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 2v7t_1_B DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE GREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.293 176.300 -0.012 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 9 P HA 0.353 nan 4.420 nan 0.000 0.275 9 P C -0.619 176.654 177.300 -0.045 0.000 1.228 9 P CA 0.263 63.336 63.100 -0.044 0.000 0.786 9 P CB 1.017 32.683 31.700 -0.056 0.000 0.927 10 I N 2.510 123.040 120.570 -0.067 0.000 2.465 10 I HA 0.391 4.562 4.170 0.001 0.000 0.291 10 I C 0.090 176.106 176.117 -0.167 0.000 1.014 10 I CA -0.922 60.338 61.300 -0.066 0.000 1.093 10 I CB 1.720 39.730 38.000 0.017 0.000 1.267 10 I HN 0.147 nan 8.210 nan 0.000 0.431 11 I N 5.368 125.838 120.570 -0.166 0.000 2.362 11 I HA 0.519 4.689 4.170 0.001 0.000 0.289 11 I C 0.145 176.166 176.117 -0.160 0.000 0.994 11 I CA -0.497 60.671 61.300 -0.219 0.000 1.158 11 I CB 1.766 39.630 38.000 -0.227 0.000 1.315 11 I HN 0.578 nan 8.210 nan 0.000 0.451 12 A N 6.865 129.524 122.820 -0.267 0.000 2.260 12 A HA 0.624 4.944 4.320 0.001 0.000 0.314 12 A C -1.062 176.595 177.584 0.122 0.000 1.257 12 A CA -0.253 51.711 52.037 -0.121 0.000 0.871 12 A CB 0.456 19.194 19.000 -0.436 0.000 1.166 12 A HN 0.523 nan 8.150 nan 0.000 0.522 13 F N 4.389 124.344 119.950 0.009 0.000 2.427 13 F HA 0.624 5.151 4.527 0.001 0.000 0.348 13 F C -0.502 175.315 175.800 0.029 0.000 1.125 13 F CA -1.704 56.338 58.000 0.070 0.000 0.989 13 F CB 1.723 40.802 39.000 0.132 0.000 1.165 13 F HN 0.480 nan 8.300 nan 0.000 0.442 14 M N 6.678 126.292 119.600 0.022 0.000 2.197 14 M HA 0.462 4.942 4.480 0.001 0.000 0.301 14 M C -1.237 174.959 176.300 -0.174 0.000 0.987 14 M CA 0.004 55.185 55.300 -0.198 0.000 0.921 14 M CB 1.292 33.902 32.600 0.017 0.000 1.569 14 M HN 0.755 nan 8.290 nan 0.000 0.431 15 S N 2.732 118.285 115.700 -0.245 0.000 2.720 15 S HA 0.637 5.107 4.470 0.001 0.000 0.287 15 S C -0.397 174.219 174.600 0.026 0.000 1.168 15 S CA -0.534 57.649 58.200 -0.029 0.000 0.832 15 S CB 1.740 64.901 63.200 -0.066 0.000 1.166 15 S HN 0.668 nan 8.310 nan 0.000 0.493 16 D N -0.058 120.370 120.400 0.045 0.000 2.463 16 D HA 0.190 4.830 4.640 0.001 0.000 0.224 16 D C 0.998 177.278 176.300 -0.034 0.000 1.174 16 D CA -0.269 53.718 54.000 -0.021 0.000 0.829 16 D CB -0.462 40.289 40.800 -0.081 0.000 0.993 16 D HN 0.461 nan 8.370 nan 0.000 0.497 17 L N 0.027 121.257 121.223 0.011 0.000 2.492 17 L HA 0.241 4.581 4.340 0.001 0.000 0.223 17 L C 1.403 178.241 176.870 -0.052 0.000 1.132 17 L CA 0.488 55.316 54.840 -0.020 0.000 0.850 17 L CB -0.538 41.530 42.059 0.016 0.000 0.966 17 L HN 0.336 nan 8.230 nan 0.000 0.454 18 G N 0.561 109.343 108.800 -0.031 0.000 2.796 18 G HA2 -0.287 3.674 3.960 0.001 0.000 0.226 18 G HA3 -0.287 3.674 3.960 0.001 0.000 0.226 18 G C 0.260 175.130 174.900 -0.049 0.000 1.381 18 G CA -0.072 45.005 45.100 -0.038 0.000 0.867 18 G HN 0.246 nan 8.290 nan 0.000 0.552 19 T N -4.281 110.247 114.554 -0.042 0.000 3.442 19 T HA 0.500 4.850 4.350 0.001 0.000 0.295 19 T C 1.164 175.843 174.700 -0.036 0.000 1.007 19 T CA 1.066 63.141 62.100 -0.042 0.000 0.962 19 T CB 0.141 68.997 68.868 -0.019 0.000 1.187 19 T HN 1.771 nan 8.240 nan 0.000 0.490 20 T N -1.635 112.896 114.554 -0.038 0.000 3.044 20 T HA 0.298 4.649 4.350 0.001 0.000 0.260 20 T C 0.195 174.880 174.700 -0.025 0.000 1.019 20 T CA 0.012 62.092 62.100 -0.033 0.000 0.921 20 T CB 0.186 69.031 68.868 -0.039 0.000 1.053 20 T HN 0.563 nan 8.240 nan 0.000 0.533 21 D N 0.616 121.003 120.400 -0.022 0.000 2.867 21 D HA 0.157 4.798 4.640 0.001 0.000 0.308 21 D C -0.283 176.021 176.300 0.006 0.000 1.202 21 D CA -0.459 53.536 54.000 -0.008 0.000 1.035 21 D CB 0.388 41.182 40.800 -0.010 0.000 1.427 21 D HN 0.036 nan 8.370 nan 0.000 0.570 22 D N -0.681 119.736 120.400 0.028 0.000 2.336 22 D HA 0.011 4.651 4.640 0.001 0.000 0.229 22 D C 0.869 177.226 176.300 0.095 0.000 1.061 22 D CA -0.029 54.002 54.000 0.051 0.000 0.875 22 D CB 0.009 40.841 40.800 0.054 0.000 0.904 22 D HN 0.171 nan 8.370 nan 0.000 0.525 23 S N 0.183 115.948 115.700 0.108 0.000 2.353 23 S HA -0.130 4.341 4.470 0.001 0.000 0.222 23 S C 2.205 176.971 174.600 0.276 0.000 1.035 23 S CA 0.983 59.333 58.200 0.251 0.000 1.025 23 S CB -0.307 62.977 63.200 0.140 0.000 0.902 23 S HN 0.223 nan 8.310 nan 0.000 0.440 24 V N 2.045 122.025 119.914 0.109 0.000 2.392 24 V HA -0.216 3.904 4.120 0.001 0.000 0.249 24 V C 2.619 178.797 176.094 0.140 0.000 1.059 24 V CA 1.696 64.043 62.300 0.079 0.000 1.051 24 V CB -1.220 30.440 31.823 -0.271 0.000 0.658 24 V HN 0.551 nan 8.190 nan 0.000 0.455 25 A N -0.989 121.886 122.820 0.092 0.000 1.933 25 A HA -0.267 4.054 4.320 0.001 0.000 0.218 25 A C 2.180 179.813 177.584 0.082 0.000 1.175 25 A CA 1.762 53.853 52.037 0.091 0.000 0.628 25 A CB -0.438 18.603 19.000 0.068 0.000 0.814 25 A HN 0.620 nan 8.150 nan 0.000 0.444 26 Q N -0.843 119.006 119.800 0.081 0.000 2.061 26 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 26 Q C 2.354 178.327 176.000 -0.044 0.000 0.984 26 Q CA 1.831 57.650 55.803 0.026 0.000 0.846 26 Q CB -0.504 28.260 28.738 0.043 0.000 0.902 26 Q HN 0.778 nan 8.270 nan 0.000 0.421 27 C N 0.758 120.042 119.300 -0.027 0.000 2.429 27 C HA -0.124 4.337 4.460 0.001 0.000 0.277 27 C C 2.436 177.334 174.990 -0.153 0.000 1.262 27 C CA 0.722 59.671 59.018 -0.114 0.000 1.733 27 C CB -0.700 27.042 27.740 0.003 0.000 2.010 27 C HN 0.466 nan 8.230 nan 0.000 0.483 28 K N 0.693 121.068 120.400 -0.042 0.000 2.057 28 K HA -0.064 4.256 4.320 0.001 0.000 0.207 28 K C 2.287 178.913 176.600 0.043 0.000 1.049 28 K CA 1.573 57.833 56.287 -0.046 0.000 0.931 28 K CB -0.544 32.041 32.500 0.142 0.000 0.714 28 K HN 0.591 nan 8.250 nan 0.000 0.440 29 G N 1.729 110.583 108.800 0.089 0.000 2.476 29 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 29 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 29 G C 1.487 176.404 174.900 0.028 0.000 1.164 29 G CA 0.806 45.969 45.100 0.104 0.000 0.768 29 G HN 0.108 nan 8.290 nan 0.000 0.560 30 L N -0.250 120.934 121.223 -0.065 0.000 2.083 30 L HA -0.059 4.282 4.340 0.001 0.000 0.209 30 L C 3.115 179.878 176.870 -0.179 0.000 1.083 30 L CA 0.985 55.752 54.840 -0.121 0.000 0.752 30 L CB -0.330 41.634 42.059 -0.159 0.000 0.899 30 L HN 0.254 nan 8.230 nan 0.000 0.433 31 M N -1.633 117.814 119.600 -0.255 0.000 2.086 31 M HA -0.226 4.255 4.480 0.001 0.000 0.261 31 M C 2.310 178.405 176.300 -0.341 0.000 1.067 31 M CA 1.958 57.037 55.300 -0.370 0.000 1.116 31 M CB -0.538 31.750 32.600 -0.520 0.000 1.348 31 M HN 0.096 nan 8.290 nan 0.000 0.407 32 Y N 0.050 120.286 120.300 -0.106 0.000 2.293 32 Y HA -0.133 4.418 4.550 0.001 0.000 0.291 32 Y C 2.799 178.648 175.900 -0.085 0.000 1.137 32 Y CA 1.254 59.305 58.100 -0.081 0.000 1.202 32 Y CB -0.946 37.481 38.460 -0.055 0.000 0.990 32 Y HN 0.210 nan 8.280 nan 0.000 0.537 33 S N 0.091 115.815 115.700 0.040 0.000 2.368 33 S HA -0.162 4.308 4.470 0.001 0.000 0.225 33 S C 2.011 176.570 174.600 -0.068 0.000 1.030 33 S CA 1.622 59.814 58.200 -0.014 0.000 0.999 33 S CB -0.443 62.734 63.200 -0.039 0.000 0.844 33 S HN 0.384 nan 8.310 nan 0.000 0.459 34 I N -0.474 120.008 120.570 -0.147 0.000 2.480 34 I HA 0.033 4.203 4.170 0.001 0.000 0.251 34 I C 0.974 176.981 176.117 -0.182 0.000 1.124 34 I CA 0.493 61.650 61.300 -0.239 0.000 1.444 34 I CB 0.197 37.910 38.000 -0.478 0.000 1.098 34 I HN 0.272 nan 8.210 nan 0.000 0.428 35 C N 2.408 121.618 119.300 -0.150 0.000 3.003 35 C HA 0.394 4.854 4.460 0.001 0.000 0.241 35 C C -1.302 173.671 174.990 -0.028 0.000 1.224 35 C CA -1.767 57.192 59.018 -0.098 0.000 1.560 35 C CB -0.454 27.206 27.740 -0.134 0.000 1.768 35 C HN 0.106 nan 8.230 nan 0.000 0.440 36 P HA -0.158 nan 4.420 nan 0.000 0.216 36 P C 0.950 178.309 177.300 0.098 0.000 1.150 36 P CA 1.724 64.866 63.100 0.070 0.000 0.843 36 P CB 0.078 31.798 31.700 0.032 0.000 0.787 37 D N -1.535 118.895 120.400 0.051 0.000 2.328 37 D HA -0.001 4.639 4.640 0.001 0.000 0.226 37 D C 0.636 176.972 176.300 0.059 0.000 1.066 37 D CA -0.155 53.876 54.000 0.051 0.000 0.861 37 D CB -0.957 39.856 40.800 0.022 0.000 0.912 37 D HN 0.012 nan 8.370 nan 0.000 0.521 38 V N 0.485 120.430 119.914 0.052 0.000 2.963 38 V HA 0.158 4.278 4.120 0.001 0.000 0.306 38 V C 0.069 176.214 176.094 0.085 0.000 1.077 38 V CA 0.320 62.618 62.300 -0.002 0.000 1.124 38 V CB 1.289 33.025 31.823 -0.145 0.000 0.987 38 V HN 0.220 nan 8.190 nan 0.000 0.487 39 T N 5.525 120.104 114.554 0.041 0.000 2.770 39 T HA 0.456 4.807 4.350 0.001 0.000 0.283 39 T C -0.580 174.138 174.700 0.029 0.000 0.988 39 T CA -0.264 61.893 62.100 0.096 0.000 0.957 39 T CB 1.269 70.191 68.868 0.089 0.000 0.930 39 T HN 0.492 nan 8.240 nan 0.000 0.443 40 V N 4.636 124.578 119.914 0.046 0.000 2.383 40 V HA 0.363 4.483 4.120 0.001 0.000 0.275 40 V C 0.078 176.251 176.094 0.132 0.000 1.036 40 V CA -0.670 61.639 62.300 0.015 0.000 0.889 40 V CB 1.348 33.128 31.823 -0.072 0.000 0.985 40 V HN 0.653 nan 8.190 nan 0.000 0.459 41 V N 4.370 124.372 119.914 0.148 0.000 2.370 41 V HA 0.317 4.437 4.120 0.001 0.000 0.283 41 V C -0.023 176.202 176.094 0.218 0.000 1.023 41 V CA -0.784 61.640 62.300 0.206 0.000 0.857 41 V CB 1.578 33.586 31.823 0.309 0.000 0.985 41 V HN 0.791 nan 8.190 nan 0.000 0.443 42 D N 3.728 124.253 120.400 0.209 0.000 2.417 42 D HA 0.139 4.779 4.640 0.001 0.000 0.250 42 D C 0.867 177.200 176.300 0.056 0.000 1.166 42 D CA 0.121 54.219 54.000 0.164 0.000 0.881 42 D CB 2.248 43.165 40.800 0.196 0.000 1.164 42 D HN 0.241 nan 8.370 nan 0.000 0.467 43 V N 2.222 122.105 119.914 -0.051 0.000 2.251 43 V HA -0.035 4.085 4.120 0.001 0.000 0.237 43 V C 0.992 176.967 176.094 -0.199 0.000 1.040 43 V CA 1.081 63.349 62.300 -0.054 0.000 1.005 43 V CB -0.182 31.636 31.823 -0.010 0.000 0.645 43 V HN 0.912 nan 8.190 nan 0.000 0.458 44 C N -2.193 116.854 119.300 -0.423 0.000 3.231 44 C HA 0.519 4.979 4.460 0.001 0.000 0.343 44 C C -0.134 174.426 174.990 -0.717 0.000 1.349 44 C CA -0.726 58.000 59.018 -0.486 0.000 1.209 