 C HN 1.063 nan 8.230 nan 0.000 0.598 125 V N 4.956 124.995 119.914 0.209 0.000 2.594 125 V HA -0.091 4.024 4.120 -0.008 0.000 0.253 125 V C 2.335 178.563 176.094 0.223 0.000 1.069 125 V CA 2.150 64.598 62.300 0.247 0.000 1.082 125 V CB -1.011 30.948 31.823 0.226 0.000 0.680 125 V HN 0.959 nan 8.190 nan 0.000 0.469 126 R N 1.568 122.171 120.500 0.172 0.000 2.040 126 R HA 0.020 4.355 4.340 -0.008 0.000 0.219 126 R C 2.280 178.657 176.300 0.129 0.000 1.216 126 R CA 2.333 58.507 56.100 0.123 0.000 0.952 126 R CB -1.394 28.959 30.300 0.090 0.000 0.833 126 R HN 0.753 nan 8.270 nan 0.000 0.456 127 C N 0.008 119.390 119.300 0.137 0.000 2.618 127 C HA 0.410 4.865 4.460 -0.008 0.000 0.264 127 C C 0.283 175.354 174.990 0.135 0.000 1.334 127 C CA 0.131 59.219 59.018 0.116 0.000 1.731 127 C CB -0.906 26.894 27.740 0.100 0.000 1.852 127 C HN 0.744 nan 8.230 nan 0.000 0.566 128 E N -0.219 120.110 120.200 0.216 0.000 3.413 128 E HA -0.255 4.090 4.350 -0.008 0.000 0.300 128 E C 0.222 176.954 176.600 0.219 0.000 0.891 128 E CA 0.890 57.436 56.400 0.244 0.000 1.050 128 E CB -1.301 28.442 29.700 0.072 0.000 1.534 128 E HN 0.877 nan 8.360 nan 0.000 0.436 129 K N 2.069 122.602 120.400 0.222 0.000 2.484 129 K HA 0.026 4.341 4.320 -0.008 0.000 0.280 129 K C -0.191 176.512 176.600 0.172 0.000 1.013 129 K CA 0.434 56.804 56.287 0.138 0.000 1.029 129 K CB 0.536 33.119 32.500 0.139 0.000 0.902 129 K HN -0.033 nan 8.250 nan 0.000 0.481 130 K N 3.201 123.605 120.400 0.007 0.000 2.218 130 K HA 0.162 4.477 4.320 -0.008 0.000 0.276 130 K C -1.033 175.452 176.600 -0.191 0.000 1.022 130 K CA -0.138 56.179 56.287 0.050 0.000 0.946 130 K CB 0.595 33.113 32.500 0.030 0.000 1.000 130 K HN 0.401 nan 8.250 nan 0.000 0.468 131 Y N -0.487 119.937 120.300 0.206 0.000 2.562 131 Y HA 0.152 4.697 4.550 -0.008 0.000 0.345 131 Y C 0.469 176.499 175.900 0.215 0.000 1.045 131 Y CA -0.898 57.304 58.100 0.169 0.000 1.028 131 Y CB 2.138 40.690 38.460 0.153 0.000 1.297 131 Y HN 0.655 nan 8.280 nan 0.000 0.463 132 T N -2.198 112.530 114.554 0.290 0.000 2.881 132 T HA 0.266 4.611 4.350 -0.008 0.000 0.278 132 T C 0.894 175.694 174.700 0.167 0.000 0.982 132 T CA -0.459 61.784 62.100 0.238 0.000 0.989 132 T CB 1.441 70.387 68.868 0.130 0.000 1.058 132 T HN 0.562 nan 8.240 nan 0.000 0.529 133 V N 0.749 120.783 119.914 0.198 0.000 2.490 133 V HA -0.105 4.011 4.120 -0.008 0.000 0.250 133 V C 2.370 178.339 176.094 -0.209 0.000 1.061 133 V CA 2.053 64.357 62.300 0.007 0.000 1.064 133 V CB -0.898 31.093 31.823 0.278 0.000 0.670 133 V HN 0.981 nan 8.190 nan 0.000 0.461 134 E N -0.718 119.419 120.200 -0.104 0.000 2.208 134 E HA -0.163 4.183 4.350 -0.008 0.000 0.193 134 E C 1.844 178.358 176.600 -0.144 0.000 0.988 134 E CA 1.116 57.426 56.400 -0.150 0.000 0.828 134 E CB -0.077 29.578 29.700 -0.074 0.000 0.763 134 E HN 0.645 nan 8.360 nan 0.000 0.478 135 D N 0.277 120.632 120.400 -0.075 0.000 2.117 135 D HA -0.119 4.517 4.640 -0.008 0.000 0.198 135 D C 2.046 178.259 176.300 -0.145 0.000 0.982 135 D CA 0.796 54.778 54.000 -0.029 0.000 0.828 135 D CB -0.028 40.862 40.800 0.151 0.000 0.967 135 D HN 0.026 nan 8.370 nan 0.000 0.464 136 V N 1.372 121.126 119.914 -0.267 0.000 2.358 136 V HA -0.195 3.921 4.120 -0.008 0.000 0.246 136 V C 2.540 178.411 176.094 -0.372 0.000 1.047 136 V CA 0.988 63.056 62.300 -0.387 0.000 1.035 136 V CB -0.304 31.147 31.823 -0.620 0.000 0.658 136 V HN 0.179 nan 8.190 nan 0.000 0.452 137 I N -0.124 120.164 120.570 -0.469 0.000 2.286 137 I HA -0.282 3.883 4.170 -0.008 0.000 0.248 137 I C 2.564 178.523 176.117 -0.264 0.000 1.115 137 I CA 1.787 62.794 61.300 -0.489 0.000 1.392 137 I CB -0.384 37.259 38.000 -0.596 0.000 1.065 137 I HN 0.290 nan 8.210 nan 0.000 0.418 138 K N 1.468 121.745 120.400 -0.206 0.000 2.025 138 K HA -0.180 4.136 4.320 -0.008 0.000 0.207 138 K C 2.121 178.648 176.600 -0.122 0.000 1.049 138 K CA 1.378 57.586 56.287 -0.132 0.000 0.933 138 K CB 0.051 32.495 32.500 -0.093 0.000 0.714 138 K HN 0.157 nan 8.250 nan 0.000 0.438 139 K N 0.510 120.821 120.400 -0.148 0.000 2.147 139 K HA -0.091 4.224 4.320 -0.008 0.000 0.205 139 K C 1.851 178.367 176.600 -0.140 0.000 1.049 139 K CA 1.053 57.253 56.287 -0.145 0.000 0.936 139 K CB -0.053 32.329 32.500 -0.196 0.000 0.722 139 K HN 0.201 nan 