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 2h4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFXXXXXXX XXXSQNVFDI 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 0.000 176.403 176.300 0.171 0.000 1.140 1 M CA 0.000 55.401 55.300 0.169 0.000 0.988 1 M CB 0.000 32.775 32.600 0.292 0.000 1.302 2 K N 1.363 121.884 120.400 0.201 0.000 2.316 2 K HA 0.309 4.626 4.320 -0.006 0.000 0.289 2 K C 0.173 176.943 176.600 0.283 0.000 1.070 2 K CA -0.101 56.292 56.287 0.176 0.000 0.928 2 K CB 0.667 33.240 32.500 0.120 0.000 1.039 2 K HN 0.520 nan 8.250 nan 0.000 0.480 3 M N 3.079 122.788 119.600 0.181 0.000 2.510 3 M HA -0.036 4.441 4.480 -0.006 0.000 0.256 3 M C 1.584 178.007 176.300 0.205 0.000 1.132 3 M CA 0.839 56.243 55.300 0.174 0.000 1.105 3 M CB -0.511 32.105 32.600 0.026 0.000 1.375 3 M HN 0.650 nan 8.290 nan 0.000 0.477 4 K N 1.304 121.791 120.400 0.145 0.000 2.034 4 K HA -0.225 4.091 4.320 -0.006 0.000 0.214 4 K C 1.657 178.332 176.600 0.125 0.000 1.051 4 K CA 1.924 58.275 56.287 0.106 0.000 0.931 4 K CB 0.021 32.566 32.500 0.076 0.000 0.715 4 K HN 0.363 nan 8.250 nan 0.000 0.446 5 E N -0.572 119.732 120.200 0.173 0.000 2.110 5 E HA -0.202 4.144 4.350 -0.006 0.000 0.193 5 E C 1.911 178.636 176.600 0.209 0.000 0.988 5 E CA 1.241 57.741 56.400 0.167 0.000 0.804 5 E CB -0.203 29.601 29.700 0.173 0.000 0.745 5 E HN 0.349 nan 8.360 nan 0.000 0.458 6 F N 1.504 121.566 119.950 0.188 0.000 2.102 6 F HA -0.155 4.342 4.527 -0.050 0.000 0.298 6 F C 1.939 177.784 175.800 0.076 0.000 1.105 6 F CA 1.246 59.346 58.000 0.167 0.000 1.239 6 F CB -0.236 38.858 39.000 0.157 0.000 0.991 6 F HN -0.108 nan 8.300 nan 0.000 0.474 7 L N -0.027 121.149 121.223 -0.079 0.000 2.083 7 L HA -0.216 4.120 4.340 -0.006 0.000 0.209 7 L C 2.216 178.972 176.870 -0.192 0.000 1.083 7 L CA 1.364 56.081 54.840 -0.204 0.000 0.752 7 L CB -0.956 41.081 42.059 -0.036 0.000 0.899 7 L HN 0.080 nan 8.230 nan 0.000 0.433 8 D N 0.355 120.699 120.400 -0.093 0.000 2.092 8 D HA -0.172 4.465 4.640 -0.006 0.000 0.193 8 D C 2.430 178.669 176.300 -0.103 0.000 0.994 8 D CA 1.229 55.187 54.000 -0.070 0.000 0.828 8 D CB -0.290 40.499 40.800 -0.018 0.000 0.963 8 D HN 0.248 nan 8.370 nan 0.000 0.450 9 L N 0.151 121.305 121.223 -0.115 0.000 2.013 9 L HA -0.204 4.133 4.340 -0.006 0.000 0.212 9 L C 2.545 179.297 176.870 -0.197 0.000 1.073 9 L CA 0.720 55.488 54.840 -0.120 0.000 0.753 9 L CB -0.407 41.614 42.059 -0.063 0.000 0.890 9 L HN 0.086 nan 8.230 nan 0.000 0.432 10 L N -0.002 120.995 121.223 -0.377 0.000 2.056 10 L HA -0.169 4.167 4.340 -0.006 0.000 0.207 10 L C 2.237 178.990 176.870 -0.195 0.000 1.078 10 L CA 1.746 56.368 54.840 -0.362 0.000 0.749 10 L CB -0.597 41.095 42.059 -0.613 0.000 0.901 10 L HN 0.252 nan 8.230 nan 0.000 0.433 11 N N -0.225 118.374 118.700 -0.169 0.000 2.396 11 N HA -0.125 4.611 4.740 -0.006 0.000 0.180 11 N C 1.401 176.867 175.510 -0.073 0.000 1.028 11 N CA 1.099 54.089 53.050 -0.101 0.000 0.893 11 N CB -0.016 38.421 38.487 -0.083 0.000 0.967 11 N HN 0.578 nan 8.380 nan 0.000 0.440 12 E N 0.040 120.196 120.200 -0.073 0.000 2.474 12 E HA 0.065 4.411 4.350 -0.006 0.000 0.194 12 E C 0.136 176.709 176.600 -0.045 0.000 1.041 12 E CA -0.172 56.199 56.400 -0.050 0.000 0.874 12 E CB 0.380 30.055 29.700 -0.041 0.000 0.914 12 E HN -0.004 nan 8.360 nan 0.000 0.498 13 S N 1.056 116.723 115.700 -0.056 0.000 2.531 13 S HA 0.055 4.522 4.470 -0.006 0.000 0.279 13 S C 1.048 175.628 174.600 -0.034 0.000 1.305 13 S CA -0.383 57.791 58.200 -0.043 0.000 1.058 13 S CB 1.097 64.267 63.200 -0.050 0.000 0.899 13 S HN 0.226 nan 8.310 nan 0.000 0.493 14 R N 3.820 124.305 120.500 -0.025 0.000 2.073 14 R HA 0.164 4.501 4.340 -0.006 0.000 0.234 14 R C 0.161 176.449 176.300 -0.020 0.000 1.134 14 R CA 1.101 57.188 56.100 -0.021 0.000 0.952 14 R CB -0.036 30.254 30.300 -0.016 0.000 0.850 14 R HN 0.684 nan 8.270 nan 0.000 0.433 15 L N 0.923 122.134 121.223 -0.020 0.000 2.516 15 L HA 0.358 4.695 4.340 -0.006 0.000 0.267 15 L C -1.669 175.190 176.870 -0.019 0.000 0.957 15 L CA -0.505 54.324 54.840 -0.019 0.000 0.860 15 L CB 2.535 44.584 42.059 -0.017 0.000 1.265 15 L HN 0.032 nan 8.230 nan 0.000 0.403 16 T N 4.056 118.599 114.554 -0.018 0.000 2.812 16 T HA 0.582 4.929 4.350 -0.006 0.000 0.282 16 T C -0.555 174.137 174.700 -0.013 0.000 0.990 16 T CA -0.417 61.675 62.100 -0.013 0.000 0.960 16 T CB 1.715 70.576 68.868 -0.012 0.000 0.948 16 T HN 0.429 nan 8.240 nan 0.000 0.438 17 V N 0.803 120.708 119.914 -0.014 0.000 2.815 17 V HA 0.937 5.054 4.120 -0.006 0.000 0.314 17 V C -0.103 175.979 176.094 -0.021 0.000 1.064 17 V CA -0.723 61.561 62.300 -0.027 0.000 0.952 17 V CB 1.935 33.733 31.823 -0.041 0.000 1.020 17 V HN 0.777 nan 8.190 nan 0.000 0.439 18 T N 2.988 117.518 114.554 -0.039 0.000 2.856 18 T HA 0.685 5.031 4.350 -0.006 0.000 0.283 18 T C -1.272 173.382 174.700 -0.077 0.000 1.008 18 T CA -0.455 61.621 62.100 -0.041 0.000 0.997 18 T CB 1.248 70.101 68.868 -0.025 0.000 0.992 18 T HN 0.993 nan 8.240 nan 0.000 0.454 19 L N 5.319 126.497 121.223 -0.074 0.000 2.325 19 L HA 0.749 5.086 4.340 -0.006 0.000 0.281 19 L C 0.022 176.852 176.870 -0.067 0.000 1.004 19 L CA -0.081 54.705 54.840 -0.091 0.000 0.823 19 L CB 1.501 43.494 42.059 -0.110 0.000 1.236 19 L HN 0.840 nan 8.230 nan 0.000 0.415 20 T N 1.529 116.057 114.554 -0.043 0.000 2.912 20 T HA 0.965 5.312 4.350 -0.006 0.000 0.288 20 T C -0.015 174.687 174.700 0.002 0.000 1.030 20 T CA -0.152 61.959 62.100 0.018 0.000 1.020 20 T CB 1.771 70.749 68.868 0.183 0.000 1.056 20 T HN 0.829 nan 8.240 nan 0.000 0.480 21 G N -0.261 108.538 108.800 -0.002 0.000 3.222 21 G HA2 0.626 4.583 3.960 -0.006 0.000 0.263 21 G HA3 0.626 4.583 3.960 -0.006 0.000 0.263 21 G C 0.871 175.769 174.900 -0.003 0.000 1.312 21 G CA -0.392 44.705 45.100 -0.005 0.000 0.934 21 G HN 1.004 nan 8.290 nan 0.000 0.577 22 A N -0.851 121.963 122.820 -0.010 0.000 2.070 22 A HA 0.172 4.488 4.320 -0.006 0.000 0.220 22 A C 2.388 179.948 177.584 -0.041 0.000 1.159 22 A CA 2.266 54.286 52.037 -0.027 0.000 0.656 22 A CB -0.813 18.154 19.000 -0.055 0.000 0.800 22 A HN 1.232 nan 8.150 nan 0.000 0.453 23 G N -0.339 108.436 108.800 -0.042 0.000 2.471 23 G HA2 -0.146 3.810 3.960 -0.006 0.000 0.219 23 G HA3 -0.146 3.810 3.960 -0.006 0.000 0.219 23 G C 1.424 176.283 174.900 -0.069 0.000 1.125 23 G CA 0.882 45.950 45.100 -0.053 0.000 0.775 23 G HN 0.533 nan 8.290 nan 0.000 0.548 24 I N 0.041 120.563 120.570 -0.080 0.000 2.676 24 I HA -0.027 4.139 4.170 -0.006 0.000 0.259 24 I C 2.078 178.094 176.117 -0.168 0.000 1.194 24 I CA 0.823 62.027 61.300 -0.161 0.000 1.473 24 I CB 0.321 38.207 38.000 -0.191 0.000 1.096 24 I HN 0.091 nan 8.210 nan 0.000 0.443 25 S N -0.861 114.818 115.700 -0.035 0.000 2.520 25 S HA -0.033 4.434 4.470 -0.006 0.000 0.219 25 S C 1.759 176.371 174.600 0.020 0.000 1.028 25 S CA 0.747 58.986 58.200 0.065 0.000 0.921 25 S CB 0.152 63.404 63.200 0.088 0.000 0.844 25 S HN 0.626 nan 8.310 nan 0.000 0.495 26 T N 1.684 116.224 114.554 -0.024 0.000 2.685 26 T HA -0.090 4.257 4.350 -0.006 0.000 0.268 26 T C -0.855 173.835 174.700 -0.017 0.000 1.034 26 T CA 1.474 63.552 62.100 -0.036 0.000 1.149 26 T CB -2.048 66.788 68.868 -0.054 0.000 0.860 26 T HN 0.249 nan 8.240 nan 0.000 0.449 27 P HA 0.067 nan 4.420 nan 0.000 0.221 27 P C 1.295 178.604 177.300 0.016 0.000 1.145 27 P CA 0.895 63.993 63.100 -0.004 0.000 0.795 27 P CB -0.211 31.481 31.700 -0.013 0.000 0.775 28 S N -1.695 114.027 115.700 0.036 0.000 2.631 28 S HA 0.311 4.777 4.470 -0.006 0.000 0.217 28 S C 1.535 176.150 174.600 0.024 0.000 0.958 28 S CA 0.576 58.802 58.200 0.043 0.000 0.920 28 S CB -0.557 62.688 63.200 0.075 0.000 0.776 28 S HN 0.336 nan 8.310 nan 0.000 0.517 29 G N 1.615 110.423 108.800 0.013 0.000 2.157 29 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.239 29 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.239 29 G C -0.006 174.899 174.900 0.008 0.000 0.982 29 G CA -0.388 44.718 45.100 0.009 0.000 0.650 29 G HN 0.520 nan 8.290 nan 0.000 0.527 30 I N 2.885 123.456 120.570 0.002 0.000 2.301 30 I HA 0.318 4.485 4.170 -0.006 0.000 0.292 30 I C -1.550 174.501 176.117 -0.108 