44 C CB 0.758 28.261 27.740 -0.396 0.000 1.475 44 C HN 0.537 nan 8.230 nan 0.000 0.460 45 H N -0.222 118.749 119.070 -0.164 0.000 2.885 45 H HA 0.280 4.836 4.556 0.001 0.000 0.254 45 H C 0.914 176.165 175.328 -0.128 0.000 1.185 45 H CA 0.340 56.291 56.048 -0.161 0.000 1.029 45 H CB 0.836 30.497 29.762 -0.169 0.000 1.743 45 H HN 0.718 nan 8.280 nan 0.000 0.632 46 S N 0.988 116.639 115.700 -0.081 0.000 2.540 46 S HA 0.076 4.547 4.470 0.001 0.000 0.218 46 S C 1.132 175.704 174.600 -0.047 0.000 0.977 46 S CA -0.358 57.791 58.200 -0.084 0.000 0.918 46 S CB 0.235 63.355 63.200 -0.135 0.000 0.806 46 S HN 0.412 nan 8.310 nan 0.000 0.496 47 M N 1.304 120.919 119.600 0.026 0.000 2.252 47 M HA 0.166 4.646 4.480 0.001 0.000 0.321 47 M C -0.237 176.050 176.300 -0.023 0.000 1.070 47 M CA 0.345 55.729 55.300 0.141 0.000 1.143 47 M CB -0.520 32.210 32.600 0.217 0.000 1.498 47 M HN -0.169 nan 8.290 nan 0.000 0.445 48 T N 3.468 118.000 114.554 -0.037 0.000 2.831 48 T HA 0.184 4.534 4.350 0.001 0.000 0.291 48 T C -2.269 172.284 174.700 -0.246 0.000 0.981 48 T CA -0.484 61.532 62.100 -0.140 0.000 1.174 48 T CB -0.518 68.295 68.868 -0.092 0.000 0.929 48 T HN 0.516 nan 8.240 nan 0.000 0.532 49 P HA -0.090 nan 4.420 nan 0.000 0.261 49 P C 0.329 177.196 177.300 -0.722 0.000 1.173 49 P CA 0.271 62.816 63.100 -0.925 0.000 0.760 49 P CB 0.100 30.742 31.700 -1.764 0.000 0.783 50 W N 0.058 121.366 121.300 0.014 0.000 1.828 50 W HA -0.171 4.489 4.660 0.001 0.000 0.253 50 W C -0.011 176.490 176.519 -0.030 0.000 1.019 50 W CA 0.297 57.642 57.345 0.001 0.000 0.447 50 W CB -2.277 27.184 29.460 0.002 0.000 2.033 50 W HN 0.354 nan 8.180 nan 0.000 1.268 51 D N 2.057 122.492 120.400 0.057 0.000 2.494 51 D HA 0.348 4.989 4.640 0.001 0.000 0.217 51 D C 1.424 177.677 176.300 -0.079 0.000 1.153 51 D CA 0.667 54.651 54.000 -0.027 0.000 0.954 51 D CB 0.566 41.327 40.800 -0.065 0.000 1.034 51 D HN -0.020 nan 8.370 nan 0.000 0.518 52 V N 1.669 121.533 119.914 -0.083 0.000 2.490 52 V HA -0.189 3.932 4.120 0.001 0.000 0.250 52 V C 1.705 177.683 176.094 -0.193 0.000 1.061 52 V CA 1.229 63.490 62.300 -0.065 0.000 1.064 52 V CB -0.604 31.250 31.823 0.051 0.000 0.670 52 V HN 0.190 nan 8.190 nan 0.000 0.461 53 E N 0.919 120.806 120.200 -0.523 0.000 2.110 53 E HA -0.173 4.177 4.350 0.001 0.000 0.193 53 E C 2.222 178.648 176.600 -0.290 0.000 0.988 53 E CA 1.624 57.648 56.400 -0.626 0.000 0.804 53 E CB -0.312 28.950 29.700 -0.729 0.000 0.745 53 E HN 0.860 nan 8.360 nan 0.000 0.458 54 E N 0.073 120.106 120.200 -0.278 0.000 2.046 54 E HA -0.119 4.232 4.350 0.001 0.000 0.190 54 E C 2.206 178.488 176.600 -0.530 0.000 0.982 54 E CA 1.063 57.245 56.400 -0.363 0.000 0.800 54 E CB -0.294 29.250 29.700 -0.259 0.000 0.756 54 E HN 0.291 nan 8.360 nan 0.000 0.449 55 G N 0.985 109.625 108.800 -0.266 0.000 2.469 55 G HA2 -0.326 3.634 3.960 0.001 0.000 0.219 55 G HA3 -0.326 3.634 3.960 0.001 0.000 0.219 55 G C 1.677 176.524 174.900 -0.087 0.000 1.150 55 G CA 1.181 46.207 45.100 -0.124 0.000 0.763 55 G HN 0.431 nan 8.290 nan 0.000 0.561 56 A N 0.818 123.617 122.820 -0.035 0.000 1.917 56 A HA -0.110 4.210 4.320 0.001 0.000 0.219 56 A C 2.434 180.017 177.584 -0.002 0.000 1.182 56 A CA 1.811 53.878 52.037 0.050 0.000 0.633 56 A CB -0.461 18.673 19.000 0.224 0.000 0.819 56 A HN 0.385 nan 8.150 nan 0.000 0.448 57 R N -1.788 118.637 120.500 -0.124 0.000 2.127 57 R HA -0.155 4.185 4.340 0.001 0.000 0.238 57 R C 1.465 177.783 176.300 0.030 0.000 1.134 57 R CA 1.620 57.659 56.100 -0.102 0.000 0.975 57 R CB -0.395 29.766 30.300 -0.232 0.000 0.865 57 R HN 0.691 nan 8.270 nan 0.000 0.447 58 Y N 0.007 120.358 120.300 0.085 0.000 2.529 58 Y HA 0.064 4.614 4.550 0.001 0.000 0.290 58 Y C 1.854 177.798 175.900 0.073 0.000 1.177 58 Y CA -0.046 58.099 58.100 0.075 0.000 1.305 58 Y CB -0.191 38.288 38.460 0.031 0.000 1.047 58 Y HN 0.158 nan 8.280 nan 0.000 0.522 59 I N -5.727 114.954 120.570 0.185 0.000 4.456 59 I HA 0.172 4.342 4.170 0.001 0.000 0.329 59 I C 1.525 177.701 176.117 0.098 0.000 1.313 59 I CA 0.274 61.656 61.300 0.137 0.000 1.205 59 I CB -0.277 37.841 38.000 0.197 0.000 1.179 59 I HN -0.171 nan 8.210 nan 0.000 0.419 60 V N 2.464 122.447 119.914 0.115 0.000 2.548 60 V HA -0.137 3.983 4.120 0.001 0.000 0.249 60 V C 1.643 177.893 176.094 0.259 0.000 1.055 60 V CA 2.382 64.769 62.300 0.145 0.000 1.065 60 V CB -0.431 31.464 31.823 0.121 0.000 0.681 60 V HN 0.436 nan 8.190 nan 0.000 0.462 61 D N -0.565 119.979 120.400 0.241 0.000 2.339 61 D HA 0.087 4.728 4.640 0.001 0.000 0.217 61 D C 1.981 178.531 176.300 0.417 0.000 1.050 61 D CA 0.310 54.506 54.000 0.328 0.000 0.856 61 D CB 0.277 41.290 40.800 0.356 0.000 0.922 61 D HN 0.417 nan 8.370 nan 0.000 0.518 62 L N 0.952 122.314 121.223 0.232 0.000 2.046 62 L HA -0.108 4.233 4.340 0.001 0.000 0.208 62 L C -0.402 176.670 176.870 0.337 0.000 1.077 62 L CA 1.358 56.362 54.840 0.274 0.000 0.747 62 L CB -1.651 40.273 42.059 -0.226 0.000 0.896 62 L HN 0.002 nan 8.230 nan 0.000 0.432 63 P HA -0.217 nan 4.420 nan 0.000 0.215 63 P C 1.271 178.508 177.300 -0.106 0.000 1.157 63 P CA 1.471 64.368 63.100 -0.338 0.000 0.874 63 P CB -0.186 31.120 31.700 -0.658 0.000 0.790 64 R N -1.268 119.260 120.500 0.047 0.000 2.241 64 R HA -0.080 4.260 4.340 0.001 0.000 0.224 64 R C 1.475 177.768 176.300 -0.011 0.000 1.101 64 R CA 1.437 57.591 56.100 0.090 0.000 0.995 64 R CB -1.376 28.993 30.300 0.115 0.000 0.870 64 R HN 0.160 nan 8.270 nan 0.000 0.463 65 F N -0.085 120.017 119.950 0.254 0.000 2.615 65 F HA 0.267 4.794 4.527 0.001 0.000 0.297 65 F C 0.499 176.254 175.800 -0.074 0.000 1.124 65 F CA 0.098 58.163 58.000 0.108 0.000 1.451 65 F CB 0.119 39.163 39.000 0.073 0.000 1.103 65 F HN -0.159 nan 8.300 nan 0.000 0.569 66 F N 0.184 120.309 119.950 0.292 0.000 2.470 66 F HA 0.445 4.972 4.527 0.001 0.000 0.329 66 F C -2.064 173.856 175.800 0.199 0.000 1.072 66 F CA -2.995 55.153 58.000 0.247 0.000 0.989 66 F CB 0.591 39.790 39.000 0.332 0.000 1.193 66 F HN -0.383 nan 8.300 nan 0.000 0.481 67 P HA 0.022 nan 4.420 nan 0.000 0.267 67 P C -0.984 176.361 177.300 0.076 0.000 1.200 67 P CA -0.094 63.044 63.100 0.062 0.000 0.772 67 P CB 0.412 32.108 31.700 -0.007 0.000 0.855 68 E N 1.163 121.306 120.200 -0.096 0.000 2.452 68 E HA 0.275 4.625 4.350 0.001 0.000 0.261 68 E C 1.456 177.872 176.600 -0.306 0.000 0.987 68 E CA 1.824 57.992 56.400 -0.387 0.000 0.926 68 E CB -0.408 29.128 29.700 -0.272 0.000 0.934 68 E HN 0.736 nan 8.360 nan 0.000 0.452 69 G N 2.432 110.978 108.800 -0.422 0.000 2.176 69 G HA2 -0.276 3.684 3.960 0.001 0.000 0.232 69 G HA3 -0.276 3.684 3.960 0.001 0.000 0.232 69 G C 0.486 175.261 174.900 -0.207 0.000 0.986 69 G CA 0.069 45.025 45.100 -0.240 0.000 0.643 69 G HN 0.571 nan 8.290 nan 0.000 0.522 70 T N 0.964 115.387 114.554 -0.217 0.000 2.940 70 T HA 0.419 4.769 4.350 0.001 0.000 0.309 70 T C 0.444 174.863 174.700 -0.468 0.000 1.056 70 T CA 0.472 62.389 62.100 -0.305 0.000 1.137 70 T CB 1.974 70.669 68.868 -0.288 0.000 0.976 70 T HN 0.533 nan 8.240 nan 0.000 0.547 71 V N 4.514 124.108 119.914 -0.533 0.000 2.384 71 V HA 0.414 4.534 4.120 0.001 0.000 0.287 71 V C -0.587 175.124 176.094 -0.639 0.000 1.020 71 V CA -0.798 61.241 62.300 -0.435 0.000 0.850 71 V CB 0.874 32.566 31.823 -0.218 0.000 0.987 71 V HN 0.719 nan 8.190 nan 0.000 0.436 72 F N 3.335 123.084 119.950 -0.336 0.000 2.391 72 F HA 0.665 5.192 4.527 0.001 0.000 0.359 72 F C 0.683 176.398 175.800 -0.141 0.000 1.122 72 F CA -0.507 57.258 58.000 -0.393 0.000 1.120 72 F CB 1.292 39.738 39.000 -0.923 0.000 1.142 72 F HN 0.517 nan 8.300 nan 0.000 0.483 73 A N 2.804 125.701 122.820 0.130 0.000 2.253 73 A HA 0.648 4.968 4.320 0.001 0.000 0.316 73 A C -0.107 177.701 177.584 0.374 0.000 1.327 73 A CA -0.432 51.727 52.037 0.203 0.000 0.917 73 A CB -0.084 18.957 19.000 0.068 0.000 1.162 73 A HN 0.717 nan 8.150 nan 0.000 0.535 74 T N -0.575 114.173 114.554 0.324 0.000 2.879 74 T HA 0.709 5.059 4.350 0.001 0.000 0.290 74 T C -0.618 174.233 174.700 0.253 0.000 0.993 74 T CA -0.515 61.761 62.100 0.294 0.000 0.975 74 T CB 1.625 70.665 68.868 0.288 0.000 0.981 74 T HN 0.807 nan 8.240 nan 0.000 0.439 75 T N 1.568 116.265 114.554 0.238 0.000 3.172 75 T HA 0.611 4.961 4.350 0.001 0.000 0.320 75 T C -1.390 173.425 174.700 0.191 0.000 1.085 75 T CA -0.344 61.896 62.100 0.233 0.000 1.052 75 T CB 1.873 70.977 68.868 0.393 0.000 1.107 75 T HN 0.980 nan 8.240 nan 0.000 0.458 76 T N 4.150 118.792 114.554 0.146 0.000 2.879 76 T HA 0.577 4.927 4.350 0.001 0.000 0.290 76 T C -1.593 173.237 174.700 0.216 0.000 0.993 76 T CA -0.360 61.855 62.100 0.190 0.000 0.975 76 T CB 0.972 69.919 68.868 0.131 0.000 0.981 76 T HN 0.663 nan 8.240 nan 0.000 0.439 77 Y N 6.745 127.203 120.300 0.264 0.000 2.495 77 Y HA 0.312 4.862 4.550 0.001 0.000 0.362 77 Y C -1.523 174.497 175.900 0.199 0.000 0.956 77 Y CA -2.145 56.097 58.100 0.236 0.000 1.127 77 Y CB 1.512 40.128 38.460 0.260 0.000 1.173 77 Y HN 0.576 nan 8.280 nan 0.000 0.639 78 P HA -0.132 nan 4.420 nan 0.000 0.225 78 P C 0.893 178.219 177.300 0.042 0.000 1.148 78 P CA 1.061 64.212 63.100 0.085 0.000 0.779 78 P CB 0.350 31.962 31.700 -0.147 0.000 0.780 79 A N -0.314 122.612 122.820 0.175 0.000 2.370 79 A HA 0.130 4.450 4.320 0.001 0.000 0.238 79 A C 1.014 178.635 177.584 0.061 0.000 1.289 79 A CA -0.024 52.085 52.037 0.121 0.000 0.885 79 A CB -1.284 17.812 19.000 0.160 0.000 0.961 79 A HN 0.164 nan 8.150 nan 0.000 0.499 80 T N -0.305 114.244 114.554 -0.009 0.000 2.933 80 T HA 0.343 4.694 4.350 0.001 0.000 0.306 80 T C 1.443 175.654 174.700 -0.815 0.000 1.045 80 T CA 1.649 63.416 62.100 -0.556 0.000 1.143 80 T CB 0.012 68.697 68.868 -0.306 0.000 1.003 80 T HN 1.712 nan 8.240 nan 0.000 0.540 81 G N 3.127 110.846 108.800 -1.803 0.000 2.159 81 G HA2 -0.248 3.713 3.960 0.001 0.000 0.256 81 G HA3 -0.248 3.713 3.960 0.001 0.000 0.256 81 G C 0.329 175.011 174.900 -0.363 0.000 0.977 81 G CA 0.835 45.394 45.100 -0.901 0.000 0.652 81 G HN 1.349 nan 8.290 nan 0.000 0.531 82 T N -3.421 