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 3fuc_1_C DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYQD TAKWLLSHTE QRPQVAVICG SGLGGLVNKL TQAQTFDYSE DATA SEQUENCE IPNFPXXXXX XXXGRLVFGI LNGRACVMMQ GRFHMYEGYP FWKVTFPVRV DATA SEQUENCE FRLLGVETLV VTNAAGGLNP NFEVGDIMLI RDHINLPGFS GENPLRGPNE DATA SEQUENCE ERFGVRFPAM SDAYDRDMRQ KAHSTWKQMG EQRELQEGTY VMLGGPNFET DATA SEQUENCE VAECRLLRNL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESQ DATA SEQUENCE GKANHEEVLE AGKQAAQKLE QFVSLLMASI PV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.861 175.510 -1.082 0.000 1.280 3 N CA 0.000 52.497 53.050 -0.922 0.000 0.885 3 N CB 0.000 38.368 38.487 -0.198 0.000 1.341 4 G N 1.125 108.671 108.800 -2.090 0.000 2.511 4 G HA2 -0.010 3.918 3.960 -0.053 0.000 0.217 4 G HA3 -0.010 3.918 3.960 -0.053 0.000 0.217 4 G C -0.063 174.373 174.900 -0.773 0.000 1.133 4 G CA 0.770 45.009 45.100 -1.435 0.000 0.792 4 G HN 0.470 nan 8.290 nan 0.000 0.539 5 Y N 1.684 121.757 120.300 -0.378 0.000 2.304 5 Y HA 0.404 4.906 4.550 -0.079 0.000 0.328 5 Y C 1.245 177.105 175.900 -0.068 0.000 1.123 5 Y CA -0.939 57.041 58.100 -0.200 0.000 1.218 5 Y CB 0.901 39.186 38.460 -0.290 0.000 1.207 5 Y HN -0.016 nan 8.280 nan 0.000 0.495 6 T N -1.046 113.588 114.554 0.133 0.000 2.847 6 T HA 0.063 4.381 4.350 -0.053 0.000 0.279 6 T C 0.846 175.754 174.700 0.346 0.000 0.984 6 T CA -0.490 61.725 62.100 0.192 0.000 0.988 6 T CB 0.535 69.475 68.868 0.119 0.000 1.040 6 T HN 0.666 nan 8.240 nan 0.000 0.528 7 Y N 1.235 121.708 120.300 0.288 0.000 2.165 7 Y HA -0.117 4.404 4.550 -0.048 0.000 0.286 7 Y C 2.280 178.354 175.900 0.290 0.000 1.155 7 Y CA 2.048 60.358 58.100 0.349 0.000 1.164 7 Y CB -0.494 38.024 38.460 0.096 0.000 0.978 7 Y HN 0.783 nan 8.280 nan 0.000 0.513 8 E N 0.218 120.504 120.200 0.143 0.000 2.204 8 E HA -0.172 4.146 4.350 -0.053 0.000 0.195 8 E C 1.832 178.444 176.600 0.021 0.000 0.990 8 E CA 1.318 57.741 56.400 0.039 0.000 0.821 8 E CB -0.314 29.440 29.700 0.089 0.000 0.750 8 E HN 0.515 nan 8.360 nan 0.000 0.477 9 D N -0.354 120.071 120.400 0.041 0.000 2.104 9 D HA -0.180 4.429 4.640 -0.053 0.000 0.194 9 D C 1.736 178.045 176.300 0.015 0.000 0.994 9 D CA 1.167 55.174 54.000 0.011 0.000 0.830 9 D CB -0.315 40.483 40.800 -0.002 0.000 0.959 9 D HN 0.330 nan 8.370 nan 0.000 0.452 10 Y N 1.417 121.750 120.300 0.054 0.000 2.181 10 Y HA -0.123 4.407 4.550 -0.033 0.000 0.288 10 Y C 2.696 178.522 175.900 -0.124 0.000 1.146 10 Y CA 0.911 58.958 58.100 -0.088 0.000 1.164 10 Y CB -0.479 37.941 38.460 -0.066 0.000 0.982 10 Y HN 0.018 nan 8.280 nan 0.000 0.515 11 Q N 0.075 119.842 119.800 -0.056 0.000 2.084 11 Q HA -0.200 4.109 4.340 -0.053 0.000 0.202 11 Q C 1.595 177.614 176.000 0.031 0.000 0.978 11 Q CA 1.603 57.359 55.803 -0.078 0.000 0.844 11 Q CB -0.225 28.423 28.738 -0.150 0.000 0.898 11 Q HN 0.480 nan 8.270 nan 0.000 0.426 12 D N -0.089 120.342 120.400 0.052 0.000 2.117 12 D HA -0.113 4.495 4.640 -0.053 0.000 0.197 12 D C 1.902 178.293 176.300 0.152 0.000 0.987 12 D CA 1.466 55.526 54.000 0.100 0.000 0.829 12 D CB -0.350 40.499 40.800 0.082 0.000 0.961 12 D HN 0.170 nan 8.370 nan 0.000 0.460 13 T N 0.657 115.297 114.554 0.144 0.000 2.708 13 T HA -0.108 4.210 4.350 -0.053 0.000 0.266 13 T C 2.015 176.844 174.700 0.215 0.000 1.037 13 T CA 1.555 63.766 62.100 0.185 0.000 1.146 13 T CB -0.332 68.685 68.868 0.249 0.000 0.865 13 T HN 0.194 nan 8.240 nan 0.000 0.435 14 A N 1.797 124.708 122.820 0.151 0.000 1.883 14 A HA -0.153 4.136 4.320 -0.053 0.000 0.217 14 A C 2.260 179.937 177.584 0.155 0.000 1.186 14 A CA 1.695 53.822 52.037 0.151 0.000 0.624 14 A CB -0.475 18.589 19.000 0.106 0.000 0.822 14 A HN 0.458 nan 8.150 nan 0.000 0.444 15 K N -1.988 118.499 120.400 0.144 0.000 2.057 15 K HA -0.215 4.074 4.320 -0.053 0.000 0.207 15 K C 1.813 178.517 176.600 0.173 0.000 1.049 15 K CA 1.585 57.949 56.287 0.129 0.000 0.931 15 K CB -0.275 32.293 32.500 0.113 0.000 0.714 15 K HN 0.718 nan 8.250 nan 0.000 0.440 16 W N 1.697 123.023 121.300 0.043 0.000 2.335 16 W HA -0.183 4.475 4.660 -0.003 0.000 0.311 16 W C 1.586 178.112 176.519 0.013 0.000 1.213 16 W CA 1.352 58.724 57.345 0.045 0.000 1.274 16 W CB -0.186 29.252 29.460 -0.037 0.000 1.148 16 W HN -0.061 nan 8.180 nan 0.000 0.498 17 L N -0.032 121.342 121.223 0.252 0.000 2.056 17 L HA -0.242 4.067 4.340 -0.053 0.000 0.207 17 L C 2.454 179.243 176.870 -0.135 0.000 1.078 17 L CA 1.199 56.024 54.840 -0.024 0.000 0.749 17 L CB -1.015 41.117 42.059 0.121 0.000 0.901 17 L HN 0.035 nan 8.230 nan 0.000 0.433 18 L N -1.053 120.156 121.223 -0.023 0.000 2.191 18 L HA -0.177 4.131 4.340 -0.053 0.000 0.212 18 L C 2.340 179.160 176.870 -0.083 0.000 1.103 18 L CA 0.870 55.683 54.840 -0.046 0.000 0.769 18 L CB -0.380 41.688 42.059 0.015 0.000 0.908 18 L HN 0.185 nan 8.230 nan 0.000 0.438 19 S N -2.136 113.511 115.700 -0.087 0.000 2.528 19 S HA -0.027 4.411 4.470 -0.053 0.000 0.219 19 S C 1.254 175.660 174.600 -0.322 0.000 0.985 19 S CA 0.256 58.358 58.200 -0.164 0.000 0.914 19 S CB -0.051 63.063 63.200 -0.144 0.000 0.776 19 S HN 0.478 nan 8.310 nan 0.000 0.526 20 H N 0.131 118.971 119.070 -0.382 0.000 2.705 20 H HA 0.343 4.873 4.556 -0.045 0.000 0.269 20 H C 0.493 175.758 175.328 -0.105 0.000 0.998 20 H CA 0.301 56.157 56.048 -0.319 0.000 1.193 20 H CB 0.769 30.189 29.762 -0.570 0.000 1.485 20 H HN 0.170 nan 8.280 nan 0.000 0.521 21 T N -0.239 114.261 114.554 -0.090 0.000 2.916 21 T HA 0.109 4.427 4.350 -0.053 0.000 0.305 21 T C 0.561 175.169 174.700 -0.153 0.000 1.119 21 T CA -0.731 61.289 62.100 -0.134 0.000 1.008 21 T CB 1.493 70.177 68.868 -0.306 0.000 1.129 21 T HN 0.349 nan 8.240 nan 0.000 0.480 22 E N 3.001 123.137 120.200 -0.106 0.000 2.442 22 E HA 0.043 4.362 4.350 -0.053 0.000 0.195 22 E C 0.088 176.656 176.600 -0.054 0.000 1.030 22 E CA 0.149 56.505 56.400 -0.073 0.000 0.869 22 E CB 0.164 29.833 29.700 -0.051 0.000 0.857 22 E HN 0.707 nan 8.360 nan 0.000 0.505 23 Q N 0.975 120.735 119.800 -0.067 0.000 2.364 23 Q HA 0.200 4.509 4.340 -0.053 0.000 0.267 23 Q C -0.141 175.887 176.000 0.046 0.000 0.999 23 Q CA 0.188 55.998 55.803 0.011 0.000 0.886 23 Q CB 0.780 29.569 28.738 0.084 0.000 1.243 23 Q HN -0.011 nan 8.270 nan 0.000 0.415 24 R N 2.747 123.299 120.500 0.086 0.000 2.629 24 R HA 0.302 4.611 4.340 -0.053 0.000 0.277 24 R C -2.504 173.856 176.300 0.100 0.000 1.637 24 R CA -1.645 54.511 56.100 0.092 0.000 1.663 24 R CB 0.588 30.918 30.300 0.050 0.000 1.228 24 R HN 0.553 nan 8.270 nan 0.000 0.632 25 P HA 0.169 nan 4.420 nan 0.000 0.271 25 P C -0.047 177.272 177.300 0.031 0.000 1.218 25 P CA -0.208 62.934 63.100 0.071 0.000 0.780 25 P CB 1.271 32.998 31.700 0.046 0.000 0.901 26 Q N 0.099 119.900 119.800 0.002 0.000 2.282 26 Q HA 0.203 4.511 4.340 -0.053 0.000 0.206 26 Q C -0.186 175.792 176.000 -0.037 0.000 0.878 26 Q CA 0.126 55.925 55.803 -0.006 0.000 0.944 26 Q CB 0.751 29.487 28.738 -0.004 0.000 1.100 26 Q HN 0.259 nan 8.270 nan 0.000 0.509 27 V N 0.528 120.399 119.914 -0.072 0.000 2.656 27 V HA 0.706 4.795 4.120 -0.053 0.000 0.307 27 V C -0.791 175.178 176.094 -0.208 0.000 1.051 27 V CA -0.916 61.320 62.300 -0.107 0.000 0.893 27 V CB 1.707 33.478 31.823 -0.087 0.000 0.999 27 V HN 0.087 nan 8.190 nan 0.000 0.426 28 A N 3.880 126.543 122.820 -0.262 0.000 2.350 28 A HA 0.941 5.229 4.320 -0.053 0.000 0.324 28 A C -1.061 176.356 177.584 -0.278 0.000 1.118 28 A CA -0.623 51.127 52.037 -0.477 0.000 0.783 28 A CB 1.870 20.364 19.000 -0.843 0.000 1.236 28 A HN 0.743 nan 8.150 nan 0.000 0.457 29 V N 3.139 122.891 119.914 -0.270 0.000 2.483 29 V HA 0.372 4.460 4.120 -0.053 0.000 0.297 29 V C -0.556 175.476 176.094 -0.103 0.000 1.027 29 V CA -0.147 62.067 62.300 -0.143 0.000 0.855 29 V CB 1.478 33.236 31.823 -0.108 0.000 0.995 29 V HN 0.749 nan 8.190 nan 0.000 0.424 30 I N 3.847 124.376 120.570 -0.068 0.000 2.307 30 I HA 0.304 4.443 4.170 -0.053 0.000 0.289 30 I C -0.144 175.925 176.117 -0.079 0.000 1.021 30 I CA -0.162 61.111 61.300 -0.044 0.000 1.224 30 I CB 1.085 39.063 38.000 -0.036 0.000 1.376 30 I HN 0.539 nan 8.210 nan 0.000 0.470 31 C N 6.057 125.327 119.300 -0.050 0.000 2.464 31 C HA 0.484 4.912 4.460 -0.053 0.000 0.370 31 C C 1.275 176.253 174.990 -0.020 0.000 1.267 31 C CA -0.480 58.516 59.018 -0.037 0.000 1.781 31 C CB -0.659 27.078 27.740 -0.006 0.000 2.431 31 C HN 0.937 nan 8.230 nan 0.000 0.556 32 G N 2.609 111.394 108.800 -0.025 0.000 2.532 32 G HA2 0.431 4.360 3.960 -0.053 0.000 0.291 32 G HA3 0.431 4.360 3.960 -0.053 0.000 0.291 32 G C -0.196 174.752 174.900 0.080 0.000 1.349 32 G CA -0.320 44.801 45.100 0.035 0.000 1.038 32 G HN 0.713 nan 8.290 nan 0.000 0.518 33 S N -0.820 114.954 115.700 0.123 0.000 2.563 33 S HA 0.366 4.804 4.470 -0.053 0.000 0.294 33 S C 1.402 176.075 174.600 0.122 0.000 1.279 33 S CA 1.133 59.413 58.200 0.133 0.000 1.069 33 S CB 0.587 63.882 63.200 0.159 0.000 0.828 33 S HN 1.973 nan 8.310 nan 0.000 0.497 34 G N 1.710 110.575 108.800 0.109 0.000 2.217 34 G HA2 -0.210 3.718 3.960 -0.053 0.000 0.246 34 G HA3 -0.210 3.718 3.960 -0.053 0.000 0.246 34 G C 0.292 175.261 174.900 0.115 0.000 0.990 34 G CA 0.209 45.375 45.100 0.111 0.000 0.627 34 G HN 0.647 nan 8.290 nan 0.000 0.522 35 L N 1.449 122.734 121.223 0.104 0.000 3.016 35 L HA 0.574 4.882 4.340 -0.053 0.000 0.267 35 L C 2.258 179.165 176.870 0.062 0.000 1.182 35 L CA 1.447 56.344 54.840 0.095 0.000 0.997 35 L CB 0.031 42.148 42.059 0.097 0.000 1.354 35 L HN 0.229 nan 8.230 nan 0.000 0.569 36 G N -0.380 108.454 108.800 0.058 0.000 