8.250 nan 0.000 0.446 140 L N 0.971 122.100 121.223 -0.157 0.000 2.622 140 L HA -0.088 4.247 4.340 -0.008 0.000 0.233 140 L C 1.568 178.400 176.870 -0.064 0.000 1.156 140 L CA 0.633 55.406 54.840 -0.112 0.000 0.866 140 L CB -0.196 41.812 42.059 -0.084 0.000 0.980 140 L HN 0.208 nan 8.230 nan 0.000 0.448 141 E N -0.445 119.713 120.200 -0.070 0.000 2.299 141 E HA -0.074 4.272 4.350 -0.008 0.000 0.193 141 E C 1.529 178.107 176.600 -0.036 0.000 0.998 141 E CA 1.121 57.493 56.400 -0.047 0.000 0.851 141 E CB 0.210 29.879 29.700 -0.051 0.000 0.795 141 E HN 0.428 nan 8.360 nan 0.000 0.492 142 S N -0.700 114.974 115.700 -0.044 0.000 2.749 142 S HA 0.286 4.752 4.470 -0.008 0.000 0.246 142 S C 0.015 174.593 174.600 -0.037 0.000 1.023 142 S CA -0.595 57.584 58.200 -0.035 0.000 1.012 142 S CB 1.035 64.215 63.200 -0.034 0.000 0.942 142 S HN -0.010 nan 8.310 nan 0.000 0.531 143 S N -0.041 115.633 115.700 -0.044 0.000 2.558 143 S HA 0.372 4.837 4.470 -0.008 0.000 0.277 143 S C -1.196 173.378 174.600 -0.043 0.000 1.143 143 S CA -0.500 57.674 58.200 -0.044 0.000 0.865 143 S CB 1.093 64.255 63.200 -0.062 0.000 1.102 143 S HN 0.077 nan 8.310 nan 0.000 0.454 144 D N 1.077 121.465 120.400 -0.020 0.000 2.347 144 D HA 0.195 4.830 4.640 -0.008 0.000 0.215 144 D C 0.005 176.306 176.300 0.002 0.000 0.976 144 D CA 0.997 55.003 54.000 0.009 0.000 0.884 144 D CB 0.305 41.123 40.800 0.030 0.000 0.915 144 D HN 0.223 nan 8.370 nan 0.000 0.526 145 V N 1.607 121.489 119.914 -0.054 0.000 2.668 145 V HA 0.287 4.402 4.120 -0.008 0.000 0.304 145 V C -2.443 173.547 176.094 -0.173 0.000 1.071 145 V CA -1.700 60.545 62.300 -0.092 0.000 0.894 145 V CB 2.618 34.436 31.823 -0.008 0.000 1.008 145 V HN -0.096 nan 8.190 nan 0.000 0.425 146 P HA 0.325 nan 4.420 nan 0.000 0.276 146 P C -1.088 176.098 177.300 -0.189 0.000 1.253 146 P CA 0.030 62.956 63.100 -0.289 0.000 0.766 146 P CB 0.971 32.421 31.700 -0.417 0.000 0.845 147 L N 3.318 124.439 121.223 -0.170 0.000 2.334 147 L HA 0.420 4.755 4.340 -0.008 0.000 0.273 147 L C 0.950 177.734 176.870 -0.142 0.000 1.013 147 L CA -1.143 53.630 54.840 -0.112 0.000 0.816 147 L CB 2.015 44.038 42.059 -0.061 0.000 1.278 147 L HN 0.429 nan 8.230 nan 0.000 0.431 148 C N 1.603 120.865 119.300 -0.064 0.000 2.657 148 C HA 0.013 4.469 4.460 -0.008 0.000 0.420 148 C C 1.571 176.610 174.990 0.082 0.000 1.323 148 C CA -0.294 58.745 59.018 0.035 0.000 1.894 148 C CB -0.150 27.675 27.740 0.141 0.000 2.681 148 C HN 0.832 nan 8.230 nan 0.000 0.613 149 D N 2.178 122.689 120.400 0.186 0.000 2.347 149 D HA -0.024 4.611 4.640 -0.008 0.000 0.213 149 D C 1.043 177.406 176.300 0.106 0.000 0.985 149 D CA 1.113 55.193 54.000 0.134 0.000 0.879 149 D CB 0.142 41.044 40.800 0.169 0.000 0.919 149 D HN 0.678 nan 8.370 nan 0.000 0.526 150 D N -0.511 119.964 120.400 0.124 0.000 2.269 150 D HA -0.039 4.596 4.640 -0.008 0.000 0.220 150 D C 1.868 178.210 176.300 0.069 0.000 0.962 150 D CA 0.709 54.762 54.000 0.088 0.000 0.884 150 D CB 0.156 41.013 40.800 0.095 0.000 1.023 150 D HN 0.289 nan 8.370 nan 0.000 0.484 151 C N -1.066 118.279 119.300 0.076 0.000 3.385 151 C HA 0.465 4.921 4.460 -0.008 0.000 0.288 151 C C 0.774 175.790 174.990 0.044 0.000 1.429 151 C CA -0.588 58.464 59.018 0.055 0.000 1.778 151 C CB -1.073 26.703 27.740 0.059 0.000 2.503 151 C HN 0.299 nan 8.230 nan 0.000 0.646 152 N N 1.078 119.805 118.700 0.044 0.000 2.753 152 N HA -0.174 4.561 4.740 -0.008 0.000 0.251 152 N C -0.122 175.399 175.510 0.019 0.000 1.097 152 N CA 1.003 54.066 53.050 0.023 0.000 0.786 152 N CB -1.423 37.072 38.487 0.013 0.000 1.137 152 N HN 0.763 nan 8.380 nan 0.000 0.566 153 S N -0.374 115.349 115.700 0.038 0.000 2.645 153 S HA 0.431 4.896 4.470 -0.008 0.000 0.266 153 S C 0.150 174.774 174.600 0.041 0.000 1.258 153 S CA -0.702 57.523 58.200 0.041 0.000 0.990 153 S CB 1.119 64.357 63.200 0.064 0.000 0.967 153 S HN 0.382 nan 8.310 nan 0.000 0.556 154 L N 2.119 123.374 121.223 0.054 0.000 2.455 154 L HA 0.322 4.657 4.340 -0.008 0.000 0.272 154 L C -0.774 176.168 176.870 0.120 0.000 1.174 154 L CA 0.651 55.537 54.840 0.077 0.000 0.869 154 L CB -0.312 41.802 42.059 0.091 0.000 1.130 154 L HN 0.485 nan 8.230 nan 0.000 0.474 155 I N 5.875 126.509 120.570 0.107 0.000 2.353 155 I HA 0.401 4.566 4.170 -0.008 0.000 