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_F DATA FIRST_RESID 18 DATA SEQUENCE GAEEDVRILG YDPLASPALL QVQIPATPTS LETAKRGRRE AIDIITGKDD DATA SEQUENCE RVLVIVGPCS IHDLEAAQEY ALRLKKLSDE LKGDLSIIMR AYLEKPRXXV DATA SEQUENCE GWKGLINDPD 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 XXGKAGLKYG 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 0.000 174.903 174.900 0.005 0.000 0.946 18 G CA 0.000 45.102 45.100 0.004 0.000 0.502 19 A N 0.167 122.991 122.820 0.006 0.000 2.445 19 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 19 A C 0.374 177.964 177.584 0.009 0.000 1.075 19 A CA 0.102 52.144 52.037 0.007 0.000 0.777 19 A CB 0.576 19.581 19.000 0.008 0.000 1.013 19 A HN 0.725 nan 8.150 nan 0.000 0.493 20 E N 1.732 121.937 120.200 0.009 0.000 2.035 20 E HA 0.333 4.683 4.350 -0.000 0.000 0.271 20 E C -0.608 176.000 176.600 0.013 0.000 0.953 20 E CA -0.069 56.337 56.400 0.010 0.000 0.777 20 E CB 0.289 29.993 29.700 0.007 0.000 1.104 20 E HN 0.720 nan 8.360 nan 0.000 0.408 21 E N 2.743 122.954 120.200 0.019 0.000 2.416 21 E HA 0.170 4.520 4.350 -0.000 0.000 0.273 21 E C -0.873 175.746 176.600 0.031 0.000 0.935 21 E CA -0.838 55.578 56.400 0.026 0.000 0.784 21 E CB 1.385 31.105 29.700 0.034 0.000 1.301 21 E HN 0.407 nan 8.360 nan 0.000 0.454 22 D N 0.142 120.563 120.400 0.035 0.000 2.945 22 D HA -0.162 4.478 4.640 -0.000 0.000 0.225 22 D C 0.938 177.237 176.300 -0.001 0.000 1.158 22 D CA 1.139 55.155 54.000 0.027 0.000 0.805 22 D CB -1.596 39.249 40.800 0.076 0.000 1.098 22 D HN 0.305 nan 8.370 nan 0.000 0.426 23 V N -2.742 117.170 119.914 -0.003 0.000 3.217 23 V HA 0.024 4.144 4.120 -0.000 0.000 0.264 23 V C 1.516 177.596 176.094 -0.024 0.000 1.135 23 V CA 1.187 63.481 62.300 -0.010 0.000 1.142 23 V CB -0.024 31.797 31.823 -0.005 0.000 0.754 23 V HN 0.221 nan 8.190 nan 0.000 0.484 24 R N 0.132 120.611 120.500 -0.034 0.000 2.596 24 R HA 0.458 4.798 4.340 -0.000 0.000 0.369 24 R C -0.573 175.677 176.300 -0.084 0.000 1.042 24 R CA -0.352 55.718 56.100 -0.050 0.000 1.120 24 R CB 0.768 31.044 30.300 -0.041 0.000 1.353 24 R HN 0.334 nan 8.270 nan 0.000 0.564 25 I N 1.900 122.409 120.570 -0.101 0.000 2.312 25 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 25 I C 1.378 177.397 176.117 -0.164 0.000 1.008 25 I CA -0.290 60.900 61.300 -0.182 0.000 1.226 25 I CB 1.473 39.323 38.000 -0.250 0.000 1.371 25 I HN 0.115 nan 8.210 nan 0.000 0.468 26 L N 5.293 126.413 121.223 -0.171 0.000 2.179 26 L HA 0.187 4.527 4.340 -0.000 0.000 0.208 26 L C 1.091 177.879 176.870 -0.136 0.000 1.096 26 L CA 0.484 55.248 54.840 -0.126 0.000 0.779 26 L CB -0.139 41.856 42.059 -0.106 0.000 0.922 26 L HN 0.809 nan 8.230 nan 0.000 0.443 27 G N -2.162 106.499 108.800 -0.232 0.000 2.328 27 G HA2 0.328 4.288 3.960 -0.000 0.000 0.295 27 G HA3 0.328 4.288 3.960 -0.000 0.000 0.295 27 G C -2.133 172.560 174.900 -0.345 0.000 1.413 27 G CA -0.698 44.279 45.100 -0.205 0.000 0.817 27 G HN -0.186 nan 8.290 nan 0.000 0.546 28 Y N 1.069 121.353 120.300 -0.027 0.000 2.356 28 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 28 Y C -0.185 175.703 175.900 -0.020 0.000 0.958 28 Y CA -0.734 57.351 58.100 -0.024 0.000 1.196 28 Y CB 1.729 40.180 38.460 -0.015 0.000 1.137 28 Y HN 0.287 nan 8.280 nan 0.000 0.485 29 D N 4.929 125.378 120.400 0.082 0.000 2.193 29 D HA 0.295 4.935 4.640 -0.000 0.000 0.249 29 D C -2.196 174.144 176.300 0.066 0.000 1.034 29 D CA -1.340 52.692 54.000 0.053 0.000 0.902 29 D CB 1.202 42.008 40.800 0.009 0.000 1.182 29 D HN 0.310 nan 8.370 nan 0.000 0.436 30 P HA 0.230 nan 4.420 nan 0.000 0.271 30 P C -0.855 176.476 177.300 0.051 0.000 1.218 30 P CA -0.578 62.554 63.100 0.053 0.000 0.780 30 P CB 0.799 32.525 31.700 0.043 0.000 0.901 31 L N 2.230 123.491 121.223 0.063 0.000 2.381 31 L HA 0.621 4.961 4.340 -0.000 0.000 0.274 31 L C -0.254 176.678 176.870 0.103 0.000 0.988 31 L CA -0.944 53.940 54.840 0.074 0.000 0.824 31 L CB 1.456 43.567 42.059 0.088 0.000 1.263 31 L HN 0.565 nan 8.230 nan 0.000 0.410 32 A N 3.202 126.088 122.820 0.110 0.000 2.462 32 A HA 0.503 4.823 4.320 -0.000 0.000 0.243 32 A C 0.439 178.156 177.584 0.221 0.000 1.076 32 A CA 0.345 52.462 52.037 0.134 0.000 0.773 32 A CB -0.174 18.897 19.000 0.119 0.000 1.010 32 A HN 0.928 nan 8.150 nan 0.000 0.493 33 S N 2.394 118.165 115.700 0.119 0.000 2.632 33 S HA 0.421 4.890 4.470 -0.000 0.000 0.267 33 S C -1.944 172.560 174.600 -0.160 0.000 1.276 33 S CA -0.878 57.331 58.200 0.014 0.000 0.998 33 S CB 0.636 63.828 63.200 -0.014 0.000 0.953 33 S HN 0.448 nan 8.310 nan 0.000 0.547 34 P HA -0.027 nan 4.420 nan 0.000 0.216 34 P C 1.537 178.633 177.300 -0.340 0.000 1.150 34 P CA 1.837 64.429 63.100 -0.847 0.000 0.837 34 P CB -0.302 30.859 31.700 -0.897 0.000 0.786 35 A N -0.651 121.992 122.820 -0.296 0.000 1.933 35 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 35 A C 2.157 179.671 177.584 -0.117 0.000 1.175 35 A CA 1.441 53.333 52.037 -0.242 0.000 0.628 35 A CB -1.648 17.099 19.000 -0.422 0.000 0.814 35 A HN 0.165 nan 8.150 nan 0.000 0.444 36 L N -0.631 120.551 121.223 -0.068 0.000 2.093 36 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 36 L C 2.173 179.054 176.870 0.017 0.000 1.085 36 L CA 1.397 56.236 54.840 -0.002 0.000 0.755 36 L CB -0.251 41.827 42.059 0.031 0.000 0.904 36 L HN 0.330 nan 8.230 nan 0.000 0.435 37 L N -0.954 120.291 121.223 0.037 0.000 2.156 37 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 37 L C 2.470 179.363 176.870 0.039 0.000 1.095 37 L CA 1.334 56.216 54.840 0.071 0.000 0.770 37 L CB -0.596 41.568 42.059 0.175 0.000 0.914 37 L HN 0.482 nan 8.230 nan 0.000 0.439 38 Q N -1.136 118.665 119.800 0.003 0.000 2.224 38 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 38 Q C 2.207 178.209 176.000 0.003 0.000 0.970 38 Q CA 0.935 56.737 55.803 -0.001 0.000 0.865 38 Q CB 0.152 28.871 28.738 -0.031 0.000 0.922 38 Q HN 0.350 nan 8.270 nan 0.000 0.445 39 V N 0.816 120.730 119.914 -0.000 0.000 2.346 39 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 39 V C 2.058 178.161 176.094 0.016 0.000 1.037 39 V CA 1.536 63.840 62.300 0.007 0.000 1.029 39 V CB -0.339 31.488 31.823 0.007 0.000 0.663 39 V HN 0.349 nan 8.190 nan 0.000 0.454 40 Q N -0.412 119.400 119.800 0.021 0.000 2.226 40 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 40 Q C 0.406 176.421 176.000 0.025 0.000 0.975 40 Q CA 1.073 56.890 55.803 0.024 0.000 0.866 40 Q CB 0.126 28.882 28.738 0.029 0.000 0.915 40 Q HN 0.533 nan 8.270 nan 0.000 0.440 41 I N 1.286 121.872 120.570 0.028 0.000 2.796 41 I HA 0.252 4.422 4.170 -0.000 0.000 0.279 41 I C -2.548 173.589 176.117 0.033 0.000 1.289 41 I CA -2.027 59.291 61.300 0.030 0.000 1.021 41 I CB 1.438 39.458 38.000 0.033 0.000 1.414 41 I HN -0.174 nan 8.210 nan 0.000 0.562 42 P HA 0.247 nan 4.420 nan 0.000 0.278 42 P C -0.199 177.122 177.300 0.035 0.000 1.238 42 P CA -0.275 62.842 63.100 0.028 0.000 0.794 42 P CB 0.943 32.656 31.700 0.022 0.000 0.955 43 A N 2.004 124.847 122.820 0.037 0.000 2.401 43 A HA 0.471 4.791 4.320 -0.000 0.000 0.259 43 A C 0.718 178.321 177.584 0.033 0.000 1.103 43 A CA -0.075 51.987 52.037 0.042 0.000 0.789 43 A CB -0.583 18.444 19.000 0.046 0.000 1.035 43 A HN 0.637 nan 8.150 nan 0.000 0.491 44 T N 0.891 115.464 114.554 0.032 0.000 2.868 44 T HA 0.344 4.694 4.350 -0.000 0.000 0.292 44 T C -1.758 172.956 174.700 0.023 0.000 1.028 44 T CA -1.145 60.970 62.100 0.025 0.000 1.059 44 T CB 0.616 69.498 68.868 0.023 0.000 0.991 44 T HN 0.331 nan 8.240 nan 0.000 0.531 45 P HA -0.113 nan 4.420 nan 0.000 0.216 45 P C 1.713 179.024 177.300 0.018 0.000 1.154 45 P CA 1.357 64.468 63.100 0.018 0.000 0.865 45 P CB -0.274 31.435 31.700 0.015 0.000 0.789 46 T N -0.954 113.610 114.554 0.016 0.000 2.684 46 T HA -0.155 4.194 4.350 -0.000 0.000 0.267 46 T C 1.997 176.707 174.700 0.016 0.000 1.036 46 T CA 1.892 64.001 62.100 0.014 0.000 1.148 46 T CB -0.996 67.879 68.868 0.012 0.000 0.863 46 T HN 0.103 nan 8.240 nan 0.000 0.436 47 S N 1.174 116.886 115.700 0.021 0.000 2.359 47 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 47 S C 2.044 176.658 174.600 0.024 0.000 1.039 47 S CA 1.115 59.329 58.200 0.024 0.000 1.042 47 S CB -0.562 62.659 63.200 0.036 0.000 0.915 47 S HN 0.381 nan 8.310 nan 0.000 0.439 48 L N 0.836 122.076 121.223 0.028 0.000 2.042 48 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 48 L C 2.685 179.572 176.870 0.028 0.000 1.076 48 L CA 1.483 56.342 54.840 0.031 0.000 0.749 48 L CB -0.570 41.508 42.059 0.032 0.000 0.893 48 L HN 0.279 nan 8.230 nan 0.000 0.432 49 E N 0.022 120.235 120.200 0.022 0.000 2.112 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 49 E C 2.029 178.638 176.600 0.016 0.000 0.979 49 E CA 1.453 57.865 56.400 0.019 0.000 0.814 49 E CB -0.113 29.596 29.700 0.016 0.000 0.762 49 E HN 0.248 nan 8.360 nan 0.000 0.460 50 T N 0.341 114.902 114.554 0.012 0.000 2.708 50 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 50 T C 1.809 176.510 174.700 0.002 0.000 1.037 50 T CA 1.631 63.734 62.100 0.005 0.000 1.146 50 T CB -0.539 68.330 68.868 0.000 0.000 0.865 50 T HN 0.338 nan 8.240 nan 0.000 0.435 51 A N 1.702 124.525 122.820 0.004 0.000 1.883 51 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 51 A C 2.278 179.880 177.584 0.030 0.000 1.186 51 A CA 1.723 53.762 52.037 0.004 0.000 0.624 51 A CB -0.491 18.516 19.000 0.012 0.000 0.822 51 A HN 0.433 nan 8.150 nan 0.000 0.444 52 K N -1.056 119.366 120.400 0.038 0.000 2.057 52 K HA -0.140 4.179 4.320 -0.000 0.000 0.207 52 K C 2.425 179.046 176.600 0.034 0.000 1.049 52 K CA 1.477 57.792 56.287 0.046 0.000 0.931 52 K CB -0.167 32.358 32.500 0.041 0.000 0.714 52 K HN 0.432 nan 8.250 nan 0.000 0.440 53 R N 0.187 120.701 120.500 0.022 0.000 2.073 53 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 53 R C 2.344 178.650 176.300 0.010 0.000 1.134 53 R CA 1.601 57.709 56.100 0.013 0.000 0.952 53 R CB -0.436 29.869 30.300 0.008 0.000 0.850 53 R HN 0.300 nan 8.270 nan 0.000 0.433 54 G N 0.378 109.184 108.800 0.011 0.000 2.442 54 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.219 54 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.219 54 G C 1.389 176.305 174.900 0.027 0.000 1.141 54 G CA 0.584 45.690 45.100 0.010 0.000 0.763 54 G HN 0.312 nan 8.290 nan 0.000 0.554 55 R N -0.165 120.364 120.500 0.048 0.000 2.062 55 R HA 0.051 4.391 4.340 -0.000 0.000 0.231 55 R C 2.839 179.146 176.300 0.012 0.000 1.136 55 R CA 1.126 57.268 56.100 0.071 0.000 0.948 55 R CB -0.320 30.046 30.300 0.111 0.000 0.845 55 R HN 0.232 nan 8.270 nan 0.000 0.430 56 R N 0.769 121.272 120.500 0.004 0.000 2.096 56 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 56 R C 2.215 178.491 176.300 -0.039 0.000 1.139 56 R CA 1.764 57.851 56.100 -0.022 0.000 0.952 56 R CB -0.235 30.062 30.300 -0.004 0.000 0.854 56 R HN 0.383 nan 8.270 nan 0.000 0.436 57 E N -0.036 120.148 120.200 -0.026 0.000 2.110 57 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 57 E C 2.001 178.569 176.600 -0.053 0.000 0.988 57 E CA 1.068 57.448 56.400 -0.034 0.000 0.804 57 E CB -0.050 29.635 29.700 -0.025 0.000 0.745 57 E HN 0.376 nan 8.360 nan 0.000 0.458 58 A N 1.162 123.955 122.820 -0.046 0.000 1.898 58 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 58 A C 2.148 179.667 177.584 -0.108 0.000 1.181 58 A CA 0.859 52.858 52.037 -0.064 0.000 0.620 58 A CB -0.517 18.492 19.000 0.015 0.000 0.819 58 A HN 0.118 nan 8.150 nan 0.000 0.442 59 I N 0.210 120.698 120.570 -0.136 0.000 2.163 59 I HA -0.287 3.882 4.170 -0.000 0.000 0.243 59 I C 1.785 177.817 176.117 -0.142 0.000 1.085 59 I CA 1.702 62.850 61.300 -0.253 0.000 1.347 59 I CB -0.447 37.311 38.000 -0.404 0.000 1.044 59 I HN 0.264 nan 8.210 nan 0.000 0.408 60 D N 0.622 120.965 120.400 -0.096 0.000 2.178 60 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 60 D C 2.206 178.470 176.300 -0.060 0.000 0.974 60 D CA 1.273 55.238 54.000 -0.058 0.000 0.841 60 D CB -0.082 40.694 40.800 -0.042 0.000 0.953 60 D HN 0.364 nan 8.370 nan 0.000 0.478 61 I N 1.102 121.621 120.570 -0.084 0.000 2.235 61 I HA -0.149 4.021 4.170 -0.000 0.000 0.241 61 I C 2.493 178.541 176.117 -0.114 0.000 1.085 61 I CA 0.569 61.813 61.300 -0.094 0.000 1.378 61 I CB -0.159 37.774 38.000 -0.111 0.000 1.076 61 I HN -0.026 nan 8.210 nan 0.000 0.415 62 I N -0.861 119.610 120.570 -0.164 0.000 2.493 62 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 62 I C 2.153 178.233 176.117 -0.063 0.000 1.160 62 I CA 1.716 62.901 61.300 -0.192 0.000 1.445 62 I CB -0.826 36.966 38.000 -0.346 0.000 1.086 62 I HN 0.241 nan 8.210 nan 0.000 0.433 63 T N -2.099 112.441 114.554 -0.023 0.000 3.129 63 T HA 0.417 4.767 4.350 -0.000 0.000 0.251 63 T C 1.567 176.274 174.700 0.011 0.000 1.117 63 T CA 0.337 62.452 62.100 0.025 0.000 1.034 63 T CB 0.041 68.946 68.868 0.061 0.000 0.968 63 T HN 0.746 nan 8.240 nan 0.000 0.526 64 G N 1.768 110.562 108.800 -0.011 0.000 2.179 64 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 64 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 64 G C 0.753 175.649 174.900 -0.006 0.000 0.977 64 G CA 0.409 45.504 45.100 -0.007 0.000 0.641 64 G HN 0.566 nan 8.290 nan 0.000 0.533 65 K N 0.178 120.574 120.400 -0.006 0.000 2.555 65 K HA 0.204 4.523 4.320 -0.000 0.000 0.193 65 K C 0.238 176.831 176.600 -0.012 0.000 1.032 65 K CA 0.821 57.105 56.287 -0.004 0.000 1.004 65 K CB 0.212 32.712 32.500 0.000 0.000 0.804 65 K HN 0.393 nan 8.250 nan 0.000 0.496 66 D N -0.157 120.231 120.400 -0.020 0.000 2.970 66 D HA -0.002 4.637 4.640 -0.000 0.000 0.230 66 D C -0.802 175.483 176.300 -0.026 0.000 1.276 66 D CA -0.669 53.317 54.000 -0.023 0.000 0.910 66 D CB 1.316 42.098 40.800 -0.030 0.000 1.590 66 D HN 0.004 nan 8.370 nan 0.000 0.551 67 D N 2.348 122.736 120.400 -0.020 0.000 2.325 67 D HA 0.054 4.694 4.640 -0.000 0.000 0.225 67 D C 0.255 176.542 176.300 -0.022 0.000 1.096 67 D CA -0.228 53.761 54.000 -0.018 0.000 0.844 67 D CB 0.094 40.888 40.800 -0.011 0.000 0.925 67 D HN 0.167 nan 8.370 nan 0.000 0.513 68 R N -0.166 120.318 120.500 -0.028 0.000 2.707 68 R HA 0.436 4.776 4.340 -0.000 0.000 0.270 68 R C -0.247 176.027 176.300 -0.044 0.000 1.083 68 R CA -0.464 55.616 56.100 -0.032 0.000 1.182 68 R CB 1.142 31.421 30.300 -0.034 0.000 1.084 68 R HN -0.097 nan 8.270 nan 0.000 0.528 69 V N 2.904 122.791 119.914 -0.045 0.000 2.427 69 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 69 V C -0.557 175.490 176.094 -0.079 0.000 1.034 69 V CA -0.716 61.550 62.300 -0.058 0.000 0.893 69 V CB 1.523 33.323 31.823 -0.039 0.000 0.982 69 V HN 0.430 nan 8.190 nan 0.000 0.452 70 L N 7.244 128.401 121.223 -0.111 0.000 2.276 70 L HA 0.602 4.942 4.340 -0.000 0.000 0.286 70 L C -0.494 176.286 176.870 -0.151 0.000 1.061 70 L CA 0.419 55.178 54.840 -0.136 0.000 0.807 70 L CB 1.333 43.283 42.059 -0.181 0.000 1.177 70 L HN 0.428 nan 8.230 nan 0.000 0.429 71 V N 6.761 126.592 119.914 -0.139 0.000 2.407 71 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 71 V C -0.117 175.887 176.094 -0.150 0.000 1.018 71 V CA -0.600 61.611 62.300 -0.149 0.000 0.842 71 V CB 1.399 33.154 31.823 -0.112 0.000 0.996 71 V HN 0.531 nan 8.190 nan 0.000 0.426 72 I N 5.853 126.310 120.570 -0.189 0.000 2.297 72 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 72 I C -0.158 175.908 176.117 -0.085 0.000 1.033 72 I CA -0.255 60.958 61.300 -0.145 0.000 1.253 72 I CB 1.177 39.038 38.000 -0.232 0.000 1.396 72 I HN 0.405 nan 8.210 nan 0.000 0.476 73 V N 5.854 125.758 119.914 -0.017 0.000 2.808 73 V HA 1.008 5.128 4.120 -0.000 0.000 0.308 73 V C -0.228 175.923 176.094 0.094 0.000 1.099 73 V CA 0.274 62.583 62.300 0.015 0.000 0.920 73 V CB 1.774 33.611 31.823 0.025 0.000 1.014 73 V HN 1.054 nan 8.190 nan 0.000 0.425 74 G N 5.519 114.328 108.800 0.015 0.000 2.359 74 G HA2 0.306 4.266 3.960 -0.000 0.000 0.293 74 G HA3 0.306 4.266 3.960 -0.000 0.000 0.293 74 G C -3.545 171.203 174.900 -0.254 0.000 1.300 74 G CA -0.428 44.572 45.100 -0.167 0.000 0.888 74 G HN 0.701 nan 8.290 nan 0.000 0.541 75 P HA 0.173 nan 4.420 nan 0.000 0.270 75 P C 1.277 178.494 177.300 -0.138 0.000 1.221 75 P CA 0.161 63.120 63.100 -0.236 0.000 0.788 75 P CB 0.737 32.313 31.700 -0.208 0.000 0.904 76 C N 1.035 120.276 119.300 -0.098 0.000 2.436 76 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 76 C C 1.063 176.065 174.990 0.019 0.000 1.241 76 C CA 1.811 60.794 59.018 -0.058 0.000 1.721 76 C CB -1.380 26.354 27.740 -0.010 0.000 2.043 76 C HN 0.751 nan 8.230 nan 0.000 0.472 77 S N -0.298 115.464 115.700 0.104 0.000 2.588 77 S HA 0.687 5.156 4.470 -0.000 0.000 0.275 77 S C -1.190 173.552 174.600 0.236 0.000 1.130 77 S CA -0.729 57.617 58.200 0.243 0.000 0.855 77 S CB 1.235 64.674 63.200 0.397 0.000 1.116 77 S HN 0.207 nan 8.310 nan 0.000 0.472 78 I N 4.099 124.837 120.570 0.280 0.000 2.330 78 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 78 I C 1.036 177.310 176.117 0.261 0.000 1.025 78 I CA -0.398 61.005 61.300 0.172 0.000 1.197 78 I CB 0.506 38.592 38.000 0.143 0.000 1.358 78 I HN 1.042 nan 8.210 nan 0.000 0.467 79 H N 2.829 121.881 119.070 -0.031 0.000 2.652 79 H HA 0.271 4.826 4.556 -0.000 0.000 0.274 79 H C -0.694 174.559 175.328 -0.125 0.000 1.021 79 H CA -0.218 55.706 56.048 -0.207 0.000 1.187 79 H CB 0.988 30.184 29.762 -0.943 0.000 1.505 79 H HN 0.445 nan 8.280 nan 0.000 0.530 80 D N 0.814 120.834 120.400 -0.633 0.000 2.602 80 D HA 0.138 4.778 4.640 -0.000 0.000 0.245 80 D C 0.522 176.684 176.300 -0.230 0.000 1.325 80 D CA -0.597 53.116 54.000 -0.479 0.000 0.952 80 D CB 1.400 41.764 40.800 -0.728 0.000 1.317 80 D HN -0.027 nan 8.370 nan 0.000 0.577 81 L N 3.121 124.281 121.223 -0.106 0.000 2.131 81 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 81 L C 2.079 178.934 176.870 -0.024 0.000 1.092 81 L CA 1.374 56.193 54.840 -0.034 0.000 0.759 81 L CB -0.406 41.653 42.059 -0.000 0.000 0.903 81 L HN 0.514 nan 8.230 nan 0.000 0.435 82 E N -0.239 119.946 120.200 -0.024 0.000 2.007 82 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 82 E C 2.278 178.912 176.600 0.057 0.000 0.999 82 E CA 1.516 57.942 56.400 0.043 0.000 0.811 82 E CB -0.388 29.374 29.700 0.103 0.000 0.762 82 E HN 0.329 nan 8.360 nan 0.000 0.450 83 A N 0.848 123.640 122.820 -0.047 0.000 1.948 83 A HA -0.202 4.117 4.320 -0.000 0.000 0.220 83 A C 2.413 179.944 177.584 -0.088 0.000 1.177 83 A CA 2.507 54.409 52.037 -0.225 0.000 0.636 83 A CB -1.171 17.463 19.000 -0.609 0.000 0.815 83 A HN 0.404 nan 8.150 nan 0.000 0.449 84 A N -1.173 121.599 122.820 -0.080 0.000 1.883 84 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 84 A C 2.155 179.776 177.584 0.061 0.000 1.186 84 A CA 2.171 54.204 52.037 -0.007 0.000 0.624 84 A CB -0.580 18.415 19.000 -0.007 0.000 0.822 84 A HN 0.529 nan 8.150 nan 0.000 0.444 85 Q N -0.247 119.576 119.800 0.038 0.000 2.084 85 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 85 Q C 1.972 177.984 176.000 0.020 0.000 0.978 85 Q CA 2.197 58.021 55.803 0.036 0.000 0.844 85 Q CB -0.295 28.460 28.738 0.028 0.000 0.898 85 Q HN 0.792 nan 8.270 nan 0.000 0.426 86 E N -1.468 118.750 120.200 0.029 0.000 2.072 86 E HA -0.232 4.117 4.350 -0.000 0.000 0.191 86 E C 1.762 178.292 176.600 -0.115 0.000 0.985 86 E CA 1.029 57.417 56.400 -0.020 0.000 0.801 86 E CB -0.305 29.430 29.700 0.058 0.000 0.750 86 E HN 0.533 nan 8.360 nan 0.000 0.452 87 Y N 0.840 121.048 120.300 -0.152 0.000 2.097 87 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 87 Y C 2.126 177.917 175.900 -0.182 0.000 1.152 87 Y CA 2.114 60.097 58.100 -0.196 0.000 1.136 87 Y CB -0.597 37.810 38.460 -0.089 0.000 0.975 87 Y HN 0.143 nan 8.280 nan 0.000 0.498 88 A N -0.065 122.797 122.820 0.070 0.000 1.940 88 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 88 A C 2.136 179.661 177.584 -0.100 0.000 1.176 88 A CA 1.718 53.775 52.037 0.032 0.000 0.631 88 A CB -0.951 18.091 19.000 0.070 0.000 0.814 88 A HN 0.487 nan 8.150 nan 0.000 0.446 89 L N -0.239 120.902 121.223 -0.137 0.000 2.027 89 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 89 L C 2.589 179.326 176.870 -0.222 0.000 1.074 89 L CA 1.867 56.623 54.840 -0.140 0.000 0.745 89 L CB -1.356 40.630 42.059 -0.121 0.000 0.898 89 L HN 0.427 nan 8.230 nan 0.000 0.433 90 R N -0.877 119.372 120.500 -0.419 0.000 2.127 90 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 90 R C 2.042 178.126 176.300 -0.361 0.000 1.134 90 R CA 1.087 56.826 56.100 -0.601 0.000 0.975 90 R CB -0.473 28.982 30.300 -1.409 0.000 0.865 90 R HN 0.195 nan 8.270 nan 0.000 0.447 91 L N 1.233 122.264 121.223 -0.321 0.000 2.131 91 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 91 L C 2.147 179.036 176.870 0.032 0.000 1.087 91 L CA 1.763 56.600 54.840 -0.005 0.000 0.767 91 L CB -0.304 41.749 42.059 -0.009 0.000 0.917 91 L HN -0.112 nan 8.230 nan 0.000 0.441 92 K N 0.211 120.598 120.400 -0.021 0.000 2.057 92 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 92 K C 2.192 178.792 176.600 0.001 0.000 1.050 92 K CA 1.896 58.180 56.287 -0.005 0.000 0.935 92 K CB -0.243 32.247 32.500 -0.017 0.000 0.715 92 K HN 0.309 nan 8.250 nan 0.000 0.439 93 K N 0.119 120.511 120.400 -0.013 0.000 1.978 93 K HA -0.169 4.150 4.320 -0.000 0.000 0.214 93 K C 2.005 178.629 176.600 0.041 0.000 1.049 93 K CA 1.729 58.018 56.287 0.004 0.000 0.939 93 K CB -0.562 31.929 32.500 -0.015 0.000 0.721 93 K HN 0.171 nan 8.250 nan 0.000 0.441 94 L N 1.078 122.359 121.223 0.096 0.000 2.081 94 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 94 L C 2.314 179.216 176.870 0.053 0.000 1.080 94 L CA 2.264 57.169 54.840 0.107 0.000 0.754 94 L CB -1.052 41.122 42.059 0.192 0.000 0.893 94 L HN 0.396 nan 8.230 nan 0.000 0.433 95 S N -0.940 114.789 115.700 0.048 0.000 2.359 95 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 95 S C 1.774 176.382 174.600 0.013 0.000 1.035 95 S CA 1.569 59.784 58.200 0.024 0.000 1.018 95 S CB -0.474 62.739 63.200 0.022 0.000 0.876 95 S HN 0.614 nan 8.310 nan 0.000 0.448 96 D N 0.921 121.329 120.400 0.012 0.000 2.123 96 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 96 D C 1.973 178.277 176.300 0.006 0.000 0.992 96 D CA 1.372 55.377 54.000 0.007 0.000 0.833 96 D CB -0.524 40.279 40.800 0.005 0.000 0.954 96 D HN 0.715 nan 8.370 nan 0.000 0.455 97 E N 0.122 120.329 120.200 0.011 0.000 2.077 97 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 97 E C 1.592 178.194 176.600 0.003 0.000 0.989 97 E CA 0.674 57.079 56.400 0.009 0.000 0.800 97 E CB 0.012 29.721 29.700 0.016 0.000 0.746 97 E HN 0.251 nan 8.360 nan 0.000 0.452 98 L N 1.176 122.400 121.223 0.002 0.000 2.653 98 L HA 0.132 4.472 4.340 -0.000 0.000 0.231 98 L C 1.962 178.827 176.870 -0.008 0.000 1.153 98 L CA -0.069 54.768 54.840 -0.006 0.000 0.933 98 L CB 0.013 42.065 42.059 -0.011 0.000 1.175 98 L HN 0.095 nan 8.230 nan 0.000 0.473 99 K N 0.316 120.713 120.400 -0.005 0.000 2.515 99 K HA -0.035 4.285 4.320 -0.000 0.000 0.196 99 K C 1.643 178.237 176.600 -0.010 0.000 1.038 99 K CA 1.149 57.431 56.287 -0.008 0.000 0.967 99 K CB -0.158 32.338 32.500 -0.006 0.000 0.780 99 K HN 0.213 nan 8.250 nan 0.000 0.483 100 G N 1.111 109.906 108.800 -0.009 0.000 2.484 100 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.218 100 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.218 100 G C 0.785 175.678 174.900 -0.012 0.000 1.130 100 G CA 0.572 45.667 45.100 -0.009 0.000 0.784 100 G HN 0.330 nan 8.290 nan 0.000 0.543 101 D N -0.730 119.662 120.400 -0.014 0.000 2.482 101 D HA 0.191 4.831 4.640 -0.000 0.000 0.251 101 D C 0.719 177.006 176.300 -0.022 0.000 1.073 101 D CA 0.143 54.133 54.000 -0.016 0.000 0.892 101 D CB 0.747 41.538 40.800 -0.014 0.000 1.202 101 D HN 0.201 nan 8.370 nan 0.000 0.496 102 L N 0.433 121.642 121.223 -0.024 0.000 2.362 102 L HA 0.443 4.782 4.340 -0.000 0.000 0.271 102 L C -0.050 176.801 176.870 -0.032 0.000 1.002 102 L CA -0.762 54.059 54.840 -0.033 0.000 0.818 102 L CB 2.457 44.495 42.059 -0.035 0.000 1.298 102 L HN -0.245 nan 8.230 nan 0.000 0.420 103 S N 3.469 119.144 115.700 -0.043 0.000 2.420 103 S HA 0.609 5.079 4.470 -0.000 0.000 0.313 103 S C -0.478 174.092 174.600 -0.049 0.000 1.079 103 S CA -0.507 57.668 58.200 -0.041 0.000 1.104 103 S CB 0.119 63.291 63.200 -0.047 0.000 0.969 103 S HN 0.436 nan 8.310 nan 0.000 0.471 104 I N 5.910 126.461 120.570 -0.032 0.000 2.377 104 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 104 I C -0.490 175.617 176.117 -0.017 0.000 0.987 104 I CA -0.716 60.568 61.300 -0.026 0.000 1.185 104 I CB 1.627 39.625 38.000 -0.002 0.000 1.341 104 I HN 