2.462 36 G HA2 -0.232 3.696 3.960 -0.053 0.000 0.220 36 G HA3 -0.232 3.696 3.960 -0.053 0.000 0.220 36 G C 1.318 176.238 174.900 0.032 0.000 1.121 36 G CA 0.634 45.760 45.100 0.042 0.000 0.758 36 G HN 0.513 nan 8.290 nan 0.000 0.559 37 G N 0.088 108.912 108.800 0.039 0.000 2.985 37 G HA2 0.132 4.061 3.960 -0.053 0.000 0.209 37 G HA3 0.132 4.061 3.960 -0.053 0.000 0.209 37 G C 1.489 176.408 174.900 0.032 0.000 1.165 37 G CA 0.324 45.443 45.100 0.032 0.000 0.776 37 G HN 0.354 nan 8.290 nan 0.000 0.541 38 L N 1.798 123.044 121.223 0.037 0.000 2.127 38 L HA -0.085 4.224 4.340 -0.053 0.000 0.211 38 L C 2.894 179.776 176.870 0.018 0.000 1.089 38 L CA 1.873 56.735 54.840 0.035 0.000 0.757 38 L CB -0.309 41.775 42.059 0.041 0.000 0.899 38 L HN 0.171 nan 8.230 nan 0.000 0.434 39 V N -2.864 117.056 119.914 0.010 0.000 2.720 39 V HA -0.168 3.921 4.120 -0.053 0.000 0.256 39 V C 1.997 178.095 176.094 0.007 0.000 1.082 39 V CA 1.825 64.127 62.300 0.003 0.000 1.101 39 V CB -1.262 30.559 31.823 -0.003 0.000 0.693 39 V HN 0.507 nan 8.190 nan 0.000 0.479 40 N N 0.757 119.463 118.700 0.011 0.000 2.494 40 N HA -0.007 4.701 4.740 -0.053 0.000 0.182 40 N C 1.456 176.973 175.510 0.012 0.000 1.076 40 N CA 0.744 53.800 53.050 0.011 0.000 0.908 40 N CB -0.198 38.296 38.487 0.012 0.000 0.967 40 N HN 0.526 nan 8.380 nan 0.000 0.449 41 K N 0.547 120.956 120.400 0.015 0.000 2.444 41 K HA 0.179 4.467 4.320 -0.053 0.000 0.193 41 K C 0.490 177.097 176.600 0.012 0.000 1.024 41 K CA -0.047 56.249 56.287 0.015 0.000 1.077 41 K CB 0.337 32.850 32.500 0.022 0.000 0.833 41 K HN 0.204 nan 8.250 nan 0.000 0.517 42 L N 1.954 123.183 121.223 0.011 0.000 2.371 42 L HA 0.103 4.412 4.340 -0.053 0.000 0.272 42 L C 0.895 177.773 176.870 0.013 0.000 1.124 42 L CA -0.313 54.534 54.840 0.011 0.000 0.816 42 L CB 0.880 42.947 42.059 0.014 0.000 1.129 42 L HN 0.053 nan 8.230 nan 0.000 0.448 43 T N -1.094 113.468 114.554 0.014 0.000 2.944 43 T HA 0.310 4.628 4.350 -0.053 0.000 0.284 43 T C 0.106 174.818 174.700 0.021 0.000 1.010 43 T CA -0.701 61.407 62.100 0.014 0.000 1.025 43 T CB 1.465 70.339 68.868 0.010 0.000 1.079 43 T HN 0.642 nan 8.240 nan 0.000 0.516 44 Q N -0.736 119.074 119.800 0.016 0.000 2.457 44 Q HA -0.177 4.132 4.340 -0.053 0.000 0.283 44 Q C 0.136 176.156 176.000 0.034 0.000 1.234 44 Q CA 0.395 56.210 55.803 0.020 0.000 0.877 44 Q CB -2.022 26.729 28.738 0.022 0.000 1.250 44 Q HN 1.046 nan 8.270 nan 0.000 0.481 45 A N 1.031 123.868 122.820 0.028 0.000 2.450 45 A HA 0.347 4.636 4.320 -0.053 0.000 0.255 45 A C 0.101 177.700 177.584 0.025 0.000 1.096 45 A CA 0.135 52.197 52.037 0.042 0.000 0.778 45 A CB 0.669 19.684 19.000 0.024 0.000 1.031 45 A HN 0.356 nan 8.150 nan 0.000 0.494 46 Q N 1.799 121.636 119.800 0.061 0.000 2.330 46 Q HA 0.477 4.786 4.340 -0.053 0.000 0.269 46 Q C -1.079 174.899 176.000 -0.036 0.000 1.022 46 Q CA -0.399 55.383 55.803 -0.035 0.000 0.796 46 Q CB 1.533 30.241 28.738 -0.051 0.000 1.271 46 Q HN 0.704 nan 8.270 nan 0.000 0.450 47 T N 3.576 118.013 114.554 -0.194 0.000 2.867 47 T HA 0.588 4.906 4.350 -0.053 0.000 0.282 47 T C -1.023 173.447 174.700 -0.383 0.000 1.000 47 T CA -0.202 61.821 62.100 -0.128 0.000 1.042 47 T CB 0.427 69.252 68.868 -0.071 0.000 0.973 47 T HN 0.357 nan 8.240 nan 0.000 0.465 48 F N 1.292 121.322 119.950 0.135 0.000 2.539 48 F HA 0.322 4.817 4.527 -0.053 0.000 0.318 48 F C 0.230 176.054 175.800 0.039 0.000 1.135 48 F CA -1.253 56.827 58.000 0.133 0.000 0.915 48 F CB 1.372 40.506 39.000 0.223 0.000 1.176 48 F HN 0.387 nan 8.300 nan 0.000 0.440 49 D N 2.124 122.625 120.400 0.167 0.000 2.424 49 D HA -0.027 4.581 4.640 -0.053 0.000 0.244 49 D C 0.970 177.347 176.300 0.128 0.000 1.134 49 D CA 0.225 54.261 54.000 0.061 0.000 0.881 49 D CB 0.648 41.482 40.800 0.057 0.000 1.191 49 D HN 0.411 nan 8.370 nan 0.000 0.445 50 Y N 1.086 121.404 120.300 0.031 0.000 2.193 50 Y HA -0.239 4.277 4.550 -0.058 0.000 0.285 50 Y C 2.593 178.509 175.900 0.026 0.000 1.166 50 Y CA 1.140 59.236 58.100 -0.006 0.000 1.181 50 Y CB -1.170 37.450 38.460 0.267 0.000 0.976 50 Y HN 0.380 nan 8.280 nan 0.000 0.520 51 S N 0.225 116.052 115.700 0.210 0.000 2.469 51 S HA -0.205 4.233 4.470 -0.053 0.000 0.238 51 S C 1.439 176.065 174.600 0.042 0.000 0.998 51 S CA 1.326 59.598 58.200 0.120 0.000 0.957 51 S CB -0.586 62.675 63.200 0.100 0.000 0.764 51 S HN 0.784 nan 8.310 nan 0.000 0.514 52 E N 0.503 120.719 120.200 0.027 0.000 2.476 52 E HA 0.243 4.561 4.350 -0.053 0.000 0.199 52 E C 0.122 176.514 176.600 -0.347 0.000 1.021 52 E CA -0.310 56.069 56.400 -0.034 0.000 0.907 52 E CB -0.129 29.651 29.700 0.133 0.000 0.974 52 E HN 0.565 nan 8.360 nan 0.000 0.489 53 I N 3.338 123.682 120.570 -0.376 0.000 2.325 53 I HA 0.242 4.380 4.170 -0.053 0.000 0.291 53 I C -2.202 173.632 176.117 -0.472 0.000 1.019 53 I CA -2.722 58.155 61.300 -0.704 0.000 1.302 53 I CB 0.710 38.388 38.000 -0.537 0.000 1.401 53 I HN -0.188 nan 8.210 nan 0.000 0.485 54 P HA 0.003 nan 4.420 nan 0.000 0.262 54 P C -0.021 177.219 177.300 -0.099 0.000 1.182 54 P CA 0.508 63.397 63.100 -0.352 0.000 0.761 54 P CB 0.249 31.716 31.700 -0.388 0.000 0.795 55 N N -0.634 118.006 118.700 -0.099 0.000 2.972 55 N HA -0.200 4.508 4.740 -0.053 0.000 0.225 55 N C -0.090 175.217 175.510 -0.339 0.000 0.883 55 N CA 0.862 53.794 53.050 -0.196 0.000 1.010 55 N CB -1.909 36.397 38.487 -0.302 0.000 1.052 55 N HN 0.331 nan 8.380 nan 0.000 0.598 56 F N 2.764 122.566 119.950 -0.247 0.000 2.529 56 F HA 0.207 4.687 4.527 -0.078 0.000 0.365 56 F C -0.967 174.696 175.800 -0.229 0.000 1.102 56 F CA -1.001 56.886 58.000 -0.187 0.000 1.271 56 F CB 0.093 39.070 39.000 -0.038 0.000 1.120 56 F HN -0.046 nan 8.300 nan 0.000 0.579 67 R N -0.607 119.235 120.500 -1.097 0.000 2.698 67 R HA 0.780 5.089 4.340 -0.053 0.000 0.275 67 R C -1.930 174.217 176.300 -0.255 0.000 1.001 67 R CA -0.992 54.717 56.100 -0.653 0.000 0.896 67 R CB 2.210 32.371 30.300 -0.231 0.000 1.218 67 R HN 0.559 nan 8.270 nan 0.000 0.462 68 L N 2.219 123.510 121.223 0.113 0.000 2.296 68 L HA 0.468 4.777 4.340 -0.053 0.000 0.286 68 L C -1.229 175.785 176.870 0.240 0.000 1.023 68 L CA -0.561 54.439 54.840 0.267 0.000 0.812 68 L CB 1.965 44.205 42.059 0.303 0.000 1.223 68 L HN 0.553 nan 8.230 nan 0.000 0.421 69 V N 5.396 125.363 119.914 0.088 0.000 2.444 69 V HA 0.440 4.529 4.120 -0.053 0.000 0.294 69 V C -0.535 175.560 176.094 0.002 0.000 1.022 69 V CA -0.552 61.814 62.300 0.108 0.000 0.850 69 V CB 1.310 33.158 31.823 0.043 0.000 0.992 69 V HN 0.449 nan 8.190 nan 0.000 0.426 70 F N 2.896 122.925 119.950 0.132 0.000 2.408 70 F HA 0.867 5.360 4.527 -0.058 0.000 0.344 70 F C 0.915 176.742 175.800 0.046 0.000 1.112 70 F CA 0.196 58.253 58.000 0.094 0.000 1.096 70 F CB 1.911 41.004 39.000 0.154 0.000 1.129 70 F HN 0.729 nan 8.300 nan 0.000 0.486 71 G N 2.598 111.497 108.800 0.166 0.000 2.427 71 G HA2 0.538 4.466 3.960 -0.053 0.000 0.306 71 G HA3 0.538 4.466 3.960 -0.053 0.000 0.306 71 G C -1.941 172.994 174.900 0.058 0.000 1.280 71 G CA -0.855 44.305 45.100 0.100 0.000 0.837 71 G HN 0.442 nan 8.290 nan 0.000 0.482 72 I N 0.516 121.107 120.570 0.036 0.000 2.406 72 I HA 0.458 4.596 4.170 -0.053 0.000 0.290 72 I C -1.021 175.101 176.117 0.008 0.000 0.999 72 I CA -0.727 60.585 61.300 0.020 0.000 1.124 72 I CB 1.911 39.923 38.000 0.020 0.000 1.289 72 I HN 0.298 nan 8.210 nan 0.000 0.441 73 L N 7.647 128.869 121.223 -0.002 0.000 2.294 73 L HA 0.454 4.762 4.340 -0.053 0.000 0.283 73 L C 0.339 177.204 176.870 -0.007 0.000 1.015 73 L CA -0.030 54.807 54.840 -0.005 0.000 0.831 73 L CB 0.598 42.649 42.059 -0.013 0.000 1.217 73 L HN 0.660 nan 8.230 nan 0.000 0.420 74 N N 4.283 122.982 118.700 -0.002 0.000 2.725 74 N HA -0.200 4.508 4.740 -0.053 0.000 0.251 74 N C 0.924 176.430 175.510 -0.007 0.000 1.031 74 N CA 1.548 54.596 53.050 -0.004 0.000 0.720 74 N CB -0.994 37.489 38.487 -0.007 0.000 0.930 74 N HN 1.286 nan 8.380 nan 0.000 0.543 75 G N -1.169 107.629 108.800 -0.003 0.000 2.205 75 G HA2 -0.364 3.564 3.960 -0.053 0.000 0.261 75 G HA3 -0.364 3.564 3.960 -0.053 0.000 0.261 75 G C 0.121 175.018 174.900 -0.004 0.000 0.980 75 G CA 0.664 45.763 45.100 -0.003 0.000 0.632 75 G HN 0.730 nan 8.290 nan 0.000 0.533 76 R N 1.097 121.592 120.500 -0.008 0.000 2.295 76 R HA 0.725 5.034 4.340 -0.053 0.000 0.324 76 R C 0.493 176.789 176.300 -0.006 0.000 0.968 76 R CA 0.187 56.280 56.100 -0.012 0.000 0.837 76 R CB 0.777 31.061 30.300 -0.025 0.000 1.133 76 R HN 0.756 nan 8.270 nan 0.000 0.450 77 A N 3.879 126.702 122.820 0.005 0.000 2.492 77 A HA 0.373 4.661 4.320 -0.053 0.000 0.254 77 A C -0.018 177.564 177.584 -0.003 0.000 1.091 77 A CA -0.061 51.990 52.037 0.023 0.000 0.768 77 A CB -0.657 18.371 19.000 0.047 0.000 1.028 77 A HN 0.960 nan 8.150 nan 0.000 0.498 78 C N 1.097 120.386 119.300 -0.018 0.000 3.090 78 C HA 0.827 5.255 4.460 -0.053 0.000 0.305 78 C C -0.413 174.470 174.990 -0.179 0.000 1.292 78 C CA -0.807 58.152 59.018 -0.099 0.000 1.482 78 C CB 0.839 28.514 27.740 -0.109 0.000 1.897 78 C HN 1.155 nan 8.230 nan 0.000 0.469 79 V N 3.154 122.843 119.914 -0.374 0.000 2.495 79 V HA 0.749 4.838 4.120 -0.053 0.000 0.298 79 V C -0.596 175.177 176.094 -0.534 0.000 1.031 79 V CA -0.389 61.515 62.300 -0.660 0.000 0.871 79 V CB 1.607 32.811 31.823 -1.031 0.000 0.988 79 V HN 1.002 nan 8.190 nan 0.000 0.432 80 M N 6.959 126.347 119.600 -0.353 0.000 2.395 80 M HA 0.546 4.995 4.480 -0.053 0.000 0.307 80 M C -0.844 175.433 176.300 -0.040 0.000 1.091 80 M CA -0.422 54.766 55.300 -0.187 0.000 