0.293 155 I C 0.123 176.443 176.117 0.338 0.000 0.992 155 I CA -0.506 60.870 61.300 0.126 0.000 1.268 155 I CB 0.771 38.739 38.000 -0.053 0.000 1.387 155 I HN 0.722 nan 8.210 nan 0.000 0.478 156 R N 7.368 127.981 120.500 0.189 0.000 2.854 156 R HA 0.690 5.026 4.340 -0.008 0.000 0.271 156 R C -2.959 173.300 176.300 -0.067 0.000 0.996 156 R CA -2.021 54.170 56.100 0.150 0.000 0.961 156 R CB 1.273 31.484 30.300 -0.149 0.000 1.182 156 R HN 0.188 nan 8.270 nan 0.000 0.479 157 P HA 0.014 nan 4.420 nan 0.000 0.274 157 P C -0.889 176.180 177.300 -0.385 0.000 1.231 157 P CA -0.392 62.334 63.100 -0.623 0.000 0.790 157 P CB 0.657 32.099 31.700 -0.430 0.000 0.951 158 N N 2.019 120.544 118.700 -0.291 0.000 3.259 158 N HA 0.149 4.885 4.740 -0.008 0.000 0.308 158 N C -0.155 175.319 175.510 -0.060 0.000 1.334 158 N CA -0.421 52.654 53.050 0.042 0.000 1.202 158 N CB -1.282 37.294 38.487 0.148 0.000 1.485 158 N HN 0.359 nan 8.380 nan 0.000 0.549 159 I N -2.676 117.800 120.570 -0.156 0.000 2.846 159 I HA 0.575 4.741 4.170 -0.008 0.000 0.307 159 I C -0.635 175.356 176.117 -0.210 0.000 1.053 159 I CA -1.231 59.938 61.300 -0.218 0.000 1.050 159 I CB 1.833 39.611 38.000 -0.370 0.000 1.239 159 I HN -0.323 nan 8.210 nan 0.000 0.439 160 V N 4.610 124.405 119.914 -0.198 0.000 2.385 160 V HA 0.303 4.418 4.120 -0.008 0.000 0.269 160 V C -0.146 175.751 176.094 -0.328 0.000 1.043 160 V CA 0.019 62.228 62.300 -0.151 0.000 0.906 160 V CB 0.303 32.071 31.823 -0.091 0.000 0.995 160 V HN 0.469 nan 8.190 nan 0.000 0.467 161 F N 3.676 123.481 119.950 -0.240 0.000 2.370 161 F HA 0.501 5.024 4.527 -0.006 0.000 0.324 161 F C 0.487 176.163 175.800 -0.207 0.000 1.116 161 F CA -0.419 57.459 58.000 -0.203 0.000 1.123 161 F CB 0.685 39.593 39.000 -0.153 0.000 1.238 161 F HN 0.308 nan 8.300 nan 0.000 0.536 162 F N 1.117 121.150 119.950 0.138 0.000 2.572 162 F HA 0.335 4.857 4.527 -0.008 0.000 0.370 162 F C 1.247 177.107 175.800 0.100 0.000 1.103 162 F CA 1.068 59.108 58.000 0.066 0.000 1.286 162 F CB 0.058 39.094 39.000 0.059 0.000 1.105 162 F HN 0.668 nan 8.300 nan 0.000 0.583 163 G N 1.650 110.596 108.800 0.244 0.000 2.195 163 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.246 163 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.246 163 G C -0.030 174.947 174.900 0.129 0.000 0.984 163 G CA 0.061 45.264 45.100 0.172 0.000 0.633 163 G HN 0.668 nan 8.290 nan 0.000 0.525 164 E N 0.298 120.567 120.200 0.115 0.000 2.212 164 E HA 0.543 4.889 4.350 -0.008 0.000 0.270 164 E C -0.149 176.494 176.600 0.073 0.000 0.956 164 E CA -1.018 55.442 56.400 0.099 0.000 0.825 164 E CB 0.616 30.385 29.700 0.115 0.000 1.167 164 E HN 0.113 nan 8.360 nan 0.000 0.400 165 N N 1.838 120.582 118.700 0.074 0.000 2.503 165 N HA 0.177 4.912 4.740 -0.008 0.000 0.267 165 N C -0.662 174.881 175.510 0.056 0.000 1.214 165 N CA -0.178 52.910 53.050 0.062 0.000 0.959 165 N CB 0.517 39.038 38.487 0.057 0.000 1.142 165 N HN 0.309 nan 8.380 nan 0.000 0.455 166 L N 2.509 123.765 121.223 0.055 0.000 2.456 166 L HA 0.368 4.703 4.340 -0.008 0.000 0.257 166 L C -1.702 175.189 176.870 0.036 0.000 1.162 166 L CA -1.480 53.393 54.840 0.054 0.000 0.808 166 L CB -0.121 41.977 42.059 0.065 0.000 1.136 166 L HN 0.451 nan 8.230 nan 0.000 0.466 167 P HA 0.002 nan 4.420 nan 0.000 0.266 167 P C -0.373 176.930 177.300 0.005 0.000 1.215 167 P CA -0.227 62.879 63.100 0.010 0.000 0.763 167 P CB 0.818 32.517 31.700 -0.001 0.000 0.806 168 Q N 2.379 122.183 119.800 0.006 0.000 2.096 168 Q HA -0.153 4.182 4.340 -0.008 0.000 0.204 168 Q C 1.340 177.338 176.000 -0.004 0.000 0.982 168 Q CA 1.754 57.559 55.803 0.004 0.000 0.850 168 Q CB -0.453 28.289 28.738 0.006 0.000 0.901 168 Q HN 0.545 nan 8.270 nan 0.000 0.422 169 D N 0.283 120.678 120.400 -0.008 0.000 2.117 169 D HA -0.085 4.551 4.640 -0.008 0.000 0.198 169 D C 1.724 178.014 176.300 -0.017 0.000 0.982 169 D CA 1.360 55.352 54.000 -0.012 0.000 0.828 169 D CB -0.010 40.782 40.800 -0.014 0.000 0.967 169 D HN 0.232 nan 8.370 nan 0.000 0.464 170 A N 1.164 123.972 122.820 -0.020 0.000 1.898 170 A HA -0.091 4.225 4.320 -0.008 0.000 0.216 170 A C 2.288 179.851 177.584 -0.034 0.000 1.181 170 A CA 0.647 52.667 52.037 -0.030 0.000 0.620 170 A CB -0.718 18.262 19.000 -0.034 0.000 0.819 170 A HN 0.208 nan 8.150 