110.968 114.554 -0.276 0.000 2.893 82 T HA 0.617 4.967 4.350 0.001 0.000 0.279 82 T C 1.754 176.538 174.700 0.140 0.000 0.991 82 T CA 0.970 63.059 62.100 -0.018 0.000 0.950 82 T CB 1.111 69.981 68.868 0.003 0.000 1.223 82 T HN 0.882 nan 8.240 nan 0.000 0.585 83 T N -2.203 112.421 114.554 0.117 0.000 3.113 83 T HA 0.070 4.421 4.350 0.001 0.000 0.263 83 T C 1.095 175.890 174.700 0.159 0.000 1.143 83 T CA 0.610 62.788 62.100 0.130 0.000 1.090 83 T CB -0.880 68.037 68.868 0.082 0.000 0.922 83 T HN 0.772 nan 8.240 nan 0.000 0.521 84 T N 2.576 117.248 114.554 0.197 0.000 2.946 84 T HA 0.175 4.526 4.350 0.001 0.000 0.312 84 T C -0.087 174.775 174.700 0.269 0.000 1.066 84 T CA -0.150 62.087 62.100 0.229 0.000 1.138 84 T CB 0.066 69.103 68.868 0.281 0.000 1.014 84 T HN 0.253 nan 8.240 nan 0.000 0.544 85 R N 3.326 123.944 120.500 0.197 0.000 2.750 85 R HA 0.438 4.779 4.340 0.001 0.000 0.281 85 R C 0.080 176.489 176.300 0.182 0.000 0.972 85 R CA -0.725 55.476 56.100 0.167 0.000 0.912 85 R CB 1.864 32.215 30.300 0.085 0.000 1.187 85 R HN 0.679 nan 8.270 nan 0.000 0.464 86 S N 0.285 116.108 115.700 0.205 0.000 2.580 86 S HA 0.104 4.574 4.470 0.001 0.000 0.266 86 S C 0.023 174.681 174.600 0.097 0.000 1.354 86 S CA -0.480 57.822 58.200 0.170 0.000 1.008 86 S CB 0.882 64.201 63.200 0.199 0.000 0.898 86 S HN 0.378 nan 8.310 nan 0.000 0.555 87 V N 0.800 120.755 119.914 0.069 0.000 2.581 87 V HA 0.808 4.928 4.120 0.001 0.000 0.303 87 V C -0.515 175.629 176.094 0.082 0.000 1.041 87 V CA -0.617 61.714 62.300 0.050 0.000 0.907 87 V CB 1.321 33.133 31.823 -0.017 0.000 0.994 87 V HN 0.978 nan 8.190 nan 0.000 0.442 88 A N 6.180 129.070 122.820 0.117 0.000 2.335 88 A HA 0.819 5.140 4.320 0.001 0.000 0.304 88 A C -0.810 176.883 177.584 0.182 0.000 1.118 88 A CA -0.236 51.898 52.037 0.161 0.000 0.757 88 A CB 1.536 20.642 19.000 0.177 0.000 1.188 88 A HN 1.833 nan 8.150 nan 0.000 0.460 89 V N 0.297 120.314 119.914 0.171 0.000 2.656 89 V HA 0.753 4.873 4.120 0.001 0.000 0.307 89 V C -0.230 176.013 176.094 0.249 0.000 1.051 89 V CA -1.005 61.386 62.300 0.152 0.000 0.893 89 V CB 1.615 33.431 31.823 -0.012 0.000 0.999 89 V HN 0.964 nan 8.190 nan 0.000 0.426 90 R N 4.584 125.245 120.500 0.269 0.000 2.207 90 R HA 0.638 4.978 4.340 0.001 0.000 0.334 90 R C -0.011 176.468 176.300 0.297 0.000 1.013 90 R CA -0.616 55.647 56.100 0.272 0.000 0.858 90 R CB 0.993 31.433 30.300 0.232 0.000 1.094 90 R HN 0.978 nan 8.270 nan 0.000 0.457 91 I N 0.953 121.720 120.570 0.328 0.000 3.079 91 I HA 0.229 4.400 4.170 0.001 0.000 0.295 91 I C 0.757 177.045 176.117 0.285 0.000 1.094 91 I CA -0.614 60.875 61.300 0.315 0.000 1.295 91 I CB 1.134 39.312 38.000 0.296 0.000 1.443 91 I HN 0.645 nan 8.210 nan 0.000 0.607 92 K N 0.976 121.531 120.400 0.259 0.000 2.139 92 K HA 0.153 4.474 4.320 0.001 0.000 0.217 92 K C 0.340 177.090 176.600 0.250 0.000 1.025 92 K CA -0.005 56.406 56.287 0.205 0.000 0.947 92 K CB 0.134 32.716 32.500 0.136 0.000 0.897 92 K HN 0.660 nan 8.250 nan 0.000 0.457 93 Q N 0.831 120.786 119.800 0.258 0.000 2.288 93 Q HA 0.143 4.483 4.340 0.001 0.000 0.258 93 Q C 0.523 176.785 176.000 0.435 0.000 0.957 93 Q CA 0.082 56.061 55.803 0.292 0.000 0.919 93 Q CB 1.689 30.542 28.738 0.192 0.000 1.185 93 Q HN 0.486 nan 8.270 nan 0.000 0.408 94 A N 3.449 126.552 122.820 0.471 0.000 1.933 94 A HA 0.151 4.472 4.320 0.001 0.000 0.218 94 A C 0.711 178.594 177.584 0.498 0.000 1.175 94 A CA 1.186 53.511 52.037 0.480 0.000 0.628 94 A CB -0.337 18.987 19.000 0.539 0.000 0.814 94 A HN 1.177 nan 8.150 nan 0.000 0.444 95 A N -1.511 121.538 122.820 0.381 0.000 2.435 95 A HA -0.042 4.279 4.320 0.001 0.000 0.686 95 A C -0.038 177.427 177.584 -0.197 0.000 0.138 95 A CA 0.504 52.558 52.037 0.029 0.000 0.026 95 A CB -1.524 17.401 19.000 -0.124 0.000 3.973 95 A HN 0.563 nan 8.150 nan 0.000 0.548 96 K N 0.663 120.709 120.400 -0.590 0.000 2.187 96 K HA 0.534 4.854 4.320 0.001 0.000 0.247 96 K C 0.962 177.381 176.600 -0.302 0.000 1.019 96 K CA 0.583 56.459 56.287 -0.686 0.000 0.893 96 K CB 0.642 32.664 32.500 -0.797 0.000 1.025 96 K HN 1.565 nan 8.250 nan 0.000 0.500 97 G N -1.441 107.226 108.800 -0.221 0.000 2.634 97 G HA2 0.572 4.533 3.960 0.001 0.000 0.309 97 G HA3 0.572 4.533 3.960 0.001 0.000 0.309 97 G C -0.641 174.228 174.900 -0.053 0.000 1.299 97 G CA -0.183 44.864 45.100 -0.088 0.000 0.798 97 G HN 0.842 nan 8.290 nan 0.000 0.490 98 G N -1.924 106.881 108.800 0.008 0.000 2.710 98 G HA2 0.360 4.320 3.960 0.001 0.000 0.668 98 G HA3 0.360 4.320 3.960 0.001 0.000 0.668 98 G C 1.169 176.029 174.900 -0.066 0.000 1.320 98 G CA 0.816 45.923 45.100 0.011 0.000 0.860 98 G HN 2.098 nan 8.290 nan 0.000 0.538 99 A N -0.482 122.309 122.820 -0.049 0.000 1.978 99 A HA -0.035 4.286 4.320 0.001 0.000 0.220 99 A C 2.361 179.872 177.584 -0.121 0.000 1.170 99 A CA 2.381 54.363 52.037 -0.091 0.000 0.636 99 A CB -0.241 18.766 19.000 0.012 0.000 0.810 99 A HN 0.721 nan 8.150 nan 0.000 0.448 100 R N -2.194 118.261 120.500 -0.074 0.000 2.254 100 R HA 0.288 4.629 4.340 0.001 0.000 0.193 100 R C 0.600 176.831 176.300 -0.115 0.000 0.929 100 R CA 0.517 56.568 56.100 -0.082 0.000 1.038 100 R CB 0.261 30.544 30.300 -0.027 0.000 1.009 100 R HN 0.714 nan 8.270 nan 0.000 0.512 101 G N 2.940 111.665 108.800 -0.125 0.000 2.884 101 G HA2 -0.209 3.752 3.960 0.001 0.000 0.261 101 G HA3 -0.209 3.752 3.960 0.001 0.000 0.261 101 G C -0.548 174.225 174.900 -0.212 0.000 1.025 101 G CA 0.024 45.023 45.100 -0.167 0.000 1.228 101 G HN 0.364 nan 8.290 nan 0.000 0.558 102 Q N -0.366 119.297 119.800 -0.228 0.000 2.565 102 Q HA 0.691 5.032 4.340 0.001 0.000 0.294 102 Q C -0.381 175.452 176.000 -0.278 0.000 1.005 102 Q CA -1.550 54.106 55.803 -0.245 0.000 0.771 102 Q CB 1.524 30.216 28.738 -0.077 0.000 1.486 102 Q HN 0.388 nan 8.270 nan 0.000 0.422 103 W N 0.525 121.818 121.300 -0.012 0.000 2.170 103 W HA 0.530 5.191 4.660 0.001 0.000 0.336 103 W C 0.337 176.844 176.519 -0.020 0.000 1.283 103 W CA -0.359 56.978 57.345 -0.012 0.000 1.224 103 W CB 0.920 30.396 29.460 0.027 0.000 1.132 103 W HN 0.723 nan 8.180 nan 0.000 0.571 104 A N 2.141 125.122 122.820 0.268 0.000 2.279 104 A HA 0.889 5.209 4.320 0.001 0.000 0.303 104 A C 0.367 178.121 177.584 0.284 0.000 1.108 104 A CA 0.327 52.462 52.037 0.163 0.000 0.830 104 A CB 0.494 19.434 19.000 -0.099 0.000 1.106 104 A HN 1.315 nan 8.150 nan 0.000 0.493 105 G N -0.567 108.385 108.800 0.254 0.000 2.462 105 G HA2 0.406 4.367 3.960 0.001 0.000 0.685 105 G HA3 0.406 4.367 3.960 0.001 0.000 0.685 105 G C -0.079 174.832 174.900 0.018 0.000 1.295 105 G CA -0.120 45.095 45.100 0.192 0.000 0.941 105 G HN 2.018 nan 8.290 nan 0.000 0.554 106 S N -0.127 115.528 115.700 -0.075 0.000 2.617 106 S HA 0.770 5.240 4.470 0.001 0.000 0.259 106 S C 1.728 176.251 174.600 -0.129 0.000 1.301 106 S CA 0.926 59.082 58.200 -0.073 0.000 0.984 106 S CB 0.991 64.154 63.200 -0.061 0.000 0.954 106 S HN 2.890 nan 8.310 nan 0.000 0.572 107 G N 1.048 109.802 108.800 -0.077 0.000 2.574 107 G HA2 -0.110 3.850 3.960 0.001 0.000 0.286 107 G HA3 -0.110 3.850 3.960 0.001 0.000 0.286 107 G C 0.807 175.680 174.900 -0.045 0.000 1.212 107 G CA 0.603 45.661 45.100 -0.071 0.000 0.979 107 G HN 1.919 nan 8.290 nan 0.000 0.557 108 A N 0.661 123.455 122.820 -0.043 0.000 2.259 108 A HA 0.624 4.945 4.320 0.001 0.000 0.208 108 A C 1.986 179.598 177.584 0.047 0.000 1.201 108 A CA 1.703 53.747 52.037 0.011 0.000 0.824 108 A CB -1.016 17.999 19.000 0.024 0.000 0.838 108 A HN 2.889 nan 8.150 nan 0.000 0.485 109 G N -1.677 107.102 108.800 -0.035 0.000 2.712 109 G HA2 -0.047 3.913 3.960 0.001 0.000 0.683 109 G HA3 -0.047 3.913 3.960 0.001 0.000 0.683 109 G C -0.618 174.212 174.900 -0.117 0.000 1.320 109 G CA -0.671 44.431 45.100 0.004 0.000 0.847 109 G HN 0.378 nan 8.290 nan 0.000 0.553 110 F N 1.529 121.482 119.950 0.005 0.000 2.335 110 F HA 0.436 4.964 4.527 0.001 0.000 0.365 110 F C 1.005 176.510 175.800 -0.492 0.000 1.122 110 F CA -0.166 57.748 58.000 -0.143 0.000 1.151 110 F CB 1.486 40.446 39.000 -0.067 0.000 1.282 110 F HN 0.600 nan 8.300 nan 0.000 0.513 111 E N 4.387 124.243 120.200 -0.573 0.000 2.344 111 E HA 0.159 4.510 4.350 0.001 0.000 0.270 111 E C -0.277 175.879 176.600 -0.740 0.000 1.021 111 E CA -0.613 55.021 56.400 -1.277 0.000 0.887 111 E CB 0.561 29.811 29.700 -0.749 0.000 0.997 111 E HN 0.367 nan 8.360 nan 0.000 0.429 112 R N 2.317 122.271 120.500 -0.910 0.000 2.407 112 R HA 0.403 4.744 4.340 0.001 0.000 0.303 112 R C -0.368 175.881 176.300 -0.084 0.000 0.981 112 R CA -0.646 55.303 56.100 -0.253 0.000 0.905 112 R CB 1.506 31.834 30.300 0.047 0.000 1.099 112 R HN 0.571 nan 8.270 nan 0.000 0.459 113 A N 2.622 125.433 122.820 -0.015 0.000 2.406 113 A HA 0.110 4.430 4.320 0.001 0.000 0.243 113 A C 0.186 177.839 177.584 0.114 0.000 1.082 113 A CA -0.173 51.881 52.037 0.029 0.000 0.786 113 A CB 0.186 19.184 19.000 -0.003 0.000 1.029 113 A HN 0.675 nan 8.150 nan 0.000 0.495 114 E N -0.242 120.032 120.200 0.123 0.000 2.392 114 E HA 0.375 4.725 4.350 0.001 0.000 0.259 114 E C 1.015 177.690 176.600 0.124 0.000 1.108 114 E CA 0.744 57.239 56.400 0.159 0.000 0.916 114 E CB 0.314 30.096 29.700 0.137 0.000 0.989 114 E HN 1.328 nan 8.360 nan 0.000 0.432 115 G N 1.478 110.375 108.800 0.161 0.000 2.198 115 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 115 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 115 G C 0.549 175.494 174.900 0.075 0.000 1.025 115 G CA 0.561 45.740 45.100 0.130 0.000 0.769 115 G HN 0.393 nan 8.290 nan 0.000 0.507 116 S N -1.195 114.531 115.700 0.043 0.000 2.539 116 S HA 0.442 4.912 4.470 0.001 0.000 0.221 116 S C -0.095 174.168 174.600 -0.563 0.000 0.987 116 S CA 0.034 58.073 58.200 -0.267 0.000 0.929 116 S CB 0.353 63.315 63.200 -0.396 0.000 0.832 116 S HN 0.516 nan 8.310 nan 0.000 0.492 117 Y N 0.215 120.597 120.300 0.137 0.000 2.457 117 Y HA 0.583 5.133 4.550 0.001 0.000 0.343 117 Y C -0.418 175.593 175.900 0.185 0.000 0.994 117 Y CA -1.026 57.165 58.100 0.152 0.000 1.031 117 Y