0.919 80 M CB 2.482 35.015 32.600 -0.112 0.000 1.662 80 M HN 0.475 nan 8.290 nan 0.000 0.440 81 M N 2.608 122.236 119.600 0.047 0.000 2.084 81 M HA 0.235 4.683 4.480 -0.053 0.000 0.351 81 M C -0.273 176.077 176.300 0.083 0.000 1.240 81 M CA -0.042 55.367 55.300 0.183 0.000 1.083 81 M CB 0.904 33.621 32.600 0.195 0.000 1.593 81 M HN 0.553 nan 8.290 nan 0.000 0.463 82 Q N 3.158 122.993 119.800 0.057 0.000 2.456 82 Q HA 0.477 4.785 4.340 -0.053 0.000 0.234 82 Q C -0.417 175.565 176.000 -0.030 0.000 1.061 82 Q CA -0.191 55.606 55.803 -0.009 0.000 0.896 82 Q CB 0.863 29.573 28.738 -0.047 0.000 1.233 82 Q HN 0.968 nan 8.270 nan 0.000 0.506 83 G N 3.158 111.961 108.800 0.005 0.000 3.355 83 G HA2 -0.161 3.768 3.960 -0.053 0.000 0.686 83 G HA3 -0.161 3.768 3.960 -0.053 0.000 0.686 83 G C -0.881 173.946 174.900 -0.122 0.000 1.097 83 G CA -0.400 44.700 45.100 -0.001 0.000 0.881 83 G HN 0.753 nan 8.290 nan 0.000 0.550 84 R N 0.616 120.961 120.500 -0.258 0.000 2.893 84 R HA 0.940 5.248 4.340 -0.053 0.000 0.245 84 R C -0.710 175.096 176.300 -0.824 0.000 1.192 84 R CA -1.060 54.671 56.100 -0.614 0.000 1.077 84 R CB 0.891 30.936 30.300 -0.426 0.000 1.253 84 R HN 0.355 nan 8.270 nan 0.000 0.505 85 F N -0.641 118.968 119.950 -0.567 0.000 2.458 85 F HA 0.466 4.973 4.527 -0.034 0.000 0.330 85 F C -0.212 175.107 175.800 -0.801 0.000 1.082 85 F CA -0.747 56.782 58.000 -0.783 0.000 0.995 85 F CB 1.607 39.968 39.000 -1.065 0.000 1.170 85 F HN 0.491 nan 8.300 nan 0.000 0.478 86 H N 1.403 120.395 119.070 -0.130 0.000 2.717 86 H HA 0.301 4.826 4.556 -0.053 0.000 0.366 86 H C 0.859 176.105 175.328 -0.136 0.000 1.132 86 H CA -0.853 55.054 56.048 -0.234 0.000 1.180 86 H CB 2.018 31.261 29.762 -0.865 0.000 1.678 86 H HN 0.754 nan 8.280 nan 0.000 0.537 87 M N 2.060 121.695 119.600 0.058 0.000 2.106 87 M HA -0.240 4.208 4.480 -0.053 0.000 0.259 87 M C 1.292 177.575 176.300 -0.028 0.000 1.068 87 M CA 1.941 57.211 55.300 -0.050 0.000 1.100 87 M CB -0.152 32.416 32.600 -0.055 0.000 1.351 87 M HN 0.848 nan 8.290 nan 0.000 0.404 88 Y N -0.230 120.129 120.300 0.099 0.000 2.421 88 Y HA 0.006 4.528 4.550 -0.048 0.000 0.292 88 Y C 1.500 177.408 175.900 0.013 0.000 1.136 88 Y CA 1.276 59.386 58.100 0.018 0.000 1.255 88 Y CB -1.352 37.092 38.460 -0.027 0.000 0.991 88 Y HN 0.400 nan 8.280 nan 0.000 0.552 89 E N 0.345 120.481 120.200 -0.106 0.000 2.358 89 E HA 0.124 4.443 4.350 -0.053 0.000 0.195 89 E C 1.615 178.135 176.600 -0.134 0.000 1.010 89 E CA 0.636 57.028 56.400 -0.012 0.000 0.856 89 E CB -0.201 29.572 29.700 0.122 0.000 0.795 89 E HN 0.747 nan 8.360 nan 0.000 0.504 90 G N 0.349 109.063 108.800 -0.144 0.000 2.163 90 G HA2 -0.251 3.677 3.960 -0.053 0.000 0.213 90 G HA3 -0.251 3.677 3.960 -0.053 0.000 0.213 90 G C -0.321 174.374 174.900 -0.342 0.000 0.991 90 G CA -0.405 44.553 45.100 -0.237 0.000 0.653 90 G HN 0.180 nan 8.290 nan 0.000 0.518 91 Y N 2.154 122.305 120.300 -0.248 0.000 2.359 91 Y HA 0.446 4.955 4.550 -0.068 0.000 0.330 91 Y C -1.197 174.444 175.900 -0.432 0.000 1.143 91 Y CA -1.580 56.309 58.100 -0.352 0.000 1.318 91 Y CB 0.734 39.004 38.460 -0.316 0.000 1.234 91 Y HN 0.044 nan 8.280 nan 0.000 0.522 92 P HA 0.029 nan 4.420 nan 0.000 0.274 92 P C 0.158 177.207 177.300 -0.419 0.000 1.237 92 P CA -0.158 62.640 63.100 -0.504 0.000 0.793 92 P CB 0.756 32.069 31.700 -0.645 0.000 0.977 93 F N 0.201 120.062 119.950 -0.147 0.000 2.269 93 F HA -0.088 4.406 4.527 -0.054 0.000 0.301 93 F C 2.262 178.049 175.800 -0.022 0.000 1.082 93 F CA 0.684 58.642 58.000 -0.070 0.000 1.360 93 F CB -1.195 37.809 39.000 0.006 0.000 1.041 93 F HN 0.506 nan 8.300 nan 0.000 0.512 94 W N 0.577 121.987 121.300 0.183 0.000 2.525 94 W HA -0.038 4.575 4.660 -0.079 0.000 0.259 94 W C 1.337 177.988 176.519 0.218 0.000 1.253 94 W CA 0.655 58.107 57.345 0.178 0.000 1.262 94 W CB -1.031 28.513 29.460 0.141 0.000 1.122 94 W HN 0.085 nan 8.180 nan 0.000 0.607 95 K N 0.958 121.113 120.400 -0.408 0.000 2.098 95 K HA -0.034 4.254 4.320 -0.053 0.000 0.203 95 K C 2.212 178.673 176.600 -0.232 0.000 1.051 95 K CA 1.065 57.147 56.287 -0.341 0.000 0.957 95 K CB -0.376 31.727 32.500 -0.660 0.000 0.738 95 K HN -0.083 nan 8.250 nan 0.000 0.447 96 V N 1.939 121.754 119.914 -0.164 0.000 2.324 96 V HA -0.254 3.834 4.120 -0.053 0.000 0.250 96 V C 2.311 178.412 176.094 0.012 0.000 1.060 96 V CA 2.465 64.742 62.300 -0.039 0.000 1.042 96 V CB -0.793 31.090 31.823 0.100 0.000 0.650 96 V HN 0.561 nan 8.190 nan 0.000 0.450 97 T N -3.539 111.027 114.554 0.019 0.000 3.086 97 T HA 0.028 4.347 4.350 -0.053 0.000 0.250 97 T C 1.522 176.171 174.700 -0.086 0.000 1.074 97 T CA 0.157 62.230 62.100 -0.046 0.000 0.988 97 T CB -0.345 68.502 68.868 -0.036 0.000 0.988 97 T HN 0.327 nan 8.240 nan 0.000 0.530 98 F N 3.958 123.793 119.950 -0.191 0.000 2.087 98 F HA 0.022 4.546 4.527 -0.005 0.000 0.299 98 F C -1.136 174.379 175.800 -0.475 0.000 1.100 98 F CA 0.969 58.786 58.000 -0.304 0.000 1.226 98 F CB -1.179 37.465 39.000 -0.592 0.000 0.983 98 F HN 0.177 nan 8.300 nan 0.000 0.479 99 P HA -0.152 nan 4.420 nan 0.000 0.218 99 P C 2.051 178.520 177.300 -1.385 0.000 1.148 99 P CA 1.648 64.078 63.100 -1.116 0.000 0.822 99 P CB -0.088 31.111 31.700 -0.834 0.000 0.784 100 V N -0.173 119.251 119.914 -0.816 0.000 2.343 100 V HA -0.232 3.856 4.120 -0.053 0.000 0.247 100 V C 2.436 178.244 176.094 -0.476 0.000 1.051 100 V CA 1.816 63.797 62.300 -0.532 0.000 1.036 100 V CB -0.944 30.717 31.823 -0.270 0.000 0.654 100 V HN 0.072 nan 8.190 nan 0.000 0.451 101 R N -0.496 119.644 120.500 -0.599 0.000 2.092 101 R HA -0.089 4.220 4.340 -0.053 0.000 0.231 101 R C 2.241 178.297 176.300 -0.407 0.000 1.119 101 R CA 1.170 56.854 56.100 -0.694 0.000 0.970 101 R CB -0.500 28.976 30.300 -1.375 0.000 0.864 101 R HN 0.392 nan 8.270 nan 0.000 0.440 102 V N 0.795 120.397 119.914 -0.521 0.000 2.287 102 V HA -0.267 3.822 4.120 -0.053 0.000 0.248 102 V C 1.991 178.057 176.094 -0.047 0.000 1.053 102 V CA 1.746 63.855 62.300 -0.319 0.000 1.027 102 V CB -0.554 30.977 31.823 -0.486 0.000 0.646 102 V HN 0.141 nan 8.190 nan 0.000 0.447 103 F N 0.623 120.516 119.950 -0.096 0.000 2.095 103 F HA -0.177 4.322 4.527 -0.048 0.000 0.298 103 F C 2.558 178.348 175.800 -0.017 0.000 1.104 103 F CA 1.837 59.812 58.000 -0.042 0.000 1.232 103 F CB -1.214 37.745 39.000 -0.069 0.000 0.987 103 F HN 0.093 nan 8.300 nan 0.000 0.475 104 R N 0.993 121.578 120.500 0.143 0.000 2.083 104 R HA -0.140 4.168 4.340 -0.053 0.000 0.237 104 R C 2.085 178.459 176.300 0.123 0.000 1.137 104 R CA 1.497 57.662 56.100 0.107 0.000 0.951 104 R CB -1.042 29.303 30.300 0.076 0.000 0.851 104 R HN 0.357 nan 8.270 nan 0.000 0.434 105 L N 0.127 121.427 121.223 0.127 0.000 2.275 105 L HA -0.082 4.227 4.340 -0.053 0.000 0.215 105 L C 2.009 178.947 176.870 0.114 0.000 1.119 105 L CA 0.676 55.584 54.840 0.114 0.000 0.790 105 L CB -0.323 41.792 42.059 0.094 0.000 0.919 105 L HN 0.221 nan 8.230 nan 0.000 0.443 106 L N -0.371 120.942 121.223 0.151 0.000 2.376 106 L HA 0.011 4.319 4.340 -0.053 0.000 0.219 106 L C 1.553 178.500 176.870 0.129 0.000 1.133 106 L CA 0.848 55.789 54.840 0.168 0.000 0.816 106 L CB -0.430 41.782 42.059 0.256 0.000 0.933 106 L HN 0.520 nan 8.230 nan 0.000 0.449 107 G N -0.601 108.264 108.800 0.109 0.000 2.163 107 G HA2 -0.217 3.712 3.960 -0.053 0.000 0.213 107 G HA3 -0.217 3.712 3.960 -0.053 0.000 0.213 107 G C 0.209 175.148 174.900 0.066 0.000 0.991 107 G CA -0.138 45.009 45.100 0.079 0.000 0.653 107 G HN 0.040 nan 8.290 nan 0.000 0.518 108 V N 0.607 120.567 119.914 0.076 0.000 2.740 108 V HA 0.285 4.374 4.120 -0.053 0.000 0.303 108 V C 1.323 177.438 176.094 0.035 0.000 1.054 108 V CA 1.311 63.634 62.300 0.038 0.000 1.106 108 V CB 1.411 33.251 31.823 0.029 0.000 0.957 108 V HN 0.495 nan 8.190 nan 0.000 0.486 109 E N 1.077 121.284 120.200 0.013 0.000 2.485 109 E HA 0.150 4.468 4.350 -0.053 0.000 0.213 109 E C -0.064 176.538 176.600 0.003 0.000 0.923 109 E CA 0.196 56.603 56.400 0.011 0.000 1.054 109 E CB 0.980 30.685 29.700 0.007 0.000 1.077 109 E HN 0.730 nan 8.360 nan 0.000 0.509 110 T N 1.244 115.793 114.554 -0.008 0.000 2.881 110 T HA 0.438 4.757 4.350 -0.053 0.000 0.290 110 T C -1.388 173.302 174.700 -0.017 0.000 1.000 110 T CA -0.595 61.500 62.100 -0.008 0.000 0.978 110 T CB 2.001 70.860 68.868 -0.015 0.000 0.997 110 T HN -0.085 nan 8.240 nan 0.000 0.443 111 L N 4.292 125.515 121.223 0.001 0.000 2.313 111 L HA 0.758 5.066 4.340 -0.053 0.000 0.283 111 L C -1.045 175.836 176.870 0.019 0.000 1.013 111 L CA -0.516 54.322 54.840 -0.003 0.000 0.816 111 L CB 1.329 43.396 42.059 0.013 0.000 1.236 111 L HN 0.457 nan 8.230 nan 0.000 0.419 112 V N 5.754 125.668 119.914 0.001 0.000 2.435 112 V HA 0.622 4.711 4.120 -0.053 0.000 0.290 112 V C -0.503 175.544 176.094 -0.078 0.000 1.030 112 V CA -0.597 61.721 62.300 0.029 0.000 0.881 112 V CB 1.653 33.506 31.823 0.051 0.000 0.983 112 V HN 0.594 nan 8.190 nan 0.000 0.445 113 V N 5.268 125.087 119.914 -0.158 0.000 2.686 113 V HA 0.840 4.929 4.120 -0.053 0.000 0.306 113 V C -0.117 175.743 176.094 -0.391 0.000 1.065 113 V CA 0.194 62.365 62.300 -0.215 0.000 0.894 113 V CB 2.487 34.224 31.823 -0.144 0.000 1.004 113 V HN 1.091 nan 8.190 nan 0.000 0.424 114 T N 3.241 117.560 114.554 -0.392 0.000 2.930 114 T HA 0.848 5.167 4.350 -0.053 0.000 0.290 114 T C -0.709 173.841 174.700 -0.249 0.000 1.052 114 T CA -0.523 61.272 62.100 -0.508 0.000 1.017 114 T CB 2.046 70.504 68.868 -0.684 0.000 1.137 114 T HN 1.207 nan 8.240 nan 0.000 0.511 115 N N -0.399 118.201 