nan 0.000 0.442 171 L N -0.882 120.326 121.223 -0.025 0.000 2.056 171 L HA -0.164 4.172 4.340 -0.008 0.000 0.207 171 L C 2.837 179.694 176.870 -0.021 0.000 1.078 171 L CA 1.378 56.204 54.840 -0.023 0.000 0.749 171 L CB -0.370 41.686 42.059 -0.005 0.000 0.901 171 L HN 0.410 nan 8.230 nan 0.000 0.433 172 R N -0.339 120.152 120.500 -0.015 0.000 2.081 172 R HA -0.240 4.096 4.340 -0.008 0.000 0.235 172 R C 2.105 178.393 176.300 -0.020 0.000 1.131 172 R CA 1.744 57.837 56.100 -0.013 0.000 0.960 172 R CB -0.270 30.025 30.300 -0.009 0.000 0.856 172 R HN 0.465 nan 8.270 nan 0.000 0.436 173 E N 0.395 120.581 120.200 -0.024 0.000 2.106 173 E HA -0.152 4.194 4.350 -0.008 0.000 0.192 173 E C 1.865 178.444 176.600 -0.035 0.000 0.984 173 E CA 0.981 57.365 56.400 -0.027 0.000 0.806 173 E CB 0.037 29.720 29.700 -0.028 0.000 0.750 173 E HN 0.351 nan 8.360 nan 0.000 0.458 174 A N 1.015 123.810 122.820 -0.042 0.000 1.898 174 A HA -0.138 4.178 4.320 -0.008 0.000 0.216 174 A C 2.126 179.681 177.584 -0.048 0.000 1.181 174 A CA 1.085 53.090 52.037 -0.054 0.000 0.620 174 A CB -0.533 18.427 19.000 -0.068 0.000 0.819 174 A HN 0.302 nan 8.150 nan 0.000 0.442 175 I N -0.295 120.251 120.570 -0.039 0.000 2.226 175 I HA -0.213 3.953 4.170 -0.008 0.000 0.245 175 I C 2.716 178.816 176.117 -0.030 0.000 1.100 175 I CA 1.135 62.415 61.300 -0.033 0.000 1.374 175 I CB -0.680 37.307 38.000 -0.021 0.000 1.057 175 I HN 0.407 nan 8.210 nan 0.000 0.413 176 G N 1.136 109.921 108.800 -0.026 0.000 2.446 176 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.217 176 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.217 176 G C 1.708 176.592 174.900 -0.026 0.000 1.168 176 G CA 0.583 45.669 45.100 -0.022 0.000 0.771 176 G HN 0.263 nan 8.290 nan 0.000 0.551 177 L N 0.667 121.871 121.223 -0.031 0.000 2.046 177 L HA -0.073 4.262 4.340 -0.008 0.000 0.208 177 L C 3.219 180.068 176.870 -0.036 0.000 1.077 177 L CA 1.189 56.010 54.840 -0.033 0.000 0.747 177 L CB -0.343 41.693 42.059 -0.038 0.000 0.896 177 L HN 0.180 nan 8.230 nan 0.000 0.432 178 S N -0.289 115.385 115.700 -0.043 0.000 2.368 178 S HA -0.172 4.293 4.470 -0.008 0.000 0.225 178 S C 2.179 176.755 174.600 -0.039 0.000 1.030 178 S CA 1.551 59.722 58.200 -0.048 0.000 0.999 178 S CB -0.259 62.904 63.200 -0.063 0.000 0.844 178 S HN 0.623 nan 8.310 nan 0.000 0.459 179 S N 1.561 117.242 115.700 -0.033 0.000 2.423 179 S HA 0.028 4.494 4.470 -0.008 0.000 0.231 179 S C 1.668 176.256 174.600 -0.020 0.000 1.014 179 S CA 0.553 58.738 58.200 -0.025 0.000 0.965 179 S CB -0.198 62.990 63.200 -0.020 0.000 0.785 179 S HN 0.392 nan 8.310 nan 0.000 0.495 180 R N 1.181 121.668 120.500 -0.021 0.000 2.223 180 R HA 0.424 4.759 4.340 -0.008 0.000 0.198 180 R C 0.891 177.180 176.300 -0.018 0.000 0.984 180 R CA 0.466 56.555 56.100 -0.017 0.000 1.018 180 R CB -0.156 30.134 30.300 -0.017 0.000 0.945 180 R HN 0.467 nan 8.270 nan 0.000 0.479 181 A N 0.930 123.737 122.820 -0.021 0.000 2.511 181 A HA 0.069 4.384 4.320 -0.008 0.000 0.242 181 A C 1.053 178.628 177.584 -0.015 0.000 1.069 181 A CA 0.126 52.152 52.037 -0.019 0.000 0.763 181 A CB 0.379 19.365 19.000 -0.023 0.000 1.001 181 A HN 0.373 nan 8.150 nan 0.000 0.498 182 S N 1.367 117.059 115.700 -0.013 0.000 2.501 182 S HA 0.266 4.732 4.470 -0.008 0.000 0.220 182 S C 0.135 174.731 174.600 -0.006 0.000 0.997 182 S CA 0.418 58.612 58.200 -0.010 0.000 0.919 182 S CB -0.266 62.927 63.200 -0.012 0.000 0.778 182 S HN 0.953 nan 8.310 nan 0.000 0.523 183 L N 1.258 122.478 121.223 -0.005 0.000 2.505 183 L HA 0.759 5.094 4.340 -0.008 0.000 0.266 183 L C -1.360 175.516 176.870 0.010 0.000 0.954 183 L CA -0.846 53.998 54.840 0.008 0.000 0.852 183 L CB 2.183 44.246 42.059 0.007 0.000 1.282 183 L HN 0.271 nan 8.230 nan 0.000 0.403 184 M N 6.327 125.936 119.600 0.015 0.000 2.243 184 M HA 0.666 5.142 4.480 -0.008 0.000 0.324 184 M C -1.866 174.453 176.300 0.031 0.000 1.031 184 M CA -0.062 55.240 55.300 0.003 0.000 0.949 184 M CB 1.341 33.923 32.600 -0.030 0.000 1.615 184 M HN 0.461 nan 8.290 nan 0.000 0.430 185 I N 5.661 126.251 120.570 0.034 0.000 2.382 185 I HA 0.410 4.576 4.170 -0.008 0.000 0.285 185 I C -0.957 175.146 176.117 -0.023 0.000 1.007 185 I CA -1.006 60.322 61.300 0.046 0.000 1.142 185 I CB 1.650 39.725 38.000 0.125 