CB 1.104 39.749 38.460 0.309 0.000 1.246 117 Y HN -0.053 nan 8.280 nan 0.000 0.449 118 I N 3.132 123.845 120.570 0.238 0.000 2.441 118 I HA 0.381 4.551 4.170 0.001 0.000 0.295 118 I C -1.209 175.051 176.117 0.238 0.000 0.994 118 I CA -0.834 60.608 61.300 0.236 0.000 1.144 118 I CB 1.507 39.583 38.000 0.126 0.000 1.314 118 I HN 0.550 nan 8.210 nan 0.000 0.445 119 Y N 6.026 126.454 120.300 0.214 0.000 2.429 119 Y HA 0.643 5.193 4.550 0.001 0.000 0.342 119 Y C -0.288 175.689 175.900 0.129 0.000 1.004 119 Y CA -0.717 57.503 58.100 0.200 0.000 1.075 119 Y CB 2.255 40.796 38.460 0.135 0.000 1.214 119 Y HN 0.371 nan 8.280 nan 0.000 0.455 120 I N 2.654 123.390 120.570 0.277 0.000 2.533 120 I HA 0.880 5.050 4.170 0.001 0.000 0.290 120 I C -1.447 174.788 176.117 0.197 0.000 1.056 120 I CA -0.340 61.076 61.300 0.192 0.000 1.057 120 I CB 1.098 39.176 38.000 0.131 0.000 1.240 120 I HN 0.716 nan 8.210 nan 0.000 0.423 121 A N 7.747 130.658 122.820 0.151 0.000 2.610 121 A HA 0.821 5.141 4.320 0.001 0.000 0.291 121 A C -3.023 174.575 177.584 0.023 0.000 1.086 121 A CA -1.239 50.865 52.037 0.111 0.000 0.677 121 A CB 1.588 20.646 19.000 0.096 0.000 1.278 121 A HN 0.425 nan 8.150 nan 0.000 0.414 122 P HA 0.028 nan 4.420 nan 0.000 0.268 122 P C -0.625 176.579 177.300 -0.160 0.000 1.208 122 P CA 0.053 62.901 63.100 -0.420 0.000 0.777 122 P CB 0.405 31.484 31.700 -1.035 0.000 0.875 123 N N 2.576 121.227 118.700 -0.083 0.000 3.188 123 N HA -0.005 4.736 4.740 0.001 0.000 0.279 123 N C 0.072 175.559 175.510 -0.037 0.000 1.213 123 N CA -0.230 52.795 53.050 -0.042 0.000 1.138 123 N CB -1.253 37.231 38.487 -0.005 0.000 1.417 123 N HN 0.284 nan 8.380 nan 0.000 0.526 124 N N 0.528 119.199 118.700 -0.048 0.000 2.240 124 N HA 0.204 4.945 4.740 0.001 0.000 0.240 124 N C 0.849 176.388 175.510 0.050 0.000 1.277 124 N CA 0.104 53.150 53.050 -0.008 0.000 0.873 124 N CB 0.182 38.649 38.487 -0.034 0.000 1.222 124 N HN 0.242 nan 8.380 nan 0.000 0.507 125 G N 0.433 109.254 108.800 0.035 0.000 2.195 125 G HA2 -0.299 3.662 3.960 0.001 0.000 0.224 125 G HA3 -0.299 3.662 3.960 0.001 0.000 0.224 125 G C 0.648 175.630 174.900 0.137 0.000 0.990 125 G CA 0.261 45.411 45.100 0.085 0.000 0.639 125 G HN 0.323 nan 8.290 nan 0.000 0.514 126 L N 0.780 122.066 121.223 0.105 0.000 2.127 126 L HA 0.239 4.579 4.340 0.001 0.000 0.211 126 L C 2.270 179.170 176.870 0.049 0.000 1.089 126 L CA 2.291 57.204 54.840 0.122 0.000 0.757 126 L CB -0.246 41.854 42.059 0.067 0.000 0.899 126 L HN 0.420 nan 8.230 nan 0.000 0.434 127 L N -1.496 119.692 121.223 -0.059 0.000 2.611 127 L HA 0.013 4.353 4.340 0.001 0.000 0.229 127 L C 1.936 178.670 176.870 -0.227 0.000 1.137 127 L CA 0.129 54.870 54.840 -0.166 0.000 0.901 127 L CB -0.794 41.147 42.059 -0.197 0.000 1.098 127 L HN 0.175 nan 8.230 nan 0.000 0.456 128 T N -0.089 114.289 114.554 -0.293 0.000 2.620 128 T HA -0.271 4.079 4.350 0.001 0.000 0.267 128 T C 1.988 176.485 174.700 -0.338 0.000 1.044 128 T CA 2.527 64.342 62.100 -0.475 0.000 1.161 128 T CB -0.269 67.887 68.868 -1.187 0.000 0.862 128 T HN 0.581 nan 8.240 nan 0.000 0.438 129 T N -0.128 114.274 114.554 -0.254 0.000 3.014 129 T HA 0.084 4.434 4.350 0.001 0.000 0.263 129 T C 2.028 176.682 174.700 -0.077 0.000 1.078 129 T CA 0.518 62.539 62.100 -0.131 0.000 1.135 129 T CB -0.597 68.253 68.868 -0.029 0.000 0.895 129 T HN 0.199 nan 8.240 nan 0.000 0.480 130 V N 2.041 121.886 119.914 -0.115 0.000 2.287 130 V HA -0.110 4.010 4.120 0.001 0.000 0.248 130 V C 2.765 178.847 176.094 -0.020 0.000 1.053 130 V CA 1.745 63.978 62.300 -0.113 0.000 1.027 130 V CB -0.761 30.712 31.823 -0.582 0.000 0.646 130 V HN 0.473 nan 8.190 nan 0.000 0.447 131 L N -0.466 120.694 121.223 -0.105 0.000 2.093 131 L HA -0.169 4.172 4.340 0.001 0.000 0.208 131 L C 2.581 179.466 176.870 0.025 0.000 1.085 131 L CA 1.749 56.582 54.840 -0.013 0.000 0.755 131 L CB -0.603 41.405 42.059 -0.085 0.000 0.904 131 L HN 0.417 nan 8.230 nan 0.000 0.435 132 E N 0.478 120.648 120.200 -0.049 0.000 2.072 132 E HA -0.217 4.133 4.350 0.001 0.000 0.191 132 E C 1.833 178.383 176.600 -0.083 0.000 0.985 132 E CA 1.258 57.619 56.400 -0.065 0.000 0.801 132 E CB 0.200 29.837 29.700 -0.104 0.000 0.750 132 E HN 0.529 nan 8.360 nan 0.000 0.452 133 E N -1.336 118.791 120.200 -0.122 0.000 2.400 133 E HA -0.022 4.328 4.350 0.001 0.000 0.195 133 E C 1.507 177.865 176.600 -0.402 0.000 1.012 133 E CA 0.301 56.537 56.400 -0.274 0.000 0.875 133 E CB 0.325 29.825 29.700 -0.334 0.000 0.859 133 E HN 0.382 nan 8.360 nan 0.000 0.498 134 H N -0.652 118.413 119.070 -0.009 0.000 3.017 134 H HA 0.212 4.769 4.556 0.001 0.000 0.255 134 H C 1.100 176.470 175.328 0.071 0.000 0.990 134 H CA 0.677 56.749 56.048 0.041 0.000 1.205 134 H CB 1.158 30.951 29.762 0.052 0.000 1.460 134 H HN 0.154 nan 8.280 nan 0.000 0.478 135 G N 1.369 110.267 108.800 0.164 0.000 2.877 135 G HA2 -0.241 3.720 3.960 0.001 0.000 0.279 135 G HA3 -0.241 3.720 3.960 0.001 0.000 0.279 135 G C -0.718 174.347 174.900 0.274 0.000 1.431 135 G CA 0.044 45.239 45.100 0.158 0.000 0.883 135 G HN 0.562 nan 8.290 nan 0.000 0.547 136 Y N -3.129 117.200 120.300 0.048 0.000 2.625 136 Y HA 0.762 5.312 4.550 0.001 0.000 0.338 136 Y C 0.558 176.485 175.900 0.044 0.000 1.123 136 Y CA -1.252 56.882 58.100 0.057 0.000 1.046 136 Y CB 0.950 39.429 38.460 0.032 0.000 1.299 136 Y HN 0.456 nan 8.280 nan 0.000 0.464 137 L N 0.600 121.883 121.223 0.101 0.000 2.500 137 L HA 0.337 4.678 4.340 0.001 0.000 0.219 137 L C -0.220 176.674 176.870 0.039 0.000 1.057 137 L CA 0.370 55.217 54.840 0.012 0.000 0.854 137 L CB 0.437 42.543 42.059 0.079 0.000 1.078 137 L HN 0.853 nan 8.230 nan 0.000 0.480 138 E N -0.324 119.993 120.200 0.196 0.000 2.390 138 E HA 0.719 5.069 4.350 0.001 0.000 0.280 138 E C -1.466 175.199 176.600 0.108 0.000 0.992 138 E CA -1.004 55.456 56.400 0.099 0.000 0.790 138 E CB 2.380 32.133 29.700 0.089 0.000 1.248 138 E HN -0.089 nan 8.360 nan 0.000 0.447 139 A N 1.549 124.217 122.820 -0.254 0.000 2.459 139 A HA 0.675 4.995 4.320 0.001 0.000 0.296 139 A C -2.047 175.221 177.584 -0.526 0.000 1.039 139 A CA -0.640 51.253 52.037 -0.241 0.000 0.698 139 A CB 0.943 19.817 19.000 -0.210 0.000 1.261 139 A HN 0.533 nan 8.150 nan 0.000 0.405 140 Y N 0.180 120.507 120.300 0.045 0.000 2.512 140 Y HA 0.518 5.068 4.550 0.001 0.000 0.348 140 Y C 0.276 176.192 175.900 0.027 0.000 0.990 140 Y CA -0.648 57.477 58.100 0.042 0.000 1.033 140 Y CB 1.852 40.347 38.460 0.058 0.000 1.259 140 Y HN 0.792 nan 8.280 nan 0.000 0.461 141 E N 1.477 121.782 120.200 0.174 0.000 2.338 141 E HA 0.349 4.700 4.350 0.001 0.000 0.272 141 E C -1.238 175.429 176.600 0.112 0.000 1.029 141 E CA -0.339 56.127 56.400 0.109 0.000 0.872 141 E CB 0.880 30.626 29.700 0.077 0.000 1.015 141 E HN 0.470 nan 8.360 nan 0.000 0.417 142 V N 5.301 125.261 119.914 0.077 0.000 2.304 142 V HA 0.116 4.236 4.120 0.001 0.000 0.262 142 V C 0.916 177.010 176.094 -0.001 0.000 1.061 142 V CA 0.228 62.551 62.300 0.038 0.000 0.872 142 V CB 0.500 32.344 31.823 0.035 0.000 1.077 142 V HN 0.923 nan 8.190 nan 0.000 0.480 143 T N -0.784 113.763 114.554 -0.012 0.000 2.993 143 T HA 0.120 4.470 4.350 0.001 0.000 0.260 143 T C 0.913 175.581 174.700 -0.053 0.000 0.939 143 T CA 0.313 62.398 62.100 -0.025 0.000 0.886 143 T CB 0.413 69.284 68.868 0.006 0.000 1.209 143 T HN 0.451 nan 8.240 nan 0.000 0.518 144 S N 3.849 119.507 115.700 -0.070 0.000 2.516 144 S HA 0.248 4.718 4.470 0.001 0.000 0.282 144 S C -1.297 173.213 174.600 -0.150 0.000 1.286 144 S CA -1.252 56.894 58.200 -0.089 0.000 1.066 144 S CB 0.937 64.093 63.200 -0.074 0.000 0.884 144 S HN 0.169 nan 8.310 nan 0.000 0.491 145 P HA -0.046 nan 4.420 nan 0.000 0.231 145 P C 0.440 177.633 177.300 -0.178 0.000 1.158 145 P CA 0.826 63.851 63.100 -0.124 0.000 0.763 145 P CB 0.055 31.712 31.700 -0.073 0.000 0.805 146 K N -0.053 120.205 120.400 -0.237 0.000 2.288 146 K HA 0.003 4.323 4.320 0.001 0.000 0.201 146 K C 1.686 177.808 176.600 -0.797 0.000 1.048 146 K CA 1.354 57.416 56.287 -0.374 0.000 0.956 146 K CB -0.039 32.313 32.500 -0.248 0.000 0.746 146 K HN 0.191 nan 8.250 nan 0.000 0.461 147 V N -1.879 117.601 119.914 -0.724 0.000 3.548 147 V HA 0.299 4.420 4.120 0.001 0.000 0.279 147 V C 0.387 176.296 176.094 -0.308 0.000 1.446 147 V CA -0.577 61.250 62.300 -0.789 0.000 1.023 147 V CB -0.351 30.988 31.823 -0.808 0.000 0.820 147 V HN 0.160 nan 8.190 nan 0.000 0.438 148 I N -2.835 117.589 120.570 -0.244 0.000 2.934 148 I HA 0.813 4.983 4.170 0.001 0.000 0.306 148 I C -3.039 172.994 176.117 -0.139 0.000 1.110 148 I CA -2.776 58.424 61.300 -0.166 0.000 1.019 148 I CB 1.921 39.817 38.000 -0.174 0.000 1.227 148 I HN -0.195 nan 8.210 nan 0.000 0.434 149 P HA 0.168 nan 4.420 nan 0.000 0.268 149 P C -0.184 177.065 177.300 -0.086 0.000 1.205 149 P CA 0.022 63.066 63.100 -0.093 0.000 0.771 149 P CB 0.657 32.304 31.700 -0.088 0.000 0.858 150 E N 1.015 121.179 120.200 -0.061 0.000 2.150 150 E HA -0.169 4.181 4.350 0.001 0.000 0.193 150 E C 0.257 176.840 176.600 -0.029 0.000 0.985 150 E CA 1.116 57.489 56.400 -0.044 0.000 0.814 150 E CB 0.023 29.704 29.700 -0.032 0.000 0.752 150 E HN 0.554 nan 8.360 nan 0.000 0.466 151 Q N 1.177 120.963 119.800 -0.024 0.000 2.788 151 Q HA 0.212 4.553 4.340 0.001 0.000 0.261 151 Q C -2.423 173.578 176.000 0.002 0.000 1.029 151 Q CA -1.698 54.103 55.803 -0.003 0.000 0.848 151 Q CB 1.390 30.131 28.738 0.004 0.000 1.185 151 Q HN 0.090 nan 8.270 nan 0.000 0.482 152 P HA 0.004 nan 4.420 nan 0.000 0.271 152 P C -0.264 177.105 177.300 0.116 0.000 1.216 152 P CA -0.262 62.841 63.100 0.005 0.000 0.776 152 P CB 0.921 32.553 31.700 -0.113 0.000 0.881 153 E N 4.181 124.452 120.200 0.118 0.000 2.493 153 E HA -0.005 4.345 4.350 0.001 0.000 0.255 153 E C -1.622 175.118 176.600 0.235 0.000 0.999 153 E CA -1.193 55.303 56.400 0.161 0.000 0.934 153 E CB 0.009 29.815 29.700 0.177 0.000 0.940 153 E HN 0.279 nan 8.360 nan 0.000 0.473 154 P HA -0.169 nan 4.420 nan 0.000 0.216 154 P C 0.743 177.988 177.300 -0.092 0.000 