0.535 nan 8.210 nan 0.000 0.455 105 I N 6.208 126.764 120.570 -0.023 0.000 2.498 105 I HA 0.341 4.510 4.170 -0.000 0.000 0.290 105 I C -0.164 175.968 176.117 0.025 0.000 1.032 105 I CA -0.576 60.719 61.300 -0.008 0.000 1.073 105 I CB 2.222 40.207 38.000 -0.026 0.000 1.251 105 I HN 0.565 nan 8.210 nan 0.000 0.426 106 M N 5.668 125.298 119.600 0.050 0.000 2.217 106 M HA 0.338 4.818 4.480 -0.000 0.000 0.354 106 M C -0.088 176.269 176.300 0.095 0.000 1.225 106 M CA -0.103 55.256 55.300 0.099 0.000 1.137 106 M CB 0.554 33.223 32.600 0.116 0.000 1.576 106 M HN 0.470 nan 8.290 nan 0.000 0.461 107 R N 3.704 124.275 120.500 0.119 0.000 2.399 107 R HA 0.234 4.574 4.340 -0.000 0.000 0.324 107 R C -0.507 175.912 176.300 0.200 0.000 1.030 107 R CA 0.079 56.309 56.100 0.217 0.000 0.984 107 R CB 0.159 30.505 30.300 0.077 0.000 0.961 107 R HN 0.728 nan 8.270 nan 0.000 0.433 108 A N 5.004 127.962 122.820 0.229 0.000 3.165 108 A HA 0.254 4.574 4.320 -0.000 0.000 0.331 108 A C -1.131 176.638 177.584 0.308 0.000 1.034 108 A CA -0.514 51.623 52.037 0.167 0.000 0.906 108 A CB 0.188 19.117 19.000 -0.118 0.000 1.054 108 A HN 0.577 nan 8.150 nan 0.000 0.484 109 Y N -0.080 120.295 120.300 0.126 0.000 2.335 109 Y HA 0.437 4.986 4.550 -0.000 0.000 0.323 109 Y C 0.957 176.944 175.900 0.146 0.000 1.224 109 Y CA -0.710 57.469 58.100 0.132 0.000 1.241 109 Y CB 1.300 39.818 38.460 0.097 0.000 1.235 109 Y HN 0.316 nan 8.280 nan 0.000 0.492 110 L N 0.655 122.014 121.223 0.226 0.000 2.642 110 L HA 0.308 4.648 4.340 -0.000 0.000 0.233 110 L C -0.035 176.817 176.870 -0.030 0.000 1.077 110 L CA 0.412 55.314 54.840 0.103 0.000 0.879 110 L CB -0.155 41.907 42.059 0.005 0.000 1.151 110 L HN 0.648 nan 8.230 nan 0.000 0.495 111 E N -0.887 119.321 120.200 0.013 0.000 2.433 111 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 111 E C -1.068 175.561 176.600 0.048 0.000 0.976 111 E CA -0.791 55.558 56.400 -0.085 0.000 0.793 111 E CB 2.751 32.377 29.700 -0.123 0.000 1.311 111 E HN -0.142 nan 8.360 nan 0.000 0.460 112 K N 1.764 122.176 120.400 0.021 0.000 2.270 112 K HA 0.426 4.746 4.320 -0.000 0.000 0.255 112 K C -2.529 174.079 176.600 0.014 0.000 0.936 112 K CA -1.987 54.333 56.287 0.055 0.000 0.809 112 K CB 1.045 33.602 32.500 0.094 0.000 1.131 112 K HN 0.118 nan 8.250 nan 0.000 0.427 113 P HA -0.111 nan 4.420 nan 0.000 0.255 113 P C -0.293 177.006 177.300 -0.001 0.000 1.151 113 P CA 0.531 63.626 63.100 -0.008 0.000 0.767 113 P CB 0.092 31.781 31.700 -0.017 0.000 0.736 118 G N 1.454 110.277 108.800 0.038 0.000 2.406 118 G HA2 0.234 4.194 3.960 -0.000 0.000 0.680 118 G HA3 0.234 4.194 3.960 -0.000 0.000 0.680 118 G C -1.349 173.619 174.900 0.112 0.000 1.338 118 G CA -0.348 44.794 45.100 0.069 0.000 0.941 118 G HN 1.813 nan 8.290 nan 0.000 0.633 119 W N 1.945 123.208 121.300 -0.062 0.000 2.343 119 W HA 0.410 5.070 4.660 -0.000 0.000 0.337 119 W C 1.341 177.824 176.519 -0.060 0.000 1.320 119 W CA 0.129 57.430 57.345 -0.075 0.000 1.290 119 W CB 0.544 29.957 29.460 -0.078 0.000 1.206 119 W HN 0.548 nan 8.180 nan 0.000 0.565 120 K N 4.947 125.092 120.400 -0.425 0.000 2.487 120 K HA 0.237 4.556 4.320 -0.000 0.000 0.192 120 K C 0.908 177.013 176.600 -0.824 0.000 1.027 120 K CA 0.746 56.736 56.287 -0.495 0.000 1.054 120 K CB -0.416 31.860 32.500 -0.374 0.000 0.824 120 K HN 0.798 nan 8.250 nan 0.000 0.510 121 G N 0.899 108.587 108.800 -1.854 0.000 2.712 121 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.683 121 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.683 121 G C 0.062 174.240 174.900 -1.202 0.000 1.320 121 G CA -0.567 43.342 45.100 -1.985 0.000 0.847 121 G HN 0.084 nan 8.290 nan 0.000 0.553 122 L N 0.327 121.227 121.223 -0.538 0.000 2.131 122 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 122 L C 2.764 179.595 176.870 -0.065 0.000 1.092 122 L CA 2.389 57.240 54.840 0.019 0.000 0.759 122 L CB -0.486 41.667 42.059 0.155 0.000 0.903 122 L HN 0.633 nan 8.230 nan 0.000 0.435 123 I N -0.819 119.660 120.570 -0.151 0.000 2.233 123 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 123 I C 1.924 177.989 176.117 -0.087 0.000 1.093 123 I CA 0.951 62.175 61.300 -0.126 0.000 1.380 123 I CB -0.342 37.571 38.000 -0.146 0.000 1.067 123 I HN 0.308 nan 8.210 nan 0.000 0.413 124 N N -0.119 118.509 118.700 -0.120 0.000 2.290 124 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 124 N C 0.338 175.792 175.510 -0.093 0.000 1.016 124 N CA 1.103 54.138 53.050 -0.025 0.000 0.871 124 N CB 0.047 38.520 38.487 -0.024 0.000 0.987 124 N HN 0.207 nan 8.380 nan 0.000 0.431 125 D N -0.386 119.931 120.400 -0.137 0.000 2.735 125 D HA 0.171 4.811 4.640 -0.000 0.000 0.291 125 D C -2.052 174.363 176.300 0.192 0.000 1.205 125 D CA -1.564 52.416 54.000 -0.034 0.000 0.777 125 D CB 0.925 41.662 40.800 -0.106 0.000 1.234 125 D HN -0.002 nan 8.370 nan 0.000 0.520 126 P HA -0.045 nan 4.420 nan 0.000 0.222 126 P C 0.365 177.761 177.300 0.159 0.000 1.147 126 P CA 0.717 63.925 63.100 0.180 0.000 0.790 126 P CB 0.570 32.321 31.700 0.084 0.000 0.780 127 D N -0.295 120.174 120.400 0.115 0.000 2.340 127 D HA 0.042 4.682 4.640 -0.000 0.000 0.220 127 D C 0.693 177.033 176.300 0.066 0.000 1.039 127 D CA 0.101 54.143 54.000 0.070 0.000 0.866 127 D CB 0.162 40.986 40.800 0.042 0.000 0.913 127 D HN -0.088 nan 8.370 nan 0.000 0.523 128 V N 1.922 121.918 119.914 0.137 0.000 5.487 128 V HA -0.297 3.823 4.120 -0.000 0.000 0.302 128 V C 0.720 176.822 176.094 0.013 0.000 0.511 128 V CA 1.452 63.785 62.300 0.055 0.000 0.684 128 V CB -2.679 29.044 31.823 -0.168 0.000 0.458 128 V HN 0.579 nan 8.190 nan 0.000 1.195 129 N N -0.748 117.973 118.700 0.036 0.000 2.299 129 N HA 0.209 4.949 4.740 -0.000 0.000 0.246 129 N C 0.519 176.024 175.510 -0.009 0.000 1.254 129 N CA 0.010 53.063 53.050 0.005 0.000 0.879 129 N CB 0.402 38.892 38.487 0.004 0.000 1.214 129 N HN 0.494 nan 8.380 nan 0.000 0.510 130 N N 1.003 119.694 118.700 -0.013 0.000 2.735 130 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 130 N C -0.927 174.502 175.510 -0.136 0.000 1.083 130 N CA 1.488 54.490 53.050 -0.081 0.000 0.703 130 N CB -1.275 37.187 38.487 -0.041 0.000 1.005 130 N HN 0.695 nan 8.380 nan 0.000 0.550 131 T N -3.952 110.516 114.554 -0.143 0.000 2.927 131 T HA 0.712 5.062 4.350 -0.000 0.000 0.286 131 T C -0.245 174.303 174.700 -0.253 0.000 1.040 131 T CA -0.757 61.270 62.100 -0.123 0.000 1.010 131 T CB 1.089 69.954 68.868 -0.005 0.000 1.177 131 T HN 0.044 nan 8.240 nan 0.000 0.546 132 F N 1.628 121.580 119.950 0.003 0.000 2.444 132 F HA 0.631 5.157 4.527 -0.000 0.000 0.342 132 F C 0.519 176.312 175.800 -0.012 0.000 1.121 132 F CA -0.865 57.127 58.000 -0.014 0.000 0.997 132 F CB 1.639 40.624 39.000 -0.025 0.000 1.130 132 F HN 0.622 nan 8.300 nan 0.000 0.454 133 N N 4.524 123.325 118.700 0.169 0.000 2.824 133 N HA 0.218 4.958 4.740 -0.000 0.000 0.224 133 N C 0.489 176.030 175.510 0.052 0.000 1.418 133 N CA 0.025 53.128 53.050 0.089 0.000 0.743 133 N CB 0.194 38.715 38.487 0.056 0.000 1.395 133 N HN 0.558 nan 8.380 nan 0.000 0.548 134 I N 0.143 120.742 120.570 0.049 0.000 2.286 134 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 134 I C 1.708 177.790 176.117 -0.058 0.000 1.115 134 I CA 0.636 61.930 61.300 -0.010 0.000 1.392 134 I CB -0.029 37.959 38.000 -0.020 0.000 1.065 134 I HN 0.368 nan 8.210 nan 0.000 0.418 135 N N 1.297 119.977 118.700 -0.034 0.000 2.084 135 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 135 N C 1.837 177.327 175.510 -0.034 0.000 1.030 135 N CA 1.299 54.325 53.050 -0.039 0.000 0.849 135 N CB -0.267 38.218 38.487 -0.003 0.000 1.012 135 N HN 0.361 nan 8.380 nan 0.000 0.423 136 K N 0.491 120.884 120.400 -0.012 0.000 2.097 136 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 136 K C 1.952 178.539 176.600 -0.022 0.000 1.049 136 K CA 1.414 57.697 56.287 -0.006 0.000 0.933 136 K CB -0.263 32.244 32.500 0.011 0.000 0.717 136 K HN 0.155 nan 8.250 nan 0.000 0.442 137 G N 0.905 109.684 108.800 -0.035 0.000 2.403 137 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 137 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 137 G C 1.436 176.270 174.900 -0.111 0.000 1.154 137 G CA 0.444 45.512 45.100 -0.054 0.000 0.784 137 G HN 0.191 nan 8.290 nan 0.000 0.538 138 L N -0.381 120.748 121.223 -0.157 0.000 2.056 138 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 138 L C 3.014 179.797 176.870 -0.145 0.000 1.078 138 L CA 1.039 55.740 54.840 -0.232 0.000 0.749 138 L CB -0.412 41.408 42.059 -0.398 0.000 0.901 138 L HN 0.258 nan 8.230 nan 0.000 0.433 139 Q N -0.310 119.441 119.800 -0.082 0.000 2.014 139 Q HA -0.236 4.104 4.340 -0.000 0.000 0.207 139 Q C 2.390 178.363 176.000 -0.044 0.000 0.993 139 Q CA 2.427 58.207 55.803 -0.039 0.000 0.850 139 Q CB -0.029 28.701 28.738 -0.015 0.000 0.916 139 Q HN 0.415 nan 8.270 nan 0.000 0.417 140 S N 0.354 116.030 115.700 -0.039 0.000 2.374 140 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 140 S C 1.932 176.499 174.600 -0.056 0.000 1.037 140 S CA 1.123 59.309 58.200 -0.024 0.000 1.024 140 S CB -0.457 62.744 63.200 0.001 0.000 0.861 140 S HN 0.554 nan 8.310 nan 0.000 0.456 141 A N 1.672 124.411 122.820 -0.135 0.000 1.877 141 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 141 A C 2.110 179.449 177.584 -0.410 0.000 1.186 141 A CA 1.728 53.580 52.037 -0.307 0.000 0.620 141 A CB -0.588 18.157 19.000 -0.423 0.000 0.822 141 A HN 0.440 nan 8.150 nan 0.000 0.443 142 R N -1.016 119.328 120.500 -0.260 0.000 2.081 142 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 142 R C 2.438 178.741 176.300 0.005 0.000 1.131 142 R CA 1.906 57.926 56.100 -0.132 0.000 0.960 142 R CB -0.271 30.006 30.300 -0.038 0.000 0.856 142 R HN 0.547 nan 8.270 nan 0.000 0.436 143 Q N 0.700 120.503 119.800 0.005 0.000 2.030 143 Q HA -0.183 4.156 4.340 -0.000 0.000 0.204 143 Q C 1.990 178.040 176.000 0.083 0.000 0.986 143 Q CA 1.858 57.687 55.803 0.043 0.000 0.843 143 Q CB -0.526 28.228 28.738 0.026 0.000 0.904 143 Q HN 0.364 nan 8.270 nan 0.000 0.420 144 L N -0.392 120.885 121.223 0.090 0.000 2.021 144 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 144 L C 1.972 179.022 176.870 0.300 0.000 1.074 144 L CA 1.965 56.907 54.840 0.171 0.000 0.760 144 L CB -0.828 41.352 42.059 0.202 0.000 0.889 144 L HN 0.269 nan 8.230 nan 0.000 0.433 145 F N -1.050 118.909 119.950 0.016 0.000 2.186 145 F HA -0.122 4.404 4.527 -0.000 0.000 0.299 145 F C 2.476 178.283 175.800 0.012 0.000 1.090 145 F CA 1.187 59.193 58.000 0.010 0.000 1.307 145 F CB -1.230 37.772 39.000 0.003 0.000 1.019 145 F HN -0.071 nan 8.300 nan 0.000 0.489 146 V N 0.480 120.521 119.914 0.213 0.000 2.261 146 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 146 V C 2.202 178.345 176.094 0.082 0.000 1.047 146 V CA 2.036 64.406 62.300 0.116 0.000 1.015 146 V CB -0.696 31.181 31.823 0.090 0.000 0.642 146 V HN 0.272 nan 8.190 nan 0.000 0.446 147 N N 0.159 118.909 118.700 0.084 0.000 2.149 147 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 147 N C 1.712 177.250 175.510 0.047 0.000 1.019 147 N CA 1.420 54.505 53.050 0.058 0.000 0.857 147 N CB -0.430 38.092 38.487 0.058 0.000 0.997 147 N HN 0.416 nan 8.380 nan 0.000 0.426 148 L N 0.235 121.491 121.223 0.055 0.000 2.049 148 L HA -0.060 4.279 4.340 -0.000 0.000 0.203 148 L C 2.391 179.267 176.870 0.010 0.000 1.074 148 L CA 1.476 56.334 54.840 0.030 0.000 0.749 148 L CB -1.020 41.050 42.059 0.018 0.000 0.907 148 L HN 0.266 nan 8.230 nan 0.000 0.439 149 T N -3.440 111.116 114.554 0.003 0.000 2.915 149 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 149 T C 1.587 176.293 174.700 0.009 0.000 1.071 149 T CA 1.372 63.468 62.100 -0.006 0.000 1.132 149 T CB -0.567 68.296 68.868 -0.009 0.000 0.878 149 T HN 0.169 nan 8.240 nan 0.000 0.479 150 N N 1.975 120.687 118.700 0.020 0.000 2.364 150 N HA -0.033 4.706 4.740 -0.000 0.000 0.183 150 N C 1.490 177.007 175.510 0.011 0.000 1.022 150 N CA 1.033 54.094 53.050 0.019 0.000 0.883 150 N CB -0.623 37.879 38.487 0.024 0.000 0.965 150 N HN 0.826 nan 8.380 nan 0.000 0.438 151 I N -4.899 115.676 120.570 0.008 0.000 3.875 151 I HA 0.472 4.642 4.170 -0.000 0.000 0.329 151 I C 1.008 177.125 176.117 -0.000 0.000 1.295 151 I CA 0.209 61.510 61.300 0.002 0.000 1.129 151 I CB -0.005 37.993 