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 1of6_1_E DATA FIRST_RESID 18 DATA SEQUENCE GAEEDVRILG YDPLASPALL QVQIPATPTS LETAKRGRRE AIDIITGKDD DATA SEQUENCE RVLVIVGPCS IHDLEAAQEY ALRLKKLSDE LKGDLSIIMR AYLEKPXXXX DATA SEQUENCE XWKGLINDPD VNNTFNINKG LQSARQLFVN LTNIGLPIGS EMLDTISPQY DATA SEQUENCE LADLVSFGAI GARTTESQLH RELASGLSFP VGFKNGTDGT LNVAVDACQA DATA SEQUENCE AAHSHHFMGV TKHGVAAITT TKGNEHCFVI LRGGKKGTNY DAKSVAEAKA DATA SEQUENCE QLPAGSNGLM IDYSHGNSNK DFRNQPKVND VVCEQIANGE NAITGVMIES DATA SEQUENCE NINEGNQGIP XXXXXXXKYG VSITDACIGW ETTEDVLRKL AAAVRQRREV DATA SEQUENCE N 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 18 G C 0.000 174.904 174.900 0.007 0.000 0.946 18 G CA 0.000 45.103 45.100 0.006 0.000 0.502 19 A N 0.801 123.626 122.820 0.008 0.000 2.520 19 A HA 0.543 4.863 4.320 -0.000 0.000 0.245 19 A C 0.656 178.248 177.584 0.013 0.000 1.072 19 A CA 0.445 52.488 52.037 0.010 0.000 0.761 19 A CB -0.083 18.923 19.000 0.011 0.000 1.004 19 A HN 0.991 nan 8.150 nan 0.000 0.499 20 E N 2.844 123.051 120.200 0.013 0.000 2.055 20 E HA 0.512 4.862 4.350 -0.000 0.000 0.274 20 E C -0.617 175.995 176.600 0.019 0.000 0.949 20 E CA -0.426 55.983 56.400 0.015 0.000 0.775 20 E CB 0.963 30.670 29.700 0.012 0.000 1.097 20 E HN 0.648 nan 8.360 nan 0.000 0.404 21 E N 2.163 122.379 120.200 0.026 0.000 2.359 21 E HA 0.168 4.518 4.350 -0.000 0.000 0.266 21 E C -0.766 175.860 176.600 0.043 0.000 0.920 21 E CA -1.045 55.377 56.400 0.036 0.000 0.788 21 E CB 1.205 30.932 29.700 0.044 0.000 1.279 21 E HN 0.462 nan 8.360 nan 0.000 0.438 22 D N 0.079 120.507 120.400 0.047 0.000 3.012 22 D HA -0.154 4.486 4.640 -0.000 0.000 0.222 22 D C 0.852 177.161 176.300 0.016 0.000 1.167 22 D CA 0.516 54.542 54.000 0.042 0.000 0.854 22 D CB -1.481 39.380 40.800 0.102 0.000 1.107 22 D HN 0.176 nan 8.370 nan 0.000 0.421 23 V N -0.636 119.285 119.914 0.012 0.000 2.720 23 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 23 V C 2.030 178.118 176.094 -0.009 0.000 1.082 23 V CA 1.869 64.170 62.300 0.003 0.000 1.101 23 V CB -0.184 31.642 31.823 0.005 0.000 0.693 23 V HN 0.260 nan 8.190 nan 0.000 0.479 24 R N -0.742 119.747 120.500 -0.018 0.000 2.629 24 R HA 0.321 4.661 4.340 -0.000 0.000 0.386 24 R C -0.514 175.751 176.300 -0.059 0.000 1.071 24 R CA -0.185 55.896 56.100 -0.032 0.000 1.104 24 R CB 0.694 30.978 30.300 -0.026 0.000 1.370 24 R HN 0.238 nan 8.270 nan 0.000 0.574 25 I N 1.673 122.198 120.570 -0.075 0.000 2.362 25 I HA 0.080 4.249 4.170 -0.000 0.000 0.289 25 I C 0.820 176.861 176.117 -0.126 0.000 0.994 25 I CA -0.437 60.772 61.300 -0.152 0.000 1.158 25 I CB 1.819 39.681 38.000 -0.231 0.000 1.315 25 I HN 0.025 nan 8.210 nan 0.000 0.451 26 L N 5.339 126.484 121.223 -0.130 0.000 2.131 26 L HA 0.293 4.633 4.340 -0.000 0.000 0.206 26 L C 1.120 177.943 176.870 -0.078 0.000 1.087 26 L CA 0.727 55.518 54.840 -0.083 0.000 0.767 26 L CB -0.668 41.353 42.059 -0.064 0.000 0.917 26 L HN 0.793 nan 8.230 nan 0.000 0.441 27 G N -3.111 105.603 108.800 -0.144 0.000 2.451 27 G HA2 0.367 4.326 3.960 -0.000 0.000 0.292 27 G HA3 0.367 4.326 3.960 -0.000 0.000 0.292 27 G C -2.097 172.695 174.900 -0.181 0.000 1.427 27 G CA -0.579 44.476 45.100 -0.075 0.000 0.792 27 G HN -0.193 nan 8.290 nan 0.000 0.498 28 Y N 0.892 121.192 120.300 -0.000 0.000 2.338 28 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 28 Y C -0.415 175.485 175.900 0.000 0.000 0.965 28 Y CA -0.796 57.304 58.100 0.000 0.000 1.208 28 Y CB 2.005 40.467 38.460 0.003 0.000 1.132 28 Y HN 0.306 nan 8.280 nan 0.000 0.469 29 D N 4.674 125.144 120.400 0.116 0.000 2.193 29 D HA 0.338 4.978 4.640 -0.000 0.000 0.249 29 D C -2.129 174.213 176.300 0.070 0.000 1.034 29 D CA -1.291 52.752 54.000 0.073 0.000 0.902 29 D CB 1.195 42.014 40.800 0.031 0.000 1.182 29 D HN 0.314 nan 8.370 nan 0.000 0.436 30 P HA 0.291 nan 4.420 nan 0.000 0.274 30 P C -1.021 176.303 177.300 0.041 0.000 1.237 30 P CA -0.608 62.521 63.100 0.049 0.000 0.793 30 P CB 0.989 32.711 31.700 0.038 0.000 0.977 31 L N 1.387 122.642 121.223 0.054 0.000 2.385 31 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 31 L C -0.216 176.708 176.870 0.090 0.000 0.990 31 L CA -1.209 53.667 54.840 0.061 0.000 0.821 31 L CB 1.328 43.438 42.059 0.086 0.000 1.279 31 L HN 0.622 nan 8.230 nan 0.000 0.412 32 A N 2.700 125.578 122.820 0.095 0.000 2.407 32 A HA 0.552 4.871 4.320 -0.000 0.000 0.248 32 A C 0.359 178.072 177.584 0.216 0.000 1.082 32 A CA 0.223 52.331 52.037 0.117 0.000 0.785 32 A CB -0.049 19.010 19.000 0.098 0.000 1.020 32 A HN 0.900 nan 8.150 nan 0.000 0.489 33 S N 2.054 117.817 115.700 0.106 0.000 2.632 33 S HA 0.394 4.863 4.470 -0.000 0.000 0.267 33 S C -1.998 172.515 174.600 -0.144 0.000 1.276 33 S CA -0.863 57.343 58.200 0.010 0.000 0.998 33 S CB 0.633 63.803 63.200 -0.050 0.000 0.953 33 S HN 0.423 nan 8.310 nan 0.000 0.547 34 P HA -0.117 nan 4.420 nan 0.000 0.215 34 P C 1.599 178.712 177.300 -0.310 0.000 1.157 34 P CA 2.191 64.850 63.100 -0.734 0.000 0.874 34 P CB -0.251 31.030 31.700 -0.698 0.000 0.790 35 A N -1.128 121.522 122.820 -0.284 0.000 1.930 35 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 35 A C 2.135 179.621 177.584 -0.163 0.000 1.175 35 A CA 1.313 53.203 52.037 -0.245 0.000 0.627 35 A CB -1.627 17.120 19.000 -0.423 0.000 0.815 35 A HN 0.139 nan 8.150 nan 0.000 0.443 36 L N -0.689 120.453 121.223 -0.134 0.000 2.046 36 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 36 L C 2.163 179.023 176.870 -0.017 0.000 1.077 36 L CA 1.466 56.271 54.840 -0.057 0.000 0.747 36 L CB -0.405 41.641 42.059 -0.021 0.000 0.896 36 L HN 0.288 nan 8.230 nan 0.000 0.432 37 L N -0.617 120.613 121.223 0.011 0.000 2.093 37 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 37 L C 2.479 179.362 176.870 0.021 0.000 1.085 37 L CA 1.692 56.565 54.840 0.055 0.000 0.755 37 L CB -0.997 41.167 42.059 0.176 0.000 0.904 37 L HN 0.511 nan 8.230 nan 0.000 0.435 38 Q N -1.576 118.216 119.800 -0.013 0.000 2.369 38 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 38 Q C 2.101 178.094 176.000 -0.011 0.000 0.963 38 Q CA 0.706 56.502 55.803 -0.012 0.000 0.894 38 Q CB 0.281 28.998 28.738 -0.035 0.000 0.965 38 Q HN 0.344 nan 8.270 nan 0.000 0.475 39 V N 0.250 120.152 119.914 -0.020 0.000 2.599 39 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 39 V C 1.907 178.000 176.094 -0.002 0.000 1.046 39 V CA 1.271 63.563 62.300 -0.013 0.000 1.065 39 V CB -0.079 31.730 31.823 -0.023 0.000 0.703 39 V HN 0.300 nan 8.190 nan 0.000 0.464 40 Q N -0.298 119.503 119.800 0.002 0.000 2.123 40 Q HA 0.111 4.451 4.340 -0.000 0.000 0.199 40 Q C 0.565 176.572 176.000 0.011 0.000 0.966 40 Q CA 0.972 56.779 55.803 0.007 0.000 0.845 40 Q CB 0.236 28.980 28.738 0.011 0.000 0.907 40 Q HN 0.509 nan 8.270 nan 0.000 0.439 41 I N 2.191 122.769 120.570 0.014 0.000 2.697 41 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 41 I C -2.403 173.727 176.117 0.022 0.000 1.171 41 I CA -2.143 59.168 61.300 0.018 0.000 1.135 41 I CB 0.889 38.901 38.000 0.020 0.000 1.445 41 I HN -0.148 nan 8.210 nan 0.000 0.541 42 P HA 0.144 nan 4.420 nan 0.000 0.271 42 P C -0.041 177.276 177.300 0.028 0.000 1.218 42 P CA -0.145 62.966 63.100 0.019 0.000 0.780 42 P CB 0.814 32.523 31.700 0.015 0.000 0.901 43 A N 2.343 125.182 122.820 0.032 0.000 2.351 43 A HA 0.498 4.818 4.320 -0.000 0.000 0.257 43 A C 0.644 178.246 177.584 0.030 0.000 1.087 43 A CA -0.022 52.038 52.037 0.039 0.000 0.798 43 A CB -0.452 18.575 19.000 0.045 0.000 1.033 43 A HN 0.634 nan 8.150 nan 0.000 0.488 44 T N -0.313 114.258 114.554 0.029 0.000 2.918 44 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 44 T C -1.982 172.731 174.700 0.022 0.000 1.001 44 T CA -1.591 60.522 62.100 0.023 0.000 1.041 44 T CB 1.043 69.924 68.868 0.021 0.000 1.028 44 T HN 0.299 nan 8.240 nan 0.000 0.511 45 P HA -0.123 nan 4.420 nan 0.000 0.216 45 P C 1.556 178.867 177.300 0.018 0.000 1.154 45 P CA 1.382 64.492 63.100 0.018 0.000 0.865 45 P CB -0.213 31.495 31.700 0.014 0.000 0.789 46 T N -1.459 113.105 114.554 0.016 0.000 2.857 46 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 46 T C 1.962 176.673 174.700 0.017 0.000 1.048 46 T CA 1.468 63.577 62.100 0.015 0.000 1.139 46 T CB -0.773 68.102 68.868 0.012 0.000 0.874 46 T HN 0.091 nan 8.240 nan 0.000 0.455 47 S N 1.462 117.175 115.700 0.022 0.000 2.370 47 S HA 0.016 4.486 4.470 -0.000 0.000 0.226 47 S C 1.993 176.610 174.600 0.028 0.000 1.033 47 S CA 0.951 59.167 58.200 0.027 0.000 1.011 47 S CB -0.406 62.816 63.200 0.038 0.000 0.852 47 S HN 0.372 nan 8.310 nan 0.000 0.457 48 L N 0.828 122.069 121.223 0.030 0.000 2.109 48 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 48 L C 2.650 179.538 176.870 0.030 0.000 1.086 48 L CA 1.108 55.968 54.840 0.034 0.000 0.760 48 L CB -0.475 41.604 42.059 0.033 0.000 0.910 48 L HN 0.225 nan 8.230 nan 0.000 0.437 49 E N 0.207 120.421 120.200 0.024 0.000 2.106 49 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 49 E C 1.987 178.598 176.600 0.019 0.000 0.984 49 E CA 1.795 58.208 56.400 0.021 0.000 0.806 49 E CB -0.143 29.567 29.700 0.017 0.000 0.750 49 E HN 0.262 nan 8.360 nan 0.000 0.458 50 T N 0.186 114.749 114.554 0.015 0.000 2.701 50 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 50 T C 1.828 176.533 174.700 0.008 0.000 1.040 50 T CA 1.587 63.692 62.100 0.008 0.000 1.147 50 T CB -0.635 68.235 68.868 0.003 0.000 0.865 50 T HN 0.354 nan 8.240 nan 0.000 0.426 51 A N 1.807 124.632 122.820 0.009 0.000 1.903 51 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 51 A C 2.246 179.851 177.584 0.036 0.000 1.191 51 A CA 2.046 54.089 52.037 0.010 0.000 0.638 51 A CB -0.588 18.424 19.000 0.020 0.000 0.823 51 A HN 0.463 nan 8.150 nan 0.000 0.451 52 K N -1.239 119.187 120.400 0.043 0.000 2.057 52 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 52 K C 2.452 179.077 176.600 0.042 0.000 1.049 52 K CA 1.562 57.880 56.287 0.051 0.000 0.931 52 K CB -0.157 32.370 32.500 0.044 0.000 0.714 52 K HN 0.497 nan 8.250 nan 0.000 0.440 53 R N 0.174 120.690 120.500 0.027 0.000 2.062 53 R HA -0.085 4.254 4.340 -0.000 0.000 0.229 53 R C 2.325 178.634 176.300 0.015 0.000 1.128 53 R CA 1.472 57.583 56.100 0.018 0.000 0.960 53 R CB -0.470 29.837 30.300 0.011 0.000 0.855 53 R HN 0.275 nan 8.270 nan 0.000 0.432 54 G N 0.995 109.803 108.800 0.013 0.000 2.505 54 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 54 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 54 G C 1.460 176.380 174.900 0.034 0.000 1.145 54 G CA 0.865 45.973 45.100 0.013 0.000 0.761 54 G HN 0.342 nan 8.290 nan 0.000 0.571 55 R N -0.262 120.273 120.500 0.057 0.000 2.075 55 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 55 R C 2.839 179.166 176.300 0.045 0.000 1.126 55 R CA 1.048 57.203 56.100 0.091 0.000 0.963 55 R CB -0.268 30.111 30.300 0.133 0.000 0.858 55 R HN 0.275 nan 8.270 nan 0.000 0.435 56 R N 0.725 121.243 120.500 0.030 0.000 2.075 56 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 56 R C 2.138 178.428 176.300 -0.018 0.000 1.126 56 R CA 1.406 57.510 56.100 0.006 0.000 0.963 56 R CB -0.099 30.210 30.300 0.014 0.000 0.858 56 R HN 0.363 nan 8.270 nan 0.000 0.435 57 E N 0.351 120.544 120.200 -0.012 0.000 2.077 57 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 57 E C 2.033 178.607 176.600 -0.043 0.000 0.989 57 E CA 1.149 57.534 56.400 -0.025 0.000 0.800 57 E CB -0.081 29.607 29.700 -0.020 0.000 0.746 57 E HN 0.341 nan 8.360 nan 0.000 0.452 58 A N 1.311 124.112 122.820 -0.031 0.000 1.898 58 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 58 A C 2.185 179.717 177.584 -0.087 0.000 1.181 58 A CA 0.906 52.916 52.037 -0.044 0.000 0.620 58 A CB -0.586 18.434 19.000 0.033 0.000 0.819 58 A HN 0.115 nan 8.150 nan 0.000 0.442 59 I N 0.196 120.697 120.570 -0.115 0.000 2.118 59 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 59 I C 1.931 177.946 176.117 -0.170 0.000 1.070 59 I CA 1.809 62.951 61.300 -0.264 0.000 1.327 59 I CB -0.475 37.309 38.000 -0.360 0.000 1.034 59 I HN 0.269 nan 8.210 nan 0.000 0.405 60 D N 0.652 