0.000 1.046 30 I CA -2.140 59.154 61.300 -0.011 0.000 1.282 30 I CB 1.232 39.245 38.000 0.023 0.000 1.409 30 I HN -0.050 nan 8.210 nan 0.000 0.484 31 P HA 0.178 nan 4.420 nan 0.000 0.281 31 P C -0.704 176.229 177.300 -0.611 0.000 1.281 31 P CA -0.584 62.334 63.100 -0.302 0.000 0.811 31 P CB 0.598 32.171 31.700 -0.212 0.000 1.154 32 D N -0.710 119.429 120.400 -0.435 0.000 2.548 32 D HA 0.054 4.691 4.640 -0.006 0.000 0.231 32 D C -0.714 175.210 176.300 -0.627 0.000 1.142 32 D CA 0.908 54.659 54.000 -0.415 0.000 0.866 32 D CB -0.155 40.550 40.800 -0.158 0.000 1.190 32 D HN 0.142 nan 8.370 nan 0.000 0.469 45 Q N 0.555 120.147 119.800 -0.346 0.000 2.858 45 Q HA -0.214 4.123 4.340 -0.006 0.000 0.191 45 Q C -0.051 175.762 176.000 -0.311 0.000 2.796 45 Q CA 2.113 57.755 55.803 -0.268 0.000 0.359 45 Q CB -1.846 26.795 28.738 -0.161 0.000 0.330 45 Q HN 0.545 nan 8.270 nan 0.000 0.511 46 N N 1.105 119.541 118.700 -0.441 0.000 2.485 46 N HA 0.061 4.798 4.740 -0.006 0.000 0.199 46 N C 1.332 176.507 175.510 -0.559 0.000 1.236 46 N CA 0.652 53.466 53.050 -0.392 0.000 0.852 46 N CB 0.122 38.445 38.487 -0.273 0.000 1.018 46 N HN 0.191 nan 8.380 nan 0.000 0.457 47 V N -0.430 119.073 119.914 -0.684 0.000 2.594 47 V HA -0.108 4.008 4.120 -0.006 0.000 0.253 47 V C 0.601 176.562 176.094 -0.222 0.000 1.069 47 V CA 1.392 63.278 62.300 -0.691 0.000 1.082 47 V CB -0.418 30.820 31.823 -0.974 0.000 0.680 47 V HN 0.114 nan 8.190 nan 0.000 0.469 48 F N -0.092 119.903 119.950 0.075 0.000 2.668 48 F HA 0.361 4.885 4.527 -0.004 0.000 0.297 48 F C 0.403 176.518 175.800 0.524 0.000 1.124 48 F CA -0.993 57.195 58.000 0.314 0.000 1.353 48 F CB 0.032 39.127 39.000 0.158 0.000 0.992 48 F HN 0.162 nan 8.300 nan 0.000 0.524 49 D N 0.277 120.982 120.400 0.508 0.000 2.256 49 D HA 0.080 4.717 4.640 -0.006 0.000 0.250 49 D C 1.506 178.002 176.300 0.327 0.000 1.093 49 D CA -0.121 54.130 54.000 0.419 0.000 0.882 49 D CB 1.592 42.545 40.800 0.256 0.000 1.185 49 D HN 0.011 nan 8.370 nan 0.000 0.437 50 I N 2.213 122.912 120.570 0.214 0.000 2.286 50 I HA -0.238 3.929 4.170 -0.006 0.000 0.248 50 I C 1.723 177.820 176.117 -0.034 0.000 1.115 50 I CA 1.484 62.724 61.300 -0.099 0.000 1.392 50 I CB -0.143 37.854 38.000 -0.005 0.000 1.065 50 I HN 0.403 nan 8.210 nan 0.000 0.418 51 D N -0.480 119.993 120.400 0.122 0.000 2.144 51 D HA -0.291 4.345 4.640 -0.006 0.000 0.200 51 D C 2.223 178.570 176.300 0.078 0.000 0.978 51 D CA 1.198 55.274 54.000 0.128 0.000 0.833 51 D CB -1.117 39.755 40.800 0.120 0.000 0.961 51 D HN 0.417 nan 8.370 nan 0.000 0.470 52 F N 0.673 120.629 119.950 0.011 0.000 2.134 52 F HA -0.106 4.417 4.527 -0.005 0.000 0.299 52 F C 2.144 177.915 175.800 -0.047 0.000 1.097 52 F CA 1.076 59.096 58.000 0.035 0.000 1.264 52 F CB -0.380 38.681 39.000 0.101 0.000 1.001 52 F HN -0.110 nan 8.300 nan 0.000 0.479 53 F N -0.082 119.773 119.950 -0.158 0.000 2.069 53 F HA -0.272 4.253 4.527 -0.005 0.000 0.298 53 F C 2.011 177.527 175.800 -0.474 0.000 1.113 53 F CA 1.873 59.573 58.000 -0.500 0.000 1.214 53 F CB -1.092 37.138 39.000 -1.283 0.000 0.978 53 F HN -0.007 nan 8.300 nan 0.000 0.474 54 Y N 0.259 120.320 120.300 -0.399 0.000 2.242 54 Y HA -0.153 4.393 4.550 -0.005 0.000 0.291 54 Y C 2.842 178.466 175.900 -0.461 0.000 1.137 54 Y CA 1.445 59.293 58.100 -0.420 0.000 1.181 54 Y CB -1.273 37.068 38.460 -0.198 0.000 0.989 54 Y HN 0.040 nan 8.280 nan 0.000 0.527 55 S N -1.500 113.985 115.700 -0.359 0.000 2.383 55 S HA -0.098 4.368 4.470 -0.006 0.000 0.227 55 S C 0.322 174.388 174.600 -0.890 0.000 1.026 55 S CA 1.128 58.945 58.200 -0.638 0.000 0.981 55 S CB -0.196 62.518 63.200 -0.811 0.000 0.818 55 S HN 0.465 nan 8.310 nan 0.000 0.472 56 H N -0.092 118.641 119.070 -0.561 0.000 2.439 56 H HA 0.245 4.797 4.556 -0.006 0.000 0.228 56 H C -2.255 172.793 175.328 -0.466 0.000 1.423 56 H CA -1.684 54.031 56.048 -0.556 0.000 1.386 56 H CB 0.452 29.705 29.762 -0.849 0.000 1.641 56 H HN 0.254 nan 8.280 nan 0.000 0.508 57 P HA -0.196 nan 4.420 nan 0.000 0.218 57 P C 1.571 178.953 177.300 0.137 0.000 1.149 57 P CA 1.228 64.103 63.100 -0.376 0.000 0.817 57 P CB 0.485 31.905 31.700 -0.466 0.000 0.785 58 E N 0.610 120.877 120.200 0.112 0.000 2.153 58 E HA -0.211 4.136 4.350 -0.006 0.000 0.194 58 E C 1.575 178.286 176.600 0.185 0.000 0.988 58 E CA 1.245 57.753 56.400 0.179 0.000 0.811 58 E CB -0.773 28.976 29.700 0.081 0.000 0.746 58 E HN 0.201 nan 8.360 nan 0.000 0.466 59 E N 0.369 120.658 120.200 0.147 0.000 2.076 59 E HA -0.059 4.287 4.350 -0.006 0.000 0.190 59 E C 1.854 178.627 176.600 0.288 0.000 0.979 59 E CA 0.571 57.091 56.400 0.199 0.000 0.807 59 E CB -0.599 29.237 29.700 0.227 0.000 0.761 59 E HN 0.372 nan 8.360 nan 0.000 0.454 60 F N 0.598 120.668 119.950 0.200 0.000 2.126 60 F HA -0.271 4.252 4.527 -0.006 0.000 0.299 60 F C 1.963 177.780 175.800 0.027 0.000 1.096 60 F CA 1.457 59.543 58.000 0.143 0.000 1.255 60 F CB -0.354 38.759 39.000 0.189 0.000 0.997 60 F HN -0.011 nan 8.300 nan 0.000 0.479 61 Y N 0.193 120.586 120.300 0.156 0.000 2.373 61 Y HA -0.045 4.501 4.550 -0.006 0.000 0.293 61 Y C 2.684 178.517 175.900 -0.111 0.000 1.129 61 Y CA 1.417 59.510 58.100 -0.011 0.000 1.226 61 Y CB -0.706 37.867 38.460 0.189 0.000 1.000 61 Y HN 0.049 nan 8.280 nan 0.000 0.549 62 R N -0.236 120.321 120.500 0.095 0.000 2.066 62 R HA -0.207 4.130 4.340 -0.006 0.000 0.232 62 R C 2.197 178.470 176.300 -0.046 0.000 1.131 62 R CA 1.689 57.815 56.100 0.043 0.000 0.955 62 R CB -0.752 29.593 30.300 0.075 0.000 0.851 62 R HN 0.340 nan 8.270 nan 0.000 0.432 63 F N 1.456 121.269 119.950 -0.229 0.000 2.095 63 F HA -0.180 4.343 4.527 -0.006 0.000 0.298 63 F C 2.085 177.587 175.800 -0.498 0.000 1.104 63 F CA 1.621 59.413 58.000 -0.346 0.000 1.232 63 F CB -0.659 38.082 39.000 -0.432 0.000 0.987 63 F HN 0.130 nan 8.300 nan 0.000 0.475 64 A N 0.609 122.863 122.820 -0.944 0.000 1.948 64 A HA -0.256 4.061 4.320 -0.006 0.000 0.220 64 A C 2.271 179.233 177.584 -1.037 0.000 1.177 64 A CA 2.011 53.293 52.037 -1.259 0.000 0.636 64 A CB -0.824 17.352 19.000 -1.375 0.000 0.815 64 A HN 0.517 nan 8.150 nan 0.000 0.449 65 K N -0.883 119.182 120.400 -0.557 0.000 2.160 65 K HA -0.188 4.129 4.320 -0.006 0.000 0.206 65 K C 2.216 178.719 176.600 -0.162 0.000 1.047 65 K CA 1.871 58.076 56.287 -0.137 0.000 0.930 65 K CB -0.177 32.324 32.500 0.002 0.000 0.720 65 K HN 0.714 nan 8.250 nan 0.000 0.450 66 E N 0.124 120.135 120.200 -0.314 0.000 2.162 66 E HA 0.048 4.394 4.350 -0.006 0.000 0.193 66 E C 1.871 178.269 176.600 -0.337 0.000 0.953 66 E CA 0.761 57.013 56.400 -0.247 0.000 0.849 66 E CB -0.394 29.204 29.700 -0.170 0.000 0.810 66 E HN 0.427 nan 8.360 nan 0.000 0.470 67 G N -0.983 107.351 108.800 -0.776 0.000 2.939 67 G HA2 0.277 4.233 3.960 -0.006 0.000 0.216 67 G HA3 0.277 4.233 3.960 -0.006 0.000 0.216 67 G C 1.296 175.877 174.900 -0.532 0.000 1.125 67 G CA 0.636 45.284 45.100 -0.753 0.000 0.766 67 G HN 0.324 nan 8.290 nan 0.000 0.541 68 I N -0.608 119.603 120.570 -0.599 0.000 3.650 68 I HA 0.271 4.437 4.170 -0.006 0.000 0.261 68 I C 1.916 178.009 176.117 -0.039 0.000 1.154 68 I CA 0.151 61.257 61.300 -0.325 0.000 1.418 68 I CB -0.914 36.795 38.000 -0.484 0.000 1.539 68 I HN -0.028 nan 8.210 nan 0.000 0.449 69 F N 2.193 122.098 119.950 -0.075 0.000 2.171 69 F HA -0.030 4.493 4.527 -0.006 0.000 0.300 69 F C -0.352 175.446 175.800 -0.004 0.000 1.090 69 F CA 0.948 58.942 58.000 -0.010 0.000 1.293 69 F CB -2.583 36.407 39.000 -0.016 0.000 1.013 69 F HN 0.147 nan 8.300 nan 0.000 0.486 70 P HA -0.147 nan 4.420 nan 0.000 0.225 70 P C 1.913 179.266 177.300 0.088 0.000 1.148 70 P CA 1.231 64.387 63.100 0.093 0.000 0.779 70 P CB -0.241 31.490 31.700 0.053 0.000 0.780 71 M N -1.170 118.493 119.600 0.105 0.000 2.143 71 M HA -0.190 4.287 4.480 -0.006 0.000 0.258 71 M C 1.856 178.205 176.300 0.082 0.000 1.071 71 M CA 1.797 57.157 55.300 0.101 0.000 1.088 71 M CB -1.008 31.668 32.600 0.126 0.000 1.360 71 M HN -0.003 nan 8.290 nan 0.000 0.404 72 L N -0.199 121.085 121.223 0.102 0.000 2.189 72 L HA -0.243 4.094 4.340 -0.006 0.000 0.214 72 L C 2.350 179.247 176.870 0.046 0.000 1.097 72 L CA 1.011 55.898 54.840 0.078 0.000 0.764 