118.700 -0.166 0.000 3.020 115 N HA 0.619 5.328 4.740 -0.053 0.000 0.248 115 N C -1.472 174.095 175.510 0.095 0.000 1.480 115 N CA -0.941 52.104 53.050 -0.009 0.000 0.874 115 N CB 1.146 39.612 38.487 -0.034 0.000 1.433 115 N HN 0.989 nan 8.380 nan 0.000 0.530 116 A N -0.474 122.443 122.820 0.161 0.000 2.295 116 A HA 0.942 5.230 4.320 -0.053 0.000 0.318 116 A C -0.449 177.276 177.584 0.234 0.000 1.134 116 A CA -0.074 52.073 52.037 0.182 0.000 0.827 116 A CB 0.414 19.520 19.000 0.177 0.000 1.136 116 A HN 1.226 nan 8.150 nan 0.000 0.493 117 A N 0.488 123.436 122.820 0.213 0.000 2.572 117 A HA 0.762 5.050 4.320 -0.053 0.000 0.295 117 A C 0.055 177.724 177.584 0.142 0.000 1.072 117 A CA -0.058 52.114 52.037 0.225 0.000 0.691 117 A CB 1.025 20.217 19.000 0.320 0.000 1.291 117 A HN 1.921 nan 8.150 nan 0.000 0.404 118 G N -0.057 108.802 108.800 0.099 0.000 2.415 118 G HA2 0.519 4.447 3.960 -0.053 0.000 0.269 118 G HA3 0.519 4.447 3.960 -0.053 0.000 0.269 118 G C 0.391 175.340 174.900 0.081 0.000 1.209 118 G CA 0.219 45.347 45.100 0.045 0.000 0.835 118 G HN 1.331 nan 8.290 nan 0.000 0.534 119 G N 0.795 109.653 108.800 0.096 0.000 2.351 119 G HA2 0.387 4.315 3.960 -0.053 0.000 0.287 119 G HA3 0.387 4.315 3.960 -0.053 0.000 0.287 119 G C 0.836 175.738 174.900 0.003 0.000 1.159 119 G CA -0.519 44.674 45.100 0.154 0.000 0.929 119 G HN 0.535 nan 8.290 nan 0.000 0.435 120 L N 2.324 123.510 121.223 -0.063 0.000 2.298 120 L HA 0.116 4.424 4.340 -0.053 0.000 0.209 120 L C 1.411 178.144 176.870 -0.228 0.000 1.084 120 L CA -0.148 54.618 54.840 -0.124 0.000 0.816 120 L CB -0.133 41.864 42.059 -0.102 0.000 0.967 120 L HN 0.415 nan 8.230 nan 0.000 0.460 121 N N 1.978 120.403 118.700 -0.457 0.000 2.438 121 N HA 0.009 4.717 4.740 -0.053 0.000 0.267 121 N C -1.705 173.534 175.510 -0.452 0.000 1.222 121 N CA -1.294 51.371 53.050 -0.640 0.000 0.930 121 N CB 1.303 38.961 38.487 -1.381 0.000 1.083 121 N HN -0.028 nan 8.380 nan 0.000 0.476 122 P HA -0.047 nan 4.420 nan 0.000 0.230 122 P C 0.243 177.500 177.300 -0.073 0.000 1.158 122 P CA 0.800 63.824 63.100 -0.126 0.000 0.769 122 P CB 0.400 32.044 31.700 -0.093 0.000 0.807 123 N N -0.795 117.846 118.700 -0.098 0.000 2.515 123 N HA 0.006 4.715 4.740 -0.053 0.000 0.185 123 N C 0.368 176.013 175.510 0.226 0.000 1.109 123 N CA 0.515 53.585 53.050 0.035 0.000 0.903 123 N CB -0.130 38.377 38.487 0.033 0.000 0.969 123 N HN 0.129 nan 8.380 nan 0.000 0.450 124 F N 1.711 121.650 119.950 -0.019 0.000 2.370 124 F HA 0.334 4.829 4.527 -0.053 0.000 0.324 124 F C 1.064 176.853 175.800 -0.018 0.000 1.116 124 F CA -0.787 57.201 58.000 -0.021 0.000 1.123 124 F CB 0.586 39.574 39.000 -0.020 0.000 1.238 124 F HN -0.217 nan 8.300 nan 0.000 0.536 125 E N 0.300 120.596 120.200 0.161 0.000 2.336 125 E HA 0.346 4.665 4.350 -0.053 0.000 0.267 125 E C -1.014 175.612 176.600 0.043 0.000 0.906 125 E CA -0.981 55.466 56.400 0.077 0.000 0.781 125 E CB 2.596 32.322 29.700 0.045 0.000 1.261 125 E HN 0.153 nan 8.360 nan 0.000 0.436 126 V N 1.329 121.262 119.914 0.031 0.000 2.617 126 V HA 0.203 4.292 4.120 -0.053 0.000 0.304 126 V C 1.474 177.571 176.094 0.006 0.000 1.040 126 V CA 1.921 64.231 62.300 0.016 0.000 1.149 126 V CB 0.139 31.967 31.823 0.009 0.000 0.914 126 V HN 1.026 nan 8.190 nan 0.000 0.487 127 G N 3.573 112.373 108.800 0.000 0.000 2.194 127 G HA2 -0.187 3.741 3.960 -0.053 0.000 0.236 127 G HA3 -0.187 3.741 3.960 -0.053 0.000 0.236 127 G C -0.042 174.837 174.900 -0.035 0.000 0.987 127 G CA 0.015 45.114 45.100 -0.003 0.000 0.635 127 G HN 0.680 nan 8.290 nan 0.000 0.520 128 D N 0.388 120.739 120.400 -0.082 0.000 2.423 128 D HA 0.416 5.024 4.640 -0.053 0.000 0.238 128 D C 0.974 177.129 176.300 -0.242 0.000 1.142 128 D CA 0.301 54.185 54.000 -0.193 0.000 0.884 128 D CB 0.723 41.333 40.800 -0.317 0.000 1.199 128 D HN 0.357 nan 8.370 nan 0.000 0.438 129 I N 1.996 122.344 120.570 -0.370 0.000 2.336 129 I HA 0.215 4.354 4.170 -0.053 0.000 0.292 129 I C 0.273 176.095 176.117 -0.491 0.000 0.991 129 I CA -0.387 60.655 61.300 -0.430 0.000 1.227 129 I CB 1.144 38.758 38.000 -0.642 0.000 1.366 129 I HN 0.096 nan 8.210 nan 0.000 0.466 130 M N 7.680 127.084 119.600 -0.327 0.000 2.072 130 M HA 0.431 4.879 4.480 -0.053 0.000 0.331 130 M C -0.988 175.231 176.300 -0.136 0.000 1.004 130 M CA -0.738 54.381 55.300 -0.302 0.000 0.952 130 M CB 0.892 33.328 32.600 -0.273 0.000 1.511 130 M HN 0.476 nan 8.290 nan 0.000 0.422 131 L N 5.688 126.817 121.223 -0.157 0.000 2.490 131 L HA 0.145 4.453 4.340 -0.053 0.000 0.274 131 L C -0.153 176.626 176.870 -0.152 0.000 1.201 131 L CA 0.174 54.944 54.840 -0.116 0.000 0.869 131 L CB 0.217 42.228 42.059 -0.081 0.000 1.123 131 L HN 0.680 nan 8.230 nan 0.000 0.484 132 I N 4.159 124.557 120.570 -0.286 0.000 2.322 132 I HA 0.084 4.222 4.170 -0.053 0.000 0.292 132 I C 1.322 177.144 176.117 -0.491 0.000 1.060 132 I CA 0.114 61.157 61.300 -0.429 0.000 1.309 132 I CB 0.879 38.482 38.000 -0.662 0.000 1.415 132 I HN 0.663 nan 8.210 nan 0.000 0.492 133 R N 3.448 123.780 120.500 -0.280 0.000 2.173 133 R HA 0.069 4.377 4.340 -0.053 0.000 0.208 133 R C -0.062 176.138 176.300 -0.165 0.000 1.035 133 R CA 0.820 56.840 56.100 -0.134 0.000 1.004 133 R CB 0.409 30.704 30.300 -0.008 0.000 0.917 133 R HN 0.691 nan 8.270 nan 0.000 0.462 134 D N -1.244 118.974 120.400 -0.303 0.000 2.671 134 D HA 0.137 4.745 4.640 -0.053 0.000 0.273 134 D C -1.649 174.609 176.300 -0.070 0.000 1.264 134 D CA -0.511 53.417 54.000 -0.120 0.000 0.788 134 D CB 1.223 42.018 40.800 -0.008 0.000 1.324 134 D HN 0.313 nan 8.370 nan 0.000 0.424 135 H N -0.776 118.374 119.070 0.134 0.000 2.946 135 H HA 0.719 5.244 4.556 -0.052 0.000 0.365 135 H C -0.912 174.475 175.328 0.098 0.000 1.197 135 H CA -1.011 55.123 56.048 0.143 0.000 1.131 135 H CB 1.487 31.398 29.762 0.249 0.000 1.849 135 H HN 0.249 nan 8.280 nan 0.000 0.555 136 I N 2.079 122.829 120.570 0.301 0.000 2.418 136 I HA 0.087 4.225 4.170 -0.053 0.000 0.287 136 I C -0.391 175.699 176.117 -0.045 0.000 1.008 136 I CA -0.700 60.675 61.300 0.124 0.000 1.104 136 I CB 1.650 39.667 38.000 0.030 0.000 1.264 136 I HN 0.502 nan 8.210 nan 0.000 0.438 137 N N 7.034 125.635 118.700 -0.166 0.000 2.767 137 N HA 0.299 5.007 4.740 -0.053 0.000 0.238 137 N C 0.661 175.827 175.510 -0.574 0.000 1.083 137 N CA -0.115 52.750 53.050 -0.309 0.000 0.964 137 N CB 0.601 38.961 38.487 -0.213 0.000 1.252 137 N HN 0.616 nan 8.380 nan 0.000 0.512 138 L N 2.951 123.904 121.223 -0.449 0.000 2.046 138 L HA -0.019 4.290 4.340 -0.053 0.000 0.208 138 L C -0.626 176.143 176.870 -0.167 0.000 1.077 138 L CA 1.155 55.740 54.840 -0.424 0.000 0.747 138 L CB -1.187 40.773 42.059 -0.165 0.000 0.896 138 L HN 0.380 nan 8.230 nan 0.000 0.432 139 P HA -0.130 nan 4.420 nan 0.000 0.218 139 P C 1.571 178.943 177.300 0.121 0.000 1.148 139 P CA 1.617 64.785 63.100 0.112 0.000 0.822 139 P CB -0.178 31.690 31.700 0.281 0.000 0.784 140 G N -1.276 107.541 108.800 0.028 0.000 2.448 140 G HA2 -0.245 3.683 3.960 -0.053 0.000 0.219 140 G HA3 -0.245 3.683 3.960 -0.053 0.000 0.219 140 G C 1.115 176.157 174.900 0.238 0.000 1.127 140 G CA 0.254 45.408 45.100 0.091 0.000 0.766 140 G HN 0.117 nan 8.290 nan 0.000 0.552 141 F N 1.872 121.870 119.950 0.079 0.000 2.216 141 F HA -0.002 4.494 4.527 -0.052 0.000 0.300 141 F C 2.733 178.572 175.800 0.066 0.000 1.085 141 F CA 0.825 58.866 58.000 0.068 0.000 1.326 141 F CB -0.628 38.407 39.000 0.059 0.000 1.027 141 F HN 0.089 nan 8.300 nan 0.000 0.497 142 S N -1.243 114.613 115.700 0.260 0.000 2.558 142 S HA 0.303 4.741 4.470 -0.053 0.000 0.217 142 S C 1.843 176.527 174.600 0.140 0.000 0.975 142 S CA 0.669 58.969 58.200 0.167 0.000 0.912 142 S CB -0.020 63.262 63.200 0.136 0.000 0.776 142 S HN 0.577 nan 8.310 nan 0.000 0.526 143 G N 1.581 110.477 108.800 0.159 0.000 2.179 143 G HA2 -0.226 3.703 3.960 -0.053 0.000 0.220 143 G HA3 -0.226 3.703 3.960 -0.053 0.000 0.220 143 G C -0.080 174.912 174.900 0.153 0.000 0.990 143 G CA -0.108 45.076 45.100 0.139 0.000 0.646 143 G HN 0.434 nan 8.290 nan 0.000 0.517 144 E N 1.302 121.612 120.200 0.183 0.000 1.858 144 E HA 0.471 4.789 4.350 -0.053 0.000 0.267 144 E C -0.019 176.826 176.600 0.408 0.000 1.215 144 E CA -0.255 56.296 56.400 0.253 0.000 0.952 144 E CB -0.058 29.779 29.700 0.229 0.000 1.058 144 E HN 0.328 nan 8.360 nan 0.000 0.407 145 N N 4.580 123.490 118.700 0.350 0.000 2.369 145 N HA 0.217 4.925 4.740 -0.053 0.000 0.287 145 N C -2.373 173.272 175.510 0.225 0.000 1.067 145 N CA -1.781 51.396 53.050 0.212 0.000 0.888 145 N CB 1.956 40.511 38.487 0.113 0.000 1.616 145 N HN 0.112 nan 8.380 nan 0.000 0.482 146 P HA -0.018 nan 4.420 nan 0.000 0.225 146 P C 1.040 178.394 177.300 0.091 0.000 1.148 146 P CA 0.831 64.037 63.100 0.177 0.000 0.779 146 P CB 0.574 32.309 31.700 0.058 0.000 0.780 147 L N -1.426 119.795 121.223 -0.003 0.000 2.592 147 L HA 0.179 4.488 4.340 -0.053 0.000 0.227 147 L C 1.620 178.469 176.870 -0.036 0.000 1.127 147 L CA -0.389 54.396 54.840 -0.092 0.000 0.884 147 L CB -0.414 41.517 42.059 -0.212 0.000 1.065 147 L HN -0.116 nan 8.230 nan 0.000 0.457 148 R N 1.316 121.837 120.500 0.035 0.000 2.570 148 R HA 0.357 4.666 4.340 -0.053 0.000 0.277 148 R C 0.343 176.650 176.300 0.011 0.000 1.039 148 R CA 1.043 57.165 56.100 0.037 0.000 1.065 148 R CB 0.280 30.628 30.300 0.081 0.000 0.964 148 R HN 0.229 nan 8.270 nan 0.000 0.428 149 G N 3.758 112.552 108.800 -0.010 0.000 2.434 149 G HA2 -0.152 3.776 3.960 -0.053 0.000 0.671 149 G HA3 -0.152 3.776 3.960 -0.053 0.000 0.671 