120.989 120.400 -0.104 0.000 2.144 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 60 D C 2.208 178.466 176.300 -0.070 0.000 0.984 60 D CA 1.361 55.320 54.000 -0.068 0.000 0.834 60 D CB -0.173 40.601 40.800 -0.043 0.000 0.955 60 D HN 0.372 nan 8.370 nan 0.000 0.465 61 I N 1.186 121.704 120.570 -0.087 0.000 2.193 61 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 61 I C 2.481 178.526 176.117 -0.120 0.000 1.084 61 I CA 0.667 61.909 61.300 -0.097 0.000 1.365 61 I CB -0.232 37.702 38.000 -0.110 0.000 1.064 61 I HN 0.005 nan 8.210 nan 0.000 0.410 62 I N -0.954 119.518 120.570 -0.163 0.000 2.614 62 I HA -0.151 4.019 4.170 -0.000 0.000 0.258 62 I C 2.052 178.119 176.117 -0.083 0.000 1.189 62 I CA 1.662 62.848 61.300 -0.191 0.000 1.462 62 I CB -0.865 36.958 38.000 -0.297 0.000 1.092 62 I HN 0.250 nan 8.210 nan 0.000 0.442 63 T N -2.241 112.280 114.554 -0.056 0.000 3.122 63 T HA 0.464 4.814 4.350 -0.000 0.000 0.250 63 T C 1.464 176.161 174.700 -0.006 0.000 1.067 63 T CA 0.249 62.347 62.100 -0.003 0.000 0.966 63 T CB 0.129 69.010 68.868 0.022 0.000 1.002 63 T HN 0.712 nan 8.240 nan 0.000 0.542 64 G N 1.773 110.558 108.800 -0.025 0.000 2.162 64 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 64 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 64 G C 0.785 175.677 174.900 -0.013 0.000 0.976 64 G CA 0.481 45.571 45.100 -0.017 0.000 0.655 64 G HN 0.562 nan 8.290 nan 0.000 0.533 65 K N -0.457 119.933 120.400 -0.017 0.000 2.296 65 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 65 K C 0.600 177.190 176.600 -0.017 0.000 1.048 65 K CA 0.958 57.238 56.287 -0.013 0.000 0.966 65 K CB 0.142 32.635 32.500 -0.012 0.000 0.754 65 K HN 0.412 nan 8.250 nan 0.000 0.466 66 D N -0.141 120.244 120.400 -0.026 0.000 2.575 66 D HA 0.027 4.667 4.640 -0.000 0.000 0.236 66 D C -0.815 175.468 176.300 -0.029 0.000 1.075 66 D CA -0.683 53.302 54.000 -0.026 0.000 0.860 66 D CB 1.617 42.398 40.800 -0.032 0.000 1.475 66 D HN -0.033 nan 8.370 nan 0.000 0.474 67 D N 0.792 121.178 120.400 -0.024 0.000 2.402 67 D HA 0.090 4.729 4.640 -0.000 0.000 0.216 67 D C 0.324 176.608 176.300 -0.026 0.000 1.128 67 D CA -0.206 53.780 54.000 -0.023 0.000 0.833 67 D CB 0.092 40.883 40.800 -0.015 0.000 0.971 67 D HN 0.114 nan 8.370 nan 0.000 0.503 68 R N -0.214 120.267 120.500 -0.031 0.000 2.738 68 R HA 0.505 4.845 4.340 -0.000 0.000 0.275 68 R C -0.317 175.955 176.300 -0.047 0.000 1.121 68 R CA -0.594 55.485 56.100 -0.035 0.000 1.207 68 R CB 0.899 31.178 30.300 -0.035 0.000 1.141 68 R HN -0.082 nan 8.270 nan 0.000 0.571 69 V N 2.153 122.037 119.914 -0.051 0.000 2.459 69 V HA 0.171 4.291 4.120 -0.000 0.000 0.295 69 V C -0.421 175.621 176.094 -0.086 0.000 1.029 69 V CA -0.831 61.429 62.300 -0.067 0.000 0.874 69 V CB 1.568 33.360 31.823 -0.052 0.000 0.985 69 V HN 0.406 nan 8.190 nan 0.000 0.438 70 L N 6.592 127.744 121.223 -0.117 0.000 2.367 70 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 70 L C -0.312 176.465 176.870 -0.155 0.000 1.129 70 L CA 0.592 55.349 54.840 -0.138 0.000 0.839 70 L CB 1.273 43.224 42.059 -0.181 0.000 1.133 70 L HN 0.456 nan 8.230 nan 0.000 0.453 71 V N 6.816 126.642 119.914 -0.147 0.000 2.409 71 V HA 0.377 4.497 4.120 -0.000 0.000 0.290 71 V C -0.266 175.729 176.094 -0.164 0.000 1.017 71 V CA -0.636 61.571 62.300 -0.156 0.000 0.841 71 V CB 1.377 33.135 31.823 -0.108 0.000 1.003 71 V HN 0.491 nan 8.190 nan 0.000 0.426 72 I N 5.702 126.140 120.570 -0.219 0.000 2.304 72 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 72 I C -0.136 175.915 176.117 -0.111 0.000 1.018 72 I CA -0.305 60.873 61.300 -0.204 0.000 1.260 72 I CB 1.242 39.030 38.000 -0.353 0.000 1.390 72 I HN 0.380 nan 8.210 nan 0.000 0.475 73 V N 5.829 125.725 119.914 -0.030 0.000 2.851 73 V HA 0.985 5.105 4.120 -0.000 0.000 0.307 73 V C -0.245 175.911 176.094 0.103 0.000 1.129 73 V CA 0.345 62.658 62.300 0.023 0.000 0.932 73 V CB 1.711 33.568 31.823 0.056 0.000 1.024 73 V HN 1.072 nan 8.190 nan 0.000 0.426 74 G N 5.937 114.766 108.800 0.048 0.000 2.352 74 G HA2 0.316 4.276 3.960 -0.000 0.000 0.283 74 G HA3 0.316 4.276 3.960 -0.000 0.000 0.283 74 G C -3.576 171.197 174.900 -0.212 0.000 1.308 74 G CA -0.341 44.711 45.100 -0.080 0.000 0.892 74 G HN 0.685 nan 8.290 nan 0.000 0.504 75 P HA 0.266 nan 4.420 nan 0.000 0.269 75 P C 1.189 178.407 177.300 -0.136 0.000 1.215 75 P CA -0.179 62.778 63.100 -0.237 0.000 0.780 75 P CB 1.102 32.654 31.700 -0.248 0.000 0.898 76 C N 1.489 120.733 119.300 -0.092 0.000 2.398 76 C HA -0.066 4.394 4.460 -0.000 0.000 0.276 76 C C 1.165 176.173 174.990 0.030 0.000 1.222 76 C CA 2.011 61.001 59.018 -0.047 0.000 1.746 76 C CB -1.291 26.460 27.740 0.017 0.000 2.039 76 C HN 0.795 nan 8.230 nan 0.000 0.470 77 S N -1.115 114.652 115.700 0.111 0.000 2.596 77 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 77 S C -1.252 173.479 174.600 0.219 0.000 1.155 77 S CA -0.772 57.575 58.200 0.245 0.000 0.827 77 S CB 1.105 64.547 63.200 0.403 0.000 1.130 77 S HN 0.180 nan 8.310 nan 0.000 0.467 78 I N 3.554 124.283 120.570 0.264 0.000 2.382 78 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 78 I C 0.802 177.056 176.117 0.230 0.000 1.002 78 I CA -0.419 60.953 61.300 0.120 0.000 1.135 78 I CB 1.161 39.221 38.000 0.099 0.000 1.288 78 I HN 1.088 nan 8.210 nan 0.000 0.448 79 H N 2.679 121.735 119.070 -0.023 0.000 3.046 79 H HA 0.269 4.824 4.556 -0.000 0.000 0.262 79 H C -0.698 174.536 175.328 -0.157 0.000 1.044 79 H CA -0.229 55.687 56.048 -0.219 0.000 1.209 79 H CB 1.333 30.575 29.762 -0.867 0.000 1.507 79 H HN 0.420 nan 8.280 nan 0.000 0.507 80 D N 1.155 121.078 120.400 -0.794 0.000 2.469 80 D HA 0.174 4.813 4.640 -0.000 0.000 0.251 80 D C 0.679 176.805 176.300 -0.291 0.000 1.173 80 D CA -0.578 53.108 54.000 -0.522 0.000 0.882 80 D CB 1.701 42.034 40.800 -0.778 0.000 1.129 80 D HN -0.002 nan 8.370 nan 0.000 0.549 81 L N 3.219 124.362 121.223 -0.133 0.000 2.131 81 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 81 L C 1.847 178.686 176.870 -0.051 0.000 1.092 81 L CA 1.602 56.404 54.840 -0.063 0.000 0.759 81 L CB -0.223 41.826 42.059 -0.016 0.000 0.903 81 L HN 0.428 nan 8.230 nan 0.000 0.435 82 E N -0.900 119.270 120.200 -0.050 0.000 2.076 82 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 82 E C 2.308 178.905 176.600 -0.006 0.000 0.979 82 E CA 1.038 57.442 56.400 0.006 0.000 0.807 82 E CB -0.498 29.242 29.700 0.068 0.000 0.761 82 E HN 0.383 nan 8.360 nan 0.000 0.454 83 A N 1.245 123.978 122.820 -0.146 0.000 1.930 83 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 83 A C 2.356 179.839 177.584 -0.170 0.000 1.175 83 A CA 1.709 53.557 52.037 -0.314 0.000 0.627 83 A CB -0.792 17.771 19.000 -0.728 0.000 0.815 83 A HN 0.273 nan 8.150 nan 0.000 0.443 84 A N -1.024 121.704 122.820 -0.154 0.000 1.930 84 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 84 A C 2.128 179.722 177.584 0.017 0.000 1.175 84 A CA 1.952 53.944 52.037 -0.074 0.000 0.627 84 A CB -0.453 18.507 19.000 -0.067 0.000 0.815 84 A HN 0.518 nan 8.150 nan 0.000 0.443 85 Q N -0.120 119.681 119.800 0.000 0.000 2.167 85 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 85 Q C 1.913 177.911 176.000 -0.003 0.000 0.970 85 Q CA 1.974 57.783 55.803 0.011 0.000 0.855 85 Q CB -0.227 28.517 28.738 0.009 0.000 0.911 85 Q HN 0.774 nan 8.270 nan 0.000 0.438 86 E N -1.437 118.766 120.200 0.004 0.000 2.107 86 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 86 E C 1.609 178.144 176.600 -0.108 0.000 0.982 86 E CA 0.777 57.160 56.400 -0.028 0.000 0.809 86 E CB -0.202 29.528 29.700 0.050 0.000 0.756 86 E HN 0.530 nan 8.360 nan 0.000 0.459 87 Y N 0.959 121.149 120.300 -0.183 0.000 2.145 87 Y HA -0.234 4.315 4.550 -0.000 0.000 0.286 87 Y C 2.094 177.844 175.900 -0.249 0.000 1.145 87 Y CA 1.841 59.782 58.100 -0.265 0.000 1.148 87 Y CB -0.549 37.809 38.460 -0.170 0.000 0.981 87 Y HN 0.124 nan 8.280 nan 0.000 0.507 88 A N 0.295 123.127 122.820 0.021 0.000 1.884 88 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 88 A C 2.085 179.577 177.584 -0.153 0.000 1.197 88 A CA 2.185 54.205 52.037 -0.028 0.000 0.637 88 A CB -1.226 17.785 19.000 0.018 0.000 0.827 88 A HN 0.468 nan 8.150 nan 0.000 0.450 89 L N -0.381 120.747 121.223 -0.159 0.000 2.042 89 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 89 L C 2.664 179.391 176.870 -0.238 0.000 1.076 89 L CA 1.941 56.687 54.840 -0.157 0.000 0.749 89 L CB -1.202 40.782 42.059 -0.126 0.000 0.893 89 L HN 0.400 nan 8.230 nan 0.000 0.432 90 R N -1.034 119.205 120.500 -0.435 0.000 2.066 90 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 90 R C 2.153 178.193 176.300 -0.433 0.000 1.131 90 R CA 1.153 56.898 56.100 -0.591 0.000 0.955 90 R CB -0.734 28.766 30.300 -1.334 0.000 0.851 90 R HN 0.191 nan 8.270 nan 0.000 0.432 91 L N 1.686 122.575 121.223 -0.556 0.000 2.131 91 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 91 L C 2.187 179.044 176.870 -0.022 0.000 1.092 91 L CA 1.795 56.561 54.840 -0.123 0.000 0.759 91 L CB -0.368 41.580 42.059 -0.185 0.000 0.903 91 L HN -0.083 nan 8.230 nan 0.000 0.435 92 K N 0.243 120.598 120.400 -0.076 0.000 2.026 92 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 92 K C 2.188 178.780 176.600 -0.013 0.000 1.048 92 K CA 1.742 58.008 56.287 -0.034 0.000 0.929 92 K CB -0.337 32.136 32.500 -0.045 0.000 0.713 92 K HN 0.285 nan 8.250 nan 0.000 0.439 93 K N -0.269 120.117 120.400 -0.022 0.000 2.148 93 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 93 K C 1.897 178.522 176.600 0.041 0.000 1.050 93 K CA 1.134 57.423 56.287 0.003 0.000 0.942 93 K CB -0.141 32.354 32.500 -0.008 0.000 0.724 93 K HN 0.130 nan 8.250 nan 0.000 0.446 94 L N 0.386 121.662 121.223 0.088 0.000 2.240 94 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 94 L C 2.172 179.075 176.870 0.056 0.000 1.106 94 L CA 1.418 56.322 54.840 0.105 0.000 0.793 94 L CB -0.318 41.863 42.059 0.205 0.000 0.927 94 L HN -0.007 nan 8.230 nan 0.000 0.446 95 S N -1.130 114.596 115.700 0.044 0.000 2.377 95 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 95 S C 1.683 176.289 174.600 0.011 0.000 1.030 95 S CA 0.998 59.211 58.200 0.022 0.000 0.970 95 S CB -0.319 62.891 63.200 0.017 0.000 0.830 95 S HN 0.499 nan 8.310 nan 0.000 0.473 96 D N 1.469 121.875 120.400 0.009 0.000 2.126 96 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 96 D C 1.916 178.219 176.300 0.006 0.000 1.001 96 D CA 1.757 55.760 54.000 0.005 0.000 0.841 96 D CB -0.634 40.168 40.800 0.003 0.000 0.949 96 D HN 0.753 nan 8.370 nan 0.000 0.446 97 E N 0.303 120.509 120.200 0.011 0.000 2.033 97 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 97 E C 1.600 178.202 176.600 0.003 0.000 1.011 97 E CA 1.108 57.513 56.400 0.009 0.000 0.815 97 E CB -0.237 29.472 29.700 0.016 0.000 0.755 97 E HN 0.257 nan 8.360 nan 0.000 0.451 98 L N 1.395 122.619 121.223 0.003 0.000 2.653 98 L HA 0.129 4.469 4.340 -0.000 0.000 0.232 98 L C 2.101 178.967 176.870 -0.007 0.000 1.169 98 L CA 0.101 54.938 54.840 -0.005 0.000 0.951 98 L CB -0.259 41.794 42.059 -0.010 0.000 1.181 98 L HN 0.199 nan 8.230 nan 0.000 0.460 99 K N 0.674 121.071 120.400 -0.005 0.000 2.211 99 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 99 K C 1.867 178.461 176.600 -0.010 0.000 1.047 99 K CA 1.499 57.782 56.287 -0.008 0.000 0.935 99 K CB -0.433 32.064 32.500 -0.005 0.000 0.728 99 K HN 0.247 nan 8.250 nan 0.000 0.452 100 G N 0.930 109.725 108.800 -0.009 0.000 2.470 100 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 100 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 100 G C 0.919 175.812 174.900 -0.012 0.000 1.121 100 G CA 0.976 46.070 45.100 -0.009 0.000 0.766 100 G HN 0.425 nan 8.290 nan 0.000 0.553 101 D N -0.936 119.456 120.400 -0.014 0.000 2.469 101 D HA 0.196 4.836 4.640 -0.000 0.000 0.240 101 D C 0.574 176.860 176.300 -0.023 0.000 1.087 101 D CA 0.107 54.097 54.000 -0.017 0.000 0.876 101 D CB 1.037 41.829 40.800 -0.014 0.000 1.160 101 D HN 0.192 nan 8.370 nan 0.000 0.497 102 L N 0.686 121.894 121.223 -0.024 0.000 2.385 102 