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 3nn4_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKKKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 0.793 121.189 120.400 -0.006 0.000 2.218 2 D HA -0.135 4.506 4.640 0.001 0.000 0.204 2 D C 1.724 178.019 176.300 -0.009 0.000 0.976 2 D CA 1.245 55.241 54.000 -0.006 0.000 0.853 2 D CB -0.350 40.448 40.800 -0.004 0.000 0.939 2 D HN 0.570 nan 8.370 nan 0.000 0.481 3 R N 0.679 121.174 120.500 -0.009 0.000 2.096 3 R HA -0.214 4.127 4.340 0.001 0.000 0.240 3 R C 2.025 178.314 176.300 -0.018 0.000 1.139 3 R CA 1.585 57.679 56.100 -0.010 0.000 0.952 3 R CB -0.033 30.263 30.300 -0.006 0.000 0.854 3 R HN -0.020 nan 8.270 nan 0.000 0.436 4 E N 0.684 120.875 120.200 -0.015 0.000 2.085 4 E HA -0.183 4.168 4.350 0.001 0.000 0.194 4 E C 1.684 178.263 176.600 -0.036 0.000 0.994 4 E CA 1.710 58.099 56.400 -0.019 0.000 0.801 4 E CB 0.079 29.774 29.700 -0.008 0.000 0.743 4 E HN 0.281 nan 8.360 nan 0.000 0.453 5 K N -0.176 120.206 120.400 -0.030 0.000 2.057 5 K HA -0.099 4.222 4.320 0.001 0.000 0.207 5 K C 2.251 178.818 176.600 -0.055 0.000 1.049 5 K CA 1.304 57.571 56.287 -0.033 0.000 0.931 5 K CB -0.254 32.236 32.500 -0.017 0.000 0.714 5 K HN 0.223 nan 8.250 nan 0.000 0.440 6 L N 0.771 121.957 121.223 -0.060 0.000 2.083 6 L HA -0.168 4.173 4.340 0.001 0.000 0.209 6 L C 2.227 178.937 176.870 -0.267 0.000 1.083 6 L CA 1.015 55.796 54.840 -0.099 0.000 0.752 6 L CB -0.294 41.744 42.059 -0.035 0.000 0.899 6 L HN 0.191 nan 8.230 nan 0.000 0.433 7 L N -0.911 120.171 121.223 -0.234 0.000 2.492 7 L HA -0.066 4.275 4.340 0.001 0.000 0.223 7 L C 2.204 178.962 176.870 -0.186 0.000 1.132 7 L CA 1.197 55.861 54.840 -0.294 0.000 0.850 7 L CB -0.178 41.806 42.059 -0.125 0.000 0.966 7 L HN 0.434 nan 8.230 nan 0.000 0.454 8 T N -5.829 108.650 114.554 -0.125 0.000 3.010 8 T HA 0.149 4.500 4.350 0.001 0.000 0.252 8 T C 0.724 175.385 174.700 -0.066 0.000 0.963 8 T CA -0.422 61.633 62.100 -0.076 0.000 0.952 8 T CB 0.161 69.005 68.868 -0.039 0.000 1.182 8 T HN 0.041 nan 8.240 nan 0.000 0.495 9 E N 2.759 122.921 120.200 -0.063 0.000 2.409 9 E HA 0.386 4.737 4.350 0.001 0.000 0.257 9 E C 0.093 176.662 176.600 -0.051 0.000 1.150 9 E CA -0.152 56.221 56.400 -0.045 0.000 0.942 9 E CB 0.612 30.291 29.700 -0.034 0.000 0.979 9 E HN 0.577 nan 8.360 nan 0.000 0.447 10 S N 0.304 115.980 115.700 -0.040 0.000 2.586 10 S HA 0.502 4.973 4.470 0.001 0.000 0.274 10 S C 0.936 175.506 174.600 -0.050 0.000 1.281 10 S CA -0.135 58.038 58.200 -0.046 0.000 1.035 10 S CB 1.351 64.525 63.200 -0.044 0.000 0.962 10 S HN 0.873 nan 8.310 nan 0.000 0.512 11 G N 0.582 109.335 108.800 -0.079 0.000 2.175 11 G HA2 -0.205 3.756 3.960 0.001 0.000 0.244 11 G HA3 -0.205 3.756 3.960 0.001 0.000 0.244 11 G C -0.057 174.781 174.900 -0.104 0.000 0.982 11 G CA -0.044 44.995 45.100 -0.102 0.000 0.641 11 G HN 1.130 nan 8.290 nan 0.000 0.527 12 V N 1.103 120.977 119.914 -0.067 0.000 2.465 12 V HA 0.519 4.639 4.120 0.001 0.000 0.279 12 V C 0.347 176.449 176.094 0.013 0.000 1.045 12 V CA -0.776 61.540 62.300 0.026 0.000 0.938 12 V CB 0.923 32.770 31.823 0.041 0.000 0.986 12 V HN 0.228 nan 8.190 nan 0.000 0.467 13 Y N 2.405 122.806 120.300 0.168 0.000 2.316 13 Y HA 0.549 5.099 4.550 0.001 0.000 0.331 13 Y C 0.930 176.961 175.900 0.218 0.000 1.083 13 Y CA 0.051 58.265 58.100 0.190 0.000 1.206 13 Y CB 1.253 39.780 38.460 0.113 0.000 1.195 13 Y HN 0.692 nan 8.280 nan 0.000 0.497 14 G N 2.108 111.104 108.800 0.327 0.000 2.417 14 G HA2 0.507 4.468 3.960 0.001 0.000 0.320 14 G HA3 0.507 4.468 3.960 0.001 0.000 0.320 14 G C -0.889 173.845 174.900 -0.277 0.000 1.204 14 G CA -0.527 44.519 45.100 -0.089 0.000 0.923 14 G HN 0.491 nan 8.290 nan 0.000 0.466 15 T N 1.827 116.137 114.554 -0.407 0.000 2.829 15 T HA 0.519 4.870 4.350 0.001 0.000 0.280 15 T C -1.041 173.298 174.700 -0.601 0.000 0.999 15 T CA -0.083 61.829 62.100 -0.315 0.000 0.983 15 T CB 0.933 69.767 68.868 -0.057 0.000 0.968 15 T HN 0.269 nan 8.240 nan 0.000 0.446 16 F N 2.036 121.801 119.950 -0.308 0.000 2.426 16 F HA 0.659 5.187 4.527 0.002 0.000 0.348 16 F C 0.340 176.000 175.800 -0.233 0.000 1.124 16 F CA -0.810 57.040 58.000 -0.250 0.000 1.008 16 F CB 1.437 40.279 39.000 -0.263 0.000 1.139 16 F HN 0.613 nan 8.300 nan 0.000 0.452 17 A N 2.215 125.014 122.820 -0.036 0.000 2.357 17 A HA 0.667 4.988 4.320 0.001 0.000 0.295 17 A C -0.307 177.083 177.584 -0.324 0.000 1.121 17 A CA -0.641 51.278 52.037 -0.197 0.000 0.742 17 A CB 0.745 19.706 19.000 -0.064 0.000 1.181 17 A HN 0.676 nan 8.150 nan 0.000 0.454 18 T N -0.463 113.807 114.554 -0.472 0.000 2.925 18 T HA 0.861 5.212 4.350 0.001 0.000 0.285 18 T C -0.604 173.669 174.700 -0.712 0.000 1.021 18 T CA -0.448 61.418 62.100 -0.389 0.000 1.042 18 T CB 0.695 69.458 68.868 -0.174 0.000 1.037 18 T HN 0.356 nan 8.240 nan 0.000 0.481 19 F N 0.019 119.911 119.950 -0.097 0.000 2.626 19 F HA 0.631 5.159 4.527 0.002 0.000 0.311 19 F C -0.022 175.730 175.800 -0.081 0.000 1.088 19 F CA -1.020 56.926 58.000 -0.089 0.000 0.949 19 F CB 2.685 41.610 39.000 -0.125 0.000 1.322 19 F HN 0.687 nan 8.300 nan 0.000 0.461 20 Q N 1.668 121.548 119.800 0.133 0.000 2.359 20 Q HA 0.613 4.954 4.340 0.001 0.000 0.274 20 Q C -1.560 174.444 176.000 0.006 0.000 1.074 20 Q CA -1.213 54.631 55.803 0.068 0.000 0.810 20 Q CB 2.700 31.498 28.738 0.100 0.000 1.342 20 Q HN 0.725 nan 8.270 nan 0.000 0.427 21 M N 3.183 122.752 119.600 -0.051 0.000 2.146 21 M HA 0.249 4.730 4.480 0.001 0.000 0.357 21 M C -1.090 175.253 176.300 0.073 0.000 1.261 21 M CA -0.015 55.189 55.300 -0.160 0.000 1.106 21 M CB 0.763 33.109 32.600 -0.424 0.000 1.612 21 M HN 0.497 nan 8.290 nan 0.000 0.470 22 D N 3.412 123.876 120.400 0.107 0.000 2.478 22 D HA -0.060 4.581 4.640 0.001 0.000 0.234 22 D C 1.223 177.760 176.300 0.396 0.000 1.154 22 D CA 0.400 54.551 54.000 0.251 0.000 0.874 22 D CB 0.427 41.374 40.800 0.245 0.000 1.198 22 D HN 0.655 nan 8.370 nan 0.000 0.455 23 H N 1.285 120.561 119.070 0.343 0.000 2.319 23 H HA -0.182 4.374 4.556 0.001 0.000 0.297 23 H C 1.175 176.788 175.328 0.475 0.000 1.097 23 H CA 1.860 58.158 56.048 0.417 0.000 1.285 23 H CB 0.133 30.042 29.762 0.244 0.000 1.368 23 H HN 0.568 nan 8.280 nan 0.000 0.495 24 D N 0.241 120.920 120.400 0.465 0.000 2.392 24 D HA -0.161 4.480 4.640 0.001 0.000 0.228 24 D C 2.038 178.576 176.300 0.397 0.000 1.003 24 D CA 0.245 54.463 54.000 0.363 0.000 0.917 24 D CB -0.754 40.194 40.800 0.247 0.000 0.890 24 D HN 0.502 nan 8.370 nan 0.000 0.532 25 W N 0.758 122.193 121.300 0.225 0.000 2.374 25 W HA -0.122 4.540 4.660 0.002 0.000 0.288 25 W C 0.554 176.972 176.519 -0.169 0.000 1.218 25 W CA 0.468 57.771 57.345 -0.069 0.000 1.245 25 W CB -0.399 28.828 29.460 -0.387 0.000 1.126 25 W HN 0.143 nan 8.180 nan 0.000 0.545 26 W N 1.281 122.641 121.300 0.101 0.000 2.678 26 W HA -0.087 4.574 4.660 0.001 0.000 0.256 26 W C 1.674 178.143 176.519 -0.083 0.000 1.280 26 W CA 0.738 58.051 57.345 -0.053 0.000 1.345 26 W CB -0.657 28.856 29.460 0.089 0.000 1.118 26 W HN -0.043 nan 8.180 nan 0.000 0.629 27 D N 0.805 121.298 120.400 0.156 0.000 2.263 27 D HA -0.054 4.587 4.640 0.001 0.000 0.208 27 D C 0.984 177.265 176.300 -0.030 0.000 0.971 27 D CA 0.815 54.861 54.000 0.077 0.000 0.867 27 D CB 0.129 40.989 40.800 0.101 0.000 0.929 27 D HN 0.065 nan 8.370 nan 0.000 0.492 28 L N 2.514 123.640 121.223 -0.161 0.000 2.456 28 L HA 0.105 4.446 4.340 0.001 0.000 0.272 28 L C -1.816 174.911 176.870 -0.239 0.000 1.189 28 L CA -1.447 53.239 54.840 -0.256 0.000 0.846 28 L CB 0.163 41.916 42.059 -0.509 0.000 1.111 28 L HN -0.143 nan 8.230 nan 0.000 0.475 29 P HA 0.007 nan 4.420 nan 0.000 0.272 29 P C 0.587 177.776 177.300 -0.185 0.000 1.230 29 P CA -0.227 62.794 63.100 -0.133 0.000 0.788 29 P CB 0.647 32.294 31.700 -0.089 0.000 0.949 30 G N 1.045 109.771 108.800 -0.124 0.000 2.448 30 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 30 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 30 G C 1.398 176.235 174.900 -0.106 0.000 1.127 30 G CA 0.543 45.574 45.100 -0.115 0.000 0.766 30 G HN 0.605 nan 8.290 nan 0.000 0.552 31 E N 0.404 120.551 120.200 -0.088 0.000 2.015 31 E HA -0.097 4.254 4.350 0.001 0.000 0.191 31 E C 2.792 179.337 176.600 -0.092 0.000 