149 G C -2.634 172.244 174.900 -0.036 0.000 1.280 149 G CA -1.081 44.002 45.100 -0.028 0.000 0.975 149 G HN 0.565 nan 8.290 nan 0.000 0.510 150 P HA 0.221 nan 4.420 nan 0.000 0.262 150 P C 0.053 177.343 177.300 -0.018 0.000 1.182 150 P CA 0.076 63.159 63.100 -0.028 0.000 0.761 150 P CB 0.344 32.033 31.700 -0.018 0.000 0.795 151 N N 2.426 121.105 118.700 -0.035 0.000 2.520 151 N HA 0.051 4.760 4.740 -0.053 0.000 0.273 151 N C -0.276 175.261 175.510 0.046 0.000 1.155 151 N CA -0.161 52.885 53.050 -0.006 0.000 0.967 151 N CB 0.411 38.875 38.487 -0.040 0.000 1.092 151 N HN 0.180 nan 8.380 nan 0.000 0.457 152 E N 2.217 122.498 120.200 0.135 0.000 1.963 152 E HA 0.085 4.404 4.350 -0.053 0.000 0.274 152 E C 0.163 176.808 176.600 0.073 0.000 1.061 152 E CA 0.084 56.557 56.400 0.120 0.000 0.847 152 E CB 0.089 29.961 29.700 0.286 0.000 1.083 152 E HN 0.581 nan 8.360 nan 0.000 0.402 153 E N 3.111 123.285 120.200 -0.043 0.000 2.265 153 E HA -0.187 4.131 4.350 -0.053 0.000 0.196 153 E C 1.147 177.651 176.600 -0.160 0.000 0.996 153 E CA 0.665 57.019 56.400 -0.076 0.000 0.832 153 E CB 0.150 29.797 29.700 -0.087 0.000 0.756 153 E HN 0.436 nan 8.360 nan 0.000 0.491 154 R N -0.550 119.758 120.500 -0.320 0.000 2.237 154 R HA -0.068 4.240 4.340 -0.053 0.000 0.219 154 R C 1.435 177.509 176.300 -0.378 0.000 1.080 154 R CA 0.754 56.573 56.100 -0.468 0.000 0.995 154 R CB 0.043 29.773 30.300 -0.951 0.000 0.875 154 R HN 0.128 nan 8.270 nan 0.000 0.462 155 F N -1.088 118.798 119.950 -0.107 0.000 2.343 155 F HA 0.324 4.817 4.527 -0.056 0.000 0.286 155 F C 1.433 177.032 175.800 -0.336 0.000 1.057 155 F CA 0.744 58.671 58.000 -0.123 0.000 1.365 155 F CB 0.123 39.105 39.000 -0.029 0.000 1.114 155 F HN 0.016 nan 8.300 nan 0.000 0.545 156 G N -0.811 107.824 108.800 -0.274 0.000 2.428 156 G HA2 0.447 4.376 3.960 -0.053 0.000 0.304 156 G HA3 0.447 4.376 3.960 -0.053 0.000 0.304 156 G C -1.559 173.200 174.900 -0.236 0.000 1.303 156 G CA -0.215 44.541 45.100 -0.574 0.000 0.825 156 G HN 0.156 nan 8.290 nan 0.000 0.484 157 V N -1.283 118.558 119.914 -0.122 0.000 3.170 157 V HA 0.698 4.786 4.120 -0.053 0.000 0.309 157 V C 1.812 177.980 176.094 0.124 0.000 1.071 157 V CA 0.276 62.600 62.300 0.040 0.000 1.063 157 V CB 1.443 33.294 31.823 0.047 0.000 1.123 157 V HN 1.006 nan 8.190 nan 0.000 0.464 158 R N 1.547 122.022 120.500 -0.041 0.000 2.081 158 R HA 0.073 4.382 4.340 -0.053 0.000 0.235 158 R C 0.350 176.388 176.300 -0.438 0.000 1.131 158 R CA 1.754 57.658 56.100 -0.327 0.000 0.960 158 R CB -0.395 29.548 30.300 -0.596 0.000 0.856 158 R HN 0.715 nan 8.270 nan 0.000 0.436 159 F N 2.522 122.524 119.950 0.088 0.000 2.449 159 F HA 0.423 4.919 4.527 -0.051 0.000 0.344 159 F C -2.011 173.838 175.800 0.082 0.000 1.180 159 F CA -2.781 55.262 58.000 0.071 0.000 1.209 159 F CB 1.026 40.056 39.000 0.050 0.000 1.440 159 F HN 0.008 nan 8.300 nan 0.000 0.526 160 P HA 0.342 nan 4.420 nan 0.000 0.275 160 P C -0.425 176.962 177.300 0.144 0.000 1.227 160 P CA -0.214 62.995 63.100 0.182 0.000 0.781 160 P CB 1.475 33.307 31.700 0.220 0.000 0.906 161 A N 3.431 126.313 122.820 0.103 0.000 2.340 161 A HA 0.428 4.717 4.320 -0.053 0.000 0.268 161 A C 0.923 178.538 177.584 0.051 0.000 1.100 161 A CA -0.295 51.787 52.037 0.074 0.000 0.803 161 A CB 0.088 19.120 19.000 0.053 0.000 1.043 161 A HN 0.510 nan 8.150 nan 0.000 0.488 162 M N 1.847 121.472 119.600 0.042 0.000 2.306 162 M HA 0.031 4.479 4.480 -0.053 0.000 0.292 162 M C 1.703 177.987 176.300 -0.026 0.000 1.018 162 M CA 0.766 56.067 55.300 0.003 0.000 1.007 162 M CB -0.586 32.029 32.600 0.025 0.000 1.510 162 M HN 0.911 nan 8.290 nan 0.000 0.537 163 S N 0.742 116.444 115.700 0.004 0.000 2.481 163 S HA -0.080 4.358 4.470 -0.053 0.000 0.231 163 S C 0.836 175.445 174.600 0.015 0.000 0.996 163 S CA 1.142 59.347 58.200 0.010 0.000 0.942 163 S CB -0.468 62.746 63.200 0.023 0.000 0.768 163 S HN 0.503 nan 8.310 nan 0.000 0.520 164 D N 0.438 120.841 120.400 0.005 0.000 2.670 164 D HA 0.508 5.116 4.640 -0.053 0.000 0.255 164 D C 1.156 177.444 176.300 -0.020 0.000 1.286 164 D CA 0.112 54.120 54.000 0.013 0.000 0.830 164 D CB 0.140 40.950 40.800 0.017 0.000 1.065 164 D HN 0.303 nan 8.370 nan 0.000 0.486 165 A N -0.107 122.665 122.820 -0.079 0.000 1.933 165 A HA -0.079 4.210 4.320 -0.053 0.000 0.218 165 A C 0.281 177.645 177.584 -0.366 0.000 1.175 165 A CA 0.686 52.564 52.037 -0.265 0.000 0.628 165 A CB -0.647 18.089 19.000 -0.441 0.000 0.814 165 A HN 0.323 nan 8.150 nan 0.000 0.444 166 Y N 0.651 120.951 120.300 0.000 0.000 2.434 166 Y HA 0.375 4.893 4.550 -0.053 0.000 0.341 166 Y C -0.038 175.899 175.900 0.061 0.000 0.965 166 Y CA -1.493 56.621 58.100 0.024 0.000 1.205 166 Y CB 0.239 38.698 38.460 -0.001 0.000 1.121 166 Y HN 0.262 nan 8.280 nan 0.000 0.507 167 D N 2.354 122.856 120.400 0.169 0.000 2.520 167 D HA -0.039 4.570 4.640 -0.053 0.000 0.243 167 D C 1.213 177.612 176.300 0.164 0.000 1.160 167 D CA 0.543 54.624 54.000 0.135 0.000 0.877 167 D CB 0.838 41.709 40.800 0.118 0.000 1.150 167 D HN 0.545 nan 8.370 nan 0.000 0.494 168 R N 2.344 122.917 120.500 0.122 0.000 2.081 168 R HA -0.118 4.191 4.340 -0.053 0.000 0.235 168 R C 1.196 177.565 176.300 0.114 0.000 1.131 168 R CA 1.370 57.541 56.100 0.119 0.000 0.960 168 R CB 0.059 30.412 30.300 0.087 0.000 0.856 168 R HN 0.575 nan 8.270 nan 0.000 0.436 169 D N 0.156 120.607 120.400 0.085 0.000 2.117 169 D HA -0.169 4.440 4.640 -0.053 0.000 0.197 169 D C 1.853 178.189 176.300 0.060 0.000 0.987 169 D CA 1.344 55.382 54.000 0.064 0.000 0.829 169 D CB -0.069 40.754 40.800 0.039 0.000 0.961 169 D HN 0.233 nan 8.370 nan 0.000 0.460 170 M N -0.032 119.608 119.600 0.065 0.000 2.229 170 M HA -0.083 4.366 4.480 -0.053 0.000 0.264 170 M C 2.178 178.522 176.300 0.073 0.000 1.063 170 M CA 1.077 56.377 55.300 0.000 0.000 1.114 170 M CB -0.072 32.519 32.600 -0.016 0.000 1.387 170 M HN -0.066 nan 8.290 nan 0.000 0.420 171 R N -0.018 120.618 120.500 0.228 0.000 2.075 171 R HA -0.118 4.191 4.340 -0.053 0.000 0.232 171 R C 2.201 178.652 176.300 0.253 0.000 1.126 171 R CA 1.240 57.511 56.100 0.285 0.000 0.963 171 R CB -0.253 30.216 30.300 0.281 0.000 0.858 171 R HN 0.511 nan 8.270 nan 0.000 0.435 172 Q N 0.523 120.445 119.800 0.204 0.000 2.084 172 Q HA -0.167 4.141 4.340 -0.053 0.000 0.202 172 Q C 1.911 178.010 176.000 0.165 0.000 0.978 172 Q CA 1.481 57.400 55.803 0.192 0.000 0.844 172 Q CB -0.001 28.809 28.738 0.120 0.000 0.898 172 Q HN 0.270 nan 8.270 nan 0.000 0.426 173 K N 0.167 120.621 120.400 0.091 0.000 2.148 173 K HA -0.060 4.228 4.320 -0.053 0.000 0.204 173 K C 2.058 178.695 176.600 0.062 0.000 1.050 173 K CA 0.898 57.214 56.287 0.049 0.000 0.942 173 K CB -0.073 32.416 32.500 -0.018 0.000 0.724 173 K HN 0.131 nan 8.250 nan 0.000 0.446 174 A N 1.275 124.120 122.820 0.041 0.000 1.902 174 A HA -0.192 4.096 4.320 -0.053 0.000 0.217 174 A C 1.814 179.552 177.584 0.257 0.000 1.181 174 A CA 1.320 53.434 52.037 0.128 0.000 0.623 174 A CB -0.642 18.452 19.000 0.158 0.000 0.818 174 A HN 0.262 nan 8.150 nan 0.000 0.443 175 H N -0.013 119.195 119.070 0.229 0.000 2.353 175 H HA -0.075 4.450 4.556 -0.052 0.000 0.300 175 H C 2.600 178.053 175.328 0.207 0.000 1.090 175 H CA 1.707 57.867 56.048 0.187 0.000 1.327 175 H CB -0.311 29.517 29.762 0.111 0.000 1.383 175 H HN 0.482 nan 8.280 nan 0.000 0.508 176 S N -0.081 115.782 115.700 0.272 0.000 2.348 176 S HA -0.139 4.299 4.470 -0.053 0.000 0.221 176 S C 2.309 177.022 174.600 0.188 0.000 1.033 176 S CA 1.754 60.067 58.200 0.187 0.000 1.010 176 S CB -0.376 62.899 63.200 0.125 0.000 0.891 176 S HN 0.480 nan 8.310 nan 0.000 0.442 177 T N 1.432 116.116 114.554 0.216 0.000 2.684 177 T HA -0.172 4.146 4.350 -0.053 0.000 0.267 177 T C 1.338 176.198 174.700 0.267 0.000 1.036 177 T CA 1.223 63.463 62.100 0.233 0.000 1.148 177 T CB -0.392 68.640 68.868 0.274 0.000 0.863 177 T HN 0.574 nan 8.240 nan 0.000 0.436 178 W N 2.423 123.800 121.300 0.128 0.000 2.335 178 W HA -0.166 4.462 4.660 -0.053 0.000 0.311 178 W C 1.864 178.351 176.519 -0.052 0.000 1.213 178 W CA 1.211 58.506 57.345 -0.083 0.000 1.274 178 W CB -0.160 29.186 29.460 -0.192 0.000 1.148 178 W HN 0.169 nan 8.180 nan 0.000 0.498 179 K N 0.459 120.954 120.400 0.159 0.000 2.063 179 K HA -0.219 4.069 4.320 -0.053 0.000 0.208 179 K C 1.851 178.427 176.600 -0.041 0.000 1.048 179 K CA 1.816 58.137 56.287 0.057 0.000 0.928 179 K CB -0.730 31.839 32.500 0.115 0.000 0.713 179 K HN 0.451 nan 8.250 nan 0.000 0.442 180 Q N -0.054 119.736 119.800 -0.017 0.000 2.230 180 Q HA 0.073 4.382 4.340 -0.053 0.000 0.202 180 Q C 1.977 177.919 176.000 -0.096 0.000 0.963 180 Q CA 0.737 56.518 55.803 -0.036 0.000 0.866 180 Q CB -0.058 28.681 28.738 0.002 0.000 0.931 180 Q HN 0.274 nan 8.270 nan 0.000 0.452 181 M N -0.430 119.066 119.600 -0.174 0.000 2.557 181 M HA 0.019 4.468 4.480 -0.053 0.000 0.259 181 M C 0.965 177.075 176.300 -0.317 0.000 1.086 181 M CA 0.823 55.962 55.300 -0.268 0.000 1.096 181 M CB -0.019 32.316 32.600 -0.443 0.000 1.424 181 M HN 0.422 nan 8.290 nan 0.000 0.488 182 G N 1.720 110.344 108.800 -0.294 0.000 2.321 182 G HA2 -0.226 3.702 3.960 -0.053 0.000 0.287 182 G HA3 -0.226 3.702 3.960 -0.053 0.000 0.287 182 G C -0.174 174.554 174.900 -0.287 0.000 1.018 182 G CA 0.059 45.017 45.100 -0.237 0.000 0.855 182 G HN 0.475 nan 8.290 nan 0.000 0.507 183 E N -0.443 119.461 120.200 -0.493 0.000 2.398 183 E HA 0.115 4.434 4.350 -0.053 0.000 0.263 183 E C 1.339 177.833 176.600 -0.178 0.000 1.046 183 E CA -0.285 55.866 56.400 -0.414 