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 102 L C -0.306 176.544 176.870 -0.033 0.000 0.990 102 L CA -0.558 54.263 54.840 -0.032 0.000 0.821 102 L CB 2.704 44.745 42.059 -0.030 0.000 1.279 102 L HN -0.244 nan 8.230 nan 0.000 0.412 103 S N 3.612 119.285 115.700 -0.045 0.000 2.410 103 S HA 0.579 5.049 4.470 -0.000 0.000 0.304 103 S C -0.435 174.135 174.600 -0.051 0.000 1.095 103 S CA -0.420 57.753 58.200 -0.044 0.000 1.089 103 S CB 0.037 63.206 63.200 -0.051 0.000 0.968 103 S HN 0.388 nan 8.310 nan 0.000 0.480 104 I N 6.138 126.688 120.570 -0.034 0.000 2.321 104 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 104 I C -0.460 175.640 176.117 -0.028 0.000 0.998 104 I CA -0.442 60.840 61.300 -0.030 0.000 1.227 104 I CB 1.349 39.348 38.000 -0.003 0.000 1.368 104 I HN 0.518 nan 8.210 nan 0.000 0.466 105 I N 6.630 127.172 120.570 -0.046 0.000 2.433 105 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 105 I C -0.020 176.095 176.117 -0.003 0.000 1.001 105 I CA -0.570 60.710 61.300 -0.034 0.000 1.119 105 I CB 1.829 39.792 38.000 -0.062 0.000 1.289 105 I HN 0.552 nan 8.210 nan 0.000 0.438 106 M N 5.837 125.453 119.600 0.027 0.000 2.200 106 M HA 0.299 4.779 4.480 -0.000 0.000 0.355 106 M C -0.008 176.337 176.300 0.076 0.000 1.283 106 M CA -0.212 55.136 55.300 0.079 0.000 1.124 106 M CB 0.409 33.072 32.600 0.106 0.000 1.625 106 M HN 0.485 nan 8.290 nan 0.000 0.463 107 R N 3.940 124.503 120.500 0.105 0.000 2.483 107 R HA 0.112 4.452 4.340 -0.000 0.000 0.329 107 R C -0.253 176.166 176.300 0.198 0.000 0.961 107 R CA 0.114 56.334 56.100 0.199 0.000 1.041 107 R CB -0.077 30.241 30.300 0.031 0.000 0.930 107 R HN 0.714 nan 8.270 nan 0.000 0.413 108 A N 4.987 127.951 122.820 0.240 0.000 3.219 108 A HA 0.230 4.550 4.320 -0.000 0.000 0.314 108 A C -0.982 176.795 177.584 0.321 0.000 1.081 108 A CA -0.548 51.592 52.037 0.171 0.000 0.995 108 A CB 0.182 19.116 19.000 -0.110 0.000 1.067 108 A HN 0.540 nan 8.150 nan 0.000 0.533 109 Y N -0.408 119.958 120.300 0.111 0.000 2.301 109 Y HA 0.387 4.937 4.550 -0.000 0.000 0.325 109 Y C 1.022 177.009 175.900 0.144 0.000 1.203 109 Y CA -0.698 57.477 58.100 0.125 0.000 1.255 109 Y CB 1.030 39.548 38.460 0.098 0.000 1.232 109 Y HN 0.290 nan 8.280 nan 0.000 0.501 110 L N 0.612 121.983 121.223 0.246 0.000 2.609 110 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 110 L C 0.136 177.001 176.870 -0.008 0.000 1.064 110 L CA 0.646 55.559 54.840 0.121 0.000 0.873 110 L CB -0.030 42.046 42.059 0.027 0.000 1.139 110 L HN 0.651 nan 8.230 nan 0.000 0.490 111 E N -0.950 119.259 120.200 0.016 0.000 2.429 111 E HA 0.400 4.750 4.350 -0.000 0.000 0.276 111 E C -0.979 175.649 176.600 0.046 0.000 0.953 111 E CA -0.868 55.475 56.400 -0.096 0.000 0.787 111 E CB 2.677 32.299 29.700 -0.130 0.000 1.307 111 E HN -0.309 nan 8.360 nan 0.000 0.458 112 K N 2.378 122.789 120.400 0.018 0.000 2.535 112 K HA 0.363 4.683 4.320 -0.000 0.000 0.250 112 K C -2.506 174.104 176.600 0.017 0.000 0.948 112 K CA -1.614 54.708 56.287 0.059 0.000 0.796 112 K CB 1.326 33.896 32.500 0.117 0.000 1.216 112 K HN 0.377 nan 8.250 nan 0.000 0.432 120 K N 3.998 124.184 120.400 -0.357 0.000 2.555 120 K HA 0.395 4.715 4.320 -0.000 0.000 0.193 120 K C 1.002 177.139 176.600 -0.772 0.000 1.032 120 K CA 0.997 57.024 56.287 -0.433 0.000 1.004 120 K CB -0.138 32.219 32.500 -0.237 0.000 0.804 120 K HN 0.753 nan 8.250 nan 0.000 0.496 121 G N 0.459 108.222 108.800 -1.728 0.000 2.603 121 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 121 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 121 G C -0.085 174.109 174.900 -1.177 0.000 1.286 121 G CA -0.639 43.379 45.100 -1.804 0.000 0.871 121 G HN 0.046 nan 8.290 nan 0.000 0.568 122 L N 0.300 121.226 121.223 -0.494 0.000 2.191 122 L HA 0.200 4.540 4.340 -0.000 0.000 0.212 122 L C 2.668 179.496 176.870 -0.069 0.000 1.103 122 L CA 2.260 57.128 54.840 0.046 0.000 0.769 122 L CB -0.535 41.621 42.059 0.162 0.000 0.908 122 L HN 0.630 nan 8.230 nan 0.000 0.438 123 I N -0.901 119.566 120.570 -0.171 0.000 2.193 123 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 123 I C 2.085 178.113 176.117 -0.148 0.000 1.084 123 I CA 0.913 62.116 61.300 -0.161 0.000 1.365 123 I CB -0.350 37.542 38.000 -0.179 0.000 1.064 123 I HN 0.302 nan 8.210 nan 0.000 0.410 124 N N 0.149 118.735 118.700 -0.190 0.000 2.142 124 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 124 N C 0.562 176.019 175.510 -0.089 0.000 1.023 124 N CA 1.345 54.305 53.050 -0.150 0.000 0.852 124 N CB -0.116 38.258 38.487 -0.187 0.000 0.998 124 N HN 0.225 nan 8.380 nan 0.000 0.424 125 D N -0.441 119.913 120.400 -0.077 0.000 2.656 125 D HA 0.188 4.828 4.640 -0.000 0.000 0.303 125 D C -1.955 174.494 176.300 0.248 0.000 1.199 125 D CA -1.821 52.226 54.000 0.079 0.000 0.797 125 D CB 0.872 41.740 40.800 0.114 0.000 1.170 125 D HN -0.004 nan 8.370 nan 0.000 0.509 126 P HA -0.075 nan 4.420 nan 0.000 0.218 126 P C 0.711 178.112 177.300 0.168 0.000 1.149 126 P CA 0.829 64.033 63.100 0.173 0.000 0.817 126 P CB 0.605 32.349 31.700 0.073 0.000 0.785 127 D N -0.798 119.679 120.400 0.128 0.000 2.317 127 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 127 D C 0.677 177.029 176.300 0.087 0.000 0.966 127 D CA 0.400 54.452 54.000 0.087 0.000 0.876 127 D CB -0.170 40.666 40.800 0.060 0.000 0.927 127 D HN -0.106 nan 8.370 nan 0.000 0.519 128 V N 1.438 121.447 119.914 0.158 0.000 6.246 128 V HA -0.267 3.853 4.120 -0.000 0.000 0.339 128 V C 0.101 176.220 176.094 0.041 0.000 0.439 128 V CA 0.823 63.173 62.300 0.084 0.000 0.689 128 V CB -2.360 29.385 31.823 -0.131 0.000 0.303 128 V HN 0.475 nan 8.190 nan 0.000 1.224 129 N N -0.492 118.266 118.700 0.095 0.000 2.471 129 N HA 0.125 4.865 4.740 -0.000 0.000 0.270 129 N C 0.121 175.671 175.510 0.067 0.000 1.490 129 N CA 0.126 53.211 53.050 0.057 0.000 0.850 129 N CB -0.301 38.207 38.487 0.036 0.000 1.411 129 N HN 0.641 nan 8.380 nan 0.000 0.488 130 N N -0.807 117.955 118.700 0.102 0.000 2.708 130 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 130 N C -1.132 174.407 175.510 0.049 0.000 1.097 130 N CA 1.206 54.303 53.050 0.078 0.000 0.710 130 N CB -0.655 37.865 38.487 0.056 0.000 1.032 130 N HN 0.401 nan 8.380 nan 0.000 0.551 131 T N -0.190 114.397 114.554 0.054 0.000 2.928 131 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 131 T C -0.141 174.573 174.700 0.023 0.000 1.008 131 T CA 0.277 62.397 62.100 0.033 0.000 1.057 131 T CB 0.968 69.858 68.868 0.036 0.000 1.018 131 T HN 0.226 nan 8.240 nan 0.000 0.493 132 F N 2.225 122.177 119.950 0.003 0.000 2.426 132 F HA 0.705 5.232 4.527 -0.000 0.000 0.348 132 F C 0.383 176.175 175.800 -0.014 0.000 1.124 132 F CA -1.321 56.670 58.000 -0.015 0.000 1.008 132 F CB 0.572 39.556 39.000 -0.028 0.000 1.139 132 F HN 0.646 nan 8.300 nan 0.000 0.452 133 N N 3.880 122.569 118.700 -0.019 0.000 2.716 133 N HA 0.224 4.964 4.740 -0.000 0.000 0.245 133 N C 0.931 176.416 175.510 -0.042 0.000 1.495 133 N CA -0.354 52.683 53.050 -0.021 0.000 0.759 133 N CB 0.390 38.873 38.487 -0.007 0.000 1.261 133 N HN 0.606 nan 8.380 nan 0.000 0.515 134 I N 0.145 120.679 120.570 -0.060 0.000 2.248 134 I HA -0.314 3.855 4.170 -0.000 0.000 0.248 134 I C 1.924 177.975 176.117 -0.110 0.000 1.107 134 I CA 0.851 62.095 61.300 -0.094 0.000 1.373 134 I CB -0.107 37.832 38.000 -0.101 0.000 1.055 134 I HN 0.456 nan 8.210 nan 0.000 0.418 135 N N 1.246 119.898 118.700 -0.081 0.000 2.007 135 N HA -0.255 4.485 4.740 -0.000 0.000 0.197 135 N C 1.884 177.351 175.510 -0.070 0.000 1.050 135 N CA 1.581 54.585 53.050 -0.076 0.000 0.856 135 N CB -0.337 38.128 38.487 -0.036 0.000 1.050 135 N HN 0.335 nan 8.380 nan 0.000 0.423 136 K N 0.496 120.869 120.400 -0.044 0.000 2.089 136 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 136 K C 2.053 178.626 176.600 -0.046 0.000 1.048 136 K CA 1.684 57.952 56.287 -0.032 0.000 0.926 136 K CB -0.504 31.989 32.500 -0.012 0.000 0.714 136 K HN 0.231 nan 8.250 nan 0.000 0.448 137 G N 1.235 110.000 108.800 -0.059 0.000 2.529 137 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.219 137 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.219 137 G C 1.452 176.272 174.900 -0.134 0.000 1.177 137 G CA 1.214 46.265 45.100 -0.082 0.000 0.773 137 G HN 0.263 nan 8.290 nan 0.000 0.573 138 L N -0.367 120.748 121.223 -0.180 0.000 2.156 138 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 138 L C 3.102 179.875 176.870 -0.161 0.000 1.095 138 L CA 0.902 55.598 54.840 -0.240 0.000 0.770 138 L CB -0.352 41.474 42.059 -0.390 0.000 0.914 138 L HN 0.261 nan 8.230 nan 0.000 0.439 139 Q N -0.633 119.105 119.800 -0.103 0.000 2.084 139 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 139 Q C 2.410 178.371 176.000 -0.065 0.000 0.978 139 Q CA 1.911 57.678 55.803 -0.059 0.000 0.844 139 Q CB -0.006 28.712 28.738 -0.033 0.000 0.898 139 Q HN 0.462 nan 8.270 nan 0.000 0.426 140 S N 0.437 116.096 115.700 -0.068 0.000 2.357 140 S HA -0.091 4.379 4.470 -0.000 0.000 0.221 140 S C 2.036 176.580 174.600 -0.093 0.000 1.031 140 S CA 0.820 58.990 58.200 -0.049 0.000 0.982 140 S CB -0.265 62.926 63.200 -0.015 0.000 0.853 140 S HN 0.489 nan 8.310 nan 0.000 0.458 141 A N 2.125 124.841 122.820 -0.174 0.000 1.883 141 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 141 A C 2.099 179.355 177.584 -0.547 0.000 1.186 141 A CA 1.937 53.752 52.037 -0.370 0.000 0.624 141 A CB -0.615 18.122 19.000 -0.438 0.000 0.822 141 A HN 0.450 nan 8.150 nan 0.000 0.444 142 R N -1.142 119.146 120.500 -0.354 0.000 2.092 142 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 142 R C 2.372 178.642 176.300 -0.051 0.000 1.119 142 R CA 1.736 57.704 56.100 -0.220 0.000 0.970 142 R CB -0.252 29.995 30.300 -0.089 0.000 0.864 142 R HN 0.527 nan 8.270 nan 0.000 0.440 143 Q N 0.709 120.488 119.800 -0.035 0.000 2.084 143 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 143 Q C 1.928 177.962 176.000 0.058 0.000 0.978 143 Q CA 1.538 57.351 55.803 0.017 0.000 0.844 143 Q CB -0.421 28.322 28.738 0.008 0.000 0.898 143 Q HN 0.350 nan 8.270 nan 0.000 0.426 144 L N -0.275 120.983 121.223 0.057 0.000 1.963 144 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 144 L C 1.928 178.968 176.870 0.283 0.000 1.076 144 L CA 2.054 56.982 54.840 0.145 0.000 0.772 144 L CB -1.125 41.029 42.059 0.159 0.000 0.892 144 L HN 0.266 nan 8.230 nan 0.000 0.435 145 F N -0.709 119.247 119.950 0.011 0.000 2.120 145 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 145 F C 2.578 178.384 175.800 0.010 0.000 1.095 145 F CA 1.401 59.407 58.000 0.009 0.000 1.249 145 F CB -1.528 37.475 39.000 0.004 0.000 0.995 145 F HN -0.013 nan 8.300 nan 0.000 0.480 146 V N 0.269 120.306 119.914 0.206 0.000 2.358 146 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 146 V C 2.207 178.349 176.094 0.079 0.000 1.047 146 V CA 1.804 64.172 62.300 0.113 0.000 1.035 146 V CB -0.631 31.241 31.823 0.083 0.000 0.658 146 V HN 0.275 nan 8.190 nan 0.000 0.452 147 N N 0.341 119.089 118.700 0.079 0.000 2.104 147 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 147 N C 1.763 177.301 175.510 0.045 0.000 1.024 147 N CA 1.437 54.519 53.050 0.053 0.000 0.853 147 N CB -0.430 38.087 38.487 0.050 0.000 1.008 147 N HN 0.398 nan 8.380 nan 0.000 0.424 148 L N 0.458 121.716 121.223 0.058 0.000 2.044 148 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 148 L C 2.386 179.265 176.870 0.015 0.000 1.075 148 L CA 1.541 56.401 54.840 0.034 0.000 0.747 148 L CB -1.020 41.057 42.059 0.029 0.000 0.903 148 L HN 0.290 nan 8.230 nan 0.000 0.435 149 T N -3.548 111.016 114.554 0.016 0.000 2.904 149 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 149 T C 1.617 176.325 174.700 0.013 0.000 1.059 149 T CA 1.187 63.290 62.100 0.005 0.000 1.137 149 T CB -0.536 68.336 68.868 0.007 0.000 0.879 149 T HN 0.155 nan 8.240 nan 0.000 0.467 150 N N 2.116 120.829 118.700 0.021 0.000 2.430 150 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 150 N C 1.490 177.006 175.510 0.010 0.000 1.032 150 N CA 0.939 54.000 53.050 0.018 0.000 0.893 150 N CB -0.652 37.848 