0.991 31 E CA 1.121 57.481 56.400 -0.067 0.000 0.802 31 E CB -0.090 29.581 29.700 -0.048 0.000 0.759 31 E HN 0.342 nan 8.360 nan 0.000 0.447 32 S N 0.448 116.070 115.700 -0.129 0.000 2.380 32 S HA -0.227 4.244 4.470 0.001 0.000 0.229 32 S C 1.850 176.326 174.600 -0.208 0.000 1.043 32 S CA 1.451 59.558 58.200 -0.155 0.000 1.038 32 S CB -0.305 62.782 63.200 -0.188 0.000 0.872 32 S HN 0.262 nan 8.310 nan 0.000 0.456 33 R N 0.204 120.508 120.500 -0.327 0.000 2.115 33 R HA -0.010 4.331 4.340 0.001 0.000 0.230 33 R C 2.134 178.421 176.300 -0.022 0.000 1.111 33 R CA 1.113 56.987 56.100 -0.376 0.000 0.976 33 R CB -0.370 29.558 30.300 -0.621 0.000 0.870 33 R HN 0.296 nan 8.270 nan 0.000 0.445 34 V N 0.644 120.544 119.914 -0.025 0.000 2.488 34 V HA -0.162 3.959 4.120 0.001 0.000 0.246 34 V C 2.017 178.131 176.094 0.032 0.000 1.046 34 V CA 1.215 63.534 62.300 0.032 0.000 1.053 34 V CB -0.274 31.560 31.823 0.017 0.000 0.679 34 V HN 0.141 nan 8.190 nan 0.000 0.458 35 I N 0.502 121.074 120.570 0.004 0.000 2.286 35 I HA -0.202 3.969 4.170 0.001 0.000 0.248 35 I C 2.555 178.690 176.117 0.029 0.000 1.115 35 I CA 1.626 62.932 61.300 0.010 0.000 1.392 35 I CB -0.398 37.597 38.000 -0.008 0.000 1.065 35 I HN 0.189 nan 8.210 nan 0.000 0.418 36 S N -0.543 115.181 115.700 0.040 0.000 2.368 36 S HA -0.150 4.321 4.470 0.001 0.000 0.224 36 S C 2.177 176.830 174.600 0.089 0.000 1.029 36 S CA 1.200 59.444 58.200 0.074 0.000 0.988 36 S CB -0.543 62.738 63.200 0.134 0.000 0.838 36 S HN 0.373 nan 8.310 nan 0.000 0.462 37 V N 2.060 122.047 119.914 0.123 0.000 2.392 37 V HA -0.220 3.901 4.120 0.001 0.000 0.249 37 V C 2.406 178.551 176.094 0.086 0.000 1.059 37 V CA 1.906 64.271 62.300 0.109 0.000 1.051 37 V CB -0.951 30.949 31.823 0.130 0.000 0.658 37 V HN 0.497 nan 8.190 nan 0.000 0.455 38 A N -0.954 121.908 122.820 0.070 0.000 1.902 38 A HA -0.257 4.064 4.320 0.001 0.000 0.217 38 A C 2.217 179.838 177.584 0.061 0.000 1.181 38 A CA 1.932 54.005 52.037 0.059 0.000 0.623 38 A CB -0.673 18.354 19.000 0.045 0.000 0.818 38 A HN 0.697 nan 8.150 nan 0.000 0.443 39 E N -0.198 120.035 120.200 0.055 0.000 2.033 39 E HA -0.182 4.169 4.350 0.001 0.000 0.199 39 E C 1.986 178.633 176.600 0.078 0.000 1.011 39 E CA 1.848 58.280 56.400 0.053 0.000 0.815 39 E CB -0.208 29.511 29.700 0.031 0.000 0.755 39 E HN 0.308 nan 8.360 nan 0.000 0.451 40 V N 1.209 121.174 119.914 0.086 0.000 2.287 40 V HA -0.304 3.817 4.120 0.001 0.000 0.248 40 V C 2.406 178.605 176.094 0.176 0.000 1.053 40 V CA 2.171 64.563 62.300 0.153 0.000 1.027 40 V CB -0.489 31.445 31.823 0.185 0.000 0.646 40 V HN 0.272 nan 8.190 nan 0.000 0.447 41 K N -0.143 120.337 120.400 0.133 0.000 2.044 41 K HA -0.198 4.123 4.320 0.001 0.000 0.210 41 K C 2.217 178.880 176.600 0.105 0.000 1.049 41 K CA 1.715 58.068 56.287 0.110 0.000 0.927 41 K CB -0.757 31.793 32.500 0.082 0.000 0.713 41 K HN 0.583 nan 8.250 nan 0.000 0.443 42 G N 1.317 110.177 108.800 0.099 0.000 2.418 42 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 42 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 42 G C 1.413 176.394 174.900 0.135 0.000 1.158 42 G CA 0.712 45.868 45.100 0.093 0.000 0.771 42 G HN 0.209 nan 8.290 nan 0.000 0.545 43 L N 0.809 122.141 121.223 0.182 0.000 2.012 43 L HA -0.051 4.290 4.340 0.001 0.000 0.210 43 L C 2.901 180.002 176.870 0.385 0.000 1.073 43 L CA 1.540 56.554 54.840 0.290 0.000 0.748 43 L CB -0.583 41.647 42.059 0.285 0.000 0.891 43 L HN 0.082 nan 8.230 nan 0.000 0.431 44 V N -0.107 119.985 119.914 0.297 0.000 2.343 44 V HA -0.320 3.801 4.120 0.001 0.000 0.247 44 V C 2.614 178.772 176.094 0.108 0.000 1.051 44 V CA 2.055 64.463 62.300 0.181 0.000 1.036 44 V CB -0.630 31.212 31.823 0.032 0.000 0.654 44 V HN 0.659 nan 8.190 nan 0.000 0.451 45 E N -0.246 120.011 120.200 0.094 0.000 2.110 45 E HA -0.306 4.045 4.350 0.001 0.000 0.193 45 E C 2.267 178.897 176.600 0.051 0.000 0.988 45 E CA 1.558 57.988 56.400 0.051 0.000 0.804 45 E CB -0.137 29.586 29.700 0.038 0.000 0.745 45 E HN 0.692 nan 8.360 nan 0.000 0.458 46 Q N -0.705 119.146 119.800 0.085 0.000 2.124 46 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 46 Q C 1.148 177.107 176.000 -0.069 0.000 0.977 46 Q CA 1.622 57.429 55.803 0.007 0.000 0.850 46 Q CB -0.136 28.618 28.738 0.027 0.000 0.901 46 Q HN 0.430 nan 8.270 nan 0.000 0.429 47 W N 0.091 121.389 121.300 -0.003 0.000 3.256 47 W HA 0.059 4.720 4.660 0.002 0.000 0.269 47 W C 2.369 178.819 176.519 -0.115 0.000 1.310 47 W CA 0.698 58.014 57.345 -0.049 0.000 1.673 47 W CB 0.160 29.585 29.460 -0.060 0.000 1.115 47 W HN 0.246 nan 8.180 nan 0.000 0.686 48 S N -0.648 115.087 115.700 0.058 0.000 2.440 48 S HA -0.127 4.344 4.470 0.001 0.000 0.238 48 S C 2.072 176.667 174.600 -0.009 0.000 1.010 48 S CA 1.468 59.666 58.200 -0.004 0.000 0.972 48 S CB -0.812 62.378 63.200 -0.017 0.000 0.774 48 S HN 0.242 nan 8.310 nan 0.000 0.501 49 G N 1.375 110.161 108.800 -0.023 0.000 2.421 49 G HA2 -0.105 3.856 3.960 0.001 0.000 0.216 49 G HA3 -0.105 3.856 3.960 0.001 0.000 0.216 49 G C 1.617 176.514 174.900 -0.005 0.000 1.171 49 G CA 0.756 45.837 45.100 -0.032 0.000 0.775 49 G HN 0.588 nan 8.290 nan 0.000 0.543 50 K N -0.556 119.863 120.400 0.031 0.000 2.334 50 K HA 0.320 4.641 4.320 0.001 0.000 0.195 50 K C 0.761 177.426 176.600 0.107 0.000 1.045 50 K CA 0.172 56.510 56.287 0.084 0.000 1.004 50 K CB 0.340 32.922 32.500 0.138 0.000 0.837 50 K HN 0.528 nan 8.250 nan 0.000 0.510 51 I N -1.987 118.634 120.570 0.084 0.000 2.994 51 I HA 0.428 4.599 4.170 0.001 0.000 0.306 51 I C -1.727 174.337 176.117 -0.087 0.000 1.195 51 I CA -1.436 59.861 61.300 -0.005 0.000 1.001 51 I CB 1.883 39.838 38.000 -0.076 0.000 1.244 51 I HN -0.252 nan 8.210 nan 0.000 0.437 52 L N 4.876 126.044 121.223 -0.091 0.000 2.307 52 L HA 0.718 5.059 4.340 0.001 0.000 0.284 52 L C -1.248 175.481 176.870 -0.235 0.000 1.023 52 L CA -0.338 54.433 54.840 -0.115 0.000 0.810 52 L CB 1.678 43.736 42.059 -0.003 0.000 1.231 52 L HN 0.526 nan 8.230 nan 0.000 0.423 53 V N 4.711 124.432 119.914 -0.322 0.000 2.448 53 V HA 0.541 4.662 4.120 0.001 0.000 0.295 53 V C -0.466 175.458 176.094 -0.283 0.000 1.025 53 V CA -0.601 61.431 62.300 -0.446 0.000 0.859 53 V CB 1.651 33.008 31.823 -0.777 0.000 0.988 53 V HN 0.819 nan 8.190 nan 0.000 0.431 54 E N 2.150 122.236 120.200 -0.190 0.000 2.256 54 E HA 0.697 5.048 4.350 0.001 0.000 0.267 54 E C -1.088 175.504 176.600 -0.013 0.000 0.892 54 E CA -0.625 55.698 56.400 -0.129 0.000 0.775 54 E CB 2.348 31.974 29.700 -0.123 0.000 1.207 54 E HN 0.619 nan 8.360 nan 0.000 0.420 55 S N 1.107 116.727 115.700 -0.134 0.000 2.532 55 S HA 0.613 5.084 4.470 0.001 0.000 0.301 55 S C -1.359 173.058 174.600 -0.304 0.000 1.083 55 S CA -0.700 57.539 58.200 0.065 0.000 1.025 55 S CB 0.578 63.889 63.200 0.185 0.000 1.056 55 S HN 0.342 nan 8.310 nan 0.000 0.494 56 Y N 0.588 120.971 120.300 0.138 0.000 2.457 56 Y HA 0.486 5.038 4.550 0.002 0.000 0.343 56 Y C -0.641 175.312 175.900 0.089 0.000 0.994 56 Y CA -1.043 57.128 58.100 0.118 0.000 1.031 56 Y CB 1.013 39.560 38.460 0.144 0.000 1.246 56 Y HN 0.479 nan 8.280 nan 0.000 0.449 57 L N 3.690 125.046 121.223 0.223 0.000 2.342 57 L HA 0.273 4.614 4.340 0.001 0.000 0.285 57 L C -0.164 176.809 176.870 0.171 0.000 1.095 57 L CA 0.175 55.119 54.840 0.174 0.000 0.843 57 L CB 0.211 42.349 42.059 0.132 0.000 1.201 57 L HN 0.771 nan 8.230 nan 0.000 0.445 58 L N 3.515 124.829 121.223 0.151 0.000 2.446 58 L HA 0.239 4.580 4.340 0.001 0.000 0.219 58 L C 1.208 178.137 176.870 0.099 0.000 1.116 58 L CA 0.548 55.456 54.840 0.112 0.000 0.844 58 L CB -0.735 41.374 42.059 0.083 0.000 0.970 58 L HN 0.582 nan 8.230 nan 0.000 0.457 59 R N -0.050 120.523 120.500 0.121 0.000 2.502 59 R HA 0.279 4.620 4.340 0.001 0.000 0.292 59 R C 1.197 177.538 176.300 0.068 0.000 0.998 59 R CA 1.072 57.237 56.100 0.107 0.000 1.056 59 R CB -0.042 30.349 30.300 0.150 0.000 0.939 59 R HN 0.374 nan 8.270 nan 0.000 0.411 60 G N 3.091 111.916 108.800 0.041 0.000 2.199 60 G HA2 -0.268 3.693 3.960 0.001 0.000 0.254 60 G HA3 -0.268 3.693 3.960 0.001 0.000 0.254 60 G C 0.390 175.307 174.900 0.029 0.000 0.982 60 G CA 0.314 45.429 45.100 0.025 0.000 0.632 60 G HN 0.562 nan 8.290 nan 0.000 0.529 61 L N -0.536 120.711 121.223 0.040 0.000 2.663 