38.000 -0.003 0.000 1.008 151 I HN 0.023 nan 8.210 nan 0.000 0.413 152 G N 1.835 110.636 108.800 0.001 0.000 2.131 152 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.223 152 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.223 152 G C -0.405 174.494 174.900 -0.002 0.000 0.990 152 G CA 0.084 45.184 45.100 0.000 0.000 0.671 152 G HN 0.380 nan 8.290 nan 0.000 0.521 153 L N 1.759 122.980 121.223 -0.003 0.000 2.276 153 L HA 0.738 5.078 4.340 -0.000 0.000 0.286 153 L C -2.134 174.726 176.870 -0.017 0.000 1.024 153 L CA -2.414 52.425 54.840 -0.002 0.000 0.826 153 L CB 1.274 43.338 42.059 0.010 0.000 1.211 153 L HN -0.096 nan 8.230 nan 0.000 0.422 154 P HA 0.382 nan 4.420 nan 0.000 0.274 154 P C -0.993 176.272 177.300 -0.059 0.000 1.246 154 P CA -0.172 62.904 63.100 -0.041 0.000 0.795 154 P CB 0.735 32.421 31.700 -0.023 0.000 1.006 155 I N -2.875 117.624 120.570 -0.118 0.000 3.074 155 I HA 0.928 5.098 4.170 -0.000 0.000 0.310 155 I C -0.529 175.498 176.117 -0.150 0.000 1.153 155 I CA -1.155 60.045 61.300 -0.167 0.000 0.993 155 I CB 2.502 40.277 38.000 -0.375 0.000 1.237 155 I HN 0.359 nan 8.210 nan 0.000 0.443 156 G N 1.142 109.905 108.800 -0.061 0.000 2.662 156 G HA2 0.636 4.596 3.960 -0.000 0.000 0.302 156 G HA3 0.636 4.596 3.960 -0.000 0.000 0.302 156 G C -1.731 173.089 174.900 -0.134 0.000 1.389 156 G CA -0.473 44.670 45.100 0.072 0.000 0.998 156 G HN 0.693 nan 8.290 nan 0.000 0.502 157 S N -0.302 115.149 115.700 -0.415 0.000 2.661 157 S HA 0.544 5.014 4.470 -0.000 0.000 0.285 157 S C -0.729 173.362 174.600 -0.849 0.000 1.138 157 S CA -0.659 57.119 58.200 -0.702 0.000 0.855 157 S CB 1.961 65.043 63.200 -0.197 0.000 1.136 157 S HN 0.709 nan 8.310 nan 0.000 0.484 158 E N 1.708 121.335 120.200 -0.955 0.000 2.338 158 E HA 0.189 4.539 4.350 -0.000 0.000 0.272 158 E C -0.672 175.777 176.600 -0.251 0.000 1.029 158 E CA -0.332 55.782 56.400 -0.476 0.000 0.872 158 E CB 0.442 30.005 29.700 -0.227 0.000 1.015 158 E HN 0.403 nan 8.360 nan 0.000 0.417 159 M N 5.689 125.182 119.600 -0.177 0.000 2.077 159 M HA 0.093 4.573 4.480 -0.000 0.000 0.348 159 M C 0.090 176.389 176.300 -0.001 0.000 1.252 159 M CA -0.285 54.972 55.300 -0.072 0.000 1.096 159 M CB 0.929 33.490 32.600 -0.064 0.000 1.568 159 M HN 0.638 nan 8.290 nan 0.000 0.456 160 L N 2.259 123.485 121.223 0.005 0.000 2.357 160 L HA 0.138 4.478 4.340 -0.000 0.000 0.211 160 L C 0.474 177.408 176.870 0.107 0.000 1.075 160 L CA 1.428 56.297 54.840 0.049 0.000 0.830 160 L CB -0.463 41.593 42.059 -0.004 0.000 0.996 160 L HN 0.758 nan 8.230 nan 0.000 0.467 161 D N -5.046 115.346 120.400 -0.013 0.000 2.865 161 D HA 0.069 4.709 4.640 -0.000 0.000 0.343 161 D C 0.466 176.686 176.300 -0.134 0.000 1.372 161 D CA 0.233 54.169 54.000 -0.106 0.000 0.862 161 D CB 0.447 41.228 40.800 -0.031 0.000 1.425 161 D HN -0.152 nan 8.370 nan 0.000 0.501 162 T N -2.255 112.231 114.554 -0.113 0.000 3.107 162 T HA 0.265 4.615 4.350 -0.000 0.000 0.249 162 T C 1.255 176.002 174.700 0.079 0.000 1.096 162 T CA 0.266 62.341 62.100 -0.041 0.000 1.012 162 T CB -0.432 68.457 68.868 0.033 0.000 0.977 162 T HN 0.416 nan 8.240 nan 0.000 0.527 163 I N 1.439 122.054 120.570 0.076 0.000 3.136 163 I HA 0.038 4.208 4.170 -0.000 0.000 0.262 163 I C 2.772 179.023 176.117 0.223 0.000 1.132 163 I CA 0.720 62.106 61.300 0.144 0.000 1.450 163 I CB -0.110 37.968 38.000 0.129 0.000 1.315 163 I HN 0.289 nan 8.210 nan 0.000 0.460 164 S N 1.910 117.691 115.700 0.136 0.000 2.387 164 S HA -0.092 4.377 4.470 -0.000 0.000 0.230 164 S C -0.500 174.209 174.600 0.182 0.000 1.035 164 S CA 1.239 59.510 58.200 0.117 0.000 1.014 164 S CB -1.964 61.221 63.200 -0.025 0.000 0.836 164 S HN 0.210 nan 8.310 nan 0.000 0.466 165 P HA -0.010 nan 4.420 nan 0.000 0.222 165 P C 1.517 178.915 177.300 0.164 0.000 1.147 165 P CA 0.876 64.065 63.100 0.149 0.000 0.790 165 P CB -0.178 31.600 31.700 0.129 0.000 0.780 166 Q N -1.675 118.211 119.800 0.142 0.000 2.364 166 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 166 Q C 1.270 177.232 176.000 -0.065 0.000 0.977 166 Q CA 1.314 57.130 55.803 0.021 0.000 0.885 166 Q CB -0.475 28.216 28.738 -0.079 0.000 0.941 166 Q HN 0.461 nan 8.270 nan 0.000 0.464 167 Y N -1.263 119.038 120.300 0.001 0.000 2.523 167 Y HA 0.078 4.627 4.550 -0.000 0.000 0.279 167 Y C 1.724 177.613 175.900 -0.018 0.000 1.139 167 Y CA 0.497 58.583 58.100 -0.023 0.000 1.296 167 Y CB 0.584 39.012 38.460 -0.054 0.000 1.045 167 Y HN -0.016 nan 8.280 nan 0.000 0.538 168 L N -2.500 118.819 121.223 0.159 0.000 3.284 168 L HA 0.326 4.666 4.340 -0.000 0.000 0.294 168 L C 1.993 178.988 176.870 0.208 0.000 1.183 168 L CA 0.403 55.339 54.840 0.161 0.000 1.056 168 L CB 0.062 42.191 42.059 0.117 0.000 1.513 168 L HN -0.011 nan 8.230 nan 0.000 0.601 169 A N 0.884 123.819 122.820 0.190 0.000 2.066 169 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 169 A C 1.806 179.525 177.584 0.225 0.000 1.157 169 A CA 1.530 53.728 52.037 0.268 0.000 0.670 169 A CB -0.345 18.837 19.000 0.303 0.000 0.804 169 A HN 0.550 nan 8.150 nan 0.000 0.453 170 D N 0.265 120.756 120.400 0.151 0.000 2.309 170 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 170 D C 1.375 177.732 176.300 0.095 0.000 0.968 170 D CA 0.885 54.954 54.000 0.115 0.000 0.882 170 D CB -0.340 40.509 40.800 0.081 0.000 0.918 170 D HN 0.511 nan 8.370 nan 0.000 0.503 171 L N 0.074 121.355 121.223 0.096 0.000 2.664 171 L HA 0.193 4.532 4.340 -0.000 0.000 0.233 171 L C 0.255 177.077 176.870 -0.080 0.000 1.113 171 L CA -0.172 54.698 54.840 0.051 0.000 0.896 171 L CB 1.068 43.221 42.059 0.157 0.000 1.163 171 L HN -0.193 nan 8.230 nan 0.000 0.497 172 V N -0.557 119.270 119.914 -0.145 0.000 2.439 172 V HA 0.191 4.311 4.120 -0.000 0.000 0.282 172 V C 0.905 176.741 176.094 -0.430 0.000 1.039 172 V CA 0.071 62.116 62.300 -0.425 0.000 0.913 172 V CB 1.724 33.084 31.823 -0.772 0.000 0.983 172 V HN 0.085 nan 8.190 nan 0.000 0.460 173 S N 3.446 118.965 115.700 -0.302 0.000 2.502 173 S HA 0.300 4.770 4.470 -0.000 0.000 0.215 173 S C -0.159 174.463 174.600 0.036 0.000 1.009 173 S CA 0.151 58.296 58.200 -0.092 0.000 0.908 173 S CB 0.129 63.321 63.200 -0.014 0.000 0.801 173 S HN 0.667 nan 8.310 nan 0.000 0.505 174 F N 0.606 120.387 119.950 -0.282 0.000 2.604 174 F HA 0.644 5.171 4.527 -0.000 0.000 0.316 174 F C -0.562 175.111 175.800 -0.211 0.000 1.136 174 F CA -0.713 57.235 58.000 -0.085 0.000 0.989 174 F CB 0.649 39.673 39.000 0.039 0.000 1.258 174 F HN -0.053 nan 8.300 nan 0.000 0.451 175 G N 2.936 111.257 108.800 -0.799 0.000 2.420 175 G HA2 0.774 4.733 3.960 -0.000 0.000 0.331 175 G HA3 0.774 4.733 3.960 -0.000 0.000 0.331 175 G C -1.807 172.400 174.900 -1.156 0.000 1.168 175 G CA -0.591 44.059 45.100 -0.751 0.000 0.936 175 G HN 1.079 nan 8.290 nan 0.000 0.479 176 A N 1.472 123.794 122.820 -0.830 0.000 2.365 176 A HA 0.759 5.078 4.320 -0.000 0.000 0.318 176 A C -0.646 176.715 177.584 -0.373 0.000 1.091 176 A CA -0.633 51.069 52.037 -0.558 0.000 0.763 176 A CB 1.223 20.101 19.000 -0.203 0.000 1.248 176 A HN 0.557 nan 8.150 nan 0.000 0.442 177 I N 2.585 122.924 120.570 -0.385 0.000 2.362 177 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 177 I C 1.022 177.067 176.117 -0.119 0.000 0.994 177 I CA -0.078 61.070 61.300 -0.254 0.000 1.158 177 I CB 0.678 38.473 38.000 -0.342 0.000 1.315 177 I HN 0.778 nan 8.210 nan 0.000 0.451 178 G N 3.708 112.456 108.800 -0.087 0.000 2.634 178 G HA2 0.351 4.311 3.960 -0.000 0.000 0.255 178 G HA3 0.351 4.311 3.960 -0.000 0.000 0.255 178 G C 1.001 175.874 174.900 -0.045 0.000 1.205 178 G CA 0.139 45.207 45.100 -0.054 0.000 0.884 178 G HN 0.754 nan 8.290 nan 0.000 0.549 179 A N 0.044 122.842 122.820 -0.038 0.000 1.986 179 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 179 A C 2.351 179.915 177.584 -0.033 0.000 1.171 179 A CA 1.546 53.572 52.037 -0.019 0.000 0.640 179 A CB -0.242 18.747 19.000 -0.018 0.000 0.811 179 A HN 0.642 nan 8.150 nan 0.000 0.451 180 R N -1.088 119.375 120.500 -0.062 0.000 2.276 180 R HA 0.006 4.346 4.340 -0.000 0.000 0.196 180 R C 1.243 177.470 176.300 -0.122 0.000 0.961 180 R CA 1.301 57.356 56.100 -0.074 0.000 1.024 180 R CB -0.008 30.249 30.300 -0.072 0.000 0.940 180 R HN 0.698 nan 8.270 nan 0.000 0.480 181 T N -4.591 109.863 114.554 -0.166 0.000 3.040 181 T HA 0.104 4.453 4.350 -0.000 0.000 0.266 181 T C 1.476 176.102 174.700 -0.124 0.000 1.005 181 T CA -0.151 61.777 62.100 -0.287 0.000 0.906 181 T CB 0.588 69.030 68.868 -0.709 0.000 1.082 181 T HN -0.166 nan 8.240 nan 0.000 0.531 182 T N 2.809 117.361 114.554 -0.004 0.000 2.778 182 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 182 T C 1.604 176.299 174.700 -0.009 0.000 1.050 182 T CA 1.561 63.722 62.100 0.102 0.000 1.137 182 T CB -0.253 68.679 68.868 0.106 0.000 0.860 182 T HN 0.567 nan 8.240 nan 0.000 0.468 183 E N 0.772 120.953 120.200 -0.033 0.000 2.435 183 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 183 E C 0.875 177.456 176.600 -0.030 0.000 1.029 183 E CA -0.187 56.186 56.400 -0.045 0.000 0.865 183 E CB 0.187 29.866 29.700 -0.036 0.000 0.833 183 E HN 0.235 nan 8.360 nan 0.000 0.510 184 S N 0.781 116.477 115.700 -0.007 0.000 2.505 184 S HA -0.011 4.459 4.470 -0.000 0.000 0.276 184 S C 0.901 175.534 174.600 0.054 0.000 1.274 184 S CA -0.427 57.804 58.200 0.052 0.000 1.053 184 S CB 1.460 64.742 63.200 0.137 0.000 0.919 184 S HN 0.020 nan 8.310 nan 0.000 0.490 185 Q N 4.581 124.388 119.800 0.012 0.000 2.020 185 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 185 Q C 1.913 177.868 176.000 -0.075 0.000 0.982 185 Q CA 2.283 58.059 55.803 -0.045 0.000 0.838 185 Q CB -0.698 28.016 28.738 -0.039 0.000 0.899 185 Q HN 0.893 nan 8.270 nan 0.000 0.423 186 L N -0.312 120.881 121.223 -0.051 0.000 2.064 186 L HA -0.325 4.015 4.340 -0.000 0.000 0.216 186 L C 1.799 178.497 176.870 -0.286 0.000 1.077 186 L CA 2.169 56.914 54.840 -0.159 0.000 0.766 186 L CB -0.255 41.710 42.059 -0.156 0.000 0.890 186 L HN 0.439 nan 8.230 nan 0.000 0.435 187 H N -1.011 117.983 119.070 -0.127 0.000 2.470 187 H HA -0.001 4.555 4.556 -0.000 0.000 0.289 187 H C 2.332 177.634 175.328 -0.044 0.000 1.033 187 H CA 1.150 57.136 56.048 -0.103 0.000 1.331 187 H CB 0.091 29.834 29.762 -0.031 0.000 1.414 187 H HN 0.285 nan 8.280 nan 0.000 0.545 188 R N 0.481 121.020 120.500 0.064 0.000 2.073 188 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 188 R C 1.905 178.119 176.300 -0.143 0.000 1.120 188 R CA 1.260 57.373 56.100 0.022 0.000 0.967 188 R CB 0.044 30.268 30.300 -0.128 0.000 0.862 188 R HN 0.470 nan 8.270 nan 0.000 0.436 189 E N 0.643 120.651 120.200 -0.318 0.000 2.077 189 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 189 E C 1.929 178.327 176.600 -0.335 0.000 0.989 189 E CA 1.039 57.211 56.400 -0.380 0.000 0.800 189 E CB -0.108 29.418 29.700 -0.289 0.000 0.746 189 E HN 0.106 nan 8.360 nan 0.000 0.452 190 L N 1.007 121.884 121.223 -0.576 0.000 2.017 190 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 190 L C 2.205 178.894 176.870 -0.303 0.000 1.073 190 L CA 2.064 56.446 54.840 -0.765 0.000 0.745 190 L CB -0.529 41.127 42.059 -0.672 0.000 0.894 190 L HN 0.037 nan 8.230 nan 0.000 0.432 191 A N -0.945 121.781 122.820 -0.156 0.000 2.070 191 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 191 A C 2.453 180.028 177.584 -0.015 0.000 1.159 191 A CA 1.580 53.570 52.037 -0.077 0.000 0.656 191 A CB -1.046 17.969 19.000 0.025 0.000 0.800 191 A HN 0.690 nan 8.150 nan 0.000 0.453 192 S N -0.980 114.748 115.700 0.047 0.000 2.474 192 S HA 0.119 4.589 4.470 -0.000 0.000 0.235 192 S C 1.500 176.156 174.600 0.094 0.000 0.997 192 S CA 1.190 59.470 58.200 0.134 0.000 0.949 192 S CB -0.359 63.035 63.200 0.325 0.000 0.766 192 S HN 0.665 nan 8.310 nan 0.000 0.517 193 G N 0.446 109.286 108.800 0.067 0.000 3.324 193 G HA2 0.452 4.412 3.960 -0.000 0.000 0.251 193 G HA3 0.452 4.412 3.960 -0.000 0.000 0.251 193 G C 0.034 174.911 174.900 -0.038 0.000 1.072 193 G CA -0.473 44.681 45.100 0.089 0.000 0.787 193 G HN 0.424 nan 8.290 nan 0.000 0.537 194 L N 1.016 122.130 121.223 -0.181 0.000 2.334 194 L HA 0.256 4.596 4.340 -0.000 0.000 0.277 194 L C 1.014 177.541 176.870 -0.571 0.000 1.075 194 L CA -0.548 54.007 54.840 -0.475 0.000 0.804 194 L CB 1.901 43.522 