38.487 0.022 0.000 0.957 150 N HN 0.827 nan 8.380 nan 0.000 0.442 151 I N -4.846 115.728 120.570 0.006 0.000 3.875 151 I HA 0.442 4.612 4.170 -0.000 0.000 0.329 151 I C 0.984 177.099 176.117 -0.003 0.000 1.295 151 I CA 0.216 61.516 61.300 -0.001 0.000 1.129 151 I CB -0.165 37.831 38.000 -0.006 0.000 1.008 151 I HN 0.026 nan 8.210 nan 0.000 0.413 152 G N 2.123 110.923 108.800 -0.001 0.000 2.137 152 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 152 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 152 G C -0.359 174.538 174.900 -0.005 0.000 1.002 152 G CA 0.241 45.340 45.100 -0.002 0.000 0.702 152 G HN 0.403 nan 8.290 nan 0.000 0.515 153 L N 1.651 122.869 121.223 -0.007 0.000 2.265 153 L HA 0.729 5.069 4.340 -0.000 0.000 0.289 153 L C -2.041 174.818 176.870 -0.019 0.000 1.033 153 L CA -3.017 51.818 54.840 -0.009 0.000 0.814 153 L CB 1.027 43.084 42.059 -0.004 0.000 1.203 153 L HN -0.082 nan 8.230 nan 0.000 0.423 154 P HA 0.389 nan 4.420 nan 0.000 0.274 154 P C -0.924 176.339 177.300 -0.062 0.000 1.237 154 P CA -0.205 62.870 63.100 -0.042 0.000 0.793 154 P CB 0.777 32.461 31.700 -0.028 0.000 0.977 155 I N -2.466 118.032 120.570 -0.120 0.000 2.828 155 I HA 0.916 5.086 4.170 -0.000 0.000 0.302 155 I C -0.489 175.522 176.117 -0.176 0.000 1.101 155 I CA -1.046 60.148 61.300 -0.177 0.000 1.031 155 I CB 2.558 40.344 38.000 -0.357 0.000 1.231 155 I HN 0.354 nan 8.210 nan 0.000 0.427 156 G N 1.749 110.504 108.800 -0.074 0.000 2.563 156 G HA2 0.678 4.638 3.960 -0.000 0.000 0.302 156 G HA3 0.678 4.638 3.960 -0.000 0.000 0.302 156 G C -1.646 173.225 174.900 -0.048 0.000 1.301 156 G CA -0.637 44.521 45.100 0.097 0.000 0.965 156 G HN 0.754 nan 8.290 nan 0.000 0.480 157 S N -0.725 114.795 115.700 -0.301 0.000 2.588 157 S HA 0.453 4.923 4.470 -0.000 0.000 0.269 157 S C -1.146 172.985 174.600 -0.781 0.000 1.157 157 S CA -0.660 57.153 58.200 -0.645 0.000 0.824 157 S CB 1.893 64.929 63.200 -0.273 0.000 1.126 157 S HN 0.726 nan 8.310 nan 0.000 0.464 158 E N 1.912 121.547 120.200 -0.942 0.000 2.338 158 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 158 E C -0.583 175.862 176.600 -0.259 0.000 1.029 158 E CA -0.285 55.811 56.400 -0.508 0.000 0.872 158 E CB 0.469 29.989 29.700 -0.299 0.000 1.015 158 E HN 0.433 nan 8.360 nan 0.000 0.417 159 M N 5.886 125.371 119.600 -0.192 0.000 2.151 159 M HA 0.089 4.569 4.480 -0.000 0.000 0.349 159 M C 0.053 176.360 176.300 0.011 0.000 1.284 159 M CA -0.284 54.970 55.300 -0.077 0.000 1.173 159 M CB 0.866 33.420 32.600 -0.076 0.000 1.469 159 M HN 0.646 nan 8.290 nan 0.000 0.439 160 L N 2.190 123.425 121.223 0.019 0.000 2.202 160 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 160 L C 0.533 177.500 176.870 0.160 0.000 1.083 160 L CA 1.606 56.479 54.840 0.055 0.000 0.790 160 L CB -0.422 41.632 42.059 -0.007 0.000 0.942 160 L HN 0.741 nan 8.230 nan 0.000 0.452 161 D N -5.476 114.949 120.400 0.042 0.000 2.738 161 D HA 0.074 4.713 4.640 -0.000 0.000 0.308 161 D C 0.475 176.712 176.300 -0.105 0.000 1.311 161 D CA 0.203 54.167 54.000 -0.060 0.000 0.799 161 D CB 0.503 41.296 40.800 -0.011 0.000 1.332 161 D HN -0.122 nan 8.370 nan 0.000 0.441 162 T N -2.030 112.453 114.554 -0.119 0.000 3.113 162 T HA 0.079 4.429 4.350 -0.000 0.000 0.256 162 T C 1.274 176.015 174.700 0.069 0.000 1.131 162 T CA 0.459 62.521 62.100 -0.063 0.000 1.074 162 T CB -0.195 68.667 68.868 -0.009 0.000 0.944 162 T HN 0.360 nan 8.240 nan 0.000 0.516 163 I N 2.421 123.036 120.570 0.076 0.000 2.681 163 I HA 0.067 4.237 4.170 -0.000 0.000 0.247 163 I C 2.891 179.139 176.117 0.218 0.000 1.091 163 I CA 1.001 62.387 61.300 0.144 0.000 1.442 163 I CB -1.353 36.728 38.000 0.137 0.000 1.219 163 I HN 0.418 nan 8.210 nan 0.000 0.451 164 S N 2.429 118.215 115.700 0.143 0.000 2.380 164 S HA -0.118 4.351 4.470 -0.000 0.000 0.229 164 S C -0.331 174.390 174.600 0.201 0.000 1.043 164 S CA 1.277 59.561 58.200 0.140 0.000 1.038 164 S CB -2.231 60.964 63.200 -0.008 0.000 0.872 164 S HN 0.199 nan 8.310 nan 0.000 0.456 165 P HA -0.112 nan 4.420 nan 0.000 0.217 165 P C 1.581 178.978 177.300 0.162 0.000 1.148 165 P CA 1.507 64.704 63.100 0.160 0.000 0.828 165 P CB -0.184 31.595 31.700 0.131 0.000 0.783 166 Q N -1.574 118.305 119.800 0.131 0.000 2.364 166 Q HA -0.152 4.188 4.340 -0.000 0.000 0.207 166 Q C 1.359 177.295 176.000 -0.106 0.000 0.970 166 Q CA 1.490 57.295 55.803 0.004 0.000 0.888 166 Q CB -0.927 27.773 28.738 -0.064 0.000 0.951 166 Q HN 0.321 nan 8.270 nan 0.000 0.469 167 Y N -1.283 119.026 120.300 0.015 0.000 2.519 167 Y HA 0.087 4.637 4.550 -0.000 0.000 0.287 167 Y C 1.171 177.072 175.900 0.001 0.000 1.128 167 Y CA 0.709 58.803 58.100 -0.010 0.000 1.282 167 Y CB 0.509 38.942 38.460 -0.045 0.000 1.027 167 Y HN 0.069 nan 8.280 nan 0.000 0.551 168 L N -2.500 118.826 121.223 0.173 0.000 3.128 168 L HA 0.362 4.701 4.340 -0.000 0.000 0.277 168 L C 2.051 179.055 176.870 0.224 0.000 1.171 168 L CA 0.403 55.358 54.840 0.191 0.000 1.008 168 L CB -0.096 42.081 42.059 0.197 0.000 1.442 168 L HN -0.040 nan 8.230 nan 0.000 0.584 169 A N 1.126 124.068 122.820 0.203 0.000 2.067 169 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 169 A C 1.831 179.559 177.584 0.240 0.000 1.158 169 A CA 1.701 53.910 52.037 0.286 0.000 0.661 169 A CB -0.385 18.782 19.000 0.280 0.000 0.801 169 A HN 0.558 nan 8.150 nan 0.000 0.452 170 D N 0.015 120.510 120.400 0.158 0.000 2.350 170 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 170 D C 1.336 177.699 176.300 0.106 0.000 0.968 170 D CA 0.714 54.787 54.000 0.121 0.000 0.894 170 D CB -0.335 40.515 40.800 0.083 0.000 0.909 170 D HN 0.502 nan 8.370 nan 0.000 0.520 171 L N 0.012 121.302 121.223 0.113 0.000 2.664 171 L HA 0.202 4.542 4.340 -0.000 0.000 0.233 171 L C 0.200 177.035 176.870 -0.059 0.000 1.113 171 L CA -0.156 54.726 54.840 0.070 0.000 0.896 171 L CB 1.024 43.189 42.059 0.177 0.000 1.163 171 L HN -0.188 nan 8.230 nan 0.000 0.497 172 V N -0.726 119.116 119.914 -0.121 0.000 2.472 172 V HA 0.219 4.339 4.120 -0.000 0.000 0.290 172 V C 0.828 176.677 176.094 -0.409 0.000 1.037 172 V CA 0.023 62.084 62.300 -0.398 0.000 0.908 172 V CB 1.740 33.147 31.823 -0.695 0.000 0.985 172 V HN 0.070 nan 8.190 nan 0.000 0.454 173 S N 3.049 118.561 115.700 -0.314 0.000 2.505 173 S HA 0.334 4.804 4.470 -0.000 0.000 0.216 173 S C -0.203 174.404 174.600 0.013 0.000 1.018 173 S CA 0.115 58.263 58.200 -0.088 0.000 0.911 173 S CB 0.234 63.426 63.200 -0.013 0.000 0.818 173 S HN 0.656 nan 8.310 nan 0.000 0.497 174 F N 0.535 120.287 119.950 -0.331 0.000 2.615 174 F HA 0.647 5.174 4.527 -0.000 0.000 0.312 174 F C -0.737 174.887 175.800 -0.295 0.000 1.119 174 F CA -0.565 57.344 58.000 -0.153 0.000 0.979 174 F CB 0.929 39.920 39.000 -0.016 0.000 1.266 174 F HN -0.048 nan 8.300 nan 0.000 0.444 175 G N 3.011 111.197 108.800 -1.022 0.000 2.566 175 G HA2 0.762 4.721 3.960 -0.000 0.000 0.311 175 G HA3 0.762 4.721 3.960 -0.000 0.000 0.311 175 G C -1.983 172.213 174.900 -1.173 0.000 1.322 175 G CA -0.591 44.023 45.100 -0.810 0.000 0.969 175 G HN 1.027 nan 8.290 nan 0.000 0.490 176 A N 1.928 124.258 122.820 -0.816 0.000 2.355 176 A HA 0.798 5.118 4.320 -0.000 0.000 0.324 176 A C -0.690 176.661 177.584 -0.388 0.000 1.117 176 A CA -0.644 51.050 52.037 -0.571 0.000 0.785 176 A CB 1.195 20.107 19.000 -0.146 0.000 1.254 176 A HN 0.561 nan 8.150 nan 0.000 0.453 177 I N 2.530 122.867 120.570 -0.389 0.000 2.355 177 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 177 I C 1.021 177.068 176.117 -0.118 0.000 0.999 177 I CA -0.129 61.010 61.300 -0.268 0.000 1.163 177 I CB 0.611 38.416 38.000 -0.326 0.000 1.316 177 I HN 0.784 nan 8.210 nan 0.000 0.454 178 G N 3.778 112.517 108.800 -0.101 0.000 2.634 178 G HA2 0.342 4.302 3.960 -0.000 0.000 0.255 178 G HA3 0.342 4.302 3.960 -0.000 0.000 0.255 178 G C 1.001 175.875 174.900 -0.043 0.000 1.205 178 G CA 0.183 45.248 45.100 -0.060 0.000 0.884 178 G HN 0.745 nan 8.290 nan 0.000 0.549 179 A N 0.153 122.953 122.820 -0.035 0.000 1.940 179 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 179 A C 2.360 179.929 177.584 -0.025 0.000 1.176 179 A CA 1.499 53.530 52.037 -0.011 0.000 0.631 179 A CB -0.276 18.719 19.000 -0.009 0.000 0.814 179 A HN 0.640 nan 8.150 nan 0.000 0.446 180 R N -0.896 119.573 120.500 -0.051 0.000 2.280 180 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 180 R C 1.139 177.381 176.300 -0.097 0.000 1.043 180 R CA 1.418 57.482 56.100 -0.060 0.000 1.006 180 R CB -0.094 30.170 30.300 -0.061 0.000 0.885 180 R HN 0.735 nan 8.270 nan 0.000 0.467 181 T N -5.442 109.030 114.554 -0.137 0.000 3.058 181 T HA 0.108 4.458 4.350 -0.000 0.000 0.278 181 T C 1.426 176.080 174.700 -0.077 0.000 0.974 181 T CA -0.223 61.737 62.100 -0.233 0.000 0.893 181 T CB 0.654 69.127 68.868 -0.659 0.000 1.138 181 T HN -0.174 nan 8.240 nan 0.000 0.529 182 T N 2.815 117.381 114.554 0.019 0.000 2.803 182 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 182 T C 1.575 176.278 174.700 0.006 0.000 1.052 182 T CA 1.523 63.692 62.100 0.114 0.000 1.136 182 T CB -0.251 68.686 68.868 0.115 0.000 0.864 182 T HN 0.564 nan 8.240 nan 0.000 0.467 183 E N 0.837 121.029 120.200 -0.014 0.000 2.481 183 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 183 E C 0.705 177.300 176.600 -0.008 0.000 1.047 183 E CA -0.184 56.200 56.400 -0.027 0.000 0.867 183 E CB 0.210 29.897 29.700 -0.021 0.000 0.858 183 E HN 0.189 nan 8.360 nan 0.000 0.513 184 S N 0.804 116.521 115.700 0.028 0.000 2.465 184 S HA 0.018 4.488 4.470 -0.000 0.000 0.279 184 S C 0.900 175.545 174.600 0.076 0.000 1.201 184 S CA -0.517 57.733 58.200 0.082 0.000 1.053 184 S CB 1.440 64.760 63.200 0.200 0.000 0.953 184 S HN 0.042 nan 8.310 nan 0.000 0.488 185 Q N 4.477 124.286 119.800 0.016 0.000 2.077 185 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 185 Q C 1.721 177.674 176.000 -0.079 0.000 0.989 185 Q CA 2.345 58.122 55.803 -0.043 0.000 0.853 185 Q CB -0.561 28.154 28.738 -0.038 0.000 0.907 185 Q HN 0.853 nan 8.270 nan 0.000 0.418 186 L N -0.532 120.651 121.223 -0.066 0.000 2.083 186 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 186 L C 1.687 178.357 176.870 -0.333 0.000 1.083 186 L CA 2.020 56.747 54.840 -0.188 0.000 0.752 186 L CB -0.355 41.591 42.059 -0.187 0.000 0.899 186 L HN 0.366 nan 8.230 nan 0.000 0.433 187 H N -1.021 117.982 119.070 -0.112 0.000 2.470 187 H HA 0.053 4.609 4.556 -0.000 0.000 0.289 187 H C 2.213 177.529 175.328 -0.020 0.000 1.033 187 H CA 1.223 57.217 56.048 -0.090 0.000 1.331 187 H CB 0.030 29.779 29.762 -0.021 0.000 1.414 187 H HN 0.290 nan 8.280 nan 0.000 0.545 188 R N 0.619 121.178 120.500 0.099 0.000 2.092 188 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 188 R C 1.784 178.028 176.300 -0.094 0.000 1.119 188 R CA 1.320 57.464 56.100 0.074 0.000 0.970 188 R CB -0.035 30.215 30.300 -0.083 0.000 0.864 188 R HN 0.507 nan 8.270 nan 0.000 0.440 189 E N 0.850 120.888 120.200 -0.270 0.000 2.106 189 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 189 E C 1.947 178.365 176.600 -0.304 0.000 0.984 189 E CA 0.836 57.060 56.400 -0.294 0.000 0.806 189 E CB -0.098 29.467 29.700 -0.225 0.000 0.750 189 E HN 0.124 nan 8.360 nan 0.000 0.458 190 L N 1.166 122.049 121.223 -0.566 0.000 2.046 190 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 190 L C 2.251 178.955 176.870 -0.277 0.000 1.077 190 L CA 2.034 56.442 54.840 -0.719 0.000 0.747 190 L CB -0.565 41.106 42.059 -0.646 0.000 0.896 190 L HN 0.025 nan 8.230 nan 0.000 0.432 191 A N -0.513 122.220 122.820 -0.146 0.000 1.940 191 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 191 A C 2.468 180.043 177.584 -0.014 0.000 1.176 191 A CA 2.010 54.000 52.037 -0.078 0.000 0.631 191 A CB -1.267 17.757 19.000 0.040 0.000 0.814 191 A HN 0.715 nan 8.150 nan 0.000 0.446 192 S N -1.011 114.731 115.700 0.069 0.000 2.500 192 S HA 0.103 4.573 4.470 -0.000 0.000 0.239 192 S C 1.466 176.119 174.600 0.088 0.000 0.989 192 S CA 1.249 59.527 58.200 0.130 0.000 0.951 192 S CB -0.449 62.934 63.200 0.304 0.000 0.759 192 S HN 0.756 nan 8.310 