61 L HA 0.348 4.689 4.340 0.001 0.000 0.218 61 L C 0.997 177.879 176.870 0.020 0.000 1.043 61 L CA 0.560 55.420 54.840 0.034 0.000 0.876 61 L CB 0.485 42.582 42.059 0.063 0.000 1.263 61 L HN 0.157 nan 8.230 nan 0.000 0.486 62 S N 0.790 116.506 115.700 0.028 0.000 2.451 62 S HA 0.165 4.636 4.470 0.001 0.000 0.301 62 S C -0.658 173.957 174.600 0.025 0.000 1.116 62 S CA -0.625 57.588 58.200 0.022 0.000 1.093 62 S CB 1.490 64.703 63.200 0.022 0.000 1.017 62 S HN 0.192 nan 8.310 nan 0.000 0.482 63 D N 1.902 122.323 120.400 0.035 0.000 2.443 63 D HA -0.047 4.594 4.640 0.001 0.000 0.239 63 D C -0.106 176.259 176.300 0.109 0.000 1.136 63 D CA 0.460 54.484 54.000 0.041 0.000 0.879 63 D CB 0.146 41.012 40.800 0.110 0.000 1.195 63 D HN 0.764 nan 8.370 nan 0.000 0.443 64 H N -0.045 119.047 119.070 0.037 0.000 2.655 64 H HA -0.062 4.495 4.556 0.002 0.000 0.313 64 H C -0.537 174.811 175.328 0.034 0.000 1.141 64 H CA 1.135 57.208 56.048 0.041 0.000 1.138 64 H CB -1.521 28.262 29.762 0.035 0.000 1.446 64 H HN 0.611 nan 8.280 nan 0.000 0.415 65 A N -0.279 122.592 122.820 0.086 0.000 2.532 65 A HA 0.473 4.794 4.320 0.001 0.000 0.296 65 A C -0.004 177.630 177.584 0.084 0.000 1.058 65 A CA -0.530 51.550 52.037 0.073 0.000 0.729 65 A CB 1.405 20.434 19.000 0.048 0.000 1.285 65 A HN 0.126 nan 8.150 nan 0.000 0.396 66 D N 0.495 120.955 120.400 0.099 0.000 2.615 66 D HA 0.199 4.840 4.640 0.001 0.000 0.259 66 D C 0.090 176.465 176.300 0.126 0.000 0.999 66 D CA 0.911 55.003 54.000 0.153 0.000 0.938 66 D CB 0.474 41.394 40.800 0.200 0.000 1.121 66 D HN 0.418 nan 8.370 nan 0.000 0.487 67 L N 0.344 121.605 121.223 0.064 0.000 2.381 67 L HA 0.536 4.877 4.340 0.001 0.000 0.268 67 L C -1.375 175.509 176.870 0.023 0.000 0.997 67 L CA -0.477 54.372 54.840 0.014 0.000 0.818 67 L CB 2.593 44.569 42.059 -0.138 0.000 1.310 67 L HN -0.193 nan 8.230 nan 0.000 0.416 68 M N 3.211 122.837 119.600 0.043 0.000 2.464 68 M HA 0.562 5.043 4.480 0.001 0.000 0.308 68 M C -1.805 174.594 176.300 0.165 0.000 1.127 68 M CA -0.481 54.860 55.300 0.069 0.000 0.913 68 M CB 1.771 34.427 32.600 0.093 0.000 1.689 68 M HN 0.509 nan 8.290 nan 0.000 0.445 69 F N 2.378 122.441 119.950 0.188 0.000 2.469 69 F HA 0.557 5.085 4.527 0.001 0.000 0.332 69 F C 0.019 175.801 175.800 -0.030 0.000 1.103 69 F CA -0.842 57.219 58.000 0.101 0.000 0.979 69 F CB 1.449 40.456 39.000 0.012 0.000 1.137 69 F HN 0.481 nan 8.300 nan 0.000 0.463 70 R N 2.829 123.415 120.500 0.144 0.000 2.246 70 R HA 0.683 5.024 4.340 0.001 0.000 0.332 70 R C -1.959 174.039 176.300 -0.504 0.000 0.974 70 R CA -0.326 55.504 56.100 -0.449 0.000 0.837 70 R CB 0.896 30.901 30.300 -0.491 0.000 1.145 70 R HN 0.507 nan 8.270 nan 0.000 0.467 71 V N 4.809 124.369 119.914 -0.591 0.000 2.398 71 V HA 0.300 4.421 4.120 0.001 0.000 0.286 71 V C -0.531 175.234 176.094 -0.549 0.000 1.026 71 V CA -0.772 61.242 62.300 -0.478 0.000 0.868 71 V CB 1.377 33.029 31.823 -0.286 0.000 0.982 71 V HN 0.828 nan 8.190 nan 0.000 0.443 72 H N 2.590 121.562 119.070 -0.164 0.000 2.459 72 H HA 0.823 5.380 4.556 0.001 0.000 0.332 72 H C 0.070 175.381 175.328 -0.029 0.000 1.094 72 H CA 0.032 56.041 56.048 -0.064 0.000 1.224 72 H CB 1.734 31.473 29.762 -0.038 0.000 1.449 72 H HN 0.931 nan 8.280 nan 0.000 0.484 73 A N 2.330 125.256 122.820 0.176 0.000 2.574 73 A HA 0.354 4.675 4.320 0.001 0.000 0.297 73 A C 0.299 178.011 177.584 0.214 0.000 1.062 73 A CA -0.886 51.235 52.037 0.140 0.000 0.686 73 A CB 1.509 20.556 19.000 0.080 0.000 1.285 73 A HN 0.884 nan 8.150 nan 0.000 0.403 74 R N -0.091 120.511 120.500 0.171 0.000 2.240 74 R HA 0.070 4.411 4.340 0.001 0.000 0.203 74 R C 0.459 176.898 176.300 0.232 0.000 1.011 74 R CA 1.410 57.630 56.100 0.200 0.000 1.007 74 R CB 0.242 30.616 30.300 0.122 0.000 0.911 74 R HN 0.771 nan 8.270 nan 0.000 0.468 75 T N -2.276 112.348 114.554 0.115 0.000 2.952 75 T HA 0.253 4.603 4.350 0.001 0.000 0.305 75 T C 0.701 175.307 174.700 -0.158 0.000 1.064 75 T CA -0.772 61.300 62.100 -0.047 0.000 1.008 75 T CB 1.738 70.596 68.868 -0.016 0.000 1.078 75 T HN -0.050 nan 8.240 nan 0.000 0.459 76 L N 3.100 124.071 121.223 -0.419 0.000 2.362 76 L HA 0.005 4.346 4.340 0.001 0.000 0.219 76 L C 2.941 179.704 176.870 -0.179 0.000 1.134 76 L CA 1.484 56.120 54.840 -0.341 0.000 0.807 76 L CB -0.378 41.368 42.059 -0.522 0.000 0.927 76 L HN 0.939 nan 8.230 nan 0.000 0.447 77 S N -0.809 114.812 115.700 -0.130 0.000 2.399 77 S HA -0.194 4.277 4.470 0.001 0.000 0.231 77 S C 1.474 176.077 174.600 0.005 0.000 1.022 77 S CA 1.363 59.532 58.200 -0.052 0.000 0.983 77 S CB -0.211 62.975 63.200 -0.024 0.000 0.803 77 S HN 0.382 nan 8.310 nan 0.000 0.480 78 D N 1.518 121.940 120.400 0.037 0.000 2.149 78 D HA 0.004 4.645 4.640 0.001 0.000 0.201 78 D C 2.077 178.325 176.300 -0.088 0.000 0.972 78 D CA 1.605 55.669 54.000 0.107 0.000 0.835 78 D CB -1.032 39.910 40.800 0.238 0.000 0.966 78 D HN 0.462 nan 8.370 nan 0.000 0.476 79 T N 0.826 115.343 114.554 -0.062 0.000 2.788 79 T HA -0.201 4.150 4.350 0.001 0.000 0.268 79 T C 1.867 176.539 174.700 -0.045 0.000 1.044 79 T CA 1.286 63.354 62.100 -0.054 0.000 1.139 79 T CB -0.152 68.714 68.868 -0.003 0.000 0.867 79 T HN 0.227 nan 8.240 nan 0.000 0.454 80 Q N 0.325 120.094 119.800 -0.051 0.000 2.020 80 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 80 Q C 2.426 178.382 176.000 -0.073 0.000 0.982 80 Q CA 1.296 57.077 55.803 -0.038 0.000 0.838 80 Q CB -0.041 28.676 28.738 -0.035 0.000 0.899 80 Q HN 0.306 nan 8.270 nan 0.000 0.423 81 Q N -0.112 119.634 119.800 -0.090 0.000 2.061 81 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 81 Q C 1.813 177.624 176.000 -0.315 0.000 0.984 81 Q CA 1.511 57.263 55.803 -0.085 0.000 0.846 81 Q CB -0.738 28.075 28.738 0.125 0.000 0.902 81 Q HN 0.465 nan 8.270 nan 0.000 0.421 82 F N 0.797 120.234 119.950 -0.854 0.000 2.075 82 F HA -0.161 4.367 4.527 0.001 0.000 0.297 82 F C 1.945 177.527 175.800 -0.362 0.000 1.113 82 F CA 1.240 58.632 58.000 -1.014 0.000 1.218 82 F CB -0.417 37.902 39.000 -1.134 0.000 0.984 82 F HN 0.009 nan 8.300 nan 0.000 0.472 83 L N -0.445 120.534 121.223 -0.407 0.000 2.083 83 L HA -0.210 4.131 4.340 0.001 0.000 0.209 83 L C 2.801 179.596 176.870 -0.125 0.000 1.083 83 L CA 1.454 56.141 54.840 -0.254 0.000 0.752 83 L CB -0.936 41.150 42.059 0.046 0.000 0.899 83 L HN 0.337 nan 8.230 nan 0.000 0.433 84 S N -0.080 115.550 115.700 -0.116 0.000 2.348 84 S HA -0.201 4.270 4.470 0.001 0.000 0.221 84 S C 2.194 176.737 174.600 -0.095 0.000 1.033 84 S CA 1.274 59.435 58.200 -0.065 0.000 1.010 84 S CB -0.126 63.053 63.200 -0.035 0.000 0.891 84 S HN 0.417 nan 8.310 nan 0.000 0.442 85 A N 0.890 123.635 122.820 -0.126 0.000 1.883 85 A HA -0.055 4.266 4.320 0.001 0.000 0.217 85 A C 2.045 179.532 177.584 -0.162 0.000 1.186 85 A CA 1.875 53.858 52.037 -0.090 0.000 0.624 85 A CB -1.280 17.723 19.000 0.005 0.000 0.822 85 A HN 0.717 nan 8.150 nan 0.000 0.444 86 F N 0.216 119.887 119.950 -0.465 0.000 2.095 86 F HA -0.182 4.346 4.527 0.001 0.000 0.298 86 F C 2.242 177.868 175.800 -0.290 0.000 1.104 86 F CA 2.205 59.932 58.000 -0.454 0.000 1.232 86 F CB -0.342 38.224 39.000 -0.724 0.000 0.987 86 F HN 0.165 nan 8.300 nan 0.000 0.475 87 M N -0.135 119.271 119.600 -0.324 0.000 2.358 87 M HA -0.075 4.406 4.480 0.001 0.000 0.264 87 M C 2.241 178.370 176.300 -0.285 0.000 1.064 87 M CA 1.355 56.462 55.300 -0.322 0.000 1.093 87 M CB -0.826 31.755 32.600 -0.031 0.000 1.401 87 M HN 0.356 nan 8.290 nan 0.000 0.440 88 G N -0.106 108.559 108.800 -0.225 0.000 2.551 88 G HA2 -0.067 3.894 3.960 0.001 0.000 0.216 88 G HA3 -0.067 3.894 3.960 0.001 0.000 0.216 88 G C 0.800 175.603 174.900 -0.161 0.000 1.137 88 G CA 0.526 45.534 45.100 -0.153 0.000 0.798 88 G HN 0.494 nan 8.290 nan 0.000 0.536 89 T N -1.709 112.705 114.554 -0.235 0.000 2.855 89 T HA 0.096 4.447 4.350 0.001 0.000 0.322 89 T C 1.491 176.101 174.700 -0.150 0.000 1.088 89 T CA 0.168 62.158 62.100 -0.183 0.000 1.104 89 T CB 1.410 70.142 68.868 -0.226 0.000 0.996 89 T HN 0.282 nan 8.240 nan 0.000 0.549 90 R N 0.923 121.394 120.500 -0.048 0.000 2.103 90 R HA -0.077 4.264 4.340 0.001 0.000 0.242 90 R C 2.328 178.711 176.300 0.138 0.000 1.142 90 R CA 1.552 57.691 56.100 0.065 0.000 0.960 90 R CB -0.593 29.754 30.300 0.078 