42.059 -0.729 0.000 1.174 194 L HN -0.025 nan 8.230 nan 0.000 0.438 195 S N 2.429 117.742 115.700 -0.645 0.000 2.720 195 S HA 0.141 4.611 4.470 -0.000 0.000 0.222 195 S C -0.332 174.188 174.600 -0.134 0.000 0.958 195 S CA 0.194 58.233 58.200 -0.269 0.000 0.943 195 S CB -0.720 62.475 63.200 -0.008 0.000 0.779 195 S HN 0.457 nan 8.310 nan 0.000 0.526 196 F N -2.136 117.866 119.950 0.087 0.000 2.711 196 F HA 0.643 5.170 4.527 -0.000 0.000 0.313 196 F C -3.461 172.425 175.800 0.143 0.000 1.141 196 F CA -3.503 54.563 58.000 0.109 0.000 0.941 196 F CB -0.143 38.898 39.000 0.068 0.000 1.349 196 F HN -0.364 nan 8.300 nan 0.000 0.464 197 P HA 0.233 nan 4.420 nan 0.000 0.266 197 P C -0.961 176.570 177.300 0.386 0.000 1.195 197 P CA -0.100 63.280 63.100 0.466 0.000 0.768 197 P CB 0.955 32.980 31.700 0.541 0.000 0.838 198 V N 3.591 123.612 119.914 0.178 0.000 2.444 198 V HA 0.556 4.676 4.120 -0.000 0.000 0.294 198 V C 0.699 176.492 176.094 -0.501 0.000 1.022 198 V CA -0.487 61.689 62.300 -0.208 0.000 0.850 198 V CB 1.689 33.326 31.823 -0.311 0.000 0.992 198 V HN 0.692 nan 8.190 nan 0.000 0.426 199 G N 3.531 111.929 108.800 -0.670 0.000 2.338 199 G HA2 0.602 4.561 3.960 -0.000 0.000 0.298 199 G HA3 0.602 4.561 3.960 -0.000 0.000 0.298 199 G C -1.132 173.437 174.900 -0.550 0.000 1.140 199 G CA -0.186 44.412 45.100 -0.836 0.000 0.860 199 G HN 0.420 nan 8.290 nan 0.000 0.470 200 F N 1.415 121.225 119.950 -0.235 0.000 2.402 200 F HA 0.392 4.919 4.527 -0.000 0.000 0.355 200 F C 0.863 176.630 175.800 -0.055 0.000 1.123 200 F CA -0.643 57.293 58.000 -0.107 0.000 1.021 200 F CB 2.105 41.062 39.000 -0.073 0.000 1.160 200 F HN 0.230 nan 8.300 nan 0.000 0.451 201 K N 3.296 123.770 120.400 0.125 0.000 2.202 201 K HA 0.142 4.462 4.320 -0.000 0.000 0.264 201 K C 0.366 177.027 176.600 0.102 0.000 1.010 201 K CA -0.600 55.747 56.287 0.100 0.000 0.940 201 K CB 0.539 33.073 32.500 0.056 0.000 0.983 201 K HN 0.711 nan 8.250 nan 0.000 0.475 202 N N 0.265 119.017 118.700 0.087 0.000 2.444 202 N HA 0.024 4.764 4.740 -0.000 0.000 0.255 202 N C 0.144 175.681 175.510 0.046 0.000 1.255 202 N CA -0.553 52.536 53.050 0.066 0.000 0.933 202 N CB 0.537 39.065 38.487 0.069 0.000 1.143 202 N HN 0.526 nan 8.380 nan 0.000 0.453 203 G N 0.196 109.014 108.800 0.031 0.000 2.484 203 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.235 203 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.235 203 G C 0.965 175.878 174.900 0.021 0.000 1.282 203 G CA -0.256 44.854 45.100 0.018 0.000 0.857 203 G HN 0.686 nan 8.290 nan 0.000 0.571 204 T N 0.901 115.463 114.554 0.012 0.000 2.718 204 T HA -0.220 4.129 4.350 -0.000 0.000 0.266 204 T C 1.868 176.579 174.700 0.019 0.000 1.033 204 T CA 2.098 64.207 62.100 0.014 0.000 1.151 204 T CB -0.221 68.650 68.868 0.004 0.000 0.853 204 T HN 0.788 nan 8.240 nan 0.000 0.466 205 D N -0.011 120.398 120.400 0.015 0.000 2.349 205 D HA 0.153 4.793 4.640 -0.000 0.000 0.224 205 D C 1.578 177.890 176.300 0.020 0.000 1.029 205 D CA 0.805 54.814 54.000 0.015 0.000 0.879 205 D CB -0.439 40.366 40.800 0.009 0.000 0.906 205 D HN 0.546 nan 8.370 nan 0.000 0.528 206 G N 1.334 110.150 108.800 0.027 0.000 2.184 206 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 206 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 206 G C 0.566 175.482 174.900 0.028 0.000 0.975 206 G CA 0.768 45.887 45.100 0.032 0.000 0.642 206 G HN 0.711 nan 8.290 nan 0.000 0.536 207 T N -2.166 112.401 114.554 0.021 0.000 2.882 207 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 207 T C 1.154 175.869 174.700 0.024 0.000 1.014 207 T CA 0.114 62.225 62.100 0.019 0.000 1.049 207 T CB 1.910 70.784 68.868 0.010 0.000 1.001 207 T HN 0.692 nan 8.240 nan 0.000 0.525 208 L N 1.477 122.715 121.223 0.024 0.000 2.537 208 L HA 0.292 4.632 4.340 -0.000 0.000 0.224 208 L C 1.962 178.843 176.870 0.018 0.000 1.065 208 L CA 0.831 55.690 54.840 0.032 0.000 0.860 208 L CB -0.786 41.297 42.059 0.039 0.000 1.086 208 L HN 0.702 nan 8.230 nan 0.000 0.482 209 N N 0.635 119.340 118.700 0.008 0.000 2.089 209 N HA -0.245 4.495 4.740 -0.000 0.000 0.198 209 N C 1.929 177.425 175.510 -0.023 0.000 1.017 209 N CA 2.271 55.318 53.050 -0.005 0.000 0.880 209 N CB -1.349 37.135 38.487 -0.006 0.000 1.042 209 N HN 0.466 nan 8.380 nan 0.000 0.446 210 V N -1.766 118.133 119.914 -0.025 0.000 2.407 210 V HA 0.017 4.137 4.120 -0.000 0.000 0.248 210 V C 2.257 178.299 176.094 -0.087 0.000 1.055 210 V CA 1.805 64.074 62.300 -0.051 0.000 1.049 210 V CB -1.223 30.579 31.823 -0.036 0.000 0.662 210 V HN 0.311 nan 8.190 nan 0.000 0.455 211 A N 0.359 123.153 122.820 -0.043 0.000 1.930 211 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 211 A C 2.346 179.878 177.584 -0.086 0.000 1.175 211 A CA 1.920 53.931 52.037 -0.043 0.000 0.627 211 A CB -0.748 18.295 19.000 0.071 0.000 0.815 211 A HN 0.471 nan 8.150 nan 0.000 0.443 212 V N 0.816 120.707 119.914 -0.039 0.000 2.295 212 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 212 V C 2.093 178.138 176.094 -0.080 0.000 1.049 212 V CA 2.225 64.508 62.300 -0.028 0.000 1.024 212 V CB -0.870 30.953 31.823 0.000 0.000 0.648 212 V HN 0.481 nan 8.190 nan 0.000 0.447 213 D N 0.569 120.908 120.400 -0.101 0.000 2.182 213 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 213 D C 2.160 178.335 176.300 -0.209 0.000 0.986 213 D CA 1.642 55.569 54.000 -0.123 0.000 0.847 213 D CB -0.286 40.449 40.800 -0.107 0.000 0.942 213 D HN 0.473 nan 8.370 nan 0.000 0.467 214 A N 0.282 122.888 122.820 -0.357 0.000 1.872 214 A HA -0.137 4.182 4.320 -0.000 0.000 0.214 214 A C 2.507 179.695 177.584 -0.660 0.000 1.187 214 A CA 1.050 52.667 52.037 -0.700 0.000 0.614 214 A CB -0.863 17.350 19.000 -1.311 0.000 0.826 214 A HN 0.343 nan 8.150 nan 0.000 0.442 215 C N -0.545 118.501 119.300 -0.425 0.000 2.413 215 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 215 C C 2.904 177.897 174.990 0.005 0.000 1.265 215 C CA 1.130 60.116 59.018 -0.054 0.000 1.752 215 C CB -1.150 26.638 27.740 0.081 0.000 1.998 215 C HN 0.586 nan 8.230 nan 0.000 0.489 216 Q N 0.647 120.424 119.800 -0.038 0.000 2.046 216 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 216 Q C 2.602 178.602 176.000 0.000 0.000 0.975 216 Q CA 1.858 57.667 55.803 0.011 0.000 0.836 216 Q CB -0.700 28.026 28.738 -0.019 0.000 0.896 216 Q HN 0.720 nan 8.270 nan 0.000 0.428 217 A N 1.174 123.948 122.820 -0.077 0.000 1.933 217 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 217 A C 2.284 179.975 177.584 0.178 0.000 1.175 217 A CA 1.748 53.766 52.037 -0.031 0.000 0.628 217 A CB -0.574 18.379 19.000 -0.077 0.000 0.814 217 A HN 0.362 nan 8.150 nan 0.000 0.444 218 A N -0.383 122.502 122.820 0.108 0.000 2.067 218 A HA 0.269 4.589 4.320 -0.000 0.000 0.219 218 A C 2.292 180.014 177.584 0.231 0.000 1.158 218 A CA 1.559 53.717 52.037 0.200 0.000 0.661 218 A CB -0.696 18.457 19.000 0.254 0.000 0.801 218 A HN 1.006 nan 8.150 nan 0.000 0.452 219 A N -0.842 122.116 122.820 0.230 0.000 2.119 219 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 219 A C 0.840 178.542 177.584 0.197 0.000 1.153 219 A CA 0.613 52.768 52.037 0.197 0.000 0.692 219 A CB -0.447 18.661 19.000 0.179 0.000 0.799 219 A HN 0.588 nan 8.150 nan 0.000 0.458 220 H N -0.621 118.463 119.070 0.024 0.000 2.488 220 H HA 0.466 5.022 4.556 -0.000 0.000 0.347 220 H C 0.578 175.790 175.328 -0.194 0.000 1.174 220 H CA -0.457 55.528 56.048 -0.105 0.000 1.307 220 H CB 0.862 30.506 29.762 -0.196 0.000 1.517 220 H HN 0.148 nan 8.280 nan 0.000 0.554 221 S N 1.929 117.576 115.700 -0.089 0.000 2.549 221 S HA 0.125 4.595 4.470 -0.000 0.000 0.283 221 S C -0.551 173.904 174.600 -0.242 0.000 1.320 221 S CA -0.261 57.892 58.200 -0.079 0.000 1.058 221 S CB -0.074 63.112 63.200 -0.023 0.000 0.882 221 S HN 0.591 nan 8.310 nan 0.000 0.498 222 H N 1.879 121.052 119.070 0.171 0.000 2.949 222 H HA 0.419 4.975 4.556 -0.000 0.000 0.356 222 H C -1.169 174.299 175.328 0.233 0.000 1.212 222 H CA -0.581 55.604 56.048 0.228 0.000 1.136 222 H CB 1.346 31.232 29.762 0.205 0.000 1.869 222 H HN 0.716 nan 8.280 nan 0.000 0.556 223 H N 0.474 119.695 119.070 0.251 0.000 2.489 223 H HA 0.371 4.926 4.556 -0.000 0.000 0.343 223 H C -0.816 174.631 175.328 0.197 0.000 1.086 223 H CA -0.521 55.601 56.048 0.123 0.000 1.198 223 H CB 0.889 30.687 29.762 0.060 0.000 1.490 223 H HN 0.410 nan 8.280 nan 0.000 0.504 224 F N 0.211 120.201 119.950 0.067 0.000 2.645 224 F HA 0.503 5.029 4.527 -0.000 0.000 0.310 224 F C -1.434 174.370 175.800 0.007 0.000 1.102 224 F CA -1.414 56.604 58.000 0.030 0.000 0.952 224 F CB 1.334 40.329 39.000 -0.009 0.000 1.326 224 F HN 0.150 nan 8.300 nan 0.000 0.456 225 M N 3.221 122.930 119.600 0.182 0.000 2.319 225 M HA 0.414 4.894 4.480 -0.000 0.000 0.343 225 M C 0.182 176.584 176.300 0.170 0.000 1.364 225 M CA -0.024 55.322 55.300 0.077 0.000 1.292 225 M CB -0.285 32.366 32.600 0.085 0.000 1.432 225 M HN 0.999 nan 8.290 nan 0.000 0.448 226 G N 2.502 111.301 108.800 -0.001 0.000 2.971 226 G HA2 0.801 4.760 3.960 -0.000 0.000 0.235 226 G HA3 0.801 4.760 3.960 -0.000 0.000 0.235 226 G C -0.694 174.216 174.900 0.016 0.000 1.351 226 G CA -0.541 44.613 45.100 0.091 0.000 1.039 226 G HN 0.584 nan 8.290 nan 0.000 0.563 227 V N -2.115 117.812 119.914 0.021 0.000 2.823 227 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 227 V C 0.386 176.456 176.094 -0.040 0.000 1.072 227 V CA -0.116 62.181 62.300 -0.005 0.000 0.937 227 V CB 1.012 32.845 31.823 0.017 0.000 1.013 227 V HN 1.155 nan 8.190 nan 0.000 0.430 228 T N 0.219 114.748 114.554 -0.042 0.000 2.788 228 T HA 0.369 4.719 4.350 -0.000 0.000 0.280 228 T C 0.915 175.554 174.700 -0.101 0.000 0.984 228 T CA -0.341 61.727 62.100 -0.053 0.000 0.972 228 T CB 0.810 69.674 68.868 -0.007 0.000 1.039 228 T HN 0.682 nan 8.240 nan 0.000 0.530 229 K N 0.049 120.358 120.400 -0.151 0.000 2.147 229 K HA -0.081 4.238 4.320 -0.000 0.000 0.205 229 K C 1.734 178.118 176.600 -0.360 0.000 1.049 229 K CA 1.466 57.582 56.287 -0.284 0.000 0.936 229 K CB -0.638 31.671 32.500 -0.318 0.000 0.722 229 K HN 0.739 nan 8.250 nan 0.000 0.446 230 H N -0.762 118.263 119.070 -0.074 0.000 2.547 230 H HA 0.152 4.708 4.556 -0.000 0.000 0.274 230 H C 0.840 176.139 175.328 -0.047 0.000 1.024 230 H CA 0.537 56.552 56.048 -0.056 0.000 1.155 230 H CB 0.111 29.850 29.762 -0.039 0.000 1.344 230 H HN 0.400 nan 8.280 nan 0.000 0.598 231 G N 0.324 109.119 108.800 -0.007 0.000 2.149 231 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 231 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 231 G C -0.230 174.687 174.900 0.028 0.000 1.018 231 G CA 0.230 45.336 45.100 0.009 0.000 0.728 231 G HN 0.268 nan 8.290 nan 0.000 0.508 232 V N 0.647 120.575 119.914 0.023 0.000 2.513 232 V HA 0.790 4.910 4.120 -0.000 0.000 0.299 232 V C 0.931 177.027 176.094 0.002 0.000 1.035 232 V CA -0.345 61.964 62.300 0.014 0.000 0.889 232 V CB 1.655 33.486 31.823 0.014 0.000 0.988 232 V HN 1.164 nan 8.190 nan 0.000 0.440 233 A N 4.042 126.864 122.820 0.002 0.000 2.498 233 A HA 0.750 5.070 4.320 -0.000 0.000 0.239 233 A C 0.302 177.874 177.584 -0.020 0.000 1.068 233 A CA 0.613 52.649 52.037 -0.002 0.000 0.766 233 A CB 0.224 19.228 19.000 0.006 0.000 1.003 233 A HN 1.663 nan 8.150 nan 0.000 0.497 234 A N 1.738 124.533 122.820 -0.042 0.000 2.612 234 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 234 A C -0.855 176.661 177.584 -0.114 0.000 1.075 234 A CA -0.634 51.363 52.037 -0.067 0.000 0.680 234 A CB 0.566 19.522 19.000 -0.073 0.000 1.279 234 A HN 0.755 nan 8.150 nan 0.000 0.411 235 I N 1.685 122.190 120.570 -0.108 0.000 2.352 235 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 235 I C 0.078 176.041 176.117 -0.258 0.000 1.036 235 I CA 0.457 61.674 61.300 -0.137 0.000 1.336 235 I CB 1.477 39.456 38.000 -0.035 0.000 1.407 235 I HN 0.531 nan 8.210 nan 0.000 0.497 236 T N 4.491 118.768 114.554 -0.462 0.000 2.758 236 T HA 0.340 4.690 4.350 -0.000 0.000 0.285 236 T C 0.051 174.386 174.700 -0.608 0.000 0.981 236 T CA -0.582 61.153 62.100 -0.608 0.000 0.965 236 T CB 0.931 69.119 68.868 -1.133 0.000 0.927 236 T HN 0.468 nan 8.240 nan 0.000 0.448 237 T N 3.399 117.659 114.554 -0.490 0.000 2.799 237 T HA 0.559 4.908 4.350 -0.000 0.000 0.286 237 T C 0.731 175.291 174.700 -0.232 0.000 0.973 237 T CA -0.701 61.083 62.100 -0.527 0.000 1.035 237 T CB 1.062 69.623 68.868 -0.513 0.000 0.932 237 T HN 0.750 nan 8.240 nan 0.000 0.469 238 T N -0.143 114.359 114.554 -0.087 0.000 2.944 238 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 238 T C 0.948 175.659 174.700 0.018 0.000 1.010 238 T CA -0.914 61.206 62.100 0.033 0.000 1.025 238 T CB 1.629 70.608 68.868 0.185 0.000 1.079 238 T HN 0.554 nan 8.240 nan 0.000 0.516 239 K N 0.295 120.707 120.400 0.019 0.000 2.352 239 K HA 0.363 4.682 4.320 -0.000 0.000 0.194 239 K C 0.812 177.414 176.600 0.002 0.000 1.038 239 K CA 0.557 56.843 56.287 -0.001 0.000 1.023 239 K CB -0.501 31.992 32.500 -0.012 0.000 0.840 239 K HN 1.197 nan 8.250 nan 0.000 0.519 240 G N 1.151 109.974 108.800 0.039 0.000 2.719 240 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 240 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 240 G C -1.530 173.381 174.900 0.018 0.000 1.201 240 G CA -0.600 44.532 45.100 0.053 0.000 0.768 240 G HN 0.291 nan 8.290 nan 0.000 0.629 241 N N 0.792 119.513 118.700 0.036 0.000 2.491 241 N HA 0.343 5.083 4.740 -0.000 0.000 0.274 241 N C 1.089 176.588 175.510 -0.018 0.000 1.023 241 N CA -0.212 52.835 53.050 -0.005 0.000 0.902 241 N CB 1.403 39.911 38.487 0.034 0.000 1.267 241 N HN 0.738 nan 8.380 nan 0.000 0.503 242 E N 2.589 122.683 120.200 -0.177 0.000 2.479 242 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 242 E C -0.501 176.032 176.600 -0.111 0.000 1.049 242 E CA 0.460 56.764 56.400 -0.159 0.000 0.870 242 E CB -0.351 29.226 29.700 -0.206 0.000 0.944 242 E HN 0.644 nan 8.360 nan 0.000 0.492 243 H N 0.116 119.277 119.070 0.152 0.000 2.591 243 H HA 0.315 4.871 4.556 -0.000 0.000 0.302 243 H C -0.514 175.004 175.328 0.316 0.000 1.163 243 H CA -0.761 55.414 56.048 0.213 0.000 1.049 243 H CB -0.069 29.807 29.762 0.191 0.000 1.543 243 H HN 0.067 nan 8.280 nan 0.000 0.523 244 C N 1.981 121.498 119.300 0.362 0.000 2.350 244 C HA 0.491 4.950 4.460 -0.000 0.000 0.348 244 C C -0.024 175.242 174.990 0.460 0.000 1.260 244 C CA -0.703 58.535 59.018 0.366 0.000 1.966 244 C CB -1.145 26.805 27.740 0.351 0.000 2.380 244 C HN 0.617 nan 8.230 nan 0.000 0.535 245 F N 0.740 120.852 119.950 0.269 0.000 2.675 245 F HA 0.846 5.372 4.527 -0.000 0.000 0.324 245 F C -0.961 174.992 175.800 0.255 0.000 1.106 245 F CA -1.419 56.719 58.000 0.231 0.000 0.970 245 F CB 0.408 39.520 39.000 0.187 0.000 1.385 245 F HN 0.205 nan 8.300 nan 0.000 0.489 246 V N 2.624 122.763 119.914 0.375 0.000 2.439 246 V HA 0.433 4.553 4.120 -0.000 0.000 0.282 246 V C -0.071 176.191 176.094 0.279 0.000 1.039 246 V CA -0.599 61.848 62.300 0.246 0.000 0.913 246 V CB 1.381 33.324 31.823 0.201 0.000 0.983 246 V HN 0.600 nan 8.190 nan 0.000 0.460 247 I N 5.771 126.452 120.570 0.186 0.000 2.404 247 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 247 I C -0.546 175.669 176.117 0.164 0.000 0.992 247 I CA -0.481 60.937 61.300 0.196 0.000 1.149 247 I CB 1.654 39.754 38.000 0.168 0.000 1.315 247 I HN 0.312 nan 8.210 nan 0.000 0.446 248 L N 7.093 128.419 121.223 0.173 0.000 2.257 248 L HA 0.421 4.761 4.340 -0.000 0.000 0.290 248 L C 0.318 177.292 176.870 0.175 0.000 1.044 248 L CA -0.428 54.507 54.840 0.159 0.000 0.810 248 L CB 0.708 42.863 42.059 0.159 0.000 1.193 248 L HN 0.701 nan 8.230 nan 0.000 0.425 249 R N 1.456 122.049 120.500 0.156 0.000 2.569 249 R HA 0.469 4.809 4.340 -0.000 0.000 0.422 249 R C 0.321 176.713 176.300 0.154 0.000 0.980 249 R CA -0.085 56.115 56.100 0.168 0.000 1.164 249 R CB 0.024 30.414 30.300 0.150 0.000 1.520 249 R HN 0.602 nan 8.270 nan 0.000 0.567 250 G N -0.452 108.432 108.800 0.139 0.000 2.645 250 G HA2 0.219 4.179 3.960 -0.000 0.000 0.246 250 G HA3 0.219 4.179 3.960 -0.000 0.000 0.246 250 G C 0.317 175.268 174.900 0.086 0.000 1.322 250 G CA -0.082 45.088 45.100 0.116 0.000 0.898 250 G HN 1.329 nan 8.290 nan 0.000 0.573 251 G N -2.197 106.646 108.800 0.073 0.000 2.270 251 G HA2 0.332 4.292 3.960 -0.000 0.000 0.268 251 G HA3 0.332 4.292 3.960 -0.000 0.000 0.268 251 G C 0.543 175.467 174.900 0.040 0.000 1.312 251 G CA 0.481 45.614 45.100 0.054 0.000 1.050 251 G HN 1.138 nan 8.290 nan 0.000 0.474 252 K N 0.478 120.896 120.400 0.030 0.000 2.209 252 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 252 K C 2.458 179.068 176.600 0.016 0.000 1.048 252 K CA 1.912 58.212 56.287 0.022 0.000 0.940 252 K CB -0.244 32.267 32.500 0.017 0.000 0.729 252 K HN 0.623 nan 8.250 nan 0.000 0.451 253 K N 1.568 121.978 120.400 0.016 0.000 2.504 253 K HA 0.185 4.504 4.320 -0.000 0.000 0.199 253 K C 0.482 177.084 176.600 0.003 0.000 1.028 253 K CA 0.604 56.896 56.287 0.008 0.000 1.164 253 K CB -0.524 31.980 32.500 0.007 0.000 0.877 253 K HN 0.438 nan 8.250 nan 0.000 0.508 254 G N -0.346 108.461 108.800 0.011 0.000 2.655 254 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.680 254 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.680 254 G C 0.169 175.079 174.900 0.018 0.000 1.302 254 G CA -0.098 45.006 45.100 0.006 0.000 0.872 254 G HN 1.259 nan 8.290 nan 0.000 0.540 255 T N -1.587 112.975 114.554 0.014 0.000 2.906 255 T HA 0.411 4.761 4.350 -0.000 0.000 0.320 255 T C 0.852 175.521 174.700 -0.051 0.000 1.088 255 T CA 0.820 62.943 62.100 0.039 0.000 1.120 255 T CB 0.944 69.843 68.868 0.052 0.000 1.000 255 T HN 1.950 nan 8.240 nan 0.000 0.550 256 N N 0.139 118.852 118.700 0.021 0.000 2.536 256 N HA 0.091 4.831 4.740 -0.000 0.000 0.286 256 N C -0.083 175.462 175.510 0.059 0.000 1.577 256 N CA -0.791 52.258 53.050 -0.002 0.000 0.883 256 N CB -0.550 37.965 38.487 0.047 0.000 1.390 256 N HN 0.875 nan 8.380 nan 0.000 0.491 257 Y N -1.090 119.225 120.300 0.026 0.000 2.449 257 Y HA 0.363 4.913 4.550 -0.000 0.000 0.254 257 Y C 0.008 175.909 175.900 0.001 0.000 1.140 257 Y CA -1.115 56.998 58.100 0.020 0.000 1.272 257 Y CB -0.131 38.325 38.460 -0.006 0.000 1.114 257 Y HN 0.009 nan 8.280 nan 0.000 0.525 258 D N 1.002 121.263 120.400 -0.231 0.000 2.383 258 D HA 0.175 4.814 4.640 -0.000 0.000 0.248 258 D C 1.348 177.623 176.300 -0.042 0.000 1.170 258 D CA 0.314 54.230 54.000 -0.139 0.000 0.977 258 D CB 1.804 42.451 40.800 -0.255 0.000 1.120 258 D HN 0.221 nan 8.370 nan 0.000 0.481 259 A N 1.351 124.159 122.820 -0.021 0.000 1.927 259 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 259 A C 2.130 179.709 177.584 -0.008 0.000 1.185 259 A CA 1.824 53.859 52.037 -0.004 0.000 0.639 259 A CB -0.610 18.388 19.000 -0.003 0.000 0.820 259 A HN 0.683 nan 8.150 nan 0.000 0.451 260 K N -0.566 119.819 120.400 -0.025 0.000 2.062 260 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 260 K C 2.418 179.007 176.600 -0.017 0.000 1.051 260 K CA 1.355 57.629 56.287 -0.021 0.000 0.941 260 K CB -0.186 32.295 32.500 -0.031 0.000 0.719 260 K HN 0.456 nan 8.250 nan 0.000 0.440 261 S N 0.948 116.629 115.700 -0.031 0.000 2.368 261 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 261 S C 2.101 176.708 174.600 0.012 0.000 1.030 261 S CA 1.031 59.221 58.200 -0.017 0.000 0.999 261 S CB -0.195 62.982 63.200 -0.039 0.000 0.844 261 S HN 0.026 nan 8.310 nan 0.000 0.459 262 V N 1.965 121.890 119.914 0.018 0.000 2.392 262 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 262 V C 2.568 178.682 176.094 0.034 0.000 1.059 262 V CA 1.723 64.047 62.300 0.040 0.000 1.051 262 V CB -1.115 30.738 31.823 0.049 0.000 0.658 262 V HN 0.555 nan 8.190 nan 0.000 0.455 263 A N -0.712 122.121 122.820 0.022 0.000 1.968 263 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 263 A C 2.297 179.893 177.584 0.020 0.000 1.169 263 A CA 1.511 53.560 52.037 0.020 0.000 0.638 263 A CB -0.373 18.634 19.000 0.012 0.000 0.812 263 A HN 0.598 nan 8.150 nan 0.000 0.446 264 E N -0.030 120.180 120.200 0.017 0.000 2.152 264 E HA -0.047 4.302 4.350 -0.000 0.000 0.192 264 E C 2.023 178.638 176.600 0.026 0.000 0.983 264 E CA 0.786 57.196 56.400 0.017 0.000 0.818 264 E CB -0.156 29.550 29.700 0.010 0.000 0.758 264 E HN 0.535 nan 8.360 nan 0.000 0.467 265 A N 1.451 124.292 122.820 0.034 0.000 1.872 265 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 265 A C 2.019 179.632 177.584 0.049 0.000 1.187 265 A CA 1.433 53.498 52.037 0.047 0.000 0.614 265 A CB -0.260 18.777 19.000 0.062 0.000 0.826 265 A HN 0.111 nan 8.150 nan 0.000 0.442 266 K N 0.003 120.431 120.400 0.046 0.000 2.097 266 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 266 K C 1.960 178.583 176.600 0.037 0.000 1.049 266 K CA 1.148 57.462 56.287 0.045 0.000 0.933 266 K CB -0.289 32.235 32.500 0.040 0.000 0.717 266 K HN 0.421 nan 8.250 nan 0.000 0.442 267 A N 0.917 123.755 122.820 0.030 0.000 2.209 267 A HA -0.107 4.213 4.320 -0.000 0.000 0.212 267 A C 1.667 179.266 177.584 0.026 0.000 1.158 267 A CA 0.856 52.908 52.037 0.025 0.000 0.742 267 A CB -0.133 18.879 19.000 0.019 0.000 0.790 267 A HN 0.277 nan 8.150 nan 0.000 0.472 268 Q N -0.824 118.994 119.800 0.030 0.000 2.408 268 Q HA 0.239 4.579 4.340 -0.000 0.000 0.205 268 Q C -0.305 175.715 176.000 0.034 0.000 0.919 268 Q CA 0.035 55.856 55.803 0.029 0.000 0.932 268 Q CB 0.163 28.919 28.738 0.029 0.000 1.058 268 Q HN 0.547 nan 8.270 nan 0.000 0.517 269 L N 3.511 124.759 121.223 0.042 0.000 2.281 269 L HA 0.274 4.614 4.340 -0.000 0.000 0.285 269 L C -1.935 174.962 176.870 0.044 0.000 1.074 269 L CA -1.948 52.923 54.840 0.050 0.000 0.817 269 L CB 0.538 42.635 42.059 0.063 0.000 1.168 269 L HN -0.034 nan 8.230 nan 0.000 0.434 270 P HA 0.010 nan 4.420 nan 0.000 0.269 270 P C -0.448 176.879 177.300 0.044 0.000 1.217 270 P CA -0.464 62.661 63.100 0.041 0.000 0.783 270 P CB 0.531 32.256 31.700 0.042 0.000 0.898 271 A N 1.552 124.394 122.820 0.038 0.000 2.591 271 A HA 0.330 4.650 4.320 -0.000 0.000 0.244 271 A C 1.441 179.051 177.584 0.043 0.000 1.031 271 A CA 0.732 52.791 52.037 0.037 0.000 0.767 271 A CB -1.589 17.429 19.000 0.030 0.000 0.942 271 A HN 1.009 nan 8.150 nan 0.000 0.514 272 G N 2.687 111.514 108.800 0.044 0.000 2.295 272 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.287 272 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.287 272 G C 0.340 175.279 174.900 0.064 0.000 1.055 272 G CA 0.393 45.523 45.100 0.049 0.000 0.922 272 G HN 1.132 nan 8.290 nan 0.000 0.503 273 S N 0.166 115.908 115.700 0.070 0.000 2.617 273 S HA 0.442 4.912 4.470 -0.000 0.000 0.269 273 S C 0.925 175.586 174.600 0.102 0.000 1.292 273 S CA -0.759 57.496 58.200 0.092 0.000 1.010 273 S CB 0.601 63.857 63.200 0.093 0.000 0.944 273 S HN 0.508 nan 8.310 nan 0.000 0.536 274 N N 1.070 119.853 118.700 0.139 0.000 2.340 274 N HA 0.144 4.884 4.740 -0.000 0.000 0.236 274 N C 0.633 176.207 175.510 0.107 0.000 1.296 274 N CA 0.153 53.283 53.050 0.134 0.000 0.896 274 N CB 0.012 38.625 38.487 0.209 0.000 1.127 274 N HN 0.707 nan 8.380 nan 0.000 0.442 275 G N -0.179 108.643 108.800 0.036 0.000 2.594 275 G HA2 0.325 4.285 3.960 -0.000 0.000 0.243 275 G HA3 0.325 4.285 3.960 -0.000 0.000 0.243 275 G C 0.126 175.068 174.900 0.070 0.000 1.229 275 G CA -0.418 44.693 45.100 0.018 0.000 0.843 275 G HN 0.395 nan 8.290 nan 0.000 0.578 276 L N 0.445 121.726 121.223 0.097 0.000 2.399 276 L HA 0.474 4.813 4.340 -0.000 0.000 0.266 276 L C 0.579 177.540 176.870 0.151 0.000 1.114 276 L CA -0.421 54.521 54.840 0.171 0.000 0.804 276 L CB 1.469 43.611 42.059 0.139 0.000 1.146 276 L HN 0.505 nan 8.230 nan 0.000 0.451 277 M N 2.995 122.754 119.600 0.265 0.000 2.508 277 M HA 0.573 5.053 4.480 -0.000 0.000 0.327 277 M C -1.346 175.073 176.300 0.198 0.000 1.160 277 M CA -0.363 55.066 55.300 0.215 0.000 0.980 277 M CB 1.794 34.612 32.600 0.364 0.000 1.693 277 M HN 0.430 nan 8.290 nan 0.000 0.452 278 I N 3.026 123.695 120.570 0.166 0.000 2.418 278 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 278 I C -0.997 175.238 176.117 0.196 0.000 1.008 278 I CA -0.777 60.651 61.300 0.212 0.000 1.104 278 I CB 1.685 39.847 38.000 0.270 0.000 1.264 278 I HN 0.610 nan 8.210 nan 0.000 0.438 279 D N 5.567 126.088 120.400 0.203 0.000 2.325 279 D HA 0.084 4.724 4.640 -0.000 0.000 0.251 279 D C 0.510 176.979 176.300 0.281 0.000 1.196 279 D CA 0.119 54.231 54.000 0.187 0.000 0.866 279 D CB 0.683 41.605 40.800 0.203 0.000 1.101 279 D HN 0.264 nan 8.370 nan 0.000 0.476 280 Y N 1.600 121.886 120.300 -0.023 0.000 2.509 280 Y HA 0.038 