1.153 154 P CA 1.858 64.967 63.100 0.015 0.000 0.858 154 P CB 0.108 31.803 31.700 -0.009 0.000 0.789 155 T N -5.989 108.573 114.554 0.013 0.000 3.144 155 T HA 0.118 4.468 4.350 0.001 0.000 0.249 155 T C 0.380 175.133 174.700 0.088 0.000 1.089 155 T CA 0.012 62.107 62.100 -0.009 0.000 0.989 155 T CB -0.700 68.157 68.868 -0.019 0.000 0.992 155 T HN -0.138 nan 8.240 nan 0.000 0.540 156 F N 1.226 121.210 119.950 0.058 0.000 2.749 156 F HA 0.465 4.992 4.527 0.001 0.000 0.380 156 F C 0.069 175.951 175.800 0.137 0.000 1.365 156 F CA -2.752 55.306 58.000 0.097 0.000 1.186 156 F CB -0.019 39.030 39.000 0.082 0.000 1.080 156 F HN -0.002 nan 8.300 nan 0.000 0.513 157 Y N -0.021 120.283 120.300 0.006 0.000 2.333 157 Y HA -0.042 4.509 4.550 0.001 0.000 0.290 157 Y C 2.470 178.268 175.900 -0.170 0.000 1.144 157 Y CA 1.240 59.132 58.100 -0.347 0.000 1.228 157 Y CB -0.964 36.857 38.460 -1.065 0.000 0.985 157 Y HN 0.287 nan 8.280 nan 0.000 0.542 158 G N -0.501 108.511 108.800 0.355 0.000 2.450 158 G HA2 -0.300 3.660 3.960 0.001 0.000 0.220 158 G HA3 -0.300 3.660 3.960 0.001 0.000 0.220 158 G C 1.938 177.020 174.900 0.304 0.000 1.130 158 G CA 0.972 46.373 45.100 0.502 0.000 0.760 158 G HN 0.332 nan 8.290 nan 0.000 0.557 159 R N -0.045 120.539 120.500 0.140 0.000 2.066 159 R HA 0.015 4.355 4.340 0.001 0.000 0.224 159 R C 2.419 178.620 176.300 -0.165 0.000 1.122 159 R CA 1.011 56.993 56.100 -0.196 0.000 0.974 159 R CB -0.098 29.693 30.300 -0.848 0.000 0.871 159 R HN 0.201 nan 8.270 nan 0.000 0.435 160 E N 0.181 120.294 120.200 -0.145 0.000 2.072 160 E HA -0.127 4.223 4.350 0.001 0.000 0.191 160 E C 1.588 178.078 176.600 -0.184 0.000 0.985 160 E CA 1.064 57.355 56.400 -0.182 0.000 0.801 160 E CB 0.131 29.703 29.700 -0.214 0.000 0.750 160 E HN 0.363 nan 8.360 nan 0.000 0.452 161 M N -0.272 119.237 119.600 -0.152 0.000 2.313 161 M HA 0.145 4.625 4.480 0.001 0.000 0.273 161 M C 1.373 177.724 176.300 0.085 0.000 1.049 161 M CA 0.070 55.314 55.300 -0.093 0.000 1.004 161 M CB 1.026 33.514 32.600 -0.187 0.000 1.461 161 M HN -0.105 nan 8.290 nan 0.000 0.514 162 V N -1.082 118.890 119.914 0.097 0.000 3.442 162 V HA 0.289 4.410 4.120 0.001 0.000 0.205 162 V C 2.194 178.285 176.094 -0.004 0.000 1.320 162 V CA 0.990 63.365 62.300 0.126 0.000 1.306 162 V CB -0.634 31.355 31.823 0.277 0.000 1.267 162 V HN 0.262 nan 8.190 nan 0.000 0.538 163 A N 0.487 123.265 122.820 -0.071 0.000 1.865 163 A HA -0.160 4.161 4.320 0.001 0.000 0.217 163 A C 2.093 179.541 177.584 -0.227 0.000 1.191 163 A CA 2.247 54.120 52.037 -0.274 0.000 0.623 163 A CB -0.608 18.183 19.000 -0.348 0.000 0.826 163 A HN 0.476 nan 8.150 nan 0.000 0.444 164 I N 0.394 120.864 120.570 -0.166 0.000 2.076 164 I HA -0.173 3.998 4.170 0.001 0.000 0.237 164 I C -0.395 175.690 176.117 -0.054 0.000 1.059 164 I CA 1.784 63.004 61.300 -0.133 0.000 1.317 164 I CB -1.096 36.844 38.000 -0.099 0.000 1.037 164 I HN 0.254 nan 8.210 nan 0.000 0.398 165 P HA -0.185 nan 4.420 nan 0.000 0.216 165 P C 1.766 179.054 177.300 -0.019 0.000 1.150 165 P CA 2.134 65.229 63.100 -0.009 0.000 0.837 165 P CB -0.266 31.403 31.700 -0.051 0.000 0.786 166 S N 0.395 116.060 115.700 -0.058 0.000 2.383 166 S HA -0.182 4.289 4.470 0.001 0.000 0.229 166 S C 2.196 176.725 174.600 -0.120 0.000 1.030 166 S CA 1.523 59.674 58.200 -0.082 0.000 1.002 166 S CB -1.422 61.706 63.200 -0.119 0.000 0.829 166 S HN 0.168 nan 8.310 nan 0.000 0.467 167 A N 1.671 124.383 122.820 -0.179 0.000 1.930 167 A HA -0.058 4.262 4.320 0.001 0.000 0.217 167 A C 2.179 179.642 177.584 -0.200 0.000 1.175 167 A CA 1.305 53.200 52.037 -0.236 0.000 0.627 167 A CB -1.054 17.753 19.000 -0.322 0.000 0.815 167 A HN 0.728 nan 8.150 nan 0.000 0.443 168 H N -0.147 118.849 119.070 -0.123 0.000 2.353 168 H HA -0.039 4.518 4.556 0.001 0.000 0.300 168 H C 2.076 177.410 175.328 0.010 0.000 1.090 168 H CA 1.710 57.706 56.048 -0.086 0.000 1.327 168 H CB -0.244 29.374 29.762 -0.241 0.000 1.383 168 H HN 0.418 nan 8.280 nan 0.000 0.508 169 L N 0.202 121.491 121.223 0.110 0.000 2.046 169 L HA -0.140 4.201 4.340 0.001 0.000 0.208 169 L C 2.916 179.803 176.870 0.029 0.000 1.077 169 L CA 0.967 55.863 54.840 0.093 0.000 0.747 169 L CB -0.495 41.596 42.059 0.055 0.000 0.896 169 L HN 0.190 nan 8.230 nan 0.000 0.432 170 A N -0.054 122.746 122.820 -0.032 0.000 2.019 170 A HA -0.117 4.203 4.320 0.001 0.000 0.219 170 A C 2.344 179.904 177.584 -0.039 0.000 1.164 170 A CA 1.653 53.650 52.037 -0.066 0.000 0.644 170 A CB -0.564 18.366 19.000 -0.116 0.000 0.805 170 A HN 0.409 nan 8.150 nan 0.000 0.449 171 A N -2.100 120.711 122.820 -0.014 0.000 2.251 171 A HA 0.423 4.744 4.320 0.001 0.000 0.209 171 A C 1.695 179.302 177.584 0.038 0.000 1.187 171 A CA 1.181 53.220 52.037 0.003 0.000 0.823 171 A CB -0.697 18.303 19.000 -0.000 0.000 0.846 171 A HN 1.844 nan 8.150 nan 0.000 0.486 172 G N -1.784 107.047 108.800 0.053 0.000 2.144 172 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 172 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 172 G C 0.040 174.976 174.900 0.061 0.000 0.988 172 G CA -0.074 45.048 45.100 0.038 0.000 0.659 172 G HN 0.626 nan 8.290 nan 0.000 0.522 173 F N 2.588 122.538 119.950 -0.000 0.000 2.602 173 F HA 0.469 4.997 4.527 0.001 0.000 0.385 173 F C -1.396 174.379 175.800 -0.042 0.000 1.063 173 F CA -1.304 56.689 58.000 -0.012 0.000 1.233 173 F CB 0.657 39.663 39.000 0.010 0.000 1.067 173 F HN -0.003 nan 8.300 nan 0.000 0.564 174 P HA -0.048 nan 4.420 nan 0.000 0.267 174 P C 0.546 177.782 177.300 -0.107 0.000 1.209 174 P CA -0.076 62.863 63.100 -0.268 0.000 0.763 174 P CB 0.774 32.244 31.700 -0.383 0.000 0.816 175 L N 4.645 125.836 121.223 -0.053 0.000 2.021 175 L HA -0.265 4.076 4.340 0.001 0.000 0.215 175 L C 1.985 178.597 176.870 -0.430 0.000 1.074 175 L CA 2.686 57.478 54.840 -0.080 0.000 0.760 175 L CB -1.461 40.606 42.059 0.013 0.000 0.889 175 L HN 0.416 nan 8.230 nan 0.000 0.433 176 S N -1.973 113.391 115.700 -0.559 0.000 2.547 176 S HA -0.123 4.347 4.470 0.001 0.000 0.235 176 S C 1.536 175.845 174.600 -0.485 0.000 0.980 176 S CA 1.051 58.706 58.200 -0.909 0.000 0.941 176 S CB -0.601 62.381 63.200 -0.363 0.000 0.763 176 S HN 0.686 nan 8.310 nan 0.000 0.532 177 E N 0.759 120.807 120.200 -0.254 0.000 2.474 177 E HA 0.094 4.444 4.350 0.001 0.000 0.195 177 E C 1.689 178.393 176.600 0.173 0.000 1.039 177 E CA 0.298 56.666 56.400 -0.054 0.000 0.881 177 E CB 0.499 30.087 29.700 -0.186 0.000 0.970 177 E HN 0.617 nan 8.360 nan 0.000 0.486 178 V N -2.552 117.414 119.914 0.087 0.000 2.809 178 V HA 0.231 4.351 4.120 0.001 0.000 0.256 178 V C 0.891 177.004 176.094 0.031 0.000 1.080 178 V CA 1.031 63.366 62.300 0.059 0.000 1.102 178 V CB -0.214 31.622 31.823 0.022 0.000 0.705 178 V HN 0.173 nan 8.190 nan 0.000 0.475 179 G N 0.606 109.435 108.800 0.048 0.000 2.333 179 G HA2 0.316 4.276 3.960 0.001 0.000 0.288 179 G HA3 0.316 4.276 3.960 0.001 0.000 0.288 179 G C -0.669 174.326 174.900 0.159 0.000 1.286 179 G CA -0.725 44.425 45.100 0.084 0.000 0.865 179 G HN 0.785 nan 8.290 nan 0.000 0.506 180 R N 0.333 120.925 120.500 0.154 0.000 2.594 180 R HA 0.511 4.852 4.340 0.001 0.000 0.272 180 R C -2.349 174.100 176.300 0.248 0.000 1.074 180 R CA -0.941 55.266 56.100 0.177 0.000 1.105 180 R CB 0.384 30.744 30.300 0.100 0.000 1.008 180 R HN 0.325 nan 8.270 nan 0.000 0.472 181 P HA -0.025 nan 4.420 nan 0.000 0.266 181 P C -0.688 176.585 177.300 -0.045 0.000 1.195 181 P CA 0.176 63.261 63.100 -0.024 0.000 0.768 181 P CB 0.562 32.240 31.700 -0.035 0.000 0.838 182 L N 2.618 123.771 121.223 -0.116 0.000 2.295 182 L HA 0.300 4.640 4.340 0.001 0.000 0.285 182 L C 1.173 177.991 176.870 -0.087 0.000 1.035 182 L CA -0.681 54.104 54.840 -0.092 0.000 0.806 182 L CB 0.858 42.857 42.059 -0.100 0.000 1.214 182 L HN 0.324 nan 8.230 nan 0.000 0.426 183 E N 1.016 121.151 120.200 -0.107 0.000 2.408 183 E HA -0.092 4.259 4.350 0.001 0.000 0.259 183 E C 0.136 176.676 176.600 -0.101 0.000 1.110 183 E CA -0.107 56.244 56.400 -0.082 0.000 0.929 183 E CB 0.976 30.627 29.700 -0.082 0.000 0.971 183 E HN 0.556 nan 8.360 nan 0.000 0.438 184 D N 0.989 121.409 120.400 0.035 0.000 2.133 184 D HA -0.237 4.403 4.640 0.001 0.000 0.195 184 D C 1.785 178.092 176.300 0.012 0.000 0.997 184 D CA 1.567 55.623 54.000 0.093 0.000 0.840 184 D CB 0.065 40.955 40.800 0.150 0.000 0.947 184 D HN 0.633 nan 8.370 nan 0.000 0.452 185 H N -0.179 118.908 119.070 0.027 0.000 2.521 185 H HA 0.044 4.600 4.556 0.001 0.000 0.286 185 H C 1.075 176.406 175.328 0.005 0.000 1.034 185 H CA 1.023 57.078 56.048 0.012 0.000 1.278 185 H CB -0.205 29.564 29.762 0.011 0.000 1.386 185 H HN 0.344 nan 8.280 nan 0.000 0.567 186 E N 0.943 120.816 120.200 -0.546 0.000 2.481 186 E HA 0.162 4.513 4.350 0.001 0.000 0.195 186 E C 0.184 176.693 176.600 -0.152 0.000 1.047 186 E CA -0.100 56.098 56.400 -0.337 0.000 0.867 186 E CB 0.404 29.891 29.700 -0.355 0.000 0.858 186 E HN 0.504 nan 8.360 nan 0.000 0.513 187 I N 2.226 122.716 120.570 -0.134 0.000 2.301 187 I HA 0.061 4.232 4.170 0.001 0.000 0.292 187 I C 0.012 176.078 176.117 -0.085 0.000 1.046 187 I CA -0.625 60.603 61.300 -0.121 0.000 1.282 187 I CB 1.134 39.023 38.000 -0.186 0.000 1.409 187 I HN -0.226 nan 8.210 nan 0.000 0.484 188 V N 7.610 127.487 119.914 -0.063 0.000 2.655 188 V HA 0.161 4.281 4.120 0.001 0.000 0.300 188 V C 0.484 176.540 176.094 -0.063 0.000 1.044 188 V CA -0.135 62.144 62.300 -0.034 0.000 1.095 188 V CB 0.283 32.103 31.823 -0.005 0.000 0.952 188 V HN 0.617 nan 8.190 nan 0.000 0.485 189 R N 3.733 124.199 120.500 -0.057 0.000 2.740 189 R HA 0.541 4.881 4.340 0.001 0.000 0.282 189 R C -0.637 175.637 176.300 -0.043 0.000 0.969 189 R CA -0.631 55.387 56.100 -0.138 0.000 0.918 189 R CB 1.763 31.973 30.300 -0.149 0.000 1.175 189 R HN 0.607 nan 8.270 nan 0.000 0.464 190 F N -0.586 119.352 119.950 -0.020 0.000 2.380 190 F HA 0.529 5.057 4.527 0.001 0.000 0.321 190 F C 0.127 175.920 175.800 -0.012 0.000 1.103 190 F CA -1.288 56.703 58.000 -0.014 0.000 1.067 190 F CB 0.499 