nan 0.000 0.523 193 G N 0.215 109.059 108.800 0.073 0.000 3.192 193 G HA2 0.445 4.405 3.960 -0.000 0.000 0.239 193 G HA3 0.445 4.405 3.960 -0.000 0.000 0.239 193 G C 0.084 174.949 174.900 -0.058 0.000 1.084 193 G CA -0.489 44.659 45.100 0.080 0.000 0.784 193 G HN 0.427 nan 8.290 nan 0.000 0.540 194 L N 1.174 122.273 121.223 -0.206 0.000 2.350 194 L HA 0.257 4.596 4.340 -0.000 0.000 0.275 194 L C 0.892 177.400 176.870 -0.603 0.000 1.099 194 L CA -0.498 54.035 54.840 -0.512 0.000 0.808 194 L CB 1.839 43.445 42.059 -0.754 0.000 1.149 194 L HN -0.043 nan 8.230 nan 0.000 0.442 195 S N 2.631 117.935 115.700 -0.660 0.000 2.803 195 S HA 0.199 4.669 4.470 -0.000 0.000 0.228 195 S C -0.414 174.087 174.600 -0.165 0.000 0.953 195 S CA -0.025 58.005 58.200 -0.284 0.000 0.983 195 S CB -0.825 62.344 63.200 -0.052 0.000 0.784 195 S HN 0.442 nan 8.310 nan 0.000 0.498 196 F N -2.065 117.926 119.950 0.067 0.000 2.711 196 F HA 0.666 5.193 4.527 -0.000 0.000 0.313 196 F C -3.444 172.426 175.800 0.117 0.000 1.141 196 F CA -3.500 54.556 58.000 0.094 0.000 0.941 196 F CB -0.198 38.836 39.000 0.057 0.000 1.349 196 F HN -0.343 nan 8.300 nan 0.000 0.464 197 P HA 0.273 nan 4.420 nan 0.000 0.268 197 P C -1.027 176.434 177.300 0.269 0.000 1.205 197 P CA -0.147 63.196 63.100 0.405 0.000 0.771 197 P CB 1.032 33.032 31.700 0.500 0.000 0.858 198 V N 3.232 123.176 119.914 0.050 0.000 2.444 198 V HA 0.568 4.688 4.120 -0.000 0.000 0.294 198 V C 0.615 176.324 176.094 -0.642 0.000 1.022 198 V CA -0.481 61.616 62.300 -0.339 0.000 0.850 198 V CB 1.747 33.329 31.823 -0.400 0.000 0.992 198 V HN 0.696 nan 8.190 nan 0.000 0.426 199 G N 3.706 112.009 108.800 -0.829 0.000 2.322 199 G HA2 0.606 4.566 3.960 -0.000 0.000 0.309 199 G HA3 0.606 4.566 3.960 -0.000 0.000 0.309 199 G C -1.029 173.544 174.900 -0.545 0.000 1.121 199 G CA -0.234 44.331 45.100 -0.892 0.000 0.886 199 G HN 0.422 nan 8.290 nan 0.000 0.447 200 F N 1.667 121.466 119.950 -0.252 0.000 2.404 200 F HA 0.366 4.893 4.527 -0.000 0.000 0.354 200 F C 1.007 176.779 175.800 -0.048 0.000 1.122 200 F CA -0.538 57.391 58.000 -0.118 0.000 1.080 200 F CB 1.830 40.781 39.000 -0.083 0.000 1.131 200 F HN 0.195 nan 8.300 nan 0.000 0.471 201 K N 3.593 124.080 120.400 0.144 0.000 2.237 201 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 201 K C 0.421 177.086 176.600 0.110 0.000 1.015 201 K CA -0.646 55.709 56.287 0.113 0.000 0.949 201 K CB 0.549 33.089 32.500 0.067 0.000 0.976 201 K HN 0.722 nan 8.250 nan 0.000 0.472 202 N N 0.379 119.137 118.700 0.097 0.000 2.267 202 N HA -0.047 4.693 4.740 -0.000 0.000 0.226 202 N C 0.270 175.812 175.510 0.052 0.000 1.314 202 N CA -0.344 52.750 53.050 0.072 0.000 0.887 202 N CB 0.275 38.806 38.487 0.073 0.000 1.120 202 N HN 0.535 nan 8.380 nan 0.000 0.440 203 G N -0.932 107.890 108.800 0.036 0.000 2.614 203 G HA2 0.070 4.030 3.960 -0.000 0.000 0.239 203 G HA3 0.070 4.030 3.960 -0.000 0.000 0.239 203 G C 1.264 176.181 174.900 0.028 0.000 1.240 203 G CA 0.098 45.212 45.100 0.024 0.000 0.842 203 G HN 0.738 nan 8.290 nan 0.000 0.584 204 T N -1.110 113.457 114.554 0.021 0.000 2.929 204 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 204 T C 1.596 176.312 174.700 0.027 0.000 1.085 204 T CA 1.466 63.581 62.100 0.025 0.000 1.125 204 T CB -0.089 68.789 68.868 0.016 0.000 0.874 204 T HN 0.641 nan 8.240 nan 0.000 0.494 205 D N 1.609 122.022 120.400 0.022 0.000 2.363 205 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 205 D C 1.664 177.979 176.300 0.025 0.000 1.020 205 D CA 0.661 54.673 54.000 0.021 0.000 0.892 205 D CB -0.887 39.922 40.800 0.014 0.000 0.900 205 D HN 0.579 nan 8.370 nan 0.000 0.531 206 G N 0.214 109.033 108.800 0.033 0.000 2.184 206 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 206 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 206 G C 0.413 175.333 174.900 0.034 0.000 0.975 206 G CA 0.670 45.793 45.100 0.038 0.000 0.642 206 G HN 0.633 nan 8.290 nan 0.000 0.536 207 T N -0.927 113.643 114.554 0.027 0.000 2.909 207 T HA 0.619 4.969 4.350 -0.000 0.000 0.286 207 T C 1.083 175.800 174.700 0.028 0.000 1.002 207 T CA -0.123 61.992 62.100 0.024 0.000 1.074 207 T CB 2.309 71.186 68.868 0.015 0.000 0.984 207 T HN 0.385 nan 8.240 nan 0.000 0.495 208 L N 1.474 122.714 121.223 0.028 0.000 2.513 208 L HA 0.285 4.625 4.340 -0.000 0.000 0.222 208 L C 1.708 178.590 176.870 0.020 0.000 1.096 208 L CA 0.924 55.785 54.840 0.035 0.000 0.857 208 L CB -0.758 41.326 42.059 0.041 0.000 1.026 208 L HN 0.551 nan 8.230 nan 0.000 0.469 209 N N -0.292 118.414 118.700 0.010 0.000 2.104 209 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 209 N C 1.897 177.394 175.510 -0.021 0.000 1.024 209 N CA 1.897 54.945 53.050 -0.002 0.000 0.853 209 N CB -0.571 37.914 38.487 -0.003 0.000 1.008 209 N HN 0.394 nan 8.380 nan 0.000 0.424 210 V N -1.940 117.959 119.914 -0.023 0.000 2.515 210 V HA 0.014 4.134 4.120 -0.000 0.000 0.250 210 V C 2.073 178.110 176.094 -0.094 0.000 1.058 210 V CA 1.648 63.919 62.300 -0.050 0.000 1.064 210 V CB -1.165 30.639 31.823 -0.032 0.000 0.675 210 V HN 0.270 nan 8.190 nan 0.000 0.461 211 A N 0.281 123.068 122.820 -0.056 0.000 1.930 211 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 211 A C 2.327 179.850 177.584 -0.102 0.000 1.176 211 A CA 1.699 53.696 52.037 -0.068 0.000 0.632 211 A CB -0.634 18.398 19.000 0.053 0.000 0.819 211 A HN 0.413 nan 8.150 nan 0.000 0.445 212 V N 0.826 120.714 119.914 -0.043 0.000 2.307 212 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 212 V C 2.110 178.160 176.094 -0.073 0.000 1.045 212 V CA 2.239 64.524 62.300 -0.025 0.000 1.024 212 V CB -0.824 31.004 31.823 0.009 0.000 0.651 212 V HN 0.481 nan 8.190 nan 0.000 0.449 213 D N 0.671 121.015 120.400 -0.093 0.000 2.123 213 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 213 D C 2.215 178.396 176.300 -0.199 0.000 0.992 213 D CA 1.690 55.626 54.000 -0.108 0.000 0.833 213 D CB -0.402 40.340 40.800 -0.096 0.000 0.954 213 D HN 0.449 nan 8.370 nan 0.000 0.455 214 A N 0.383 122.974 122.820 -0.382 0.000 1.877 214 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 214 A C 2.553 179.713 177.584 -0.707 0.000 1.186 214 A CA 1.403 52.982 52.037 -0.763 0.000 0.620 214 A CB -0.997 17.116 19.000 -1.478 0.000 0.822 214 A HN 0.359 nan 8.150 nan 0.000 0.443 215 C N -1.045 117.972 119.300 -0.471 0.000 2.429 215 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 215 C C 2.917 177.914 174.990 0.012 0.000 1.262 215 C CA 1.102 60.072 59.018 -0.079 0.000 1.733 215 C CB -1.108 26.664 27.740 0.053 0.000 2.010 215 C HN 0.591 nan 8.230 nan 0.000 0.483 216 Q N 0.620 120.418 119.800 -0.004 0.000 2.061 216 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 216 Q C 2.492 178.591 176.000 0.166 0.000 0.984 216 Q CA 2.214 58.061 55.803 0.073 0.000 0.846 216 Q CB -0.702 28.069 28.738 0.054 0.000 0.902 216 Q HN 0.734 nan 8.270 nan 0.000 0.421 217 A N 0.428 123.306 122.820 0.096 0.000 1.970 217 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 217 A C 2.205 180.000 177.584 0.352 0.000 1.170 217 A CA 1.358 53.518 52.037 0.204 0.000 0.645 217 A CB -0.400 18.629 19.000 0.049 0.000 0.816 217 A HN 0.340 nan 8.150 nan 0.000 0.447 218 A N -0.203 122.730 122.820 0.189 0.000 2.067 218 A HA 0.275 4.595 4.320 -0.000 0.000 0.219 218 A C 2.251 179.964 177.584 0.215 0.000 1.158 218 A CA 1.485 53.662 52.037 0.233 0.000 0.661 218 A CB -0.645 18.529 19.000 0.290 0.000 0.801 218 A HN 0.942 nan 8.150 nan 0.000 0.452 219 A N -1.033 121.889 122.820 0.170 0.000 2.119 219 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 219 A C 0.868 178.415 177.584 -0.062 0.000 1.153 219 A CA 0.680 52.739 52.037 0.036 0.000 0.692 219 A CB -0.393 18.593 19.000 -0.024 0.000 0.799 219 A HN 0.641 nan 8.150 nan 0.000 0.458 220 H N -1.258 117.846 119.070 0.057 0.000 2.544 220 H HA 0.489 5.045 4.556 -0.000 0.000 0.342 220 H C 0.368 175.610 175.328 -0.143 0.000 1.185 220 H CA 0.151 56.161 56.048 -0.063 0.000 1.264 220 H CB 1.182 30.855 29.762 -0.148 0.000 1.607 220 H HN 0.154 nan 8.280 nan 0.000 0.550 221 S N 1.489 117.163 115.700 -0.043 0.000 2.548 221 S HA 0.164 4.634 4.470 -0.000 0.000 0.277 221 S C -0.743 173.695 174.600 -0.271 0.000 1.315 221 S CA -0.382 57.786 58.200 -0.054 0.000 1.050 221 S CB 0.029 63.231 63.200 0.003 0.000 0.918 221 S HN 0.577 nan 8.310 nan 0.000 0.497 222 H N 1.948 121.131 119.070 0.188 0.000 2.949 222 H HA 0.379 4.935 4.556 -0.000 0.000 0.356 222 H C -0.922 174.571 175.328 0.275 0.000 1.212 222 H CA -0.655 55.532 56.048 0.231 0.000 1.136 222 H CB 1.449 31.337 29.762 0.210 0.000 1.869 222 H HN 0.732 nan 8.280 nan 0.000 0.556 223 H N 1.534 120.731 119.070 0.213 0.000 2.638 223 H HA 0.191 4.747 4.556 -0.000 0.000 0.317 223 H C -0.661 174.757 175.328 0.150 0.000 1.006 223 H CA -0.405 55.695 56.048 0.086 0.000 1.222 223 H CB 0.982 30.764 29.762 0.034 0.000 1.419 223 H HN 0.328 nan 8.280 nan 0.000 0.489 224 F N 0.220 120.223 119.950 0.089 0.000 2.613 224 F HA 0.543 5.069 4.527 -0.000 0.000 0.342 224 F C -0.280 175.532 175.800 0.019 0.000 1.066 224 F CA -1.616 56.410 58.000 0.044 0.000 1.002 224 F CB 1.048 40.050 39.000 0.003 0.000 1.319 224 F HN 0.175 nan 8.300 nan 0.000 0.495 225 M N 2.345 122.085 119.600 0.233 0.000 2.319 225 M HA 0.355 4.835 4.480 -0.000 0.000 0.343 225 M C 0.207 176.627 176.300 0.199 0.000 1.364 225 M CA 0.001 55.371 55.300 0.117 0.000 1.292 225 M CB 0.079 32.734 32.600 0.093 0.000 1.432 225 M HN 0.972 nan 8.290 nan 0.000 0.448 226 G N 2.072 110.892 108.800 0.033 0.000 2.938 226 G HA2 0.776 4.736 3.960 -0.000 0.000 0.258 226 G HA3 0.776 4.736 3.960 -0.000 0.000 0.258 226 G C -0.790 174.136 174.900 0.044 0.000 1.356 226 G CA -0.568 44.596 45.100 0.107 0.000 1.052 226 G HN 0.535 nan 8.290 nan 0.000 0.550 227 V N -1.906 118.035 119.914 0.044 0.000 2.769 227 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 227 V C 0.509 176.594 176.094 -0.016 0.000 1.061 227 V CA -0.358 61.951 62.300 0.015 0.000 0.931 227 V CB 0.922 32.762 31.823 0.029 0.000 1.010 227 V HN 1.107 nan 8.190 nan 0.000 0.433 228 T N -0.016 114.530 114.554 -0.014 0.000 2.766 228 T HA 0.283 4.633 4.350 -0.000 0.000 0.295 228 T C 0.927 175.618 174.700 -0.014 0.000 1.024 228 T CA -0.384 61.713 62.100 -0.005 0.000 1.018 228 T CB 0.586 69.467 68.868 0.022 0.000 1.002 228 T HN 0.686 nan 8.240 nan 0.000 0.532 229 K N 0.146 120.546 120.400 0.000 0.000 2.281 229 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 229 K C 1.621 178.128 176.600 -0.156 0.000 1.046 229 K CA 1.367 57.600 56.287 -0.090 0.000 0.938 229 K CB -0.332 32.119 32.500 -0.082 0.000 0.737 229 K HN 0.714 nan 8.250 nan 0.000 0.458 230 H N -0.834 118.194 119.070 -0.070 0.000 2.524 230 H HA 0.127 4.683 4.556 -0.000 0.000 0.280 230 H C 0.804 176.109 175.328 -0.039 0.000 1.018 230 H CA 0.417 56.435 56.048 -0.050 0.000 1.165 230 H CB 0.582 30.323 29.762 -0.035 0.000 1.411 230 H HN 0.355 nan 8.280 nan 0.000 0.569 231 G N 1.283 110.110 108.800 0.046 0.000 2.132 231 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.234 231 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.234 231 G C 0.022 174.949 174.900 0.044 0.000 0.989 231 G CA 0.151 45.271 45.100 0.034 0.000 0.676 231 G HN 0.211 nan 8.290 nan 0.000 0.522 232 V N 0.899 120.834 119.914 0.035 0.000 2.472 232 V HA 0.778 4.898 4.120 -0.000 0.000 0.290 232 V C 1.051 177.151 176.094 0.009 0.000 1.037 232 V CA -0.366 61.945 62.300 0.018 0.000 0.908 232 V CB 1.600 33.425 31.823 0.004 0.000 0.985 232 V HN 1.179 nan 8.190 nan 0.000 0.454 233 A N 3.748 126.574 122.820 0.010 0.000 2.511 233 A HA 0.660 4.980 4.320 -0.000 0.000 0.242 233 A C 0.349 177.923 177.584 -0.017 0.000 1.069 233 A CA 0.610 52.651 52.037 0.006 0.000 0.763 233 A CB 0.020 19.030 19.000 0.016 0.000 1.001 233 A HN 1.547 nan 8.150 nan 0.000 0.498 234 A N 2.129 124.926 122.820 -0.038 0.000 2.556 234 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 234 A C -0.459 177.060 177.584 -0.108 0.000 1.091 234 A CA -0.700 51.297 52.037 -0.066 0.000 0.704 234 A CB 0.674 19.628 19.000 -0.078 0.000 