72 L CB -0.737 41.373 42.059 0.087 0.000 0.900 72 L HN 0.433 nan 8.230 nan 0.000 0.436 73 Q N -0.163 119.663 119.800 0.044 0.000 2.425 73 Q HA 0.207 4.544 4.340 -0.006 0.000 0.204 73 Q C 0.905 176.915 176.000 0.017 0.000 0.933 73 Q CA 0.353 56.172 55.803 0.027 0.000 0.939 73 Q CB -0.020 28.735 28.738 0.028 0.000 1.044 73 Q HN 0.406 nan 8.270 nan 0.000 0.513 74 A N 1.847 124.677 122.820 0.017 0.000 2.445 74 A HA 0.263 4.579 4.320 -0.006 0.000 0.242 74 A C -0.029 177.543 177.584 -0.019 0.000 1.075 74 A CA -0.048 51.991 52.037 0.004 0.000 0.777 74 A CB 0.372 19.376 19.000 0.007 0.000 1.013 74 A HN 0.062 nan 8.150 nan 0.000 0.493 75 K N 2.430 122.820 120.400 -0.017 0.000 2.203 75 K HA 0.480 4.796 4.320 -0.006 0.000 0.251 75 K C -2.743 173.830 176.600 -0.046 0.000 0.944 75 K CA -1.961 54.310 56.287 -0.028 0.000 0.829 75 K CB 1.433 33.931 32.500 -0.004 0.000 1.125 75 K HN 0.499 nan 8.250 nan 0.000 0.430 76 P HA -0.062 nan 4.420 nan 0.000 0.268 76 P C -1.215 176.160 177.300 0.124 0.000 1.205 76 P CA -0.082 62.962 63.100 -0.094 0.000 0.771 76 P CB 0.427 32.069 31.700 -0.098 0.000 0.858 77 N N 2.152 121.064 118.700 0.353 0.000 2.604 77 N HA 0.158 4.895 4.740 -0.006 0.000 0.297 77 N C 0.979 176.553 175.510 0.106 0.000 1.266 77 N CA -0.806 52.339 53.050 0.158 0.000 0.961 77 N CB -0.517 38.026 38.487 0.095 0.000 1.166 77 N HN 0.097 nan 8.380 nan 0.000 0.601 78 L N -0.641 120.606 121.223 0.039 0.000 2.081 78 L HA -0.077 4.259 4.340 -0.006 0.000 0.212 78 L C 2.162 179.036 176.870 0.006 0.000 1.080 78 L CA 2.193 57.044 54.840 0.018 0.000 0.754 78 L CB -1.208 40.849 42.059 -0.003 0.000 0.893 78 L HN 0.797 nan 8.230 nan 0.000 0.433 79 A N -1.454 121.342 122.820 -0.041 0.000 1.873 79 A HA -0.247 4.070 4.320 -0.006 0.000 0.215 79 A C 2.065 179.619 177.584 -0.051 0.000 1.186 79 A CA 1.827 53.824 52.037 -0.068 0.000 0.616 79 A CB -0.987 17.925 19.000 -0.146 0.000 0.823 79 A HN 0.651 nan 8.150 nan 0.000 0.442 80 H N -0.835 118.250 119.070 0.026 0.000 2.319 80 H HA -0.086 4.467 4.556 -0.005 0.000 0.299 80 H C 2.067 177.442 175.328 0.077 0.000 1.092 80 H CA 1.592 57.670 56.048 0.049 0.000 1.302 80 H CB -0.288 29.446 29.762 -0.048 0.000 1.373 80 H HN 0.239 nan 8.280 nan 0.000 0.497 81 V N 0.785 120.801 119.914 0.169 0.000 2.287 81 V HA -0.249 3.868 4.120 -0.006 0.000 0.248 81 V C 2.435 178.577 176.094 0.079 0.000 1.053 81 V CA 1.652 64.013 62.300 0.103 0.000 1.027 81 V CB -0.668 31.195 31.823 0.068 0.000 0.646 81 V HN 0.276 nan 8.190 nan 0.000 0.447 82 L N -0.152 121.109 121.223 0.063 0.000 2.043 82 L HA -0.201 4.136 4.340 -0.006 0.000 0.212 82 L C 2.207 179.121 176.870 0.074 0.000 1.075 82 L CA 1.976 56.847 54.840 0.052 0.000 0.752 82 L CB -0.597 41.483 42.059 0.035 0.000 0.891 82 L HN 0.236 nan 8.230 nan 0.000 0.432 83 L N -0.832 120.451 121.223 0.101 0.000 2.046 83 L HA -0.186 4.151 4.340 -0.006 0.000 0.208 83 L C 2.704 179.619 176.870 0.076 0.000 1.077 83 L CA 1.148 56.046 54.840 0.097 0.000 0.747 83 L CB -1.090 41.041 42.059 0.120 0.000 0.896 83 L HN 0.400 nan 8.230 nan 0.000 0.432 84 A N 0.363 123.237 122.820 0.089 0.000 1.883 84 A HA -0.241 4.076 4.320 -0.006 0.000 0.217 84 A C 2.358 179.968 177.584 0.043 0.000 1.186 84 A CA 1.868 53.943 52.037 0.063 0.000 0.624 84 A CB -0.407 18.635 19.000 0.069 0.000 0.822 84 A HN 0.316 nan 8.150 nan 0.000 0.444 85 K N -0.490 119.936 120.400 0.043 0.000 2.057 85 K HA -0.058 4.259 4.320 -0.006 0.000 0.207 85 K C 1.869 178.484 176.600 0.025 0.000 1.049 85 K CA 1.443 57.748 56.287 0.029 0.000 0.931 85 K CB -0.382 32.134 32.500 0.026 0.000 0.714 85 K HN 0.492 nan 8.250 nan 0.000 0.440 86 L N 0.695 121.938 121.223 0.034 0.000 2.093 86 L HA -0.160 4.177 4.340 -0.006 0.000 0.208 86 L C 2.594 179.474 176.870 0.018 0.000 1.085 86 L CA 1.117 55.975 54.840 0.029 0.000 0.755 86 L CB -0.401 41.688 42.059 0.050 0.000 0.904 86 L HN 0.303 nan 8.230 nan 0.000 0.435 87 E N 0.649 120.861 120.200 0.019 0.000 2.051 87 E HA -0.307 4.040 4.350 -0.006 0.000 0.192 87 E C 2.029 178.632 176.600 0.006 0.000 0.991 87 E CA 1.573 57.978 56.400 0.009 0.000 0.799 87 E CB 0.117 29.822 29.700 0.008 0.000 0.748 87 E HN 0.344 nan 8.360 nan 0.000 0.449 88 E N 1.017 121.223 120.200 0.009 0.000 2.160 88 E HA -0.173 4.174 4.350 -0.006 0.000 0.195 88 E C 1.396 177.997 176.600 0.002 0.000 0.991 88 E CA 1.444 57.848 56.400 0.006 0.000 0.810 88 E CB 0.005 29.710 29.700 0.009 0.000 0.742 88 E HN 0.124 nan 8.360 nan 0.000 0.466 89 K N -1.050 119.351 120.400 0.002 0.000 2.487 89 K HA 0.131 4.448 4.320 -0.006 0.000 0.192 89 K C 0.847 177.443 176.600 -0.007 0.000 1.027 89 K CA 0.457 56.742 56.287 -0.003 0.000 1.054 89 K CB 0.133 32.631 32.500 -0.004 0.000 0.824 89 K HN 0.308 nan 8.250 nan 0.000 0.510 90 G N 1.283 110.079 108.800 -0.006 0.000 2.153 90 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.252 90 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.252 90 G C 0.530 175.422 174.900 -0.014 0.000 0.994 90 G CA 0.138 45.232 45.100 -0.010 0.000 0.698 90 G HN 0.319 nan 8.290 nan 0.000 0.521 91 L N -0.396 120.820 121.223 -0.012 0.000 2.590 91 L HA 0.460 4.797 4.340 -0.006 0.000 0.227 91 L C 1.279 178.142 176.870 -0.011 0.000 1.099 91 L CA 0.480 55.309 54.840 -0.018 0.000 0.872 91 L CB 0.208 42.254 42.059 -0.022 0.000 1.088 91 L HN 0.560 nan 8.230 nan 0.000 0.479 92 I N -4.804 115.764 120.570 -0.003 0.000 2.582 92 I HA 0.400 4.566 4.170 -0.006 0.000 0.292 92 I C 0.653 176.763 176.117 -0.012 0.000 1.066 92 I CA -0.604 60.694 61.300 -0.003 0.000 1.053 92 I CB 2.207 40.212 38.000 0.009 0.000 1.241 92 I HN -0.231 nan 8.210 nan 0.000 0.421 93 E N 4.869 125.059 120.200 -0.018 0.000 2.122 93 E HA 0.387 4.734 4.350 -0.006 0.000 0.190 93 E C 0.224 176.806 176.600 -0.029 0.000 0.977 93 E CA 1.253 57.640 56.400 -0.022 0.000 0.820 93 E CB 0.361 30.047 29.700 -0.022 0.000 0.770 93 E HN 0.897 nan 8.360 nan 0.000 0.462 94 A N -0.843 121.954 122.820 -0.039 0.000 2.605 94 A HA 0.574 4.890 4.320 -0.006 0.000 0.294 94 A C -1.593 175.939 177.584 -0.087 0.000 1.062 94 A CA -0.605 51.397 52.037 -0.057 0.000 0.682 94 A CB 1.588 20.555 19.000 -0.055 0.000 1.278 94 A HN -0.052 nan 8.150 nan 0.000 0.410 95 V N 2.174 122.010 119.914 -0.130 0.000 2.370 95 V HA 0.403 4.520 4.120 -0.006 0.000 0.283 95 V C -0.305 175.679 176.094 -0.184 0.000 1.023 95 V CA -0.105 62.064 62.300 -0.218 0.000 0.857 95 V CB 0.991 32.549 31.823 -0.442 0.000 0.985 95 V HN 0.628 nan 8.190 nan 0.000 0.443 96 I N 4.187 124.663 120.570 -0.156 0.000 2.315 96 I HA 0.439 4.605 4.170 -0.006 0.000 0.291 96 I C 0.309 176.340 176.117 -0.143 0.000 1.006 96 I CA 0.174 61.392 61.300 -0.136 0.000 1.265 96 I CB 1.655 39.585 38.000 -0.118 0.000 1.387 96 I HN 0.568 nan 8.210 nan 0.000 0.475 97 T N 4.417 118.892 114.554 -0.131 0.000 2.876 97 T HA 0.279 4.625 4.350 -0.006 0.000 0.289 97 T C 0.394 174.975 174.700 -0.197 0.000 1.014 97 T CA -0.418 61.629 62.100 -0.089 0.000 0.986 97 T CB 1.605 70.513 68.868 0.066 0.000 1.021 97 T HN 0.657 nan 8.240 nan 0.000 0.458 98 Q N 1.858 121.526 119.800 -0.220 0.000 2.425 98 Q HA 0.159 4.496 4.340 -0.006 0.000 0.204 98 Q C 0.038 175.973 176.000 -0.108 0.000 0.933 98 Q CA 0.064 55.633 55.803 -0.391 0.000 0.939 98 Q CB 0.254 28.859 28.738 -0.222 0.000 1.044 98 Q HN 0.454 nan 8.270 nan 0.000 0.513 99 N N 1.206 119.889 118.700 -0.028 0.000 2.529 99 N HA 0.100 4.837 4.740 -0.006 0.000 0.278 99 N C 0.710 176.232 175.510 0.020 0.000 1.146 99 N CA 0.001 53.065 53.050 0.023 0.000 0.980 99 N CB 0.995 39.512 38.487 0.050 0.000 1.124 99 N HN 0.201 nan 8.380 nan 0.000 0.458 100 I N -1.950 118.632 120.570 0.020 0.000 3.883 100 I HA 0.152 4.319 4.170 -0.006 0.000 0.326 100 I C 0.643 176.783 176.117 0.038 0.000 1.283 100 I CA 0.022 61.333 61.300 0.018 0.000 1.161 100 I CB -0.096 37.898 38.000 -0.011 0.000 1.012 100 I HN 0.218 nan 8.210 nan 0.000 0.421 101 D N 0.758 121.178 120.400 0.034 0.000 2.349 101 D HA -0.097 4.540 4.640 -0.006 0.000 0.224 101 D C 1.096 177.388 176.300 -0.012 0.000 1.029 101 D CA -0.055 53.959 54.000 0.024 0.000 0.879 101 D CB -0.164 40.642 40.800 0.011 0.000 0.906 101 D HN 0.207 nan 8.370 nan 0.000 0.528 102 R N -0.658 119.839 120.500 -0.005 0.000 3.946 102 