0.000 1.289 185 I HN 0.407 nan 8.210 nan 0.000 0.453 186 V N 7.735 127.617 119.914 -0.054 0.000 2.465 186 V HA 0.387 4.503 4.120 -0.008 0.000 0.279 186 V C 0.025 176.051 176.094 -0.114 0.000 1.045 186 V CA -0.322 61.934 62.300 -0.073 0.000 0.938 186 V CB 1.510 33.295 31.823 -0.063 0.000 0.986 186 V HN 0.470 nan 8.190 nan 0.000 0.467 187 L N 4.373 125.539 121.223 -0.095 0.000 2.372 187 L HA 0.633 4.968 4.340 -0.008 0.000 0.273 187 L C 0.933 177.760 176.870 -0.072 0.000 0.989 187 L CA -0.294 54.474 54.840 -0.120 0.000 0.841 187 L CB 1.557 43.559 42.059 -0.094 0.000 1.225 187 L HN 0.874 nan 8.230 nan 0.000 0.414 188 G N 1.809 110.561 108.800 -0.080 0.000 2.153 188 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.252 188 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.252 188 G C 0.126 175.016 174.900 -0.017 0.000 0.994 188 G CA 0.557 45.630 45.100 -0.044 0.000 0.698 188 G HN 0.574 nan 8.290 nan 0.000 0.521 189 S N -0.471 115.218 115.700 -0.018 0.000 2.454 189 S HA 0.663 5.129 4.470 -0.008 0.000 0.306 189 S C 1.401 176.008 174.600 0.013 0.000 1.100 189 S CA 0.641 58.843 58.200 0.002 0.000 1.087 189 S CB 1.455 64.650 63.200 -0.009 0.000 1.019 189 S HN 1.234 nan 8.310 nan 0.000 0.480 190 S N 4.371 120.089 115.700 0.031 0.000 2.562 190 S HA 0.167 4.632 4.470 -0.008 0.000 0.221 190 S C 0.769 175.411 174.600 0.069 0.000 0.975 190 S CA -0.011 58.214 58.200 0.042 0.000 0.918 190 S CB -0.956 62.269 63.200 0.042 0.000 0.772 190 S HN 0.952 nan 8.310 nan 0.000 0.531 191 L N 0.283 121.544 121.223 0.062 0.000 3.597 191 L HA -0.152 4.184 4.340 -0.008 0.000 0.440 191 L C 0.769 177.696 176.870 0.094 0.000 1.277 191 L CA 0.307 55.192 54.840 0.075 0.000 0.852 191 L CB -2.003 40.177 42.059 0.202 0.000 1.708 191 L HN 0.487 nan 8.230 nan 0.000 0.885 192 V N -4.388 115.579 119.914 0.087 0.000 3.477 192 V HA 0.314 4.429 4.120 -0.008 0.000 0.297 192 V C 0.729 176.967 176.094 0.241 0.000 1.433 192 V CA -0.072 62.332 62.300 0.173 0.000 1.052 192 V CB 1.300 33.206 31.823 0.139 0.000 0.895 192 V HN 0.103 nan 8.190 nan 0.000 0.438 193 V N 2.087 122.088 119.914 0.145 0.000 2.350 193 V HA 0.535 4.651 4.120 -0.008 0.000 0.276 193 V C -0.558 175.611 176.094 0.124 0.000 1.028 193 V CA -0.491 61.956 62.300 0.246 0.000 0.860 193 V CB 0.692 32.664 31.823 0.249 0.000 0.990 193 V HN 0.392 nan 8.190 nan 0.000 0.453 194 Y N 6.088 126.485 120.300 0.162 0.000 2.403 194 Y HA 0.457 5.004 4.550 -0.005 0.000 0.323 194 Y C -0.809 175.164 175.900 0.122 0.000 1.226 194 Y CA -2.077 56.101 58.100 0.130 0.000 1.235 194 Y CB 0.902 39.431 38.460 0.115 0.000 1.248 194 Y HN 0.443 nan 8.280 nan 0.000 0.489 195 P HA 0.099 nan 4.420 nan 0.000 0.249 195 P C 0.737 178.037 177.300 0.001 0.000 1.229 195 P CA 0.726 63.928 63.100 0.170 0.000 0.788 195 P CB 0.150 31.934 31.700 0.140 0.000 1.072 196 A N 1.530 124.345 122.820 -0.009 0.000 1.940 196 A HA -0.104 4.212 4.320 -0.008 0.000 0.219 196 A C 2.425 179.894 177.584 -0.192 0.000 1.176 196 A CA 1.938 53.920 52.037 -0.092 0.000 0.631 196 A CB -1.349 17.603 19.000 -0.080 0.000 0.814 196 A HN 0.269 nan 8.150 nan 0.000 0.446 197 A N -0.467 122.162 122.820 -0.318 0.000 2.024 197 A HA -0.181 4.135 4.320 -0.008 0.000 0.220 197 A C 1.816 179.101 177.584 -0.499 0.000 1.164 197 A CA 1.665 53.437 52.037 -0.442 0.000 0.643 197 A CB -0.441 18.108 19.000 -0.753 0.000 0.806 197 A HN 0.670 nan 8.150 nan 0.000 0.451 198 E N -0.495 119.482 120.200 -0.371 0.000 2.481 198 E HA 0.084 4.430 4.350 -0.008 0.000 0.195 198 E C 1.575 178.023 176.600 -0.254 0.000 1.047 198 E CA -0.086 56.154 56.400 -0.266 0.000 0.867 198 E CB -0.109 29.584 29.700 -0.012 0.000 0.858 198 E HN 0.647 nan 8.360 nan 0.000 0.513 199 L N 0.825 121.911 121.223 -0.228 0.000 2.042 199 L HA -0.141 4.194 4.340 -0.008 0.000 0.210 199 L C -0.665 176.082 176.870 -0.204 0.000 1.076 199 L CA 1.349 56.084 54.840 -0.174 0.000 0.749 199 L CB -1.356 40.617 42.059 -0.144 0.000 0.893 199 L HN 0.104 nan 8.230 nan 0.000 0.432 200 P HA -0.186 nan 4.420 nan 0.000 0.217 200 P C 1.733 178.873 177.300 -0.266 0.000 1.150 200 P CA 1.005 63.943 63.100 -0.269 0.000 0.832 200 P CB 0.070 31.565 31.700 -0.340 0.000 0.787 201 L N -0.676 120.316 121.223 -0.386 0.000 2.046 201 L HA -0.130 4.205 4.340 -0.008 0.000 0.208 201 L C 2.118 178.923 