1.300 234 A HN 0.778 nan 8.150 nan 0.000 0.406 235 I N 2.175 122.684 120.570 -0.102 0.000 2.576 235 I HA 0.118 4.288 4.170 -0.000 0.000 0.288 235 I C 0.036 175.997 176.117 -0.261 0.000 1.126 235 I CA 0.745 61.965 61.300 -0.134 0.000 1.362 235 I CB 0.405 38.377 38.000 -0.047 0.000 1.419 235 I HN 0.511 nan 8.210 nan 0.000 0.533 236 T N 4.589 118.871 114.554 -0.453 0.000 2.743 236 T HA 0.271 4.621 4.350 -0.000 0.000 0.292 236 T C 0.215 174.557 174.700 -0.596 0.000 0.972 236 T CA -0.554 61.185 62.100 -0.601 0.000 0.967 236 T CB 0.809 69.066 68.868 -1.018 0.000 0.926 236 T HN 0.439 nan 8.240 nan 0.000 0.459 237 T N 3.723 117.993 114.554 -0.474 0.000 2.799 237 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 237 T C 0.739 175.306 174.700 -0.221 0.000 0.973 237 T CA -0.743 61.061 62.100 -0.494 0.000 1.035 237 T CB 0.957 69.499 68.868 -0.542 0.000 0.932 237 T HN 0.752 nan 8.240 nan 0.000 0.469 238 T N -0.137 114.373 114.554 -0.074 0.000 2.950 238 T HA 0.499 4.849 4.350 -0.000 0.000 0.288 238 T C 0.979 175.688 174.700 0.014 0.000 1.035 238 T CA -1.005 61.110 62.100 0.025 0.000 1.028 238 T CB 2.064 71.033 68.868 0.169 0.000 1.109 238 T HN 0.470 nan 8.240 nan 0.000 0.514 239 K N 0.241 120.647 120.400 0.010 0.000 2.262 239 K HA 0.389 4.709 4.320 -0.000 0.000 0.200 239 K C 0.846 177.444 176.600 -0.002 0.000 1.049 239 K CA 0.765 57.048 56.287 -0.006 0.000 0.979 239 K CB -0.522 31.965 32.500 -0.022 0.000 0.773 239 K HN 1.191 nan 8.250 nan 0.000 0.474 240 G N 0.869 109.686 108.800 0.028 0.000 2.712 240 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 240 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 240 G C -1.543 173.346 174.900 -0.019 0.000 1.181 240 G CA -0.627 44.487 45.100 0.024 0.000 0.762 240 G HN 0.264 nan 8.290 nan 0.000 0.641 241 N N 0.838 119.535 118.700 -0.004 0.000 2.491 241 N HA 0.329 5.069 4.740 -0.000 0.000 0.274 241 N C 1.153 176.641 175.510 -0.036 0.000 1.023 241 N CA -0.227 52.800 53.050 -0.038 0.000 0.902 241 N CB 1.413 39.907 38.487 0.011 0.000 1.267 241 N HN 0.730 nan 8.380 nan 0.000 0.503 242 E N 2.476 122.578 120.200 -0.164 0.000 2.489 242 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 242 E C -0.436 176.183 176.600 0.032 0.000 1.057 242 E CA 0.612 56.944 56.400 -0.113 0.000 0.866 242 E CB -0.330 29.260 29.700 -0.184 0.000 0.916 242 E HN 0.662 nan 8.360 nan 0.000 0.500 243 H N 0.054 119.199 119.070 0.125 0.000 2.539 243 H HA 0.315 4.871 4.556 -0.000 0.000 0.293 243 H C -0.527 174.965 175.328 0.273 0.000 1.156 243 H CA -0.888 55.272 56.048 0.186 0.000 1.012 243 H CB 0.101 29.962 29.762 0.165 0.000 1.600 243 H HN 0.071 nan 8.280 nan 0.000 0.538 244 C N 1.944 121.454 119.300 0.350 0.000 2.350 244 C HA 0.481 4.941 4.460 -0.000 0.000 0.348 244 C C -0.082 175.159 174.990 0.417 0.000 1.260 244 C CA -0.645 58.563 59.018 0.316 0.000 1.966 244 C CB -1.099 26.839 27.740 0.330 0.000 2.380 244 C HN 0.599 nan 8.230 nan 0.000 0.535 245 F N 0.376 120.483 119.950 0.262 0.000 2.662 245 F HA 0.771 5.298 4.527 -0.000 0.000 0.312 245 F C -0.996 174.957 175.800 0.255 0.000 1.113 245 F CA -1.343 56.791 58.000 0.223 0.000 0.951 245 F CB 0.405 39.512 39.000 0.177 0.000 1.344 245 F HN 0.210 nan 8.300 nan 0.000 0.462 246 V N 2.962 123.103 119.914 0.379 0.000 2.498 246 V HA 0.341 4.460 4.120 -0.000 0.000 0.279 246 V C 0.074 176.364 176.094 0.327 0.000 1.048 246 V CA -0.434 62.027 62.300 0.268 0.000 0.967 246 V CB 1.222 33.171 31.823 0.211 0.000 0.988 246 V HN 0.610 nan 8.190 nan 0.000 0.473 247 I N 6.036 126.744 120.570 0.229 0.000 2.330 247 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 247 I C -0.336 175.889 176.117 0.180 0.000 1.001 247 I CA -0.368 61.069 61.300 0.230 0.000 1.193 247 I CB 1.348 39.469 38.000 0.202 0.000 1.345 247 I HN 0.365 nan 8.210 nan 0.000 0.461 248 L N 7.568 128.900 121.223 0.182 0.000 2.315 248 L HA 0.318 4.658 4.340 -0.000 0.000 0.283 248 L C 0.676 177.653 176.870 0.178 0.000 1.089 248 L CA -0.167 54.772 54.840 0.165 0.000 0.833 248 L CB 0.322 42.480 42.059 0.166 0.000 1.170 248 L HN 0.695 nan 8.230 nan 0.000 0.442 249 R N 1.416 122.011 120.500 0.159 0.000 2.549 249 R HA 0.474 4.814 4.340 -0.000 0.000 0.399 249 R C 0.398 176.795 176.300 0.161 0.000 0.964 249 R CA -0.030 56.173 56.100 0.172 0.000 1.173 249 R CB 0.151 30.540 30.300 0.149 0.000 1.535 249 R HN 0.622 nan 8.270 nan 0.000 0.551 250 G N -0.341 108.545 108.800 0.144 0.000 2.553 250 G HA2 0.231 4.190 3.960 -0.000 0.000 0.242 250 G HA3 0.231 4.190 3.960 -0.000 0.000 0.242 250 G C 0.284 175.239 174.900 0.091 0.000 1.277 250 G CA -0.180 44.993 45.100 0.122 0.000 0.910 250 G HN 1.318 nan 8.290 nan 0.000 0.576 251 G N -2.367 106.481 108.800 0.079 0.000 2.315 251 G HA2 0.434 4.394 3.960 -0.000 0.000 0.296 251 G HA3 0.434 4.394 3.960 -0.000 0.000 0.296 251 G C 0.530 175.457 174.900 0.045 0.000 1.289 251 G CA 0.521 45.657 45.100 0.059 0.000 0.996 251 G HN 1.088 nan 8.290 nan 0.000 0.487 252 K N 0.178 120.598 120.400 0.035 0.000 2.063 252 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 252 K C 2.465 179.077 176.600 0.021 0.000 1.048 252 K CA 1.771 58.074 56.287 0.026 0.000 0.928 252 K CB -0.223 32.290 32.500 0.021 0.000 0.713 252 K HN 0.502 nan 8.250 nan 0.000 0.442 253 K N 0.687 121.099 120.400 0.020 0.000 2.280 253 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 253 K C 0.442 177.048 176.600 0.010 0.000 1.047 253 K CA 1.432 57.727 56.287 0.013 0.000 0.942 253 K CB -0.050 32.458 32.500 0.012 0.000 0.739 253 K HN 0.294 nan 8.250 nan 0.000 0.457 254 G N -0.002 108.809 108.800 0.018 0.000 2.381 254 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.672 254 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.672 254 G C -0.483 174.432 174.900 0.025 0.000 1.324 254 G CA -0.333 44.776 45.100 0.016 0.000 0.975 254 G HN 0.305 nan 8.290 nan 0.000 0.593 255 T N -1.625 112.946 114.554 0.028 0.000 2.791 255 T HA 0.407 4.757 4.350 -0.000 0.000 0.323 255 T C 0.789 175.463 174.700 -0.044 0.000 1.082 255 T CA 0.909 63.038 62.100 0.048 0.000 1.084 255 T CB 0.960 69.881 68.868 0.089 0.000 0.992 255 T HN 2.090 nan 8.240 nan 0.000 0.547 256 N N -0.345 118.353 118.700 -0.003 0.000 2.595 256 N HA 0.080 4.820 4.740 -0.000 0.000 0.291 256 N C -0.364 175.171 175.510 0.042 0.000 1.706 256 N CA -0.804 52.234 53.050 -0.021 0.000 0.867 256 N CB -0.657 37.856 38.487 0.043 0.000 1.414 256 N HN 0.865 nan 8.380 nan 0.000 0.492 257 Y N -1.183 119.147 120.300 0.050 0.000 2.507 257 Y HA 0.449 4.999 4.550 -0.000 0.000 0.254 257 Y C -0.600 175.321 175.900 0.035 0.000 1.171 257 Y CA -1.387 56.748 58.100 0.057 0.000 1.238 257 Y CB -0.348 38.146 38.460 0.057 0.000 1.148 257 Y HN 0.061 nan 8.280 nan 0.000 0.525 258 D N 0.079 120.339 120.400 -0.234 0.000 2.277 258 D HA 0.506 5.146 4.640 -0.000 0.000 0.250 258 D C 1.374 177.645 176.300 -0.049 0.000 1.032 258 D CA -0.285 53.617 54.000 -0.162 0.000 0.947 258 D CB 1.882 42.505 40.800 -0.296 0.000 1.159 258 D HN 0.090 nan 8.370 nan 0.000 0.460 259 A N 1.373 124.185 122.820 -0.014 0.000 1.986 259 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 259 A C 2.012 179.592 177.584 -0.007 0.000 1.171 259 A CA 1.836 53.876 52.037 0.004 0.000 0.640 259 A CB -0.762 18.242 19.000 0.007 0.000 0.811 259 A HN 0.640 nan 8.150 nan 0.000 0.451 260 K N -0.562 119.822 120.400 -0.028 0.000 2.076 260 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 260 K C 2.353 178.940 176.600 -0.021 0.000 1.051 260 K CA 1.228 57.500 56.287 -0.024 0.000 0.949 260 K CB -0.119 32.362 32.500 -0.033 0.000 0.726 260 K HN 0.409 nan 8.250 nan 0.000 0.443 261 S N 0.086 115.764 115.700 -0.037 0.000 2.353 261 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 261 S C 1.901 176.506 174.600 0.008 0.000 1.035 261 S CA 1.453 59.639 58.200 -0.024 0.000 1.025 261 S CB -0.328 62.841 63.200 -0.051 0.000 0.902 261 S HN 0.083 nan 8.310 nan 0.000 0.440 262 V N 2.102 122.027 119.914 0.018 0.000 2.278 262 V HA -0.298 3.821 4.120 -0.000 0.000 0.251 262 V C 2.603 178.717 176.094 0.033 0.000 1.062 262 V CA 1.972 64.296 62.300 0.040 0.000 1.038 262 V CB -1.223 30.630 31.823 0.050 0.000 0.646 262 V HN 0.574 nan 8.190 nan 0.000 0.447 263 A N -0.931 121.901 122.820 0.021 0.000 1.929 263 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 263 A C 2.158 179.754 177.584 0.019 0.000 1.176 263 A CA 1.572 53.620 52.037 0.019 0.000 0.628 263 A CB -0.456 18.552 19.000 0.013 0.000 0.816 263 A HN 0.612 nan 8.150 nan 0.000 0.444 264 E N -0.126 120.083 120.200 0.014 0.000 2.097 264 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 264 E C 2.293 178.907 176.600 0.024 0.000 1.000 264 E CA 1.150 57.559 56.400 0.015 0.000 0.804 264 E CB -0.273 29.433 29.700 0.009 0.000 0.740 264 E HN 0.637 nan 8.360 nan 0.000 0.454 265 A N 1.295 124.134 122.820 0.032 0.000 1.877 265 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 265 A C 1.953 179.565 177.584 0.046 0.000 1.186 265 A CA 1.572 53.636 52.037 0.045 0.000 0.620 265 A CB -0.305 18.730 19.000 0.058 0.000 0.822 265 A HN 0.040 nan 8.150 nan 0.000 0.443 266 K N -0.373 120.052 120.400 0.043 0.000 2.209 266 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 266 K C 1.932 178.553 176.600 0.035 0.000 1.048 266 K CA 0.997 57.309 56.287 0.042 0.000 0.940 266 K CB -0.227 32.295 32.500 0.036 0.000 0.729 266 K HN 0.449 nan 8.250 nan 0.000 0.451 267 A N 0.559 123.397 122.820 0.029 0.000 2.169 267 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 267 A C 1.664 179.263 177.584 0.025 0.000 1.153 267 A CA 0.728 52.780 52.037 0.025 0.000 0.756 267 A CB -0.011 19.000 19.000 0.019 0.000 0.813 267 A HN 0.247 nan 8.150 nan 0.000 0.471 268 Q N -0.594 119.224 119.800 0.030 0.000 2.402 268 Q HA 0.233 4.573 4.340 -0.000 0.000 0.206 268 Q C -0.247 175.774 176.000 0.035 0.000 0.919 268 Q CA -0.134 55.686 55.803 0.030 0.000 0.923 268 Q CB 0.078 28.834 28.738 0.030 0.000 1.048 268 Q HN 0.577 nan 8.270 nan 0.000 0.515 269 L N 3.077 124.325 121.223 0.043 0.000 2.455 269 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 269 L C -1.958 174.938 176.870 0.043 0.000 1.174 269 L CA -1.582 53.288 54.840 0.050 0.000 0.869 269 L CB -0.298 41.797 42.059 0.060 0.000 1.130 269 L HN -0.036 nan 8.230 nan 0.000 0.474 270 P HA 0.158 nan 4.420 nan 0.000 0.275 270 P C -0.600 176.725 177.300 0.040 0.000 1.266 270 P CA -0.652 62.472 63.100 0.039 0.000 0.793 270 P CB 0.453 32.177 31.700 0.041 0.000 1.074 271 A N 0.452 123.293 122.820 0.034 0.000 2.584 271 A HA 0.348 4.668 4.320 -0.000 0.000 0.239 271 A C 1.447 179.054 177.584 0.038 0.000 1.043 271 A CA 0.914 52.970 52.037 0.033 0.000 0.756 271 A CB -1.697 17.319 19.000 0.027 0.000 0.963 271 A HN 0.957 nan 8.150 nan 0.000 0.511 272 G N 1.961 110.786 108.800 0.041 0.000 2.176 272 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 272 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 272 G C 0.521 175.461 174.900 0.067 0.000 0.979 272 G CA 0.391 45.520 45.100 0.048 0.000 0.641 272 G HN 1.270 nan 8.290 nan 0.000 0.530 273 S N 0.931 116.674 115.700 0.072 0.000 2.573 273 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 273 S C 0.778 175.439 174.600 0.101 0.000 1.346 273 S CA -0.251 58.007 58.200 0.096 0.000 1.034 273 S CB 0.630 63.886 63.200 0.093 0.000 0.879 273 S HN 0.488 nan 8.310 nan 0.000 0.528 274 N N 0.592 119.375 118.700 0.138 0.000 2.413 274 N HA 0.342 5.082 4.740 -0.000 0.000 0.266 274 N C 0.556 176.120 175.510 0.091 0.000 1.238 274 N CA -0.254 52.868 53.050 0.120 0.000 0.972 274 N CB 0.238 38.837 38.487 0.186 0.000 1.210 274 N HN 0.686 nan 8.380 nan 0.000 0.547 275 G N -0.087 108.717 108.800 0.006 0.000 2.554 275 G HA2 0.286 4.245 3.960 -0.000 0.000 0.238 275 G HA3 0.286 4.245 3.960 -0.000 0.000 0.238 275 G C 0.149 175.051 174.900 0.003 0.000 1.259 275 G CA -0.344 44.742 45.100 -0.024 0.000 0.843 275 G HN 0.378 nan 8.290 nan 0.000 0.582 276 L N 1.021 122.274 121.223 0.051 0.000 2.397 276 L HA 0.390 4.730 4.340 -0.000 0.000 0.271 276 L C 0.665 177.589 176.870 0.090 0.000 1.148 276 L CA -0.258 54.655 54.840 0.123 0.000 0.825 276 L CB 