0.000 0.908 183 E CB 0.513 29.772 29.700 -0.735 0.000 0.963 183 E HN 0.416 nan 8.360 nan 0.000 0.431 184 Q N 1.242 120.994 119.800 -0.080 0.000 2.083 184 Q HA -0.080 4.228 4.340 -0.053 0.000 0.198 184 Q C 0.807 176.841 176.000 0.056 0.000 0.969 184 Q CA 0.820 56.615 55.803 -0.012 0.000 0.838 184 Q CB -0.092 28.638 28.738 -0.013 0.000 0.900 184 Q HN 0.209 nan 8.270 nan 0.000 0.436 185 R N 3.141 123.699 120.500 0.096 0.000 2.389 185 R HA 0.003 4.311 4.340 -0.053 0.000 0.295 185 R C -0.073 176.401 176.300 0.290 0.000 1.075 185 R CA 0.006 56.193 56.100 0.145 0.000 1.005 185 R CB 0.359 30.735 30.300 0.125 0.000 0.987 185 R HN 0.153 nan 8.270 nan 0.000 0.452 186 E N 3.768 124.070 120.200 0.170 0.000 2.392 186 E HA 0.030 4.349 4.350 -0.053 0.000 0.259 186 E C -0.728 175.766 176.600 -0.177 0.000 1.108 186 E CA -0.665 55.821 56.400 0.143 0.000 0.916 186 E CB 0.644 30.381 29.700 0.061 0.000 0.989 186 E HN 0.372 nan 8.360 nan 0.000 0.432 187 L N 2.575 123.463 121.223 -0.558 0.000 2.360 187 L HA 0.083 4.391 4.340 -0.053 0.000 0.276 187 L C -0.214 176.403 176.870 -0.422 0.000 1.121 187 L CA 0.091 54.325 54.840 -1.010 0.000 0.845 187 L CB 0.800 42.081 42.059 -1.295 0.000 1.143 187 L HN 0.466 nan 8.230 nan 0.000 0.452 188 Q N 3.985 123.503 119.800 -0.469 0.000 2.256 188 Q HA 0.437 4.746 4.340 -0.053 0.000 0.232 188 Q C -0.725 175.166 176.000 -0.183 0.000 0.965 188 Q CA -0.206 55.409 55.803 -0.314 0.000 0.908 188 Q CB 1.320 29.639 28.738 -0.699 0.000 1.209 188 Q HN 0.701 nan 8.270 nan 0.000 0.489 189 E N -1.182 119.015 120.200 -0.004 0.000 2.335 189 E HA 0.613 4.931 4.350 -0.053 0.000 0.280 189 E C -1.144 175.535 176.600 0.131 0.000 0.918 189 E CA -0.362 56.071 56.400 0.054 0.000 0.765 189 E CB 1.489 31.281 29.700 0.154 0.000 1.218 189 E HN 0.717 nan 8.360 nan 0.000 0.425 190 G N 1.205 110.063 108.800 0.098 0.000 2.364 190 G HA2 0.229 4.157 3.960 -0.053 0.000 0.286 190 G HA3 0.229 4.157 3.960 -0.053 0.000 0.286 190 G C -1.260 173.676 174.900 0.060 0.000 1.241 190 G CA -0.547 44.624 45.100 0.118 0.000 0.887 190 G HN 0.353 nan 8.290 nan 0.000 0.484 191 T N 0.713 115.314 114.554 0.078 0.000 2.767 191 T HA 0.504 4.823 4.350 -0.053 0.000 0.284 191 T C -1.251 173.526 174.700 0.127 0.000 0.973 191 T CA 0.061 62.200 62.100 0.066 0.000 0.996 191 T CB 1.013 69.912 68.868 0.051 0.000 0.927 191 T HN 0.485 nan 8.240 nan 0.000 0.456 192 Y N 4.015 124.311 120.300 -0.006 0.000 2.328 192 Y HA 0.587 5.105 4.550 -0.053 0.000 0.337 192 Y C -0.414 175.511 175.900 0.043 0.000 1.008 192 Y CA -0.796 57.316 58.100 0.019 0.000 1.129 192 Y CB 0.889 39.342 38.460 -0.012 0.000 1.185 192 Y HN 0.415 nan 8.280 nan 0.000 0.476 193 V N 9.099 128.809 119.914 -0.339 0.000 2.394 193 V HA 0.379 4.467 4.120 -0.053 0.000 0.282 193 V C -0.568 175.211 176.094 -0.525 0.000 1.031 193 V CA -0.747 61.381 62.300 -0.287 0.000 0.881 193 V CB 1.126 32.855 31.823 -0.156 0.000 0.982 193 V HN 0.959 nan 8.190 nan 0.000 0.451 194 M N 7.705 127.134 119.600 -0.284 0.000 2.209 194 M HA 0.577 5.025 4.480 -0.053 0.000 0.355 194 M C -1.434 174.811 176.300 -0.093 0.000 1.171 194 M CA -0.554 54.644 55.300 -0.170 0.000 1.069 194 M CB 1.232 33.841 32.600 0.016 0.000 1.622 194 M HN 0.709 nan 8.290 nan 0.000 0.459 195 L N 3.159 124.359 121.223 -0.038 0.000 2.257 195 L HA 0.807 5.116 4.340 -0.053 0.000 0.257 195 L C 0.694 177.614 176.870 0.084 0.000 1.033 195 L CA -0.602 54.248 54.840 0.015 0.000 0.835 195 L CB 0.010 42.068 42.059 -0.002 0.000 1.398 195 L HN 0.677 nan 8.230 nan 0.000 0.429 196 G N -1.205 107.649 108.800 0.091 0.000 2.403 196 G HA2 0.403 4.331 3.960 -0.053 0.000 0.216 196 G HA3 0.403 4.331 3.960 -0.053 0.000 0.216 196 G C 0.756 175.739 174.900 0.138 0.000 1.154 196 G CA 0.646 45.824 45.100 0.130 0.000 0.784 196 G HN 1.378 nan 8.290 nan 0.000 0.538 197 G N 0.322 109.150 108.800 0.048 0.000 2.697 197 G HA2 -0.148 3.781 3.960 -0.053 0.000 0.240 197 G HA3 -0.148 3.781 3.960 -0.053 0.000 0.240 197 G C -0.972 173.897 174.900 -0.053 0.000 1.346 197 G CA 0.178 45.247 45.100 -0.052 0.000 0.887 197 G HN 0.389 nan 8.290 nan 0.000 0.569 198 P HA 0.111 nan 4.420 nan 0.000 0.261 198 P C 0.520 177.516 177.300 -0.507 0.000 1.268 198 P CA 0.295 63.126 63.100 -0.449 0.000 0.833 198 P CB -0.161 31.221 31.700 -0.530 0.000 1.231 199 N N 0.780 119.288 118.700 -0.321 0.000 2.453 199 N HA -0.009 4.699 4.740 -0.053 0.000 0.253 199 N C -0.372 174.952 175.510 -0.311 0.000 1.252 199 N CA -0.095 52.764 53.050 -0.319 0.000 0.917 199 N CB 0.475 38.881 38.487 -0.135 0.000 1.117 199 N HN -0.195 nan 8.380 nan 0.000 0.442 200 F N 0.239 120.152 119.950 -0.062 0.000 2.403 200 F HA 0.205 4.701 4.527 -0.051 0.000 0.320 200 F C 1.100 176.881 175.800 -0.030 0.000 1.176 200 F CA -0.464 57.509 58.000 -0.045 0.000 1.206 200 F CB 0.148 39.127 39.000 -0.035 0.000 1.235 200 F HN 0.410 nan 8.300 nan 0.000 0.565 201 E N -0.305 120.015 120.200 0.201 0.000 2.373 201 E HA 0.258 4.576 4.350 -0.053 0.000 0.263 201 E C 0.085 176.726 176.600 0.068 0.000 1.073 201 E CA -0.366 56.088 56.400 0.091 0.000 0.894 201 E CB 0.383 30.116 29.700 0.054 0.000 1.008 201 E HN 0.597 nan 8.360 nan 0.000 0.420 202 T N -1.780 112.805 114.554 0.050 0.000 2.788 202 T HA 0.084 4.402 4.350 -0.053 0.000 0.287 202 T C 1.302 176.004 174.700 0.004 0.000 1.007 202 T CA -0.744 61.384 62.100 0.047 0.000 1.005 202 T CB 0.614 69.523 68.868 0.068 0.000 1.012 202 T HN 0.131 nan 8.240 nan 0.000 0.530 203 V N 1.595 121.488 119.914 -0.035 0.000 2.332 203 V HA -0.151 3.937 4.120 -0.053 0.000 0.248 203 V C 3.108 179.143 176.094 -0.098 0.000 1.055 203 V CA 2.375 64.572 62.300 -0.172 0.000 1.038 203 V CB -1.676 29.823 31.823 -0.540 0.000 0.651 203 V HN 1.080 nan 8.190 nan 0.000 0.450 204 A N -0.495 122.333 122.820 0.013 0.000 1.933 204 A HA -0.247 4.042 4.320 -0.053 0.000 0.218 204 A C 2.160 179.757 177.584 0.020 0.000 1.175 204 A CA 1.913 53.978 52.037 0.047 0.000 0.628 204 A CB -0.451 18.612 19.000 0.105 0.000 0.814 204 A HN 0.638 nan 8.150 nan 0.000 0.444 205 E N -0.894 119.318 120.200 0.020 0.000 2.072 205 E HA -0.166 4.152 4.350 -0.053 0.000 0.191 205 E C 2.045 178.643 176.600 -0.004 0.000 0.985 205 E CA 1.244 57.653 56.400 0.015 0.000 0.801 205 E CB -0.367 29.346 29.700 0.023 0.000 0.750 205 E HN 0.670 nan 8.360 nan 0.000 0.452 206 C N 0.585 119.873 119.300 -0.021 0.000 2.413 206 C HA -0.107 4.322 4.460 -0.053 0.000 0.276 206 C C 2.563 177.526 174.990 -0.044 0.000 1.248 206 C CA 0.648 59.643 59.018 -0.039 0.000 1.742 206 C CB -0.843 26.861 27.740 -0.059 0.000 2.017 206 C HN 0.383 nan 8.230 nan 0.000 0.481 207 R N 0.869 121.340 120.500 -0.047 0.000 2.081 207 R HA -0.126 4.182 4.340 -0.053 0.000 0.235 207 R C 2.110 178.397 176.300 -0.021 0.000 1.131 207 R CA 1.698 57.773 56.100 -0.041 0.000 0.960 207 R CB -0.513 29.763 30.300 -0.038 0.000 0.856 207 R HN 0.652 nan 8.270 nan 0.000 0.436 208 L N -0.600 120.619 121.223 -0.006 0.000 2.141 208 L HA -0.042 4.267 4.340 -0.053 0.000 0.209 208 L C 1.840 178.713 176.870 0.004 0.000 1.094 208 L CA 1.608 56.452 54.840 0.006 0.000 0.763 208 L CB -0.605 41.466 42.059 0.020 0.000 0.908 208 L HN 0.033 nan 8.230 nan 0.000 0.437 209 L N -0.452 120.768 121.223 -0.006 0.000 2.046 209 L HA -0.131 4.178 4.340 -0.053 0.000 0.208 209 L C 2.920 179.776 176.870 -0.023 0.000 1.077 209 L CA 1.317 56.150 54.840 -0.012 0.000 0.747 209 L CB -0.539 41.505 42.059 -0.026 0.000 0.896 209 L HN 0.336 nan 8.230 nan 0.000 0.432 210 R N 0.831 121.309 120.500 -0.036 0.000 2.081 210 R HA -0.128 4.180 4.340 -0.053 0.000 0.235 210 R C 1.884 178.164 176.300 -0.034 0.000 1.131 210 R CA 1.492 57.561 56.100 -0.051 0.000 0.960 210 R CB -0.539 29.720 30.300 -0.068 0.000 0.856 210 R HN 0.291 nan 8.270 nan 0.000 0.436 211 N N 0.306 118.994 118.700 -0.020 0.000 2.453 211 N HA -0.065 4.643 4.740 -0.053 0.000 0.183 211 N C 1.194 176.708 175.510 0.007 0.000 1.041 211 N CA 0.761 53.806 53.050 -0.008 0.000 0.900 211 N CB 0.002 38.487 38.487 -0.002 0.000 0.961 211 N HN 0.309 nan 8.380 nan 0.000 0.443 212 L N -0.683 120.548 121.223 0.014 0.000 2.552 212 L HA 0.077 4.385 4.340 -0.053 0.000 0.227 212 L C 1.263 178.152 176.870 0.031 0.000 1.146 212 L CA 0.481 55.343 54.840 0.036 0.000 0.858 212 L CB -0.295 41.797 42.059 0.055 0.000 0.969 212 L HN 0.222 nan 8.230 nan 0.000 0.451 213 G N -0.336 108.469 108.800 0.008 0.000 2.159 213 G HA2 -0.217 3.712 3.960 -0.053 0.000 0.227 213 G HA3 -0.217 3.712 3.960 -0.053 0.000 0.227 213 G C 0.320 175.218 174.900 -0.003 0.000 0.986 213 G CA -0.067 45.035 45.100 0.004 0.000 0.651 213 G HN 0.470 nan 8.290 nan 0.000 0.523 214 A N -0.106 122.707 122.820 -0.012 0.000 2.340 214 A HA 0.654 4.942 4.320 -0.053 0.000 0.268 214 A C 0.926 178.480 177.584 -0.049 0.000 1.100 214 A CA 0.537 52.564 52.037 -0.018 0.000 0.803 214 A CB 0.510 19.491 19.000 -0.032 0.000 1.043 214 A HN 0.157 nan 8.150 nan 0.000 0.488 215 D N 0.032 120.419 120.400 -0.023 0.000 2.422 215 D HA 0.335 4.944 4.640 -0.053 0.000 0.218 215 D C 0.392 176.703 176.300 0.018 0.000 1.047 215 D CA 1.254 55.206 54.000 -0.081 0.000 0.885 215 D CB 0.655 41.475 40.800 0.034 0.000 1.035 215 D HN 0.663 nan 8.370 nan 0.000 0.502 216 A N 0.771 123.647 122.820 0.092 0.000 2.515 216 A HA 0.556 4.844 4.320 -0.053 0.000 0.298 216 A C -1.378 176.167 177.584 -0.065 0.000 1.059 216 A CA -0.575 51.535 52.037 0.123 0.000 0.698 216 A CB 2.453 21.629 19.000 0.292 0.000 1.289 216 A HN -0.062 nan 8.150 nan 0.000 0.404 217 V N 1.443 121.303 119.914 -0.089 0.000 2.604 217 V HA 0.941 5.030 4.120 -0.053 0.000 0.305 217 V C 