4.588 4.550 -0.000 0.000 0.293 280 Y C 1.695 177.538 175.900 -0.096 0.000 1.133 280 Y CA 0.035 58.072 58.100 -0.104 0.000 1.283 280 Y CB -0.397 37.993 38.460 -0.117 0.000 1.001 280 Y HN 0.238 nan 8.280 nan 0.000 0.555 281 S N -2.353 113.402 115.700 0.091 0.000 2.667 281 S HA 0.437 4.907 4.470 -0.000 0.000 0.292 281 S C -0.287 174.287 174.600 -0.044 0.000 1.108 281 S CA 0.057 58.206 58.200 -0.085 0.000 0.992 281 S CB 0.295 63.296 63.200 -0.330 0.000 1.269 281 S HN 0.505 nan 8.310 nan 0.000 0.528 282 H N -0.657 118.446 119.070 0.055 0.000 1.452 282 H HA -0.236 4.320 4.556 -0.000 0.000 0.090 282 H C 1.498 176.865 175.328 0.066 0.000 1.472 282 H CA 1.112 57.192 56.048 0.053 0.000 1.901 282 H CB -1.505 28.283 29.762 0.044 0.000 2.257 282 H HN 0.729 nan 8.280 nan 0.000 0.961 283 G N -0.293 108.633 108.800 0.210 0.000 2.507 283 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 283 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 283 G C 1.269 176.255 174.900 0.143 0.000 1.119 283 G CA 1.435 46.620 45.100 0.143 0.000 0.751 283 G HN 0.563 nan 8.290 nan 0.000 0.574 284 N N 0.252 119.052 118.700 0.166 0.000 2.550 284 N HA 0.023 4.763 4.740 -0.000 0.000 0.186 284 N C 1.671 177.251 175.510 0.117 0.000 1.110 284 N CA 0.455 53.625 53.050 0.200 0.000 0.912 284 N CB 0.216 38.832 38.487 0.215 0.000 0.968 284 N HN 0.169 nan 8.380 nan 0.000 0.448 285 S N 0.832 116.574 115.700 0.069 0.000 2.554 285 S HA 0.003 4.473 4.470 -0.000 0.000 0.226 285 S C -0.124 174.498 174.600 0.037 0.000 0.980 285 S CA -0.604 57.610 58.200 0.023 0.000 0.939 285 S CB -0.256 62.949 63.200 0.008 0.000 0.832 285 S HN 0.450 nan 8.310 nan 0.000 0.486 286 N N 2.628 121.367 118.700 0.065 0.000 3.027 286 N HA -0.232 4.508 4.740 -0.000 0.000 0.306 286 N C -0.022 175.511 175.510 0.037 0.000 1.127 286 N CA 0.891 53.974 53.050 0.055 0.000 0.848 286 N CB -0.701 37.819 38.487 0.054 0.000 0.982 286 N HN 0.251 nan 8.380 nan 0.000 0.620 287 K N -1.991 118.436 120.400 0.044 0.000 3.548 287 K HA -0.166 4.153 4.320 -0.000 0.000 0.296 287 K C -1.025 175.598 176.600 0.039 0.000 1.324 287 K CA 1.524 57.838 56.287 0.044 0.000 0.976 287 K CB -1.124 31.398 32.500 0.036 0.000 1.294 287 K HN 0.733 nan 8.250 nan 0.000 0.464 288 D N -0.180 120.229 120.400 0.015 0.000 2.469 288 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 288 D C 0.848 177.119 176.300 -0.048 0.000 1.173 288 D CA -0.672 53.304 54.000 -0.040 0.000 0.882 288 D CB 0.382 41.123 40.800 -0.100 0.000 1.129 288 D HN 0.011 nan 8.370 nan 0.000 0.549 289 F N 3.302 123.232 119.950 -0.033 0.000 2.307 289 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 289 F C 1.613 177.389 175.800 -0.039 0.000 1.076 289 F CA 0.705 58.679 58.000 -0.044 0.000 1.383 289 F CB -0.282 38.691 39.000 -0.045 0.000 1.055 289 F HN 0.172 nan 8.300 nan 0.000 0.526 290 R N 0.720 120.711 120.500 -0.848 0.000 2.237 290 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 290 R C 1.421 177.573 176.300 -0.247 0.000 1.080 290 R CA 0.921 56.681 56.100 -0.567 0.000 0.995 290 R CB -0.659 29.261 30.300 -0.634 0.000 0.875 290 R HN 0.358 nan 8.270 nan 0.000 0.462 291 N N 1.281 119.869 118.700 -0.186 0.000 2.519 291 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 291 N C 1.397 176.820 175.510 -0.146 0.000 1.062 291 N CA 0.940 53.910 53.050 -0.133 0.000 0.910 291 N CB 0.037 38.468 38.487 -0.093 0.000 0.958 291 N HN 0.450 nan 8.380 nan 0.000 0.445 292 Q N 0.228 119.976 119.800 -0.087 0.000 2.084 292 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 292 Q C -0.707 175.222 176.000 -0.119 0.000 0.978 292 Q CA 1.223 56.990 55.803 -0.060 0.000 0.844 292 Q CB -0.924 27.868 28.738 0.090 0.000 0.898 292 Q HN 0.365 nan 8.270 nan 0.000 0.426 293 P HA -0.157 nan 4.420 nan 0.000 0.219 293 P C 0.562 177.763 177.300 -0.164 0.000 1.146 293 P CA 1.349 64.393 63.100 -0.093 0.000 0.808 293 P CB 0.001 31.665 31.700 -0.060 0.000 0.779 294 K N -0.723 119.567 120.400 -0.183 0.000 2.103 294 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 294 K C 1.946 178.367 176.600 -0.297 0.000 1.052 294 K CA 0.952 57.132 56.287 -0.178 0.000 0.945 294 K CB -0.715 31.712 32.500 -0.121 0.000 0.722 294 K HN -0.004 nan 8.250 nan 0.000 0.443 295 V N 2.159 121.752 119.914 -0.534 0.000 2.295 295 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 295 V C 2.106 177.675 176.094 -0.875 0.000 1.049 295 V CA 2.048 63.765 62.300 -0.972 0.000 1.024 295 V CB -0.719 30.369 31.823 -1.224 0.000 0.648 295 V HN 0.386 nan 8.190 nan 0.000 0.447 296 N N 0.756 118.919 118.700 -0.895 0.000 2.036 296 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 296 N C 1.492 176.859 175.510 -0.238 0.000 1.037 296 N CA 2.110 54.812 53.050 -0.580 0.000 0.855 296 N CB -0.346 38.045 38.487 -0.161 0.000 1.033 296 N HN 0.471 nan 8.380 nan 0.000 0.423 297 D N -0.478 119.816 120.400 -0.176 0.000 2.123 297 D HA -0.122 4.517 4.640 -0.000 0.000 0.196 297 D C 2.023 178.285 176.300 -0.062 0.000 0.992 297 D CA 0.883 54.830 54.000 -0.088 0.000 0.833 297 D CB -0.538 40.221 40.800 -0.070 0.000 0.954 297 D HN 0.143 nan 8.370 nan 0.000 0.455 298 V N 0.507 120.380 119.914 -0.068 0.000 2.427 298 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 298 V C 2.518 178.629 176.094 0.028 0.000 1.051 298 V CA 0.917 63.232 62.300 0.024 0.000 1.048 298 V CB -0.115 31.811 31.823 0.172 0.000 0.666 298 V HN 0.063 nan 8.190 nan 0.000 0.456 299 V N -1.596 118.301 119.914 -0.029 0.000 2.407 299 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 299 V C 2.486 178.598 176.094 0.030 0.000 1.041 299 V CA 1.806 64.117 62.300 0.018 0.000 1.040 299 V CB -0.476 31.354 31.823 0.011 0.000 0.671 299 V HN 0.615 nan 8.190 nan 0.000 0.455 300 C N -0.048 119.258 119.300 0.009 0.000 2.398 300 C HA -0.219 4.241 4.460 -0.000 0.000 0.276 300 C C 2.773 177.770 174.990 0.012 0.000 1.222 300 C CA 1.695 60.723 59.018 0.017 0.000 1.746 300 C CB -0.877 26.865 27.740 0.004 0.000 2.039 300 C HN 0.691 nan 8.230 nan 0.000 0.470 301 E N 0.305 120.509 120.200 0.007 0.000 2.058 301 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 301 E C 2.143 178.752 176.600 0.015 0.000 0.997 301 E CA 1.540 57.945 56.400 0.008 0.000 0.801 301 E CB -0.164 29.540 29.700 0.007 0.000 0.746 301 E HN 0.699 nan 8.360 nan 0.000 0.450 302 Q N 0.100 119.913 119.800 0.023 0.000 2.084 302 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 302 Q C 2.340 178.355 176.000 0.025 0.000 0.978 302 Q CA 1.489 57.308 55.803 0.026 0.000 0.844 302 Q CB -0.078 28.682 28.738 0.038 0.000 0.898 302 Q HN 0.393 nan 8.270 nan 0.000 0.426 303 I N 0.744 121.331 120.570 0.028 0.000 2.142 303 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 303 I C 2.481 178.607 176.117 0.015 0.000 1.078 303 I CA 0.928 62.242 61.300 0.024 0.000 1.343 303 I CB -0.527 37.490 38.000 0.028 0.000 1.046 303 I HN 0.181 nan 8.210 nan 0.000 0.405 304 A N 0.788 123.616 122.820 0.013 0.000 1.940 304 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 304 A C 1.867 179.456 177.584 0.007 0.000 1.190 304 A CA 2.197 54.239 52.037 0.008 0.000 0.647 304 A CB -0.806 18.197 19.000 0.005 0.000 0.821 304 A HN 0.532 nan 8.150 nan 0.000 0.457 305 N N -1.069 117.637 118.700 0.009 0.000 2.314 305 N HA 0.202 4.942 4.740 -0.000 0.000 0.200 305 N C 0.891 176.407 175.510 0.009 0.000 1.135 305 N CA 0.890 53.944 53.050 0.008 0.000 0.835 305 N CB 0.535 39.027 38.487 0.008 0.000 0.989 305 N HN 0.709 nan 8.380 nan 0.000 0.478 306 G N 1.495 110.301 108.800 0.010 0.000 2.154 306 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.186 306 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.186 306 G C -0.132 174.776 174.900 0.013 0.000 1.000 306 G CA -0.376 44.730 45.100 0.010 0.000 0.664 306 G HN 0.317 nan 8.290 nan 0.000 0.513 307 E N 1.165 121.375 120.200 0.016 0.000 2.104 307 E HA 0.392 4.742 4.350 -0.000 0.000 0.278 307 E C 1.224 177.835 176.600 0.019 0.000 1.127 307 E CA -0.259 56.153 56.400 0.020 0.000 0.897 307 E CB 0.060 29.777 29.700 0.027 0.000 1.043 307 E HN 0.237 nan 8.360 nan 0.000 0.410 308 N N 3.515 122.226 118.700 0.017 0.000 2.353 308 N HA 0.037 4.777 4.740 -0.000 0.000 0.185 308 N C 0.502 176.020 175.510 0.014 0.000 1.098 308 N CA 0.731 53.789 53.050 0.012 0.000 0.872 308 N CB 0.633 39.126 38.487 0.010 0.000 0.970 308 N HN 0.481 nan 8.380 nan 0.000 0.467 309 A N 0.344 123.178 122.820 0.023 0.000 2.195 309 A HA 0.242 4.562 4.320 -0.000 0.000 0.210 309 A C 0.916 178.521 177.584 0.035 0.000 1.165 309 A CA -0.155 51.900 52.037 0.029 0.000 0.806 309 A CB -0.051 18.972 19.000 0.039 0.000 0.847 309 A HN 0.109 nan 8.150 nan 0.000 0.482 310 I N 2.082 122.674 120.570 0.036 0.000 2.293 310 I HA 0.026 4.196 4.170 -0.000 0.000 0.299 310 I C 1.507 177.630 176.117 0.011 0.000 1.153 310 I CA 0.218 61.543 61.300 0.042 0.000 1.302 310 I CB 0.714 38.750 38.000 0.059 0.000 1.460 310 I HN 0.327 nan 8.210 nan 0.000 0.552 311 T N 0.647 115.188 114.554 -0.020 0.000 3.065 311 T HA 0.250 4.600 4.350 -0.000 0.000 0.252 311 T C 0.736 175.376 174.700 -0.100 0.000 1.099 311 T CA -0.029 62.029 62.100 -0.069 0.000 1.063 311 T CB 0.367 69.168 68.868 -0.111 0.000 0.948 311 T HN 0.560 nan 8.240 nan 0.000 0.506 312 G N 0.714 109.471 108.800 -0.070 0.000 2.696 312 G HA2 0.610 4.569 3.960 -0.000 0.000 0.295 312 G HA3 0.610 4.569 3.960 -0.000 0.000 0.295 312 G C -1.351 173.527 174.900 -0.037 0.000 1.398 312 G CA -0.379 44.668 45.100 -0.088 0.000 0.920 312 G HN 0.834 nan 8.290 nan 0.000 0.492 313 V N -1.113 118.738 119.914 -0.106 0.000 3.078 313 V HA 0.914 5.033 4.120 -0.000 0.000 0.311 313 V C -0.634 175.303 176.094 -0.262 0.000 1.138 313 V CA -1.195 60.992 62.300 -0.188 0.000 1.007 313 V CB 2.009 33.625 31.823 -0.346 0.000 1.045 313 V HN 0.960 nan 8.190 nan 0.000 0.432 314 M N 3.472 122.889 119.600 -0.306 0.000 2.464 314 M HA 0.770 5.250 4.480 -0.000 0.000 0.308 314 M C -1.958 174.148 176.300 -0.323 0.000 1.127 314 M CA -0.669 54.494 55.300 -0.228 0.000 0.913 314 M CB 2.035 34.604 32.600 -0.051 0.000 1.689 314 M HN 0.808 nan 8.290 nan 0.000 0.445 315 I N 2.980 123.411 120.570 -0.233 0.000 2.610 315 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 315 I C -0.963 175.088 176.117 -0.111 0.000 1.163 315 I CA -0.645 60.543 61.300 -0.185 0.000 1.044 315 I CB 2.403 40.283 38.000 -0.200 0.000 1.251 315 I HN 0.647 nan 8.210 nan 0.000 0.424 316 E N 4.329 124.466 120.200 -0.104 0.000 2.130 316 E HA 0.441 4.790 4.350 -0.000 0.000 0.284 316 E C -0.708 175.848 176.600 -0.073 0.000 1.018 316 E CA -0.225 56.103 56.400 -0.119 0.000 0.817 316 E CB 1.804 31.393 29.700 -0.184 0.000 1.078 316 E HN 0.464 nan 8.360 nan 0.000 0.396 317 S N 3.872 119.525 115.700 -0.077 0.000 2.566 317 S HA 0.400 4.870 4.470 -0.000 0.000 0.273 317 S C -1.289 173.249 174.600 -0.104 0.000 1.157 317 S CA -0.826 57.376 58.200 0.003 0.000 0.938 317 S CB 1.292 64.572 63.200 0.132 0.000 1.087 317 S HN 0.455 nan 8.310 nan 0.000 0.474 318 N N 2.413 121.121 118.700 0.013 0.000 2.761 318 N HA 0.544 5.284 4.740 -0.000 0.000 0.283 318 N C 1.234 176.945 175.510 0.336 0.000 1.377 318 N CA -0.787 52.250 53.050 -0.021 0.000 0.791 318 N CB 1.263 39.684 38.487 -0.111 0.000 1.540 318 N HN 0.632 nan 8.380 nan 0.000 0.539 319 I N 0.469 121.220 120.570 0.301 0.000 2.091 319 I HA -0.242 3.928 4.170 -0.000 0.000 0.239 319 I C 0.365 176.613 176.117 0.218 0.000 1.061 319 I CA 1.230 62.695 61.300 0.276 0.000 1.317 319 I CB -0.160 37.911 38.000 0.118 0.000 1.031 319 I HN 0.372 nan 8.210 nan 0.000 0.401 320 N N 0.624 119.389 118.700 0.108 0.000 2.432 320 N HA 0.225 4.965 4.740 -0.000 0.000 0.292 320 N C -0.684 174.828 175.510 0.003 0.000 1.193 320 N CA -0.528 52.565 53.050 0.072 0.000 0.878 320 N CB 1.116 39.634 38.487 0.052 0.000 1.252 320 N HN 0.209 nan 8.380 nan 0.000 0.520 321 E N -0.484 119.707 120.200 -0.015 0.000 2.312 321 E HA 0.566 4.916 4.350 -0.000 0.000 0.259 321 E C 0.522 176.952 176.600 -0.284 0.000 1.122 321 E CA -0.683 55.634 56.400 -0.138 0.000 0.922 321 E CB 0.613 30.331 29.700 0.030 0.000 1.109 321 E HN 0.631 nan 8.360 nan 0.000 0.442 322 G N 1.180 109.540 108.800 -0.734 0.000 2.632 322 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 322 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 322 G C -0.746 173.915 174.900 -0.399 0.000 1.341 322 G CA -0.041 