0.000 0.858 90 R HN 0.749 nan 8.270 nan 0.000 0.439 91 L N 0.260 121.471 121.223 -0.020 0.000 2.012 91 L HA -0.087 4.254 4.340 0.001 0.000 0.210 91 L C 2.111 178.771 176.870 -0.350 0.000 1.073 91 L CA 2.453 57.177 54.840 -0.194 0.000 0.748 91 L CB -1.480 40.405 42.059 -0.290 0.000 0.891 91 L HN 0.530 nan 8.230 nan 0.000 0.431 92 G N 0.027 108.496 108.800 -0.551 0.000 2.442 92 G HA2 -0.286 3.675 3.960 0.001 0.000 0.219 92 G HA3 -0.286 3.675 3.960 0.001 0.000 0.219 92 G C 1.595 176.297 174.900 -0.331 0.000 1.141 92 G CA 0.590 45.256 45.100 -0.722 0.000 0.763 92 G HN 0.439 nan 8.290 nan 0.000 0.554 93 R N -0.499 119.902 120.500 -0.164 0.000 2.241 93 R HA -0.040 4.301 4.340 0.001 0.000 0.224 93 R C 1.128 177.329 176.300 -0.165 0.000 1.101 93 R CA 1.007 57.031 56.100 -0.128 0.000 0.995 93 R CB -0.211 30.021 30.300 -0.115 0.000 0.870 93 R HN 0.466 nan 8.270 nan 0.000 0.463 94 H N -0.466 118.537 119.070 -0.111 0.000 2.507 94 H HA 0.291 4.847 4.556 0.001 0.000 0.294 94 H C -0.336 174.903 175.328 -0.148 0.000 1.064 94 H CA 0.027 56.038 56.048 -0.061 0.000 1.138 94 H CB 0.157 29.947 29.762 0.047 0.000 1.515 94 H HN -0.068 nan 8.280 nan 0.000 0.547 95 L N 0.480 121.660 121.223 -0.072 0.000 2.346 95 L HA 0.372 4.713 4.340 0.001 0.000 0.276 95 L C -0.085 176.820 176.870 0.057 0.000 1.006 95 L CA -0.659 54.145 54.840 -0.060 0.000 0.817 95 L CB 2.103 44.075 42.059 -0.145 0.000 1.272 95 L HN 0.006 nan 8.230 nan 0.000 0.421 96 T N 1.191 115.800 114.554 0.092 0.000 2.728 96 T HA 0.167 4.518 4.350 0.001 0.000 0.296 96 T C 0.253 175.031 174.700 0.129 0.000 0.940 96 T CA -0.500 61.659 62.100 0.099 0.000 1.013 96 T CB 0.718 69.637 68.868 0.084 0.000 0.912 96 T HN 0.666 nan 8.240 nan 0.000 0.484 97 S N 3.059 118.831 115.700 0.120 0.000 2.498 97 S HA 0.407 4.878 4.470 0.001 0.000 0.281 97 S C 1.038 175.564 174.600 -0.124 0.000 1.265 97 S CA -0.711 57.477 58.200 -0.021 0.000 1.071 97 S CB 0.901 64.112 63.200 0.019 0.000 0.894 97 S HN 0.775 nan 8.310 nan 0.000 0.491 98 G N 2.877 111.529 108.800 -0.247 0.000 3.086 98 G HA2 0.605 4.566 3.960 0.001 0.000 0.159 98 G HA3 0.605 4.566 3.960 0.001 0.000 0.159 98 G C 0.508 175.296 174.900 -0.185 0.000 1.654 98 G CA -0.508 44.495 45.100 -0.161 0.000 1.078 98 G HN 1.062 nan 8.290 nan 0.000 0.558 99 G N -1.391 107.311 108.800 -0.163 0.000 2.606 99 G HA2 0.463 4.424 3.960 0.001 0.000 0.252 99 G HA3 0.463 4.424 3.960 0.001 0.000 0.252 99 G C -1.305 173.481 174.900 -0.191 0.000 1.206 99 G CA -0.093 44.922 45.100 -0.142 0.000 0.861 99 G HN 0.679 nan 8.290 nan 0.000 0.561 100 L N 0.273 121.401 121.223 -0.158 0.000 2.470 100 L HA 0.704 5.044 4.340 0.001 0.000 0.268 100 L C -1.046 175.681 176.870 -0.237 0.000 0.964 100 L CA -0.478 54.239 54.840 -0.204 0.000 0.839 100 L CB 1.743 43.705 42.059 -0.161 0.000 1.276 100 L HN 0.461 nan 8.230 nan 0.000 0.403 101 L N 4.686 125.718 121.223 -0.319 0.000 2.445 101 L HA 0.635 4.976 4.340 0.001 0.000 0.262 101 L C -1.136 175.506 176.870 -0.380 0.000 0.974 101 L CA -0.748 53.931 54.840 -0.268 0.000 0.822 101 L CB 2.356 44.360 42.059 -0.091 0.000 1.339 101 L HN 0.584 nan 8.230 nan 0.000 0.409 102 H N 1.059 120.177 119.070 0.080 0.000 2.690 102 H HA 0.808 5.365 4.556 0.001 0.000 0.368 102 H C -0.508 174.913 175.328 0.154 0.000 1.150 102 H CA -0.838 55.273 56.048 0.104 0.000 1.174 102 H CB 2.616 32.444 29.762 0.110 0.000 1.684 102 H HN 0.745 nan 8.280 nan 0.000 0.538 103 G N 0.256 109.254 108.800 0.330 0.000 2.673 103 G HA2 0.383 4.344 3.960 0.001 0.000 0.292 103 G HA3 0.383 4.344 3.960 0.001 0.000 0.292 103 G C -1.622 173.486 174.900 0.347 0.000 1.450 103 G CA -0.488 44.818 45.100 0.342 0.000 0.837 103 G HN 0.476 nan 8.290 nan 0.000 0.505 104 V N 1.052 121.085 119.914 0.198 0.000 2.472 104 V HA 0.725 4.846 4.120 0.001 0.000 0.290 104 V C 0.643 176.824 176.094 0.146 0.000 1.037 104 V CA -0.120 62.147 62.300 -0.055 0.000 0.908 104 V CB 1.549 33.130 31.823 -0.404 0.000 0.985 104 V HN 1.371 nan 8.190 nan 0.000 0.454 105 S N 6.384 122.125 115.700 0.068 0.000 2.505 105 S HA 0.525 4.995 4.470 0.001 0.000 0.276 105 S C -0.446 174.168 174.600 0.024 0.000 1.274 105 S CA -0.352 57.866 58.200 0.030 0.000 1.053 105 S CB 0.831 63.985 63.200 -0.077 0.000 0.919 105 S HN 0.866 nan 8.310 nan 0.000 0.490 106 K N 1.647 122.099 120.400 0.086 0.000 2.433 106 K HA 0.422 4.743 4.320 0.001 0.000 0.252 106 K C -0.817 175.769 176.600 -0.024 0.000 1.015 106 K CA -0.968 55.284 56.287 -0.060 0.000 0.860 106 K CB 1.521 33.799 32.500 -0.369 0.000 1.359 106 K HN 0.659 nan 8.250 nan 0.000 0.452 107 K N 1.846 122.205 120.400 -0.070 0.000 2.237 107 K HA 0.252 4.573 4.320 0.001 0.000 0.270 107 K C -2.344 174.230 176.600 -0.043 0.000 1.015 107 K CA -1.659 54.602 56.287 -0.043 0.000 0.949 107 K CB 0.383 32.851 32.500 -0.054 0.000 0.976 107 K HN 0.340 nan 8.250 nan 0.000 0.472 108 P HA 0.058 nan 4.420 nan 0.000 0.271 108 P C 0.049 177.287 177.300 -0.103 0.000 1.220 108 P CA -0.106 62.991 63.100 -0.005 0.000 0.768 108 P CB 0.853 32.563 31.700 0.017 0.000 0.848 109 T N 1.137 115.584 114.554 -0.177 0.000 2.937 109 T HA -0.051 4.300 4.350 0.001 0.000 0.260 109 T C 0.760 175.130 174.700 -0.551 0.000 1.051 109 T CA 1.541 63.387 62.100 -0.424 0.000 1.141 109 T CB -0.422 68.054 68.868 -0.652 0.000 0.879 109 T HN 0.416 nan 8.240 nan 0.000 0.459 110 Y N -0.058 120.165 120.300 -0.129 0.000 2.507 110 Y HA 0.295 4.847 4.550 0.002 0.000 0.263 110 Y C 2.237 177.655 175.900 -0.803 0.000 1.093 110 Y CA -0.463 57.441 58.100 -0.327 0.000 1.285 110 Y CB -0.385 37.957 38.460 -0.197 0.000 1.115 110 Y HN -0.054 nan 8.280 nan 0.000 0.533 111 V N 0.304 119.886 119.914 -0.553 0.000 2.490 111 V HA -0.302 3.819 4.120 0.001 0.000 0.250 111 V C 2.505 178.371 176.094 -0.381 0.000 1.061 111 V CA 1.750 63.649 62.300 -0.668 0.000 1.064 111 V CB -1.219 30.534 31.823 -0.116 0.000 0.670 111 V HN 0.459 nan 8.190 nan 0.000 0.461 112 A N 0.783 123.464 122.820 -0.231 0.000 1.972 112 A HA -0.053 4.268 4.320 0.001 0.000 0.219 112 A C 2.203 179.737 177.584 -0.083 0.000 1.169 112 A CA 1.713 53.685 52.037 -0.108 0.000 0.635 112 A CB -0.859 18.093 19.000 -0.080 0.000 0.810 112 A HN 0.572 nan 8.150 nan 0.000 0.446 113 G N -1.613 107.099 108.800 -0.146 0.000 3.181 113 G HA2 0.365 4.326 3.960 0.001 0.000 0.219 113 G HA3 0.365 4.326 3.960 0.001 0.000 0.219 113 G C 0.038 175.009 174.900 0.119 0.000 1.182 113 G CA -0.368 44.716 45.100 -0.027 0.000 0.791 113 G HN 0.200 nan 8.290 nan 0.000 0.537 114 F N 0.828 120.824 119.950 0.078 0.000 2.370 114 F HA 0.442 4.970 4.527 0.000 0.000 0.319 114 F C -1.603 174.226 175.800 0.048 0.000 1.129 114 F CA -3.644 54.396 58.000 0.066 0.000 1.109 114 F CB 0.519 39.564 39.000 0.075 0.000 1.262 114 F HN -0.143 nan 8.300 nan 0.000 0.534 115 P HA 0.004 nan 4.420 nan 0.000 0.269 115 P C 0.477 177.851 177.300 0.124 0.000 1.217 115 P CA 0.059 63.237 63.100 0.131 0.000 0.783 115 P CB 0.769 32.514 31.700 0.075 0.000 0.898 116 E N 0.990 121.240 120.200 0.084 0.000 2.072 116 E HA -0.160 4.190 4.350 0.001 0.000 0.191 116 E C 2.010 178.648 176.600 0.063 0.000 0.985 116 E CA 1.785 58.228 56.400 0.071 0.000 0.801 116 E CB -0.698 29.033 29.700 0.051 0.000 0.750 116 E HN 0.361 nan 8.360 nan 0.000 0.452 117 S N -0.632 115.097 115.700 0.048 0.000 2.383 117 S HA -0.195 4.276 4.470 0.001 0.000 0.229 117 S C 2.007 176.629 174.600 0.036 0.000 1.030 117 S CA 1.592 59.812 58.200 0.034 0.000 1.002 117 S CB -0.334 62.878 63.200 0.020 0.000 0.829 117 S HN 0.474 nan 8.310 nan 0.000 0.467 118 M N 0.175 119.801 119.600 0.043 0.000 2.296 118 M HA -0.026 4.455 4.480 0.001 0.000 0.265 118 M C 1.801 178.157 176.300 0.094 0.000 1.064 118 M CA 1.337 56.659 55.300 0.036 0.000 1.109 118 M CB -0.108 32.483 32.600 -0.016 0.000 1.396 118 M HN 0.224 nan 8.290 nan 0.000 0.430 119 K N -0.770 119.705 120.400 0.125 0.000 2.097 119 K HA -0.073 4.248 4.320 0.001 0.000 0.205 119 K C 1.737 178.391 176.600 0.089 0.000 1.050 119 K CA 1.831 58.197 56.287 0.133 0.000 0.938 119 K CB -0.267 32.304 32.500 0.120 0.000 0.718 119 K HN 0.341 nan 8.250 nan 0.000 0.442 120 T N 1.482 116.075 114.554 0.066 0.000 2.652 120 T HA -0.179 4.172 4.350 0.001 0.000 0.267 120 T C 1.606 176.335 174.700 0.047 0.000 1.039 120 T CA 1.597 63.726 62.100 0.049 0.000 1.153 120 T CB -0.249 68.640 