1.311 43.438 42.059 0.113 0.000 1.117 276 L HN 0.534 nan 8.230 nan 0.000 0.456 277 M N 4.000 123.723 119.600 0.206 0.000 2.436 277 M HA 0.559 5.039 4.480 -0.000 0.000 0.331 277 M C -1.326 175.076 176.300 0.171 0.000 1.135 277 M CA -0.361 55.038 55.300 0.165 0.000 0.987 277 M CB 1.687 34.478 32.600 0.319 0.000 1.687 277 M HN 0.419 nan 8.290 nan 0.000 0.445 278 I N 3.427 124.067 120.570 0.116 0.000 2.355 278 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 278 I C -0.787 175.402 176.117 0.121 0.000 0.999 278 I CA -0.775 60.625 61.300 0.168 0.000 1.163 278 I CB 1.417 39.566 38.000 0.249 0.000 1.316 278 I HN 0.620 nan 8.210 nan 0.000 0.454 279 D N 5.550 126.051 120.400 0.168 0.000 2.339 279 D HA 0.045 4.685 4.640 -0.000 0.000 0.256 279 D C 0.631 177.094 176.300 0.272 0.000 1.214 279 D CA 0.186 54.281 54.000 0.159 0.000 0.877 279 D CB 0.693 41.611 40.800 0.196 0.000 1.111 279 D HN 0.279 nan 8.370 nan 0.000 0.478 280 Y N 1.772 122.073 120.300 0.003 0.000 2.293 280 Y HA -0.052 4.497 4.550 -0.000 0.000 0.291 280 Y C 1.931 177.793 175.900 -0.064 0.000 1.137 280 Y CA 0.289 58.345 58.100 -0.073 0.000 1.202 280 Y CB -0.729 37.680 38.460 -0.085 0.000 0.990 280 Y HN 0.286 nan 8.280 nan 0.000 0.537 281 S N -2.152 113.621 115.700 0.121 0.000 2.495 281 S HA 0.330 4.800 4.470 -0.000 0.000 0.273 281 S C -0.039 174.571 174.600 0.016 0.000 1.156 281 S CA 0.355 58.534 58.200 -0.035 0.000 1.032 281 S CB 0.082 63.136 63.200 -0.243 0.000 1.160 281 S HN 0.542 nan 8.310 nan 0.000 0.489 282 H N -0.830 118.279 119.070 0.066 0.000 1.452 282 H HA -0.228 4.328 4.556 -0.000 0.000 0.090 282 H C 1.381 176.752 175.328 0.071 0.000 0.910 282 H CA 1.377 57.463 56.048 0.062 0.000 1.901 282 H CB -1.578 28.217 29.762 0.056 0.000 2.257 282 H HN 0.684 nan 8.280 nan 0.000 0.961 283 G N -0.455 108.475 108.800 0.216 0.000 2.598 283 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 283 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 283 G C 1.164 176.152 174.900 0.145 0.000 1.131 283 G CA 1.019 46.208 45.100 0.148 0.000 0.785 283 G HN 0.462 nan 8.290 nan 0.000 0.539 284 N N 0.110 118.911 118.700 0.168 0.000 2.373 284 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 284 N C 1.787 177.360 175.510 0.105 0.000 1.082 284 N CA 0.242 53.416 53.050 0.207 0.000 0.885 284 N CB 0.418 39.054 38.487 0.248 0.000 0.977 284 N HN 0.090 nan 8.380 nan 0.000 0.462 285 S N 0.143 115.878 115.700 0.059 0.000 2.575 285 S HA 0.115 4.585 4.470 -0.000 0.000 0.215 285 S C 0.307 174.921 174.600 0.023 0.000 0.966 285 S CA -0.321 57.884 58.200 0.008 0.000 0.911 285 S CB -0.303 62.896 63.200 -0.003 0.000 0.780 285 S HN 0.390 nan 8.310 nan 0.000 0.514 286 N N 1.325 120.059 118.700 0.057 0.000 2.716 286 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 286 N C -0.576 174.952 175.510 0.031 0.000 1.033 286 N CA 0.313 53.393 53.050 0.050 0.000 0.727 286 N CB -0.511 38.004 38.487 0.047 0.000 0.950 286 N HN 0.113 nan 8.380 nan 0.000 0.541 287 K N -0.507 119.915 120.400 0.038 0.000 3.218 287 K HA -0.175 4.145 4.320 -0.000 0.000 0.276 287 K C -1.745 174.868 176.600 0.022 0.000 1.173 287 K CA 1.208 57.518 56.287 0.037 0.000 0.812 287 K CB -1.134 31.387 32.500 0.035 0.000 1.275 287 K HN 0.599 nan 8.250 nan 0.000 0.504 288 D N -0.664 119.741 120.400 0.008 0.000 2.369 288 D HA 0.130 4.770 4.640 -0.000 0.000 0.212 288 D C 0.690 176.938 176.300 -0.087 0.000 1.326 288 D CA -0.489 53.473 54.000 -0.063 0.000 0.933 288 D CB 0.056 40.785 40.800 -0.117 0.000 1.516 288 D HN -0.051 nan 8.370 nan 0.000 0.557 289 F N 2.802 122.731 119.950 -0.036 0.000 2.250 289 F HA 0.047 4.574 4.527 -0.000 0.000 0.301 289 F C 1.714 177.487 175.800 -0.046 0.000 1.077 289 F CA 0.629 58.602 58.000 -0.046 0.000 1.348 289 F CB -0.307 38.668 39.000 -0.041 0.000 1.040 289 F HN 0.175 nan 8.300 nan 0.000 0.509 290 R N 0.663 120.758 120.500 -0.676 0.000 2.189 290 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 290 R C 1.340 177.505 176.300 -0.224 0.000 1.092 290 R CA 0.972 56.793 56.100 -0.465 0.000 0.989 290 R CB -0.538 29.440 30.300 -0.536 0.000 0.876 290 R HN 0.318 nan 8.270 nan 0.000 0.457 291 N N 0.941 119.527 118.700 -0.190 0.000 2.520 291 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 291 N C 1.309 176.709 175.510 -0.183 0.000 1.068 291 N CA 0.794 53.752 53.050 -0.154 0.000 0.911 291 N CB -0.024 38.394 38.487 -0.116 0.000 0.961 291 N HN 0.374 nan 8.380 nan 0.000 0.446 292 Q N 0.333 120.061 119.800 -0.119 0.000 2.002 292 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 292 Q C -0.680 175.171 176.000 -0.249 0.000 0.988 292 Q CA 1.509 57.237 55.803 -0.124 0.000 0.843 292 Q CB -1.226 27.539 28.738 0.046 0.000 0.908 292 Q HN 0.346 nan 8.270 nan 0.000 0.420 293 P HA -0.176 nan 4.420 nan 0.000 0.218 293 P C 0.512 177.678 177.300 -0.223 0.000 1.146 293 P CA 1.499 64.499 63.100 -0.167 0.000 0.813 293 P CB -0.058 31.586 31.700 -0.094 0.000 0.778 294 K N -1.088 119.172 120.400 -0.233 0.000 2.228 294 K HA 0.010 4.329 4.320 -0.000 0.000 0.202 294 K C 1.880 178.275 176.600 -0.342 0.000 1.051 294 K CA 0.749 56.907 56.287 -0.215 0.000 0.960 294 K CB -0.557 31.855 32.500 -0.146 0.000 0.743 294 K HN 0.021 nan 8.250 nan 0.000 0.458 295 V N 2.186 121.745 119.914 -0.592 0.000 2.307 295 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 295 V C 2.102 177.686 176.094 -0.849 0.000 1.045 295 V CA 1.914 63.613 62.300 -1.001 0.000 1.024 295 V CB -0.639 30.467 31.823 -1.194 0.000 0.651 295 V HN 0.372 nan 8.190 nan 0.000 0.449 296 N N 0.693 118.832 118.700 -0.935 0.000 2.137 296 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 296 N C 1.449 176.816 175.510 -0.238 0.000 1.017 296 N CA 1.915 54.596 53.050 -0.616 0.000 0.859 296 N CB -0.261 38.033 38.487 -0.322 0.000 1.002 296 N HN 0.482 nan 8.380 nan 0.000 0.428 297 D N -0.663 119.617 120.400 -0.200 0.000 2.117 297 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 297 D C 2.002 178.272 176.300 -0.050 0.000 0.982 297 D CA 0.746 54.691 54.000 -0.092 0.000 0.828 297 D CB -0.356 40.400 40.800 -0.074 0.000 0.967 297 D HN 0.127 nan 8.370 nan 0.000 0.464 298 V N 0.729 120.617 119.914 -0.044 0.000 2.427 298 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 298 V C 2.533 178.667 176.094 0.067 0.000 1.051 298 V CA 0.922 63.256 62.300 0.058 0.000 1.048 298 V CB -0.172 31.782 31.823 0.217 0.000 0.666 298 V HN 0.049 nan 8.190 nan 0.000 0.456 299 V N -1.619 118.317 119.914 0.036 0.000 2.446 299 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 299 V C 2.500 178.637 176.094 0.073 0.000 1.039 299 V CA 1.616 63.972 62.300 0.093 0.000 1.045 299 V CB -0.349 31.569 31.823 0.157 0.000 0.681 299 V HN 0.601 nan 8.190 nan 0.000 0.459 300 C N 0.302 119.629 119.300 0.046 0.000 2.376 300 C HA -0.256 4.204 4.460 -0.000 0.000 0.275 300 C C 2.829 177.834 174.990 0.025 0.000 1.200 300 C CA 1.961 60.999 59.018 0.033 0.000 1.756 300 C CB -0.907 26.841 27.740 0.012 0.000 2.050 300 C HN 0.762 nan 8.230 nan 0.000 0.460 301 E N 0.260 120.472 120.200 0.019 0.000 2.097 301 E HA -0.299 4.050 4.350 -0.000 0.000 0.196 301 E C 2.079 178.694 176.600 0.025 0.000 1.000 301 E CA 1.636 58.047 56.400 0.018 0.000 0.804 301 E CB -0.287 29.423 29.700 0.017 0.000 0.740 301 E HN 0.700 nan 8.360 nan 0.000 0.454 302 Q N 0.174 119.997 119.800 0.038 0.000 2.050 302 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 302 Q C 2.429 178.448 176.000 0.032 0.000 0.980 302 Q CA 1.699 57.525 55.803 0.038 0.000 0.840 302 Q CB -0.106 28.664 28.738 0.054 0.000 0.898 302 Q HN 0.429 nan 8.270 nan 0.000 0.424 303 I N 0.690 121.282 120.570 0.036 0.000 2.113 303 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 303 I C 2.499 178.627 176.117 0.018 0.000 1.070 303 I CA 1.050 62.367 61.300 0.027 0.000 1.332 303 I CB -0.551 37.467 38.000 0.030 0.000 1.044 303 I HN 0.170 nan 8.210 nan 0.000 0.402 304 A N 0.950 123.780 122.820 0.016 0.000 1.927 304 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 304 A C 1.845 179.435 177.584 0.009 0.000 1.185 304 A CA 2.240 54.283 52.037 0.010 0.000 0.639 304 A CB -0.782 18.223 19.000 0.008 0.000 0.820 304 A HN 0.492 nan 8.150 nan 0.000 0.451 305 N N -0.926 117.780 118.700 0.011 0.000 2.449 305 N HA 0.198 4.938 4.740 -0.000 0.000 0.191 305 N C 0.986 176.502 175.510 0.011 0.000 1.161 305 N CA 1.102 54.158 53.050 0.010 0.000 0.863 305 N CB 0.422 38.915 38.487 0.011 0.000 0.980 305 N HN 0.743 nan 8.380 nan 0.000 0.458 306 G N 0.509 109.316 108.800 0.012 0.000 2.159 306 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.170 306 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.170 306 G C -0.197 174.711 174.900 0.013 0.000 1.007 306 G CA -0.419 44.688 45.100 0.010 0.000 0.672 306 G HN 0.256 nan 8.290 nan 0.000 0.507 307 E N 1.437 121.647 120.200 0.018 0.000 2.161 307 E HA 0.263 4.613 4.350 -0.000 0.000 0.263 307 E C 1.402 178.013 176.600 0.017 0.000 1.185 307 E CA -0.164 56.249 56.400 0.021 0.000 0.938 307 E CB -0.081 29.638 29.700 0.030 0.000 1.023 307 E HN 0.310 nan 8.360 nan 0.000 0.433 308 N N 3.581 122.289 118.700 0.014 0.000 2.416 308 N HA -0.061 4.679 4.740 -0.000 0.000 0.177 308 N C 1.038 176.553 175.510 0.008 0.000 1.036 308 N CA 0.912 53.966 53.050 0.008 0.000 0.901 308 N CB 0.116 38.606 38.487 0.006 0.000 0.976 308 N HN 0.503 nan 8.380 nan 0.000 0.444 309 A N 0.907 123.738 122.820 0.017 0.000 2.067 309 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 309 A C 1.113 178.711 177.584 0.022 0.000 1.158 309 A CA 0.354 52.405 52.037 0.022 0.000 0.661 309 A CB -0.265 18.755 19.000 0.034 0.000 0.801 309 A HN 0.160 nan 8.150 nan 0.000 0.452 310 I N 1.332 121.917 120.570 0.024 0.000 2.322 310 I HA 0.099 4.269 4.170 -0.000 0.000 0.292 310 I C 1.211 177.322 176.117 -0.010 0.000 1.060 310 I CA 0.221 61.536 61.300 0.024 0.000 1.309 310 I CB 1.265 39.296 38.000 0.050 0.000 1.415 310 I HN 0.294 nan 8.210 nan 0.000 0.492 311 T N 0.748 115.273 114.554 -0.048 0.000 3.010 311 T HA 0.348 4.698 4.350 -0.000 0.000 0.257 311 T C 0.545 175.168 174.700 -0.129 0.000 1.020 311 T CA -0.241 61.803 62.100 -0.093 0.000 0.938 311 T CB 0.637 69.422 68.868 -0.137 0.000 1.049 311 T HN 0.630 nan 8.240 nan 0.000 0.522 312 G N 0.951 109.683 108.800 -0.114 0.000 2.718 312 G HA2 0.611 4.571 3.960 -0.000 0.000 0.295 312 G HA3 0.611 4.571 3.960 -0.000 0.000 0.295 312 G C -1.354 173.483 174.900 -0.104 0.000 1.421 312 G CA -0.345 44.673 45.100 -0.137 0.000 0.902 312 G HN 0.812 nan 8.290 nan 0.000 0.501 313 V N -1.295 118.514 119.914 -0.175 0.000 3.102 313 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 313 V C -0.458 175.449 176.094 -0.312 0.000 1.135 313 V CA -1.250 60.874 62.300 -0.293 0.000 1.022 313 V CB 2.037 33.519 31.823 -0.569 0.000 1.056 313 V HN 1.003 nan 8.190 nan 0.000 0.436 314 M N 3.020 122.411 119.600 -0.348 0.000 2.395 314 M HA 0.784 5.264 4.480 -0.000 0.000 0.307 314 M C -2.020 174.114 176.300 -0.276 0.000 1.091 314 M CA -0.559 54.598 55.300 -0.237 0.000 0.919 314 M CB 1.811 34.372 32.600 -0.065 0.000 1.662 314 M HN 0.802 nan 8.290 nan 0.000 0.440 315 I N 3.263 123.725 120.570 -0.180 0.000 2.569 315 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 315 I C -0.876 175.212 176.117 -0.047 0.000 1.088 315 I CA -0.535 60.712 61.300 -0.088 0.000 1.047 315 I CB 2.457 40.416 38.000 -0.069 0.000 1.237 315 I HN 0.642 nan 8.210 nan 0.000 0.421 316 E N 4.414 124.591 120.200 -0.038 0.000 2.109 316 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 316 E C -0.880 175.701 176.600 -0.030 0.000 0.954 316 E CA -0.347 56.010 56.400 -0.072 0.000 0.779 316 E CB 1.855 31.472 29.700 -0.138 0.000 1.093 316 E HN 0.485 nan 8.360 nan 0.000 0.401 317 S N 3.984 119.667 115.700 -0.029 0.000 2.536 317 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 317 S C -1.190 173.383 174.600 -0.044 0.000 1.134 317 S CA -0.807 57.430 58.200 0.061 0.000 0.897 317 S CB 1.555 64.888 63.200 0.222 0.000 1.094 317 S HN 0.432 nan 8.310 nan 0.000 0.473 318 N N 1.951 120.686 118.700 0.058 0.000 2.697 318 N HA 0.527 5.267 4.740 -0.000 0.000 0.272 318 N C 1.255 176.960 