176.870 -0.108 0.000 1.077 201 L CA 1.739 56.437 54.840 -0.236 0.000 0.747 201 L CB -1.168 40.754 42.059 -0.227 0.000 0.896 201 L HN -0.115 nan 8.230 nan 0.000 0.432 202 I N -1.108 119.397 120.570 -0.108 0.000 2.226 202 I HA -0.321 3.845 4.170 -0.008 0.000 0.245 202 I C 2.222 178.309 176.117 -0.051 0.000 1.100 202 I CA 1.701 62.965 61.300 -0.060 0.000 1.374 202 I CB -0.657 37.308 38.000 -0.057 0.000 1.057 202 I HN 0.282 nan 8.210 nan 0.000 0.413 203 T N 0.497 115.011 114.554 -0.066 0.000 2.684 203 T HA -0.149 4.197 4.350 -0.008 0.000 0.267 203 T C 2.002 176.683 174.700 -0.031 0.000 1.036 203 T CA 1.503 63.575 62.100 -0.047 0.000 1.148 203 T CB -0.313 68.524 68.868 -0.052 0.000 0.863 203 T HN 0.100 nan 8.240 nan 0.000 0.436 204 V N 1.633 121.526 119.914 -0.034 0.000 2.295 204 V HA -0.148 3.967 4.120 -0.008 0.000 0.246 204 V C 2.731 178.823 176.094 -0.002 0.000 1.049 204 V CA 1.500 63.793 62.300 -0.011 0.000 1.024 204 V CB -0.501 31.321 31.823 -0.002 0.000 0.648 204 V HN 0.314 nan 8.190 nan 0.000 0.447 205 R N 0.233 120.731 120.500 -0.004 0.000 2.152 205 R HA -0.067 4.269 4.340 -0.008 0.000 0.232 205 R C 2.288 178.588 176.300 0.001 0.000 1.117 205 R CA 1.408 57.511 56.100 0.005 0.000 0.981 205 R CB -0.749 29.555 30.300 0.008 0.000 0.870 205 R HN 0.507 nan 8.270 nan 0.000 0.451 206 S N -1.087 114.610 115.700 -0.006 0.000 2.527 206 S HA 0.127 4.592 4.470 -0.008 0.000 0.222 206 S C 1.274 175.871 174.600 -0.004 0.000 0.985 206 S CA 0.801 58.998 58.200 -0.006 0.000 0.921 206 S CB 0.709 63.902 63.200 -0.012 0.000 0.772 206 S HN 0.636 nan 8.310 nan 0.000 0.529 207 G N 0.555 109.353 108.800 -0.003 0.000 2.229 207 G HA2 -0.079 3.876 3.960 -0.008 0.000 0.189 207 G HA3 -0.079 3.876 3.960 -0.008 0.000 0.189 207 G C 0.268 175.168 174.900 -0.001 0.000 1.000 207 G CA -0.396 44.703 45.100 -0.001 0.000 0.663 207 G HN 0.749 nan 8.290 nan 0.000 0.493 208 G N -0.167 108.631 108.800 -0.004 0.000 2.557 208 G HA2 0.592 4.548 3.960 -0.008 0.000 0.292 208 G HA3 0.592 4.548 3.960 -0.008 0.000 0.292 208 G C -0.149 174.752 174.900 0.003 0.000 1.237 208 G CA -0.459 44.639 45.100 -0.003 0.000 0.978 208 G HN 0.352 nan 8.290 nan 0.000 0.498 209 K N -0.984 119.421 120.400 0.008 0.000 2.156 209 K HA 0.550 4.865 4.320 -0.008 0.000 0.250 209 K C -1.259 175.357 176.600 0.026 0.000 0.955 209 K CA -0.679 55.621 56.287 0.021 0.000 0.855 209 K CB 2.152 34.669 32.500 0.029 0.000 1.101 209 K HN 0.229 nan 8.250 nan 0.000 0.434 210 L N 1.733 122.977 121.223 0.035 0.000 2.362 210 L HA 0.456 4.792 4.340 -0.008 0.000 0.275 210 L C -1.480 175.432 176.870 0.070 0.000 0.998 210 L CA -0.619 54.243 54.840 0.036 0.000 0.820 210 L CB 1.948 44.015 42.059 0.013 0.000 1.270 210 L HN 0.334 nan 8.230 nan 0.000 0.415 211 V N 6.452 126.420 119.914 0.089 0.000 2.540 211 V HA 0.533 4.649 4.120 -0.008 0.000 0.302 211 V C -0.219 175.899 176.094 0.040 0.000 1.035 211 V CA -0.401 61.976 62.300 0.129 0.000 0.873 211 V CB 1.804 33.791 31.823 0.273 0.000 0.992 211 V HN 0.626 nan 8.190 nan 0.000 0.428 212 I N 4.941 125.523 120.570 0.019 0.000 2.406 212 I HA 0.510 4.676 4.170 -0.008 0.000 0.290 212 I C -0.836 175.224 176.117 -0.094 0.000 0.999 212 I CA -0.817 60.458 61.300 -0.041 0.000 1.124 212 I CB 2.151 40.145 38.000 -0.009 0.000 1.289 212 I HN 0.255 nan 8.210 nan 0.000 0.441 213 V N 6.563 126.342 119.914 -0.225 0.000 2.326 213 V HA 0.489 4.604 4.120 -0.008 0.000 0.281 213 V C -0.311 175.664 176.094 -0.197 0.000 1.015 213 V CA -0.489 61.604 62.300 -0.346 0.000 0.823 213 V CB 1.282 32.594 31.823 -0.851 0.000 1.009 213 V HN 0.807 nan 8.190 nan 0.000 0.436 214 N N 3.898 122.534 118.700 -0.107 0.000 2.521 214 N HA 0.181 4.917 4.740 -0.008 0.000 0.269 214 N C -1.698 173.793 175.510 -0.032 0.000 1.079 214 N CA -0.658 52.355 53.050 -0.062 0.000 0.980 214 N CB 2.524 40.987 38.487 -0.040 0.000 1.667 214 N HN 0.564 nan 8.380 nan 0.000 0.498 215 L N 3.649 124.858 121.223 -0.023 0.000 2.404 215 L HA 0.538 4.874 4.340 -0.008 0.000 0.277 215 L C 0.383 177.249 176.870 -0.007 0.000 1.184 215 L CA 0.820 55.655 54.840 -0.009 0.000 1.013 215 L CB -0.579 41.476 42.059 -0.007 0.000 1.318 215 L HN 0.755 nan 8.230 nan 0.000 0.435 216 G N 3.317 112.113 108.800 -0.006 0.000 2.326 216 G HA2 0.081 4.036 3.960 -0.008 0.000 0.413 216 G HA3 0.081 4.036 