68.868 0.036 0.000 0.863 120 T HN 0.326 nan 8.240 nan 0.000 0.428 121 E N 0.772 120.998 120.200 0.044 0.000 2.085 121 E HA -0.059 4.292 4.350 0.001 0.000 0.194 121 E C 2.231 178.863 176.600 0.053 0.000 0.994 121 E CA 0.821 57.243 56.400 0.037 0.000 0.801 121 E CB -0.358 29.355 29.700 0.022 0.000 0.743 121 E HN 0.389 nan 8.360 nan 0.000 0.453 122 L N 0.919 122.186 121.223 0.072 0.000 2.187 122 L HA -0.222 4.119 4.340 0.001 0.000 0.213 122 L C 2.342 179.262 176.870 0.084 0.000 1.100 122 L CA 1.039 55.935 54.840 0.094 0.000 0.765 122 L CB -0.219 41.922 42.059 0.135 0.000 0.904 122 L HN 0.172 nan 8.230 nan 0.000 0.437 123 Q N -0.859 118.983 119.800 0.070 0.000 2.472 123 Q HA 0.012 4.353 4.340 0.001 0.000 0.208 123 Q C 0.496 176.527 176.000 0.051 0.000 0.958 123 Q CA 0.079 55.918 55.803 0.059 0.000 0.932 123 Q CB 0.380 29.148 28.738 0.051 0.000 1.007 123 Q HN 0.234 nan 8.270 nan 0.000 0.508 124 V N 2.532 122.477 119.914 0.051 0.000 2.614 124 V HA 0.017 4.138 4.120 0.001 0.000 0.291 124 V C -0.055 176.069 176.094 0.050 0.000 1.049 124 V CA -0.296 62.030 62.300 0.044 0.000 1.038 124 V CB 1.027 32.871 31.823 0.036 0.000 0.980 124 V HN 0.254 nan 8.190 nan 0.000 0.481 125 N N 5.138 123.865 118.700 0.045 0.000 2.408 125 N HA 0.293 5.034 4.740 0.001 0.000 0.257 125 N C 0.434 175.975 175.510 0.052 0.000 1.064 125 N CA 0.488 53.568 53.050 0.050 0.000 0.952 125 N CB 1.772 40.284 38.487 0.042 0.000 1.093 125 N HN 0.814 nan 8.380 nan 0.000 0.490 126 G N 1.804 110.643 108.800 0.065 0.000 2.992 126 G HA2 -0.024 3.937 3.960 0.001 0.000 0.195 126 G HA3 -0.024 3.937 3.960 0.001 0.000 0.195 126 G C -0.144 174.798 174.900 0.070 0.000 2.032 126 G CA -0.038 45.103 45.100 0.069 0.000 0.831 126 G HN 0.587 nan 8.290 nan 0.000 0.647 127 E N 0.526 120.778 120.200 0.086 0.000 2.104 127 E HA 0.433 4.783 4.350 0.001 0.000 0.278 127 E C -0.836 175.810 176.600 0.077 0.000 1.127 127 E CA -0.016 56.433 56.400 0.083 0.000 0.897 127 E CB 0.895 30.655 29.700 0.099 0.000 1.043 127 E HN -0.010 nan 8.360 nan 0.000 0.410 128 S N 3.861 119.598 115.700 0.062 0.000 2.468 128 S HA 0.569 5.040 4.470 0.001 0.000 0.190 128 S C -0.423 174.206 174.600 0.047 0.000 1.445 128 S CA -0.305 57.928 58.200 0.056 0.000 1.084 128 S CB 0.618 63.845 63.200 0.046 0.000 1.175 128 S HN 0.662 nan 8.310 nan 0.000 0.484 129 G N 1.271 110.102 108.800 0.051 0.000 2.591 129 G HA2 0.551 4.512 3.960 0.001 0.000 0.306 129 G HA3 0.551 4.512 3.960 0.001 0.000 0.306 129 G C -0.358 174.562 174.900 0.033 0.000 1.334 129 G CA -0.708 44.414 45.100 0.037 0.000 0.981 129 G HN 0.485 nan 8.290 nan 0.000 0.491 130 S N 0.855 116.565 115.700 0.018 0.000 2.603 130 S HA 0.400 4.871 4.470 0.001 0.000 0.268 130 S C 0.819 175.411 174.600 -0.012 0.000 1.317 130 S CA -0.366 57.838 58.200 0.007 0.000 1.012 130 S CB 0.821 64.022 63.200 0.001 0.000 0.926 130 S HN 0.840 nan 8.310 nan 0.000 0.539 131 R N -0.142 120.345 120.500 -0.021 0.000 3.301 131 R HA -0.119 4.222 4.340 0.001 0.000 0.249 131 R C -2.319 173.924 176.300 -0.095 0.000 0.964 131 R CA 0.611 56.680 56.100 -0.051 0.000 0.653 131 R CB -1.924 28.341 30.300 -0.059 0.000 1.043 131 R HN 0.643 nan 8.270 nan 0.000 0.454 132 P HA 0.094 nan 4.420 nan 0.000 0.280 132 P C -0.388 176.870 177.300 -0.070 0.000 1.272 132 P CA -0.459 62.600 63.100 -0.067 0.000 0.819 132 P CB 0.440 32.160 31.700 0.034 0.000 1.122 133 Y N -0.411 119.904 120.300 0.026 0.000 2.397 133 Y HA 0.407 4.958 4.550 0.002 0.000 0.335 133 Y C 1.056 176.941 175.900 -0.026 0.000 1.213 133 Y CA 0.369 58.470 58.100 0.002 0.000 1.391 133 Y CB 0.148 38.580 38.460 -0.048 0.000 1.293 133 Y HN 0.384 nan 8.280 nan 0.000 0.557 134 A N 3.416 126.326 122.820 0.151 0.000 2.393 134 A HA 0.820 5.141 4.320 0.001 0.000 0.306 134 A C -1.375 176.130 177.584 -0.132 0.000 1.050 134 A CA -0.630 51.401 52.037 -0.010 0.000 0.724 134 A CB 0.655 19.767 19.000 0.186 0.000 1.248 134 A HN 0.606 nan 8.150 nan 0.000 0.424 135 I N 1.346 121.762 120.570 -0.256 0.000 2.545 135 I HA 0.547 4.718 4.170 0.001 0.000 0.292 135 I C -0.625 175.439 176.117 -0.088 0.000 1.040 135 I CA -0.687 60.488 61.300 -0.208 0.000 1.068 135 I CB 2.315 40.058 38.000 -0.428 0.000 1.251 135 I HN 0.290 nan 8.210 nan 0.000 0.424 136 V N 6.588 126.445 119.914 -0.096 0.000 2.483 136 V HA 0.517 4.638 4.120 0.001 0.000 0.297 136 V C -0.364 175.657 176.094 -0.121 0.000 1.027 136 V CA -0.425 61.779 62.300 -0.160 0.000 0.855 136 V CB 1.731 33.333 31.823 -0.368 0.000 0.995 136 V HN 0.481 nan 8.190 nan 0.000 0.424 137 I N 7.167 127.696 120.570 -0.068 0.000 2.420 137 I HA 0.398 4.569 4.170 0.001 0.000 0.282 137 I C -2.574 173.458 176.117 -0.142 0.000 1.019 137 I CA -1.948 59.262 61.300 -0.150 0.000 1.130 137 I CB 2.539 40.406 38.000 -0.221 0.000 1.262 137 I HN 0.426 nan 8.210 nan 0.000 0.454 138 P HA 0.372 nan 4.420 nan 0.000 0.275 138 P C -0.732 176.552 177.300 -0.027 0.000 1.228 138 P CA -0.084 62.977 63.100 -0.066 0.000 0.786 138 P CB 0.981 32.645 31.700 -0.060 0.000 0.927 139 I N 1.799 122.418 120.570 0.082 0.000 2.582 139 I HA 0.407 4.577 4.170 0.001 0.000 0.292 139 I C -0.053 176.172 176.117 0.181 0.000 1.066 139 I CA -0.727 60.666 61.300 0.156 0.000 1.053 139 I CB 2.334 40.473 38.000 0.232 0.000 1.241 139 I HN 0.142 nan 8.210 nan 0.000 0.421 140 K N 5.844 126.334 120.400 0.150 0.000 2.426 140 K HA 0.460 4.781 4.320 0.001 0.000 0.254 140 K C -1.025 175.638 176.600 0.106 0.000 0.936 140 K CA -0.828 55.544 56.287 0.142 0.000 0.801 140 K CB 1.445 34.012 32.500 0.112 0.000 1.139 140 K HN 0.360 nan 8.250 nan 0.000 0.424 141 K N 2.105 122.576 120.400 0.118 0.000 2.098 141 K HA 0.124 4.445 4.320 0.001 0.000 0.257 141 K C -0.237 176.391 176.600 0.046 0.000 0.999 141 K CA -0.447 55.802 56.287 -0.063 0.000 0.924 141 K CB 0.972 33.235 32.500 -0.396 0.000 1.028 141 K HN 0.779 nan 8.250 nan 0.000 0.466 142 D N -0.653 119.752 120.400 0.009 0.000 2.383 142 D HA 0.203 4.844 4.640 0.001 0.000 0.248 142 D C 0.881 177.265 176.300 0.140 0.000 1.170 142 D CA -0.458 53.602 54.000 0.100 0.000 0.977 142 D CB 0.470 41.328 40.800 0.095 0.000 1.120 142 D HN 0.349 nan 8.370 nan 0.000 0.481 143 A N 0.434 123.376 122.820 0.203 0.000 1.883 143 A HA -0.250 4.071 4.320 0.001 0.000 0.217 143 A C 1.903 179.612 177.584 0.209 0.000 1.186 143 A CA 1.897 54.095 52.037 0.268 0.000 0.624 143 A CB -1.033 18.082 19.000 0.193 0.000 0.822 143 A HN 0.668 nan 8.150 nan 0.000 0.444 144 E N -0.866 119.440 120.200 0.177 0.000 2.130 144 E HA -0.228 4.123 4.350 0.001 0.000 0.196 144 E C 1.692 178.332 176.600 0.067 0.000 0.998 144 E CA 1.300 57.804 56.400 0.173 0.000 0.806 144 E CB -0.345 29.515 29.700 0.267 0.000 0.738 144 E HN 0.828 nan 8.360 nan 0.000 0.459 145 W N -0.075 121.064 121.300 -0.269 0.000 2.338 145 W HA -0.223 4.435 4.660 -0.003 0.000 0.304 145 W C 1.068 177.316 176.519 -0.452 0.000 1.212 145 W CA 1.321 58.279 57.345 -0.645 0.000 1.264 145 W CB -0.502 28.443 29.460 -0.859 0.000 1.142 145 W HN 0.197 nan 8.180 nan 0.000 0.512 146 W N 0.343 121.716 121.300 0.121 0.000 2.436 146 W HA 0.005 4.666 4.660 0.002 0.000 0.284 146 W C 2.711 179.200 176.519 -0.050 0.000 1.225 146 W CA 1.253 58.614 57.345 0.028 0.000 1.271 146 W CB -0.974 28.554 29.460 0.112 0.000 1.114 146 W HN -0.126 nan 8.180 nan 0.000 0.559 147 A N 0.459 123.367 122.820 0.146 0.000 2.067 147 A HA -0.008 4.313 4.320 0.001 0.000 0.219 147 A C 1.073 178.649 177.584 -0.013 0.000 1.158 147 A CA 0.525 52.608 52.037 0.076 0.000 0.661 147 A CB -0.878 18.168 19.000 0.076 0.000 0.801 147 A HN 0.139 nan 8.150 nan 0.000 0.452 148 L N 1.281 122.430 121.223 -0.122 0.000 2.483 148 L HA 0.099 4.440 4.340 0.001 0.000 0.275 148 L C 0.425 177.210 176.870 -0.143 0.000 1.220 148 L CA -0.496 54.233 54.840 -0.185 0.000 0.833 148 L CB 0.205 42.035 42.059 -0.381 0.000 1.102 148 L HN 0.508 nan 8.230 nan 0.000 0.490 149 D N 0.680 121.016 120.400 -0.106 0.000 2.383 149 D HA 0.009 4.650 4.640 0.001 0.000 0.248 149 D C 0.546 176.798 176.300 -0.080 0.000 1.170 149 D CA -0.561 53.400 54.000 -0.065 0.000 0.977 149 D CB 0.705 41.482 40.800 -0.037 0.000 1.120 149 D HN 0.433 nan 8.370 nan 0.000 0.481 150 Q N -0.155 119.631 119.800 -0.024 0.000 2.135 150 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 150 Q C 1.805 177.818 176.000 0.021 0.000 0.981 150 Q