44.700 45.100 -0.599 0.000 0.880 322 G HN 1.181 nan 8.290 nan 0.000 0.566 323 N N -0.651 117.914 118.700 -0.225 0.000 3.204 323 N HA 0.671 5.411 4.740 -0.000 0.000 0.285 323 N C -0.688 174.754 175.510 -0.114 0.000 1.536 323 N CA 0.051 53.003 53.050 -0.163 0.000 0.832 323 N CB 1.122 39.528 38.487 -0.136 0.000 1.645 323 N HN 1.561 nan 8.380 nan 0.000 0.586 324 Q N -1.518 118.211 119.800 -0.118 0.000 2.482 324 Q HA 0.647 4.987 4.340 -0.000 0.000 0.286 324 Q C -0.773 175.162 176.000 -0.108 0.000 1.007 324 Q CA -1.288 54.456 55.803 -0.099 0.000 0.801 324 Q CB 1.392 30.067 28.738 -0.104 0.000 1.455 324 Q HN 0.730 nan 8.270 nan 0.000 0.398 325 G N 0.869 109.621 108.800 -0.079 0.000 2.588 325 G HA2 0.562 4.522 3.960 -0.000 0.000 0.281 325 G HA3 0.562 4.522 3.960 -0.000 0.000 0.281 325 G C -0.461 174.379 174.900 -0.099 0.000 1.236 325 G CA -0.997 44.059 45.100 -0.074 0.000 0.969 325 G HN 0.556 nan 8.290 nan 0.000 0.504 326 I N 1.740 122.256 120.570 -0.089 0.000 2.339 326 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 326 I C -1.625 174.455 176.117 -0.061 0.000 0.994 326 I CA -1.438 59.801 61.300 -0.101 0.000 1.191 326 I CB 1.433 39.367 38.000 -0.110 0.000 1.343 326 I HN 0.316 nan 8.210 nan 0.000 0.458 331 K N 0.124 120.503 120.400 -0.035 0.000 2.089 331 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 331 K C 2.515 179.109 176.600 -0.010 0.000 1.048 331 K CA 2.467 58.736 56.287 -0.029 0.000 0.926 331 K CB -0.414 32.076 32.500 -0.016 0.000 0.714 331 K HN 0.462 nan 8.250 nan 0.000 0.448 332 A N 0.174 122.990 122.820 -0.007 0.000 2.015 332 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 332 A C 2.143 179.727 177.584 -0.000 0.000 1.163 332 A CA 1.561 53.599 52.037 0.000 0.000 0.646 332 A CB -0.621 18.378 19.000 -0.001 0.000 0.806 332 A HN 0.529 nan 8.150 nan 0.000 0.448 333 G N -0.845 107.949 108.800 -0.010 0.000 2.920 333 G HA2 0.298 4.258 3.960 -0.000 0.000 0.208 333 G HA3 0.298 4.258 3.960 -0.000 0.000 0.208 333 G C 0.535 175.426 174.900 -0.014 0.000 1.159 333 G CA -0.263 44.830 45.100 -0.012 0.000 0.784 333 G HN 0.402 nan 8.290 nan 0.000 0.535 334 L N 0.605 121.818 121.223 -0.015 0.000 2.439 334 L HA 0.247 4.587 4.340 -0.000 0.000 0.269 334 L C 0.213 177.095 176.870 0.020 0.000 1.179 334 L CA -0.454 54.374 54.840 -0.019 0.000 0.828 334 L CB 0.928 42.974 42.059 -0.021 0.000 1.106 334 L HN 0.020 nan 8.230 nan 0.000 0.467 335 K N 2.089 122.496 120.400 0.011 0.000 2.350 335 K HA 0.088 4.408 4.320 -0.000 0.000 0.279 335 K C -0.668 175.980 176.600 0.080 0.000 1.027 335 K CA -0.259 56.056 56.287 0.047 0.000 0.969 335 K CB 0.389 32.901 32.500 0.020 0.000 0.954 335 K HN 0.266 nan 8.250 nan 0.000 0.474 336 Y N 1.406 121.706 120.300 0.000 0.000 2.544 336 Y HA 0.165 4.715 4.550 -0.000 0.000 0.330 336 Y C 1.198 177.105 175.900 0.011 0.000 1.136 336 Y CA 1.276 59.378 58.100 0.003 0.000 1.417 336 Y CB 0.413 38.868 38.460 -0.008 0.000 1.229 336 Y HN 0.903 nan 8.280 nan 0.000 0.532 337 G N 3.666 112.167 108.800 -0.500 0.000 2.137 337 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.237 337 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.237 337 G C -1.031 173.780 174.900 -0.148 0.000 1.002 337 G CA 0.087 44.940 45.100 -0.412 0.000 0.702 337 G HN 0.768 nan 8.290 nan 0.000 0.515 338 V N 0.494 120.347 119.914 -0.102 0.000 2.531 338 V HA 0.700 4.820 4.120 -0.000 0.000 0.301 338 V C 0.858 176.891 176.094 -0.102 0.000 1.034 338 V CA -0.110 62.136 62.300 -0.090 0.000 0.865 338 V CB 1.742 33.522 31.823 -0.072 0.000 0.995 338 V HN 0.610 nan 8.190 nan 0.000 0.424 339 S N 3.911 119.531 115.700 -0.135 0.000 2.568 339 S HA 0.220 4.690 4.470 -0.000 0.000 0.282 339 S C 0.911 175.366 174.600 -0.242 0.000 1.338 339 S CA -0.026 58.081 58.200 -0.155 0.000 1.045 339 S CB 0.280 63.396 63.200 -0.140 0.000 0.873 339 S HN 0.724 nan 8.310 nan 0.000 0.516 340 I N 1.591 121.945 120.570 -0.359 0.000 3.976 340 I HA 0.269 4.439 4.170 -0.000 0.000 0.337 340 I C 0.690 176.725 176.117 -0.137 0.000 1.359 340 I CA -0.378 60.711 61.300 -0.353 0.000 1.098 340 I CB -0.235 37.362 38.000 -0.671 0.000 1.027 340 I HN 0.615 nan 8.210 nan 0.000 0.394 341 T N -2.327 112.195 114.554 -0.054 0.000 2.121 341 T HA 0.303 4.653 4.350 -0.000 0.000 0.197 341 T C 0.013 174.714 174.700 0.001 0.000 0.822 341 T CA -0.449 61.676 62.100 0.041 0.000 1.195 341 T CB -0.316 68.635 68.868 0.138 0.000 3.009 341 T HN -0.002 nan 8.240 nan 0.000 0.449 342 D N 2.091 122.504 120.400 0.021 0.000 2.506 342 D HA 0.432 5.072 4.640 -0.000 0.000 0.234 342 D C 0.230 176.475 176.300 -0.091 0.000 1.143 342 D CA 0.195 54.186 54.000 -0.015 0.000 0.871 342 D CB 0.378 41.171 40.800 -0.012 0.000 1.190 342 D HN 0.817 nan 8.370 nan 0.000 0.459 343 A N 1.824 124.578 122.820 -0.109 0.000 2.407 343 A HA 0.368 4.688 4.320 -0.000 0.000 0.248 343 A C -0.066 177.320 177.584 -0.330 0.000 1.082 343 A CA -0.303 51.573 52.037 -0.268 0.000 0.785 343 A CB 0.352 19.224 19.000 -0.214 0.000 1.020 343 A HN 0.658 nan 8.150 nan 0.000 0.489 344 C N 1.449 120.429 119.300 -0.533 0.000 2.707 344 C HA 0.609 5.069 4.460 -0.000 0.000 0.313 344 C C 0.414 175.184 174.990 -0.367 0.000 1.209 344 C CA -0.654 58.168 59.018 -0.327 0.000 1.635 344 C CB 0.864 28.477 27.740 -0.213 0.000 2.206 344 C HN 0.873 nan 8.230 nan 0.000 0.485 345 I N 1.314 121.889 120.570 0.009 0.000 2.754 345 I HA 0.578 4.747 4.170 -0.000 0.000 0.285 345 I C 0.714 176.872 176.117 0.069 0.000 1.166 345 I CA 0.403 61.788 61.300 0.143 0.000 1.417 345 I CB 0.050 38.152 38.000 0.169 0.000 1.382 345 I HN 0.709 nan 8.210 nan 0.000 0.588 346 G N 4.069 112.932 108.800 0.106 0.000 2.588 346 G HA2 0.040 4.000 3.960 -0.000 0.000 0.281 346 G HA3 0.040 4.000 3.960 -0.000 0.000 0.281 346 G C 0.177 175.181 174.900 0.173 0.000 1.236 346 G CA -0.650 44.532 45.100 0.137 0.000 0.969 346 G HN 1.051 nan 8.290 nan 0.000 0.504 347 W N -0.144 121.205 121.300 0.082 0.000 2.354 347 W HA -0.101 4.559 4.660 -0.000 0.000 0.315 347 W C 1.997 178.536 176.519 0.034 0.000 1.206 347 W CA 1.808 59.191 57.345 0.063 0.000 1.290 347 W CB 0.031 29.507 29.460 0.028 0.000 1.152 347 W HN 0.798 nan 8.180 nan 0.000 0.489 348 E N -0.219 119.958 120.200 -0.038 0.000 2.077 348 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 348 E C 2.058 178.554 176.600 -0.174 0.000 0.989 348 E CA 2.479 58.804 56.400 -0.126 0.000 0.800 348 E CB -0.603 29.118 29.700 0.035 0.000 0.746 348 E HN 0.089 nan 8.360 nan 0.000 0.452 349 T N 0.324 114.827 114.554 -0.086 0.000 2.803 349 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 349 T C 1.908 176.525 174.700 -0.138 0.000 1.052 349 T CA 1.681 63.740 62.100 -0.068 0.000 1.136 349 T CB -0.365 68.512 68.868 0.015 0.000 0.864 349 T HN 0.193 nan 8.240 nan 0.000 0.467 350 T N 1.279 115.685 114.554 -0.247 0.000 2.851 350 T HA -0.003 4.347 4.350 -0.000 0.000 0.262 350 T C 1.910 176.349 174.700 -0.435 0.000 1.043 350 T CA 0.915 62.828 62.100 -0.312 0.000 1.140 350 T CB -0.159 68.493 68.868 -0.359 0.000 0.872 350 T HN 0.465 nan 8.240 nan 0.000 0.446 351 E N 0.793 120.598 120.200 -0.657 0.000 2.070 351 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 351 E C 2.018 178.469 176.600 -0.248 0.000 1.004 351 E CA 1.508 57.606 56.400 -0.505 0.000 0.805 351 E CB -0.063 29.357 29.700 -0.467 0.000 0.744 351 E HN 0.378 nan 8.360 nan 0.000 0.451 352 D N -0.501 119.780 120.400 -0.197 0.000 2.097 352 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 352 D C 1.947 178.196 176.300 -0.084 0.000 0.984 352 D CA 1.220 55.153 54.000 -0.112 0.000 0.826 352 D CB -0.213 40.533 40.800 -0.090 0.000 0.973 352 D HN 0.069 nan 8.370 nan 0.000 0.460 353 V N 0.660 120.525 119.914 -0.083 0.000 2.252 353 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 353 V C 2.827 178.899 176.094 -0.036 0.000 1.056 353 V CA 1.596 63.876 62.300 -0.033 0.000 1.022 353 V CB -0.561 31.263 31.823 0.002 0.000 0.641 353 V HN 0.320 nan 8.190 nan 0.000 0.445 354 L N -0.939 120.232 121.223 -0.088 0.000 2.056 354 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 354 L C 2.790 179.626 176.870 -0.057 0.000 1.078 354 L CA 1.588 56.381 54.840 -0.079 0.000 0.749 354 L CB -0.515 41.473 42.059 -0.119 0.000 0.901 354 L HN 0.235 nan 8.230 nan 0.000 0.433 355 R N 0.074 120.533 120.500 -0.067 0.000 2.091 355 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 355 R C 2.294 178.577 176.300 -0.030 0.000 1.136 355 R CA 1.399 57.471 56.100 -0.046 0.000 0.959 355 R CB -0.191 30.079 30.300 -0.050 0.000 0.856 355 R HN 0.302 nan 8.270 nan 0.000 0.437 356 K N 0.467 120.850 120.400 -0.028 0.000 2.097 356 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 356 K C 2.054 178.652 176.600 -0.004 0.000 1.049 356 K CA 0.937 57.214 56.287 -0.016 0.000 0.933 356 K CB -0.083 32.407 32.500 -0.016 0.000 0.717 356 K HN 0.171 nan 8.250 nan 0.000 0.442 357 L N 0.234 121.459 121.223 0.004 0.000 2.141 357 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 357 L C 2.356 179.227 176.870 0.001 0.000 1.094 357 L CA 0.953 55.803 54.840 0.016 0.000 0.763 357 L CB -0.365 41.706 42.059 0.020 0.000 0.908 357 L HN 0.220 nan 8.230 nan 0.000 0.437 358 A N -0.313 122.501 122.820 -0.010 0.000 1.898 358 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 358 A C 2.478 180.057 177.584 -0.008 0.000 1.181 358 A CA 1.460 53.489 52.037 -0.012 0.000 0.620 358 A CB -0.590 18.400 19.000 -0.017 0.000 0.819 358 A HN 0.453 nan 8.150 nan 0.000 0.442 359 A N 0.201 123.016 122.820 -0.008 0.000 1.873 359 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 359 A C 2.539 180.122 177.584 -0.003 0.000 1.193 359 A CA 2.508 54.541 52.037 -0.006 0.000 0.629 359 A CB -1.240 17.756 19.000 -0.008 0.000 0.826 359 A HN 1.188 nan 8.150 nan 0.000 0.447 360 A N -0.836 121.984 122.820 0.000 0.000 1.986 360 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 360 A C 2.220 179.806 177.584 0.004 0.000 1.171 360 A CA 1.961 54.001 52.037 0.004 0.000 0.640 360 A CB -0.867 18.140 19.000 0.011 0.000 0.811 360 A HN 0.448 nan 8.150 nan 0.000 0.451 361 V N -0.262 119.653 119.914 0.001 0.000 2.379 361 V HA -0.220 3.899 4.120 -0.000 0.000 0.245 361 V C 2.601 178.693 176.094 -0.003 0.000 1.044 361 V CA 1.991 64.290 62.300 -0.002 0.000 1.036 361 V CB -0.772 31.047 31.823 -0.007 0.000 0.664 361 V HN 0.525 nan 8.190 nan 0.000 0.453 362 R N -0.252 120.245 120.500 -0.004 0.000 2.075 362 R HA -0.225 4.114 4.340 -0.000 0.000 0.230 362 R C 2.443 178.741 176.300 -0.002 0.000 1.140 362 R CA 1.795 57.893 56.100 -0.004 0.000 0.928 362 R CB -0.620 29.677 30.300 -0.004 0.000 0.834 362 R HN 0.351 nan 8.270 nan 0.000 0.429 363 Q N 1.195 120.994 119.800 -0.001 0.000 2.156 363 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 363 Q C 1.934 177.935 176.000 0.001 0.000 0.995 363 Q CA 1.922 57.725 55.803 -0.000 0.000 0.877 363 Q CB -0.332 28.406 28.738 0.000 0.000 0.920 363 Q HN 0.236 nan 8.270 nan 0.000 0.416 364 R N -0.622 119.879 120.500 0.002 0.000 2.092 364 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 364 R C 2.292 178.593 176.300 0.002 0.000 1.119 364 R CA 1.135 57.237 56.100 0.003 0.000 0.970 364 R CB -0.069 30.233 30.300 0.004 0.000 0.864 364 R HN 0.192 nan 8.270 nan 0.000 0.440 365 R N 0.297 120.797 120.500 -0.000 0.000 2.112 365 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 365 R C 2.169 178.470 176.300 0.000 0.000 1.137 365 R CA 1.975 58.075 56.100 -0.001 0.000 0.944 365 R CB -0.183 30.116 30.300 -0.002 0.000 0.857 365 R HN 0.289 nan 8.270 nan 0.000 0.435 366 E N 0.158 120.358 120.200 0.000 0.000 2.021 366 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 366 E C 2.146 178.746 176.600 0.001 0.000 1.015 366 E CA 1.389 57.789 56.400 0.001 0.000 0.824 366 E CB -0.675 29.026 29.700 0.000 0.000 0.762 366 E HN 0.128 nan 8.360 nan 0.000 0.454 367 V N 2.208 122.123 119.914 0.002 0.000 2.370 367 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 367 V C 1.162 177.258 176.094 0.003 0.000 1.068 367 V CA 1.335 63.637 62.300 0.003 0.000 1.061 367 V CB -0.658 31.167 31.823 0.004 0.000 0.656 367 V HN 0.200 nan 8.190 nan 0.000 0.455 368 N N 0.000 118.702 118.700 0.003 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.052 53.050 0.003 0.000 0.885 368 N CB 0.000 38.489 38.487 0.003 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667