0.224 176.205 176.094 -0.189 0.000 1.043 217 V CA 0.766 62.929 62.300 -0.229 0.000 0.888 217 V CB 1.632 33.392 31.823 -0.105 0.000 0.995 217 V HN 1.859 nan 8.190 nan 0.000 0.429 218 G N 4.496 113.076 108.800 -0.367 0.000 2.782 218 G HA2 0.496 4.425 3.960 -0.053 0.000 0.304 218 G HA3 0.496 4.425 3.960 -0.053 0.000 0.304 218 G C -0.687 174.260 174.900 0.078 0.000 1.315 218 G CA -0.473 44.626 45.100 -0.001 0.000 0.791 218 G HN 0.655 nan 8.290 nan 0.000 0.519 219 M N 0.898 120.666 119.600 0.280 0.000 2.511 219 M HA 0.316 4.765 4.480 -0.053 0.000 0.387 219 M C 0.367 176.907 176.300 0.400 0.000 1.112 219 M CA -0.191 55.294 55.300 0.309 0.000 0.921 219 M CB 1.098 33.901 32.600 0.338 0.000 1.501 219 M HN 0.596 nan 8.290 nan 0.000 0.538 220 S N -2.322 113.617 115.700 0.397 0.000 2.880 220 S HA 0.704 5.143 4.470 -0.053 0.000 0.308 220 S C 0.485 175.173 174.600 0.148 0.000 1.195 220 S CA 0.329 58.693 58.200 0.273 0.000 0.866 220 S CB 2.027 65.387 63.200 0.266 0.000 1.254 220 S HN 0.201 nan 8.310 nan 0.000 0.571 221 T N -0.136 114.408 114.554 -0.018 0.000 13.029 221 T HA -0.257 4.061 4.350 -0.053 0.000 0.417 221 T C 1.333 175.951 174.700 -0.137 0.000 1.457 221 T CA 1.506 63.532 62.100 -0.123 0.000 2.388 221 T CB -2.159 66.539 68.868 -0.283 0.000 2.799 221 T HN 0.978 nan 8.240 nan 0.000 0.661 222 V N 3.134 122.969 119.914 -0.131 0.000 2.282 222 V HA -0.181 3.908 4.120 -0.053 0.000 0.249 222 V C -0.276 175.612 176.094 -0.344 0.000 1.057 222 V CA 2.885 64.997 62.300 -0.313 0.000 1.032 222 V CB -1.544 30.024 31.823 -0.425 0.000 0.645 222 V HN 0.450 nan 8.190 nan 0.000 0.447 223 P HA -0.139 nan 4.420 nan 0.000 0.215 223 P C 1.530 178.675 177.300 -0.258 0.000 1.157 223 P CA 1.394 64.209 63.100 -0.475 0.000 0.868 223 P CB -0.027 31.242 31.700 -0.717 0.000 0.788 224 E N -0.697 119.386 120.200 -0.195 0.000 2.110 224 E HA -0.117 4.202 4.350 -0.053 0.000 0.193 224 E C 1.978 178.503 176.600 -0.124 0.000 0.988 224 E CA 0.921 57.235 56.400 -0.143 0.000 0.804 224 E CB -1.062 28.566 29.700 -0.120 0.000 0.745 224 E HN 0.028 nan 8.360 nan 0.000 0.458 225 V N 0.847 120.687 119.914 -0.122 0.000 2.358 225 V HA -0.240 3.848 4.120 -0.053 0.000 0.246 225 V C 2.144 178.187 176.094 -0.087 0.000 1.047 225 V CA 1.527 63.761 62.300 -0.110 0.000 1.035 225 V CB -0.407 31.370 31.823 -0.077 0.000 0.658 225 V HN 0.265 nan 8.190 nan 0.000 0.452 226 I N -0.280 120.245 120.570 -0.075 0.000 2.163 226 I HA -0.224 3.915 4.170 -0.053 0.000 0.243 226 I C 2.375 178.465 176.117 -0.045 0.000 1.085 226 I CA 1.377 62.653 61.300 -0.041 0.000 1.347 226 I CB -0.407 37.549 38.000 -0.073 0.000 1.044 226 I HN 0.140 nan 8.210 nan 0.000 0.408 227 V N 0.862 120.721 119.914 -0.091 0.000 2.427 227 V HA -0.256 3.833 4.120 -0.053 0.000 0.248 227 V C 2.669 178.719 176.094 -0.073 0.000 1.051 227 V CA 1.807 64.051 62.300 -0.094 0.000 1.048 227 V CB -0.900 30.832 31.823 -0.152 0.000 0.666 227 V HN 0.485 nan 8.190 nan 0.000 0.456 228 A N 0.079 122.849 122.820 -0.084 0.000 1.883 228 A HA -0.210 4.079 4.320 -0.053 0.000 0.217 228 A C 2.347 179.904 177.584 -0.046 0.000 1.186 228 A CA 1.589 53.584 52.037 -0.070 0.000 0.624 228 A CB -0.455 18.504 19.000 -0.069 0.000 0.822 228 A HN 0.391 nan 8.150 nan 0.000 0.444 229 R N -0.845 119.631 120.500 -0.041 0.000 2.092 229 R HA -0.114 4.195 4.340 -0.053 0.000 0.231 229 R C 2.125 178.438 176.300 0.022 0.000 1.119 229 R CA 1.456 57.541 56.100 -0.025 0.000 0.970 229 R CB -1.252 29.025 30.300 -0.039 0.000 0.864 229 R HN 0.862 nan 8.270 nan 0.000 0.440 230 H N 0.479 119.518 119.070 -0.053 0.000 2.387 230 H HA -0.130 4.394 4.556 -0.053 0.000 0.299 230 H C 1.361 176.678 175.328 -0.018 0.000 1.099 230 H CA 1.909 57.937 56.048 -0.034 0.000 1.315 230 H CB 0.257 29.988 29.762 -0.053 0.000 1.380 230 H HN 0.340 nan 8.280 nan 0.000 0.513 231 C N -0.839 118.416 119.300 -0.076 0.000 2.693 231 C HA 0.568 4.997 4.460 -0.053 0.000 0.286 231 C C 1.628 176.595 174.990 -0.038 0.000 1.277 231 C CA 0.296 59.268 59.018 -0.077 0.000 1.705 231 C CB -0.499 27.216 27.740 -0.041 0.000 1.879 231 C HN 0.740 nan 8.230 nan 0.000 0.607 232 G N 1.124 109.897 108.800 -0.045 0.000 2.132 232 G HA2 -0.188 3.740 3.960 -0.053 0.000 0.234 232 G HA3 -0.188 3.740 3.960 -0.053 0.000 0.234 232 G C -0.175 174.716 174.900 -0.016 0.000 0.989 232 G CA 0.175 45.258 45.100 -0.028 0.000 0.676 232 G HN 0.666 nan 8.290 nan 0.000 0.522 233 L N 0.331 121.543 121.223 -0.018 0.000 2.426 233 L HA 0.377 4.685 4.340 -0.053 0.000 0.271 233 L C 1.421 178.279 176.870 -0.020 0.000 1.169 233 L CA -0.690 54.143 54.840 -0.011 0.000 0.836 233 L CB 0.674 42.729 42.059 -0.007 0.000 1.112 233 L HN 0.301 nan 8.230 nan 0.000 0.465 234 R N 1.835 122.330 120.500 -0.008 0.000 2.543 234 R HA 0.470 4.779 4.340 -0.053 0.000 0.277 234 R C -1.298 175.002 176.300 0.001 0.000 1.074 234 R CA -0.357 55.741 56.100 -0.003 0.000 1.076 234 R CB 0.916 31.222 30.300 0.010 0.000 0.993 234 R HN 0.439 nan 8.270 nan 0.000 0.459 235 V N 5.405 125.319 119.914 -0.000 0.000 2.709 235 V HA 0.512 4.600 4.120 -0.053 0.000 0.308 235 V C -1.081 175.096 176.094 0.139 0.000 1.062 235 V CA -0.720 61.580 62.300 -0.001 0.000 0.901 235 V CB 1.639 33.361 31.823 -0.169 0.000 1.003 235 V HN 0.733 nan 8.190 nan 0.000 0.425 236 F N 2.614 122.578 119.950 0.023 0.000 2.591 236 F HA 0.918 5.414 4.527 -0.053 0.000 0.309 236 F C 0.007 175.844 175.800 0.061 0.000 1.098 236 F CA -0.100 57.951 58.000 0.086 0.000 0.937 236 F CB 2.231 41.247 39.000 0.027 0.000 1.250 236 F HN 0.706 nan 8.300 nan 0.000 0.447 237 G N 3.577 111.849 108.800 -0.880 0.000 2.692 237 G HA2 0.672 4.601 3.960 -0.053 0.000 0.291 237 G HA3 0.672 4.601 3.960 -0.053 0.000 0.291 237 G C -2.239 172.200 174.900 -0.770 0.000 1.423 237 G CA -0.644 44.017 45.100 -0.731 0.000 0.843 237 G HN 0.972 nan 8.290 nan 0.000 0.486 238 F N -1.226 118.447 119.950 -0.462 0.000 2.686 238 F HA 0.861 5.358 4.527 -0.051 0.000 0.311 238 F C -0.527 175.151 175.800 -0.204 0.000 1.128 238 F CA -1.627 56.178 58.000 -0.324 0.000 0.946 238 F CB 1.364 40.237 39.000 -0.213 0.000 1.336 238 F HN 0.421 nan 8.300 nan 0.000 0.457 239 S N 1.818 117.630 115.700 0.187 0.000 2.475 239 S HA 0.629 5.068 4.470 -0.053 0.000 0.298 239 S C -1.101 173.628 174.600 0.215 0.000 1.119 239 S CA -0.581 57.715 58.200 0.160 0.000 1.085 239 S CB 1.576 64.863 63.200 0.145 0.000 1.028 239 S HN 0.789 nan 8.310 nan 0.000 0.489 240 L N 4.614 125.963 121.223 0.209 0.000 2.281 240 L HA 0.430 4.738 4.340 -0.053 0.000 0.285 240 L C -0.782 176.141 176.870 0.087 0.000 1.074 240 L CA -0.191 54.725 54.840 0.128 0.000 0.817 240 L CB 0.079 42.229 42.059 0.152 0.000 1.168 240 L HN 0.476 nan 8.230 nan 0.000 0.434 241 I N 5.563 126.149 120.570 0.027 0.000 2.363 241 I HA 0.094 4.232 4.170 -0.053 0.000 0.292 241 I C 1.376 177.519 176.117 0.044 0.000 1.075 241 I CA 0.209 61.537 61.300 0.047 0.000 1.333 241 I CB 0.288 38.297 38.000 0.016 0.000 1.415 241 I HN 0.804 nan 8.210 nan 0.000 0.502 242 T N 2.085 116.671 114.554 0.054 0.000 3.044 242 T HA 0.130 4.449 4.350 -0.053 0.000 0.250 242 T C 0.519 175.218 174.700 -0.001 0.000 1.081 242 T CA -0.192 61.928 62.100 0.033 0.000 1.040 242 T CB -0.002 68.896 68.868 0.051 0.000 0.962 242 T HN 0.681 nan 8.240 nan 0.000 0.506 243 N N 0.027 118.722 118.700 -0.008 0.000 2.815 243 N HA 0.162 4.870 4.740 -0.053 0.000 0.253 243 N C -2.119 173.378 175.510 -0.022 0.000 1.202 243 N CA -0.800 52.225 53.050 -0.043 0.000 0.925 243 N CB 1.396 39.808 38.487 -0.124 0.000 1.622 243 N HN 0.056 nan 8.380 nan 0.000 0.497 244 K N 1.086 121.471 120.400 -0.025 0.000 2.248 244 K HA 0.312 4.600 4.320 -0.053 0.000 0.281 244 K C 0.600 177.165 176.600 -0.057 0.000 1.054 244 K CA -0.807 55.469 56.287 -0.018 0.000 0.903 244 K CB 1.431 33.926 32.500 -0.010 0.000 1.077 244 K HN 0.494 nan 8.250 nan 0.000 0.474 245 V N 1.470 121.348 119.914 -0.060 0.000 2.999 245 V HA 0.122 4.210 4.120 -0.053 0.000 0.307 245 V C 0.392 176.436 176.094 -0.083 0.000 1.084 245 V CA -0.613 61.637 62.300 -0.083 0.000 1.155 245 V CB 0.240 32.023 31.823 -0.067 0.000 0.975 245 V HN 0.474 nan 8.190 nan 0.000 0.490 246 I N 5.671 126.187 120.570 -0.090 0.000 2.452 246 I HA 0.192 4.331 4.170 -0.053 0.000 0.287 246 I C 0.772 176.814 176.117 -0.125 0.000 1.079 246 I CA 0.112 61.355 61.300 -0.095 0.000 1.387 246 I CB 0.898 38.848 38.000 -0.084 0.000 1.404 246 I HN 0.749 nan 8.210 nan 0.000 0.522 247 M N 4.227 123.746 119.600 -0.135 0.000 2.313 247 M HA 0.135 4.583 4.480 -0.053 0.000 0.273 247 M C -0.197 175.965 176.300 -0.231 0.000 1.049 247 M CA 0.149 55.352 55.300 -0.161 0.000 1.004 247 M CB -0.487 32.045 32.600 -0.114 0.000 1.461 247 M HN 0.643 nan 8.290 nan 0.000 0.514 248 D N -2.885 117.364 120.400 -0.250 0.000 2.583 248 D HA 0.259 4.867 4.640 -0.053 0.000 0.248 248 D C -0.099 176.021 176.300 -0.301 0.000 1.209 248 D CA -0.639 53.180 54.000 -0.301 0.000 0.848 248 D CB 0.531 41.259 40.800 -0.120 0.000 1.431 248 D HN -0.126 nan 8.370 nan 0.000 0.436 249 Y N -0.346 119.952 120.300 -0.003 0.000 2.517 249 Y HA 0.156 4.674 4.550 -0.053 0.000 0.281 249 Y C 1.621 177.520 175.900 -0.002 0.000 1.125 249 Y CA 0.413 58.513 58.100 -0.001 0.000 1.283 249 Y CB -0.031 38.429 38.460 -0.000 0.000 1.042 249 Y HN 0.482 nan 8.280 nan 0.000 0.547 250 E N -0.280 119.987 120.200 0.112 0.000 2.216 250 E HA -0.063 4.255 4.350 -0.053 0.000 0.192 250 E C 0.992 177.613 176.600 0.036 0.000 0.988 250 E CA 0.435 56.876 56.400 0.068 0.000 0.834 250 E CB 0.019 29.747 29.700 0.047 0.000 0.772 250 E HN 0.092 nan 8.360 nan 0.000 0.479 251 S