R HA -0.185 4.152 4.340 -0.006 0.000 0.329 102 R C 0.896 177.146 176.300 -0.084 0.000 1.209 102 R CA 0.685 56.778 56.100 -0.010 0.000 0.909 102 R CB -2.257 28.050 30.300 0.012 0.000 1.355 102 R HN 0.393 nan 8.270 nan 0.000 0.539 103 L N -0.612 120.481 121.223 -0.216 0.000 2.291 103 L HA -0.084 4.252 4.340 -0.006 0.000 0.214 103 L C 2.360 178.968 176.870 -0.437 0.000 1.120 103 L CA 0.852 55.416 54.840 -0.460 0.000 0.799 103 L CB -0.385 41.154 42.059 -0.868 0.000 0.925 103 L HN 0.270 nan 8.230 nan 0.000 0.446 104 H N 0.086 119.073 119.070 -0.137 0.000 2.357 104 H HA -0.134 4.416 4.556 -0.009 0.000 0.301 104 H C 2.234 177.551 175.328 -0.019 0.000 1.082 104 H CA 1.438 57.479 56.048 -0.012 0.000 1.342 104 H CB 0.036 29.825 29.762 0.046 0.000 1.389 104 H HN 0.357 nan 8.280 nan 0.000 0.511 105 Q N 0.542 120.400 119.800 0.098 0.000 2.119 105 Q HA -0.032 4.305 4.340 -0.006 0.000 0.201 105 Q C 2.369 178.379 176.000 0.017 0.000 0.972 105 Q CA 0.781 56.613 55.803 0.049 0.000 0.847 105 Q CB -0.069 28.691 28.738 0.037 0.000 0.903 105 Q HN 0.308 nan 8.270 nan 0.000 0.433 106 R N -0.089 120.399 120.500 -0.021 0.000 2.152 106 R HA -0.031 4.306 4.340 -0.006 0.000 0.232 106 R C 1.772 178.059 176.300 -0.022 0.000 1.117 106 R CA 1.152 57.231 56.100 -0.035 0.000 0.981 106 R CB -0.223 30.032 30.300 -0.075 0.000 0.870 106 R HN 0.218 nan 8.270 nan 0.000 0.451 107 A N -0.409 122.405 122.820 -0.010 0.000 2.178 107 A HA 0.248 4.565 4.320 -0.006 0.000 0.211 107 A C 1.405 179.019 177.584 0.050 0.000 1.157 107 A CA 0.834 52.890 52.037 0.032 0.000 0.780 107 A CB 0.324 19.378 19.000 0.090 0.000 0.828 107 A HN 0.422 nan 8.150 nan 0.000 0.476 108 G N -1.268 107.559 108.800 0.044 0.000 2.184 108 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.206 108 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.206 108 G C 0.262 175.189 174.900 0.044 0.000 0.995 108 G CA 0.130 45.252 45.100 0.038 0.000 0.651 108 G HN 0.537 nan 8.290 nan 0.000 0.511 109 S N 0.313 116.051 115.700 0.064 0.000 2.537 109 S HA 0.317 4.784 4.470 -0.006 0.000 0.286 109 S C 1.397 176.013 174.600 0.027 0.000 1.299 109 S CA 0.439 58.669 58.200 0.049 0.000 1.067 109 S CB 1.469 64.707 63.200 0.062 0.000 0.864 109 S HN 0.473 nan 8.310 nan 0.000 0.494 110 K N 1.440 121.847 120.400 0.012 0.000 2.202 110 K HA 0.071 4.388 4.320 -0.006 0.000 0.201 110 K C 0.444 177.042 176.600 -0.004 0.000 1.051 110 K CA 0.541 56.832 56.287 0.005 0.000 0.977 110 K CB 0.111 32.612 32.500 0.003 0.000 0.792 110 K HN 0.177 nan 8.250 nan 0.000 0.469 111 K N 1.898 122.289 120.400 -0.015 0.000 2.414 111 K HA 0.198 4.515 4.320 -0.006 0.000 0.251 111 K C -1.584 174.987 176.600 -0.048 0.000 1.037 111 K CA -0.333 55.938 56.287 -0.027 0.000 0.980 111 K CB 0.918 33.401 32.500 -0.028 0.000 1.280 111 K HN -0.232 nan 8.250 nan 0.000 0.451 112 V N 6.121 126.010 119.914 -0.042 0.000 2.444 112 V HA 0.490 4.607 4.120 -0.006 0.000 0.294 112 V C -0.195 175.869 176.094 -0.050 0.000 1.022 112 V CA -0.809 61.453 62.300 -0.062 0.000 0.850 112 V CB 1.493 33.302 31.823 -0.024 0.000 0.992 112 V HN 0.573 nan 8.190 nan 0.000 0.426 113 I N 3.960 124.488 120.570 -0.070 0.000 2.307 113 I HA 0.351 4.517 4.170 -0.006 0.000 0.289 113 I C 0.340 176.415 176.117 -0.071 0.000 1.021 113 I CA -0.186 61.077 61.300 -0.061 0.000 1.224 113 I CB 1.205 39.166 38.000 -0.066 0.000 1.376 113 I HN 0.614 nan 8.210 nan 0.000 0.470 114 E N 6.545 126.714 120.200 -0.051 0.000 2.001 114 E HA 0.187 4.533 4.350 -0.006 0.000 0.279 114 E C 0.677 177.229 176.600 -0.079 0.000 1.045 114 E CA -0.185 56.181 56.400 -0.056 0.000 0.833 114 E CB 1.029 30.717 29.700 -0.019 0.000 1.077 114 E HN 0.644 nan 8.360 nan 0.000 0.397 115 L N 1.708 122.831 121.223 -0.167 0.000 2.217 115 L HA -0.103 4.233 4.340 -0.006 0.000 0.211 115 L C 1.226 178.081 176.870 -0.024 0.000 1.107 115 L CA 1.072 55.810 54.840 -0.171 0.000 0.783 115 L CB -0.157 41.691 42.059 -0.352 0.000 0.919 115 L HN 0.606 nan 8.230 nan 0.000 0.442 116 H N -1.188 117.828 119.070 -0.090 0.000 2.581 116 H HA 0.328 4.882 4.556 -0.004 0.000 0.275 116 H C 1.091 176.341 175.328 -0.130 0.000 1.126 116 H CA -0.113 55.852 56.048 -0.139 0.000 1.097 116 H CB 0.580 30.222 29.762 -0.200 0.000 1.626 116 H HN 0.336 nan 8.280 nan 0.000 0.565 117 G N 2.141 110.955 108.800 0.024 0.000 2.512 117 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.240 117 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.240 117 G C -0.601 174.297 174.900 -0.003 0.000 1.246 117 G CA -0.196 44.905 45.100 0.002 0.000 0.919 117 G HN 0.697 nan 8.290 nan 0.000 0.577 118 N N -2.839 115.855 118.700 -0.009 0.000 2.859 118 N HA 0.522 5.259 4.740 -0.006 0.000 0.250 118 N C 0.504 176.027 175.510 0.022 0.000 1.341 118 N CA 0.132 53.191 53.050 0.015 0.000 0.881 118 N CB 1.365 39.873 38.487 0.035 0.000 1.516 118 N HN 1.500 nan 8.380 nan 0.000 0.503 119 V N -2.832 117.125 119.914 0.072 0.000 3.217 119 V HA 0.116 4.233 4.120 -0.006 0.000 0.264 119 V C 1.123 177.357 176.094 0.233 0.000 1.135 119 V CA 1.162 63.550 62.300 0.147 0.000 1.142 119 V CB -0.918 31.016 31.823 0.184 0.000 0.754 119 V HN 0.743 nan 8.190 nan 0.000 0.484 120 E N 0.552 120.860 120.200 0.180 0.000 2.276 120 E HA 0.106 4.452 4.350 -0.006 0.000 0.193 120 E C 0.382 177.160 176.600 0.296 0.000 0.983 120 E CA 0.282 56.817 56.400 0.225 0.000 0.861 120 E CB 0.253 30.038 29.700 0.142 0.000 0.817 120 E HN 0.732 nan 8.360 nan 0.000 0.485 121 E N -0.016 120.311 120.200 0.212 0.000 2.191 121 E HA 0.392 4.738 4.350 -0.006 0.000 0.278 121 E C -1.235 175.471 176.600 0.177 0.000 0.972 121 E CA -0.324 56.221 56.400 0.241 0.000 0.804 121 E CB 1.335 31.134 29.700 0.166 0.000 1.110 121 E HN 0.012 nan 8.360 nan 0.000 0.394 122 Y N 0.941 121.411 120.300 0.284 0.000 2.605 122 Y HA 0.489 5.036 4.550 -0.006 0.000 0.343 122 Y C -0.922 175.232 175.900 0.423 0.000 1.036 122 Y CA -0.944 57.331 58.100 0.291 0.000 1.065 122 Y CB 1.789 40.414 38.460 0.277 0.000 1.288 122 Y HN 0.507 nan 8.280 nan 0.000 0.481 123 Y N -1.392 119.143 120.300 0.391 0.000 2.565 123 Y HA 0.484 5.030 4.550 -0.006 0.000 0.330 123 Y C -1.065 175.018 175.900 0.306 0.000 1.150 123 Y CA -2.070 56.237 58.100 0.344 0.000 1.055 123 Y CB 0.143 38.731 38.460 0.214 0.000 1.337 123 Y HN 0.788 nan 8.280 nan 0.000 0.457 124 C N 4.650 124.231 119.300 0.468 0.000 2.648 124 C HA 0.278 4.735 4.460 -0.006 0.000 0.415 124 C C 2.105 177.304 174.990 0.347 0.000 1.366 124 C CA 0.417 59.620 59.018 0.307 0.000 1.756 124 C CB -0.650 27.267 27.740 0.295 0.000 2.549 124 C HN 1.090 nan 8.230 nan 0.000 0.597 125 V N 5.008 125.062 119.914 0.234 0.000 2.469 125 V HA -0.120 3.997 4.120 -0.006 0.000 0.251 125 V C 2.369 178.603 176.094 0.233 0.000 1.064 125 V CA 2.295 64.756 62.300 0.269 0.000 1.066 125 V CB -0.974 30.999 31.823 0.250 0.000 0.667 125 V HN 0.955 nan 8.190 nan 0.000 0.461 126 R N 1.422 122.027 120.500 0.175 0.000 2.048 126 R HA 0.058 4.395 4.340 -0.006 0.000 0.221 126 R C 2.245 178.620 176.300 0.125 0.000 1.174 126 R CA 2.221 58.393 56.100 0.121 0.000 0.971 126 R CB -1.356 28.994 30.300 0.083 0.000 0.863 126 R HN 0.771 nan 8.270 nan 0.000 0.439 127 C N 0.007 119.390 119.300 0.139 0.000 2.673 127 C HA 0.421 4.878 4.460 -0.006 0.000 0.264 127 C C 0.337 175.408 174.990 0.134 0.000 1.304 127 C CA 0.152 59.241 59.018 0.119 0.000 1.727 127 C CB -0.621 27.182 27.740 0.105 0.000 1.932 127 C HN 0.709 nan 8.230 nan 0.000 0.563 128 E N -0.078 120.246 120.200 0.206 0.000 3.286 128 E HA -0.259 4.088 4.350 -0.006 0.000 0.292 128 E C 0.146 176.865 176.600 0.199 0.000 0.928 128 E CA 0.822 57.352 56.400 0.217 0.000 0.982 128 E CB -1.334 28.403 29.700 0.061 0.000 1.500 128 E HN 0.854 nan 8.360 nan 0.000 0.441 129 K N 2.103 122.636 120.400 0.221 0.000 2.472 129 K HA 0.025 4.342 4.320 -0.006 0.000 0.280 129 K C -0.128 176.608 176.600 0.226 0.000 1.028 129 K CA 0.430 56.815 56.287 0.164 0.000 1.045 129 K CB 0.500 33.107 32.500 0.178 0.000 0.902 129 K HN -0.013 nan 8.250 nan 0.000 0.478 130 K N 3.307 123.754 120.400 0.079 0.000 2.270 130 K HA 0.128 4.445 4.320 -0.006 0.000 0.276 130 K C -0.914 175.643 176.600 -0.072 0.000 1.023 130 K CA 0.006 56.368 56.287 0.125 0.000 0.955 130 K CB 