CA 2.096 57.913 55.803 0.023 0.000 0.856 150 Q CB -0.226 28.536 28.738 0.040 0.000 0.902 150 Q HN 0.732 nan 8.270 nan 0.000 0.425 151 E N -1.157 119.043 120.200 0.000 0.000 2.110 151 E HA -0.194 4.157 4.350 0.001 0.000 0.193 151 E C 1.708 178.293 176.600 -0.024 0.000 0.988 151 E CA 0.956 57.360 56.400 0.006 0.000 0.804 151 E CB -0.198 29.505 29.700 0.004 0.000 0.745 151 E HN 0.469 nan 8.360 nan 0.000 0.458 152 A N 1.141 123.917 122.820 -0.074 0.000 1.873 152 A HA -0.153 4.168 4.320 0.001 0.000 0.215 152 A C 2.171 179.633 177.584 -0.204 0.000 1.186 152 A CA 1.357 53.323 52.037 -0.117 0.000 0.616 152 A CB -0.397 18.518 19.000 -0.141 0.000 0.823 152 A HN 0.145 nan 8.150 nan 0.000 0.442 153 R N -1.093 119.211 120.500 -0.327 0.000 2.075 153 R HA -0.073 4.268 4.340 0.001 0.000 0.232 153 R C 2.316 178.379 176.300 -0.396 0.000 1.126 153 R CA 1.730 57.483 56.100 -0.579 0.000 0.963 153 R CB -0.619 29.250 30.300 -0.719 0.000 0.858 153 R HN 0.536 nan 8.270 nan 0.000 0.435 154 T N 0.886 115.361 114.554 -0.132 0.000 2.684 154 T HA -0.193 4.158 4.350 0.001 0.000 0.267 154 T C 1.887 176.650 174.700 0.105 0.000 1.036 154 T CA 1.525 63.653 62.100 0.046 0.000 1.148 154 T CB -0.282 68.696 68.868 0.183 0.000 0.863 154 T HN 0.387 nan 8.240 nan 0.000 0.436 155 A N 1.136 123.985 122.820 0.047 0.000 1.883 155 A HA -0.035 4.286 4.320 0.001 0.000 0.217 155 A C 2.321 179.935 177.584 0.050 0.000 1.186 155 A CA 1.358 53.429 52.037 0.057 0.000 0.624 155 A CB -0.874 18.139 19.000 0.022 0.000 0.822 155 A HN 0.488 nan 8.150 nan 0.000 0.444 156 L N -1.418 119.816 121.223 0.019 0.000 2.093 156 L HA -0.167 4.174 4.340 0.001 0.000 0.208 156 L C 2.697 179.638 176.870 0.118 0.000 1.085 156 L CA 0.853 55.745 54.840 0.087 0.000 0.755 156 L CB -0.416 41.739 42.059 0.160 0.000 0.904 156 L HN 0.297 nan 8.230 nan 0.000 0.435 157 M N -0.702 118.946 119.600 0.080 0.000 2.175 157 M HA -0.204 4.277 4.480 0.001 0.000 0.264 157 M C 2.190 178.604 176.300 0.190 0.000 1.063 157 M CA 1.435 56.818 55.300 0.139 0.000 1.119 157 M CB -1.080 31.527 32.600 0.012 0.000 1.377 157 M HN 0.293 nan 8.290 nan 0.000 0.415 158 Q N 0.040 119.909 119.800 0.114 0.000 2.124 158 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 158 Q C 2.000 177.866 176.000 -0.224 0.000 0.977 158 Q CA 1.603 57.179 55.803 -0.379 0.000 0.850 158 Q CB -0.017 28.605 28.738 -0.195 0.000 0.901 158 Q HN 0.586 nan 8.270 nan 0.000 0.429 159 E N -0.742 119.424 120.200 -0.056 0.000 2.077 159 E HA -0.269 4.081 4.350 0.001 0.000 0.193 159 E C 1.891 178.477 176.600 -0.023 0.000 0.989 159 E CA 1.348 57.727 56.400 -0.036 0.000 0.800 159 E CB -0.136 29.570 29.700 0.010 0.000 0.746 159 E HN 0.455 nan 8.360 nan 0.000 0.452 160 H N -0.050 118.982 119.070 -0.063 0.000 2.289 160 H HA -0.113 4.444 4.556 0.001 0.000 0.296 160 H C 2.014 177.299 175.328 -0.070 0.000 1.091 160 H CA 2.775 58.790 56.048 -0.055 0.000 1.274 160 H CB -0.439 29.311 29.762 -0.019 0.000 1.364 160 H HN 0.053 nan 8.280 nan 0.000 0.490 161 T N -0.091 114.417 114.554 -0.076 0.000 2.684 161 T HA -0.223 4.128 4.350 0.001 0.000 0.267 161 T C 1.967 176.556 174.700 -0.186 0.000 1.036 161 T CA 1.600 63.609 62.100 -0.150 0.000 1.148 161 T CB -0.364 68.378 68.868 -0.211 0.000 0.863 161 T HN 0.330 nan 8.240 nan 0.000 0.436 162 Q N 1.295 120.978 119.800 -0.195 0.000 2.084 162 Q HA 0.010 4.351 4.340 0.001 0.000 0.202 162 Q C 2.327 178.262 176.000 -0.109 0.000 0.978 162 Q CA 1.804 57.521 55.803 -0.143 0.000 0.844 162 Q CB -0.726 27.932 28.738 -0.134 0.000 0.898 162 Q HN 0.514 nan 8.270 nan 0.000 0.426 163 A N -0.124 122.617 122.820 -0.132 0.000 1.940 163 A HA -0.069 4.252 4.320 0.001 0.000 0.219 163 A C 2.139 179.669 177.584 -0.090 0.000 1.176 163 A CA 1.940 53.903 52.037 -0.122 0.000 0.631 163 A CB -0.868 18.027 19.000 -0.176 0.000 0.814 163 A HN 0.509 nan 8.150 nan 0.000 0.446 164 A N -1.246 121.483 122.820 -0.151 0.000 2.169 164 A HA 0.402 4.723 4.320 0.001 0.000 0.210 164 A C 1.933 179.556 177.584 0.064 0.000 1.168 164 A CA 0.328 52.307 52.037 -0.097 0.000 0.813 164 A CB -0.308 18.531 19.000 -0.268 0.000 0.861 164 A HN 0.401 nan 8.150 nan 0.000 0.481 165 L N 0.068 121.301 121.223 0.016 0.000 2.012 165 L HA -0.132 4.209 4.340 0.001 0.000 0.210 165 L C -0.531 176.359 176.870 0.033 0.000 1.073 165 L CA 1.599 56.455 54.840 0.026 0.000 0.748 165 L CB -1.331 40.723 42.059 -0.009 0.000 0.891 165 L HN 0.223 nan 8.230 nan 0.000 0.431 166 P HA -0.210 nan 4.420 nan 0.000 0.218 166 P C 0.860 178.036 177.300 -0.207 0.000 1.146 166 P CA 1.599 64.617 63.100 -0.138 0.000 0.813 166 P CB -0.104 31.443 31.700 -0.254 0.000 0.778 167 Y N -1.779 118.497 120.300 -0.040 0.000 2.511 167 Y HA 0.116 4.668 4.550 0.002 0.000 0.279 167 Y C 2.167 178.078 175.900 0.019 0.000 1.157 167 Y CA 0.079 58.166 58.100 -0.023 0.000 1.300 167 Y CB -0.816 37.606 38.460 -0.063 0.000 1.052 167 Y HN -0.133 nan 8.280 nan 0.000 0.529 168 L N -0.146 121.159 121.223 0.136 0.000 2.187 168 L HA -0.252 4.089 4.340 0.001 0.000 0.213 168 L C 2.326 179.251 176.870 0.091 0.000 1.100 168 L CA 1.286 56.196 54.840 0.117 0.000 0.765 168 L CB -0.269 41.845 42.059 0.092 0.000 0.904 168 L HN 0.204 nan 8.230 nan 0.000 0.437 169 K N -0.383 120.048 120.400 0.052 0.000 2.032 169 K HA -0.172 4.148 4.320 0.001 0.000 0.209 169 K C 1.843 178.479 176.600 0.060 0.000 1.048 169 K CA 2.097 58.407 56.287 0.037 0.000 0.927 169 K CB -0.252 32.247 32.500 -0.001 0.000 0.712 169 K HN 0.447 nan 8.250 nan 0.000 0.441 170 T N -2.737 111.863 114.554 0.078 0.000 3.044 170 T HA 0.216 4.567 4.350 0.001 0.000 0.260 170 T C 0.287 175.074 174.700 0.144 0.000 1.019 170 T CA -0.430 61.729 62.100 0.099 0.000 0.921 170 T CB 0.462 69.383 68.868 0.088 0.000 1.053 170 T HN -0.206 nan 8.240 nan 0.000 0.533 171 V N 1.500 121.519 119.914 0.175 0.000 2.525 171 V HA 0.492 4.613 4.120 0.001 0.000 0.299 171 V C -0.342 175.891 176.094 0.230 0.000 1.034 171 V CA -1.298 61.136 62.300 0.223 0.000 0.863 171 V CB 1.914 33.909 31.823 0.287 0.000 0.999 171 V HN 0.294 nan 8.190 nan 0.000 0.423 172 K N 4.639 125.166 120.400 0.212 0.000 2.118 172 K HA 0.644 4.965 4.320 0.001 0.000 0.264 172 K C -0.304 176.443 176.600 0.245 0.000 1.000 172 K CA -0.588 55.819 56.287 0.199 0.000 0.929 172 K CB 0.996 33.591 32.500 0.157 0.000 1.021 172 K HN 0.820 nan 8.250 nan 0.000 0.463 173 K N 1.785 122.298 120.400 0.189 0.000 2.508 173 K HA 0.477 4.798 4.320 0.001 0.000 0.260 173 K C -1.622 175.004 176.600 0.043 0.000 0.949 173 K CA -1.143 55.196 56.287 0.086 0.000 0.834 173 K CB 2.144 34.774 32.500 0.217 0.000 1.365 173 K HN 0.443 nan 8.250 nan 0.000 0.437 174 K N 1.783 122.149 120.400 -0.056 0.000 2.557 174 K HA 0.374 4.695 4.320 0.001 0.000 0.261 174 K C -2.150 174.371 176.600 -0.133 0.000 0.932 174 K CA -0.907 55.355 56.287 -0.041 0.000 0.829 174 K CB 1.830 34.367 32.500 0.060 0.000 1.358 174 K HN 0.568 nan 8.250 nan 0.000 0.430 175 L N 4.104 125.188 121.223 -0.231 0.000 2.341 175 L HA 0.557 4.898 4.340 0.001 0.000 0.278 175 L C -1.958 174.720 176.870 -0.320 0.000 1.005 175 L CA -0.218 54.516 54.840 -0.178 0.000 0.818 175 L CB 1.022 42.999 42.059 -0.136 0.000 1.259 175 L HN 0.591 nan 8.230 nan 0.000 0.418 176 Y N 2.867 123.177 120.300 0.017 0.000 2.409 176 Y HA 0.479 5.030 4.550 0.001 0.000 0.343 176 Y C -0.520 175.395 175.900 0.026 0.000 0.973 176 Y CA -0.511 57.637 58.100 0.080 0.000 1.064 176 Y CB 1.463 40.038 38.460 0.190 0.000 1.207 176 Y HN 0.572 nan 8.280 nan 0.000 0.452 177 H N 0.368 119.623 119.070 0.309 0.000 2.761 177 H HA 0.229 4.785 4.556 0.001 0.000 0.284 177 H C 0.584 175.984 175.328 0.120 0.000 1.105 177 H CA -0.063 56.110 56.048 0.208 0.000 1.352 177 H CB 1.541 31.395 29.762 0.153 0.000 1.423 177 H HN 0.674 nan 8.280 nan 0.000 0.464 178 S N 2.043 117.808 115.700 0.108 0.000 2.502 178 S HA 0.019 4.490 4.470 0.001 0.000 0.215 178 S C 0.460 175.086 174.600 0.045 0.000 1.009 178 S CA -0.224 58.039 58.200 0.105 0.000 0.908 178 S CB 0.249 63.502 63.200 0.089 0.000 0.801 178 S HN 0.669 nan 8.310 nan 0.000 0.505 179 T N 1.804 116.333 114.554 -0.041 0.000 2.905 179 T HA 0.378 4.729 4.350 0.001 0.000 0.299 179 T C 1.323 176.015 174.700 -0.014 0.000 1.024 179 T CA 0.952 63.017 62.100 -0.059 0.000 1.151 179 T CB 0.382 69.168 68.868 -0.137 0.000 0.987 179 T HN 0.657 nan 