175.510 0.325 0.000 1.381 318 N CA -0.775 52.270 53.050 -0.008 0.000 0.797 318 N CB 1.366 39.792 38.487 -0.101 0.000 1.523 318 N HN 0.663 nan 8.380 nan 0.000 0.518 319 I N 0.596 121.346 120.570 0.301 0.000 2.065 319 I HA -0.304 3.866 4.170 -0.000 0.000 0.236 319 I C 0.512 176.771 176.117 0.236 0.000 1.028 319 I CA 1.330 62.794 61.300 0.274 0.000 1.299 319 I CB -0.280 37.820 38.000 0.166 0.000 1.015 319 I HN 0.392 nan 8.210 nan 0.000 0.396 320 N N 1.378 120.157 118.700 0.133 0.000 2.430 320 N HA 0.219 4.959 4.740 -0.000 0.000 0.298 320 N C -0.544 174.968 175.510 0.004 0.000 1.130 320 N CA -0.480 52.622 53.050 0.086 0.000 0.894 320 N CB 1.147 39.677 38.487 0.071 0.000 1.209 320 N HN 0.316 nan 8.380 nan 0.000 0.503 321 E N 0.028 120.206 120.200 -0.036 0.000 2.620 321 E HA 0.465 4.815 4.350 -0.000 0.000 0.255 321 E C 0.806 177.198 176.600 -0.347 0.000 1.346 321 E CA -0.649 55.628 56.400 -0.205 0.000 1.013 321 E CB 0.104 29.717 29.700 -0.145 0.000 1.131 321 E HN 0.619 nan 8.360 nan 0.000 0.608 322 G N 0.667 108.983 108.800 -0.808 0.000 2.598 322 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.269 322 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.269 322 G C -0.532 174.151 174.900 -0.361 0.000 1.289 322 G CA 0.257 44.928 45.100 -0.716 0.000 0.926 322 G HN 1.178 nan 8.290 nan 0.000 0.567 323 N N -0.817 117.763 118.700 -0.200 0.000 2.697 323 N HA 0.624 5.364 4.740 -0.000 0.000 0.272 323 N C -0.718 174.742 175.510 -0.083 0.000 1.381 323 N CA -0.006 52.970 53.050 -0.123 0.000 0.797 323 N CB 1.426 39.861 38.487 -0.087 0.000 1.523 323 N HN 1.320 nan 8.380 nan 0.000 0.518 324 Q N -0.614 119.132 119.800 -0.089 0.000 2.389 324 Q HA 0.648 4.988 4.340 -0.000 0.000 0.277 324 Q C -0.472 175.476 176.000 -0.086 0.000 1.082 324 Q CA -1.376 54.379 55.803 -0.080 0.000 0.810 324 Q CB 1.778 30.462 28.738 -0.091 0.000 1.374 324 Q HN 0.756 nan 8.270 nan 0.000 0.422 325 G N 1.424 110.188 108.800 -0.060 0.000 2.606 325 G HA2 0.419 4.379 3.960 -0.000 0.000 0.252 325 G HA3 0.419 4.379 3.960 -0.000 0.000 0.252 325 G C -0.536 174.313 174.900 -0.086 0.000 1.206 325 G CA -0.686 44.379 45.100 -0.057 0.000 0.861 325 G HN 0.511 nan 8.290 nan 0.000 0.561 326 I N 2.151 122.671 120.570 -0.082 0.000 2.353 326 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 326 I C -1.269 174.813 176.117 -0.058 0.000 0.992 326 I CA -1.061 60.180 61.300 -0.098 0.000 1.268 326 I CB 1.371 39.310 38.000 -0.102 0.000 1.387 326 I HN 0.443 nan 8.210 nan 0.000 0.478 336 Y N 1.657 121.958 120.300 0.002 0.000 2.954 336 Y HA -0.075 4.475 4.550 -0.000 0.000 0.351 336 Y C 1.290 177.197 175.900 0.012 0.000 1.282 336 Y CA 2.808 60.914 58.100 0.011 0.000 1.614 336 Y CB 0.390 38.849 38.460 -0.001 0.000 1.183 336 Y HN 0.862 nan 8.280 nan 0.000 0.566 337 G N 3.205 111.826 108.800 -0.298 0.000 2.132 337 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.234 337 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.234 337 G C -0.828 174.034 174.900 -0.063 0.000 0.989 337 G CA -0.031 44.950 45.100 -0.198 0.000 0.676 337 G HN 0.783 nan 8.290 nan 0.000 0.522 338 V N 0.624 120.511 119.914 -0.045 0.000 2.540 338 V HA 0.707 4.826 4.120 -0.000 0.000 0.302 338 V C 0.860 176.923 176.094 -0.051 0.000 1.035 338 V CA -0.136 62.133 62.300 -0.053 0.000 0.873 338 V CB 1.791 33.583 31.823 -0.053 0.000 0.992 338 V HN 0.576 nan 8.190 nan 0.000 0.428 339 S N 4.314 119.967 115.700 -0.079 0.000 2.525 339 S HA 0.157 4.626 4.470 -0.000 0.000 0.285 339 S C 1.070 175.593 174.600 -0.128 0.000 1.283 339 S CA -0.395 57.763 58.200 -0.069 0.000 1.072 339 S CB 0.026 63.178 63.200 -0.080 0.000 0.867 339 S HN 0.709 nan 8.310 nan 0.000 0.492 340 I N 3.065 123.501 120.570 -0.223 0.000 3.680 340 I HA 0.164 4.334 4.170 -0.000 0.000 0.306 340 I C 0.751 176.834 176.117 -0.057 0.000 1.260 340 I CA -0.027 61.130 61.300 -0.239 0.000 1.201 340 I CB -0.866 36.823 38.000 -0.519 0.000 1.009 340 I HN 0.638 nan 8.210 nan 0.000 0.467 341 T N -2.436 112.129 114.554 0.018 0.000 1.654 341 T HA 0.314 4.663 4.350 -0.000 0.000 0.183 341 T C -0.011 174.714 174.700 0.042 0.000 0.710 341 T CA -0.427 61.727 62.100 0.090 0.000 1.182 341 T CB -0.128 68.849 68.868 0.183 0.000 3.311 341 T HN 0.007 nan 8.240 nan 0.000 0.424 342 D N 1.855 122.284 120.400 0.048 0.000 2.362 342 D HA 0.544 5.184 4.640 -0.000 0.000 0.242 342 D C -0.019 176.252 176.300 -0.049 0.000 1.132 342 D CA -0.033 53.974 54.000 0.012 0.000 0.907 342 D CB 0.792 41.593 40.800 0.003 0.000 1.195 342 D HN 0.812 nan 8.370 nan 0.000 0.429 343 A N 1.559 124.349 122.820 -0.051 0.000 2.454 343 A HA 0.330 4.650 4.320 -0.000 0.000 0.260 343 A C -0.048 177.421 177.584 -0.191 0.000 1.106 343 A CA -0.349 51.596 52.037 -0.154 0.000 0.780 343 A CB -0.046 18.942 19.000 -0.020 0.000 1.044 343 A HN 0.608 nan 8.150 nan 0.000 0.498 344 C N 3.011 122.122 119.300 -0.316 0.000 2.391 344 C HA 0.606 5.066 4.460 -0.000 0.000 0.339 344 C C 0.898 175.699 174.990 -0.315 0.000 1.205 344 C CA -0.796 58.090 59.018 -0.219 0.000 1.937 344 C CB 0.365 28.011 27.740 -0.156 0.000 2.341 344 C HN 0.855 nan 8.230 nan 0.000 0.516 345 I N 1.258 121.807 120.570 -0.034 0.000 3.060 345 I HA 0.543 4.713 4.170 -0.000 0.000 0.285 345 I C 0.660 176.790 176.117 0.021 0.000 1.190 345 I CA 0.292 61.634 61.300 0.069 0.000 1.363 345 I CB 0.054 38.146 38.000 0.152 0.000 1.396 345 I HN 0.703 nan 8.210 nan 0.000 0.607 346 G N 2.198 111.035 108.800 0.063 0.000 2.535 346 G HA2 0.090 4.050 3.960 -0.000 0.000 0.303 346 G HA3 0.090 4.050 3.960 -0.000 0.000 0.303 346 G C 0.114 175.118 174.900 0.174 0.000 1.237 346 G CA -0.699 44.471 45.100 0.116 0.000 0.986 346 G HN 1.066 nan 8.290 nan 0.000 0.494 347 W N -0.184 121.161 121.300 0.076 0.000 2.355 347 W HA -0.084 4.576 4.660 -0.000 0.000 0.309 347 W C 1.875 178.414 176.519 0.034 0.000 1.206 347 W CA 1.601 58.986 57.345 0.066 0.000 1.284 347 W CB 0.163 29.651 29.460 0.046 0.000 1.145 347 W HN 0.756 nan 8.180 nan 0.000 0.502 348 E N -0.366 119.770 120.200 -0.106 0.000 2.077 348 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 348 E C 2.009 178.473 176.600 -0.226 0.000 0.989 348 E CA 2.134 58.413 56.400 -0.201 0.000 0.800 348 E CB -0.321 29.364 29.700 -0.025 0.000 0.746 348 E HN 0.171 nan 8.360 nan 0.000 0.452 349 T N 0.407 114.888 114.554 -0.121 0.000 2.833 349 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 349 T C 1.914 176.521 174.700 -0.154 0.000 1.054 349 T CA 1.578 63.623 62.100 -0.092 0.000 1.135 349 T CB -0.268 68.598 68.868 -0.003 0.000 0.869 349 T HN 0.173 nan 8.240 nan 0.000 0.466 350 T N 1.511 115.913 114.554 -0.254 0.000 2.732 350 T HA -0.046 4.303 4.350 -0.000 0.000 0.261 350 T C 1.896 176.345 174.700 -0.418 0.000 1.040 350 T CA 1.177 63.105 62.100 -0.286 0.000 1.145 350 T CB -0.269 68.418 68.868 -0.302 0.000 0.866 350 T HN 0.535 nan 8.240 nan 0.000 0.427 351 E N 0.997 120.751 120.200 -0.743 0.000 2.114 351 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 351 E C 1.554 177.973 176.600 -0.302 0.000 1.008 351 E CA 1.601 57.633 56.400 -0.614 0.000 0.810 351 E CB -0.045 29.228 29.700 -0.711 0.000 0.739 351 E HN 0.388 nan 8.360 nan 0.000 0.456 352 D N -0.414 119.841 120.400 -0.242 0.000 2.213 352 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 352 D C 2.036 178.276 176.300 -0.100 0.000 0.961 352 D CA 0.451 54.368 54.000 -0.138 0.000 0.853 352 D CB 0.147 40.883 40.800 -0.107 0.000 0.967 352 D HN 0.114 nan 8.370 nan 0.000 0.496 353 V N 1.379 121.234 119.914 -0.098 0.000 2.407 353 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 353 V C 2.553 178.633 176.094 -0.022 0.000 1.055 353 V CA 1.162 63.438 62.300 -0.039 0.000 1.049 353 V CB -0.255 31.570 31.823 0.002 0.000 0.662 353 V HN 0.193 nan 8.190 nan 0.000 0.455 354 L N -0.875 120.308 121.223 -0.066 0.000 2.072 354 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 354 L C 2.716 179.559 176.870 -0.045 0.000 1.079 354 L CA 1.407 56.214 54.840 -0.054 0.000 0.752 354 L CB -0.513 41.493 42.059 -0.088 0.000 0.906 354 L HN 0.232 nan 8.230 nan 0.000 0.436 355 R N 0.085 120.549 120.500 -0.060 0.000 2.096 355 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 355 R C 2.258 178.541 176.300 -0.030 0.000 1.127 355 R CA 1.123 57.198 56.100 -0.043 0.000 0.968 355 R CB -0.268 30.003 30.300 -0.048 0.000 0.861 355 R HN 0.255 nan 8.270 nan 0.000 0.440 356 K N 0.912 121.294 120.400 -0.030 0.000 2.032 356 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 356 K C 2.022 178.620 176.600 -0.004 0.000 1.048 356 K CA 1.234 57.510 56.287 -0.019 0.000 0.927 356 K CB -0.110 32.377 32.500 -0.022 0.000 0.712 356 K HN 0.031 nan 8.250 nan 0.000 0.441 357 L N 1.033 122.260 121.223 0.006 0.000 2.017 357 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 357 L C 2.251 179.124 176.870 0.004 0.000 1.073 357 L CA 2.116 56.969 54.840 0.021 0.000 0.745 357 L CB -0.825 41.255 42.059 0.036 0.000 0.894 357 L HN 0.248 nan 8.230 nan 0.000 0.432 358 A N -0.451 122.364 122.820 -0.008 0.000 1.883 358 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 358 A C 2.473 180.052 177.584 -0.009 0.000 1.186 358 A CA 2.157 54.187 52.037 -0.012 0.000 0.624 358 A CB -1.314 17.676 19.000 -0.016 0.000 0.822 358 A HN 0.586 nan 8.150 nan 0.000 0.444 359 A N -0.204 122.611 122.820 -0.009 0.000 1.917 359 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 359 A C 2.490 180.072 177.584 -0.004 0.000 1.182 359 A CA 2.389 54.421 52.037 -0.008 0.000 0.633 359 A CB -1.040 17.954 19.000 -0.010 0.000 0.819 359 A HN 1.190 nan 8.150 nan 0.000 0.448 360 A N -0.794 122.027 122.820 0.000 0.000 2.015 360 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 360 A C 2.180 179.767 177.584 0.004 0.000 1.163 360 A CA 1.592 53.632 52.037 0.005 0.000 0.646 360 A CB -0.682 18.326 19.000 0.013 0.000 0.806 360 A HN 0.376 nan 8.150 nan 0.000 0.448 361 V N 0.019 119.934 119.914 0.001 0.000 2.270 361 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 361 V C 2.527 178.618 176.094 -0.004 0.000 1.043 361 V CA 2.079 64.377 62.300 -0.003 0.000 1.014 361 V CB -0.847 30.971 31.823 -0.009 0.000 0.645 361 V HN 0.526 nan 8.190 nan 0.000 0.447 362 R N -0.186 120.311 120.500 -0.005 0.000 2.139 362 R HA -0.257 4.083 4.340 -0.000 0.000 0.243 362 R C 2.386 178.685 176.300 -0.003 0.000 1.145 362 R CA 1.771 57.868 56.100 -0.005 0.000 0.976 362 R CB -0.316 29.981 30.300 -0.005 0.000 0.866 362 R HN 0.427 nan 8.270 nan 0.000 0.449 363 Q N 0.797 120.596 119.800 -0.002 0.000 2.096 363 Q HA -0.076 4.264 4.340 -0.000 0.000 0.197 363 Q C 1.901 177.901 176.000 0.001 0.000 0.964 363 Q CA 1.440 57.243 55.803 -0.000 0.000 0.838 363 Q CB -0.111 28.627 28.738 0.000 0.000 0.906 363 Q HN 0.152 nan 8.270 nan 0.000 0.444 364 R N -0.345 120.157 120.500 0.002 0.000 2.120 364 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 364 R C 2.152 178.452 176.300 0.001 0.000 1.123 364 R CA 1.148 57.249 56.100 0.003 0.000 0.975 364 R CB 0.010 30.312 30.300 0.003 0.000 0.866 364 R HN 0.173 nan 8.270 nan 0.000 0.446 365 R N 0.411 120.910 120.500 -0.001 0.000 2.080 365 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 365 R C 1.537 177.837 176.300 -0.001 0.000 1.137 365 R CA 2.136 58.234 56.100 -0.002 0.000 0.943 365 R CB -0.192 30.106 30.300 -0.003 0.000 0.846 365 R HN 0.326 nan 8.270 nan 0.000 0.431 366 E N 0.018 120.217 120.200 -0.001 0.000 2.494 366 E HA -0.010 4.339 4.350 -0.000 0.000 0.193 366 E C 1.261 177.862 176.600 0.001 0.000 1.074 366 E CA 0.145 56.544 56.400 -0.000 0.000 0.867 366 E CB 0.328 30.028 29.700 -0.001 0.000 0.924 366 E HN 0.080 nan 8.360 nan 0.000 0.502 367 V N 0.517 120.432 119.914 0.001 0.000 3.052 367 V HA -0.012 4.108 4.120 -0.000 0.000 0.254 367 V C 0.757 176.853 176.094 0.003 0.000 1.100 367 V CA 0.479 62.780 62.300 0.002 0.000 1.112 367 V CB -0.273 31.552 31.823 0.003 0.000 0.738 367 V HN 0.305 nan 8.190 nan 0.000 0.469 368 N N 0.000 118.701 118.700 0.002 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.051 53.050 0.002 0.000 0.885 368 N CB 0.000 38.488 38.487 0.001 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667