0.536 33.075 32.500 0.065 0.000 0.975 130 K HN 0.394 nan 8.250 nan 0.000 0.471 131 Y N -0.433 119.993 120.300 0.210 0.000 2.553 131 Y HA 0.162 4.708 4.550 -0.006 0.000 0.347 131 Y C 0.504 176.529 175.900 0.209 0.000 1.019 131 Y CA -0.890 57.310 58.100 0.167 0.000 1.032 131 Y CB 2.167 40.718 38.460 0.152 0.000 1.284 131 Y HN 0.662 nan 8.280 nan 0.000 0.466 132 T N -2.175 112.541 114.554 0.270 0.000 2.881 132 T HA 0.221 4.568 4.350 -0.006 0.000 0.278 132 T C 0.953 175.757 174.700 0.173 0.000 0.982 132 T CA -0.496 61.741 62.100 0.227 0.000 0.989 132 T CB 1.407 70.347 68.868 0.118 0.000 1.058 132 T HN 0.565 nan 8.240 nan 0.000 0.529 133 V N 0.852 120.895 119.914 0.215 0.000 2.469 133 V HA -0.136 3.981 4.120 -0.006 0.000 0.251 133 V C 2.324 178.305 176.094 -0.187 0.000 1.064 133 V CA 2.135 64.465 62.300 0.050 0.000 1.066 133 V CB -0.883 31.102 31.823 0.271 0.000 0.667 133 V HN 0.976 nan 8.190 nan 0.000 0.461 134 E N -0.829 119.314 120.200 -0.096 0.000 2.285 134 E HA -0.134 4.212 4.350 -0.006 0.000 0.194 134 E C 1.798 178.319 176.600 -0.131 0.000 0.997 134 E CA 0.930 57.243 56.400 -0.144 0.000 0.845 134 E CB -0.078 29.574 29.700 -0.080 0.000 0.782 134 E HN 0.636 nan 8.360 nan 0.000 0.491 135 D N 0.536 120.898 120.400 -0.063 0.000 2.084 135 D HA -0.140 4.497 4.640 -0.006 0.000 0.194 135 D C 2.064 178.292 176.300 -0.119 0.000 0.990 135 D CA 0.916 54.909 54.000 -0.012 0.000 0.826 135 D CB -0.262 40.642 40.800 0.173 0.000 0.971 135 D HN 0.007 nan 8.370 nan 0.000 0.453 136 V N 1.233 121.000 119.914 -0.245 0.000 2.343 136 V HA -0.211 3.905 4.120 -0.006 0.000 0.247 136 V C 2.538 178.425 176.094 -0.346 0.000 1.051 136 V CA 1.082 63.156 62.300 -0.376 0.000 1.036 136 V CB -0.381 31.039 31.823 -0.672 0.000 0.654 136 V HN 0.187 nan 8.190 nan 0.000 0.451 137 I N -0.142 120.147 120.570 -0.469 0.000 2.208 137 I HA -0.277 3.890 4.170 -0.006 0.000 0.245 137 I C 2.607 178.581 176.117 -0.239 0.000 1.097 137 I CA 1.620 62.633 61.300 -0.478 0.000 1.363 137 I CB -0.409 37.225 38.000 -0.610 0.000 1.051 137 I HN 0.243 nan 8.210 nan 0.000 0.413 138 K N 1.644 121.932 120.400 -0.187 0.000 2.032 138 K HA -0.181 4.136 4.320 -0.006 0.000 0.209 138 K C 1.950 178.488 176.600 -0.103 0.000 1.048 138 K CA 1.701 57.920 56.287 -0.113 0.000 0.927 138 K CB -0.177 32.278 32.500 -0.076 0.000 0.712 138 K HN 0.175 nan 8.250 nan 0.000 0.441 139 K N -0.042 120.280 120.400 -0.129 0.000 2.097 139 K HA -0.039 4.278 4.320 -0.006 0.000 0.206 139 K C 1.858 178.385 176.600 -0.122 0.000 1.049 139 K CA 1.213 57.423 56.287 -0.128 0.000 0.933 139 K CB -0.137 32.255 32.500 -0.180 0.000 0.717 139 K HN 0.138 nan 8.250 nan 0.000 0.442 140 L N 0.972 122.118 121.223 -0.128 0.000 2.549 140 L HA -0.114 4.222 4.340 -0.006 0.000 0.229 140 L C 1.734 178.582 176.870 -0.037 0.000 1.158 140 L CA 0.728 55.524 54.840 -0.074 0.000 0.842 140 L CB -0.252 41.804 42.059 -0.004 0.000 0.952 140 L HN 0.220 nan 8.230 nan 0.000 0.452 141 E N -0.285 119.886 120.200 -0.049 0.000 2.158 141 E HA -0.125 4.222 4.350 -0.006 0.000 0.191 141 E C 1.937 178.522 176.600 -0.026 0.000 0.982 141 E CA 1.363 57.744 56.400 -0.031 0.000 0.823 141 E CB 0.165 29.842 29.700 -0.037 0.000 0.766 141 E HN 0.447 nan 8.360 nan 0.000 0.468 142 S N -1.069 114.610 115.700 -0.035 0.000 2.559 142 S HA 0.207 4.673 4.470 -0.006 0.000 0.226 142 S C 0.331 174.913 174.600 -0.031 0.000 1.000 142 S CA -0.490 57.692 58.200 -0.029 0.000 0.948 142 S CB 0.989 64.171 63.200 -0.029 0.000 0.870 142 S HN 0.015 nan 8.310 nan 0.000 0.497 143 S N 0.943 116.620 115.700 -0.038 0.000 2.565 143 S HA 0.393 4.860 4.470 -0.006 0.000 0.269 143 S C -0.901 173.677 174.600 -0.037 0.000 1.153 143 S CA -0.169 58.007 58.200 -0.040 0.000 0.835 143 S CB 1.332 64.498 63.200 -0.058 0.000 1.122 143 S HN 0.241 nan 8.310 nan 0.000 0.462 144 D N 1.038 121.424 120.400 -0.022 0.000 2.348 144 D HA 0.090 4.727 4.640 -0.006 0.000 0.211 144 D C 0.720 177.019 176.300 -0.001 0.000 0.998 144 D CA 0.678 54.682 54.000 0.006 0.000 0.873 144 D CB -0.188 40.628 40.800 0.026 0.000 0.925 144 D HN 0.554 nan 8.370 nan 0.000 0.524 145 V N -2.834 117.042 119.914 -0.064 0.000 2.709 145 V HA 0.586 4.702 4.120 -0.006 0.000 0.308 145 V C -3.015 172.947 176.094 -0.220 0.000 1.062 145 V CA -2.318 59.904 62.300 -0.131 0.000 0.901 145 V CB 2.132 33.932 31.823 -0.037 0.000 1.003 145 V HN -0.194 nan 8.190 nan 0.000 0.425 146 P HA 0.451 nan 4.420 nan 0.000 0.282 146 P C -0.956 176.214 177.300 -0.217 0.000 1.262 146 P CA -0.076 62.832 63.100 -0.320 0.000 0.773 146 P CB 1.262 32.699 31.700 -0.438 0.000 0.879 147 L N 2.994 124.103 121.223 -0.190 0.000 2.346 147 L HA 0.406 4.743 4.340 -0.006 0.000 0.274 147 L C 0.890 177.665 176.870 -0.158 0.000 1.007 147 L CA -1.115 53.647 54.840 -0.131 0.000 0.818 147 L CB 2.099 44.115 42.059 -0.071 0.000 1.284 147 L HN 0.437 nan 8.230 nan 0.000 0.424 148 C N 1.763 121.013 119.300 -0.084 0.000 2.657 148 C HA -0.001 4.455 4.460 -0.006 0.000 0.420 148 C C 1.641 176.682 174.990 0.085 0.000 1.323 148 C CA -0.234 58.797 59.018 0.022 0.000 1.894 148 C CB -0.096 27.715 27.740 0.119 0.000 2.681 148 C HN 0.828 nan 8.230 nan 0.000 0.613 149 D N 1.841 122.363 120.400 0.204 0.000 2.249 149 D HA -0.039 4.598 4.640 -0.006 0.000 0.205 149 D C 1.328 177.695 176.300 0.111 0.000 0.962 149 D CA 1.258 55.351 54.000 0.154 0.000 0.860 149 D CB 0.053 40.972 40.800 0.198 0.000 0.955 149 D HN 0.671 nan 8.370 nan 0.000 0.505 150 D N -0.173 120.304 120.400 0.128 0.000 2.146 150 D HA -0.061 4.576 4.640 -0.006 0.000 0.209 150 D C 2.053 178.395 176.300 0.070 0.000 0.973 150 D CA 0.883 54.935 54.000 0.088 0.000 0.860 150 D CB -0.207 40.647 40.800 0.090 0.000 1.015 150 D HN 0.305 nan 8.370 nan 0.000 0.465 151 C N -0.990 118.356 119.300 0.077 0.000 3.183 151 C HA 0.439 4.896 4.460 -0.006 0.000 0.285 151 C C 0.857 175.874 174.990 0.044 0.000 1.313 151 C CA -0.460 58.592 59.018 0.057 0.000 1.711 151 C CB -0.984 26.793 27.740 0.061 0.000 2.135 151 C HN 0.265 nan 8.230 nan 0.000 0.651 152 N N 0.995 119.722 118.700 0.044 0.000 2.778 152 N HA -0.165 4.572 4.740 -0.006 0.000 0.249 152 N C 0.002 175.521 175.510 0.015 0.000 1.069 152 N CA 1.058 54.120 53.050 0.021 0.000 0.831 152 N CB -1.454 37.041 38.487 0.012 0.000 1.142 152 N HN 0.774 nan 8.380 nan 0.000 0.573 153 S N -0.292 115.428 115.700 0.034 0.000 2.624 153 S HA 0.365 4.832 4.470 -0.006 0.000 0.263 153 S C 0.260 174.881 174.600 0.035 0.000 1.287 153 S CA -0.712 57.511 58.200 0.037 0.000 0.990 153 S CB 1.140 64.376 63.200 0.060 0.000 0.950 153 S HN 0.355 nan 8.310 nan 0.000 0.561 154 L N 1.885 123.138 121.223 0.050 0.000 2.455 154 L HA 0.324 4.660 4.340 -0.006 0.000 0.272 154 L C -0.714 176.219 176.870 0.105 0.000 1.174 154 L CA 0.422 55.301 54.840 0.064 0.000 0.869 154 L CB -0.340 41.769 42.059 0.083 0.000 1.130 154 L HN 0.483 nan 8.230 nan 0.000 0.474 155 I N 5.899 126.509 120.570 0.067 0.000 2.416 155 I HA 0.311 4.478 4.170 -0.006 0.000 0.288 155 I C 0.305 176.634 176.117 0.353 0.000 1.051 155 I CA -0.177 61.187 61.300 0.107 0.000 1.375 155 I CB 0.449 38.383 38.000 -0.111 0.000 1.407 155 I HN 0.702 nan 8.210 nan 0.000 0.516 156 R N 7.578 128.210 120.500 0.220 0.000 2.803 156 R HA 0.683 5.019 4.340 -0.006 0.000 0.276 156 R C -2.965 173.228 176.300 -0.178 0.000 0.978 156 R CA -2.041 54.130 56.100 0.119 0.000 0.939 156 R CB 1.353 31.534 30.300 -0.198 0.000 1.179 156 R HN 0.175 nan 8.270 nan 0.000 0.472 157 P HA 0.005 nan 4.420 nan 0.000 0.275 157 P C -0.853 176.171 177.300 -0.459 0.000 1.228 157 P CA -0.363 62.236 63.100 -0.836 0.000 0.786 157 P CB 0.608 31.972 31.700 -0.560 0.000 0.927 158 N N 2.561 121.098 118.700 -0.272 0.000 3.243 158 N HA 0.156 4.892 4.740 -0.006 0.000 0.310 158 N C -0.579 174.904 175.510 -0.044 0.000 1.313 158 N CA -0.010 53.079 53.050 0.065 0.000 1.204 158 N CB -1.222 37.387 38.487 0.204 0.000 1.483 158 N HN 0.350 nan 8.380 nan 0.000 0.553 159 I N 0.040 120.525 120.570 -0.142 0.000 2.603 159 I HA 0.274 4.441 4.170 -0.006 0.000 0.300 159 I C -0.139 175.858 176.117 -0.199 0.000 1.017 159 I CA -1.285 59.883 61.300 -0.221 0.000 1.098 159 I CB 2.248 40.013 38.000 -0.392 0.000 1.279 159 I HN -0.190 nan 8.210 nan 0.000 0.437 