8.240 nan 0.000 0.535 180 G N 2.065 110.859 108.800 -0.010 0.000 2.225 180 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 180 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 180 G C 0.708 175.624 174.900 0.027 0.000 0.988 180 G CA 0.296 45.396 45.100 0.000 0.000 0.625 180 G HN 0.664 nan 8.290 nan 0.000 0.527 181 L N 0.399 121.657 121.223 0.059 0.000 2.590 181 L HA 0.400 4.741 4.340 0.001 0.000 0.227 181 L C 1.045 177.988 176.870 0.121 0.000 1.099 181 L CA 0.836 55.727 54.840 0.085 0.000 0.872 181 L CB 0.035 42.183 42.059 0.148 0.000 1.088 181 L HN 0.570 nan 8.230 nan 0.000 0.479 182 D N -3.710 116.746 120.400 0.093 0.000 3.435 182 D HA 0.035 4.676 4.640 0.001 0.000 0.352 182 D C -0.476 175.851 176.300 0.046 0.000 1.460 182 D CA -0.554 53.495 54.000 0.081 0.000 0.935 182 D CB 0.069 40.932 40.800 0.106 0.000 1.468 182 D HN -0.316 nan 8.370 nan 0.000 0.573 183 D N -0.516 119.906 120.400 0.036 0.000 2.358 183 D HA 0.246 4.887 4.640 0.001 0.000 0.224 183 D C 0.123 176.444 176.300 0.035 0.000 1.123 183 D CA 0.265 54.283 54.000 0.030 0.000 0.833 183 D CB 0.553 41.367 40.800 0.023 0.000 0.946 183 D HN 0.391 nan 8.370 nan 0.000 0.505 184 V N -3.143 116.791 119.914 0.034 0.000 3.001 184 V HA 0.456 4.577 4.120 0.001 0.000 0.314 184 V C 0.460 176.558 176.094 0.006 0.000 1.099 184 V CA -0.767 61.556 62.300 0.039 0.000 0.989 184 V CB 2.835 34.683 31.823 0.041 0.000 1.040 184 V HN -0.330 nan 8.190 nan 0.000 0.434 185 D N 0.658 121.047 120.400 -0.019 0.000 2.216 185 D HA 0.233 4.874 4.640 0.001 0.000 0.208 185 D C -0.097 175.865 176.300 -0.564 0.000 0.960 185 D CA 1.687 55.533 54.000 -0.256 0.000 0.861 185 D CB 0.291 40.975 40.800 -0.194 0.000 0.985 185 D HN 0.551 nan 8.370 nan 0.000 0.493 186 F N -0.341 119.675 119.950 0.110 0.000 2.613 186 F HA 0.491 5.018 4.527 -0.000 0.000 0.314 186 F C -0.343 175.484 175.800 0.045 0.000 1.075 186 F CA -1.085 56.955 58.000 0.066 0.000 0.945 186 F CB 1.717 40.729 39.000 0.021 0.000 1.310 186 F HN -0.395 nan 8.300 nan 0.000 0.467 187 I N 1.295 122.016 120.570 0.251 0.000 2.418 187 I HA 0.418 4.589 4.170 0.001 0.000 0.287 187 I C -0.425 175.783 176.117 0.152 0.000 1.008 187 I CA -0.592 60.770 61.300 0.105 0.000 1.104 187 I CB 2.054 40.054 38.000 0.001 0.000 1.264 187 I HN 0.658 nan 8.210 nan 0.000 0.438 188 T N 2.533 117.105 114.554 0.030 0.000 2.867 188 T HA 0.590 4.941 4.350 0.001 0.000 0.282 188 T C -0.939 173.642 174.700 -0.199 0.000 1.000 188 T CA -0.666 61.395 62.100 -0.064 0.000 1.042 188 T CB 1.566 70.476 68.868 0.071 0.000 0.973 188 T HN 0.464 nan 8.240 nan 0.000 0.465 189 Y N 2.335 122.288 120.300 -0.577 0.000 2.457 189 Y HA 0.672 5.222 4.550 0.001 0.000 0.343 189 Y C -2.296 173.179 175.900 -0.709 0.000 0.994 189 Y CA -1.958 55.893 58.100 -0.414 0.000 1.031 189 Y CB 1.633 40.143 38.460 0.083 0.000 1.246 189 Y HN 0.745 nan 8.280 nan 0.000 0.449 190 F N 2.985 122.546 119.950 -0.648 0.000 2.591 190 F HA 0.528 5.055 4.527 0.001 0.000 0.309 190 F C -0.827 174.606 175.800 -0.612 0.000 1.098 190 F CA -0.909 56.821 58.000 -0.450 0.000 0.937 190 F CB 2.370 41.236 39.000 -0.224 0.000 1.250 190 F HN 0.407 nan 8.300 nan 0.000 0.447 191 E N 0.760 120.884 120.200 -0.126 0.000 2.222 191 E HA 0.670 5.021 4.350 0.001 0.000 0.267 191 E C -1.067 175.569 176.600 0.061 0.000 0.884 191 E CA -0.887 55.487 56.400 -0.042 0.000 0.764 191 E CB 2.729 32.455 29.700 0.044 0.000 1.169 191 E HN 0.510 nan 8.360 nan 0.000 0.413 192 T N 1.084 115.682 114.554 0.073 0.000 2.932 192 T HA 0.127 4.478 4.350 0.001 0.000 0.318 192 T C -0.206 174.600 174.700 0.177 0.000 1.265 192 T CA -0.530 61.644 62.100 0.123 0.000 1.036 192 T CB 1.320 70.261 68.868 0.121 0.000 1.209 192 T HN 0.425 nan 8.240 nan 0.000 0.484 193 E N 1.861 122.156 120.200 0.157 0.000 2.400 193 E HA 0.123 4.474 4.350 0.001 0.000 0.195 193 E C 0.306 177.053 176.600 0.244 0.000 1.012 193 E CA 0.337 56.836 56.400 0.165 0.000 0.875 193 E CB 0.515 30.267 29.700 0.087 0.000 0.859 193 E HN 0.369 nan 8.360 nan 0.000 0.498 194 R N 1.329 121.947 120.500 0.196 0.000 2.335 194 R HA 0.335 4.676 4.340 0.001 0.000 0.302 194 R C 1.203 177.586 176.300 0.138 0.000 1.147 194 R CA -0.174 56.022 56.100 0.160 0.000 1.111 194 R CB 0.884 31.258 30.300 0.124 0.000 1.122 194 R HN 0.000 nan 8.270 nan 0.000 0.557 195 L N 1.387 122.642 121.223 0.054 0.000 2.131 195 L HA -0.213 4.128 4.340 0.001 0.000 0.210 195 L C 2.315 179.239 176.870 0.091 0.000 1.092 195 L CA 1.537 56.367 54.840 -0.018 0.000 0.759 195 L CB -0.129 41.763 42.059 -0.279 0.000 0.903 195 L HN 0.634 nan 8.230 nan 0.000 0.435 196 E N 0.345 120.588 120.200 0.072 0.000 2.118 196 E HA -0.255 4.096 4.350 0.001 0.000 0.195 196 E C 1.607 178.309 176.600 0.170 0.000 0.992 196 E CA 1.629 58.093 56.400 0.106 0.000 0.804 196 E CB 0.150 29.891 29.700 0.069 0.000 0.741 196 E HN 0.398 nan 8.360 nan 0.000 0.458 197 D N -0.245 120.259 120.400 0.173 0.000 2.117 197 D HA -0.161 4.480 4.640 0.001 0.000 0.198 197 D C 1.563 177.979 176.300 0.194 0.000 0.982 197 D CA 0.798 54.937 54.000 0.232 0.000 0.828 197 D CB -0.437 40.501 40.800 0.229 0.000 0.967 197 D HN 0.232 nan 8.370 nan 0.000 0.464 198 F N 0.920 120.879 119.950 0.015 0.000 2.171 198 F HA -0.198 4.330 4.527 0.002 0.000 0.300 198 F C 2.358 178.065 175.800 -0.154 0.000 1.090 198 F CA 1.508 59.439 58.000 -0.115 0.000 1.293 198 F CB -0.287 38.640 39.000 -0.121 0.000 1.013 198 F HN 0.028 nan 8.300 nan 0.000 0.486 199 H N 0.404 119.413 119.070 -0.101 0.000 2.290 199 H HA -0.170 4.387 4.556 0.002 0.000 0.298 199 H C 1.986 177.149 175.328 -0.275 0.000 1.087 199 H CA 2.480 58.423 56.048 -0.174 0.000 1.291 199 H CB -0.605 29.121 29.762 -0.059 0.000 1.369 199 H HN 0.151 nan 8.280 nan 0.000 0.492 200 N N 0.195 118.712 118.700 -0.306 0.000 2.309 200 N HA -0.111 4.630 4.740 0.001 0.000 0.182 200 N C 2.000 177.099 175.510 -0.684 0.000 1.018 200 N CA 0.999 53.845 53.050 -0.340 0.000 0.876 200 N CB -0.371 38.159 38.487 0.071 0.000 0.972 200 N HN 0.378 nan 8.380 nan 0.000 0.434 201 L N 0.764 121.361 121.223 -1.043 0.000 2.005 201 L HA -0.033 4.308 4.340 0.001 0.000 0.207 201 L C 1.904 178.223 176.870 -0.917 0.000 1.072 201 L CA 1.327 55.310 54.840 -1.428 0.000 0.744 201 L CB -0.669 40.678 42.059 -1.187 0.000 0.895 201 L HN -0.123 nan 8.230 nan 0.000 0.433 202 V N 0.158 119.547 119.914 -0.874 0.000 2.490 202 V HA -0.242 3.879 4.120 0.001 0.000 0.250 202 V C 2.796 178.537 176.094 -0.589 0.000 1.061 202 V CA 1.818 63.720 62.300 -0.664 0.000 1.064 202 V CB -0.960 30.518 31.823 -0.574 0.000 0.670 202 V HN 0.502 nan 8.190 nan 0.000 0.461 203 R N 1.350 121.488 120.500 -0.603 0.000 2.075 203 R HA -0.018 4.323 4.340 0.001 0.000 0.232 203 R C 2.182 178.209 176.300 -0.455 0.000 1.126 203 R CA 1.852 57.639 56.100 -0.521 0.000 0.963 203 R CB -1.080 28.904 30.300 -0.527 0.000 0.858 203 R HN 0.405 nan 8.270 nan 0.000 0.435 204 A N 0.666 123.220 122.820 -0.444 0.000 1.908 204 A HA -0.093 4.228 4.320 0.001 0.000 0.218 204 A C 2.211 179.582 177.584 -0.356 0.000 1.181 204 A CA 1.649 53.481 52.037 -0.342 0.000 0.627 204 A CB -0.629 18.185 19.000 -0.310 0.000 0.818 204 A HN 0.363 nan 8.150 nan 0.000 0.445 205 L N -1.175 119.786 121.223 -0.435 0.000 2.313 205 L HA -0.137 4.204 4.340 0.001 0.000 0.214 205 L C 2.455 179.008 176.870 -0.529 0.000 1.119 205 L CA 0.851 55.467 54.840 -0.374 0.000 0.809 205 L CB -0.593 41.283 42.059 -0.304 0.000 0.933 205 L HN 0.455 nan 8.230 nan 0.000 0.449 206 Q N -0.034 119.265 119.800 -0.835 0.000 2.437 206 Q HA -0.136 4.205 4.340 0.001 0.000 0.210 206 Q C 1.754 177.370 176.000 -0.641 0.000 0.972 206 Q CA 0.770 55.728 55.803 -1.408 0.000 0.903 206 Q CB 0.126 28.105 28.738 -1.265 0.000 0.967 206 Q HN 0.583 nan 8.270 nan 0.000 0.486 207 Q N -0.201 119.377 119.800 -0.369 0.000 2.384 207 Q HA 0.072 4.413 4.340 0.001 0.000 0.207 207 Q C 0.838 176.778 176.000 -0.100 0.000 0.904 207 Q CA 0.197 55.885 55.803 -0.191 0.000 0.933 207 Q CB 0.423 29.058 28.738 -0.171 0.000 1.077 207 Q HN 0.250 nan 8.270 nan 0.000 0.522 208 V N -0.704 119.158 119.914 -0.086 0.000 2.732 208 V HA 0.152 4.273 4.120 0.001 0.000 0.297 208 V C 1.286 177.416 176.094 0.059 0.000 1.060 208 V CA -0.633 61.662 62.300 -0.008 0.000 1.038 208 V CB 1.080 32.909 31.823 0.010 0.000 1.003 208 V HN 0.005 nan 8.190 