N 0.704 116.412 115.700 0.013 0.000 2.560 251 S HA -0.057 4.382 4.470 -0.053 0.000 0.284 251 S C 0.724 175.329 174.600 0.008 0.000 1.327 251 S CA -0.089 58.110 58.200 -0.002 0.000 1.055 251 S CB 0.746 63.931 63.200 -0.026 0.000 0.868 251 S HN 0.135 nan 8.310 nan 0.000 0.506 252 Q N 2.861 122.664 119.800 0.004 0.000 2.319 252 Q HA 0.213 4.521 4.340 -0.053 0.000 0.202 252 Q C 1.073 177.073 176.000 -0.000 0.000 0.896 252 Q CA -0.030 55.777 55.803 0.008 0.000 0.942 252 Q CB 0.246 28.989 28.738 0.008 0.000 1.083 252 Q HN 0.802 nan 8.270 nan 0.000 0.510 253 G N 1.677 110.470 108.800 -0.011 0.000 2.594 253 G HA2 0.241 4.169 3.960 -0.053 0.000 0.243 253 G HA3 0.241 4.169 3.960 -0.053 0.000 0.243 253 G C -0.625 174.262 174.900 -0.022 0.000 1.229 253 G CA -0.183 44.904 45.100 -0.022 0.000 0.843 253 G HN 0.032 nan 8.290 nan 0.000 0.578 254 K N 0.260 120.642 120.400 -0.032 0.000 2.587 254 K HA 0.501 4.790 4.320 -0.053 0.000 0.256 254 K C -0.176 176.384 176.600 -0.066 0.000 0.974 254 K CA -0.718 55.553 56.287 -0.027 0.000 0.855 254 K CB 1.352 33.856 32.500 0.008 0.000 1.292 254 K HN 0.783 nan 8.250 nan 0.000 0.444 255 A N 3.360 126.096 122.820 -0.139 0.000 2.531 255 A HA 0.233 4.522 4.320 -0.053 0.000 0.236 255 A C -0.477 176.986 177.584 -0.202 0.000 1.062 255 A CA 0.361 52.183 52.037 -0.358 0.000 0.760 255 A CB -0.408 18.121 19.000 -0.785 0.000 0.995 255 A HN 0.903 nan 8.150 nan 0.000 0.501 256 N N -0.736 117.860 118.700 -0.173 0.000 2.405 256 N HA 0.303 5.012 4.740 -0.053 0.000 0.274 256 N C -0.019 175.621 175.510 0.218 0.000 1.170 256 N CA -0.684 52.449 53.050 0.138 0.000 0.848 256 N CB 0.750 39.290 38.487 0.089 0.000 1.629 256 N HN 0.476 nan 8.380 nan 0.000 0.481 257 H N 0.573 119.789 119.070 0.243 0.000 2.387 257 H HA -0.069 4.455 4.556 -0.053 0.000 0.299 257 H C 0.793 176.176 175.328 0.092 0.000 1.099 257 H CA 2.153 58.311 56.048 0.183 0.000 1.315 257 H CB 0.236 30.073 29.762 0.125 0.000 1.380 257 H HN 0.763 nan 8.280 nan 0.000 0.513 258 E N 0.274 120.502 120.200 0.046 0.000 2.049 258 E HA -0.217 4.101 4.350 -0.053 0.000 0.198 258 E C 2.352 178.924 176.600 -0.047 0.000 1.007 258 E CA 1.720 58.092 56.400 -0.047 0.000 0.809 258 E CB -0.271 29.428 29.700 -0.002 0.000 0.749 258 E HN 0.873 nan 8.360 nan 0.000 0.450 259 E N 0.429 120.620 120.200 -0.015 0.000 2.150 259 E HA -0.149 4.170 4.350 -0.053 0.000 0.193 259 E C 1.979 178.569 176.600 -0.017 0.000 0.985 259 E CA 1.374 57.761 56.400 -0.022 0.000 0.814 259 E CB -0.191 29.489 29.700 -0.033 0.000 0.752 259 E HN 0.108 nan 8.360 nan 0.000 0.466 260 V N 1.701 121.619 119.914 0.006 0.000 2.307 260 V HA -0.244 3.844 4.120 -0.053 0.000 0.245 260 V C 2.566 178.670 176.094 0.018 0.000 1.045 260 V CA 1.585 63.913 62.300 0.048 0.000 1.024 260 V CB -0.523 31.404 31.823 0.173 0.000 0.651 260 V HN 0.289 nan 8.190 nan 0.000 0.449 261 L N -0.081 121.096 121.223 -0.077 0.000 2.042 261 L HA -0.214 4.095 4.340 -0.053 0.000 0.210 261 L C 2.678 179.522 176.870 -0.044 0.000 1.076 261 L CA 1.934 56.710 54.840 -0.106 0.000 0.749 261 L CB -0.515 41.392 42.059 -0.253 0.000 0.893 261 L HN 0.389 nan 8.230 nan 0.000 0.432 262 E N 0.403 120.578 120.200 -0.041 0.000 2.077 262 E HA -0.201 4.118 4.350 -0.053 0.000 0.193 262 E C 2.076 178.676 176.600 -0.001 0.000 0.989 262 E CA 1.505 57.894 56.400 -0.019 0.000 0.800 262 E CB -0.102 29.586 29.700 -0.019 0.000 0.746 262 E HN 0.371 nan 8.360 nan 0.000 0.452 263 A N 0.263 123.086 122.820 0.005 0.000 1.902 263 A HA -0.033 4.255 4.320 -0.053 0.000 0.217 263 A C 2.484 180.087 177.584 0.033 0.000 1.181 263 A CA 1.774 53.822 52.037 0.018 0.000 0.623 263 A CB -1.392 17.620 19.000 0.020 0.000 0.818 263 A HN 0.420 nan 8.150 nan 0.000 0.443 264 G N -0.189 108.635 108.800 0.040 0.000 2.446 264 G HA2 -0.274 3.655 3.960 -0.053 0.000 0.217 264 G HA3 -0.274 3.655 3.960 -0.053 0.000 0.217 264 G C 1.684 176.613 174.900 0.047 0.000 1.168 264 G CA 1.208 46.342 45.100 0.057 0.000 0.771 264 G HN 0.578 nan 8.290 nan 0.000 0.551 265 K N -0.248 120.169 120.400 0.029 0.000 2.032 265 K HA -0.108 4.181 4.320 -0.053 0.000 0.209 265 K C 2.729 179.344 176.600 0.025 0.000 1.048 265 K CA 1.343 57.645 56.287 0.024 0.000 0.927 265 K CB -0.127 32.380 32.500 0.011 0.000 0.712 265 K HN 0.160 nan 8.250 nan 0.000 0.441 266 Q N -0.325 119.488 119.800 0.021 0.000 2.224 266 Q HA -0.057 4.251 4.340 -0.053 0.000 0.203 266 Q C 1.803 177.818 176.000 0.026 0.000 0.970 266 Q CA 1.390 57.204 55.803 0.019 0.000 0.865 266 Q CB -0.025 28.721 28.738 0.013 0.000 0.922 266 Q HN 0.334 nan 8.270 nan 0.000 0.445 267 A N -0.047 122.796 122.820 0.038 0.000 2.220 267 A HA 0.354 4.642 4.320 -0.053 0.000 0.211 267 A C 2.149 179.773 177.584 0.068 0.000 1.176 267 A CA 0.822 52.889 52.037 0.050 0.000 0.834 267 A CB -0.143 18.891 19.000 0.057 0.000 0.868 267 A HN 0.254 nan 8.150 nan 0.000 0.488 268 A N 0.000 122.859 122.820 0.065 0.000 1.892 268 A HA -0.290 3.999 4.320 -0.053 0.000 0.218 268 A C 2.123 179.753 177.584 0.077 0.000 1.188 268 A CA 2.274 54.357 52.037 0.076 0.000 0.631 268 A CB -0.519 18.517 19.000 0.060 0.000 0.822 268 A HN 0.510 nan 8.150 nan 0.000 0.447 269 Q N -0.039 119.793 119.800 0.054 0.000 2.050 269 Q HA -0.182 4.126 4.340 -0.053 0.000 0.202 269 Q C 2.086 178.120 176.000 0.057 0.000 0.980 269 Q CA 2.440 58.270 55.803 0.046 0.000 0.840 269 Q CB -0.310 28.442 28.738 0.022 0.000 0.898 269 Q HN 0.699 nan 8.270 nan 0.000 0.424 270 K N -0.805 119.625 120.400 0.051 0.000 2.026 270 K HA -0.155 4.133 4.320 -0.053 0.000 0.208 270 K C 1.807 178.487 176.600 0.134 0.000 1.048 270 K CA 1.198 57.515 56.287 0.050 0.000 0.929 270 K CB -0.150 32.367 32.500 0.028 0.000 0.713 270 K HN 0.182 nan 8.250 nan 0.000 0.439 271 L N 2.060 123.377 121.223 0.157 0.000 1.989 271 L HA -0.187 4.121 4.340 -0.053 0.000 0.211 271 L C 2.181 179.226 176.870 0.292 0.000 1.071 271 L CA 1.827 56.817 54.840 0.250 0.000 0.749 271 L CB -0.876 41.345 42.059 0.270 0.000 0.890 271 L HN 0.275 nan 8.230 nan 0.000 0.431 272 E N -1.149 119.170 120.200 0.199 0.000 2.058 272 E HA -0.294 4.025 4.350 -0.053 0.000 0.194 272 E C 2.172 178.862 176.600 0.149 0.000 0.997 272 E CA 1.287 57.781 56.400 0.157 0.000 0.801 272 E CB -0.161 29.599 29.700 0.101 0.000 0.746 272 E HN 0.527 nan 8.360 nan 0.000 0.450 273 Q N -0.126 119.757 119.800 0.138 0.000 2.084 273 Q HA -0.208 4.101 4.340 -0.053 0.000 0.202 273 Q C 2.035 178.153 176.000 0.198 0.000 0.978 273 Q CA 1.276 57.151 55.803 0.119 0.000 0.844 273 Q CB -0.113 28.668 28.738 0.071 0.000 0.898 273 Q HN 0.216 nan 8.270 nan 0.000 0.426 274 F N 0.289 120.277 119.950 0.064 0.000 2.113 274 F HA -0.165 4.330 4.527 -0.052 0.000 0.297 274 F C 1.976 177.850 175.800 0.125 0.000 1.103 274 F CA 1.056 59.111 58.000 0.093 0.000 1.248 274 F CB -0.632 38.438 39.000 0.117 0.000 0.999 274 F HN -0.106 nan 8.300 nan 0.000 0.475 275 V N -0.709 119.290 119.914 0.140 0.000 2.343 275 V HA -0.287 3.801 4.120 -0.053 0.000 0.247 275 V C 2.711 178.799 176.094 -0.009 0.000 1.051 275 V CA 1.973 64.303 62.300 0.050 0.000 1.036 275 V CB -1.198 30.731 31.823 0.176 0.000 0.654 275 V HN 0.485 nan 8.190 nan 0.000 0.451 276 S N -0.308 115.414 115.700 0.038 0.000 2.359 276 S HA -0.166 4.272 4.470 -0.053 0.000 0.224 276 S C 1.955 176.551 174.600 -0.007 0.000 1.035 276 S CA 1.752 59.961 58.200 0.015 0.000 1.018 276 S CB -0.355 62.864 63.200 0.032 0.000 0.876 276 S HN 0.507 nan 8.310 nan 0.000 0.448 277 L N 0.846 122.076 121.223 0.012 0.000 2.083 277 L HA -0.030 4.279 4.340 -0.053 0.000 0.209 277 L C 2.364 179.200 176.870 -0.057 0.000 1.083 277 L CA 0.933 55.776 54.840 0.005 0.000 0.752 277 L CB -0.406 41.695 42.059 0.070 0.000 0.899 277 L HN 0.341 nan 8.230 nan 0.000 0.433 278 L N -1.104 120.030 121.223 -0.147 0.000 2.275 278 L HA -0.177 4.131 4.340 -0.053 0.000 0.215 278 L C 2.588 179.343 176.870 -0.192 0.000 1.119 278 L CA 0.340 55.027 54.840 -0.255 0.000 0.790 278 L CB -0.261 41.496 42.059 -0.503 0.000 0.919 278 L HN 0.333 nan 8.230 nan 0.000 0.443 279 M N -0.457 119.068 119.600 -0.125 0.000 2.144 279 M HA -0.243 4.206 4.480 -0.053 0.000 0.260 279 M C 2.519 178.772 176.300 -0.078 0.000 1.067 279 M CA 2.011 57.256 55.300 -0.091 0.000 1.095 279 M CB -1.255 31.310 32.600 -0.057 0.000 1.365 279 M HN 0.317 nan 8.290 nan 0.000 0.406 280 A N -0.941 121.839 122.820 -0.066 0.000 2.070 280 A HA -0.071 4.218 4.320 -0.053 0.000 0.220 280 A C 2.350 179.901 177.584 -0.056 0.000 1.159 280 A CA 1.800 53.808 52.037 -0.048 0.000 0.656 280 A CB -0.541 18.440 19.000 -0.033 0.000 0.800 280 A HN 0.504 nan 8.150 nan 0.000 0.453 281 S N -0.709 114.940 115.700 -0.086 0.000 2.548 281 S HA 0.261 4.699 4.470 -0.053 0.000 0.215 281 S C 0.520 175.063 174.600 -0.094 0.000 0.976 281 S CA -0.284 57.862 58.200 -0.089 0.000 0.908 281 S CB -0.194 62.934 63.200 -0.120 0.000 0.781 281 S HN 0.487 nan 8.310 nan 0.000 0.519 282 I N 3.621 124.132 120.570 -0.099 0.000 2.452 282 I HA 0.162 4.300 4.170 -0.053 0.000 0.287 282 I C -2.381 173.707 176.117 -0.048 0.000 1.079 282 I CA -2.279 58.973 61.300 -0.081 0.000 1.387 282 I CB 0.451 38.401 38.000 -0.083 0.000 1.404 282 I HN -0.087 nan 8.210 nan 0.000 0.522 283 P HA 0.021 nan 4.420 nan 0.000 0.265 283 P C -0.363 176.927 177.300 -0.018 0.000 1.187 283 P CA 0.046 63.133 63.100 -0.021 0.000 0.766 283 P CB 0.519 32.211 31.700 -0.013 0.000 0.820 284 V N 0.000 119.906 119.914 -0.013 0.000 2.409 284 V HA 0.000 4.088 4.120 -0.053 0.000 0.244 284 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 284 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556