39.490 39.000 -0.015 0.000 1.265 190 F HN 0.251 nan 8.300 nan 0.000 0.517 191 N N 1.174 120.055 118.700 0.301 0.000 2.434 191 N HA 0.291 5.031 4.740 0.001 0.000 0.272 191 N C -1.065 174.616 175.510 0.284 0.000 1.040 191 N CA -0.526 52.633 53.050 0.181 0.000 0.956 191 N CB 0.778 39.327 38.487 0.104 0.000 1.108 191 N HN 0.602 nan 8.380 nan 0.000 0.481 192 R N 2.859 123.474 120.500 0.192 0.000 2.297 192 R HA 0.343 4.684 4.340 0.001 0.000 0.308 192 R C -2.000 174.361 176.300 0.103 0.000 1.029 192 R CA -1.506 54.713 56.100 0.198 0.000 0.929 192 R CB 0.559 30.939 30.300 0.135 0.000 1.046 192 R HN 0.493 nan 8.270 nan 0.000 0.461 193 P HA 0.069 nan 4.420 nan 0.000 0.267 193 P C -1.089 176.238 177.300 0.046 0.000 1.209 193 P CA -0.186 62.946 63.100 0.052 0.000 0.763 193 P CB 1.212 32.934 31.700 0.038 0.000 0.816 194 A N 3.875 126.716 122.820 0.036 0.000 2.340 194 A HA 0.311 4.631 4.320 0.001 0.000 0.268 194 A C 0.238 177.840 177.584 0.031 0.000 1.100 194 A CA -0.648 51.407 52.037 0.030 0.000 0.803 194 A CB 0.402 19.413 19.000 0.019 0.000 1.043 194 A HN 0.426 nan 8.150 nan 0.000 0.488 195 V N 2.187 122.122 119.914 0.034 0.000 2.521 195 V HA 0.137 4.258 4.120 0.001 0.000 0.286 195 V C 0.470 176.576 176.094 0.020 0.000 1.034 195 V CA 0.302 62.622 62.300 0.033 0.000 1.045 195 V CB 0.617 32.465 31.823 0.041 0.000 0.974 195 V HN 0.975 nan 8.190 nan 0.000 0.480 196 E N 3.910 124.121 120.200 0.018 0.000 2.204 196 E HA 0.373 4.723 4.350 0.001 0.000 0.276 196 E C -0.544 176.061 176.600 0.009 0.000 0.974 196 E CA -0.452 55.955 56.400 0.012 0.000 0.815 196 E CB 1.193 30.901 29.700 0.013 0.000 1.119 196 E HN 0.680 nan 8.360 nan 0.000 0.393 197 Q N 2.403 122.206 119.800 0.005 0.000 2.267 197 Q HA 0.300 4.641 4.340 0.001 0.000 0.255 197 Q C -0.984 175.018 176.000 0.003 0.000 0.923 197 Q CA -0.212 55.592 55.803 0.002 0.000 0.925 197 Q CB 1.103 29.840 28.738 -0.002 0.000 1.195 197 Q HN 0.323 nan 8.270 nan 0.000 0.417 198 D N 1.965 122.367 120.400 0.004 0.000 2.346 198 D HA 0.307 4.948 4.640 0.001 0.000 0.255 198 D C 0.486 176.788 176.300 0.003 0.000 1.276 198 D CA 0.592 54.594 54.000 0.004 0.000 0.941 198 D CB 0.774 41.578 40.800 0.007 0.000 1.199 198 D HN 0.723 nan 8.370 nan 0.000 0.537 199 G N 3.779 112.580 108.800 0.001 0.000 2.565 199 G HA2 -0.338 3.623 3.960 0.001 0.000 0.295 199 G HA3 -0.338 3.623 3.960 0.001 0.000 0.295 199 G C 0.734 175.633 174.900 -0.001 0.000 1.165 199 G CA 0.399 45.499 45.100 -0.000 0.000 0.977 199 G HN 0.499 nan 8.290 nan 0.000 0.546 200 E N 1.374 121.573 120.200 -0.001 0.000 2.481 200 E HA 0.527 4.877 4.350 0.001 0.000 0.198 200 E C 1.101 177.700 176.600 -0.002 0.000 1.027 200 E CA 0.264 56.662 56.400 -0.003 0.000 0.900 200 E CB 0.569 30.266 29.700 -0.004 0.000 0.993 200 E HN 0.768 nan 8.360 nan 0.000 0.482 201 A N 1.091 123.912 122.820 0.002 0.000 2.340 201 A HA 0.447 4.768 4.320 0.001 0.000 0.268 201 A C -0.300 177.286 177.584 0.004 0.000 1.100 201 A CA -0.311 51.729 52.037 0.005 0.000 0.803 201 A CB 0.338 19.343 19.000 0.009 0.000 1.043 201 A HN 0.171 nan 8.150 nan 0.000 0.488 202 L N 2.117 123.343 121.223 0.005 0.000 2.295 202 L HA 0.493 4.834 4.340 0.001 0.000 0.285 202 L C -0.768 176.112 176.870 0.016 0.000 1.035 202 L CA -0.691 54.154 54.840 0.008 0.000 0.806 202 L CB 1.711 43.772 42.059 0.003 0.000 1.214 202 L HN 0.409 nan 8.230 nan 0.000 0.426 203 V N 2.538 122.463 119.914 0.018 0.000 2.378 203 V HA 0.797 4.917 4.120 0.001 0.000 0.288 203 V C 0.421 176.532 176.094 0.028 0.000 1.016 203 V CA -0.243 62.071 62.300 0.023 0.000 0.840 203 V CB 0.984 32.819 31.823 0.020 0.000 0.994 203 V HN 0.955 nan 8.190 nan 0.000 0.431 204 G N 3.250 112.070 108.800 0.033 0.000 3.195 204 G HA2 0.846 4.806 3.960 0.001 0.000 0.217 204 G HA3 0.846 4.806 3.960 0.001 0.000 0.217 204 G C -0.764 174.157 174.900 0.035 0.000 1.166 204 G CA 0.036 45.158 45.100 0.037 0.000 0.812 204 G HN 1.126 nan 8.290 nan 0.000 0.617 205 V N -2.601 117.333 119.914 0.034 0.000 3.130 205 V HA 0.773 4.894 4.120 0.001 0.000 0.310 205 V C -0.293 175.821 176.094 0.033 0.000 1.158 205 V CA -1.100 61.219 62.300 0.031 0.000 1.029 205 V CB 1.489 33.325 31.823 0.020 0.000 1.057 205 V HN 0.644 nan 8.190 nan 0.000 0.436 206 V N 3.084 123.020 119.914 0.036 0.000 2.446 206 V HA 0.179 4.300 4.120 0.001 0.000 0.276 206 V C 1.702 177.811 176.094 0.024 0.000 1.030 206 V CA 0.966 63.289 62.300 0.039 0.000 1.033 206 V CB 0.351 32.198 31.823 0.041 0.000 0.993 206 V HN 1.226 nan 8.190 nan 0.000 0.477 207 S N 3.523 119.239 115.700 0.027 0.000 2.470 207 S HA 0.438 4.908 4.470 0.001 0.000 0.225 207 S C 0.652 175.258 174.600 0.010 0.000 1.006 207 S CA 0.380 58.578 58.200 -0.004 0.000 0.934 207 S CB 0.252 63.415 63.200 -0.062 0.000 0.778 207 S HN 1.342 nan 8.310 nan 0.000 0.517 208 A N 0.477 123.317 122.820 0.034 0.000 2.590 208 A HA 0.579 4.900 4.320 0.001 0.000 0.294 208 A C -1.364 176.120 177.584 -0.167 0.000 1.046 208 A CA -0.843 51.163 52.037 -0.052 0.000 0.684 208 A CB 0.522 19.500 19.000 -0.037 0.000 1.279 208 A HN 0.174 nan 8.150 nan 0.000 0.415 209 I N 1.883 122.284 120.570 -0.281 0.000 2.342 209 I HA 0.241 4.411 4.170 0.001 0.000 0.291 209 I C -0.078 175.532 176.117 -0.845 0.000 1.010 209 I CA -0.178 60.841 61.300 -0.469 0.000 1.308 209 I CB 1.128 38.910 38.000 -0.363 0.000 1.400 209 I HN 0.724 nan 8.210 nan 0.000 0.488 210 D N 6.816 126.705 120.400 -0.851 0.000 2.435 210 D HA 0.091 4.732 4.640 0.001 0.000 0.230 210 D C 0.137 176.121 176.300 -0.526 0.000 1.215 210 D CA -0.066 53.388 54.000 -0.909 0.000 0.947 210 D CB 0.156 40.376 40.800 -0.967 0.000 1.048 210 D HN 0.273 nan 8.370 nan 0.000 0.512 211 H N 3.618 122.537 119.070 -0.250 0.000 2.615 211 H HA 0.196 4.753 4.556 0.001 0.000 0.363 211 H C -1.445 173.605 175.328 -0.464 0.000 1.148 211 H CA -1.509 54.412 56.048 -0.213 0.000 1.401 211 H CB 0.690 30.375 29.762 -0.128 0.000 1.461 211 H HN 0.427 nan 8.280 nan 0.000 0.588 212 P HA 0.059 nan 4.420 nan 0.000 0.256 212 P C 0.367 177.514 177.300 -0.255 0.000 1.384 212 P CA 0.253 63.148 63.100 -0.341 0.000 0.879 212 P CB -0.041 31.417 31.700 -0.403 0.000 1.403 213 F N 0.274 120.247 119.950 0.039 0.000 2.387 213 F HA 0.330 4.857 4.527 0.001 0.000 0.294 213 F C 1.911 177.489 175.800 -0.371 0.000 1.093 213 F CA 0.727 58.666 58.000 -0.103 0.000 1.420 213 F CB -1.173 37.725 39.000 -0.170 0.000 1.086 213 F HN 0.083 nan 8.300 nan 0.000 0.531 214 G N 1.073 109.558 108.800 -0.523 0.000 2.171 214 G HA2 -0.265 3.695 3.960 0.001 0.000 0.238 214 G HA3 -0.265 3.695 3.960 0.001 0.000 0.238 214 G C -0.152 174.486 174.900 -0.436 0.000 1.039 214 G CA -0.266 44.192 45.100 -1.071 0.000 0.759 214 G HN 0.272 nan 8.290 nan 0.000 0.501 215 N N -0.793 117.793 118.700 -0.189 0.000 2.467 215 N HA 0.473 5.214 4.740 0.001 0.000 0.262 215 N C 0.175 175.643 175.510 -0.070 0.000 1.234 215 N CA -0.172 52.885 53.050 0.012 0.000 0.952 215 N CB 1.656 40.331 38.487 0.313 0.000 1.158 215 N HN 0.098 nan 8.380 nan 0.000 0.463 216 V N 1.773 121.731 119.914 0.074 0.000 2.384 216 V HA 0.278 4.398 4.120 0.001 0.000 0.287 216 V C -0.733 175.514 176.094 0.254 0.000 1.020 216 V CA -0.702 61.629 62.300 0.051 0.000 0.850 216 V CB 0.648 32.473 31.823 0.004 0.000 0.987 216 V HN 0.511 nan 8.190 nan 0.000 0.436 217 W N 3.163 124.426 121.300 -0.062 0.000 2.520 217 W HA 0.679 5.340 4.660 0.001 0.000 0.323 217 W C 0.587 177.055 176.519 -0.085 0.000 1.062 217 W CA -0.905 56.393 57.345 -0.079 0.000 1.215 217 W CB 1.752 31.173 29.460 -0.066 0.000 1.340 217 W HN 0.648 nan 8.180 nan 0.000 0.516 218 T N -0.586 114.028 114.554 0.100 0.000 2.949 218 T HA 0.251 4.602 4.350 0.001 0.000 0.287 218 T C 0.665 175.371 174.700 0.010 0.000 1.034 218 T CA -0.768 61.362 62.100 0.050 0.000 1.018 218 T CB 1.371 70.265 68.868 0.044 0.000 1.135 218 T HN 0.390 nan 8.240 nan 0.000 0.532 219 N N 0.495 119.209 118.700 0.024 0.000 2.370 219 N HA 0.067 4.807 4.740 0.001 0.000 0.198 219 N C -0.118 175.574 175.510 0.303 0.000 1.156 219 N CA -0.260 52.826 53.050 0.060 0.000 0.839 219 N CB -0.587 37.913 38.487 0.021 0.000 0.989 219 N HN 0.713 nan 8.380 nan 0.000 0.468 220 I N 1.589 122.309 120.570 0.249 0.000 2.322 220 I HA 0.067 4.238 4.170 0.001 0.000 0.292 220 I C 0.698 176.903 176.117 0.146 0.000 1.060 220 I CA -0.473 60.926 61.300 0.164 0.000 1.309 220 I CB 0.250 38.284 38.000 0.058 0.000 1.415 220 I HN 0.136 nan 8.210 nan 0.000 0.492 221 H N 6.492 125.507 119.070 -0.091 0.000 2.505 221 H HA 0.210 4.766 4.556 0.001 0.000 0.355 221 H C 1.222 176.364 175.328 -0.309 0.000 1.179 221 H CA -0.415 55.374 56.048 -0.431 0.000 1.343 221 H CB 1.380 30.831 29.762 -0.519 0.000 1.501 221 H HN 0.640 nan 8.280 nan 0.000 0.569 222 R N 0.973 120.938 120.500 -0.891 0.000 2.134 222 R HA -0.210 4.130 4.340 0.001 0.000 0.248 222 R C 1.783 177.895 176.300 -0.313 0.000 1.143 222 R CA 2.852 58.598 56.100 -0.591 0.000 0.957 222 R CB -0.746 29.144 30.300 -0.683 0.000 0.867 222 R HN 0.788 nan 8.270 nan 0.000 0.441 223 T N -1.310 113.152 114.554 -0.153 0.000 2.833 223 T HA -0.127 4.223 4.350 0.001 0.000 0.269 223 T C 1.407 176.083 174.700 -0.040 0.000 1.054 223 T CA 1.501 63.586 62.100 -0.025 0.000 1.135 223 T CB -0.365 68.549 68.868 0.077 0.000 0.869 223 T HN 0.324 nan 8.240 nan 0.000 0.466 224 D N 1.574 121.958 120.400 -0.027 0.000 2.117 224 D HA 0.006 4.647 4.640 0.001 0.000 0.198 224 D C 2.205 178.469 176.300 -0.060 0.000 0.982 224 D CA 0.882 54.864 54.000 -0.031 0.000 0.828 224 D CB -0.221 40.576 40.800 -0.005 0.000 0.967 224 D HN 0.385 nan 8.370 nan 0.000 0.464 225 L N 0.906 122.069 121.223 -0.100 0.000 2.131 225 L HA -0.148 4.192 4.340 0.001 0.000 0.210 225 L C 2.330 179.135 176.870 -0.109 0.000 1.092 225 L CA 1.051 55.822 54.840 -0.115 0.000 0.759 225 L CB -0.327 41.629 42.059 -0.171 0.000 0.903 225 L HN 0.003 nan 8.230 nan 0.000 0.435 226 E N 0.157 120.289 120.200 -0.113 0.000 2.047 226 E HA -0.205 4.146 4.350 0.001 0.000 0.191 226 E C 2.128 178.688 176.600 -0.068 0.000 0.987 226 E CA 0.815 57.157 56.400 -0.097 0.000 0.799 226 E CB 0.006 29.646 