3.960 -0.008 0.000 0.413 216 G C -1.199 173.698 174.900 -0.005 0.000 1.444 216 G CA -0.447 44.650 45.100 -0.004 0.000 1.002 216 G HN 0.766 nan 8.290 nan 0.000 0.649 217 E N -0.972 119.225 120.200 -0.005 0.000 2.349 217 E HA 0.668 5.013 4.350 -0.008 0.000 0.262 217 E C 0.332 176.932 176.600 0.000 0.000 1.088 217 E CA -0.027 56.369 56.400 -0.007 0.000 0.899 217 E CB 1.428 31.121 29.700 -0.013 0.000 1.044 217 E HN 0.983 nan 8.360 nan 0.000 0.420 218 T N -1.430 113.127 114.554 0.005 0.000 2.906 218 T HA 0.362 4.707 4.350 -0.008 0.000 0.295 218 T C -2.256 172.427 174.700 -0.029 0.000 1.075 218 T CA -2.220 59.893 62.100 0.021 0.000 1.005 218 T CB 1.610 70.525 68.868 0.077 0.000 1.136 218 T HN 0.208 nan 8.240 nan 0.000 0.498 219 P HA 0.152 nan 4.420 nan 0.000 0.228 219 P C 0.106 177.069 177.300 -0.561 0.000 1.151 219 P CA 0.649 63.540 63.100 -0.349 0.000 0.770 219 P CB -0.145 31.276 31.700 -0.466 0.000 0.786 220 F N -1.738 118.214 119.950 0.003 0.000 2.668 220 F HA 0.161 4.683 4.527 -0.007 0.000 0.301 220 F C 1.398 177.193 175.800 -0.008 0.000 1.106 220 F CA -0.183 57.816 58.000 -0.001 0.000 1.289 220 F CB -0.258 38.736 39.000 -0.010 0.000 1.006 220 F HN -0.204 nan 8.300 nan 0.000 0.535 221 D N 0.860 121.307 120.400 0.080 0.000 2.178 221 D HA -0.188 4.448 4.640 -0.008 0.000 0.201 221 D C 2.003 178.327 176.300 0.039 0.000 0.980 221 D CA 1.637 55.666 54.000 0.047 0.000 0.842 221 D CB -0.238 40.567 40.800 0.008 0.000 0.948 221 D HN 0.404 nan 8.370 nan 0.000 0.472 222 D N 1.223 121.641 120.400 0.031 0.000 2.178 222 D HA -0.163 4.472 4.640 -0.008 0.000 0.201 222 D C 2.026 178.355 176.300 0.048 0.000 0.980 222 D CA 0.633 54.649 54.000 0.026 0.000 0.842 222 D CB -0.558 40.248 40.800 0.010 0.000 0.948 222 D HN 0.448 nan 8.370 nan 0.000 0.472 223 I N -2.733 117.890 120.570 0.088 0.000 3.883 223 I HA 0.404 4.570 4.170 -0.008 0.000 0.326 223 I C 0.791 176.948 176.117 0.067 0.000 1.283 223 I CA -0.634 60.718 61.300 0.087 0.000 1.161 223 I CB 0.109 38.187 38.000 0.129 0.000 1.012 223 I HN -0.105 nan 8.210 nan 0.000 0.421 224 A N 1.151 124.008 122.820 0.062 0.000 2.366 224 A HA 0.413 4.728 4.320 -0.008 0.000 0.272 224 A C 1.155 178.757 177.584 0.031 0.000 1.135 224 A CA -0.145 51.919 52.037 0.045 0.000 0.804 224 A CB 0.371 19.395 19.000 0.039 0.000 1.064 224 A HN 0.318 nan 8.150 nan 0.000 0.499 225 T N 1.998 116.576 114.554 0.040 0.000 2.904 225 T HA 0.115 4.460 4.350 -0.008 0.000 0.267 225 T C 0.377 175.095 174.700 0.029 0.000 1.059 225 T CA 1.208 63.331 62.100 0.038 0.000 1.137 225 T CB -0.369 68.531 68.868 0.054 0.000 0.879 225 T HN 0.470 nan 8.240 nan 0.000 0.467 226 L N 0.885 122.131 121.223 0.038 0.000 2.464 226 L HA 0.585 4.921 4.340 -0.008 0.000 0.266 226 L C -0.994 175.836 176.870 -0.067 0.000 0.965 226 L CA -1.180 53.646 54.840 -0.023 0.000 0.833 226 L CB 2.377 44.504 42.059 0.114 0.000 1.296 226 L HN -0.218 nan 8.230 nan 0.000 0.405 227 K N 2.395 122.665 120.400 -0.216 0.000 2.502 227 K HA 0.472 4.787 4.320 -0.008 0.000 0.254 227 K C -1.850 174.552 176.600 -0.329 0.000 0.947 227 K CA -0.287 55.898 56.287 -0.170 0.000 0.834 227 K CB 0.804 33.246 32.500 -0.097 0.000 1.112 227 K HN 0.282 nan 8.250 nan 0.000 0.427 228 Y N 3.130 123.371 120.300 -0.099 0.000 2.478 228 Y HA 0.324 4.881 4.550 0.013 0.000 0.329 228 Y C 0.321 176.163 175.900 -0.096 0.000 0.967 228 Y CA -0.738 57.309 58.100 -0.089 0.000 1.255 228 Y CB 1.246 39.608 38.460 -0.164 0.000 1.103 228 Y HN 0.531 nan 8.280 nan 0.000 0.497 229 N N 6.877 125.602 118.700 0.042 0.000 2.868 229 N HA 0.234 4.969 4.740 -0.008 0.000 0.252 229 N C -0.939 174.596 175.510 0.042 0.000 1.130 229 N CA 0.166 53.228 53.050 0.020 0.000 1.026 229 N CB 0.005 38.492 38.487 -0.000 0.000 1.335 229 N HN 0.838 nan 8.380 nan 0.000 0.516 230 M N -0.776 118.849 119.600 0.043 0.000 2.880 230 M HA 0.371 4.846 4.480 -0.008 0.000 0.269 230 M C -1.311 175.004 176.300 0.024 0.000 1.248 230 M CA -0.993 54.337 55.300 0.051 0.000 0.821 230 M CB 1.170 33.833 32.600 0.105 0.000 1.650 230 M HN -0.076 nan 8.290 nan 0.000 0.479 231 D N 0.624 121.040 120.400 0.028 0.000 2.458 231 D HA 0.243 4.879 4.640 -0.008 0.000 0.243 231 D C 0.838 177.152 176.300 0.025 0.000 1.146 231 D CA 0.029 54.036 54.000 0.013 0.000 0.877 231 D CB 1.299 42.106 40.800 0.013 0.000 