160 V N 5.698 125.487 119.914 -0.208 0.000 2.389 160 V HA 0.195 4.311 4.120 -0.006 0.000 0.264 160 V C -0.091 175.795 176.094 -0.346 0.000 1.049 160 V CA -0.126 62.069 62.300 -0.175 0.000 0.932 160 V CB -0.172 31.570 31.823 -0.136 0.000 1.011 160 V HN 0.347 nan 8.190 nan 0.000 0.475 161 F N 3.655 123.468 119.950 -0.229 0.000 2.380 161 F HA 0.486 5.011 4.527 -0.004 0.000 0.325 161 F C 0.543 176.238 175.800 -0.175 0.000 1.136 161 F CA -0.473 57.428 58.000 -0.165 0.000 1.171 161 F CB 0.596 39.533 39.000 -0.105 0.000 1.230 161 F HN 0.312 nan 8.300 nan 0.000 0.554 162 F N 1.233 121.272 119.950 0.147 0.000 2.578 162 F HA 0.323 4.846 4.527 -0.006 0.000 0.376 162 F C 1.216 177.086 175.800 0.117 0.000 1.085 162 F CA 0.980 59.031 58.000 0.085 0.000 1.260 162 F CB -0.144 38.904 39.000 0.079 0.000 1.095 162 F HN 0.671 nan 8.300 nan 0.000 0.573 163 G N 1.667 110.616 108.800 0.250 0.000 2.176 163 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.232 163 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.232 163 G C -0.026 174.957 174.900 0.140 0.000 0.986 163 G CA -0.327 44.880 45.100 0.179 0.000 0.643 163 G HN 0.570 nan 8.290 nan 0.000 0.522 164 E N 0.403 120.677 120.200 0.122 0.000 2.212 164 E HA 0.443 4.789 4.350 -0.006 0.000 0.270 164 E C -0.275 176.368 176.600 0.072 0.000 0.956 164 E CA -1.034 55.428 56.400 0.102 0.000 0.825 164 E CB 0.615 30.380 29.700 0.108 0.000 1.167 164 E HN 0.180 nan 8.360 nan 0.000 0.400 165 N N 1.252 119.996 118.700 0.073 0.000 2.454 165 N HA 0.047 4.783 4.740 -0.006 0.000 0.254 165 N C -0.586 174.956 175.510 0.054 0.000 1.228 165 N CA -0.020 53.067 53.050 0.062 0.000 0.900 165 N CB 0.254 38.777 38.487 0.060 0.000 1.089 165 N HN 0.243 nan 8.380 nan 0.000 0.449 166 L N 3.413 124.667 121.223 0.052 0.000 2.464 166 L HA 0.273 4.609 4.340 -0.006 0.000 0.264 166 L C -1.644 175.252 176.870 0.044 0.000 1.199 166 L CA -1.294 53.579 54.840 0.056 0.000 0.818 166 L CB -0.169 41.932 42.059 0.069 0.000 1.102 166 L HN 0.506 nan 8.230 nan 0.000 0.473 167 P HA -0.007 nan 4.420 nan 0.000 0.263 167 P C -0.546 176.763 177.300 0.016 0.000 1.195 167 P CA -0.309 62.804 63.100 0.022 0.000 0.762 167 P CB 0.618 32.326 31.700 0.013 0.000 0.799 168 Q N 3.165 122.973 119.800 0.014 0.000 2.123 168 Q HA -0.148 4.188 4.340 -0.006 0.000 0.199 168 Q C 0.807 176.810 176.000 0.004 0.000 0.966 168 Q CA 1.863 57.673 55.803 0.012 0.000 0.845 168 Q CB -1.184 27.562 28.738 0.013 0.000 0.907 168 Q HN 0.470 nan 8.270 nan 0.000 0.439 169 D N 2.231 122.631 120.400 -0.000 0.000 2.117 169 D HA -0.060 4.577 4.640 -0.006 0.000 0.198 169 D C 1.954 178.248 176.300 -0.010 0.000 0.982 169 D CA 1.778 55.775 54.000 -0.005 0.000 0.828 169 D CB -0.205 40.590 40.800 -0.008 0.000 0.967 169 D HN 0.383 nan 8.370 nan 0.000 0.464 170 A N 0.631 123.444 122.820 -0.011 0.000 1.877 170 A HA -0.113 4.204 4.320 -0.006 0.000 0.216 170 A C 2.049 179.619 177.584 -0.023 0.000 1.186 170 A CA 1.004 53.029 52.037 -0.020 0.000 0.620 170 A CB -0.824 18.163 19.000 -0.021 0.000 0.822 170 A HN 0.240 nan 8.150 nan 0.000 0.443 171 L N -0.088 121.127 121.223 -0.013 0.000 2.017 171 L HA -0.136 4.201 4.340 -0.006 0.000 0.208 171 L C 2.409 179.272 176.870 -0.013 0.000 1.073 171 L CA 2.002 56.835 54.840 -0.012 0.000 0.745 171 L CB -0.710 41.352 42.059 0.006 0.000 0.894 171 L HN 0.349 nan 8.230 nan 0.000 0.432 172 R N -0.479 120.016 120.500 -0.007 0.000 2.083 172 R HA -0.226 4.111 4.340 -0.006 0.000 0.237 172 R C 2.309 178.600 176.300 -0.014 0.000 1.137 172 R CA 1.863 57.959 56.100 -0.007 0.000 0.951 172 R CB -0.433 29.865 30.300 -0.003 0.000 0.851 172 R HN 0.570 nan 8.270 nan 0.000 0.434 173 E N 0.246 120.435 120.200 -0.018 0.000 2.077 173 E HA -0.189 4.157 4.350 -0.006 0.000 0.193 173 E C 1.900 178.482 176.600 -0.030 0.000 0.989 173 E CA 1.142 57.528 56.400 -0.022 0.000 0.800 173 E CB -0.017 29.669 29.700 -0.023 0.000 0.746 173 E HN 0.375 nan 8.360 nan 0.000 0.452 174 A N 0.892 123.689 122.820 -0.037 0.000 1.902 174 A HA -0.172 4.144 4.320 -0.006 0.000 0.217 174 A C 2.131 179.688 177.584 -0.045 0.000 1.181 174 A CA 1.321 53.328 52.037 -0.050 0.000 0.623 174 A CB -0.576 18.386 19.000 -0.064 0.000 0.818 174 A HN 0.316 nan 8.150 nan 0.000 0.443 175 I N -0.383 120.167 120.570 -0.034 0.000 2.202 175 I HA -0.182 3.985 4.170 -0.006 0.000 0.242 175 I C 2.740 178.843 176.117 -0.024 0.000 1.091 175 I CA 1.040 62.323 61.300 -0.028 0.000 1.368 175 I CB -0.687 37.304 38.000 -0.015 0.000 1.058 175 I HN 0.393 nan 8.210 nan 0.000 0.410 176 G N 1.230 110.017 108.800 -0.021 0.000 2.514 176 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.217 176 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.217 176 G C 1.695 176.582 174.900 -0.022 0.000 1.198 176 G CA 0.857 45.946 45.100 -0.018 0.000 0.780 176 G HN 0.270 nan 8.290 nan 0.000 0.565 177 L N 0.633 121.840 121.223 -0.027 0.000 2.046 177 L HA -0.109 4.228 4.340 -0.006 0.000 0.208 177 L C 3.266 180.117 176.870 -0.032 0.000 1.077 177 L CA 1.420 56.242 54.840 -0.030 0.000 0.747 177 L CB -0.379 41.658 42.059 -0.036 0.000 0.896 177 L HN 0.199 nan 8.230 nan 0.000 0.432 178 S N -0.404 115.273 115.700 -0.039 0.000 2.382 178 S HA -0.178 4.289 4.470 -0.006 0.000 0.228 178 S C 2.131 176.712 174.600 -0.031 0.000 1.027 178 S CA 1.539 59.713 58.200 -0.042 0.000 0.991 178 S CB -0.310 62.856 63.200 -0.057 0.000 0.823 178 S HN 0.636 nan 8.310 nan 0.000 0.469 179 S N 1.630 117.315 115.700 -0.025 0.000 2.461 179 S HA 0.068 4.535 4.470 -0.006 0.000 0.228 179 S C 1.600 176.192 174.600 -0.014 0.000 1.005 179 S CA 0.234 58.424 58.200 -0.017 0.000 0.942 179 S CB -0.209 62.983 63.200 -0.012 0.000 0.776 179 S HN 0.428 nan 8.310 nan 0.000 0.514 180 R N 1.172 121.663 120.500 -0.016 0.000 2.280 180 R HA 0.390 4.727 4.340 -0.006 0.000 0.195 180 R C 0.676 176.968 176.300 -0.015 0.000 0.935 180 R CA 0.470 56.561 56.100 -0.014 0.000 1.033 180 R CB -0.096 30.195 30.300 -0.014 0.000 0.964 180 R HN 0.457 nan 8.270 nan 0.000 0.489 181 A N 1.370 124.180 122.820 -0.017 0.000 2.409 181 A HA 0.137 4.453 4.320 -0.006 0.000 0.262 181 A C 1.144 178.721 177.584 -0.013 0.000 1.113 181 A CA -0.257 51.770 52.037 -0.017 0.000 0.790 181 A CB 0.522 19.510 19.000 -0.020 0.000 1.046 181 A HN 0.311 nan 8.150 nan 0.000 0.496 182 S N 1.704 117.397 115.700 -0.012 0.000 2.489 182 S HA 0.166 4.633 4.470 -0.006 0.000 0.228 182 S C 0.180 174.777 174.600 -0.006 0.000 0.995 182 S CA 0.595 58.790 58.200 -0.009 0.000 0.934 182 S CB -0.394 62.799 63.200 -0.012 0.000 0.771 182 S HN 0.902 nan 8.310 nan 0.000 0.522 183 L N 0.996 122.216 121.223 -0.006 0.000 2.505 183 L HA 0.712 5.049 4.340 -0.006 0.000 0.266 183 L C -1.299 175.576 176.870 0.008 0.000 0.954 183 L CA -0.808 54.035 54.840 0.005 0.000 0.852 183 L CB 2.181 44.242 42.059 0.002 0.000 1.282 183 L HN 0.222 nan 8.230 nan 0.000 0.403 184 M N 6.286 125.894 119.600 0.013 0.000 2.205 184 M HA 0.635 5.112 4.480 -0.006 0.000 0.344 184 M C -1.668 174.651 176.300 0.032 0.000 1.085 184 M CA 0.005 55.307 55.300 0.002 0.000 1.001 184 M CB 1.051 33.636 32.600 -0.026 0.000 1.626 184 M HN 0.461 nan 8.290 nan 0.000 0.442 185 I N 5.885 126.476 120.570 0.036 0.000 2.354 185 I HA 0.375 4.542 4.170 -0.006 0.000 0.286 185 I C -0.871 175.232 176.117 -0.023 0.000 1.007 185 I CA -0.981 60.348 61.300 0.048 0.000 1.167 185 I CB 1.361 39.442 38.000 0.135 0.000 1.320 185 I HN 0.376 nan 8.210 nan 0.000 0.458 186 V N 7.820 127.703 119.914 -0.053 0.000 2.406 186 V HA 0.332 4.449 4.120 -0.006 0.000 0.272 186 V C 0.081 176.104 176.094 -0.119 0.000 1.043 186 V CA -0.318 61.934 62.300 -0.079 0.000 0.915 186 V CB 1.189 32.967 31.823 -0.075 0.000 0.988 186 V HN 0.476 nan 8.190 nan 0.000 0.466 187 L N 4.484 125.644 121.223 -0.105 0.000 2.342 187 L HA 0.660 4.997 4.340 -0.006 0.000 0.276 187 L C 0.985 177.800 176.870 -0.091 0.000 0.997 187 L CA -0.375 54.385 54.840 -0.133 0.000 0.838 187 L CB 1.480 43.471 42.059 -0.114 0.000 1.224 187 L HN 0.869 nan 8.230 nan 0.000 0.416 188 G N 1.821 110.562 108.800 -0.097 0.000 2.198 188 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.257 188 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.257 188 G C 0.060 174.933 174.900 -0.044 