29.700 -0.100 0.000 0.752 226 E HN 0.339 nan 8.360 nan 0.000 0.449 227 K N 0.272 120.638 120.400 -0.057 0.000 2.173 227 K HA -0.170 4.150 4.320 0.001 0.000 0.207 227 K C 1.788 178.365 176.600 -0.038 0.000 1.046 227 K CA 1.314 57.576 56.287 -0.042 0.000 0.929 227 K CB -0.071 32.409 32.500 -0.034 0.000 0.720 227 K HN 0.064 nan 8.250 nan 0.000 0.453 228 A N -0.585 122.210 122.820 -0.043 0.000 2.308 228 A HA 0.272 4.593 4.320 0.001 0.000 0.217 228 A C 1.271 178.831 177.584 -0.040 0.000 1.216 228 A CA 0.693 52.708 52.037 -0.036 0.000 0.864 228 A CB 0.181 19.161 19.000 -0.033 0.000 0.902 228 A HN 0.393 nan 8.150 nan 0.000 0.499 229 G N -0.331 108.439 108.800 -0.050 0.000 2.184 229 G HA2 -0.249 3.711 3.960 0.001 0.000 0.264 229 G HA3 -0.249 3.711 3.960 0.001 0.000 0.264 229 G C 0.196 175.060 174.900 -0.061 0.000 0.975 229 G CA 0.310 45.379 45.100 -0.051 0.000 0.642 229 G HN 0.510 nan 8.290 nan 0.000 0.536 230 I N 2.268 122.794 120.570 -0.072 0.000 2.483 230 I HA 0.417 4.588 4.170 0.001 0.000 0.291 230 I C 1.332 177.373 176.117 -0.127 0.000 1.112 230 I CA 0.788 62.039 61.300 -0.082 0.000 1.350 230 I CB 0.288 38.241 38.000 -0.079 0.000 1.419 230 I HN 0.204 nan 8.210 nan 0.000 0.523 231 G N 4.926 113.661 108.800 -0.108 0.000 2.597 231 G HA2 0.454 4.414 3.960 0.001 0.000 0.317 231 G HA3 0.454 4.414 3.960 0.001 0.000 0.317 231 G C -1.004 173.840 174.900 -0.093 0.000 1.230 231 G CA -0.597 44.411 45.100 -0.153 0.000 0.996 231 G HN 0.269 nan 8.290 nan 0.000 0.490 232 Y N -0.013 120.260 120.300 -0.045 0.000 2.904 232 Y HA 0.268 4.818 4.550 0.001 0.000 0.336 232 Y C 1.732 177.615 175.900 -0.027 0.000 1.263 232 Y CA 1.702 59.779 58.100 -0.038 0.000 1.547 232 Y CB 0.751 39.187 38.460 -0.040 0.000 1.272 232 Y HN 1.088 nan 8.280 nan 0.000 0.596 233 G N 0.778 109.672 108.800 0.157 0.000 2.279 233 G HA2 -0.204 3.757 3.960 0.001 0.000 0.223 233 G HA3 -0.204 3.757 3.960 0.001 0.000 0.223 233 G C 0.371 175.301 174.900 0.050 0.000 1.015 233 G CA -0.273 44.874 45.100 0.078 0.000 0.621 233 G HN 1.122 nan 8.290 nan 0.000 0.506 234 A N 1.222 124.066 122.820 0.040 0.000 2.524 234 A HA 0.565 4.885 4.320 0.001 0.000 0.250 234 A C 0.822 178.423 177.584 0.027 0.000 1.078 234 A CA 0.461 52.510 52.037 0.020 0.000 0.761 234 A CB -0.013 18.986 19.000 -0.000 0.000 1.012 234 A HN 0.591 nan 8.150 nan 0.000 0.500 235 R N 1.928 122.443 120.500 0.025 0.000 2.316 235 R HA 0.428 4.768 4.340 0.001 0.000 0.314 235 R C -0.795 175.521 176.300 0.028 0.000 1.069 235 R CA 0.165 56.283 56.100 0.030 0.000 0.959 235 R CB 0.267 30.583 30.300 0.026 0.000 0.987 235 R HN 0.650 nan 8.270 nan 0.000 0.446 236 L N 2.530 123.776 121.223 0.038 0.000 2.342 236 L HA 0.555 4.896 4.340 0.001 0.000 0.271 236 L C 0.078 176.980 176.870 0.055 0.000 1.008 236 L CA -1.030 53.833 54.840 0.037 0.000 0.818 236 L CB 1.966 44.045 42.059 0.032 0.000 1.296 236 L HN 0.478 nan 8.230 nan 0.000 0.427 237 R N 2.638 123.168 120.500 0.050 0.000 2.265 237 R HA 0.582 4.923 4.340 0.001 0.000 0.328 237 R C -1.547 174.800 176.300 0.079 0.000 0.969 237 R CA -0.435 55.703 56.100 0.065 0.000 0.832 237 R CB 0.958 31.281 30.300 0.039 0.000 1.139 237 R HN 0.621 nan 8.270 nan 0.000 0.457 238 L N 4.603 125.905 121.223 0.133 0.000 2.319 238 L HA 0.464 4.805 4.340 0.001 0.000 0.281 238 L C -1.133 175.874 176.870 0.228 0.000 1.005 238 L CA -0.383 54.543 54.840 0.143 0.000 0.828 238 L CB 2.075 44.203 42.059 0.114 0.000 1.227 238 L HN 0.700 nan 8.230 nan 0.000 0.415 239 T N 5.874 120.519 114.554 0.151 0.000 2.749 239 T HA 0.501 4.851 4.350 0.001 0.000 0.287 239 T C -0.139 174.651 174.700 0.151 0.000 0.970 239 T CA -0.324 61.856 62.100 0.133 0.000 0.980 239 T CB 1.052 69.953 68.868 0.056 0.000 0.924 239 T HN 0.374 nan 8.240 nan 0.000 0.456 240 L N 2.652 123.999 121.223 0.207 0.000 2.325 240 L HA 0.418 4.758 4.340 0.001 0.000 0.278 240 L C 0.810 177.752 176.870 0.121 0.000 1.023 240 L CA -0.630 54.317 54.840 0.179 0.000 0.811 240 L CB 1.213 43.432 42.059 0.267 0.000 1.249 240 L HN 0.668 nan 8.230 nan 0.000 0.431 241 D N 1.827 122.282 120.400 0.091 0.000 3.070 241 D HA -0.218 4.423 4.640 0.001 0.000 0.220 241 D C 1.064 177.391 176.300 0.046 0.000 1.176 241 D CA 1.635 55.676 54.000 0.068 0.000 0.924 241 D CB -0.626 40.222 40.800 0.080 0.000 1.124 241 D HN 1.061 nan 8.370 nan 0.000 0.411 242 G N -1.908 106.918 108.800 0.042 0.000 2.253 242 G HA2 -0.318 3.642 3.960 0.001 0.000 0.251 242 G HA3 -0.318 3.642 3.960 0.001 0.000 0.251 242 G C 0.940 175.843 174.900 0.006 0.000 0.998 242 G CA 1.090 46.204 45.100 0.023 0.000 0.621 242 G HN 1.455 nan 8.290 nan 0.000 0.524 243 V N -2.161 117.751 119.914 -0.004 0.000 3.398 243 V HA 0.677 4.797 4.120 0.001 0.000 0.298 243 V C 0.573 176.614 176.094 -0.088 0.000 1.496 243 V CA 0.187 62.466 62.300 -0.036 0.000 1.044 243 V CB 0.415 32.221 31.823 -0.029 0.000 0.880 243 V HN 0.304 nan 8.190 nan 0.000 0.443 244 L N 3.709 124.873 121.223 -0.097 0.000 2.435 244 L HA 0.494 4.835 4.340 0.001 0.000 0.253 244 L C -2.456 174.220 176.870 -0.322 0.000 1.087 244 L CA -1.373 53.301 54.840 -0.277 0.000 0.950 244 L CB 1.786 43.720 42.059 -0.208 0.000 1.304 244 L HN 0.038 nan 8.230 nan 0.000 0.453 245 P HA 0.073 nan 4.420 nan 0.000 0.237 245 P C -0.228 176.989 177.300 -0.138 0.000 1.788 245 P CA -0.216 62.803 63.100 -0.134 0.000 1.061 245 P CB -0.350 31.295 31.700 -0.091 0.000 1.967 246 F N 1.115 121.068 119.950 0.005 0.000 2.563 246 F HA 0.112 4.640 4.527 0.001 0.000 0.363 246 F C 1.370 177.180 175.800 0.017 0.000 1.123 246 F CA 0.692 58.699 58.000 0.013 0.000 1.307 246 F CB 0.501 39.516 39.000 0.025 0.000 1.115 246 F HN 0.184 nan 8.300 nan 0.000 0.592 247 E N 1.510 121.837 120.200 0.212 0.000 2.246 247 E HA 0.750 5.100 4.350 0.001 0.000 0.266 247 E C -1.196 175.477 176.600 0.122 0.000 0.880 247 E CA -0.805 55.671 56.400 0.126 0.000 0.762 247 E CB 1.988 31.728 29.700 0.068 0.000 1.180 247 E HN 0.685 nan 8.360 nan 0.000 0.416 248 A N 3.566 126.446 122.820 0.100 0.000 2.597 248 A HA 0.601 4.921 4.320 0.001 0.000 0.292 248 A C -2.905 174.721 177.584 0.069 0.000 1.057 248 A CA -1.309 50.779 52.037 0.085 0.000 0.674 248 A CB 1.316 20.375 19.000 0.098 0.000 1.278 248 A HN 0.345 nan 8.150 nan 0.000 0.416 249 P HA 0.368 nan 4.420 nan 0.000 0.275 249 P C -0.378 176.967 177.300 0.075 0.000 1.228 249 P CA -0.264 62.871 63.100 0.058 0.000 0.786 249 P CB 0.594 32.324 31.700 0.049 0.000 0.927 250 L N 3.525 124.797 121.223 0.082 0.000 2.534 250 L HA 0.208 4.548 4.340 0.001 0.000 0.271 250 L C 0.280 177.279 176.870 0.214 0.000 1.178 250 L CA 1.166 56.082 54.840 0.127 0.000 0.907 250 L CB -0.693 41.413 42.059 0.079 0.000 1.164 250 L HN 0.549 nan 8.230 nan 0.000 0.482 251 T N 2.151 116.820 114.554 0.193 0.000 2.916 251 T HA 0.570 4.920 4.350 0.001 0.000 0.292 251 T C -2.132 172.552 174.700 -0.026 0.000 1.055 251 T CA -1.756 60.374 62.100 0.051 0.000 1.009 251 T CB 1.646 70.498 68.868 -0.027 0.000 1.118 251 T HN 0.325 nan 8.240 nan 0.000 0.497 252 P HA 0.088 nan 4.420 nan 0.000 0.218 252 P C 0.545 177.703 177.300 -0.237 0.000 1.149 252 P CA 1.015 63.851 63.100 -0.439 0.000 0.817 252 P CB 0.194 31.546 31.700 -0.581 0.000 0.785 253 T N -4.020 110.357 114.554 -0.295 0.000 2.787 253 T HA 0.360 4.710 4.350 0.001 0.000 0.297 253 T C 0.113 174.530 174.700 -0.472 0.000 1.221 253 T CA -0.635 61.174 62.100 -0.486 0.000 1.006 253 T CB 0.055 68.742 68.868 -0.302 0.000 1.328 253 T HN -0.336 nan 8.240 nan 0.000 0.509 254 F N 1.391 121.159 119.950 -0.304 0.000 2.069 254 F HA 0.085 4.612 4.527 0.001 0.000 0.298 254 F C 2.826 178.540 175.800 -0.143 0.000 1.113 254 F CA 1.472 59.315 58.000 -0.262 0.000 1.214 254 F CB -1.049 37.779 39.000 -0.287 0.000 0.978 254 F HN 0.652 nan 8.300 nan 0.000 0.474 255 A N -0.110 122.756 122.820 0.076 0.000 2.131 255 A HA -0.178 4.142 4.320 0.001 0.000 0.220 255 A C 1.722 179.305 177.584 -0.002 0.000 1.158 255 A CA 1.776 53.830 52.037 0.028 0.000 0.665 255 A CB -0.853 18.154 19.000 0.012 0.000 0.795 255 A HN 0.324 nan 8.150 nan 0.000 0.460 256 D N 0.185 120.567 120.400 -0.030 0.000 2.309 256 D HA -0.021 4.619 4.640 0.001 0.000 0.212 256 D C 1.901 178.198 176.300 -0.006 0.000 0.968 256 D CA 1.146 55.125 54.000 -0.035 0.000 0.882 256 D CB -0.230 40.529 40.800 -0.068 0.000 0.918 256 D HN 0.497 nan 8.370 nan 0.000 0.503 257 A N -0.047 122.781 122.820 0.013 0.000 2.168 257 A HA 0.358 4.679 4.320 0.001 0.000 0.215 257 A C 1.648 179.250 177.584 0.029 0.000 1.152 257 A CA 1.446 53.502 52.037 0.033 0.000 0.716 257 A CB -0.199 18.834 19.000 0.055 0.000 0.794 257 A HN 0.326 nan 8.150 nan 0.000 0.465 258 G N -0.591 108.221 108.800 0.020 0.000 2.742 258 G HA2 -0.269 3.691 3.960 0.001 0.000 0.255 258 G HA3 -0.269 3.691 3.960 0.001 0.000 0.255 258 G C 0.072 174.983 174.900 0.019 0.000 1.322 258 G CA 0.107 45.218 45.100 0.017 0.000 0.967 258 G HN 0.682 nan 8.290 nan 0.000 0.556 259 E N 0.830 121.044 120.200 0.023 0.000 2.481 259 E HA 0.270 4.620 4.350 0.001 0.000 0.263 259 E C 0.874 177.490 176.600 0.026 0.000 0.992 259 E CA -0.140 56.274 56.400 0.023 0.000 0.938 259 E CB 0.096 29.812 29.700 0.027 0.000 0.933 259 E HN 0.377 nan 8.360 nan 0.000 0.453 260 I N 3.804 124.386 120.570 0.020 0.000 2.826 260 I HA -0.110 4.060 4.170 0.001 0.000 0.295 260 I C 1.535 177.670 176.117 0.030 0.000 1.213 260 I CA 1.628 62.939 61.300 0.017 0.000 1.436 260 I CB 0.133 38.139 38.000 0.010 0.000 1.348 260 I HN 0.972 nan 8.210 nan 0.000 0.570 261 G N 4.164 112.985 108.800 0.035 0.000 2.254 261 G HA2 -0.245 3.716 3.960 0.001 0.000 0.225 261 G HA3 -0.245 3.716 3.960 0.001 0.000 0.225 261 G C 0.259 175.204 174.900 0.076 0.000 1.003 261 G CA -0.462 44.672 45.100 0.057 0.000 0.622 261 G HN 0.559 nan 8.290 nan 0.000 0.507 262 N N 1.323 120.063 118.700 0.067 0.000 2.479 262 N HA 0.386 5.126 4.740 0.001 0.000 0.257 262 N C 0.793 176.356 175.510 0.090 0.000 1.232 262 N CA -0.294 52.803 53.050 0.078 0.000 0.920 262 N CB 0.448 38.973 38.487 0.063 0.000 1.105 262 N HN 0.215 nan 8.380 nan 0.000 0.444 263 I N 1.343 121.977 120.570 0.107 