nan 0.000 0.481 209 K N 1.282 121.724 120.400 0.069 0.000 2.113 209 K HA -0.212 4.108 4.320 0.001 0.000 0.208 209 K C 1.956 178.656 176.600 0.167 0.000 1.047 209 K CA 1.891 58.237 56.287 0.099 0.000 0.928 209 K CB -0.197 32.363 32.500 0.100 0.000 0.716 209 K HN 0.926 nan 8.250 nan 0.000 0.446 210 E N 0.996 121.312 120.200 0.193 0.000 2.171 210 E HA -0.231 4.119 4.350 0.001 0.000 0.197 210 E C 1.816 178.471 176.600 0.091 0.000 0.997 210 E CA 1.056 57.580 56.400 0.205 0.000 0.810 210 E CB -0.156 29.598 29.700 0.091 0.000 0.738 210 E HN 0.280 nan 8.360 nan 0.000 0.467 211 F N 2.784 122.680 119.950 -0.089 0.000 2.171 211 F HA -0.164 4.364 4.527 0.003 0.000 0.300 211 F C 2.431 178.117 175.800 -0.190 0.000 1.090 211 F CA 2.086 59.971 58.000 -0.192 0.000 1.293 211 F CB -0.333 38.530 39.000 -0.228 0.000 1.013 211 F HN 0.027 nan 8.300 nan 0.000 0.486 212 R N -0.755 119.597 120.500 -0.246 0.000 2.328 212 R HA -0.132 4.209 4.340 0.001 0.000 0.207 212 R C 1.000 177.033 176.300 -0.445 0.000 1.056 212 R CA 1.567 57.424 56.100 -0.405 0.000 1.016 212 R CB -1.183 28.952 30.300 -0.276 0.000 0.872 212 R HN 0.411 nan 8.270 nan 0.000 0.471 213 H N 0.400 119.324 119.070 -0.244 0.000 2.539 213 H HA 0.187 4.745 4.556 0.003 0.000 0.269 213 H C -0.265 174.883 175.328 -0.301 0.000 0.980 213 H CA -0.172 55.752 56.048 -0.206 0.000 1.152 213 H CB 0.273 29.972 29.762 -0.105 0.000 1.407 213 H HN 0.169 nan 8.280 nan 0.000 0.564 214 N N 1.845 120.369 118.700 -0.293 0.000 2.555 214 N HA 0.004 4.745 4.740 0.001 0.000 0.244 214 N C 1.481 176.898 175.510 -0.154 0.000 1.114 214 N CA 0.028 52.948 53.050 -0.217 0.000 0.963 214 N CB 0.909 39.250 38.487 -0.243 0.000 1.276 214 N HN 0.299 nan 8.380 nan 0.000 0.510 215 R N 1.623 122.086 120.500 -0.061 0.000 2.120 215 R HA 0.007 4.348 4.340 0.001 0.000 0.234 215 R C 0.167 176.481 176.300 0.023 0.000 1.123 215 R CA 1.028 57.115 56.100 -0.021 0.000 0.975 215 R CB 0.361 30.675 30.300 0.023 0.000 0.866 215 R HN 0.364 nan 8.270 nan 0.000 0.446 216 R N -0.080 120.462 120.500 0.070 0.000 2.476 216 R HA 0.155 4.496 4.340 0.001 0.000 0.305 216 R C -2.004 174.419 176.300 0.206 0.000 0.965 216 R CA -0.443 55.733 56.100 0.125 0.000 0.867 216 R CB 0.945 31.304 30.300 0.098 0.000 1.176 216 R HN -0.033 nan 8.270 nan 0.000 0.447 217 F N 5.309 125.302 119.950 0.072 0.000 2.552 217 F HA 0.486 5.015 4.527 0.003 0.000 0.369 217 F C 0.356 176.192 175.800 0.059 0.000 1.112 217 F CA 0.666 58.705 58.000 0.065 0.000 1.129 217 F CB 1.189 40.221 39.000 0.053 0.000 1.360 217 F HN 0.867 nan 8.300 nan 0.000 0.473 218 G N 3.222 111.853 108.800 -0.281 0.000 2.516 218 G HA2 -0.131 3.830 3.960 0.001 0.000 0.220 218 G HA3 -0.131 3.830 3.960 0.001 0.000 0.220 218 G C -0.429 174.420 174.900 -0.084 0.000 1.165 218 G CA -0.278 44.649 45.100 -0.288 0.000 1.013 218 G HN 0.974 nan 8.290 nan 0.000 0.590 219 H N 0.147 119.188 119.070 -0.048 0.000 2.702 219 H HA -0.105 4.452 4.556 0.001 0.000 0.328 219 H C -2.261 173.041 175.328 -0.044 0.000 1.111 219 H CA 1.482 57.514 56.048 -0.027 0.000 1.109 219 H CB -1.895 27.863 29.762 -0.007 0.000 1.606 219 H HN 0.632 nan 8.280 nan 0.000 0.399 220 P HA 0.293 nan 4.420 nan 0.000 0.289 220 P C -0.192 177.037 177.300 -0.118 0.000 1.293 220 P CA -0.590 62.479 63.100 -0.052 0.000 0.897 220 P CB 1.228 32.912 31.700 -0.028 0.000 1.166 221 T N 1.765 116.237 114.554 -0.137 0.000 2.727 221 T HA 0.404 4.755 4.350 0.001 0.000 0.298 221 T C 0.180 174.829 174.700 -0.086 0.000 0.942 221 T CA -0.289 61.736 62.100 -0.126 0.000 0.997 221 T CB -0.312 68.489 68.868 -0.113 0.000 0.917 221 T HN 0.166 nan 8.240 nan 0.000 0.487 222 L N 4.242 125.409 121.223 -0.093 0.000 2.275 222 L HA 0.592 4.932 4.340 0.001 0.000 0.288 222 L C -0.425 176.401 176.870 -0.074 0.000 1.046 222 L CA -0.912 53.882 54.840 -0.077 0.000 0.805 222 L CB 1.124 43.124 42.059 -0.099 0.000 1.193 222 L HN 0.415 nan 8.230 nan 0.000 0.426 223 L N 3.222 124.418 121.223 -0.044 0.000 2.385 223 L HA 0.972 5.313 4.340 0.001 0.000 0.273 223 L C -0.205 176.683 176.870 0.029 0.000 0.990 223 L CA 0.227 55.046 54.840 -0.035 0.000 0.821 223 L CB 1.775 43.805 42.059 -0.049 0.000 1.279 223 L HN 0.574 nan 8.230 nan 0.000 0.412 224 G N 1.409 110.260 108.800 0.085 0.000 2.619 224 G HA2 0.589 4.550 3.960 0.001 0.000 0.305 224 G HA3 0.589 4.550 3.960 0.001 0.000 0.305 224 G C -1.504 173.548 174.900 0.253 0.000 1.330 224 G CA -0.050 45.151 45.100 0.169 0.000 0.789 224 G HN 0.674 nan 8.290 nan 0.000 0.487 225 T N -1.419 113.273 114.554 0.229 0.000 2.812 225 T HA 0.638 4.988 4.350 0.001 0.000 0.282 225 T C 0.177 174.980 174.700 0.172 0.000 0.990 225 T CA -0.598 61.589 62.100 0.146 0.000 0.960 225 T CB 1.656 70.546 68.868 0.036 0.000 0.948 225 T HN 0.491 nan 8.240 nan 0.000 0.438 226 M N 3.142 122.828 119.600 0.143 0.000 2.228 226 M HA 0.393 4.874 4.480 0.001 0.000 0.351 226 M C 0.026 176.298 176.300 -0.047 0.000 1.233 226 M CA 0.311 55.615 55.300 0.007 0.000 1.129 226 M CB 0.948 33.562 32.600 0.024 0.000 1.604 226 M HN 0.992 nan 8.290 nan 0.000 0.457 227 S N 5.710 121.351 115.700 -0.098 0.000 2.556 227 S HA 0.599 5.070 4.470 0.001 0.000 0.280 227 S C -2.900 171.672 174.600 -0.047 0.000 1.141 227 S CA -1.111 57.064 58.200 -0.042 0.000 0.883 227 S CB 1.827 65.030 63.200 0.005 0.000 1.103 227 S HN 0.409 nan 8.310 nan 0.000 0.453 228 P HA 0.160 nan 4.420 nan 0.000 0.269 228 P C 0.978 178.296 177.300 0.031 0.000 1.209 228 P CA -0.515 62.583 63.100 -0.004 0.000 0.776 228 P CB 0.399 32.102 31.700 0.004 0.000 0.876 229 L N 2.934 124.187 121.223 0.050 0.000 2.043 229 L HA -0.224 4.117 4.340 0.001 0.000 0.212 229 L C 1.302 178.230 176.870 0.097 0.000 1.075 229 L CA 2.156 57.057 54.840 0.102 0.000 0.752 229 L CB -1.281 40.850 42.059 0.119 0.000 0.891 229 L HN 0.296 nan 8.230 nan 0.000 0.432 230 D N -0.445 119.999 120.400 0.074 0.000 2.104 230 D HA -0.228 4.413 4.640 0.001 0.000 0.194 230 D C 1.977 178.323 176.300 0.078 0.000 0.994 230 D CA 1.724 55.768 54.000 0.074 0.000 0.830 230 D CB -0.420 40.413 40.800 0.055 0.000 0.959 230 D HN 0.529 nan 8.370 nan 0.000 0.452 231 E N 0.271 120.510 120.200 0.064 0.000 2.058 231 E HA -0.132 4.219 4.350 0.001 0.000 0.194 231 E C 2.441 179.092 176.600 0.086 0.000 0.997 231 E CA 0.641 57.078 56.400 0.061 0.000 0.801 231 E CB -0.162 29.562 29.700 0.041 0.000 0.746 231 E HN 0.347 nan 8.360 nan 0.000 0.450 232 I N 1.022 121.654 120.570 0.104 0.000 2.202 232 I HA -0.273 3.897 4.170 0.001 0.000 0.242 232 I C 2.425 178.683 176.117 0.235 0.000 1.091 232 I CA 1.044 62.436 61.300 0.152 0.000 1.368 232 I CB -0.238 37.849 38.000 0.146 0.000 1.058 232 I HN 0.090 nan 8.210 nan 0.000 0.410 233 L N 0.174 121.514 121.223 0.194 0.000 2.141 233 L HA -0.163 4.177 4.340 0.001 0.000 0.209 233 L C 2.659 179.676 176.870 0.245 0.000 1.094 233 L CA 0.939 55.908 54.840 0.215 0.000 0.763 233 L CB -0.679 41.454 42.059 0.123 0.000 0.908 233 L HN 0.320 nan 8.230 nan 0.000 0.437 234 E N 1.240 121.542 120.200 0.170 0.000 2.118 234 E HA -0.239 4.112 4.350 0.001 0.000 0.195 234 E C 1.977 178.657 176.600 0.135 0.000 0.992 234 E CA 1.276 57.759 56.400 0.138 0.000 0.804 234 E CB 0.098 29.853 29.700 0.092 0.000 0.741 234 E HN 0.435 nan 8.360 nan 0.000 0.458 235 K N -0.492 119.970 120.400 0.103 0.000 2.074 235 K HA -0.179 4.142 4.320 0.001 0.000 0.209 235 K C 2.136 178.731 176.600 -0.008 0.000 1.048 235 K CA 1.669 57.947 56.287 -0.014 0.000 0.926 235 K CB -0.364 32.042 32.500 -0.157 0.000 0.713 235 K HN 0.183 nan 8.250 nan 0.000 0.444 236 F N 0.281 120.326 119.950 0.159 0.000 2.456 236 F HA 0.022 4.550 4.527 0.001 0.000 0.298 236 F C 2.097 178.097 175.800 0.333 0.000 1.104 236 F CA 0.498 58.638 58.000 0.234 0.000 1.435 236 F CB -0.072 38.896 39.000 -0.054 0.000 1.078 236 F HN -0.026 nan 8.300 nan 0.000 0.546 237 A N -0.649 122.393 122.820 0.370 0.000 2.278 237 A HA 0.105 4.426 4.320 0.001 0.000 0.212 237 A C 0.974 178.633 177.584 0.125 0.000 1.213 237 A CA -0.055 52.118 52.037 0.226 0.000 0.840 237 A CB -0.499 18.610 19.000 0.180 0.000 0.866 237 A HN 0.306 nan 8.150 nan 0.000 0.489 238 Q N 0.000 119.893 119.800 0.154 0.000 2.315 238 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 238 Q CA 0.000 55.870 55.803 0.112 0.000 1.022 238 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481