1.176 231 D HN 0.439 nan 8.370 nan 0.000 0.461 232 V N 3.749 123.658 119.914 -0.008 0.000 2.343 232 V HA -0.227 3.888 4.120 -0.008 0.000 0.247 232 V C 2.222 178.343 176.094 0.044 0.000 1.051 232 V CA 1.280 63.577 62.300 -0.005 0.000 1.036 232 V CB -0.353 31.431 31.823 -0.065 0.000 0.654 232 V HN 0.613 nan 8.190 nan 0.000 0.451 233 V N 0.069 119.985 119.914 0.002 0.000 2.358 233 V HA -0.241 3.875 4.120 -0.008 0.000 0.246 233 V C 2.548 178.646 176.094 0.006 0.000 1.047 233 V CA 2.186 64.483 62.300 -0.005 0.000 1.035 233 V CB -0.573 31.241 31.823 -0.015 0.000 0.658 233 V HN 0.625 nan 8.190 nan 0.000 0.452 234 E N 0.175 120.387 120.200 0.020 0.000 2.153 234 E HA -0.238 4.108 4.350 -0.008 0.000 0.194 234 E C 1.873 178.473 176.600 0.001 0.000 0.988 234 E CA 1.443 57.849 56.400 0.010 0.000 0.811 234 E CB -0.428 29.287 29.700 0.025 0.000 0.746 234 E HN 0.550 nan 8.360 nan 0.000 0.466 235 F N 0.614 120.494 119.950 -0.116 0.000 2.113 235 F HA -0.047 4.494 4.527 0.024 0.000 0.297 235 F C 2.071 177.757 175.800 -0.190 0.000 1.103 235 F CA 1.750 59.632 58.000 -0.197 0.000 1.248 235 F CB -0.773 38.068 39.000 -0.265 0.000 0.999 235 F HN 0.103 nan 8.300 nan 0.000 0.475 236 A N 0.765 123.520 122.820 -0.109 0.000 1.908 236 A HA -0.232 4.083 4.320 -0.008 0.000 0.218 236 A C 2.422 179.892 177.584 -0.192 0.000 1.181 236 A CA 1.821 53.759 52.037 -0.165 0.000 0.627 236 A CB -0.948 18.036 19.000 -0.026 0.000 0.818 236 A HN 0.504 nan 8.150 nan 0.000 0.445 237 R N -0.929 119.490 120.500 -0.134 0.000 2.081 237 R HA -0.135 4.201 4.340 -0.008 0.000 0.235 237 R C 2.318 178.530 176.300 -0.146 0.000 1.131 237 R CA 1.276 57.313 56.100 -0.105 0.000 0.960 237 R CB -0.206 30.056 30.300 -0.064 0.000 0.856 237 R HN 0.334 nan 8.270 nan 0.000 0.436 238 R N 0.159 120.533 120.500 -0.210 0.000 2.081 238 R HA -0.076 4.259 4.340 -0.008 0.000 0.235 238 R C 2.272 178.414 176.300 -0.265 0.000 1.131 238 R CA 1.142 57.109 56.100 -0.222 0.000 0.960 238 R CB -0.769 29.383 30.300 -0.247 0.000 0.856 238 R HN 0.187 nan 8.270 nan 0.000 0.436 239 V N 1.491 121.153 119.914 -0.420 0.000 2.343 239 V HA -0.258 3.858 4.120 -0.008 0.000 0.247 239 V C 2.463 178.473 176.094 -0.140 0.000 1.051 239 V CA 1.785 63.899 62.300 -0.309 0.000 1.036 239 V CB -0.434 31.163 31.823 -0.376 0.000 0.654 239 V HN 0.261 nan 8.190 nan 0.000 0.451 240 M N -1.021 118.502 119.600 -0.128 0.000 2.175 240 M HA -0.125 4.351 4.480 -0.008 0.000 0.264 240 M C 2.291 178.557 176.300 -0.057 0.000 1.063 240 M CA 1.547 56.805 55.300 -0.070 0.000 1.119 240 M CB -0.437 32.129 32.600 -0.057 0.000 1.377 240 M HN 0.304 nan 8.290 nan 0.000 0.415 241 E N 0.410 120.570 120.200 -0.068 0.000 2.016 241 E HA -0.135 4.211 4.350 -0.008 0.000 0.190 241 E C 1.961 178.537 176.600 -0.040 0.000 0.985 241 E CA 1.097 57.468 56.400 -0.048 0.000 0.802 241 E CB -0.282 29.389 29.700 -0.049 0.000 0.762 241 E HN 0.452 nan 8.360 nan 0.000 0.448 242 E N -0.055 120.116 120.200 -0.049 0.000 2.274 242 E HA -0.059 4.286 4.350 -0.008 0.000 0.194 242 E C 1.906 178.491 176.600 -0.024 0.000 0.996 242 E CA 0.797 57.179 56.400 -0.030 0.000 0.840 242 E CB -0.151 29.532 29.700 -0.027 0.000 0.772 242 E HN 0.295 nan 8.360 nan 0.000 0.491 243 G N 0.012 108.793 108.800 -0.032 0.000 2.838 243 G HA2 0.161 4.116 3.960 -0.008 0.000 0.210 243 G HA3 0.161 4.116 3.960 -0.008 0.000 0.210 243 G C 1.043 175.930 174.900 -0.022 0.000 1.153 243 G CA 0.266 45.351 45.100 -0.024 0.000 0.778 243 G HN 0.340 nan 8.290 nan 0.000 0.539 244 G N 0.193 108.979 108.800 -0.023 0.000 2.256 244 G HA2 -0.254 3.702 3.960 -0.008 0.000 0.272 244 G HA3 -0.254 3.702 3.960 -0.008 0.000 0.272 244 G C 0.077 174.967 174.900 -0.016 0.000 1.076 244 G CA 0.131 45.220 45.100 -0.018 0.000 0.882 244 G HN 0.489 nan 8.290 nan 0.000 0.497 245 I N 0.784 121.343 120.570 -0.018 0.000 2.336 245 I HA 0.468 4.634 4.170 -0.008 0.000 0.292 245 I C 1.063 177.173 176.117 -0.012 0.000 0.991 245 I CA -0.229 61.063 61.300 -0.013 0.000 1.227 245 I CB 1.280 39.273 38.000 -0.012 0.000 1.366 245 I HN 0.344 nan 8.210 nan 0.000 0.466 246 S N 0.000 115.696 115.700 -0.007 0.000 2.498 246 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 246 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 246 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517