0.000 1.042 188 G CA 0.559 45.619 45.100 -0.067 0.000 0.791 188 G HN 0.588 nan 8.290 nan 0.000 0.502 189 S N -0.708 114.967 115.700 -0.043 0.000 2.473 189 S HA 0.681 5.148 4.470 -0.006 0.000 0.307 189 S C 1.391 175.986 174.600 -0.008 0.000 1.094 189 S CA 0.648 58.833 58.200 -0.026 0.000 1.070 189 S CB 1.506 64.681 63.200 -0.042 0.000 1.019 189 S HN 1.350 nan 8.310 nan 0.000 0.480 190 S N 4.459 120.166 115.700 0.012 0.000 2.562 190 S HA 0.154 4.621 4.470 -0.006 0.000 0.221 190 S C 0.777 175.419 174.600 0.069 0.000 0.975 190 S CA 0.186 58.406 58.200 0.033 0.000 0.918 190 S CB -0.998 62.221 63.200 0.032 0.000 0.772 190 S HN 1.006 nan 8.310 nan 0.000 0.531 191 L N 0.003 121.255 121.223 0.048 0.000 3.548 191 L HA -0.149 4.187 4.340 -0.006 0.000 0.443 191 L C 0.739 177.676 176.870 0.111 0.000 1.286 191 L CA 0.293 55.166 54.840 0.055 0.000 0.863 191 L CB -2.142 40.010 42.059 0.154 0.000 1.734 191 L HN 0.471 nan 8.230 nan 0.000 0.873 192 V N -4.671 115.296 119.914 0.087 0.000 3.502 192 V HA 0.317 4.434 4.120 -0.006 0.000 0.288 192 V C 0.788 177.019 176.094 0.228 0.000 1.461 192 V CA -0.036 62.376 62.300 0.186 0.000 1.029 192 V CB 1.233 33.158 31.823 0.170 0.000 0.843 192 V HN 0.093 nan 8.190 nan 0.000 0.438 193 V N 1.841 121.817 119.914 0.103 0.000 2.407 193 V HA 0.517 4.634 4.120 -0.006 0.000 0.278 193 V C -0.520 175.581 176.094 0.011 0.000 1.037 193 V CA -0.433 61.988 62.300 0.201 0.000 0.900 193 V CB 0.708 32.667 31.823 0.226 0.000 0.983 193 V HN 0.394 nan 8.190 nan 0.000 0.459 194 Y N 5.794 126.186 120.300 0.153 0.000 2.419 194 Y HA 0.454 5.002 4.550 -0.004 0.000 0.328 194 Y C -0.874 175.091 175.900 0.108 0.000 1.162 194 Y CA -1.956 56.215 58.100 0.119 0.000 1.174 194 Y CB 1.138 39.666 38.460 0.113 0.000 1.228 194 Y HN 0.458 nan 8.280 nan 0.000 0.473 195 P HA 0.061 nan 4.420 nan 0.000 0.249 195 P C 0.808 178.095 177.300 -0.021 0.000 1.229 195 P CA 0.766 63.956 63.100 0.150 0.000 0.788 195 P CB 0.104 31.879 31.700 0.126 0.000 1.072 196 A N 1.407 124.205 122.820 -0.038 0.000 1.986 196 A HA -0.110 4.206 4.320 -0.006 0.000 0.220 196 A C 2.392 179.828 177.584 -0.247 0.000 1.171 196 A CA 1.938 53.902 52.037 -0.123 0.000 0.640 196 A CB -1.262 17.674 19.000 -0.107 0.000 0.811 196 A HN 0.279 nan 8.150 nan 0.000 0.451 197 A N -0.456 122.116 122.820 -0.414 0.000 2.067 197 A HA -0.108 4.208 4.320 -0.006 0.000 0.219 197 A C 1.774 178.974 177.584 -0.641 0.000 1.158 197 A CA 1.383 53.083 52.037 -0.562 0.000 0.661 197 A CB -0.378 18.133 19.000 -0.815 0.000 0.801 197 A HN 0.654 nan 8.150 nan 0.000 0.452 198 E N -0.226 119.733 120.200 -0.401 0.000 2.481 198 E HA 0.062 4.408 4.350 -0.006 0.000 0.195 198 E C 1.482 177.935 176.600 -0.244 0.000 1.047 198 E CA -0.078 56.166 56.400 -0.260 0.000 0.867 198 E CB -0.128 29.576 29.700 0.007 0.000 0.858 198 E HN 0.641 nan 8.360 nan 0.000 0.513 199 L N 0.947 122.024 121.223 -0.243 0.000 2.017 199 L HA -0.141 4.196 4.340 -0.006 0.000 0.208 199 L C -0.599 176.154 176.870 -0.195 0.000 1.073 199 L CA 1.344 56.076 54.840 -0.179 0.000 0.745 199 L CB -1.547 40.421 42.059 -0.153 0.000 0.894 199 L HN 0.099 nan 8.230 nan 0.000 0.432 200 P HA -0.185 nan 4.420 nan 0.000 0.218 200 P C 1.760 178.942 177.300 -0.196 0.000 1.149 200 P CA 1.035 63.991 63.100 -0.240 0.000 0.817 200 P CB 0.055 31.568 31.700 -0.312 0.000 0.785 201 L N -0.676 120.384 121.223 -0.272 0.000 2.046 201 L HA -0.132 4.205 4.340 -0.006 0.000 0.208 201 L C 2.197 179.048 176.870 -0.032 0.000 1.077 201 L CA 1.698 56.489 54.840 -0.082 0.000 0.747 201 L CB -1.177 40.877 42.059 -0.008 0.000 0.896 201 L HN -0.134 nan 8.230 nan 0.000 0.432 202 I N -1.169 119.367 120.570 -0.056 0.000 2.163 202 I HA -0.349 3.817 4.170 -0.006 0.000 0.243 202 I C 2.251 178.353 176.117 -0.026 0.000 1.085 202 I CA 1.810 63.092 61.300 -0.030 0.000 1.347 202 I CB -0.736 37.242 38.000 -0.036 0.000 1.044 202 I HN 0.274 nan 8.210 nan 0.000 0.408 203 T N 0.458 114.987 114.554 -0.042 0.000 2.652 203 T HA -0.172 4.175 4.350 -0.006 0.000 0.267 203 T C 1.994 176.688 174.700 -0.011 0.000 1.039 203 T CA 1.601 63.684 62.100 -0.028 0.000 1.153 203 T CB -0.386 68.461 68.868 -0.036 0.000 0.863 203 T HN 0.102 nan 8.240 nan 0.000 0.428 204 V N 1.485 121.395 119.914 -0.007 0.000 2.343 204 V HA -0.142 3.975 4.120 -0.006 0.000 0.247 204 V C 2.711 178.815 176.094 0.018 0.000 1.051 204 V CA 1.513 63.821 62.300 0.013 0.000 1.036 204 V CB -0.477 31.366 31.823 0.032 0.000 0.654 204 V HN 0.328 nan 8.190 nan 0.000 0.451 205 R N -0.123 120.388 120.500 0.018 0.000 2.148 205 R HA 0.005 4.342 4.340 -0.006 0.000 0.223 205 R C 2.266 178.574 176.300 0.014 0.000 1.088 205 R CA 1.113 57.226 56.100 0.022 0.000 0.985 205 R CB -0.618 29.698 30.300 0.027 0.000 0.880 205 R HN 0.471 nan 8.270 nan 0.000 0.451 206 S N -0.822 114.882 115.700 0.007 0.000 2.561 206 S HA 0.113 4.580 4.470 -0.006 0.000 0.225 206 S C 1.292 175.894 174.600 0.003 0.000 0.977 206 S CA 0.838 59.039 58.200 0.003 0.000 0.926 206 S CB 0.592 63.790 63.200 -0.003 0.000 0.769 206 S HN 0.645 nan 8.310 nan 0.000 0.533 207 G N 0.479 109.283 108.800 0.005 0.000 2.336 207 G HA2 -0.093 3.864 3.960 -0.006 0.000 0.194 207 G HA3 -0.093 3.864 3.960 -0.006 0.000 0.194 207 G C 0.301 175.203 174.900 0.005 0.000 0.999 207 G CA -0.381 44.722 45.100 0.005 0.000 0.669 207 G HN 0.747 nan 8.290 nan 0.000 0.482 208 G N 0.016 108.817 108.800 0.003 0.000 2.580 208 G HA2 0.572 4.529 3.960 -0.006 0.000 0.278 208 G HA3 0.572 4.529 3.960 -0.006 0.000 0.278 208 G C -0.186 174.720 174.900 0.010 0.000 1.212 208 G CA -0.278 44.824 45.100 0.003 0.000 0.939 208 G HN 0.377 nan 8.290 nan 0.000 0.513 209 K N -1.020 119.388 120.400 0.014 0.000 2.166 209 K HA 0.562 4.878 4.320 -0.006 0.000 0.245 209 K C -1.296 175.323 176.600 0.033 0.000 0.967 209 K CA -0.717 55.585 56.287 0.026 0.000 0.863 209 K CB 2.114 34.633 32.500 0.031 0.000 1.107 209 K HN 0.234 nan 8.250 nan 0.000 0.436 210 L N 1.894 123.143 121.223 0.044 0.000 2.356 210 L HA 0.421 4.758 4.340 -0.006 0.000 0.277 210 L C -1.489 175.427 176.870 0.077 0.000 0.996 210 L CA -0.612 54.255 54.840 0.045 0.000 0.822 210 L CB 1.851 43.928 42.059 0.030 0.000 1.256 210 L HN 0.318 nan 8.230 nan 0.000 0.413 211 V N 6.473 126.447 119.914 0.100 0.000 2.459 211 V HA 0.529 4.646 4.120 -0.006 0.000 0.295 211 V C -0.000 176.121 176.094 0.045 0.000 1.029 211 V CA -0.415 61.968 62.300 0.138 0.000 0.874 211 V CB 1.715 33.707 31.823 0.281 0.000 0.985 211 V HN 0.622 nan 8.190 nan 0.000 0.438 212 I N 4.795 125.377 120.570 0.020 0.000 2.406 212 I HA 0.497 4.664 4.170 -0.006 0.000 0.290 212 I C -0.841 175.217 176.117 -0.098 0.000 0.999 212 I CA -0.795 60.480 61.300 -0.041 0.000 1.124 212 I CB 2.121 40.114 38.000 -0.011 0.000 1.289 212 I HN 0.260 nan 8.210 nan 0.000 0.441 213 V N 6.458 126.241 119.914 -0.219 0.000 2.350 213 V HA 0.489 4.605 4.120 -0.006 0.000 0.285 213 V C -0.296 175.683 176.094 -0.193 0.000 1.014 213 V CA -0.509 61.594 62.300 -0.328 0.000 0.831 213 V CB 1.281 32.625 31.823 -0.799 0.000 1.000 213 V HN 0.829 nan 8.190 nan 0.000 0.433 214 N N 3.695 122.328 118.700 -0.110 0.000 2.647 214 N HA 0.199 4.936 4.740 -0.006 0.000 0.259 214 N C -1.903 173.583 175.510 -0.040 0.000 1.098 214 N CA -0.717 52.291 53.050 -0.069 0.000 0.984 214 N CB 2.420 40.878 38.487 -0.048 0.000 1.683 214 N HN 0.516 nan 8.380 nan 0.000 0.501 215 L N 3.404 124.608 121.223 -0.032 0.000 2.454 215 L HA 0.500 4.837 4.340 -0.006 0.000 0.284 215 L C 0.566 177.426 176.870 -0.016 0.000 1.139 215 L CA 1.010 55.839 54.840 -0.019 0.000 0.911 215 L CB -0.517 41.531 42.059 -0.017 0.000 1.262 215 L HN 0.766 nan 8.230 nan 0.000 0.453 216 G N 3.541 112.334 108.800 -0.013 0.000 2.428 216 G HA2 -0.004 3.952 3.960 -0.006 0.000 0.681 216 G HA3 -0.004 3.952 3.960 -0.006 0.000 0.681 216 G C -0.880 174.016 174.900 -0.007 0.000 1.340 216 G CA -0.466 44.629 45.100 -0.009 0.000 0.915 216 G HN 0.814 nan 8.290 nan 0.000 0.645 217 E N -0.674 119.523 120.200 -0.005 0.000 2.390 217 E HA 0.580 4.927 4.350 -0.006 0.000 0.261 217 E C 0.504 177.110 176.600 0.010 0.000 1.076 217 E CA 0.041 56.440 56.400 -0.003 0.000 0.905 217 E CB 1.143 30.838 29.700 -0.009 0.000 0.984 217 E HN 1.036 nan 8.360 