0.000 2.598 263 I HA 0.058 4.228 4.170 0.001 0.000 0.284 263 I C 0.597 176.775 176.117 0.102 0.000 1.140 263 I CA -0.155 61.208 61.300 0.105 0.000 1.420 263 I CB -0.746 37.341 38.000 0.146 0.000 1.387 263 I HN 0.410 nan 8.210 nan 0.000 0.553 264 A N 8.365 131.258 122.820 0.122 0.000 2.331 264 A HA 0.772 5.092 4.320 0.001 0.000 0.320 264 A C -0.423 177.297 177.584 0.225 0.000 1.138 264 A CA -0.563 51.561 52.037 0.146 0.000 0.790 264 A CB 0.952 20.021 19.000 0.114 0.000 1.206 264 A HN 0.631 nan 8.150 nan 0.000 0.470 265 I N 3.289 123.971 120.570 0.186 0.000 2.378 265 I HA 0.542 4.713 4.170 0.001 0.000 0.291 265 I C -0.547 175.689 176.117 0.199 0.000 0.992 265 I CA -0.522 60.869 61.300 0.152 0.000 1.154 265 I CB 1.146 39.187 38.000 0.069 0.000 1.315 265 I HN 0.846 nan 8.210 nan 0.000 0.448 266 Y N 4.315 124.593 120.300 -0.037 0.000 2.728 266 Y HA 0.709 5.259 4.550 0.001 0.000 0.330 266 Y C -1.764 174.096 175.900 -0.067 0.000 1.234 266 Y CA -1.462 56.607 58.100 -0.052 0.000 1.070 266 Y CB 1.149 39.495 38.460 -0.191 0.000 1.300 266 Y HN 0.205 nan 8.280 nan 0.000 0.467 267 L N 3.684 124.910 121.223 0.005 0.000 2.272 267 L HA 0.348 4.689 4.340 0.001 0.000 0.289 267 L C -0.417 176.417 176.870 -0.060 0.000 1.032 267 L CA -0.775 53.975 54.840 -0.151 0.000 0.810 267 L CB 0.924 42.904 42.059 -0.132 0.000 1.205 267 L HN 0.805 nan 8.230 nan 0.000 0.422 268 N N 0.910 119.451 118.700 -0.265 0.000 2.288 268 N HA -0.059 4.682 4.740 0.001 0.000 0.237 268 N C 0.985 176.439 175.510 -0.094 0.000 1.311 268 N CA 0.063 53.024 53.050 -0.148 0.000 0.909 268 N CB 0.430 38.535 38.487 -0.635 0.000 1.167 268 N HN 0.530 nan 8.380 nan 0.000 0.476 269 S N -1.253 114.446 115.700 -0.001 0.000 2.547 269 S HA -0.028 4.442 4.470 0.001 0.000 0.235 269 S C 0.949 175.578 174.600 0.047 0.000 0.980 269 S CA 0.116 58.355 58.200 0.065 0.000 0.941 269 S CB -0.262 63.038 63.200 0.167 0.000 0.763 269 S HN 0.525 nan 8.310 nan 0.000 0.532 270 R N 0.515 120.977 120.500 -0.063 0.000 2.334 270 R HA 0.335 4.675 4.340 0.001 0.000 0.216 270 R C 1.583 177.914 176.300 0.052 0.000 0.905 270 R CA 0.521 56.649 56.100 0.047 0.000 1.064 270 R CB -0.753 29.559 30.300 0.021 0.000 1.046 270 R HN 0.613 nan 8.270 nan 0.000 0.508 271 G N 0.408 109.130 108.800 -0.130 0.000 2.144 271 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 271 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 271 G C -0.497 174.006 174.900 -0.661 0.000 0.988 271 G CA -0.321 44.538 45.100 -0.402 0.000 0.659 271 G HN 0.280 nan 8.290 nan 0.000 0.522 272 Y N -0.999 119.089 120.300 -0.353 0.000 2.468 272 Y HA 0.661 5.211 4.550 0.001 0.000 0.342 272 Y C 0.549 176.224 175.900 -0.374 0.000 1.021 272 Y CA -1.188 56.723 58.100 -0.315 0.000 1.079 272 Y CB 1.619 39.919 38.460 -0.265 0.000 1.226 272 Y HN 0.216 nan 8.280 nan 0.000 0.460 273 L N 2.526 123.673 121.223 -0.127 0.000 2.499 273 L HA 0.291 4.632 4.340 0.001 0.000 0.273 273 L C -0.414 176.316 176.870 -0.234 0.000 1.195 273 L CA 1.013 55.736 54.840 -0.194 0.000 0.882 273 L CB -0.127 41.863 42.059 -0.115 0.000 1.133 273 L HN 0.624 nan 8.230 nan 0.000 0.483 274 S N 5.233 120.673 115.700 -0.434 0.000 2.618 274 S HA 0.711 5.182 4.470 0.001 0.000 0.277 274 S C -1.120 173.234 174.600 -0.410 0.000 1.138 274 S CA -0.607 57.304 58.200 -0.481 0.000 0.844 274 S CB 1.765 64.420 63.200 -0.908 0.000 1.127 274 S HN 0.709 nan 8.310 nan 0.000 0.474 275 I N 0.803 121.317 120.570 -0.092 0.000 2.722 275 I HA 0.810 4.980 4.170 0.001 0.000 0.295 275 I C -1.218 175.031 176.117 0.220 0.000 1.161 275 I CA -0.413 60.920 61.300 0.055 0.000 1.032 275 I CB 1.573 39.493 38.000 -0.133 0.000 1.244 275 I HN 0.883 nan 8.210 nan 0.000 0.421 276 A N 6.546 129.538 122.820 0.288 0.000 2.588 276 A HA 0.802 5.123 4.320 0.001 0.000 0.290 276 A C -1.408 176.257 177.584 0.135 0.000 1.136 276 A CA -0.810 51.381 52.037 0.256 0.000 0.681 276 A CB 1.765 21.057 19.000 0.488 0.000 1.282 276 A HN 0.717 nan 8.150 nan 0.000 0.421 277 R N 0.356 120.906 120.500 0.082 0.000 2.604 277 R HA 0.391 4.731 4.340 0.001 0.000 0.287 277 R C -0.666 175.654 176.300 0.033 0.000 0.970 277 R CA -0.877 55.264 56.100 0.068 0.000 0.946 277 R CB 1.142 31.480 30.300 0.063 0.000 1.127 277 R HN 0.713 nan 8.270 nan 0.000 0.473 278 N N 1.412 120.139 118.700 0.046 0.000 2.416 278 N HA 0.061 4.801 4.740 0.001 0.000 0.265 278 N C -0.081 175.400 175.510 -0.048 0.000 1.195 278 N CA 0.818 53.878 53.050 0.016 0.000 0.943 278 N CB 0.589 39.102 38.487 0.044 0.000 1.115 278 N HN 0.762 nan 8.380 nan 0.000 0.481 279 A N 1.754 124.485 122.820 -0.148 0.000 2.799 279 A HA 0.031 4.352 4.320 0.001 0.000 0.287 279 A C 0.206 177.749 177.584 -0.069 0.000 1.484 279 A CA 1.270 53.227 52.037 -0.133 0.000 0.813 279 A CB -2.001 16.950 19.000 -0.082 0.000 1.009 279 A HN 1.219 nan 8.150 nan 0.000 0.545 280 A N -1.086 121.696 122.820 -0.064 0.000 2.594 280 A HA 0.841 5.162 4.320 0.001 0.000 0.291 280 A C 0.029 177.593 177.584 -0.033 0.000 1.105 280 A CA 0.479 52.504 52.037 -0.021 0.000 0.694 280 A CB 0.747 19.755 19.000 0.013 0.000 1.291 280 A HN 1.658 nan 8.150 nan 0.000 0.410 281 S N -0.061 115.626 115.700 -0.022 0.000 2.513 281 S HA 0.373 4.843 4.470 0.001 0.000 0.276 281 S C 0.759 175.321 174.600 -0.064 0.000 1.254 281 S CA -0.450 57.701 58.200 -0.082 0.000 1.053 281 S CB 0.471 63.626 63.200 -0.075 0.000 0.958 281 S HN 1.090 nan 8.310 nan 0.000 0.491 282 L N 6.410 127.590 121.223 -0.073 0.000 2.145 282 L HA 0.370 4.710 4.340 0.001 0.000 0.201 282 L C 2.297 179.191 176.870 0.040 0.000 1.075 282 L CA 2.151 57.015 54.840 0.040 0.000 0.773 282 L CB -1.165 40.898 42.059 0.008 0.000 0.936 282 L HN 0.785 nan 8.230 nan 0.000 0.451 283 A N -1.415 121.319 122.820 -0.144 0.000 1.929 283 A HA -0.142 4.178 4.320 0.001 0.000 0.216 283 A C 2.039 179.597 177.584 -0.043 0.000 1.176 283 A CA 1.371 53.347 52.037 -0.102 0.000 0.628 283 A CB -0.830 18.037 19.000 -0.221 0.000 0.816 283 A HN 0.519 nan 8.150 nan 0.000 0.444 284 Y N 0.105 120.346 120.300 -0.099 0.000 2.184 284 Y HA -0.012 4.538 4.550 0.001 0.000 0.290 284 Y C -0.199 175.537 175.900 -0.274 0.000 1.129 284 Y CA 0.954 58.931 58.100 -0.205 0.000 1.144 284 Y CB -2.081 36.282 38.460 -0.162 0.000 0.995 284 Y HN 0.284 nan 8.280 nan 0.000 0.513 285 P HA -0.141 nan 4.420 nan 0.000 0.220 285 P C 0.453 177.536 177.300 -0.362 0.000 1.148 285 P CA 1.718 64.564 63.100 -0.424 0.000 0.803 285 P CB -0.175 30.994 31.700 -0.885 0.000 0.782 286 Y N -3.213 117.219 120.300 0.220 0.000 2.507 286 Y HA 0.223 4.773 4.550 0.001 0.000 0.254 286 Y C 0.536 176.616 175.900 0.301 0.000 1.171 286 Y CA -0.708 57.532 58.100 0.234 0.000 1.238 286 Y CB -1.305 37.260 38.460 0.174 0.000 1.148 286 Y HN 0.094 nan 8.280 nan 0.000 0.525 287 H N 0.111 119.280 119.070 0.166 0.000 2.692 287 H HA -0.156 4.400 4.556 0.001 0.000 0.316 287 H C -0.198 175.220 175.328 0.149 0.000 1.176 287 H CA 0.298 56.433 56.048 0.145 0.000 1.142 287 H CB -1.515 28.311 29.762 0.108 0.000 1.475 287 H HN 0.290 nan 8.280 nan 0.000 0.423 288 L N 0.714 122.067 121.223 0.216 0.000 2.436 288 L HA 0.292 4.633 4.340 0.001 0.000 0.265 288 L C 0.794 177.732 176.870 0.114 0.000 1.168 288 L CA 0.361 55.299 54.840 0.163 0.000 0.815 288 L CB 0.629 42.776 42.059 0.146 0.000 1.109 288 L HN 0.032 nan 8.230 nan 0.000 0.462 289 K N 1.411 121.867 120.400 0.093 0.000 2.469 289 K HA 0.274 4.594 4.320 0.001 0.000 0.254 289 K C -0.918 175.711 176.600 0.048 0.000 0.939 289 K CA -0.852 55.480 56.287 0.074 0.000 0.812 289 K CB 2.076 34.627 32.500 0.085 0.000 1.301 289 K HN 0.523 nan 8.250 nan 0.000 0.433 290 E N -0.030 120.188 120.200 0.031 0.000 2.502 290 E HA 0.102 4.453 4.350 0.001 0.000 0.261 290 E C 0.615 177.228 176.600 0.022 0.000 0.974 290 E CA 1.592 58.002 56.400 0.017 0.000 0.936 290 E CB 0.159 29.862 29.700 0.005 0.000 0.926 290 E HN 0.746 nan 8.360 nan 0.000 0.459 291 G N 3.551 112.361 108.800 0.017 0.000 2.213 291 G HA2 -0.292 3.668 3.960 0.001 0.000 0.236 291 G HA3 -0.292 3.668 3.960 0.001 0.000 0.236 291 G C 0.366 175.283 174.900 0.028 0.000 0.991 291 G CA 0.184 45.294 45.100 0.017 0.000 0.629 291 G HN 0.527 nan 8.290 nan 0.000 0.517 292 M N 2.313 121.937 119.600 0.039 0.000 2.252 292 M HA 0.369 4.849 4.480 0.001 0.000 0.333 292 M C 1.496 177.824 176.300 0.046 0.000 1.111 292 M CA 0.602 55.932 55.300 0.049 0.000 1.140 292 M CB 0.723 33.362 32.600 0.066 0.000 1.538 292 M HN 0.613 nan 8.290 nan 0.000 0.448 293 S N 1.920 117.647 115.700 0.046 0.000 2.579 293 S HA 0.559 5.030 4.470 0.001 0.000 0.275 293 S C -0.355 174.278 174.600 0.055 0.000 1.345 293 S CA -0.750 57.477 58.200 0.044 0.000 1.031 293 S CB 0.834 64.057 63.200 0.038 0.000 0.892 293 S HN 0.778 nan 8.310 nan 0.000 0.529 294 A N 2.584 125.435 122.820 0.050 0.000 2.414 294 A HA 0.675 4.995 4.320 0.001 0.000 0.286 294 A C -0.283 177.330 177.584 0.048 0.000 1.073 294 A CA -0.841 51.230 52.037 0.057 0.000 0.727 294 A CB 1.076 20.107 19.000 0.052 0.000 1.215 294 A HN 0.933 nan 8.150 nan 0.000 0.430 295 R N 2.187 122.719 120.500 0.053 0.000 2.494 295 R HA 0.728 5.068 4.340 0.001 0.000 0.305 295 R C -1.894 174.431 176.300 0.043 0.000 0.959 295 R CA -0.378 55.747 56.100 0.041 0.000 0.864 295 R CB 1.900 32.221 30.300 0.036 0.000 1.159 295 R HN 0.587 nan 8.270 nan 0.000 0.446 296 V N 4.515 124.446 119.914 0.029 0.000 2.604 296 V HA 0.520 4.640 4.120 0.001 0.000 0.305 296 V C -1.290 174.813 176.094 0.015 0.000 1.043 296 V CA -0.282 62.033 62.300 0.025 0.000 0.888 296 V CB 1.893 33.722 31.823 0.010 0.000 0.995 296 V HN 1.003 nan 8.190 nan 0.000 0.429 297 E N 5.337 125.547 120.200 0.017 0.000 2.366 297 E HA 0.767 5.117 4.350 0.001 0.000 0.278 297 E C -0.711 175.894 176.600 0.010 0.000 0.923 297 E CA -0.829 55.577 56.400 0.009 0.000 0.761 297 E CB 2.148 31.854 29.700 0.010 0.000 1.231 297 E HN 0.825 nan 8.360 nan 0.000 0.443 298 A N 0.000 122.822 122.820 0.003 0.000 2.254 298 A HA 0.000 4.320 4.320 0.001 0.000 0.244 298 A CA 0.000 52.039 52.037 0.003 0.000 0.836 298 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486