nan 0.000 0.427 218 T N -1.094 113.473 114.554 0.020 0.000 2.924 218 T HA 0.362 4.709 4.350 -0.006 0.000 0.291 218 T C -2.184 172.524 174.700 0.013 0.000 1.045 218 T CA -2.352 59.779 62.100 0.052 0.000 1.015 218 T CB 1.645 70.577 68.868 0.107 0.000 1.103 218 T HN 0.200 nan 8.240 nan 0.000 0.496 219 P HA 0.134 nan 4.420 nan 0.000 0.228 219 P C 0.197 177.223 177.300 -0.457 0.000 1.151 219 P CA 0.680 63.620 63.100 -0.267 0.000 0.770 219 P CB -0.146 31.317 31.700 -0.395 0.000 0.786 220 F N -1.798 118.155 119.950 0.005 0.000 2.654 220 F HA 0.147 4.671 4.527 -0.005 0.000 0.303 220 F C 1.442 177.239 175.800 -0.005 0.000 1.099 220 F CA -0.099 57.902 58.000 0.002 0.000 1.270 220 F CB -0.284 38.712 39.000 -0.007 0.000 1.024 220 F HN -0.216 nan 8.300 nan 0.000 0.548 221 D N 0.790 121.238 120.400 0.080 0.000 2.221 221 D HA -0.185 4.452 4.640 -0.006 0.000 0.204 221 D C 1.979 178.298 176.300 0.032 0.000 0.982 221 D CA 1.603 55.630 54.000 0.045 0.000 0.857 221 D CB -0.216 40.590 40.800 0.009 0.000 0.934 221 D HN 0.396 nan 8.370 nan 0.000 0.475 222 D N 0.661 121.073 120.400 0.020 0.000 2.269 222 D HA -0.122 4.515 4.640 -0.006 0.000 0.208 222 D C 1.888 178.211 176.300 0.038 0.000 0.963 222 D CA 0.393 54.401 54.000 0.014 0.000 0.864 222 D CB -0.501 40.294 40.800 -0.009 0.000 0.936 222 D HN 0.447 nan 8.370 nan 0.000 0.505 223 I N -2.751 117.864 120.570 0.076 0.000 3.928 223 I HA 0.424 4.591 4.170 -0.006 0.000 0.335 223 I C 0.720 176.880 176.117 0.072 0.000 1.325 223 I CA -0.723 60.627 61.300 0.084 0.000 1.107 223 I CB 0.183 38.258 38.000 0.125 0.000 1.014 223 I HN -0.106 nan 8.210 nan 0.000 0.400 224 A N 1.143 124.001 122.820 0.064 0.000 2.409 224 A HA 0.377 4.693 4.320 -0.006 0.000 0.267 224 A C 1.289 178.896 177.584 0.038 0.000 1.127 224 A CA -0.038 52.030 52.037 0.050 0.000 0.795 224 A CB 0.163 19.187 19.000 0.040 0.000 1.061 224 A HN 0.361 nan 8.150 nan 0.000 0.502 225 T N 2.332 116.914 114.554 0.047 0.000 2.746 225 T HA 0.030 4.377 4.350 -0.006 0.000 0.267 225 T C 0.486 175.209 174.700 0.039 0.000 1.039 225 T CA 1.285 63.412 62.100 0.046 0.000 1.142 225 T CB -0.370 68.533 68.868 0.059 0.000 0.866 225 T HN 0.496 nan 8.240 nan 0.000 0.444 226 L N 0.637 121.892 121.223 0.054 0.000 2.431 226 L HA 0.624 4.961 4.340 -0.006 0.000 0.266 226 L C -0.857 175.992 176.870 -0.035 0.000 0.978 226 L CA -1.243 53.598 54.840 0.002 0.000 0.822 226 L CB 2.316 44.458 42.059 0.139 0.000 1.310 226 L HN -0.184 nan 8.230 nan 0.000 0.409 227 K N 1.994 122.289 120.400 -0.174 0.000 2.463 227 K HA 0.444 4.761 4.320 -0.006 0.000 0.255 227 K C -1.815 174.596 176.600 -0.315 0.000 0.942 227 K CA -0.265 55.937 56.287 -0.143 0.000 0.814 227 K CB 0.832 33.281 32.500 -0.086 0.000 1.122 227 K HN 0.306 nan 8.250 nan 0.000 0.425 228 Y N 3.309 123.547 120.300 -0.104 0.000 2.595 228 Y HA 0.286 4.845 4.550 0.015 0.000 0.336 228 Y C 0.381 176.223 175.900 -0.096 0.000 0.996 228 Y CA -0.698 57.346 58.100 -0.092 0.000 1.260 228 Y CB 0.966 39.330 38.460 -0.161 0.000 1.108 228 Y HN 0.556 nan 8.280 nan 0.000 0.509 229 N N 6.768 125.478 118.700 0.017 0.000 2.739 229 N HA 0.171 4.908 4.740 -0.006 0.000 0.266 229 N C -0.938 174.591 175.510 0.032 0.000 1.168 229 N CA 0.202 53.256 53.050 0.006 0.000 1.055 229 N CB -0.096 38.383 38.487 -0.013 0.000 1.393 229 N HN 0.806 nan 8.380 nan 0.000 0.514 230 M N -0.664 118.956 119.600 0.034 0.000 2.682 230 M HA 0.343 4.819 4.480 -0.006 0.000 0.272 230 M C -1.171 175.140 176.300 0.017 0.000 1.232 230 M CA -1.019 54.309 55.300 0.046 0.000 0.849 230 M CB 1.210 33.873 32.600 0.105 0.000 1.695 230 M HN -0.067 nan 8.290 nan 0.000 0.481 231 D N 0.850 121.261 120.400 0.019 0.000 2.533 231 D HA 0.159 4.795 4.640 -0.006 0.000 0.236 231 D C 0.811 177.121 176.300 0.017 0.000 1.137 231 D CA 0.223 54.225 54.000 0.005 0.000 0.867 231 D CB 1.190 41.994 40.800 0.006 0.000 1.170 231 D HN 0.447 nan 8.370 nan 0.000 0.474 232 V N 3.838 123.742 119.914 -0.017 0.000 2.427 232 V HA -0.203 3.914 4.120 -0.006 0.000 0.248 232 V C 2.191 178.304 176.094 0.032 0.000 1.051 232 V CA 1.107 63.398 62.300 -0.016 0.000 1.048 232 V CB -0.258 31.516 31.823 -0.082 0.000 0.666 232 V HN 0.607 nan 8.190 nan 0.000 0.456 233 V N 0.027 119.937 119.914 -0.008 0.000 2.358 233 V HA -0.227 3.890 4.120 -0.006 0.000 0.246 233 V C 2.545 178.637 176.094 -0.002 0.000 1.047 233 V CA 2.173 64.466 62.300 -0.013 0.000 1.035 233 V CB -0.452 31.358 31.823 -0.022 0.000 0.658 233 V HN 0.615 nan 8.190 nan 0.000 0.452 234 E N 0.191 120.399 120.200 0.013 0.000 2.077 234 E HA -0.247 4.100 4.350 -0.006 0.000 0.193 234 E C 1.915 178.512 176.600 -0.004 0.000 0.989 234 E CA 1.553 57.956 56.400 0.006 0.000 0.800 234 E CB -0.471 29.241 29.700 0.021 0.000 0.746 234 E HN 0.527 nan 8.360 nan 0.000 0.452 235 F N 0.697 120.575 119.950 -0.121 0.000 2.095 235 F HA -0.190 4.349 4.527 0.021 0.000 0.298 235 F C 2.031 177.705 175.800 -0.210 0.000 1.104 235 F CA 1.961 59.837 58.000 -0.207 0.000 1.232 235 F CB -0.692 38.145 39.000 -0.273 0.000 0.987 235 F HN 0.123 nan 8.300 nan 0.000 0.475 236 A N 0.568 123.312 122.820 -0.127 0.000 1.902 236 A HA -0.190 4.127 4.320 -0.006 0.000 0.217 236 A C 2.409 179.875 177.584 -0.198 0.000 1.181 236 A CA 1.604 53.532 52.037 -0.181 0.000 0.623 236 A CB -0.920 18.056 19.000 -0.040 0.000 0.818 236 A HN 0.467 nan 8.150 nan 0.000 0.443 237 R N -0.738 119.682 120.500 -0.133 0.000 2.096 237 R HA -0.170 4.167 4.340 -0.006 0.000 0.240 237 R C 2.355 178.566 176.300 -0.147 0.000 1.139 237 R CA 1.625 57.660 56.100 -0.108 0.000 0.952 237 R CB -0.208 30.052 30.300 -0.066 0.000 0.854 237 R HN 0.365 nan 8.270 nan 0.000 0.436 238 R N -0.069 120.306 120.500 -0.208 0.000 2.092 238 R HA -0.060 4.277 4.340 -0.006 0.000 0.231 238 R C 2.293 178.433 176.300 -0.268 0.000 1.119 238 R CA 0.986 56.958 56.100 -0.214 0.000 0.970 238 R CB -0.671 29.497 30.300 -0.219 0.000 0.864 238 R HN 0.181 nan 8.270 nan 0.000 0.440 239 V N 1.547 121.198 119.914 -0.440 0.000 2.287 239 V HA -0.274 3.842 4.120 -0.006 0.000 0.248 239 V C 2.485 178.488 176.094 -0.153 0.000 1.053 239 V CA 1.798 63.895 62.300 -0.339 0.000 1.027 239 V CB -0.413 31.137 31.823 -0.455 0.000 0.646 239 V HN 0.234 nan 8.190 nan 0.000 0.447 240 M N -0.805 118.712 119.600 -0.139 0.000 2.086 240 M HA -0.166 4.311 4.480 -0.006 0.000 0.261 240 M C 2.321 178.584 176.300 -0.061 0.000 1.067 240 M CA 1.810 57.064 55.300 -0.077 0.000 1.116 240 M CB -0.453 32.108 32.600 -0.064 0.000 1.348 240 M HN 0.337 nan 8.290 nan 0.000 0.407 241 E N 0.045 120.203 120.200 -0.070 0.000 2.028 241 E HA -0.173 4.174 4.350 -0.006 0.000 0.191 241 E C 1.930 178.505 176.600 -0.042 0.000 0.988 241 E CA 1.107 57.477 56.400 -0.050 0.000 0.799 241 E CB -0.410 29.261 29.700 -0.049 0.000 0.755 241 E HN 0.507 nan 8.360 nan 0.000 0.447 242 E N 0.070 120.239 120.200 -0.052 0.000 2.208 242 E HA -0.044 4.302 4.350 -0.006 0.000 0.193 242 E C 1.956 178.543 176.600 -0.023 0.000 0.988 242 E CA 0.804 57.185 56.400 -0.032 0.000 0.828 242 E CB -0.157 29.526 29.700 -0.028 0.000 0.763 242 E HN 0.318 nan 8.360 nan 0.000 0.478 243 G N -0.043 108.739 108.800 -0.030 0.000 3.042 243 G HA2 0.173 4.130 3.960 -0.006 0.000 0.212 243 G HA3 0.173 4.130 3.960 -0.006 0.000 0.212 243 G C 1.028 175.915 174.900 -0.020 0.000 1.166 243 G CA 0.233 45.320 45.100 -0.021 0.000 0.767 243 G HN 0.325 nan 8.290 nan 0.000 0.546 244 G N 0.293 109.080 108.800 -0.022 0.000 2.273 244 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.280 244 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.280 244 G C 0.901 175.792 174.900 -0.016 0.000 1.047 244 G CA 0.609 45.698 45.100 -0.018 0.000 0.869 244 G HN 0.456 nan 8.290 nan 0.000 0.502 245 I N -0.326 120.233 120.570 -0.019 0.000 2.731 245 I HA 0.105 4.272 4.170 -0.006 0.000 0.260 245 I C 2.069 178.177 176.117 -0.015 0.000 1.138 245 I CA 0.642 61.934 61.300 -0.015 0.000 1.461 245 I CB -0.106 37.886 38.000 -0.014 0.000 1.128 245 I HN 0.314 nan 8.210 nan 0.000 0.438 246 S N 0.000 115.687 115.700 -0.021 0.000 2.498 246 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 246 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 246 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517